diff --git a/tools/msi2lmp/README b/tools/msi2lmp/README
deleted file mode 100644
index e3477a359f85fed112cdad20ca9699d19b0ef460..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/README
+++ /dev/null
@@ -1,173 +0,0 @@
-Stephanie Teich-McGoldrick (Sandai) is the current maintainer
-of the msi2lmp tool. She can be contacted at steichm at sandia.gov
-
-02 Aug 2013 Axel Kohlmeyer <akohlmey@gmail.com>
-
-Added rudimentary support for OPLS-AA based on
-input provided by jeff greathouse.
-
-18 Jul 2013 Axel Kohlmeyer <akohlmey@gmail.com>
-
-Added support for writing out image flags
-Improved accuracy of atom masses
-Added flag for shifting the entire system
-Fixed some minor logic bugs and prepared
-for supporting other force fields and morse style bonds.
-
-12 Jul 2013 Axel Kohlmeyer <akohlmey@gmail.com>
-
-Fixed the bug that caused improper coefficients to be wrong
-Cleaned up the handling of box parameters and center the box
-by default around the system/molecule. Added a flag to make
-this step optional and center the box around the origin instead.
-Added a regression test script with examples.
-
-1 Jul 2013 Axel Kohlmeyer <akohlmey@gmail.com>
-
-Cleanup and improved port to windows.
-Removed some more static string limits.
-Added print level 3 for additional output.
-Make code stop at missing force field parameters
-and added -i flag to override this.
-Safer argument checking.
-Provide short versions for all flags.
-
-23 Sep 2011
-
-added support for triclinic boxes
-see msi2lmp/TriclinicModification.pdf doc for details
-
------------------------------
-
- msi2lmp V3.6 4/10/2005
-
- This program uses the .car and .mdf files from MSI/Biosyms's INSIGHT
- program to produce a LAMMPS data file.
-
- 1. Building msi2lmp3
-
- Use the Makefile in the src directory. It is
- currently set up for gcc. One will have to modify
- it to use a different compiler.
-
- 2. Testing the program
-
- There are three pairs (.car and .mdf) files in the
- test directory: crambin, nylon and phen3_cff97. The
- atom types in crambin and nylon are cvff (Class I) atom
- types and those in phen3_cff97 are cff9x (Class II) atom types.
- Two forcefield files, cvff.frc and cff91.frc, are needed
- generate lammps data files for these three test files. To
- run it you would:
-
- % setenv BIOSYM_LIBRARY ../biosym_frc_files
- % ../src/msi2lmp.exe nylon -class I -frc cvff > data.nylon
- % ../src/msi2lmp.exe crambin -class I -frc cvff > data.crambin
- % ../src/msi2lmp.exe phen3_cff97 -class II -frc cff91 > data.phen3_cff97
-
- Three files should be generated: data.nylon, data.crambin
- and data.phen3_cff97. These can be compared against
- data.x in the directory correct. If there are differences,
- first recompile the program with no optimization and try again.
- If there are still differences, send email to jec@mayo.edu
-
- Note: you will see many "Unable to find..." parameters messages
- in the phen3_cff97 test case. Most of those parameters
- exist in cff95.frc, but not in cff91.frc
-
- 3. To run the program
-
- The program is started by supplying information at the command prompt
- according to the usage described below.
-
- USAGE: msi2lmp.exe ROOTNAME {-2001} {-print #} {-class #} {-frc FRC_FILE}
-
- -- msi2lmp.exe is the name of the executable
- -- ROOTNAME is the base name of the .car and .mdf files
- -- -2001
- Output lammps files for LAMMPS version 2001 (F90 version)
- Default is to write output for the C++ version of LAMMPS
-
- -- -print (or -p)
- # is the print level 0 - silent except for error messages
- 1 - minimal (default)
- 2 - verbose (usual for developing and
- checking new data files for consistency)
- 3 - even more verbose (additional debug info)
-
- -- -ignore (or -i) ignore errors about missing force field parameters
- and treat them as warnings instead.
-
- -- -class (or -c)
- # is the class of forcefield to use (I or 1 = Class I e.g., CVFF)
- (II or 2 = Class II e.g., CFFx)
- default is -class I
-
- -- -frc (or -f) specifies name of the forcefield file (e.g., cff91)
-
- If the file name includes a directory component (or drive letter on Windows),
- then the name is used as is. Otherwise, the program looks for the forcefield
- file in $BIOSYM_LIBRARY (or %BIOSYM_LIBRARY% on Windows).
- If $BIOSYM_LIBRARY is not set, ../biosym_frc_files is used (for testing).
- If the file name does not end in .frc, then .frc is appended to the name.
-
- For example, -frc cvff (assumes cvff.frc is in $BIOSYM_LIBRARY
- or ../biosym_frc_files)
-
- -frc cff/cff91 (assumes cff91.frc is in cff)
-
- -frc /usr/local/biosym/forcefields/cff95
- (assumes cff95.frc is in /usr/local/biosym/forcefields/)
-
- By default, the program uses $BIOSYM_LIBRARY/cvff.frc or ../biosym_frc_files/cvff.frc
-
- -- the LAMMPS data file is written to ROOTNAME.lammps{01/05},
- protocol and error information is written to the screen.
-
-****************************************************************
-*
-* Msi2lmp3
-*
-* This is the third version of a program that generates a LAMMPS
-* data file based on the information in MSI .car (atom
-* coordinates), .mdf (molecular topology) and .frc (forcefield)
-* files. The .car and .mdf files are specific to a molecular
-* system while the .frc file is specific to a forcefield version.
-* The only coherency needed between .frc and .car/.mdf files are
-* the atom types.
-*
-* The first version was written by Steve Lustig at Dupont, but
-* required using Discover to derive internal coordinates and
-* forcefield parameters
-*
-* The second version was written by Michael Peachey while an
-* intern in the Cray Chemistry Applications Group managed
-* by John Carpenter. This version derived internal coordinates
-* from the mdf file and looked up parameters in the frc file
-* thus eliminating the need for Discover.
-*
-* The third version was written by John Carpenter to optimize
-* the performance of the program for large molecular systems
-* (the original code for deriving atom numbers was quadratic in time)
-* and to make the program fully dynamic. The second version used
-* fixed dimension arrays for the internal coordinates.
-*
-* The current maintainer is only reluctantly doing so because John Mayo no longer
-* needs this code.
-*
-* V3.2 corresponds to adding code to MakeLists.c to gracefully deal with
-* systems that may only be molecules of 1 to 3 atoms. In V3.1, the values
-* for number_of_dihedrals, etc. could be unpredictable in these systems.
-*
-* V3.3 was generated in response to a strange error reading a MDF file generated by
-* Accelys' Materials Studio GUI. Simply rewriting the input part of ReadMdfFile.c
-* seems to have fixed the problem.
-*
-* V3.4 and V3.5 are minor upgrades to fix bugs associated mostly with .car and .mdf files
-* written by Accelys' Materials Studio GUI.
-*
-* V3.6 outputs to LAMMPS 2005 (C++ version).
-*
-* Contact: Kelly L. Anderson, kelly.anderson@cantab.net
-*
-* April 2005
diff --git a/tools/msi2lmp/TriclinicModification.pdf b/tools/msi2lmp/TriclinicModification.pdf
deleted file mode 100644
index a88bb902f0da05d2ea9e776986c6732e0e37b480..0000000000000000000000000000000000000000
Binary files a/tools/msi2lmp/TriclinicModification.pdf and /dev/null differ
diff --git a/tools/msi2lmp/biosym_frc_files/README b/tools/msi2lmp/biosym_frc_files/README
deleted file mode 100644
index 84ce6651f1441bdebc346d5bd23f6e2099c67fe1..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/biosym_frc_files/README
+++ /dev/null
@@ -1,10 +0,0 @@
-Copy cvff.frc and cff9*.frc or any other *.frc files (which you have
-license to use) to this directory for use with msi2lmp.
-
-Note that LAMMPS does not distribute Accelrys (or old BioSym)
-force field files, since they are proprietary. All the
-files in this directory that are part of the LAMMPS distribution
-are are openly available files that are in the public domain.
-
-
-
diff --git a/tools/msi2lmp/biosym_frc_files/cff91.frc b/tools/msi2lmp/biosym_frc_files/cff91.frc
deleted file mode 100644
index 9aa071c313e781b29c3e24f299e089335f7ddff6..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/biosym_frc_files/cff91.frc
+++ /dev/null
@@ -1,4758 +0,0 @@
-!BIOSYM forcefield 1
-
-#version cff91_2.frc 2.0 01-Jul-92
-
-#define cff91
-
-> This is the class II cff91 forcefield
-
-!Ver Ref Function Label
-!---- --- --------------------------------- ------
- 1.0 1 atom_types cff91
- 1.0 1 equivalence cff91
- 1.0 1 quartic_bond cff91
- 1.0 1 quartic_angle cff91
- 1.0 1 bond-bond cff91
- 1.0 1 bond-angle cff91
- 1.0 1 torsion_3 cff91
- 1.0 1 angle-angle-torsion_1 cff91
- 1.0 1 end_bond-torsion_3 cff91
- 1.0 1 middle_bond-torsion_3 cff91
- 1.0 1 angle-torsion_3 cff91
- 1.0 1 torsion-torsion_1 cff91
- 2.0 2 wilson_out_of_plane cff91 cff91_auto
- 1.0 1 angle-angle cff91
- 1.0 1 bond-bond_1_3 cff91
- 2.0 2 auto_equivalence cff91_auto
- 2.0 2 quadratic_bond cff91_auto
- 2.0 2 quadratic_angle cff91_auto
- 2.0 2 torsion_1 cff91_auto
- 2.0 2 nonbond(9-6) cff91
- 2.0 2 bond_increments cff91
-
-
-
-
-#atom_types cff91
-
-> Atom type definitions for any variant of cff91
-> Masses from CRC 1973/74 pages B-250.
-
-!Ver Ref Type Mass Element Connection Comment
-!---- --- ---- ---------- ------- -----------------------------------------
- 1.0 1 c 12.01115 C 4 generic SP3 carbon
- 1.0 1 c3 12.01115 C 4 sp3 carbon with 3 hHs 1 heavy
- 1.0 1 c2 12.01115 C 4 sp3 carbon with 2 H's, 2 Heavy's
- 1.0 1 co 12.01115 C 4 sp3 carbon in acetals
- 1.0 1 c3m 12.01115 C 4 sp3 carbon in 3-membered ring
- 1.0 1 c4m 12.01115 C 4 sp3 carbon in 4-membered ring
- 2.0 1 coh 12.01115 C 4 sp3 carbon in acetals with hydrogen
- 2.0 2 c3h 12.01115 C 4 sp3 carbon in 3-membered ring with hydrogens
- 2.0 2 c4h 12.01115 C 4 sp3 carbon in 4-membered ring with hydrogens
- 1.0 1 c1 12.01115 C 4 sp3 carbon with 1 H 3 heavies
- 1.0 1 ca 12.01115 C 4 general amino acid alpha carbon (sp3)
- 1.0 1 cg 12.01115 C 4 sp3 alpha carbon in glycine
- 1.0 1 c= 12.01115 C 3 non aromatic end doubly bonded carbon
- 2.0 3 c=1 12.01115 C 3 non aromatic, next to end doubly bonded carbon
- 2.0 3 c=2 12.01115 C 3 non aromatic doubly bonded carbon
- 2.0 4 c* 12.01115 C 3 carbon in carbonyl group, non_amides
- 1.0 1 c" 12.01115 C 3 carbon in carbonyl group, non_amides
- 1.0 1 c' 12.01115 C 3 carbon in carbonyl group of amides
- 1.0 1 cp 12.01115 C 3 sp2 aromatic carbon
- 1.0 1 c5 12.01115 C 3 sp2 aromatic carbon in 5-membered ring
- 1.0 1 c- 12.01115 C 3 C in charged carboxylate
- 1.0 1 cr 12.01115 C 3 C in neutral arginine
- 1.0 1 c+ 12.01115 C 3 C in guanidinium group
- 1.0 1 cs 12.01115 C 3 sp2 aromatic carbon in 5 membered ring next to S
- 1.0 1 ci 12.01115 C 3 sp2 aromatic carbon in charged imidazole ring (His+)
- 1.0 1 ct 12.01115 C 2 sp carbon involved in a triple bond
- 2.0 6 ct2 12.01115 C 2 sp carbon in CO2
- 1.0 1 na 14.00670 N 3 sp3 nitrogen in amines
- 1.0 1 n3m 14.00670 N 3 sp3 nitrogen in 3- membered ring
- 1.0 1 n4m 14.00670 N 3 sp3 nitrogen in 4- membered ring
- 2.0 2 n3n 14.00670 N 3 sp2 nitrogen in 3- membered ring
- 2.0 2 n4n 14.00670 N 3 sp2 nitrogen in 4- membered ring
- 1.0 1 nb 14.00670 N 3 sp2 nitrogen in aromatic amines
- 1.0 1 nn 14.00670 N 3 sp2 nitrogen in aromatic amines
- 1.0 1 n 14.00670 N 3 generic sp2 nitrogen (in amids))
- 1.0 1 np 14.00670 N 2 sp2 nitrogen in 5- or 6- membered ring
- 2.0 2 npc 14.00670 N 3 sp2 nitrogen in 5- or 6- membered ring bonded to a heavy atom
- 1.0 1 nh 14.00670 N 3 sp2 nitrogen in 5-or 6- membered ring with hydrogen attached
- 2.0 2 nho 14.00670 N 3 sp2 nitrogen in 6- membered ring next to a carbonyl group and with a hydrogen
- 2.0 2 nh+ 14.00670 N 3 protonated nitrogen in 6- membered ring with hydrogen attached
- 1.0 1 n+ 14.00670 N 4 sp3 nitrogen in protonated amines
- 1.0 1 n4 14.00670 N 4 sp3 nitrogen in protonated amines
- 1.0 1 nr 14.00670 N 3 sp2 nitrogen (NH2) in guanidinium group (HN=C(NH2)2)
- 1.0 1 n= 14.00670 N 2 non aromatic end doubly bonded nitrogen
- 2.0 3 n=1 14.00670 N 2 non aromatic, next to end doubly bonded carbon
- 2.0 3 n=2 14.00670 N 2 non aromatic doubly bonded nitrogen
- 1.0 1 ni 14.00670 N 3 nitrogen in charged imidazole ring
- 1.0 1 n1 14.00670 N 3 sp2 nitrogen in charged arginine
- 1.0 1 n2 14.00670 N 3 sp2 nitrogen (NH2) in guanidinium group (HN=C(NH2)2)
- 1.0 1 nt 14.00670 N 1 sp nitrogen involved in a triple bond
- 1.0 1 nz 14.00670 N 1 sp nitrogen in N2
- 1.0 1 o 15.99940 O 2 generic SP3 oxygen
- 1.0 1 oh 15.99940 O 2 oxygen bonded to hydrogen
- 1.0 1 oc 15.99940 O 2 sp3 oxygen in ether or acetals
- 1.0 1 oe 15.99940 O 2 sp3 oxygen in ester
- 1.0 1 o3e 15.99940 O 2 sp3 oxygen in three membered ring
- 1.0 1 o4e 15.99940 O 2 sp3 oxygen in four membered ring
- 1.0 1 o' 15.99940 O 1 oxygen in carbonyl group
- 1.0 1 op 15.99940 O 2 sp2 aromatic in 5 membered ring
- 1.0 1 o* 15.99940 O 2 oxygen in water
- 1.0 1 o- 15.99940 O 1 partial double oxygen bonded to something then bonded to another
-! partial double oxygen
- 1.0 1 h 1.007970 H 1 generic hydrogen bound to C, Si,or H
- 1.0 1 h* 1.007970 H 1 hydrogen bonded to nitrogen, Oxygen
- 1.0 1 h+ 1.007970 H 1 charged hydrogen in cations
- 1.0 1 hs 1.007970 H 1 hydrogen bonded to sulfur
- 1.0 1 hc 1.007970 H 1 hydrogen bonded to carbon
- 1.0 1 hp 1.007970 H 1 hydrogen bonded to phosphorus
- 1.0 1 ho 1.007970 H 1 hydrogen bonded to oxygen
- 1.0 1 hn 1.007970 H 1 hydrogen bonded to nitrogen
- 1.0 1 hi 1.007970 H 1 Hydrogen in charged imidazole ring
- 1.0 1 hw 1.007970 H 1 hydrogen in water
- 1.0 1 dw 2.014000 D 1 deuterium in heivy water
- 1.0 1 s 32.06400 S 2 sp3 sulfur
- 1.0 1 sc 32.06400 S 2 sp3 sulfur in methionines (C-S-C) group
- 2.0 2 s3e 32.06400 S 2 sulfur in three membered ring
- 2.0 2 s4e 32.06400 S 2 sulfur in four membered ring
- 1.0 1 s1 32.06400 S 2 sp3 sulfur involved in (S-S) group of disulfides
- 1.0 1 sh 32.06400 S 2 sp3 sulfur in sulfhydryl (-SH) group (e.g. cysteine)
- 1.0 1 sp 32.06400 S 2 sulfur in an aromatic ring (e.g. thiophene)
- 1.0 1 s' 32.06400 S 1 S in thioketone group
- 1.0 1 s- 32.06400 S 1 partial double sulfur bonded to something then bonded to another
-! partial double oxygen or sulfur
- 1.0 1 p 30.97380 P 4 general phosphorous atom
- 1.0 1 si 28.08600 Si 4 silicon atom
- 1.0 1 ca+ 40.08000 Ca 1 calcium ion
- 1.0 1 f 18.99840 F 1 fluorine atom
- 1.0 1 cl 35.45300 Cl 1 chlorine atom
- 1.0 1 Cl 35.45300 Cl 1 chlorine ion
- 1.0 1 br 79.90900 Br 1 bromine atom
- 1.0 1 Br 79.90900 Br 1 bromine ion
- 1.0 1 i 126.9044 I 1 iodine atom
- 1.0 1 Na 22.98980 Na 1 sodium ion
- 1.0 1 lp 1.000000 L 1 lone pair
- 1.0 1 ar 39.94800 Ar 0 Argon atom
-
-
-#equivalence cff91
-
-
-! Equivalences
-! -----------------------------------------
-!Ver Ref Type NonB Bond Angle Torsion OOP
-!---- --- ---- ---- ---- ----- ------- ----
- 1.0 1 h h h h h h
- 1.0 1 hs h h h h h
- 1.0 1 hc h h h h h
- 1.0 1 hp h h h h h
- 1.0 1 h* h* h* h* h* h*
- 1.0 1 hn h* h* h* h* h*
- 1.0 1 hi h* hi h* h* h*
- 1.0 1 ho h* h* h* h* h*
- 1.0 1 hw h* h* h* h* h*
- 1.0 1 h+ h+ h+ h+ h+ h+
- 1.0 1 dw h* h* h* h* h*
- 1.0 1 c c c c c c
- 1.0 1 c3 c c c c c
- 1.0 1 c2 c c c c c
- 1.0 1 co c c c c c
- 1.0 1 c3m c c c c c
- 1.0 1 c4m c c c c c
- 2.0 2 coh c c c c c
- 2.0 2 c3h c c c c c
- 2.0 2 c4h c c c c c
- 1.0 1 c1 c c c c c
- 1.0 1 ca c c c c c
- 1.0 1 cg c c c c c
- 1.0 1 c= c= c= c= c= c=
- 2.0 3 c=1 c= c=1 c= c=1 c=
- 2.0 3 c=2 c= c=2 c= c=2 c=
- 2.0 4 c* c* c* c* c* c*
- 2.0 4 c" c* c* c* c* c*
- 1.0 1 c' c' c' c' c' c'
- 1.0 1 cp cp cp cp cp cp
- 1.0 1 c5 cp cp cp cp cp
- 1.0 1 cs cp cp cp cp cp
- 1.0 1 ci cp cp cp cp cp
- 1.0 1 cr cr cr cr cr cr
- 1.0 1 c+ c+ c+ c+ c+ c+
- 1.0 1 c- c- c- c- c- c-
- 2.0 7 ct c= ct ct ct ct
- 2.0 6 ct2 c= ct2 ct2 ct2 ct2
- 1.0 1 n n n n n n
- 2.0 2 n3n n n n n n
- 2.0 2 n4n n n n n n
- 1.0 1 na na na na na na
- 1.0 1 n3m na na na na na
- 1.0 1 n4m na na na na na
- 1.0 1 nn nn nn nn nn nn
- 1.0 1 nb nn nn nn nn nn
- 1.0 1 n+ n+ n+ n+ n+ n+
- 1.0 1 n4 n+ n+ n+ n+ n+
- 1.0 1 np np np np np np
- 2.0 2 npc nh nh nh nh nh
- 1.0 1 nh nh nh nh nh nh
- 2.0 2 nho nh nh nh nh nh
- 2.0 2 nh+ nh nh+ nh nh nh
- 1.0 1 nr nr nr nr nr nr
- 1.0 1 n2 nr nr nr nr nr
- 1.0 1 n= n= n= n= n= n=
- 1.0 1 n=1 n= n=1 n= n=1 n=
- 1.0 1 n=2 n= n=2 n= n=2 n=
- 1.0 1 n1 nr nr nr nr nr
- 1.0 1 ni nh nh nh nh nh
- 2.0 5 nt n= nt nt nt nt
- 1.0 10 nz n= nz nz nz nz
- 1.0 1 o' o' o' o' o' o'
- 1.0 1 op op op op op op
- 1.0 1 o o o o o o
- 1.0 1 oc o o o o o
- 1.0 1 oe o o o o o
- 1.0 1 o3e o o o o o
- 1.0 1 o4e o o o o o
- 1.0 1 o- o- o- o- o- o-
- 1.0 1 o* o* o* o* o* o*
- 1.0 1 oh o o o o o
- 1.0 1 s s s s s s
- 1.0 1 sc s s s s s
- 2.0 2 s3e s s s s s
- 2.0 2 s4e s s s s s
- 1.0 1 s1 s s s s s
- 1.0 1 sh s s s s s
- 1.0 1 sp sp sp sp sp sp
- 1.0 11 s' sp s' s' s' s'
- 1.0 11 s- sp s- s- s- s-
- 1.0 1 p p p p p p
- 1.0 1 pz p p p p p
- 1.0 1 f f f f f f
- 1.0 1 i i i i i i
- 1.0 1 cl cl cl cl cl cl
- 1.0 1 br br br br br br
- 1.0 1 si si si si si si
- 1.0 1 sz sz sz sz sz sz
- 1.0 1 nu nu nu nu nu nu
- 1.0 1 Cl Cl Cl Cl Cl Cl
- 1.0 1 Br Br Br Br Br Br
- 1.0 1 Na Na Na Na Na Na
- 1.0 1 ar ar ar ar ar ar
- 2.0 9 ca+ ca+ ca+ ca+ ca+ ca+
-
-
-
-
-#auto_equivalence cff91_auto
-
-! Equivalences
-! -----------------------------------------
-!Ver Ref Type NonB Bond Bond Angle Angle Torsion Torsion OOP OOP
-! Inct End atom Apex atom End Atoms Center Atoms End Atom Center Atom
-!---- --- ---- ---- ------ ---- ---------- --------- --------- ----------- -------- -----------
- 2.0 2 h h h h_ h_ h_ h_ h_ h_ h_
- 2.0 2 d h h h_ h_ h_ h_ h_ h_ h_
- 2.0 2 hc h h h_ h_ h_ h_ h_ h_ h_
- 2.0 2 hn h* h* h_ h_ h_ h_ h_ h_ h_
- 2.0 2 ho h* h* h_ h_ h_ h_ h_ h_ h_
- 2.0 2 hp h h h_ h_ h_ h_ h_ h_ h_
- 2.0 2 hs h h h_ h_ h_ h_ h_ h_ h_
- 2.0 2 h* h* h* h_ h_ h_ h_ h_ h_ h_
- 2.0 2 hw h* h* h_ h_ h_ h_ h_ h_ h_
- 2.0 2 hi h* hi h_ h_ h_ h_ h_ h_ h_
- 2.0 2 h+ h+ h+ h_ h_ h_ h_ h_ h_ h_
- 2.0 2 dw h* h* h_ h_ h_ h_ h_ h_ h_
- 2.0 2 c c c c_ c_ c_ c_ c_ c_ c_
- 2.0 2 cg c c c_ c_ c_ c_ c_ c_ c_
- 2.0 2 ca c c c_ c_ c_ c_ c_ c_ c_
- 2.0 2 c3 c c c_ c_ c_ c_ c_ c_ c_
- 2.0 2 cn c c c_ c_ c_ c_ c_ c_ c_
- 2.0 2 c2 c c c_ c_ c_ c_ c_ c_ c_
- 2.0 2 c1 c c c_ c_ c_ c_ c_ c_ c_
- 2.0 2 co c c c_ c_ c_ c_ c_ c_ c_
- 2.0 2 c3m c c c3m_ c3m_ c3m_ c_ c_ c_ c_
- 2.0 2 c4m c c c4m_ c4m_ c4m_ c_ c_ c_ c_
- 2.0 2 coh c c c_ c_ c_ c_ c_ c_ c_
- 2.0 2 c3h c c c3m_ c3m_ c3m_ c_ c_ c_ c_
- 2.0 2 c4h c c c4m_ c4m_ c4m_ c_ c_ c_ c_
- 2.0 2 cp cp cp cp_ c_ cp_ c_ cp_ c_ cp_
- 2.0 2 c5 cp cp cp_ c_ cp_ c_ cp_ c_ cp_
- 2.0 2 cs cp cp cp_ c_ cp_ c_ cp_ c_ cp_
- 2.0 2 ci cp ci cp_ c_ cp_ c_ cp_ c_ cp_
- 2.0 4 c* c* c* c'_ c_ c'_ c_ c'_ c_ c'_
- 2.0 4 c" c* c* c'_ c_ c'_ c_ c'_ c_ c'_
- 2.0 2 c' c' c' c'_ c_ c'_ c_ c'_ c_ c'_
- 2.0 2 cr cr cr cr_ c_ c'_ c_ c=_3 c_ c'_
- 2.0 2 c- c- c- c'_ c_ c'_ c_ c'_ c_ c'_
- 2.0 2 c+ c+ c+ cr_ c_ c'_ c_ c+_ c_ c'_
- 2.0 2 c= c= c= c=_3 c_ c=_ c_ c=_3 c_ c=_
- 2.0 2 c=1 c= c= c=_1 c_ c=_ c_ c=_1 c_ c=_
- 2.0 2 c=2 c= c= c=_2 c_ c=_ c_ c=_2 c_ c=_
- 2.0 7 ct c= ct ct_ c_ ct_ c_ ct_ c_ ct_
- 2.0 6 ct2 c= ct ct2_ c_ ct2_ c_ ct_ c_ ct_
- 2.0 2 na na na na_ n_ na_ n_ na_ n_ na_
- 2.0 2 n3m na na n3m_ n3m_ n3m_ n_ na_ n_ na_
- 2.0 2 n4m na na n4m_ n4m_ n4m_ n_ na_ n_ na_
- 2.0 2 np np np np_ n_ np_ n_ np_ n_ np_
- 2.0 2 npc nh nh np_ n_ np_ n_ np_ n_ np_
- 2.0 2 nh nh nh np_ n_ np_ n_ np_ n_ np_
- 2.0 2 nho nh nh np_ n_ np_ n_ np_ n_ np_
- 2.0 2 nh+ nh nh+ np_ n_ np_ n_ np_ n_ np_
- 2.0 2 ni nh nh np_ n_ np_ n_ np_ n_ np_
- 2.0 2 nn nn nn na_ n_ n_ n_ n_ n_ n_
- 2.0 2 nb nn nn np_ n_ n_ n_ n_ n_ n_
- 2.0 2 n+ n+ n+ n+_ n_ na_ n_ na_ n_ na_
- 2.0 2 n4 n+ n+ n+_ n_ na_ n_ na_ n_ na_
- 2.0 2 n n n n_ n_ n_ n_ n_ n_ n_
- 2.0 2 n3n n n n3m_ n3m_ n3m_ n_ n3n_ n_ n_
- 2.0 2 n4n n n n4m_ n4m_ n4m_ n_ n_ n_ n_
- 2.0 2 nr nr nr n_ n_ n_ n_ n_ n_ nr_
- 2.0 2 n2 nr nr n_ n_ n_ n_ n_ n_ nr_
- 2.0 2 n1 nr nr n_ n_ n_ n_ n_ n_ nr_
- 2.0 2 n= n= n= n=_3 n_ n_ n_ n=_3 n_ n=_
- 2.0 2 n=1 n= n= n=_1 n_ n_ n_ n=_1 n_ n=_
- 2.0 2 n=2 n= n= n=_2 n_ n_ n_ n=_2 n_ n=_
- 2.0 2 nt nt nt nt_ n_ nt_ n_ nt_ n_ nt_
- 2.0 2 nz nz nz nz_ n_ nz_ n_ nz_ n_ nz_
- 2.0 2 o o o o_ o_ o_ o_ o_ o_ o_
- 2.0 2 o* o* o* o_ o_ o*_ o_ o_ o_ o_
- 2.0 2 oh o o o_ o_ o_ o_ o_ o_ o_
- 2.0 2 oc o o o_ o_ o_ o_ o_ o_ o_
- 2.0 2 oe o o o_ o_ o_ o_ o_ o_ o_
- 2.0 2 o3e o o o3e_ o3e_ o3e_ o_ o_ o_ o_
- 2.0 2 o4e o o o4e_ o4e_ o4e_ o_ o_ o_ o_
- 2.0 2 op op op op_ o_ op_ o_ o_ o_ op_
- 2.0 2 o' o' o' o'_ o'_ o_ o_ o_ o_ o_
- 2.0 2 o- o- o- o-_ o'_ o_ o_ o_ o_ o_
- 2.0 2 s s s s_ s_ s_ s_ s_ s_ s_
- 2.0 2 s' s s' s'_ s'_ s_ s_ s_ s_ s_
- 2.0 2 s- s s- s-_ s'_ s_ s_ s_ s_ s_
- 2.0 2 sc s s s_ s_ s_ s_ s_ s_ s_
- 2.0 2 s3e s s s3e_ s3e_ s3e_ s_ s_ s_ s_
- 2.0 2 s4e s s s4e_ s4e_ s4e_ s_ s_ s_ s_
- 2.0 2 s1 s s s_ s_ s_ s_ s_ s_ s_
- 2.0 2 sh s s s_ s_ s_ s_ s_ s_ s_
- 2.0 2 sp sp sp sp_ s_ sp_ s_ sp_ s_ sp_
- 2.0 2 p p p p_ p_ p_ p_ p_ p_ p_
- 2.0 2 pz p p p_ p_ p_ p_ p_ p_ p_
- 2.0 2 f f f f_ f_ f_ f_ f_ f_ f_
- 2.0 2 i i i i_ f_ i_ i_ i_ i_ i_
- 2.0 2 cl cl cl cl_ f_ cl_ cl_ cl_ cl_ cl_
- 2.0 2 br br br br_ f_ br_ br_ br_ br_ br_
- 2.0 2 si si si si_ si_ si_ si_ si_ si_ si_
- 2.0 2 sz sz sz sz_ sz_ sz_ sz_ sz_ sz_ sz_
- 2.0 2 nu nu nu nu_ nu_ nu_ nu_ nu_ nu_ nu_
- 2.0 2 Cl Cl Cl Cl_ Cl_ Cl_ Cl_ Cl_ Cl_ Cl_
- 2.0 2 Br Br Br Br_ Br_ Br_ Br_ Br_ Br_ Br_
- 2.0 2 Na Na Na Na_ Na_ Na_ Na_ Na_ Na_ Na_
- 2.0 2 ar ar ar ar_ ar_ ar_ ar_ ar_ ar_ ar_
- 2.0 9 ca+ ca+ ca+ ca+_ ca+_ ca+_ ca+_ ca+_ ca+_ ca+_
-
-
-
-
-
-#quartic_bond cff91
-
-> E = K2 * (R - R0)^2 + K3 * (R - R0)^3 + K4 * (R - R0)^4
-
-!Ver Ref I J R0 K2 K3 K4
-!---- --- ---- ---- ------- -------- --------- --------
- 1.0 1 c h 1.1010 341.0000 -691.8900 844.6000
- 1.0 1 c c 1.5330 299.6700 -501.7700 679.8100
- 1.0 1 c= c= 1.3521 545.2663 -1005.6330 1225.7415
- 2.0 3 c= c=1 1.3521 545.2663 -1005.6330 1225.7415
- 2.0 3 c= c=2 1.3521 545.2663 -1005.6330 1225.7415
- 1.0 1 c c= 1.5060 312.3517 -582.1861 339.8971
- 2.0 3 c c=1 1.5060 312.3517 -582.1861 339.8971
- 2.0 3 c c=2 1.5060 312.3517 -582.1861 339.8971
- 1.0 1 c= h 1.0883 365.7679 -725.5404 781.6621
- 2.0 3 c=1 h 1.0883 365.7679 -725.5404 781.6621
- 2.0 3 c=2 h 1.0883 365.7679 -725.5404 781.6621
- 1.0 1 c o 1.4200 400.3954 -835.1951 1313.0142
- 1.0 1 h* o 0.9650 532.5062 -1282.9050 2004.7658
- 1.0 1 c na 1.4570 365.8052 -699.6368 998.4842
- 1.0 1 h* na 1.0060 466.7400 -1073.6018 1251.1056
- 1.0 1 c s 1.8230 225.2768 -327.7057 488.9722
- 1.0 1 h s 1.3261 275.1123 -531.3181 562.9630
- 1.0 1 s s 2.0559 197.6560 -196.1366 644.4103
- 1.0 4 c c* 1.5140 312.3719 -465.8290 473.8300
- 1.0 4 c* h 1.1220 304.8631 -623.3705 700.2828
- 1.0 4 c* o' 1.2160 823.7948 -1878.7940 2303.5311
- 1.0 4 c* o 1.3649 368.7309 -832.4784 1274.0231
- 1.0 1 c' o' 1.2195 820.7018 -1875.1000 2303.7600
- 1.0 1 c' n 1.4160 359.1591 -558.4730 1146.3810
- 1.0 1 c c' 1.5202 253.7067 -423.0370 396.9000
- 1.0 1 c n 1.4520 327.1657 -547.8990 526.5000
- 1.0 1 h* n 1.0100 462.7500 -1053.6300 1545.7570
- 1.0 1 c' h 1.1110 325.5717 -632.1990 726.0003
- 1.0 1 cp cp 1.4314 356.0904 -627.6179 1327.6345
- 1.0 1 cp h 1.0862 377.7644 -803.4526 894.3173
- 1.0 1 cp np 1.3485 508.8587 -977.6914 1772.5134
- 1.0 1 np np 1.3121 513.0111 -873.6366 1634.3437
- 1.0 1 h* nh 1.0053 463.9230 -1050.8070 1284.7262
- 1.1 1 hi nh 1.0053 463.9230 -1050.8070 1284.7262
- 1.0 1 cp nh 1.3749 477.5202 -848.5592 1022.3909
- 1.0 1 nh np 1.3204 646.7598 -1639.8800 6799.7099
- 1.0 1 cp op 1.3597 547.5169 -834.0665 544.3090
- 1.0 1 cp sp 1.7053 364.2568 -457.7758 291.1498
- 1.0 1 cp o 1.3768 428.8798 -738.2351 1114.9655
- 1.0 1 c cp 1.5010 321.9021 -521.8208 572.1628
- 1.0 1 cp nn 1.3912 447.0438 -784.5346 886.1671
- 1.0 1 h* nn 1.0012 465.8608 -1066.2360 1496.5647
- 1.0 1 h+ n+ 1.0119 448.6300 -963.1917 1248.4000
- 1.0 1 c n+ 1.5185 293.1700 -603.7882 629.6900
- 1.0 1 c c- 1.5483 253.0800 -449.0300 457.3200
- 1.0 1 c- o- 1.2339 711.3500 -1543.9000 1858.6000
- 1.0 1 c- h 1.1331 241.0600 -574.7800 853.7500
- 1.0 1 c+ nr 1.3834 380.4600 -814.4300 1153.3000
- 1.0 1 h* nr 1.0023 462.3900 -1044.6000 1468.7000
- 1.0 1 c nr 1.4695 340.2400 -589.4800 854.5300
- 1.1 1 nr cr 1.3200 388.0000 0.0000 0.0000
- 1.1 1 n= cr 1.2600 560.0000 0.0000 0.0000
- 2.0 3 n=1 cr 1.2600 560.0000 0.0000 0.0000
- 2.0 3 n=2 cr 1.2600 560.0000 0.0000 0.0000
- 1.1 1 n= c 1.4750 336.0000 0.0000 0.0000
- 2.0 3 n=1 c 1.4750 336.0000 0.0000 0.0000
- 2.0 3 n=2 c 1.4750 336.0000 0.0000 0.0000
- 1.1 3 h* o* 0.9700 563.2800 -1428.2200 1902.1200
-
-
-
-#quartic_angle cff91
-
-> Delta = Theta - Theta0
-> E = K2 * Delta^2 + K3 * Delta^3 + K4 * Delta^4
-
-!Ver Ref I J K Theta0 K2 K3 K4
-!---- --- ---- ---- ---- -------- ------- -------- --------
- 1.0 1 h c h 107.6600 39.6410 -12.9210 -2.4318
- 1.0 1 c c h 110.7700 41.4530 -10.6040 5.1290
- 1.0 1 c c c 112.6700 39.5160 -7.4430 -9.5583
- 1.0 1 c c= c= 126.2600 43.8250 -27.7266 1.0056
- 2.0 3 c c= c=1 126.2600 43.8250 -27.7266 1.0056
- 2.0 3 c c= c=2 126.2600 43.8250 -27.7266 1.0056
- 2.0 3 c c=1 c= 126.2600 43.8250 -27.7266 1.0056
- 2.0 3 c c=1 c=1 126.2600 43.8250 -27.7266 1.0056
- 2.0 3 c c=1 c=2 126.2600 43.8250 -27.7266 1.0056
- 2.0 3 c c=2 c= 126.2600 43.8250 -27.7266 1.0056
- 2.0 3 c c=2 c=1 126.2600 43.8250 -27.7266 1.0056
- 2.0 3 c c=2 c=2 126.2600 43.8250 -27.7266 1.0056
- 1.0 1 c= c= h 124.8800 35.2766 -17.7740 -1.6215
- 2.0 3 c=1 c= h 124.8800 35.2766 -17.7740 -1.6215
- 2.0 3 c=2 c= h 124.8800 35.2766 -17.7740 -1.6215
- 2.0 3 c= c=1 h 124.8800 35.2766 -17.7740 -1.6215
- 2.0 3 c=1 c=1 h 124.8800 35.2766 -17.7740 -1.6215
- 2.0 3 c=2 c=1 h 124.8800 35.2766 -17.7740 -1.6215
- 2.0 3 c= c=2 h 124.8800 35.2766 -17.7740 -1.6215
- 2.0 3 c=1 c=2 h 124.8800 35.2766 -17.7740 -1.6215
- 2.0 3 c=2 c=2 h 124.8800 35.2766 -17.7740 -1.6215
- 1.0 1 c c= h 117.2700 30.0944 -8.0826 -8.6781
- 2.0 3 c c=1 h 117.2700 30.0944 -8.0826 -8.6781
- 2.0 3 c c=2 h 117.2700 30.0944 -8.0826 -8.6781
- 1.0 1 c c c= 111.7600 45.7026 -10.6396 -9.9121
- 2.0 3 c c c=1 111.7600 45.7026 -10.6396 -9.9121
- 2.0 3 c c c=2 111.7600 45.7026 -10.6396 -9.9121
- 1.0 1 c= c h 110.0600 41.2784 -14.2963 5.2229
- 2.0 3 c=1 c h 110.0600 41.2784 -14.2963 5.2229
- 2.0 3 c=2 c h 110.0600 41.2784 -14.2963 5.2229
- 1.0 1 h c= h 115.4900 29.6363 -12.4853 -6.2218
- 2.0 3 h c=1 h 115.4900 29.6363 -12.4853 -6.2218
- 2.0 3 h c=2 h 115.4900 29.6363 -12.4853 -6.2218
- 1.0 1 c c= c 121.0100 29.2704 -10.1175 -6.7906
- 2.0 3 c c=1 c 121.0100 29.2704 -10.1175 -6.7906
- 2.0 3 c c=2 c 121.0100 29.2704 -10.1175 -6.7906
- 1.0 1 c= c c= 113.0100 44.2251 -10.2683 -9.5886
- 2.0 3 c=1 c c= 113.0100 44.2251 -10.2683 -9.5886
- 2.0 3 c=2 c c= 113.0100 44.2251 -10.2683 -9.5886
- 2.0 3 c=1 c c=1 113.0100 44.2251 -10.2683 -9.5886
- 2.0 3 c=2 c c=2 113.0100 44.2251 -10.2683 -9.5886
- 2.0 3 c=1 c c=2 113.0100 44.2251 -10.2683 -9.5886
- 1.0 1 c o c 104.5000 35.7454 -10.0067 -6.2729
- 1.0 1 h c o 108.7280 58.5446 -10.8088 -12.4006
- 1.0 1 c c o 111.2700 54.5381 -8.3642 -13.0838
- 1.0 1 c o h* 105.8000 52.7061 -12.1090 -9.8681
- 1.0 1 c na c 112.4436 47.2337 -10.6612 -10.2062
- 1.0 1 c na h* 110.9538 50.8652 -4.4522 -10.0298
- 1.0 1 h* na h* 107.0671 45.2520 -7.5558 -9.5120
- 1.0 1 c c na 111.9100 60.7147 -13.3366 -13.0785
- 1.0 1 h c na 110.6204 51.3137 -6.7198 -2.6003
- 1.0 1 c s h 96.8479 56.7336 14.2713 0.0000
- 1.0 1 c c s 112.5642 47.0276 -10.6790 -10.1687
- 1.0 1 h c s 107.8522 51.4949 -13.5270 7.0260
- 1.0 1 c s c 97.5000 57.6938 -5.0559 -11.8206
- 1.0 1 c s s 100.3000 57.2900 -6.5301 -11.8204
- 1.0 1 s c s 111.5000 27.9677 0.0000 0.0000
- 1.0 1 h s s 97.2876 54.4281 0.0000 0.0000
- 1.0 1 h s h 94.3711 54.9676 0.0000 0.0000
- 1.0 4 c c c* 108.4000 43.9594 -8.3924 -9.3379
- 1.0 4 c* c h 107.8594 38.0833 -17.5074 0.0000
- 1.0 4 c c* h 106.2000 27.4878 -1.9350 14.5545
- 1.0 4 c c* o' 119.3000 65.1016 -17.9766 0.0000
- 1.0 4 h c* o' 116.5000 59.6420 -21.9179 0.0000
- 1.0 4 c c* c 110.5884 34.6214 -7.0939 -7.4032
- 1.0 4 h c* h 108.6000 40.0764 -6.8139 -8.4349
- 1.0 4 o c* o' 118.9855 98.6813 -22.2485 10.3673
- 1.0 4 c c* o 100.3182 38.8631 -3.8323 -7.9802
- 1.0 4 c* o h* 111.2537 53.5303 -11.8454 -11.5405
- 1.0 4 c* c o 106.1764 74.4143 -12.6018 -48.7850
- 1.0 4 c o c* 102.9695 38.9739 -6.2595 -8.1710
- 1.0 4 h c* o 94.5209 32.3751 -0.6174 -6.5639
- 1.0 1 n c' o' 125.5420 92.5720 -34.4800 -11.1871
- 1.0 1 c c' o' 123.1451 55.5431 -17.2123 0.1348
- 1.0 1 c c' n 116.9257 39.4193 -10.9945 -8.7733
- 1.0 1 c n c' 111.0372 31.8958 -6.6942 -6.8370
- 1.0 1 c' n h* 117.9607 37.4964 -8.1837 0.0000
- 1.0 1 c n h* 113.8683 45.9271 -20.0824 0.0000
- 1.0 1 c' c n 100.5663 52.0966 -5.2642 -10.7045
- 1.0 1 c c n 114.3018 42.6589 -10.5464 -9.3243
- 1.0 1 h c n 108.9372 57.4010 2.9374 0.0000
- 1.0 1 c c c' 108.5295 51.9747 -9.4851 -10.9985
- 1.0 1 c' c h 107.7336 40.6099 -28.8121 0.0000
- 1.0 1 h c' o' 117.8326 45.9187 -22.5264 0.0000
- 1.0 1 h c' n 110.3935 52.1647 -18.4845 0.0000
- 1.0 1 h* n h* 116.9402 37.5749 -8.6676 0.0000
- 1.0 1 c n c 111.5635 39.6084 -8.5459 -8.5152
- 1.0 1 n c' n 122.5292 104.0857 -36.7315 -24.2616
- 1.0 1 c' n c' 121.9556 76.3105 -26.3166 -17.6944
- 1.0 1 cp cp cp 118.9000 61.0226 -34.9931 0.0000
- 1.0 1 cp cp h 117.9400 35.1558 -12.4682 0.0000
- 1.0 1 cp np cp 111.6800 84.5159 -48.5528 0.0000
- 1.0 1 cp cp np 116.5100 76.6970 -35.3868 0.0000
- 1.0 1 h cp np 110.5500 40.8275 -13.0318 0.0000
- 1.0 1 np cp np 115.3800 85.4923 -6.5225 0.0000
- 1.0 1 cp np np 106.0400 109.1158 -42.9319 0.0000
- 1.0 1 cp nh h* 109.3800 47.0120 -17.3556 0.0000
- 1.0 1 cp nh cp 106.0100 109.7746 -9.0636 0.0000
- 1.0 1 cp cp nh 112.5900 78.6418 -16.3888 0.0000
- 1.0 1 h cp nh 109.8000 43.8408 -9.5153 0.0000
- 1.0 1 nh cp np 108.9100 98.8519 -5.7502 0.0000
- 1.0 1 cp nh np 109.3900 119.1811 0.0000 0.0000
- 1.0 1 h* nh np 99.4530 41.6499 -5.7422 0.0000
- 1.0 1 cp np nh 108.2200 119.0383 -24.2061 0.0000
- 1.0 1 cp op cp 103.4300 112.4497 -25.7326 0.0000
- 1.0 1 cp cp op 104.1700 101.3206 -17.3072 0.0000
- 1.0 1 h cp op 106.1700 48.0995 -9.0144 0.0000
- 1.0 1 np cp op 104.0100 104.4800 0.0000 0.0000
- 1.0 1 cp sp cp 88.2540 130.6992 -18.4789 0.0000
- 1.0 1 cp cp sp 105.5300 96.2006 -44.9267 0.0000
- 1.0 1 h cp sp 115.9800 36.7902 -13.1342 0.0000
- 1.0 1 np cp sp 114.2300 92.3110 -35.5956 0.0000
- 1.0 1 nh cp nh 105.0080 107.0693 -27.7154 0.0000
- 1.0 1 cp cp o 123.4200 73.6781 -21.6787 0.0000
- 1.0 1 cp o h* 108.1900 53.1250 -8.5016 0.0000
- 1.0 1 c cp cp 120.0500 44.7148 -22.7352 0.0000
- 1.0 1 cp c h 111.0000 44.3234 -9.4454 0.0000
- 1.0 1 cp cp nn 121.4584 61.0647 -21.6172 0.0000
- 1.0 1 cp nn h* 111.8725 40.8369 -15.6673 0.0000
- 1.0 1 h* nn h* 107.5130 42.5182 -21.7566 -4.3372
- 1.0 1 nn cp np 118.5414 56.9522 -7.2655 0.0000
- 1.0 1 h+ n+ h+ 106.1100 45.3280 -14.0474 1.9350
- 1.0 1 c n+ h+ 110.5100 49.2170 -12.2153 -18.9667
- 1.0 1 c c n+ 112.1300 66.4520 4.8694 37.7860
- 1.0 1 h c n+ 105.8500 72.2630 -28.1923 0.0000
- 1.0 1 c n+ c 109.7700 44.8220 -3.9132 0.0000
- 1.0 1 c- c h 109.6700 37.9190 -7.3877 -8.0694
- 1.0 1 c c- o- 115.0600 59.0960 -15.1430 -12.9820
- 1.0 1 o- c- o- 130.0100 111.2900 -52.3390 -28.1070
- 1.0 1 c c c- 104.4900 31.3750 -4.4023 -6.5271
- 1.0 1 h c- o- 112.7500 61.1530 -14.0190 -13.2380
- 1.0 1 c+ nr h* 119.0700 45.8110 0.0000 0.0000
- 1.0 1 h* nr h* 110.9100 31.0910 0.0000 0.0000
- 1.0 1 nr c+ nr 117.4500 83.9840 0.0000 0.0000
- 1.0 1 c c nr 117.3500 55.0400 0.0000 0.0000
- 1.0 1 h c nr 107.5000 62.6790 0.0000 0.0000
- 1.0 1 c nr c+ 117.0900 31.4400 0.0000 0.0000
- 1.0 1 c nr h* 117.2000 37.2620 0.0000 0.0000
- 1.1 1 cr nr h* 122.9480 40.482 -16.2028 0.0
- 1.1 1 n= cr nr 125.532 101.8765 -41.8094 0.0
- 2.0 3 n=1 cr nr 125.532 101.8765 -41.8094 0.0
- 2.0 3 n=2 cr nr 125.532 101.8765 -41.8094 0.0
- 1.1 1 nr cr nr 122.5292 104.0857 -36.7315 -24.2616
- 1.1 1 c n= cr 117.0900 31.6888 0.0000 0.0000
- 1.1 1 n= c h 107.4989 62.7484 0.0000 0.0000
- 2.0 3 n=1 c h 107.4989 62.7484 0.0000 0.0000
- 2.0 3 n=2 c h 107.4989 62.7484 0.0000 0.0000
- 1.1 1 c c n= 117.2847 55.4431 0.0000 0.0000
- 1.2 1 h* o* h* 103.7000 49.8400 -11.6000 -8.0000
- 1.3 1 c' c n+ 100.5663 52.0966 -5.2642 -10.7045
- 1.3 1 c c cp 108.4000 43.9594 -8.3924 -9.3379
- 1.3 1 c cp np 120.0500 44.7148 -22.7352 0.0000
- 1.3 1 c- c n 100.5663 52.0966 -5.2642 -10.7045
- 1.4 1 c o cp 102.9695 38.9739 -6.2595 -8.1710
- 1.5 1 cp c cp 111.0000 44.3234 -9.4454 0.0000
-
-
-
-
-#bond-bond cff91
-
-> E = K(b,b') * (R - R0) * (R' - R0')
-
-!Ver Ref I J K K(b,b')
-!---- --- ---- ---- ---- -------
- 1.0 1 h c h 5.3316
- 1.0 1 c c h 3.3872
- 1.0 1 c c c 0.0000
- 1.0 1 c c= c= 17.7913
- 2.0 3 c c= c=1 17.7913
- 2.0 3 c c= c=2 17.7913
- 2.0 3 c c=1 c= 17.7913
- 2.0 3 c c=1 c=1 17.7913
- 2.0 3 c c=1 c=2 17.7913
- 2.0 3 c c=2 c= 17.7913
- 2.0 3 c c=2 c=1 17.7913
- 2.0 3 c c=2 c=2 17.7913
- 1.0 1 c= c= h 10.1047
- 2.0 3 c=1 c= h 10.1047
- 2.0 3 c=2 c= h 10.1047
- 2.0 3 c= c=1 h 10.1047
- 2.0 3 c=1 c=1 h 10.1047
- 2.0 3 c=2 c=1 h 10.1047
- 2.0 3 c= c=2 h 10.1047
- 2.0 3 c=1 c=2 h 10.1047
- 2.0 3 c=2 c=2 h 10.1047
- 1.0 1 c c= h 3.4394
- 2.0 3 c c=1 h 3.4394
- 2.0 3 c c=2 h 3.4394
- 1.0 1 c c c= 7.7827
- 2.0 3 c c c=1 7.7827
- 2.0 3 c c c=2 7.7827
- 1.0 1 c= c h 9.9922
- 2.0 3 c=1 c h 9.9922
- 2.0 3 c=2 c h 9.9922
- 1.0 1 h c= h 4.8506
- 2.0 3 h c=1 h 4.8506
- 2.0 3 h c=2 h 4.8506
- 1.0 1 c c= c 3.3730
- 2.0 3 c c=1 c 3.3730
- 2.0 3 c c=2 c 3.3730
- 1.0 1 c= c c= 3.3730
- 2.0 3 c= c c=1 3.3730
- 2.0 3 c= c c=2 3.3730
- 2.0 3 c=1 c c=1 3.3730
- 2.0 3 c=2 c c=2 3.3730
- 2.0 3 c=1 c c=2 3.3730
- 1.0 1 c o c -7.1131
- 1.0 1 h c o 23.1979
- 1.0 1 c c o 11.4318
- 1.0 1 c o h* -9.6879
- 1.0 1 c na c -2.1113
- 1.0 1 c na h* -6.4168
- 1.0 1 h* na h* -1.8749
- 1.0 1 c c na 4.6217
- 1.0 1 h c na 12.4260
- 1.0 1 c s h -0.5700
- 1.0 1 c c s 10.9186
- 1.0 1 h c s 7.0463
- 1.0 1 c s c -22.3144
- 1.0 1 c s s -3.6612
- 1.0 1 s c s -22.3144
- 1.0 1 h s s -0.0556
- 1.0 1 h s h -0.9847
- 1.0 4 c c c* 16.1683
- 1.0 4 c* c h 2.2522
- 1.0 4 c c* h -6.8198
- 1.0 4 c c* o' 77.5201
- 1.0 4 h c* o' 72.7273
- 1.0 4 c c* c -7.1992
- 1.0 4 h c* h -1.1646
- 1.0 4 o c* o' 210.1813
- 1.0 4 c c* o 19.1069
- 1.0 4 c* o h* -6.2138
- 1.0 4 c* c o 6.2211
- 1.0 4 c o c* 26.1360
- 1.0 4 h c* o 33.1111
- 1.0 1 n c' o' 138.4954
- 1.0 1 c c' o' 46.0685
- 1.0 1 c c' n -6.4788
- 1.0 1 c n c' 12.1186
- 1.0 1 c' n h* -4.3126
- 1.0 1 c n h* -3.4710
- 1.0 1 c' c n -3.8353
- 1.0 1 c c n 3.5446
- 1.0 1 h c n 15.2994
- 1.0 1 c c c' 5.4199
- 1.0 1 c' c h 0.7115
- 1.0 1 h c' o' 42.1741
- 1.0 1 h c' n 2.8000
- 1.0 1 h* n h* -0.5655
- 1.0 1 c n c -1.4980
- 1.0 1 n c' n 25.9530
- 1.0 1 c' n c' 25.9530
- 1.0 1 cp cp cp 68.2856
- 1.0 1 cp cp h 1.0795
- 1.0 1 cp np cp 125.0057
- 1.0 1 cp cp np 104.8601
- 1.0 1 h cp np 11.4027
- 1.0 1 np cp np 125.0057
- 1.0 1 cp np np 140.0177
- 1.0 1 cp nh h* 0.5187
- 1.1 1 cp nh hi 0.5187
- 1.0 1 cp nh cp 97.2420
- 1.0 1 cp cp nh 70.0451
- 1.0 1 h cp nh 0.8510
- 1.0 1 nh cp np 124.5049
- 1.0 1 cp nh np 99.0082
- 1.0 1 h* nh np 2.0609
- 1.1 1 hi nh np 2.0609
- 1.0 1 cp np nh 94.4808
- 1.0 1 cp op cp 109.9080
- 1.0 1 cp cp op 80.0290
- 1.0 1 h cp op 2.1806
- 1.0 1 np cp op 139.6091
- 1.0 1 cp sp cp 4.0747
- 1.0 1 cp cp sp 72.5954
- 1.0 1 h cp sp -1.0209
- 1.0 1 np cp sp 123.7272
- 1.0 1 nh cp nh 97.2420
- 1.0 1 cp cp o 48.4754
- 1.0 1 cp o h* 20.6577
- 1.0 1 c cp cp 12.0676
- 1.0 1 cp c h 2.9168
- 1.0 1 cp cp nn 46.9513
- 1.0 1 cp nn h* 4.5393
- 1.0 1 h* nn h* -9.9447
- 1.0 1 nn cp np 99.2160
- 1.0 1 h+ n+ h+ 2.8266
- 1.0 1 c n+ h+ 8.6951
- 1.0 1 c c n+ 16.4280
- 1.0 1 h c n+ -1.4797
- 1.0 1 c n+ c 14.9590
- 1.0 1 c- c h -1.1701
- 1.0 1 c c- o- 57.8750
- 1.0 1 o- c- o- 166.5900
- 1.0 1 c c c- 16.4650
- 1.0 1 h c- o- 55.5960
- 1.0 1 c+ nr h* 15.7970
- 1.0 1 h* nr h* 1.4574
- 1.0 1 nr c+ nr 88.8170
- 1.0 1 c c nr 22.7100
- 1.0 1 h c nr 5.6638
- 1.0 1 c nr c+ 48.6960
- 1.0 1 c nr h* 12.5630
- 1.1 1 c c n= 22.7100
- 2.0 3 c c n=1 22.7100
- 2.0 3 c c n=2 22.7100
- 1.1 1 h c n= 5.6638
- 2.0 3 h c n=1 5.6638
- 2.0 3 h c n=2 5.6638
- 1.1 1 c n= cr 48.6960
- 1.1 1 cr nr h* 0.00000
- 1.1 1 n= cr nr 116.9445
- 2.0 3 n=1 cr nr 116.9445
- 2.0 3 n=2 cr nr 116.9445
- 1.1 1 nr cr nr 25.9530
- 1.2 1 h* o* h* -9.5000
- 1.3 1 c' c n+ 0.0000
- 1.3 1 c c cp 0.0000
- 1.3 1 c cp np 0.0000
- 1.3 1 c- c n 0.0000
-
-
-
-
-
-#bond-angle cff91
-
-> E = K * (R - R0) * (Theta - Theta0)
-
-!Ver Ref I J K K(b,theta) K(b',theta)
-!---- --- ---- ---- ---- ---------- -----------
- 1.0 1 h c h 18.1030
- 1.0 1 c c h 20.7540 11.4210
- 1.0 1 c c c 8.0160
- 1.0 1 c c= c= 31.5885 24.2252
- 2.0 3 c c= c=1 31.5885 24.2252
- 2.0 3 c c= c=2 31.5885 24.2252
- 2.0 3 c c=1 c= 31.5885 24.2252
- 2.0 3 c c=1 c=1 31.5885 24.2252
- 2.0 3 c c=1 c=2 31.5885 24.2252
- 2.0 3 c c=2 c= 31.5885 24.2252
- 2.0 3 c c=2 c=1 31.5885 24.2252
- 2.0 3 c c=2 c=2 31.5885 24.2252
- 1.0 1 c= c= h 23.3588 19.0592
- 2.0 3 c=1 c= h 23.3588 19.0592
- 2.0 3 c=2 c= h 23.3588 19.0592
- 2.0 3 c= c=1 h 23.3588 19.0592
- 2.0 3 c=1 c=1 h 23.3588 19.0592
- 2.0 3 c=2 c=1 h 23.3588 19.0592
- 2.0 3 c= c=2 h 23.3588 19.0592
- 2.0 3 c=1 c=2 h 23.3588 19.0592
- 2.0 3 c=2 c=2 h 23.3588 19.0592
- 1.0 1 c c= h 17.6452 15.3492
- 2.0 3 c c=1 h 17.6452 15.3492
- 2.0 3 c c=2 h 17.6452 15.3492
- 1.0 1 c c c= 15.9818 18.9779
- 2.0 3 c c c=1 15.9818 18.9779
- 2.0 3 c c c=2 15.9818 18.9779
- 1.0 1 c= c h 20.8767 14.2741
- 2.0 3 c=1 c h 20.8767 14.2741
- 2.0 3 c=2 c h 20.8767 14.2741
- 1.0 1 h c= h 17.9795
- 2.0 3 h c=1 h 17.9795
- 2.0 3 h c=2 h 17.9795
- 1.0 1 c c= c 4.9578
- 2.0 3 c c=1 c 4.9578
- 2.0 3 c c=2 c 4.9578
- 1.0 1 c= c c= 8.2266
- 2.0 3 c= c c=1 8.2266 8.2266
- 2.0 3 c= c c=2 8.2266 8.2266
- 2.0 3 c=1 c c=1 8.2266
- 2.0 3 c=2 c c=2 8.2266
- 2.0 3 c=1 c c=2 8.2266 8.2266
- 1.0 1 c o c -2.8112
- 1.0 1 h c o 4.6189 55.3270
- 1.0 1 c c o 2.6868 20.4033
- 1.0 1 c o h* 28.5800 18.9277
- 1.0 1 c na c -7.2229
- 1.0 1 c na h* 31.8096 20.5799
- 1.0 1 h* na h* 28.0322
- 1.0 1 c c na 6.0876 16.5702
- 1.0 1 h c na 13.4582 42.4332
- 1.0 1 c s h 10.7325 5.1221
- 1.0 1 c c s -3.5621 22.3865
- 1.0 1 h c s 9.3225 44.9874
- 1.0 1 c s c -13.0015
- 1.0 1 c s s -5.3481 13.1766
- 1.0 1 s c s -20.1517
- 1.0 1 h s s -4.4794 15.8741
- 1.0 1 h s h 7.8128
- 1.0 4 c c c* 17.6996 13.7504
- 1.0 4 c* c h 15.5988 14.6287
- 1.0 4 c c* h 10.1404 4.8798
- 1.0 4 c c* o' 31.8455 46.6613
- 1.0 4 h c* o' 12.4733 63.9355
- 1.0 4 c c* c 13.7595
- 1.0 4 h c* h 9.2776
- 1.0 4 o c* o' 57.0987 79.4497
- 1.0 4 c c* o 1.3435 4.6978
- 1.0 4 c* o h* 29.8208 22.5219
- 1.0 4 c* c o -12.1485 6.5577
- 1.0 4 c o c* -16.6748 21.5366
- 1.0 4 h c* o 7.7210 19.8871
- 1.0 1 n c' o' 62.7124 52.4045
- 1.0 1 c c' o' 34.9982 37.1298
- 1.0 1 c c' n 25.3712 6.0803
- 1.0 1 c n c' 3.7812 14.8633
- 1.0 1 c' n h* 29.5743 10.8422
- 1.0 1 c n h* 11.8828 5.9339
- 1.0 1 c' c n -5.1640 17.3942
- 1.0 1 c c n -5.4790 4.6031
- 1.0 1 h c n 10.6917 34.8907
- 1.0 1 c c c' 18.1678 15.8758
- 1.0 1 c' c h 12.4632 9.1765
- 1.0 1 h c' o' 15.2461 49.0551
- 1.0 1 h c' n 22.3253 31.3099
- 1.0 1 h* n h* 19.8125
- 1.0 1 c n c -2.0497
- 1.0 1 n c' n 68.0739
- 1.0 1 c' n c' 20.0533
- 1.0 1 cp cp cp 28.8708
- 1.0 1 cp cp h 20.0033 24.2183
- 1.0 1 cp np cp 111.2194
- 1.0 1 cp cp np 42.9246 93.4857
- 1.0 1 h cp np 19.5506 39.7430
- 1.0 1 np cp np 88.0095
- 1.0 1 cp np np 125.6977 126.6400
- 1.0 1 cp nh h* 7.7413 4.8660
- 1.1 1 cp nh hi 7.7413 4.8660
- 1.0 1 cp nh cp 113.4930
- 1.0 1 cp cp nh 64.0522 87.1000
- 1.0 1 h cp nh 20.9885 28.2335
- 1.0 1 nh cp np 105.2357 135.8199
- 1.0 1 cp nh np 128.9399 188.5399
- 1.0 1 h* nh np -0.5376 13.6130
- 1.1 1 hi nh np -0.5376 13.6130
- 1.0 1 cp np nh 139.9650 204.4943
- 1.0 1 cp op cp 222.4125
- 1.0 1 cp cp op 97.6770 187.8282
- 1.0 1 h cp op 18.9548 46.0338
- 1.0 1 np cp op 157.6130 201.2784
- 1.0 1 cp sp cp 187.8084
- 1.0 1 cp cp sp 98.2635 135.6617
- 1.0 1 h cp sp 19.9829 21.5045
- 1.0 1 np cp sp 158.8190 146.3903
- 1.0 1 nh cp nh 143.5717
- 1.0 1 cp cp o 58.4790 107.6806
- 1.0 1 cp o h* 53.8614 23.9224
- 1.0 1 c cp cp 47.0579 31.0771
- 1.0 1 cp c h 26.4608 11.7717
- 1.0 1 cp cp nn 39.4040 73.6548
- 1.0 1 cp nn h* 38.5704 16.5524
- 1.0 1 h* nn h* 17.1597
- 1.0 1 nn cp np 78.2291 53.0190
- 1.0 1 h+ n+ h+ 10.1080
- 1.0 1 c n+ h+ 27.8810 6.2182
- 1.0 1 c c n+ 14.0620 49.7730
- 1.0 1 h c n+ 15.8820 50.0180
- 1.0 1 c n+ c 23.0930
- 1.0 1 c- c h 11.8650 14.9650
- 1.0 1 c c- o- 51.5840 62.0560
- 1.0 1 o- c- o- 73.3500
- 1.0 1 c c c- 23.0840 19.1590
- 1.0 1 h c- o- 36.5860 60.2920
- 1.0 1 c+ nr h* 27.0330 7.9962
- 1.0 1 h* nr h* 8.4895
- 1.0 1 nr c+ nr 60.9880
- 1.0 1 c c nr 19.2440 59.4220
- 1.0 1 h c nr 6.4066 46.3730
- 1.0 1 c nr c+ 5.7957 39.5260
- 1.0 1 c nr h* 18.4860 7.8369
- 1.1 1 c c n= 19.2440 59.4220
- 2.0 3 c c n=1 19.2440 59.4220
- 2.0 3 c c n=2 19.2440 59.4220
- 1.1 1 h c n= 6.4066 46.3730
- 2.0 3 h c n=1 6.4066 46.3730
- 2.0 3 h c n=2 6.4066 46.3730
- 1.1 1 c n= cr 5.7957 39.5260
- 2.0 3 c n=1 cr 5.7957 39.5260
- 2.0 3 c n=2 cr 5.7957 39.5260
- 1.1 1 cr nr h* 24.8312 15.0778
- 1.1 1 n= cr nr 76.1093 72.8758
- 2.0 3 n=1 cr nr 76.1093 72.8758
- 2.0 3 n=2 cr nr 76.1093 72.8758
- 1.1 1 nr cr nr 68.0739
- 1.2 1 h* o* h* 22.3500
- 1.3 1 c' c n+ 0.0000 0.0000
- 1.3 1 c c cp 0.0000 0.0000
- 1.3 1 c cp np 0.0000 0.0000
- 1.3 1 c- c n 0.0000 0.0000
-
-
-
-#torsion_3 cff91
-
-> E = SUM(n=1,3) { V(n) * [ 1 - cos(n*Phi - Phi0(n)) ] }
-
-!Ver Ref I J K L V1 Phi0 V2 Phi0 V3 Phi0
-!---- --- ---- ---- ---- ---- ------- ------ ------- ------ ------- ------
- 1.0 1 h c c h -0.2432 0.0 0.0617 0.0 -0.1383 0.0
- 1.0 1 c c c h 0.0000 0.0 0.0316 0.0 -0.1781 0.0
- 1.0 1 c c c c 0.1223 0.0 0.0514 0.0 -0.2230 0.0
- 1.0 1 c c= c= c 0.0860 0.0 5.1995 0.0 0.0000 0.0
- 2.0 3 c c= c=1 c 0.0860 0.0 5.1995 0.0 0.0000 0.0
- 2.0 3 c c= c=2 c 0.0860 0.0 5.1995 0.0 0.0000 0.0
- 1.0 1 c c= c= h 0.0000 0.0 5.2097 0.0 0.0000 0.0
- 2.0 3 c c= c=1 h 0.0000 0.0 5.2097 0.0 0.0000 0.0
- 2.0 3 c c= c=2 h 0.0000 0.0 5.2097 0.0 0.0000 0.0
- 2.0 3 c c=1 c= h 0.0000 0.0 5.2097 0.0 0.0000 0.0
- 2.0 3 c c=2 c= h 0.0000 0.0 5.2097 0.0 0.0000 0.0
- 1.0 1 h c= c= h 0.0000 0.0 4.8974 0.0 0.0000 0.0
- 2.0 3 h c= c=1 h 0.0000 0.0 4.8974 0.0 0.0000 0.0
- 2.0 3 h c= c=2 h 0.0000 0.0 4.8974 0.0 0.0000 0.0
- 1.0 1 c c c= c= 0.2433 0.0 0.0000 0.0 0.1040 0.0
- 2.0 3 c c c= c=1 0.2433 0.0 0.0000 0.0 0.1040 0.0
- 2.0 3 c c c= c=2 0.2433 0.0 0.0000 0.0 0.1040 0.0
- 2.0 3 c c c=1 c= 0.2433 0.0 0.0000 0.0 0.1040 0.0
- 2.0 3 c c c=1 c=1 0.2433 0.0 0.0000 0.0 0.1040 0.0
- 2.0 3 c c c=1 c=2 0.2433 0.0 0.0000 0.0 0.1040 0.0
- 2.0 3 c c c=2 c= 0.2433 0.0 0.0000 0.0 0.1040 0.0
- 2.0 3 c c c=2 c=1 0.2433 0.0 0.0000 0.0 0.1040 0.0
- 2.0 3 c c c=2 c=2 0.2433 0.0 0.0000 0.0 0.1040 0.0
- 1.0 1 h c c= c= 0.1143 0.0 0.0000 0.0 0.1854 0.0
- 2.0 3 h c c= c=1 0.1143 0.0 0.0000 0.0 0.1854 0.0
- 2.0 3 h c c= c=2 0.1143 0.0 0.0000 0.0 0.1854 0.0
- 2.0 3 h c c=1 c= 0.1143 0.0 0.0000 0.0 0.1854 0.0
- 2.0 3 h c c=1 c=1 0.1143 0.0 0.0000 0.0 0.1854 0.0
- 2.0 3 h c c=1 c=2 0.1143 0.0 0.0000 0.0 0.1854 0.0
- 2.0 3 h c c=2 c= 0.1143 0.0 0.0000 0.0 0.1854 0.0
- 2.0 3 h c c=2 c=1 0.1143 0.0 0.0000 0.0 0.1854 0.0
- 2.0 3 h c c=2 c=2 0.1143 0.0 0.0000 0.0 0.1854 0.0
- 1.0 1 c c c= h -0.2433 0.0 0.0000 0.0 -0.3281 0.0
- 2.0 3 c c c=1 h -0.2433 0.0 0.0000 0.0 -0.3281 0.0
- 2.0 3 c c c=2 h -0.2433 0.0 0.0000 0.0 -0.3281 0.0
- 1.0 1 h c c= h -0.1143 0.0 0.0000 0.0 -0.1349 0.0
- 2.0 3 h c c=1 h -0.1143 0.0 0.0000 0.0 -0.1349 0.0
- 2.0 3 h c c=2 h -0.1143 0.0 0.0000 0.0 -0.1349 0.0
- 1.0 1 c c c c= 0.0883 0.0 0.0000 0.0 -0.0198 0.0
- 2.0 3 c c c c=1 0.0883 0.0 0.0000 0.0 -0.0198 0.0
- 2.0 3 c c c c=2 0.0883 0.0 0.0000 0.0 -0.0198 0.0
- 1.0 1 c= c c h 0.0000 0.0 0.0000 0.0 -0.1166 0.0
- 2.0 3 c=1 c c h 0.0000 0.0 0.0000 0.0 -0.1166 0.0
- 2.0 3 c=2 c c h 0.0000 0.0 0.0000 0.0 -0.1166 0.0
- 1.0 1 h c c= c -0.1143 0.0 0.0000 0.0 -0.1682 0.0
- 2.0 3 h c c=1 c -0.1143 0.0 0.0000 0.0 -0.1682 0.0
- 2.0 3 h c c=2 c -0.1143 0.0 0.0000 0.0 -0.1682 0.0
- 1.0 1 c c c= c -0.0871 0.0 0.0619 0.0 -0.7371 0.0
- 2.0 3 c c c=1 c -0.0871 0.0 0.0619 0.0 -0.7371 0.0
- 2.0 3 c c c=2 c -0.0871 0.0 0.0619 0.0 -0.7371 0.0
- 1.0 1 c= c c= c= 0.0025 0.0 0.0000 0.0 0.0173 0.0
- 2.0 3 c= c c=1 c= 0.0025 0.0 0.0000 0.0 0.0173 0.0
- 2.0 3 c= c c=2 c= 0.0025 0.0 0.0000 0.0 0.0173 0.0
- 2.0 3 c= c c= c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0
- 2.0 3 c= c c=1 c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0
- 2.0 3 c= c c=2 c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0
- 2.0 3 c= c c= c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0
- 2.0 3 c= c c=1 c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0
- 2.0 3 c= c c=2 c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0
- 2.0 3 c=1 c c= c= 0.0025 0.0 0.0000 0.0 0.0173 0.0
- 2.0 3 c=1 c c=1 c= 0.0025 0.0 0.0000 0.0 0.0173 0.0
- 2.0 3 c=1 c c=2 c= 0.0025 0.0 0.0000 0.0 0.0173 0.0
- 2.0 3 c=1 c c= c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0
- 2.0 3 c=1 c c=1 c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0
- 2.0 3 c=1 c c=2 c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0
- 2.0 3 c=1 c c= c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0
- 2.0 3 c=1 c c=1 c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0
- 2.0 3 c=1 c c=2 c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0
- 2.0 3 c=2 c c= c= 0.0025 0.0 0.0000 0.0 0.0173 0.0
- 2.0 3 c=2 c c=1 c= 0.0025 0.0 0.0000 0.0 0.0173 0.0
- 2.0 3 c=2 c c=2 c= 0.0025 0.0 0.0000 0.0 0.0173 0.0
- 2.0 3 c=2 c c= c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0
- 2.0 3 c=2 c c=1 c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0
- 2.0 3 c=2 c c=2 c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0
- 2.0 3 c=2 c c= c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0
- 2.0 3 c=2 c c=1 c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0
- 2.0 3 c=2 c c=2 c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0
- 1.0 1 c= c c= h 0.0025 0.0 0.0000 0.0 -0.2911 0.0
- 2.0 3 c=1 c c= h 0.0025 0.0 0.0000 0.0 -0.2911 0.0
- 2.0 3 c=2 c c= h 0.0025 0.0 0.0000 0.0 -0.2911 0.0
- 2.0 3 c= c c=1 h 0.0025 0.0 0.0000 0.0 -0.2911 0.0
- 2.0 3 c=1 c c=1 h 0.0025 0.0 0.0000 0.0 -0.2911 0.0
- 2.0 3 c=2 c c=1 h 0.0025 0.0 0.0000 0.0 -0.2911 0.0
- 2.0 3 c= c c=2 h 0.0025 0.0 0.0000 0.0 -0.2911 0.0
- 2.0 3 c=1 c c=2 h 0.0025 0.0 0.0000 0.0 -0.2911 0.0
- 2.0 3 c=2 c c=2 h 0.0025 0.0 0.0000 0.0 -0.2911 0.0
- 1.0 1 c= c c c= 0.0000 0.0 0.0000 0.0 -0.3160 0.0
- 2.0 3 c=1 c c c= 0.0000 0.0 0.0000 0.0 -0.3160 0.0
- 2.0 3 c=2 c c c= 0.0000 0.0 0.0000 0.0 -0.3160 0.0
- 2.0 3 c=1 c c c=1 0.0000 0.0 0.0000 0.0 -0.3160 0.0
- 2.0 3 c=2 c c c=1 0.0000 0.0 0.0000 0.0 -0.3160 0.0
- 2.0 3 c=2 c c c=2 0.0000 0.0 0.0000 0.0 -0.3160 0.0
- 1.0 1 h c o c 0.5302 0.0 0.0000 0.0 -0.2836 0.0
- 1.0 1 c c o c -0.5203 0.0 -0.3028 0.0 -0.3450 0.0
- 1.0 1 h c c o -0.1435 0.0 0.2530 0.0 -0.0905 0.0
- 1.0 1 c c c o 0.7137 0.0 0.2660 0.0 -0.2545 0.0
- 1.0 1 o c c o -0.1820 0.0 -0.1084 0.0 -0.7047 0.0
- 1.0 1 h c o h* 0.1863 0.0 -0.4338 0.0 -0.2121 0.0
- 1.0 1 c c o h* -0.6732 0.0 -0.4778 0.0 -0.1670 0.0
- 1.0 1 h c na c 0.1904 0.0 -0.1342 0.0 -0.2460 0.0
- 1.0 1 h c na h* -0.5187 0.0 -0.4837 0.0 -0.1692 0.0
- 1.0 1 c c na h* -1.1506 0.0 -0.6344 0.0 -0.1845 0.0
- 1.0 1 c c na c -0.1406 0.0 0.4168 0.0 0.0150 0.0
- 1.0 1 h c c na -0.2428 0.0 0.4065 0.0 -0.3079 0.0
- 1.0 1 c c c na 0.1764 0.0 0.1766 0.0 -0.5206 0.0
- 1.0 1 na c c na 0.3805 0.0 0.3547 0.0 -0.1102 0.0
- 1.0 1 c c s h -0.4871 0.0 -0.4514 0.0 -0.1428 0.0
- 1.0 1 h c s h -0.5374 0.0 -0.5091 0.0 -0.1361 0.0
- 1.0 1 s c c s -1.2002 0.0 -1.2999 0.0 -0.1626 0.0
- 1.0 1 h c c s -0.2078 0.0 -0.1060 0.0 -0.3595 0.0
- 1.0 1 c c s c -0.5073 0.0 0.0155 0.0 -0.0671 0.0
- 1.0 1 h c s c -0.3338 0.0 -0.0684 0.0 -0.1706 0.0
- 1.0 1 c s s c -1.8578 0.0 -3.8321 0.0 -0.4469 0.0
- 1.0 1 c c s s -0.6269 0.0 -0.9598 0.0 -0.4957 0.0
- 1.0 1 h c s s -0.0610 0.0 -0.6387 0.0 -0.3072 0.0
- 1.0 1 s c s c -1.9835 0.0 -1.9213 0.0 -0.3816 0.0
- 1.0 1 c c c s -0.7017 0.0 0.0201 0.0 0.1040 0.0
- 1.0 1 c s s h -0.4956 0.0 -3.4601 0.0 -0.2482 0.0
- 1.0 1 h s s h -0.0528 0.0 -3.5171 0.0 -0.2394 0.0
- 1.0 1 s c s h -0.0591 0.0 -0.6235 0.0 -0.0788 0.0
- 1.0 4 c c c c* 0.0929 0.0 0.0689 0.0 -0.2466 0.0
- 1.0 4 c* c c h -0.1569 0.0 -0.2030 0.0 -0.1599 0.0
- 1.0 4 c c c* h 0.3055 0.0 0.6703 0.0 -0.2816 0.0
- 1.0 4 c c c* o' 0.6989 0.0 1.2089 0.0 -0.0445 0.0
- 1.0 4 h c c* h -0.5265 0.0 0.3627 0.0 -0.1792 0.0
- 1.0 4 h c c* o' -0.9975 0.0 0.9060 0.0 -0.0195 0.0
- 1.0 4 c c c* c 0.2904 0.0 1.0177 0.0 -0.1085 0.0
- 1.0 4 h c c* c -0.4768 0.0 0.6051 0.0 -0.1205 0.0
- 1.0 4 c* c c c* -1.2352 0.0 -0.2551 0.0 -0.1335 0.0
- 1.0 4 h c c* o -0.6359 0.0 1.4807 0.0 -0.0438 0.0
- 1.0 4 o' c* o h* -2.7332 0.0 2.9646 0.0 -0.0155 0.0
- 1.0 4 c c* o h* -2.9126 0.0 1.0199 0.0 -0.2077 0.0
- 1.0 4 o c c* o' 0.6444 0.0 0.7897 0.0 1.0604 0.0
- 1.0 4 o' c* o c 0.8905 0.0 3.2644 0.0 0.2646 0.0
- 1.0 4 h c o c* 0.9513 0.0 0.1155 0.0 0.0720 0.0
- 1.0 4 c c* o c -2.5594 0.0 2.2013 0.0 0.0325 0.0
- 1.0 4 c c c* o 1.8341 0.0 2.0603 0.0 -0.0195 0.0
- 1.0 4 c c o c* 0.1302 0.0 -0.3250 0.0 0.1134 0.0
- 1.0 4 h c* o c -0.9993 0.0 0.2131 0.0 -0.4274 0.0
- 1.0 4 c* c o c* -1.8534 0.0 0.1981 0.0 0.2423 0.0
- 1.0 4 o c c* h -0.0390 0.0 1.4052 0.0 0.0757 0.0
- 1.0 4 h c* o h* -1.4540 0.0 0.8387 0.0 -0.4912 0.0
- 1.0 4 c* c c o -0.0858 0.0 -0.1320 0.0 -0.5909 0.0
- 1.0 1 o' c' n c 0.8297 0.0 3.7234 0.0 -0.0495 0.0
- 1.0 1 o' c' n h* -1.6938 0.0 2.7386 0.0 -0.3360 0.0
- 1.0 1 c c' n c -0.7532 0.0 2.7392 0.0 0.0907 0.0
- 1.0 1 c c' n h* -0.8236 0.0 2.1467 0.0 -0.2142 0.0
- 1.0 1 h c c' o' -0.1804 0.0 0.0012 0.0 0.0371 0.0
- 1.0 1 h c c' n 0.1693 0.0 -0.0090 0.0 -0.0687 0.0
- 1.0 1 c' c n c' -0.0688 0.0 0.0762 0.0 -0.0618 0.0
- 1.0 1 c c n c' 0.0143 0.0 -0.0132 0.0 0.0091 0.0
- 1.0 1 h c n c' 0.0219 0.0 -0.0260 0.0 0.0714 0.0
- 1.0 1 c' c n h* 0.0546 0.0 0.0756 0.0 0.0728 0.0
- 1.0 1 c c n h* -0.0483 0.0 -0.0077 0.0 -0.0014 0.0
- 1.0 1 h c n h* -0.0148 0.0 -0.0791 0.0 -0.0148 0.0
- 1.0 1 n c c' o' 0.0899 0.0 0.1220 0.0 0.0905 0.0
- 1.0 1 n c c' n -0.0892 0.0 0.1259 0.0 -0.0884 0.0
- 1.0 1 c c c' o' 0.0442 0.0 0.0292 0.0 0.0562 0.0
- 1.0 1 c c c' n -0.0368 0.0 0.0389 0.0 -0.0529 0.0
- 1.0 1 h c c n -0.0228 0.0 0.0280 0.0 -0.1863 0.0
- 1.0 1 c' c c h -0.0228 0.0 0.0280 0.0 -0.1863 0.0
- 1.0 1 h c' n c 0.3345 0.0 2.5838 0.0 -0.4006 0.0
- 1.0 1 h c' n h* -0.0078 0.0 2.6186 0.0 -0.0900 0.0
- 1.0 1 c c c n 0.0972 0.0 0.0722 0.0 -0.2581 0.0
- 1.0 1 c c c c' 0.0972 0.0 0.0722 0.0 -0.2581 0.0
- 1.0 1 c c n c -0.0017 0.0 -0.0072 0.0 0.0008 0.0
- 1.0 1 h c n c 0.0406 0.0 0.0354 0.0 -0.1649 0.0
- 1.0 1 c' c c c' 0.0972 0.0 0.0722 0.0 -0.2581 0.0
- 1.0 1 c' c c n 0.0972 0.0 0.0722 0.0 -0.2581 0.0
- 1.0 1 c' c n c -0.0036 0.0 0.0049 0.0 0.0039 0.0
- 1.0 1 n c' n h* -0.7358 0.0 0.4643 0.0 -1.1098 0.0
- 1.0 1 o' c' n c' -0.4066 0.0 1.2513 0.0 -0.7507 0.0
- 1.0 1 h c' n c' 0.1907 0.0 1.1212 0.0 0.0426 0.0
- 1.0 1 cp cp cp cp 8.3667 0.0 1.1932 0.0 0.0000 0.0
- 1.0 1 cp cp cp h 0.0000 0.0 3.9661 0.0 0.0000 0.0
- 1.0 1 h cp cp h 0.0000 0.0 1.8769 0.0 0.0000 0.0
- 1.0 1 cp cp np cp 0.0000 0.0 6.8517 0.0 0.0000 0.0
- 1.0 1 h cp np cp 0.0000 0.0 5.6183 0.0 0.0000 0.0
- 1.0 1 cp cp cp np 0.0000 0.0 4.7675 0.0 0.0000 0.0
- 1.0 1 h cp cp np 0.0000 0.0 3.6689 0.0 0.0000 0.0
- 1.0 1 np cp np cp 0.0000 0.0 7.4664 0.0 0.0000 0.0
- 1.0 1 np cp cp np 0.0000 0.0 8.8338 0.0 0.0000 0.0
- 1.0 1 cp np np cp 0.0000 0.0 13.7232 0.0 0.0000 0.0
- 1.0 1 cp cp np np 0.0000 0.0 12.0680 0.0 0.0000 0.0
- 1.0 1 h cp np np 0.0000 0.0 6.3346 0.0 0.0000 0.0
- 1.0 1 cp cp nh h* 0.0000 0.0 1.8202 0.0 0.0000 0.0
- 1.0 1 h cp nh h* 0.0000 0.0 1.3342 0.0 0.0000 0.0
- 1.0 1 cp cp nh cp 10.8765 0.0 6.3475 0.0 0.0000 0.0
- 1.0 1 h cp nh cp 0.0000 0.0 3.7848 0.0 0.0000 0.0
- 1.0 1 cp cp cp nh 11.5270 0.0 2.7183 0.0 0.0000 0.0
- 1.0 1 h cp cp nh 0.0000 0.0 3.0202 0.0 0.0000 0.0
- 1.0 1 np cp nh cp 0.0000 0.0 20.0173 0.0 0.0000 0.0
- 1.0 1 np cp nh h* 0.0000 0.0 3.5096 0.0 0.0000 0.0
- 1.0 1 nh cp np cp 0.0000 0.0 9.7830 0.0 0.0000 0.0
- 1.0 1 nh cp cp np 0.0000 0.0 4.8266 0.0 0.0000 0.0
- 1.0 1 cp nh np cp 0.0000 0.0 14.4766 0.0 0.0000 0.0
- 1.0 1 h* nh np cp 0.0000 0.0 7.4549 0.0 0.0000 0.0
- 1.0 1 cp cp nh np 0.0000 0.0 10.7803 0.0 0.0000 0.0
- 1.0 1 h cp nh np 0.0000 0.0 4.1751 0.0 0.0000 0.0
- 1.0 1 cp cp np nh 0.0000 0.0 5.1942 0.0 0.0000 0.0
- 1.0 1 h cp np nh 0.0000 0.0 5.2455 0.0 0.0000 0.0
- 1.0 1 cp cp op cp 0.0000 0.0 27.5402 0.0 0.0000 0.0
- 1.0 1 h cp op cp 0.0000 0.0 2.6043 0.0 0.0000 0.0
- 1.0 1 cp cp cp op 0.0000 0.0 10.6923 0.0 0.0000 0.0
- 1.0 1 h cp cp op 0.0000 0.0 3.3516 0.0 0.0000 0.0
- 1.0 1 np cp op cp 0.0000 0.0 30.4292 0.0 0.0000 0.0
- 1.0 1 op cp np cp 0.0000 0.0 15.3660 0.0 0.0000 0.0
- 1.0 1 np cp cp op 0.0000 0.0 9.7415 0.0 0.0000 0.0
- 1.0 1 op cp np np 0.0000 0.0 11.8577 0.0 0.0000 0.0
- 1.0 1 cp cp sp cp 0.0000 0.0 31.5576 0.0 0.0000 0.0
- 1.0 1 h cp sp cp 0.0000 0.0 4.2145 0.0 0.0000 0.0
- 1.0 1 cp cp cp sp 0.0000 0.0 9.2097 0.0 0.0000 0.0
- 1.0 1 h cp cp sp 0.0000 0.0 3.7957 0.0 0.0000 0.0
- 1.0 1 np cp sp cp 0.0000 0.0 21.1715 0.0 0.0000 0.0
- 1.0 1 sp cp np cp 0.0000 0.0 13.6743 0.0 0.0000 0.0
- 1.0 1 np cp cp sp 0.0000 0.0 8.5974 0.0 0.0000 0.0
- 1.0 1 sp cp np np 0.0000 0.0 11.5762 0.0 0.0000 0.0
- 1.0 1 nh cp nh cp 0.0000 0.0 23.0443 0.0 0.0000 0.0
- 1.0 1 nh cp nh h* 0.0000 0.0 7.0570 0.0 0.0000 0.0
- 1.0 1 nh cp cp nh 0.0000 0.0 12.7748 0.0 0.0000 0.0
- 1.0 1 cp cp cp o 0.0000 0.0 4.8498 0.0 0.0000 0.0
- 1.0 1 h cp cp o 0.0000 0.0 1.7234 0.0 0.0000 0.0
- 1.0 1 cp cp o h* -0.6900 0.0 0.5097 0.0 0.0095 0.0
- 1.0 1 c cp cp cp 0.0000 0.0 4.4072 0.0 0.0000 0.0
- 1.0 1 c cp cp h 0.0000 0.0 1.5590 0.0 0.0000 0.0
- 1.0 1 h c cp cp -0.2802 0.0 -0.0678 0.0 -0.0122 0.0
- 1.0 1 cp cp cp nn 0.0000 0.0 5.3826 0.0 0.0000 0.0
- 1.0 1 h cp cp nn 0.0000 0.0 1.3331 0.0 0.0000 0.0
- 1.0 1 cp cp nn h* 0.0000 0.0 1.2190 0.0 0.0000 0.0
- 1.0 1 nn cp np cp 0.0000 0.0 6.7119 0.0 0.0000 0.0
- 1.0 1 np cp nn h* 0.0000 0.0 2.0184 0.0 0.0000 0.0
- 1.0 1 c c n+ h+ -0.8792 0.0 -0.5978 0.0 -0.3242 0.0
- 1.0 1 h c n+ h+ -0.2458 0.0 -0.2789 0.0 -0.0294 0.0
- 1.0 1 c c c n+ -1.9394 0.0 0.0086 0.0 0.2775 0.0
- 1.0 1 h c c n+ -0.2179 0.0 -0.4127 0.0 -0.1252 0.0
- 1.0 1 h c n+ c 0.3624 0.0 0.1012 0.0 -0.2486 0.0
- 1.0 1 c c n+ c 0.7077 0.0 -0.3744 0.0 -0.1914 0.0
- 1.0 1 h c c- o- -2.5999 0.0 1.0488 0.0 -0.2089 0.0
- 1.0 1 c c c c- -0.4054 0.0 0.4825 0.0 0.4345 0.0
- 1.0 1 c- c c h -1.2767 0.0 0.5949 0.0 0.2379 0.0
- 1.0 1 c c c- o- 1.7311 0.0 1.8510 0.0 -0.1933 0.0
- 1.0 1 nr c+ nr h* -7.2378 0.0 1.9150 0.0 0.1436 0.0
- 1.0 1 h c c nr -0.5336 0.0 -0.0444 0.0 -0.1432 0.0
- 1.0 1 c c nr c+ -5.4418 0.0 -0.0437 0.0 0.8035 0.0
- 1.0 1 c c nr h* -5.0724 0.0 -0.4980 0.0 -0.4381 0.0
- 1.0 1 h c nr c+ 2.8272 0.0 -0.3930 0.0 -0.3847 0.0
- 1.0 1 h c nr h* 1.2659 0.0 -0.7739 0.0 0.0378 0.0
- 1.0 1 nr c+ nr c -0.6197 0.0 3.0539 0.0 0.1861 0.0
- 1.1 1 h c n= cr 0.5865 0.0 -0.5482 0.0 -0.2767 0.0
- 2.0 3 h c n=1 cr 0.5865 0.0 -0.5482 0.0 -0.2767 0.0
- 2.0 3 h c n=2 cr 0.5865 0.0 -0.5482 0.0 -0.2767 0.0
- 1.1 1 c n= cr nr -7.3589 0.0 0.4643 0.0 -0.1098 0.0
- 2.0 3 c n=1 cr nr -7.3589 0.0 0.4643 0.0 -0.1098 0.0
- 2.0 3 c n=2 cr nr -7.3589 0.0 0.4643 0.0 -0.1098 0.0
- 1.1 1 c c n= cr 0.0143 0.0 -0.0132 0.0 0.0091 0.0
- 2.0 3 c c n=1 cr 0.0143 0.0 -0.0132 0.0 0.0091 0.0
- 2.0 3 c c n=2 cr 0.0143 0.0 -0.0132 0.0 0.0091 0.0
- 1.1 1 h c c n= -0.0228 0.0 0.0280 0.0 -0.1863 0.0
- 2.0 3 h c c n=1 -0.0228 0.0 0.0280 0.0 -0.1863 0.0
- 2.0 3 h c c n=2 -0.0228 0.0 0.0280 0.0 -0.1863 0.0
- 1.1 1 h* nr cr n= -0.7358 0.0 0.4643 0.0 -1.1098 0.0
- 2.0 3 h* nr cr n=1 -0.7358 0.0 0.4643 0.0 -1.1098 0.0
- 2.0 3 h* nr cr n=2 -0.7358 0.0 0.4643 0.0 -1.1098 0.0
- 1.1 1 n= c c c 0.0972 0.0 0.0722 0.0 -0.2581 0.0
- 2.0 3 n=1 c c c 0.0972 0.0 0.0722 0.0 -0.2581 0.0
- 2.0 3 n=2 c c c 0.0972 0.0 0.0722 0.0 -0.2581 0.0
- 1.1 1 nr cr nr h* -7.2378 0.0 1.9150 0.0 0.1436 0.0
- 1.3 1 c' c n+ h+ -0.8792 0.0 -0.5978 0.0 -0.3242 0.0
- 1.3 4 c* c n+ h+ -0.8792 0.0 -0.5978 0.0 -0.3242 0.0
- 1.3 1 n+ c c' o' 0.0899 0.0 0.1220 0.0 0.0905 0.0
- 1.3 1 n c c o -0.1820 0.0 -0.1084 0.0 -0.7047 0.0
- 1.3 1 cp c c n 0.0972 0.0 0.0722 0.0 -0.2581 0.0
- 1.3 1 cp c c h -0.0228 0.0 0.0280 0.0 -0.1863 0.0
- 1.3 1 c' c c cp 0.0972 0.0 0.0722 0.0 -0.2581 0.0
- 1.3 1 c c cp cp -0.2802 0.0 -0.0678 0.0 -0.0122 0.0
- 1.3 1 c c cp np -0.2802 0.0 -0.0678 0.0 -0.0122 0.0
- 1.3 1 h c cp np -0.2802 0.0 -0.0678 0.0 -0.0122 0.0
- 1.3 1 c cp cp nh 0.0000 0.0 3.0202 0.0 0.0000 0.0
- 1.3 1 c cp np cp 0.0000 0.0 5.6183 0.0 0.0000 0.0
- 1.3 1 c- c n c' -0.0688 0.0 0.0762 0.0 -0.0618 0.0
- 1.3 1 c- c n h* 0.0546 0.0 0.0756 0.0 0.0728 0.0
- 1.3 1 n c c- o- 0.0899 0.0 0.1220 0.0 0.0905 0.0
- 1.3 1 c- c c cp 0.0972 0.0 0.0722 0.0 -0.2581 0.0
- 1.3 1 n+ c c' n -0.0892 0.0 0.1259 0.0 -0.0884 0.0
- 1.3 1 c' c c c- 0.0972 0.0 0.0722 0.0 -0.2581 0.0
- 1.3 1 s c c n 0.0972 0.0 0.0722 0.0 -0.2581 0.0
- 1.3 1 c' c c s 0.0972 0.0 0.0722 0.0 -0.2581 0.0
- 1.3 1 c- c c n 0.0972 0.0 0.0722 0.0 -0.2581 0.0
- 1.3 1 c' c c o -0.0858 0.0 -0.1320 0.0 -0.5909 0.0
- 1.3 4 c* c c n 0.0972 0.0 0.0722 0.0 -0.2581 0.0
- 1.3 4 c* c c c' -1.2352 0.0 -0.2551 0.0 -0.1335 0.0
- 1.4 1 h c o cp 0.9513 0.0 0.1155 0.0 0.0720 0.0
- 1.4 1 cp cp o c 0.0000 0.0 1.8000 0.0 0.0000 0.0
- 1.5 1 cp c cp cp -0.2802 0.0 -0.0678 0.0 -0.0122 0.0
-
-
-
-#angle-angle-torsion_1 cff91
-
-> E = K * (Theta - Theta0) * (Theta' - Theta0') * (Phi - Phi1(0))
-!Ver Ref I J K L K(Ang,Ang,Tor)
-!---- --- ---- ---- ---- ---- --------------
- 1.0 1 h c c h -12.5640
- 1.0 1 c c c h -16.1640
- 1.0 1 c c c c -22.0450
- 1.0 1 c c= c= c -5.5205
- 2.0 3 c c= c=1 c -5.5205
- 2.0 3 c c= c=2 c -5.5205
- 1.0 1 c c= c= h -7.6912
- 2.0 3 c c= c=1 h -7.6912
- 2.0 3 c c= c=2 h -7.6912
- 2.0 3 c c=1 c= h -7.6912
- 2.0 3 c c=1 c=1 h -7.6912
- 2.0 3 c c=1 c=2 h -7.6912
- 2.0 3 c c=2 c= h -7.6912
- 2.0 3 c c=2 c=1 h -7.6912
- 2.0 3 c c=2 c=2 h -7.6912
- 1.0 1 h c= c= h -7.0058
- 2.0 3 h c= c=1 h -7.0058
- 2.0 3 h c= c=2 h -7.0058
- 1.0 1 c c c= c= -20.3707
- 2.0 3 c c c= c=1 -20.3707
- 2.0 3 c c c= c=2 -20.3707
- 2.0 3 c c c=1 c= -20.3707
- 2.0 3 c c c=1 c=1 -20.3707
- 2.0 3 c c c=1 c=2 -20.3707
- 2.0 3 c c c=2 c= -20.3707
- 2.0 3 c c c=2 c=1 -20.3707
- 2.0 3 c c c=2 c=2 -20.3707
- 1.0 1 h c c= c= -13.6826
- 2.0 3 h c c= c=1 -13.6826
- 2.0 3 h c c= c=2 -13.6826
- 2.0 3 h c c=1 c= -13.6826
- 2.0 3 h c c=1 c=1 -13.6826
- 2.0 3 h c c=1 c=2 -13.6826
- 2.0 3 h c c=2 c= -13.6826
- 2.0 3 h c c=2 c=1 -13.6826
- 2.0 3 h c c=2 c=2 -13.6826
- 1.0 1 c c c= h -16.8993
- 2.0 3 c c c=1 h -16.8993
- 2.0 3 c c c=2 h -16.8993
- 1.0 1 h c c= h -10.9512
- 2.0 3 h c c=1 h -10.9512
- 2.0 3 h c c=2 h -10.9512
- 1.0 1 c c c c= -27.9127
- 2.0 3 c c c c=1 -27.9127
- 2.0 3 c c c c=2 -27.9127
- 1.0 1 c= c c h -18.3717
- 2.0 3 c=1 c c h -18.3717
- 2.0 3 c=2 c c h -18.3717
- 1.0 1 h c c= c -12.8653
- 2.0 3 h c c=1 c -12.8653
- 2.0 3 h c c=2 c -12.8653
- 1.0 1 c c c= c -2.1072
- 2.0 3 c c c=1 c -2.1072
- 2.0 3 c c c=2 c -2.1072
- 1.0 1 c= c c= c= -20.1370
- 2.0 3 c= c c=1 c= -20.1370
- 2.0 3 c= c c=2 c= -20.1370
- 2.0 3 c= c c= c=1 -20.1370
- 2.0 3 c= c c=1 c=1 -20.1370
- 2.0 3 c= c c=2 c=1 -20.1370
- 2.0 3 c= c c= c=2 -20.1370
- 2.0 3 c= c c=1 c=2 -20.1370
- 2.0 3 c= c c=2 c=2 -20.1370
- 2.0 3 c=1 c c= c= -20.1370
- 2.0 3 c=1 c c=1 c= -20.1370
- 2.0 3 c=1 c c=2 c= -20.1370
- 2.0 3 c=1 c c= c=1 -20.1370
- 2.0 3 c=1 c c=1 c=1 -20.1370
- 2.0 3 c=1 c c=2 c=1 -20.1370
- 2.0 3 c=1 c c= c=2 -20.1370
- 2.0 3 c=1 c c=1 c=2 -20.1370
- 2.0 3 c=1 c c=2 c=2 -20.1370
- 2.0 3 c=2 c c= c= -20.1370
- 2.0 3 c=2 c c=1 c= -20.1370
- 2.0 3 c=2 c c=2 c= -20.1370
- 2.0 3 c=2 c c= c=1 -20.1370
- 2.0 3 c=2 c c=1 c=1 -20.1370
- 2.0 3 c=2 c c=2 c=1 -20.1370
- 2.0 3 c=2 c c= c=2 -20.1370
- 2.0 3 c=2 c c=1 c=2 -20.1370
- 2.0 3 c=2 c c=2 c=2 -20.1370
- 1.0 1 c= c c= h -8.3551
- 2.0 3 c=1 c c= h -8.3551
- 2.0 3 c=2 c c= h -8.3551
- 2.0 3 c= c c=1 h -8.3551
- 2.0 3 c=1 c c=1 h -8.3551
- 2.0 3 c=2 c c=1 h -8.3551
- 2.0 3 c= c c=2 h -8.3551
- 2.0 3 c=1 c c=2 h -8.3551
- 2.0 3 c=2 c c=2 h -8.3551
- 1.0 1 c= c c c= -9.6558
- 2.0 3 c=1 c c c= -9.6558
- 2.0 3 c=2 c c c= -9.6558
- 2.0 3 c=1 c c c=1 -9.6558
- 2.0 3 c=2 c c c=2 -9.6558
- 2.0 3 c=1 c c c=2 -9.6558
- 1.0 1 h c o c -16.4438
- 1.0 1 c c o c -19.0059
- 1.0 1 h c c o -20.2006
- 1.0 1 c c c o -29.0420
- 1.0 1 o c c o -14.0484
- 1.0 1 h c o h* -10.5093
- 1.0 1 c c o h* -12.1038
- 1.0 1 h c na c -12.5567
- 1.0 1 h c na h* -10.4258
- 1.0 1 c c na h* -7.5499
- 1.0 1 c c na c -24.3818
- 1.0 1 h c c na -15.7572
- 1.0 1 c c c na -27.3953
- 1.0 1 na c c na -11.2307
- 1.0 1 c c s h -28.1728
- 1.0 1 h c s h -18.6334
- 1.0 1 s c c s -13.9674
- 1.0 1 h c c s -13.1026
- 1.0 1 c c s c -32.8949
- 1.0 1 h c s c -26.4900
- 1.0 1 c s s c -16.7205
- 1.0 1 c c s s -24.3566
- 1.0 1 h c s s -19.9315
- 1.0 1 s c s c -16.2487
- 1.0 1 c c c s -26.7100
- 1.0 1 c s s h -28.2282
- 1.0 1 h s s h -20.9653
- 1.0 1 s c s h -7.5707
- 1.0 4 c c c c* -20.3304
- 1.0 4 c* c c h -14.3155
- 1.0 4 c c c* h -9.8926
- 1.0 4 c c c* o' -24.7000
- 1.0 4 h c c* h -9.3256
- 1.0 4 h c c* o' -23.1923
- 1.0 4 c c c* c -10.3309
- 1.0 4 h c c* c -12.8684
- 1.0 4 c* c c c* -4.2783
- 1.0 4 h c c* o -13.9734
- 1.0 4 o' c* o h* -16.1882
- 1.0 4 c c* o h* -10.5663
- 1.0 4 o c c* o' -23.6140
- 1.0 4 o' c* o c -32.9368
- 1.0 4 h c o c* -13.1500
- 1.0 4 c c* o c -12.2070
- 1.0 4 c c c* o -0.8819
- 1.0 4 c c o c* -15.7082
- 1.0 4 h c* o c -9.5860
- 1.0 4 c* c o c* -4.2319
- 1.0 4 o c c* h -2.0131
- 1.0 4 h c* o h* -6.2388
- 1.0 4 c* c c o -32.4436
- 1.0 1 o' c' n c -15.5547
- 1.0 1 o' c' n h* -7.3186
- 1.0 1 c c' n c -6.5335
- 1.0 1 c c' n h* -1.3234
- 1.0 1 h c c' o' -15.3496
- 1.0 1 h c c' n -12.2417
- 1.0 1 c' c n c' -9.2222
- 1.0 1 c c n c' -7.4314
- 1.0 1 h c n c' -8.1335
- 1.0 1 c' c n h* -0.9915
- 1.0 1 c c n h* -4.6337
- 1.0 1 h c n h* -6.6590
- 1.0 1 n c c' o' -6.5339
- 1.0 1 n c c' n -1.7888
- 1.0 1 c c c' o' -8.0190
- 1.0 1 c c c' n -5.4514
- 1.0 1 h c c n -12.7974
- 1.0 1 c' c c h -5.3624
- 1.0 1 h c' n c -5.5930
- 1.0 1 h c' n h* -5.3514
- 1.0 1 c c c n -1.0631
- 1.0 1 c c c c' -0.3801
- 1.0 1 c c n c -1.7549
- 1.0 1 h c n c -12.2367
- 1.0 1 c' c c c' 0.1398
- 1.0 1 c' c c n 0.3510
- 1.0 1 c' c n c 0.1586
- 1.0 1 n c' n h* -1.5159
- 1.0 1 o' c' n c' -3.3556
- 1.0 1 h c' n c' -0.7515
- 1.0 1 cp cp cp cp 0.0000
- 1.0 1 cp cp cp h -4.8141
- 1.0 1 h cp cp h 0.3598
- 1.0 1 cp cp np cp 0.0000
- 1.0 1 h cp np cp -8.7021
- 1.0 1 cp cp cp np 0.0000
- 1.0 1 h cp cp np -7.3709
- 1.0 1 np cp np cp 0.0000
- 1.0 1 np cp cp np 0.0000
- 1.0 1 cp np np cp 0.0000
- 1.0 1 cp cp np np 0.0000
- 1.0 1 h cp np np -8.7693
- 1.0 1 cp cp nh h* 0.1778
- 1.0 1 h cp nh h* -1.9416
- 1.0 1 cp cp nh cp 0.0000
- 1.0 1 h cp nh cp -2.3617
- 1.0 1 cp cp cp nh 0.0000
- 1.0 1 h cp cp nh -1.3637
- 1.0 1 np cp nh cp 0.0000
- 1.0 1 np cp nh h* -5.3541
- 1.0 1 nh cp np cp 0.0000
- 1.0 1 nh cp cp np 0.0000
- 1.0 1 cp nh np cp 0.0000
- 1.0 1 h* nh np cp 5.3945
- 1.0 1 cp cp nh np 0.0000
- 1.0 1 h cp nh np 9.7176
- 1.0 1 cp cp np nh 0.0000
- 1.0 1 h cp np nh -8.1940
- 1.0 1 cp cp op cp 0.0000
- 1.0 1 h cp op cp -13.3085
- 1.0 1 cp cp cp op 0.0000
- 1.0 1 h cp cp op -6.0317
- 1.0 1 np cp op cp 0.0000
- 1.0 1 op cp np cp 0.0000
- 1.0 1 np cp cp op 0.0000
- 1.0 1 op cp np np 0.0000
- 1.0 1 cp cp sp cp 0.0000
- 1.0 1 h cp sp cp -12.4136
- 1.0 1 cp cp cp sp 0.0000
- 1.0 1 h cp cp sp -8.2210
- 1.0 1 np cp sp cp 0.0000
- 1.0 1 sp cp np cp 0.0000
- 1.0 1 np cp cp sp 0.0000
- 1.0 1 sp cp np np 0.0000
- 1.0 1 nh cp nh cp 0.0000
- 1.0 1 nh cp nh h* -0.3671
- 1.0 1 nh cp cp nh 0.0000
- 1.0 1 cp cp cp o -21.0247
- 1.0 1 h cp cp o 4.2296
- 1.0 1 cp cp o h* -4.6072
- 1.0 1 c cp cp cp -14.4097
- 1.0 1 c cp cp h 4.4444
- 1.0 1 h c cp cp -5.8888
- 1.0 1 cp cp cp nn 0.0000
- 1.0 1 h cp cp nn 0.0000
- 1.0 1 cp cp nn h* -7.1755
- 1.0 1 nn cp np cp 0.0000
- 1.0 1 np cp nn h* -8.0600
- 1.0 1 c c n+ h+ -15.9511
- 1.0 1 h c n+ h+ -9.0674
- 1.0 1 c c c n+ -41.0718
- 1.0 1 h c c n+ -18.9263
- 1.0 1 h c n+ c -14.0443
- 1.0 1 c c n+ c -18.1594
- 1.0 1 h c c- o- -19.4570
- 1.0 1 c c c c- -34.6290
- 1.0 1 c- c c h -15.6070
- 1.0 1 c c c- o- -28.7420
- 1.0 1 nr c+ nr h* -4.4896
- 1.0 1 h c c nr -27.5064
- 1.0 1 c c nr c+ -28.6245
- 1.0 1 c c nr h* -8.8981
- 1.0 1 h c nr c+ -8.0135
- 1.0 1 h c nr h* -9.6278
- 1.0 1 nr c+ nr c -14.5350
- 1.1 1 n= cr nr h* -4.4896
- 2.0 3 n=1 cr nr h* -4.4896
- 2.0 3 n=2 cr nr h* -4.4896
- 1.1 1 h c c n= -27.5064
- 2.0 3 h c c n=1 -27.5064
- 2.0 3 h c c n=2 -27.5064
- 1.1 1 c c n= cr -28.6245
- 2.0 3 c c n=1 cr -28.6245
- 2.0 3 c c n=2 cr -28.6245
- 1.1 1 h c n= cr -8.0135
- 2.0 3 h c n=1 cr -8.0135
- 2.0 3 h c n=2 cr -8.0135
- 1.1 1 nr cr n= c -14.5350
- 2.0 3 nr cr n=1 c -14.5350
- 2.0 3 nr cr n=2 c -14.5350
- 1.1 1 c c c n= 0.00000
- 2.0 3 c c c n=1 0.00000
- 2.0 3 c c c n=2 0.00000
- 1.3 1 c' c n+ h+ 0.00000
- 1.3 4 c* c n+ h+ 0.00000
- 1.3 1 n+ c c' o' 0.00000
- 1.3 1 n c c o 0.00000
- 1.3 1 cp c c n 0.00000
- 1.3 1 cp c c h 0.00000
- 1.3 1 c' c c cp 0.00000
- 1.3 1 c c cp cp 0.00000
- 1.3 1 c c cp np 0.00000
- 1.3 1 h c cp np 0.00000
- 1.3 1 c cp cp nh 0.00000
- 1.3 1 c cp np cp 0.00000
- 1.3 1 c- c n c' 0.00000
- 1.3 1 c- c n h* 0.00000
- 1.3 1 n c c- o- 0.00000
- 1.3 1 c- c c cp 0.00000
- 1.3 1 n+ c c' n 0.00000
- 1.3 1 c' c c c- 0.00000
- 1.3 1 s c c n 0.00000
- 1.3 1 c' c c s 0.00000
- 1.3 1 c- c c n 0.00000
- 1.3 1 c' c c o 0.00000
- 1.3 4 c* c c n 0.00000
- 1.3 4 c* c c c' 0.00000
-
-
-
-
-
-
-
-#end_bond-torsion_3 cff91
-
-> E = (R - R0) * SUM { V(n) * cos[n*phi] }
-
-! LEFT RIGHT
-! ------------------------------- -------------------------------
-!Ver Ref I J K L F(1) F(2) F(3) F(1) F(2) F(3)
-!---- --- ---- ---- ---- ---- ------- ------- ------- ------- ------- -------
- 1.0 1 h c c h 0.2130 0.3120 0.0777
- 1.0 1 c c c h 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219
- 1.0 1 c c c c -0.0732 0.0000 0.0000
- 1.0 1 c c= c= c -0.5916 0.0000 -0.5440
- 2.0 3 c c= c=1 c -0.5916 0.0000 -0.5440 -0.5916 0.0000 -0.5440
- 2.0 3 c c= c=2 c -0.5916 0.0000 -0.5440 -0.5916 0.0000 -0.5440
- 1.0 1 c c= c= h -0.2201 0.6770 0.0000 0.5406 -0.1611 0.0000
- 2.0 3 c c= c=1 h -0.2201 0.6770 0.0000 0.5406 -0.1611 0.0000
- 2.0 3 c c= c=2 h -0.2201 0.6770 0.0000 0.5406 -0.1611 0.0000
- 2.0 3 c c=1 c= h -0.2201 0.6770 0.0000 0.5406 -0.1611 0.0000
- 2.0 3 c c=1 c=1 h -0.2201 0.6770 0.0000 0.5406 -0.1611 0.0000
- 2.0 3 c c=1 c=2 h -0.2201 0.6770 0.0000 0.5406 -0.1611 0.0000
- 2.0 3 c c=2 c= h -0.2201 0.6770 0.0000 0.5406 -0.1611 0.0000
- 2.0 3 c c=2 c=1 h -0.2201 0.6770 0.0000 0.5406 -0.1611 0.0000
- 2.0 3 c c=2 c=2 h -0.2201 0.6770 0.0000 0.5406 -0.1611 0.0000
- 1.0 1 h c= c= h 0.7129 0.5161 0.0000
- 2.0 3 h c= c=1 h 0.7129 0.5161 0.0000 0.7129 0.5161 0.0000
- 2.0 3 h c= c=2 h 0.7129 0.5161 0.0000 0.7129 0.5161 0.0000
- 2.0 3 c c c= c= 0.1159 0.0000 -0.8513 -0.6486 0.0000 -0.8394
- 2.0 3 c c c= c=1 0.1159 0.0000 -0.8513 -0.6486 0.0000 -0.8394
- 2.0 3 c c c= c=2 0.1159 0.0000 -0.8513 -0.6486 0.0000 -0.8394
- 2.0 3 c c c=1 c= 0.1159 0.0000 -0.8513 -0.6486 0.0000 -0.8394
- 2.0 3 c c c=2 c= 0.1159 0.0000 -0.8513 -0.6486 0.0000 -0.8394
- 1.0 1 h c c= c= 1.9787 0.0000 -0.1805 0.8566 0.0000 0.0811
- 2.0 3 h c c= c=1 1.9787 0.0000 -0.1805 0.8566 0.0000 0.0811
- 2.0 3 h c c= c=2 1.9787 0.0000 -0.1805 0.8566 0.0000 0.0811
- 2.0 3 h c c=1 c= 1.9787 0.0000 -0.1805 0.8566 0.0000 0.0811
- 2.0 3 h c c=2 c= 1.9787 0.0000 -0.1805 0.8566 0.0000 0.0811
- 1.0 1 c c c= h 0.1852 0.0000 0.5906 1.1730 0.0000 -0.0582
- 2.0 3 c c c=1 h 0.1852 0.0000 0.5906 1.1730 0.0000 -0.0582
- 2.0 3 c c c=2 h 0.1852 0.0000 0.5906 1.1730 0.0000 -0.0582
- 1.0 1 h c c= h 0.2212 0.0000 0.0915 0.5934 0.0000 0.0424
- 2.0 3 h c c=1 h 0.2212 0.0000 0.0915 0.5934 0.0000 0.0424
- 2.0 3 h c c=2 h 0.2212 0.0000 0.0915 0.5934 0.0000 0.0424
- 1.0 1 c c c c= -0.6028 0.0000 0.7675 1.0356 0.0000 0.0506
- 2.0 3 c c c c=1 -0.6028 0.0000 0.7675 1.0356 0.0000 0.0506
- 2.0 3 c c c c=2 -0.6028 0.0000 0.7675 1.0356 0.0000 0.0506
- 1.0 1 c= c c h 0.9856 0.0000 -0.0864 0.1954 0.0000 -0.0871
- 2.0 3 c=1 c c h 0.9856 0.0000 -0.0864 0.1954 0.0000 -0.0871
- 2.0 3 c=2 c c h 0.9856 0.0000 -0.0864 0.1954 0.0000 -0.0871
- 1.0 1 h c c= c 0.2140 0.0000 0.2238 0.7648 0.0000 0.0440
- 2.0 3 h c c=1 c 0.2140 0.0000 0.2238 0.7648 0.0000 0.0440
- 2.0 3 h c c=2 c 0.2140 0.0000 0.2238 0.7648 0.0000 0.0440
- 1.0 1 c c c= c 0.5103 0.0000 0.4852 0.6079 0.0000 0.1720
- 2.0 3 c c c=1 c 0.5103 0.0000 0.4852 0.6079 0.0000 0.1720
- 2.0 3 c c c=2 c 0.5103 0.0000 0.4852 0.6079 0.0000 0.1720
- 1.0 1 c= c c= c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
- 2.0 3 c= c c= c=1 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
- 2.0 3 c= c c= c=2 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
- 2.0 3 c= c c=1 c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
- 2.0 3 c= c c=1 c=1 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
- 2.0 3 c= c c=1 c=2 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
- 2.0 3 c= c c=2 c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
- 2.0 3 c= c c=2 c=1 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
- 2.0 3 c= c c=2 c=2 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
- 2.0 3 c=1 c c= c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
- 2.0 3 c=1 c c= c=1 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
- 2.0 3 c=1 c c= c=2 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
- 2.0 3 c=1 c c=1 c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
- 2.0 3 c=1 c c=1 c=1 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
- 2.0 3 c=1 c c=1 c=2 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
- 2.0 3 c=1 c c=2 c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
- 2.0 3 c=1 c c=2 c=1 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
- 2.0 3 c=1 c c=2 c=2 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
- 2.0 3 c=2 c c= c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
- 2.0 3 c=2 c c= c=1 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
- 2.0 3 c=2 c c= c=2 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
- 2.0 3 c=2 c c=1 c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
- 2.0 3 c=2 c c=1 c=1 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
- 2.0 3 c=2 c c=1 c=2 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
- 2.0 3 c=2 c c=2 c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
- 2.0 3 c=2 c c=2 c=1 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
- 2.0 3 c=2 c c=2 c=2 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
- 1.0 1 c= c c= h 0.9447 0.0000 0.5852 0.3580 0.0000 0.3431
- 2.0 3 c=1 c c= h 0.9447 0.0000 0.5852 0.3580 0.0000 0.3431
- 2.0 3 c=2 c c= h 0.9447 0.0000 0.5852 0.3580 0.0000 0.3431
- 2.0 3 c= c c=1 h 0.9447 0.0000 0.5852 0.3580 0.0000 0.3431
- 2.0 3 c=1 c c=1 h 0.9447 0.0000 0.5852 0.3580 0.0000 0.3431
- 2.0 3 c=2 c c=1 h 0.9447 0.0000 0.5852 0.3580 0.0000 0.3431
- 2.0 3 c= c c=2 h 0.9447 0.0000 0.5852 0.3580 0.0000 0.3431
- 2.0 3 c=1 c c=2 h 0.9447 0.0000 0.5852 0.3580 0.0000 0.3431
- 2.0 3 c=2 c c=2 h 0.9447 0.0000 0.5852 0.3580 0.0000 0.3431
- 1.0 1 c= c c c= 1.0166 0.0000 0.0446
- 2.0 3 c=1 c c c= 1.0166 0.0000 0.0446 1.0166 0.0000 0.0446
- 2.0 3 c=2 c c c= 1.0166 0.0000 0.0446 1.0166 0.0000 0.0446
- 2.0 3 c=1 c c c=1 1.0166 0.0000 0.0446
- 2.0 3 c=2 c c c=2 1.0166 0.0000 0.0446
- 2.0 3 c=1 c c c=2 1.0166 0.0000 0.0446 1.0166 0.0000 0.0446
- 1.0 1 h c o c -0.6054 1.3339 0.9648 -0.1620 0.1564 -1.1408
- 1.0 1 c c o c -0.2456 1.0517 -0.7795 0.4741 1.2635 0.5576
- 1.0 1 h c c o 0.9681 0.9551 0.0436 0.5903 0.6669 0.8584
- 1.0 1 c c c o -0.3190 0.4411 -0.7174 1.1538 0.8409 -0.9138
- 1.0 1 o c c o 1.0165 0.7553 -0.4609
- 1.0 1 h c o h* -1.7554 1.3145 0.2263 0.2493 0.6803 0.0000
- 1.0 1 c c o h* -0.5800 0.9004 0.0000 0.0000 0.5343 0.9025
- 1.0 1 h c na c -0.5892 0.7140 0.3505 0.0628 0.0873 -0.0882
- 1.0 1 h c na h* -1.1685 0.9266 -0.0993 0.0850 0.3061 0.2104
- 1.0 1 c c na h* -0.9466 0.9356 -0.5542 0.0570 0.0625 0.4112
- 1.0 1 c c na c 0.0997 -0.0046 -0.2657 -0.0128 -0.0495 -0.1079
- 1.0 1 h c c na 0.1960 0.7056 0.1120 0.1022 0.2090 0.6433
- 1.0 1 c c c na 0.1032 0.5896 -0.4836 0.0579 -0.0043 -0.1906
- 1.0 1 na c c na 0.0286 0.0566 -0.0493
- 1.0 1 c c s h 0.1026 0.0936 -0.0404 -0.3008 0.0606 0.4501
- 1.0 1 h c s h 0.4376 0.2001 -1.0696 0.2902 0.0695 0.1726
- 1.0 1 s c c s -0.3252 0.5008 0.5191
- 1.0 1 h c c s -0.1526 -0.3710 0.1048 1.0661 0.3298 0.4250
- 1.0 1 c c s c -0.2542 -0.7984 -0.6525 -0.3047 -0.0109 -0.3763
- 1.0 1 h c s c -0.4100 0.0668 0.4187 0.2592 -0.0166 0.1306
- 1.0 1 c s s c -0.0160 0.0642 -0.0775
- 1.0 1 c c s s -0.0989 -0.1548 -0.1585 0.1090 -0.4514 -0.2840
- 1.0 1 h c s s 0.0538 -0.3336 0.3458 0.0339 0.7691 -0.2377
- 1.0 1 s c s c 0.1282 -0.1663 0.1418 0.1282 -0.1663 0.1418
- 1.0 1 c c c s -0.1586 -0.7244 -0.2608 -0.7991 -0.9590 0.5855
- 1.0 1 c s s h 0.2475 0.6411 0.2772 0.0526 0.2152 0.0004
- 1.0 1 h s s h -0.0171 0.5036 0.0749
- 1.0 1 s c s h -0.0051 -0.0077 0.0332 0.0477 -0.0121 0.0282
- 1.0 4 c c c c* -1.9497 -1.4949 0.1225 -1.5243 -1.0182 -0.2416
- 1.0 4 c* c c h 0.2217 0.4780 -0.0817 0.0870 0.5143 -0.2448
- 1.0 4 c c c* h 0.9339 1.2459 0.1801 -0.3141 -0.5118 0.3186
- 1.0 4 c c c* o' 1.5188 0.8667 0.2685 0.4883 -0.3582 0.3711
- 1.0 4 h c c* h 0.7414 0.6431 0.3941 0.2593 -0.0896 0.1890
- 1.0 4 h c c* o' 2.9036 0.5307 0.1439 0.0536 -0.2775 0.1463
- 1.0 4 c c c* c -0.3054 0.5117 0.1196 0.0055 -0.2149 0.1461
- 1.0 4 h c c* c 1.2635 0.7301 0.4455 0.1069 -0.4290 -0.0369
- 1.0 4 c* c c c* 0.8618 0.7987 0.3127
- 1.0 4 h c c* o 0.7800 1.3339 0.3268 0.4160 -0.1140 0.7099
- 1.0 4 o' c* o h* -8.0054 3.3904 1.6447 1.7711 -2.7508 -2.6099
- 1.0 4 c c* o h* -2.0773 0.1649 0.3832 -0.4052 -3.0652 1.3562
- 1.0 4 o c c* o' 0.8761 0.3895 -0.5940 3.0121 -2.8208 1.7493
- 1.0 4 o' c* o c -4.2421 10.1102 1.6824 0.0882 -2.4309 -0.7426
- 1.0 4 h c o c* 0.9589 0.9190 -0.6015 0.2282 2.2998 -0.4473
- 1.0 4 c c* o c 0.1928 1.3187 0.8599 0.0004 -1.0975 0.4831
- 1.0 4 c c c* o 0.8660 0.2340 0.2903 2.4127 -1.0894 0.1203
- 1.0 4 c c o c* -1.2164 -0.1715 -0.0964 0.2560 0.8133 -0.0728
- 1.0 4 h c* o c -1.6774 1.7552 0.8319 1.5173 -1.5292 1.4230
- 1.0 4 c* c o c* -0.2051 -0.3586 0.5647 0.0112 1.3736 0.6835
- 1.0 4 o c c* h 0.1839 0.3790 -0.4879 0.6210 -1.1876 -0.3059
- 1.0 4 h c* o h* -1.8839 1.7260 -0.3706 -0.4431 -0.0596 0.3788
- 1.0 4 c* c c o -2.5523 -5.9240 -2.4224 -4.8427 -2.4399 -3.2517
- 1.0 1 o' c' n c 0.1226 -2.1326 0.5581 0.1598 0.7253 -0.1007
- 1.0 1 o' c' n h* -0.7604 -2.6431 1.2467 0.1214 0.1936 0.0816
- 1.0 1 c c' n c 0.0933 -0.4631 0.2883 0.2299 -0.1141 -0.1424
- 1.0 1 c c' n h* -0.6979 0.5619 0.4212 0.6413 0.1676 0.1440
- 1.0 1 h c c' o' 1.2143 0.2831 0.3916 -0.2298 0.0354 0.3853
- 1.0 1 h c c' n -0.0268 0.7836 0.0035 0.3552 -0.2685 0.5834
- 1.0 1 c' c n c' -0.1788 0.2144 -0.2799 -0.4449 0.4259 -0.4353
- 1.0 1 c c n c' -0.2033 0.0035 0.0560 -0.1245 -0.9369 0.7781
- 1.0 1 h c n c' -0.3667 0.8197 0.1335 0.2292 1.1732 -0.0580
- 1.0 1 c' c n h* 0.1092 0.3359 0.0922 0.9007 0.2966 0.0585
- 1.0 1 c c n h* 0.1320 0.0015 0.1324 -0.0992 -0.0727 -0.4139
- 1.0 1 h c n h* -0.8983 0.2826 0.0881 -0.4894 0.1644 0.3105
- 1.0 1 n c c' o' -0.0762 0.2614 0.1618 1.0046 -0.3307 0.6519
- 1.0 1 n c c' n -0.1738 0.0719 -0.5968 -0.0127 0.0194 -0.9570
- 1.0 1 c c c' o' 0.2654 0.0503 0.1046 -0.2810 0.0816 -0.1522
- 1.0 1 c c c' n -0.2631 -0.0076 -0.1145 -0.2751 -0.3058 -0.1767
- 1.0 1 h c c n -0.0601 -0.3763 -0.1876 0.3022 0.2513 0.4641
- 1.0 1 c' c c h -0.0204 0.3628 -0.4426 -0.0097 -0.0315 -0.0755
- 1.0 1 h c' n c -0.5926 -0.0045 0.1486 -0.5331 0.5728 -0.0646
- 1.0 1 h c' n h* -0.2569 0.4785 0.3565 0.0984 0.5577 0.1172
- 1.0 1 c c c n 0.0742 0.0105 0.0518 -0.0797 -0.0406 0.0255
- 1.0 1 c c c c' 0.0062 -0.0002 0.0036 0.0055 0.0060 -0.0009
- 1.0 1 c c n c -0.1252 -0.1130 -0.0771 -0.0819 -0.0073 -0.0932
- 1.0 1 h c n c -1.3479 0.7998 0.6752 0.1251 0.3245 -0.0745
- 1.0 1 c' c c c' 0.0054 -0.0005 -0.0045
- 1.0 1 c' c c n -0.1317 -0.1114 -0.1157 -0.1685 -0.1479 -0.1479
- 1.0 1 c' c n c 0.0667 -0.0791 -0.0926 0.0182 -0.0906 -0.0804
- 1.0 1 n c' n h* 0.0769 -0.5294 -0.0042 -0.4880 -0.7127 0.1319
- 1.0 1 o' c' n c' -0.7019 0.8305 -0.6874 0.1726 -0.4823 0.2666
- 1.0 1 h c' n c' 0.1143 0.1475 0.1538 -0.2108 -0.4200 -0.2274
- 1.0 1 cp cp cp cp -0.1185 6.3204 0.0000
- 1.0 1 cp cp cp h 0.0000 -6.8958 0.0000 0.0000 -0.4669 0.0000
- 1.0 1 h cp cp h 0.0000 -0.6890 0.0000
- 1.0 1 cp cp np cp 0.0000 1.9805 0.0000 0.0000 -6.3497 0.0000
- 1.0 1 h cp np cp 0.0000 -1.0221 0.0000 0.0000 -4.8509 0.0000
- 1.0 1 cp cp cp np 0.0000 6.2672 0.0000 0.0000 -6.2992 0.0000
- 1.0 1 h cp cp np 0.0000 -1.2311 0.0000 0.0000 -1.9352 0.0000
- 1.0 1 np cp np cp 0.0000 -3.6669 0.0000 0.0000 -3.6669 0.0000
- 1.0 1 np cp cp np 0.0000 3.3210 0.0000
- 1.0 1 cp np np cp 0.0000 -7.7834 0.0000
- 1.0 1 cp cp np np 0.0000 -6.3092 0.0000 0.0000 -7.0651 0.0000
- 1.0 1 h cp np np 0.0000 -0.8462 0.0000 0.0000 -6.5512 0.0000
- 1.0 1 cp cp nh h* 0.0000 0.5529 0.0000 0.0000 1.4827 0.0000
- 1.1 1 cp cp nh hi 0.0000 0.5529 0.0000 0.0000 1.4827 0.0000
- 1.0 1 h cp nh h* 0.0000 -1.3013 0.0000 0.0000 0.5984 0.0000
- 1.1 1 h cp nh hi 0.0000 -1.3013 0.0000 0.0000 0.5984 0.0000
- 1.0 1 cp cp nh cp 7.8553 -6.9841 0.0000 3.8492 -3.6376 0.0000
- 1.0 1 h cp nh cp 0.0000 -2.5423 0.0000 0.0000 -7.1818 0.0000
- 1.0 1 cp cp cp nh -10.5196 -4.0642 0.0000 24.2413 -1.8113 0.0000
- 1.0 1 h cp cp nh 0.0000 -1.8838 0.0000 0.0000 -4.1027 0.0000
- 1.0 1 np cp nh cp 0.0000 -7.2477 0.0000 0.0000 8.5617 0.0000
- 1.0 1 np cp nh h* 0.0000 5.5530 0.0000 0.0000 -1.0387 0.0000
- 1.1 1 np cp nh hi 0.0000 5.5530 0.0000 0.0000 -1.0387 0.0000
- 1.0 1 nh cp np cp 0.0000 -8.2237 0.0000 0.0000 -13.8845 0.0000
- 1.0 1 nh cp cp np 0.0000 15.4529 0.0000 0.0000 -11.7968 0.0000
- 1.0 1 cp nh np cp 0.0000 -6.2085 0.0000 0.0000 -3.9886 0.0000
- 1.0 1 h* nh np cp 0.0000 5.5956 0.0000 0.0000 -5.2773 0.0000
- 1.1 1 hi nh np cp 0.0000 5.5956 0.0000 0.0000 -5.2773 0.0000
- 1.0 1 cp cp nh np 0.0000 -13.9860 0.0000 0.0000 -2.4583 0.0000
- 1.0 1 h cp nh np 0.0000 -5.0676 0.0000 0.0000 -5.0077 0.0000
- 1.0 1 cp cp np nh 0.0000 -11.5905 0.0000 0.0000 0.0442 0.0000
- 1.0 1 h cp np nh 0.0000 -2.4778 0.0000 0.0000 -2.6683 0.0000
- 1.0 1 cp cp op cp 0.0000 -10.4096 0.0000 0.0000 -22.4567 0.0000
- 1.0 1 h cp op cp 0.0000 -4.3953 0.0000 0.0000 -6.7824 0.0000
- 1.0 1 cp cp cp op 0.0000 -30.5414 0.0000 0.0000 -19.3285 0.0000
- 1.0 1 h cp cp op 0.0000 -2.2536 0.0000 0.0000 -5.7259 0.0000
- 1.0 1 np cp op cp 0.0000 -6.6177 0.0000 0.0000 -19.1321 0.0000
- 1.0 1 op cp np cp 0.0000 0.5426 0.0000 0.0000 -32.3259 0.0000
- 1.0 1 np cp cp op 0.0000 -29.5950 0.0000 0.0000 -16.2318 0.0000
- 1.0 1 op cp np np 0.0000 -9.7987 0.0000 0.0000 -29.4681 0.0000
- 1.0 1 cp cp sp cp 0.0000 -9.1100 0.0000 0.0000 -18.7776 0.0000
- 1.0 1 h cp sp cp 0.0000 -3.7649 0.0000 0.0000 -2.0958 0.0000
- 1.0 1 cp cp cp sp 0.0000 -30.7924 0.0000 0.0000 -24.8529 0.0000
- 1.0 1 h cp cp sp 0.0000 -2.0724 0.0000 0.0000 -0.6978 0.0000
- 1.0 1 np cp sp cp 0.0000 31.4198 0.0000 0.0000 -20.9832 0.0000
- 1.0 1 sp cp np cp 0.0000 -4.0502 0.0000 0.0000 -43.8459 0.0000
- 1.0 1 np cp cp sp 0.0000 -27.7459 0.0000 0.0000 -17.3693 0.0000
- 1.0 1 sp cp np np 0.0000 -2.8184 0.0000 0.0000 -37.3597 0.0000
- 1.0 1 nh cp nh cp 0.0000 -6.0684 0.0000 0.0000 -6.0684 0.0000
- 1.0 1 nh cp nh h* 0.0000 -4.6086 0.0000 0.0000 -0.2994 0.0000
- 1.1 1 nh cp nh hi 0.0000 -4.6086 0.0000 0.0000 -0.2994 0.0000
- 1.0 1 nh cp cp nh 0.0000 1.0731 0.0000
- 1.0 1 cp cp cp o 0.0000 0.2655 0.0000 0.0000 4.8905 0.0000
- 1.0 1 h cp cp o 0.0000 -1.5867 0.0000 0.0000 4.2641 0.0000
- 1.0 1 cp cp o h* 0.9000 -1.3456 1.1900 3.4132 0.5873 -0.1323
- 1.0 1 c cp cp cp 0.0000 0.2421 0.0000 0.0000 -0.6918 0.0000
- 1.0 1 c cp cp h 0.0000 -1.7970 0.0000 0.0000 -0.4879 0.0000
- 1.0 1 h c cp cp 1.3997 0.7756 0.0000 -0.5835 1.1220 0.3978
- 1.0 1 cp cp cp nn 0.0000 -6.5404 0.0000 0.0000 -7.3477 0.0000
- 1.0 1 h cp cp nn 0.0000 -2.6482 0.0000 0.0000 -1.6402 0.0000
- 1.0 1 cp cp nn h* 0.0000 -3.7281 0.0000 0.0000 0.2849 0.0000
- 1.0 1 nn cp np cp 0.0000 -0.1327 0.0000 0.0000 -5.7542 0.0000
- 1.0 1 np cp nn h* 0.0000 -2.7288 0.0000 0.0000 -0.7643 0.0000
- 1.0 1 c c n+ h+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.0 1 h c n+ h+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.0 1 c c c n+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.0 1 h c c n+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.0 1 h c n+ c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.0 1 c c n+ c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.0 1 h c c- o- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.0 1 c c c c- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.0 1 c- c c h 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.0 1 c c c- o- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.0 1 nr c+ nr h* 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.0 1 h c c nr 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.0 1 c c nr c+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.0 1 c c nr h* 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.0 1 h c nr c+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.0 1 h c nr h* 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.0 1 nr c+ nr c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.1 1 n= cr nr h* 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 2.0 3 n=1 cr nr h* 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 2.0 3 n=2 cr nr h* 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.1 1 h c c n= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 2.0 3 h c c n=1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 2.0 3 h c c n=2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.1 1 c c n= cr 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 2.0 3 c c n=1 cr 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 2.0 3 c c n=2 cr 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.1 1 c c c n= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 2.0 3 c c c n=1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 2.0 3 c c c n=2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.1 1 h c n= cr 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 2.0 3 h c n=1 cr 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 2.0 3 h c n=2 cr 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.1 1 c n= cr nr 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 2.0 3 c n=1 cr nr 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 2.0 3 c n=2 cr nr 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.3 1 c' c n+ h+ 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.3 4 c* c n+ h+ 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.3 1 n+ c c' o' 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.3 1 n c c o 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.3 1 cp c c n 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.3 1 cp c c h 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.3 1 c' c c cp 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.3 1 c c cp cp 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.3 1 c c cp np 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.3 1 h c cp np 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.3 1 c cp cp nh 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.3 1 c cp np cp 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.3 1 c- c n c' 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.3 1 c- c n h* 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.3 1 n c c- o- 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.3 1 c- c c cp 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.3 1 n+ c c' n 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.3 1 c' c c c- 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.3 1 s c c n 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.3 1 c' c c s 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.3 1 c- c c n 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.3 1 c' c c o 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.3 4 c* c c n 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.3 4 c* c c c' 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
-
-
-
-#middle_bond-torsion_3 cff91
-
-> E = (R - R0) *
-> { F(1) * cos(phi) + F(2) * cos(2 * phi) + F(3) * cos(3 * phi) }
-
-!Ver Ref I J K L F(1) F(2) F(3)
-!---- --- ---- ---- ---- ---- -------- ------- -------
- 1.0 1 h c c h -14.2610 -0.5322 -0.4864
- 1.0 1 c c c h -14.8790 -3.6581 -0.3138
- 1.0 1 c c c c -17.7870 -7.1877 0.0000
- 1.0 1 c c= c= c -0.1899 5.5768 0.0000
- 2.0 3 c c= c=1 c -0.1899 5.5768 0.0000
- 2.0 3 c c= c=2 c -0.1899 5.5768 0.0000
- 1.0 1 c c= c= h 1.1220 6.0669 0.0000
- 2.0 3 c c= c=1 h 1.1220 6.0669 0.0000
- 2.0 3 c c= c=2 h 1.1220 6.0669 0.0000
- 2.0 3 c c=1 c= h 1.1220 6.0669 0.0000
- 2.0 3 c c=1 c=1 h 1.1220 6.0669 0.0000
- 2.0 3 c c=1 c=2 h 1.1220 6.0669 0.0000
- 2.0 3 c c=2 c= h 1.1220 6.0669 0.0000
- 2.0 3 c c=2 c=1 h 1.1220 6.0669 0.0000
- 2.0 3 c c=2 c=2 h 1.1220 6.0669 0.0000
- 1.0 1 h c= c= h 0.8558 6.3911 0.0000
- 2.0 3 h c= c=1 h 0.8558 6.3911 0.0000
- 2.0 3 h c= c=2 h 0.8558 6.3911 0.0000
- 1.0 1 c c c= c= -2.1444 0.0000 -0.1038
- 2.0 3 c c c=1 c= -2.1444 0.0000 -0.1038
- 2.0 3 c c c=2 c= -2.1444 0.0000 -0.1038
- 2.0 3 c c c= c=1 -2.1444 0.0000 -0.1038
- 2.0 3 c c c=1 c=1 -2.1444 0.0000 -0.1038
- 2.0 3 c c c=2 c=1 -2.1444 0.0000 -0.1038
- 2.0 3 c c c= c=2 -2.1444 0.0000 -0.1038
- 2.0 3 c c c=1 c=2 -2.1444 0.0000 -0.1038
- 2.0 3 c c c=2 c=2 -2.1444 0.0000 -0.1038
- 1.0 1 h c c= c= -1.5727 0.0000 0.6565
- 2.0 3 h c c=1 c= -1.5727 0.0000 0.6565
- 2.0 3 h c c=2 c= -1.5727 0.0000 0.6565
- 2.0 3 h c c= c=1 -1.5727 0.0000 0.6565
- 2.0 3 h c c=1 c=1 -1.5727 0.0000 0.6565
- 2.0 3 h c c=2 c=1 -1.5727 0.0000 0.6565
- 2.0 3 h c c= c=2 -1.5727 0.0000 0.6565
- 2.0 3 h c c=1 c=2 -1.5727 0.0000 0.6565
- 2.0 3 h c c=2 c=2 -1.5727 0.0000 0.6565
- 1.0 1 c c c= h 1.2814 0.0000 -1.1022
- 2.0 3 c c c=1 h 1.2814 0.0000 -1.1022
- 2.0 3 c c c=2 h 1.2814 0.0000 -1.1022
- 1.0 1 h c c= h 1.8730 0.0000 -0.3702
- 2.0 3 h c c=1 h 1.8730 0.0000 -0.3702
- 2.0 3 h c c=2 h 1.8730 0.0000 -0.3702
- 1.0 1 c c c c= -2.2408 0.0000 -5.4870
- 2.0 3 c c c c=1 -2.2408 0.0000 -5.4870
- 2.0 3 c c c c=2 -2.2408 0.0000 -5.4870
- 1.0 1 c= c c h -5.0113 0.0000 0.5895
- 2.0 3 c=1 c c h -5.0113 0.0000 0.5895
- 2.0 3 c=2 c c h -5.0113 0.0000 0.5895
- 1.0 1 h c c= c 1.8427 0.0000 -0.2743
- 2.0 3 h c c=1 c 1.8427 0.0000 -0.2743
- 2.0 3 h c c=2 c 1.8427 0.0000 -0.2743
- 1.0 1 c c c= c 0.5332 0.0000 -3.2287
- 2.0 3 c c c=1 c 0.5332 0.0000 -3.2287
- 2.0 3 c c c=2 c 0.5332 0.0000 -3.2287
- 1.0 1 c= c c= c= -1.6681 0.0000 -0.9939
- 2.0 3 c= c c=1 c= -1.6681 0.0000 -0.9939
- 2.0 3 c= c c=2 c= -1.6681 0.0000 -0.9939
- 2.0 3 c= c c= c=1 -1.6681 0.0000 -0.9939
- 2.0 3 c= c c=1 c=1 -1.6681 0.0000 -0.9939
- 2.0 3 c= c c=2 c=1 -1.6681 0.0000 -0.9939
- 2.0 3 c= c c= c=2 -1.6681 0.0000 -0.9939
- 2.0 3 c= c c=1 c=2 -1.6681 0.0000 -0.9939
- 2.0 3 c= c c=2 c=2 -1.6681 0.0000 -0.9939
- 2.0 3 c=1 c c= c= -1.6681 0.0000 -0.9939
- 2.0 3 c=1 c c=1 c= -1.6681 0.0000 -0.9939
- 2.0 3 c=1 c c=2 c= -1.6681 0.0000 -0.9939
- 2.0 3 c=1 c c= c=1 -1.6681 0.0000 -0.9939
- 2.0 3 c=1 c c=1 c=1 -1.6681 0.0000 -0.9939
- 2.0 3 c=1 c c=2 c=1 -1.6681 0.0000 -0.9939
- 2.0 3 c=1 c c= c=2 -1.6681 0.0000 -0.9939
- 2.0 3 c=1 c c=1 c=2 -1.6681 0.0000 -0.9939
- 2.0 3 c=1 c c=2 c=2 -1.6681 0.0000 -0.9939
- 2.0 3 c=2 c c= c= -1.6681 0.0000 -0.9939
- 2.0 3 c=2 c c=1 c= -1.6681 0.0000 -0.9939
- 2.0 3 c=2 c c=2 c= -1.6681 0.0000 -0.9939
- 2.0 3 c=2 c c= c=1 -1.6681 0.0000 -0.9939
- 2.0 3 c=2 c c=1 c=1 -1.6681 0.0000 -0.9939
- 2.0 3 c=2 c c=2 c=1 -1.6681 0.0000 -0.9939
- 2.0 3 c=2 c c= c=2 -1.6681 0.0000 -0.9939
- 2.0 3 c=2 c c=1 c=2 -1.6681 0.0000 -0.9939
- 2.0 3 c=2 c c=2 c=2 -1.6681 0.0000 -0.9939
- 1.0 1 c= c c= h 2.9454 0.0000 -0.2084
- 2.0 3 c= c c=1 h 2.9454 0.0000 -0.2084
- 2.0 3 c= c c=2 h 2.9454 0.0000 -0.2084
- 2.0 3 c=1 c c= h 2.9454 0.0000 -0.2084
- 2.0 3 c=1 c c=1 h 2.9454 0.0000 -0.2084
- 2.0 3 c=1 c c=2 h 2.9454 0.0000 -0.2084
- 2.0 3 c=2 c c= h 2.9454 0.0000 -0.2084
- 2.0 3 c=2 c c=1 h 2.9454 0.0000 -0.2084
- 2.0 3 c=2 c c=2 h 2.9454 0.0000 -0.2084
- 1.0 1 c= c c c= -0.3546 0.0000 0.0483
- 2.0 3 c=1 c c c= -0.3546 0.0000 0.0483
- 2.0 3 c=2 c c c= -0.3546 0.0000 0.0483
- 2.0 3 c=1 c c c=1 -0.3546 0.0000 0.0483
- 2.0 3 c=2 c c c=2 -0.3546 0.0000 0.0483
- 2.0 3 c=1 c c c=2 -0.3546 0.0000 0.0483
- 1.0 1 h c o c -6.8007 -4.6546 -1.4101
- 1.0 1 c c o c -5.9288 -2.7007 -0.3175
- 1.0 1 h c c o -16.7975 -1.2296 -0.2750
- 1.0 1 c c c o -21.8842 -7.6764 -0.6868
- 1.0 1 o c c o -17.2585 -3.6157 -0.8364
- 1.0 1 h c o h* 0.0000 0.9241 -0.5889
- 1.0 1 c c o h* 1.2472 0.0000 0.7485
- 1.0 1 h c na c -6.4529 -6.8122 -1.1632
- 1.0 1 h c na h* -3.4611 1.6996 -0.6007
- 1.0 1 c c na h* -2.2208 0.5479 -0.3527
- 1.0 1 c c na c -8.0036 -7.7321 -3.0640
- 1.0 1 h c c na -10.4959 -0.7647 -0.0545
- 1.0 1 c c c na -15.4174 -7.3055 -1.0749
- 1.0 1 na c c na -3.3497 1.0143 -3.0062
- 1.0 1 c c s h 0.5020 -1.0204 -0.9177
- 1.0 1 h c s h -0.3729 0.5373 -0.7035
- 1.0 1 s c c s 1.7001 -3.3479 -0.8067
- 1.0 1 h c c s -5.7537 -2.0104 0.2813
- 1.0 1 c c s c -2.5172 -2.0107 -2.8547
- 1.0 1 h c s c -0.6955 -2.9427 -1.2372
- 1.0 1 c s s c -0.2540 -4.3405 -0.5273
- 1.0 1 c c s s -0.3126 -0.7601 -0.9170
- 1.0 1 h c s s -0.2656 -2.0225 -0.6959
- 1.0 1 s c s c 1.0855 -2.3500 0.7030
- 1.0 1 c c c s -4.2593 -5.6468 -3.3835
- 1.0 1 c s s h -0.3517 -5.2531 -0.0775
- 1.0 1 h s s h -0.7575 -5.2517 -0.6380
- 1.0 1 s c s h 0.4519 -0.5196 0.2959
- 1.0 4 c c c c* -11.4432 -4.0489 -1.6027
- 1.0 4 c* c c h -10.0179 -2.8145 0.1665
- 1.0 4 c c c* h -21.9419 -7.2083 -2.8155
- 1.0 4 c c c* o' -24.0688 11.6419 -2.4192
- 1.0 4 h c c* h -15.5201 -4.9674 0.8183
- 1.0 4 h c c* o' -17.9965 9.9861 1.0989
- 1.0 4 c c c* c -23.1690 -7.7081 -2.7448
- 1.0 4 h c c* c -16.9266 -6.1382 0.9282
- 1.0 4 c* c c c* -1.9504 -1.9061 1.9001
- 1.0 4 h c c* o -13.7686 -2.5959 1.1934
- 1.0 4 o' c* o h* 5.2742 3.3850 -7.9263
- 1.0 4 c c* o h* 2.1452 0.5482 -2.3693
- 1.0 4 o c c* o' -5.3484 7.4360 -6.7454
- 1.0 4 o' c* o c 0.4552 7.3091 0.2842
- 1.0 4 h c o c* 7.7147 4.2557 -1.0118
- 1.0 4 c c* o c 1.3445 3.5515 -4.9202
- 1.0 4 c c c* o -17.3280 -5.7900 -3.2114
- 1.0 4 c c o c* 9.9416 2.6421 2.2333
- 1.0 4 h c* o c 0.1687 3.5065 -2.0722
- 1.0 4 c* c o c* 0.2579 3.9647 2.0421
- 1.0 4 o c c* h -0.5846 2.8755 3.8323
- 1.0 4 h c* o h* -1.8538 2.5766 -0.6194
- 1.0 4 c* c c o -13.0271 -8.7622 -5.6084
- 1.0 1 o' c' n c -8.8301 14.3079 -1.7716
- 1.0 1 o' c' n h* -0.9084 6.1447 -0.4852
- 1.0 1 c c' n c -9.2512 3.4093 -2.8365
- 1.0 1 c c' n h* -0.5298 4.7356 -1.0637
- 1.0 1 h c c' o' 0.2359 0.9139 0.9594
- 1.0 1 h c c' n 0.2296 -0.4149 0.8003
- 1.0 1 c' c n c' -4.7439 -5.1049 -5.4294
- 1.0 1 c c n c' -3.9501 -0.4002 -0.6798
- 1.0 1 h c n c' -0.6899 -2.2646 1.1579
- 1.0 1 c' c n h* -1.4517 4.0426 -0.5276
- 1.0 1 c c n h* -3.5406 -3.3866 0.0352
- 1.0 1 h c n h* -1.1752 2.8058 0.8083
- 1.0 1 n c c' o' -4.5035 4.8982 0.4274
- 1.0 1 n c c' n -4.3657 -2.2332 -5.4979
- 1.0 1 c c c' o' 0.3388 -0.1096 0.1219
- 1.0 1 c c c' n -2.0061 -1.5432 1.9095
- 1.0 1 h c c n -4.1028 -0.5941 -0.0470
- 1.0 1 c' c c h -3.5039 1.2458 -0.7610
- 1.0 1 h c' n c -11.7253 3.2050 -3.0119
- 1.0 1 h c' n h* -0.9656 5.2038 -2.3087
- 1.0 1 c c c n -4.2324 -3.3023 -1.3244
- 1.0 1 c c c c' -1.5945 0.2267 -0.6911
- 1.0 1 c c n c -4.7070 -1.0555 -2.9844
- 1.0 1 h c n c -2.2930 0.3254 0.9658
- 1.0 1 c' c c c' 1.4759 0.5852 -0.1863
- 1.0 1 c' c c n -1.2216 -4.0706 -3.3973
- 1.0 1 c' c n c 1.2610 -3.5631 -3.0902
- 1.0 1 n c' n h* -1.2443 -4.4363 2.2089
- 1.0 1 o' c' n c' -0.1118 -1.1990 0.6784
- 1.0 1 h c' n c' -0.4825 -0.0591 -0.8262
- 1.0 1 cp cp cp cp 27.5989 -2.3120 0.0000
- 1.0 1 cp cp cp h 0.0000 -1.1521 0.0000
- 1.0 1 h cp cp h 0.0000 4.8228 0.0000
- 1.0 1 cp cp np cp 0.0000 6.8193 0.0000
- 1.0 1 h cp np cp 0.0000 5.5902 0.0000
- 1.0 1 cp cp cp np 0.0000 11.1878 0.0000
- 1.0 1 h cp cp np 0.0000 8.6527 0.0000
- 1.0 1 np cp np cp 0.0000 3.5336 0.0000
- 1.0 1 np cp cp np 0.0000 1.2134 0.0000
- 1.0 1 cp np np cp 0.0000 13.3902 0.0000
- 1.0 1 cp cp np np 0.0000 6.2778 0.0000
- 1.0 1 h cp np np 0.0000 6.1422 0.0000
- 1.0 1 cp cp nh h* 0.0000 4.9809 0.0000
- 1.1 1 cp cp nh hi 0.0000 4.9809 0.0000
- 1.0 1 h cp nh h* 0.0000 4.1961 0.0000
- 1.1 1 h cp nh hi 0.0000 4.1961 0.0000
- 1.0 1 cp cp nh cp -16.9541 6.1871 0.0000
- 1.0 1 h cp nh cp 0.0000 1.1896 0.0000
- 1.0 1 cp cp cp nh 26.8015 0.9613 0.0000
- 1.0 1 h cp cp nh 0.0000 6.3385 0.0000
- 1.0 1 np cp nh cp 0.0000 21.5895 0.0000
- 1.0 1 np cp nh h* 0.0000 0.1319 0.0000
- 1.1 1 np cp nh hi 0.0000 0.1319 0.0000
- 1.0 1 nh cp np cp 0.0000 27.4546 0.0000
- 1.0 1 nh cp cp np 0.0000 12.7701 0.0000
- 1.0 1 cp nh np cp 0.0000 3.9201 0.0000
- 1.0 1 h* nh np cp 0.0000 10.0181 0.0000
- 1.1 1 hi nh np cp 0.0000 10.0181 0.0000
- 1.0 1 cp cp nh np 0.0000 4.1700 0.0000
- 1.0 1 h cp nh np 0.0000 -1.5328 0.0000
- 1.0 1 cp cp np nh 0.0000 40.5311 0.0000
- 1.0 1 h cp np nh 0.0000 16.9791 0.0000
- 1.0 1 cp cp op cp 0.0000 42.2966 0.0000
- 1.0 1 h cp op cp 0.0000 3.1100 0.0000
- 1.0 1 cp cp cp op 0.0000 26.4272 0.0000
- 1.0 1 h cp cp op 0.0000 5.2006 0.0000
- 1.0 1 np cp op cp 0.0000 32.4564 0.0000
- 1.0 1 op cp np cp 0.0000 32.9586 0.0000
- 1.0 1 np cp cp op 0.0000 -0.4207 0.0000
- 1.0 1 op cp np np 0.0000 16.6039 0.0000
- 1.0 1 cp cp sp cp 0.0000 46.3218 0.0000
- 1.0 1 h cp sp cp 0.0000 1.5349 0.0000
- 1.0 1 cp cp cp sp 0.0000 13.4627 0.0000
- 1.0 1 h cp cp sp 0.0000 8.4859 0.0000
- 1.0 1 np cp sp cp 0.0000 54.8848 0.0000
- 1.0 1 sp cp np cp 0.0000 -0.0974 0.0000
- 1.0 1 np cp cp sp 0.0000 -10.5789 0.0000
- 1.0 1 sp cp np np 0.0000 -13.8045 0.0000
- 1.0 1 nh cp nh cp 0.0000 29.4327 0.0000
- 1.0 1 nh cp nh h* 0.0000 2.6467 0.0000
- 1.1 1 nh cp nh hi 0.0000 2.6467 0.0000
- 1.0 1 nh cp cp nh 0.0000 36.5009 0.0000
- 1.0 1 cp cp cp o 0.0000 4.8255 0.0000
- 1.0 1 h cp cp o 0.0000 5.5432 0.0000
- 1.0 1 cp cp o h* 1.1580 3.2697 3.5132
- 1.0 1 c cp cp cp 0.0000 9.1792 0.0000
- 1.0 1 c cp cp h 0.0000 3.9421 0.0000
- 1.0 1 h c cp cp -5.5679 1.4083 0.3010
- 1.0 1 cp cp cp nn 0.0000 -0.5693 0.0000
- 1.0 1 h cp cp nn 0.0000 2.2883 0.0000
- 1.0 1 cp cp nn h* 0.0000 3.2085 0.0000
- 1.0 1 nn cp np cp 0.0000 1.2696 0.0000
- 1.0 1 np cp nn h* 0.0000 3.3310 0.0000
- 1.0 1 c c n+ h+ -0.5922 -1.2262 0.4264
- 1.0 1 h c n+ h+ -0.6980 0.8910 -0.1895
- 1.0 1 c c c n+ -8.4467 -6.1110 -2.7141
- 1.0 1 h c c n+ -9.8826 -3.7138 -0.1022
- 1.0 1 h c n+ c 0.7630 2.6303 -2.5974
- 1.0 1 c c n+ c 6.2579 -5.0818 6.0511
- 1.0 1 h c c- o- -5.7009 0.7758 -0.4090
- 1.0 1 c c c c- -15.9260 -5.9318 -2.5361
- 1.0 1 c- c c h -13.6420 -0.8843 0.2118
- 1.0 1 c c c- o- 0.6798 0.9388 -1.8478
- 1.0 1 nr c+ nr h* 1.5296 4.9027 1.1466
- 1.0 1 h c c nr -3.5152 -2.2975 -1.2765
- 1.0 1 c c nr c+ -1.4041 0.0273 3.4079
- 1.0 1 c c nr h* -2.3795 2.5294 -0.7295
- 1.0 1 h c nr c+ 5.1711 0.3481 -1.7808
- 1.0 1 h c nr h* -0.4138 -2.8616 0.0071
- 1.0 1 nr c+ nr c -0.1366 8.6368 -3.9926
- 1.1 1 n= cr nr h* 1.5296 4.9027 1.1466
- 2.0 3 n=1 cr nr h* 1.5296 4.9027 1.1466
- 2.0 3 n=2 cr nr h* 1.5296 4.9027 1.1466
- 1.1 1 h c c n= -3.5152 -2.2975 -1.2765
- 2.0 3 h c c n=1 -3.5152 -2.2975 -1.2765
- 2.0 3 h c c n=2 -3.5152 -2.2975 -1.2765
- 1.1 1 c c n= cr -1.4041 0.0273 3.4079
- 2.0 3 c c n=1 cr -1.4041 0.0273 3.4079
- 2.0 3 c c n=2 cr -1.4041 0.0273 3.4079
- 1.1 1 c c c n= 0.0000 0.0000 0.0000
- 2.0 3 c c c n=1 0.0000 0.0000 0.0000
- 2.0 3 c c c n=2 0.0000 0.0000 0.0000
- 1.1 1 h c n= c= 5.1711 0.3481 -1.7808
- 2.0 3 h c n=1 c= 5.1711 0.3481 -1.7808
- 2.0 3 h c n=2 c= 5.1711 0.3481 -1.7808
- 1.1 1 nr cr n= c -0.1366 8.6368 -3.9926
- 2.0 3 nr cr n=1 c -0.1366 8.6368 -3.9926
- 2.0 3 nr cr n=2 c -0.1366 8.6368 -3.9926
- 1.3 1 c' c n+ h+ 0.00000 0.0000 0.0000
- 1.3 4 c* c n+ h+ 0.00000 0.0000 0.0000
- 1.3 1 n+ c c' o' 0.00000 0.0000 0.0000
- 1.3 1 n c c o 0.00000 0.0000 0.0000
- 1.3 1 cp c c n 0.00000 0.0000 0.0000
- 1.3 1 cp c c h 0.00000 0.0000 0.0000
- 1.3 1 c' c c cp 0.00000 0.0000 0.0000
- 1.3 1 c c cp cp 0.00000 0.0000 0.0000
- 1.3 1 c c cp np 0.00000 0.0000 0.0000
- 1.3 1 h c cp np 0.00000 0.0000 0.0000
- 1.3 1 c cp cp nh 0.00000 0.0000 0.0000
- 1.3 1 c cp np cp 0.00000 0.0000 0.0000
- 1.3 1 c- c n c' 0.00000 0.0000 0.0000
- 1.3 1 c- c n h* 0.00000 0.0000 0.0000
- 1.3 1 n c c- o- 0.00000 0.0000 0.0000
- 1.3 1 c- c c cp 0.00000 0.0000 0.0000
- 1.3 1 n+ c c' n 0.00000 0.0000 0.0000
- 1.3 1 c' c c c- 0.00000 0.0000 0.0000
- 1.3 1 s c c n 0.00000 0.0000 0.0000
- 1.3 1 c' c c s 0.00000 0.0000 0.0000
- 1.3 1 c- c c n 0.00000 0.0000 0.0000
- 1.3 1 c' c c o 0.00000 0.0000 0.0000
- 1.3 4 c* c c n 0.00000 0.0000 0.0000
- 1.3 4 c* c c c' 0.00000 0.0000 0.0000
-
-
-#angle-torsion_3 cff91
-
-> E = (Theta - Theta0) *
-> { F(1) * cos(phi) + F(2) * cos(2 * phi) + F(3) * cos(3 * phi) }
-
-! LEFT RIGHT
-! ------------------------------- -------------------------------
-!Ver Ref I J K L F(1) F(2) F(3) F(1) F(2) F(3)
-!---- --- ---- ---- ---- ---- ------- ------- ------- ------- ------- -------
- 1.0 1 h c c h -0.8085 0.5569 -0.2466
- 1.0 1 c c c h -0.2454 0.0000 -0.1136 0.3113 0.4516 -0.1988
- 1.0 1 c c c c 0.3886 -0.3139 0.1389
- 1.0 1 c c= c= c -4.3970 2.5810 0.0000
- 2.0 3 c c= c=1 c -4.3970 2.5810 0.0000 -4.3970 2.5810 0.0000
- 2.0 3 c c= c=2 c -4.3970 2.5810 0.0000 -4.3970 2.5810 0.0000
- 1.0 1 c c= c= h -5.4082 1.4731 0.0000 -1.5176 3.7112 0.0000
- 2.0 3 c c= c=1 h -5.4082 1.4731 0.0000 -1.5176 3.7112 0.0000
- 2.0 3 c c= c=2 h -5.4082 1.4731 0.0000 -1.5176 3.7112 0.0000
- 2.0 3 c c=1 c= h -5.4082 1.4731 0.0000 -1.5176 3.7112 0.0000
- 2.0 3 c c=1 c=1 h -5.4082 1.4731 0.0000 -1.5176 3.7112 0.0000
- 2.0 3 c c=1 c=2 h -5.4082 1.4731 0.0000 -1.5176 3.7112 0.0000
- 2.0 3 c c=2 c= h -5.4082 1.4731 0.0000 -1.5176 3.7112 0.0000
- 2.0 3 c c=2 c=1 h -5.4082 1.4731 0.0000 -1.5176 3.7112 0.0000
- 2.0 3 c c=2 c=2 h -5.4082 1.4731 0.0000 -1.5176 3.7112 0.0000
- 1.0 1 h c= c= h -1.8911 3.2540 0.0000
- 2.0 3 h c= c=1 h -1.8911 3.2540 0.0000 -1.8911 3.2540 0.0000
- 2.0 3 h c= c=2 h -1.8911 3.2540 0.0000 -1.8911 3.2540 0.0000
- 1.0 1 c c c= c= -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000
- 2.0 3 c c c=1 c= -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000
- 2.0 3 c c c=2 c= -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000
- 2.0 3 c c c= c=1 -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000
- 2.0 3 c c c=1 c=1 -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000
- 2.0 3 c c c=2 c=1 -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000
- 2.0 3 c c c= c=2 -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000
- 2.0 3 c c c=1 c=2 -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000
- 2.0 3 c c c=2 c=2 -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000
- 1.0 1 h c c= c= 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000
- 2.0 3 h c c=1 c= 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000
- 2.0 3 h c c=2 c= 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000
- 2.0 3 h c c= c=1 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000
- 2.0 3 h c c=1 c=1 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000
- 2.0 3 h c c=2 c=1 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000
- 2.0 3 h c c= c=2 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000
- 2.0 3 h c c=1 c=2 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000
- 2.0 3 h c c=2 c=2 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000
- 1.0 1 c c c= h 0.5311 0.0000 0.0000 -0.9172 0.0000 0.0000
- 2.0 3 c c c=1 h 0.5311 0.0000 0.0000 -0.9172 0.0000 0.0000
- 2.0 3 c c c=2 h 0.5311 0.0000 0.0000 -0.9172 0.0000 0.0000
- 1.0 1 h c c= h 1.9061 0.0000 0.0000 -0.0677 0.0000 0.0000
- 2.0 3 h c c=1 h 1.9061 0.0000 0.0000 -0.0677 0.0000 0.0000
- 2.0 3 h c c=2 h 1.9061 0.0000 0.0000 -0.0677 0.0000 0.0000
- 1.0 1 c c c c= 2.4027 0.0000 0.0000 1.1559 0.0000 -1.2900
- 2.0 3 c c c c=1 2.4027 0.0000 0.0000 1.1559 0.0000 -1.2900
- 2.0 3 c c c c=2 2.4027 0.0000 0.0000 1.1559 0.0000 -1.2900
- 1.0 1 c= c c h 0.6083 0.0000 0.0000 -0.8714 0.0000 0.0000
- 2.0 3 c=1 c c h 0.6083 0.0000 0.0000 -0.8714 0.0000 0.0000
- 2.0 3 c=2 c c h 0.6083 0.0000 0.0000 -0.8714 0.0000 0.0000
- 1.0 1 h c c= c 0.9753 0.0000 0.0000 0.7525 0.0000 0.0000
- 2.0 3 h c c=1 c 0.9753 0.0000 0.0000 0.7525 0.0000 0.0000
- 2.0 3 h c c=2 c 0.9753 0.0000 0.0000 0.7525 0.0000 0.0000
- 1.0 1 c c c= c 2.0729 0.0000 0.0000 -1.9373 0.0000 0.0000
- 2.0 3 c c c=1 c 2.0729 0.0000 0.0000 -1.9373 0.0000 0.0000
- 2.0 3 c c c=2 c 2.0729 0.0000 0.0000 -1.9373 0.0000 0.0000
- 1.0 1 c= c c= c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
- 2.0 3 c= c c=1 c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
- 2.0 3 c= c c=2 c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
- 2.0 3 c= c c= c=1 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
- 2.0 3 c= c c=1 c=1 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
- 2.0 3 c= c c=2 c=1 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
- 2.0 3 c= c c= c=2 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
- 2.0 3 c= c c=1 c=2 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
- 2.0 3 c= c c=2 c=2 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
- 2.0 3 c=1 c c= c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
- 2.0 3 c=1 c c=1 c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
- 2.0 3 c=1 c c=2 c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
- 2.0 3 c=1 c c= c=1 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
- 2.0 3 c=1 c c=1 c=1 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
- 2.0 3 c=1 c c=2 c=1 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
- 2.0 3 c=1 c c= c=2 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
- 2.0 3 c=1 c c=1 c=2 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
- 2.0 3 c=1 c c=2 c=2 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
- 2.0 3 c=2 c c= c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
- 2.0 3 c=2 c c=1 c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
- 2.0 3 c=2 c c=2 c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
- 2.0 3 c=2 c c= c=1 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
- 2.0 3 c=2 c c=1 c=1 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
- 2.0 3 c=2 c c=2 c=1 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
- 2.0 3 c=2 c c= c=2 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
- 2.0 3 c=2 c c=1 c=2 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
- 2.0 3 c=2 c c=2 c=2 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
- 1.0 1 c= c c= h 4.0231 0.0000 0.0000 0.1654 0.0000 0.0000
- 2.0 3 c= c c=1 h 4.0231 0.0000 0.0000 0.1654 0.0000 0.0000
- 2.0 3 c= c c=2 h 4.0231 0.0000 0.0000 0.1654 0.0000 0.0000
- 2.0 3 c=1 c c= h 4.0231 0.0000 0.0000 0.1654 0.0000 0.0000
- 2.0 3 c=1 c c=1 h 4.0231 0.0000 0.0000 0.1654 0.0000 0.0000
- 2.0 3 c=1 c c=2 h 4.0231 0.0000 0.0000 0.1654 0.0000 0.0000
- 2.0 3 c=2 c c= h 4.0231 0.0000 0.0000 0.1654 0.0000 0.0000
- 2.0 3 c=2 c c=1 h 4.0231 0.0000 0.0000 0.1654 0.0000 0.0000
- 2.0 3 c=2 c c=2 h 4.0231 0.0000 0.0000 0.1654 0.0000 0.0000
- 1.0 1 c= c c c= -0.4053 0.0000 0.4300
- 2.0 3 c=1 c c c= -0.4053 0.0000 0.4300 -0.4053 0.0000 0.4300
- 2.0 3 c=2 c c c= -0.4053 0.0000 0.4300 -0.4053 0.0000 0.4300
- 2.0 3 c=1 c c c=1 -0.4053 0.0000 0.4300
- 2.0 3 c=2 c c c=2 -0.4053 0.0000 0.4300
- 2.0 3 c=1 c c c=2 -0.4053 0.0000 0.4300 -0.4053 0.0000 0.4300
- 1.0 1 h c o c -1.8234 1.6393 0.5144 -0.7777 0.4340 -0.6653
- 1.0 1 c c o c -2.7466 1.4877 -0.8955 0.5676 0.9450 0.0703
- 1.0 1 h c c o 2.3668 2.4920 -1.0122 -0.1892 0.4918 0.7273
- 1.0 1 c c c o 0.5623 -0.3041 -0.4015 0.9672 -0.7566 -1.2331
- 1.0 1 o c c o 0.5511 0.9737 -0.6673
- 1.0 1 h c o h* -3.4060 1.6396 0.0737 0.0000 -0.2810 -0.5944
- 1.0 1 c c o h* -3.5903 2.5225 0.4888 0.8726 -0.3577 0.3888
- 1.0 1 h c na c -2.6321 0.9353 -0.8398 -1.3582 0.1465 -0.5729
- 1.0 1 h c na h* -3.9582 2.0063 0.3213 -0.4294 -0.4442 -0.6141
- 1.0 1 c c na h* -3.3430 4.4558 -0.0346 0.2873 -0.8072 -0.0960
- 1.0 1 c c na c -2.7883 1.5193 1.4796 1.2031 1.3645 -0.7071
- 1.0 1 h c c na 0.5111 1.6328 -1.0155 -1.1075 0.2820 0.8318
- 1.0 1 c c c na -1.9225 -1.3450 0.2210 2.0125 0.9440 -2.7612
- 1.0 1 na c c na 1.3673 0.4528 -2.7700
- 1.0 1 c c s h -0.6045 3.8941 0.8885 1.0193 -0.6016 0.2097
- 1.0 1 h c s h -2.2533 2.6948 -0.1723 1.4340 -0.1915 -0.2611
- 1.0 1 s c c s -5.0565 -0.6355 0.6015
- 1.0 1 h c c s -2.0382 0.2102 -0.9023 0.3322 -0.0519 -0.3553
- 1.0 1 c c s c 5.1289 2.0927 -2.4004 -4.5489 0.0886 0.6237
- 1.0 1 h c s c 0.5962 3.3479 0.2265 -1.0888 -0.2000 -0.0909
- 1.0 1 c s s c -5.9573 3.1622 -1.3506
- 1.0 1 c c s s -0.8964 3.3999 -0.2082 -5.9560 6.3297 -4.2261
- 1.0 1 h c s s -3.5098 2.3035 -0.5033 -0.2723 0.8581 -0.4014
- 1.0 1 s c s c -0.8600 0.8600 0.8600 -6.9151 -2.3017 1.1372
- 1.0 1 c c c s -2.0927 -0.1498 -1.7848 1.1179 0.3638 0.9423
- 1.0 1 c s s h -2.6305 6.8180 -0.0319 -1.4706 3.8645 0.0227
- 1.0 1 h s s h -2.7059 3.6628 -0.2319
- 1.0 1 s c s h -0.8600 1.2900 1.2900 2.3096 -1.2955 -0.1262
- 1.0 4 c c c c* -0.7456 -0.9583 0.8454 -2.5845 -1.2743 1.7141
- 1.0 4 c* c c h -1.6930 -0.6252 -0.2148 0.0492 0.7162 -0.2277
- 1.0 4 c c c* h 10.6088 -1.1324 -0.0338 1.1057 0.2554 -0.3863
- 1.0 4 c c c* o' 11.5375 -0.4216 -0.0784 0.6781 1.4473 -0.1388
- 1.0 4 h c c* h 12.6652 -1.0089 -0.0067 -0.5230 0.4954 -0.0989
- 1.0 4 h c c* o' 14.4728 0.3339 0.0800 -2.0667 0.9622 -0.2932
- 1.0 4 c c c* c 11.8711 0.4675 -0.9932 3.3047 1.6116 0.6520
- 1.0 4 h c c* c 13.8143 0.1133 0.1601 1.8624 0.6555 0.1809
- 1.0 4 c* c c c* -1.2721 1.3999 2.1186
- 1.0 4 h c c* o 13.2959 0.8005 -0.0071 -0.0241 1.4427 0.1212
- 1.0 4 o' c* o h* -4.2614 -2.1352 -1.7658 -0.4555 0.2043 -1.0606
- 1.0 4 c c* o h* -1.5224 -1.2931 -0.1378 2.2044 0.2483 -1.9797
- 1.0 4 o c c* o' 1.1337 -1.1729 1.3341 0.9678 -0.1998 -0.3288
- 1.0 4 o' c* o c 5.9732 2.7261 1.9052 2.3573 1.0059 -0.0327
- 1.0 4 h c o c* -0.4990 2.8061 -0.0401 -0.3142 -0.8699 0.0971
- 1.0 4 c c* o c 0.9701 -2.5169 1.7195 0.8831 -0.8203 0.2405
- 1.0 4 c c c* o 10.6972 2.7324 -1.1886 5.2514 1.9751 0.1040
- 1.0 4 c c o c* -0.4620 1.4492 -0.6765 -0.0890 -0.9159 0.7229
- 1.0 4 h c* o c 3.4954 -3.1904 0.4900 -0.2532 0.4695 0.8187
- 1.0 4 c* c o c* -0.3879 0.1303 0.0515 0.6985 -0.4001 -0.4257
- 1.0 4 o c c* h -0.1859 0.8282 -0.3060 0.4929 -0.3498 -0.2581
- 1.0 4 h c* o h* -0.8264 -1.1986 -1.0607 0.0916 0.8164 -1.3148
- 1.0 4 c* c c o -1.5208 -0.2517 -1.4935 0.1954 2.8739 0.2244
- 1.0 1 o' c' n c 4.4466 4.0317 1.7129 7.4427 2.1505 -0.2206
- 1.0 1 o' c' n h* -2.6238 0.3606 0.5474 2.3848 0.7030 0.1399
- 1.0 1 c c' n c 4.2133 2.9302 3.2903 5.9160 1.7856 0.4052
- 1.0 1 c c' n h* -2.2134 1.2909 0.9726 1.9306 0.2105 0.0557
- 1.0 1 h c c' o' 9.1299 -0.4847 0.3582 -1.4946 0.7308 -0.2083
- 1.0 1 h c c' n 7.0950 0.0075 0.6910 2.0013 0.5068 0.8406
- 1.0 1 c' c n c' 4.7811 1.8407 1.2990 -2.4085 0.8761 -1.1066
- 1.0 1 c c n c' -0.7555 0.0564 1.2177 -1.5230 1.1296 0.7167
- 1.0 1 h c n c' -1.5157 2.0781 0.5364 0.0372 -0.3418 -0.0775
- 1.0 1 c' c n h* -3.6735 2.0320 0.3780 0.0619 -0.3167 -1.4636
- 1.0 1 c c n h* -2.8967 2.7084 -0.0375 -0.5807 0.2041 -0.1384
- 1.0 1 h c n h* -3.7022 1.3876 0.2393 -0.3868 0.2041 0.0445
- 1.0 1 n c c' o' -1.8188 -2.8142 2.3527 0.9836 3.7792 5.5095
- 1.0 1 n c c' n -0.8197 -0.8239 2.4591 -0.0446 0.6377 -6.3639
- 1.0 1 c c c' o' 0.0885 -1.3703 -0.5452 0.6750 0.5965 0.6725
- 1.0 1 c c c' n 2.1802 -0.0335 -1.3816 2.1221 0.5032 -0.0767
- 1.0 1 h c c n -1.2469 1.6933 -1.2081 -1.9820 0.2325 -0.3928
- 1.0 1 c' c c h -0.7466 -0.9448 -0.6321 0.0162 1.4211 -1.4092
- 1.0 1 h c' n c 0.1359 3.1321 0.2142 6.1827 -0.3528 -0.2149
- 1.0 1 h c' n h* -2.1825 2.0443 -0.1457 2.2206 0.5706 -0.0180
- 1.0 1 c c c n -0.5501 -1.6982 0.2485 0.2039 0.1602 -0.7946
- 1.0 1 c c c c' -0.2607 0.3203 -0.2283 0.0515 -0.0674 -0.0474
- 1.0 1 c c n c -0.2874 1.7740 0.2737 1.2928 2.0632 -0.1540
- 1.0 1 h c n c -1.7530 1.2998 0.5059 0.3543 -0.3981 -0.1951
- 1.0 1 c' c c c' 3.4514 1.2507 -0.0448
- 1.0 1 c' c c n -1.3514 -2.3795 -0.2640 -1.5812 -0.8296 -1.6076
- 1.0 1 c' c n c 3.4989 -3.5786 -2.2092 -0.4487 2.5120 2.5692
- 1.0 1 n c' n h* -2.6748 1.5760 0.0730 0.4592 -0.4613 0.3508
- 1.0 1 o' c' n c' -1.5747 2.3997 -0.2851 -0.3038 -0.0548 -0.3188
- 1.0 1 h c' n c' -2.5789 2.4858 1.0054 1.6253 -1.2644 0.5926
- 1.0 1 cp cp cp cp 1.9767 1.0239 0.0000
- 1.0 1 cp cp cp h 0.0000 2.5014 0.0000 0.0000 2.7147 0.0000
- 1.0 1 h cp cp h 0.0000 2.4501 0.0000
- 1.0 1 cp cp np cp 0.0000 2.9321 0.0000 0.0000 4.1497 0.0000
- 1.0 1 h cp np cp 0.0000 2.8755 0.0000 0.0000 -0.7484 0.0000
- 1.0 1 cp cp cp np 0.0000 8.5235 0.0000 0.0000 6.9465 0.0000
- 1.0 1 h cp cp np 0.0000 2.6369 0.0000 0.0000 0.9126 0.0000
- 1.0 1 np cp np cp 0.0000 4.3346 0.0000 0.0000 5.6896 0.0000
- 1.0 1 np cp cp np 0.0000 16.0967 0.0000
- 1.0 1 cp np np cp 0.0000 8.9855 0.0000
- 1.0 1 cp cp np np 0.0000 11.9786 0.0000 0.0000 11.7559 0.0000
- 1.0 1 h cp np np 0.0000 3.8763 0.0000 0.0000 0.6485 0.0000
- 1.0 1 cp cp nh h* 0.0000 2.3151 0.0000 0.0000 1.0530 0.0000
- 1.0 1 h cp nh h* 0.0000 -0.4946 0.0000 0.0000 1.6589 0.0000
- 1.0 1 cp cp nh cp 25.2371 4.8848 0.0000 1.0949 6.1583 0.0000
- 1.0 1 h cp nh cp 0.0000 1.2580 0.0000 0.0000 0.8392 0.0000
- 1.0 1 cp cp cp nh -9.9278 -5.3449 0.0000 -7.0296 -6.3611 0.0000
- 1.0 1 h cp cp nh 0.0000 3.8936 0.0000 0.0000 2.6686 0.0000
- 1.0 1 np cp nh cp 0.0000 23.4288 0.0000 0.0000 38.8606 0.0000
- 1.0 1 np cp nh h* 0.0000 -0.2659 0.0000 0.0000 0.1553 0.0000
- 1.0 1 nh cp np cp 0.0000 6.1188 0.0000 0.0000 2.0666 0.0000
- 1.0 1 nh cp cp np 0.0000 12.8485 0.0000 0.0000 7.4493 0.0000
- 1.0 1 cp nh np cp 0.0000 32.3549 0.0000 0.0000 27.2556 0.0000
- 1.0 1 h* nh np cp 0.0000 4.3989 0.0000 0.0000 0.5462 0.0000
- 1.0 1 cp cp nh np 0.0000 28.9149 0.0000 0.0000 7.0823 0.0000
- 1.0 1 h cp nh np 0.0000 2.2090 0.0000 0.0000 -1.1106 0.0000
- 1.0 1 cp cp np nh 0.0000 0.5148 0.0000 0.0000 12.1184 0.0000
- 1.0 1 h cp np nh 0.0000 6.9505 0.0000 0.0000 -1.8868 0.0000
- 1.0 1 cp cp op cp 0.0000 35.3158 0.0000 0.0000 38.1416 0.0000
- 1.0 1 h cp op cp 0.0000 -2.4175 0.0000 0.0000 4.2906 0.0000
- 1.0 1 cp cp cp op 0.0000 15.0720 0.0000 0.0000 22.8370 0.0000
- 1.0 1 h cp cp op 0.0000 3.1723 0.0000 0.0000 -1.6882 0.0000
- 1.0 1 np cp op cp 0.0000 45.0848 0.0000 0.0000 43.8973 0.0000
- 1.0 1 op cp np cp 0.0000 11.8323 0.0000 0.0000 8.4649 0.0000
- 1.0 1 np cp cp op 0.0000 0.9449 0.0000 0.0000 12.6989 0.0000
- 1.0 1 op cp np np 0.0000 7.3738 0.0000 0.0000 5.0348 0.0000
- 1.0 1 cp cp sp cp 0.0000 49.2187 0.0000 0.0000 45.7531 0.0000
- 1.0 1 h cp sp cp 0.0000 1.9309 0.0000 0.0000 6.2778 0.0000
- 1.0 1 cp cp cp sp 0.0000 2.2824 0.0000 0.0000 4.7164 0.0000
- 1.0 1 h cp cp sp 0.0000 3.2082 0.0000 0.0000 2.4807 0.0000
- 1.0 1 np cp sp cp 0.0000 69.7354 0.0000 0.0000 59.0299 0.0000
- 1.0 1 sp cp np cp 0.0000 22.0468 0.0000 0.0000 6.6427 0.0000
- 1.0 1 np cp cp sp 0.0000 2.3897 0.0000 0.0000 4.2033 0.0000
- 1.0 1 sp cp np np 0.0000 23.0599 0.0000 0.0000 3.3755 0.0000
- 1.0 1 nh cp nh cp 0.0000 28.8815 0.0000 0.0000 28.8729 0.0000
- 1.0 1 nh cp nh h* 0.0000 1.2639 0.0000 0.0000 3.5635 0.0000
- 1.0 1 nh cp cp nh 0.0000 23.0437 0.0000
- 1.0 1 cp cp cp o 0.0000 10.0155 0.0000 0.0000 1.7404 0.0000
- 1.0 1 h cp cp o 0.0000 1.8729 0.0000 0.0000 2.5706 0.0000
- 1.0 1 cp cp o h* -5.1360 -1.0122 0.0000 4.6852 0.0230 -0.5980
- 1.0 1 c cp cp cp 0.0000 -4.4683 0.0000 0.0000 3.8987 0.0000
- 1.0 1 c cp cp h 0.0000 -0.1242 0.0000 0.0000 3.4601 0.0000
- 1.0 1 h c cp cp 4.6266 0.1632 0.0461 0.2251 0.6548 0.1237
- 1.0 1 cp cp cp nn 0.0000 9.0901 0.0000 0.0000 -6.0882 0.0000
- 1.0 1 h cp cp nn 0.0000 2.9813 0.0000 0.0000 0.2787 0.0000
- 1.0 1 cp cp nn h* 0.0000 1.2616 0.0000 0.0000 0.7744 0.0000
- 1.0 1 nn cp np cp 0.0000 5.6896 0.0000 0.0000 1.4949 0.0000
- 1.0 1 np cp nn h* 0.0000 -1.7963 0.0000 0.0000 1.5019 0.0000
- 1.0 1 c c n+ h+ -3.5237 -0.3880 -0.4954 -2.1025 -0.9363 0.4381
- 1.0 1 h c n+ h+ -2.4112 -0.4658 -0.0738 -1.7705 -0.8407 -0.2881
- 1.0 1 c c c n+ -0.9595 0.7467 -1.9504 -0.1098 -0.2380 0.1934
- 1.0 1 h c c n+ -3.4109 0.6476 -0.9584 -2.8694 1.6172 -1.4627
- 1.0 1 h c n+ c -0.0839 1.5477 -0.2284 1.6840 0.4087 0.4293
- 1.0 1 c c n+ c -1.2877 4.8056 1.1481 -3.7682 2.7464 -1.6272
- 1.0 1 h c c- o- 12.0720 0.2388 -0.0426 -4.2825 1.1254 -0.1481
- 1.0 1 c c c c- 16.6010 0.1267 3.1777 -0.7732 2.4204 -1.5184
- 1.0 1 c- c c h 1.6575 -0.4577 0.3610 3.9318 2.2235 0.3670
- 1.0 1 c c c- o- 13.2220 1.3271 -0.3941 2.9333 2.2593 -0.5573
- 1.0 1 nr c+ nr h* -1.9886 2.4637 -0.3427 1.9914 1.1009 0.0573
- 1.0 1 h c c nr -2.0979 1.8611 -1.6888 -0.1216 1.8930 -0.5667
- 1.0 1 c c nr c+ -3.6726 1.1461 -1.0045 -1.3328 3.4229 0.0281
- 1.0 1 c c nr h* -2.5229 2.8479 2.0585 -3.6916 4.0605 -1.5440
- 1.0 1 h c nr c+ -2.6999 -0.3540 -0.8903 -1.2402 -0.1664 -1.6410
- 1.0 1 h c nr h* -1.8945 1.2211 -0.7455 0.1095 0.0654 0.1086
- 1.0 1 nr c+ nr c 4.4676 3.8223 -1.9571 1.8816 1.1008 0.5286
- 1.1 1 n= cr nr h* -1.9886 2.4637 -0.3427 1.9914 1.1009 0.0573
- 2.0 3 n=1 cr nr h* -1.9886 2.4637 -0.3427 1.9914 1.1009 0.0573
- 2.0 3 n=2 cr nr h* -1.9886 2.4637 -0.3427 1.9914 1.1009 0.0573
- 1.1 1 h c c n= -2.0979 1.8611 -1.6888 -0.1216 1.8930 -0.5667
- 2.0 3 h c c n=1 -2.0979 1.8611 -1.6888 -0.1216 1.8930 -0.5667
- 2.0 3 h c c n=2 -2.0979 1.8611 -1.6888 -0.1216 1.8930 -0.5667
- 1.1 1 c c n= cr -3.6726 1.1461 -1.0045 -1.3328 3.4229 0.0281
- 2.0 3 c c n=1 cr -3.6726 1.1461 -1.0045 -1.3328 3.4229 0.0281
- 2.0 3 c c n=2 cr -3.6726 1.1461 -1.0045 -1.3328 3.4229 0.0281
- 1.1 1 c c c n= -2.0979 1.8611 -1.6888 -0.1216 1.8930 -0.5667
- 2.0 3 c c c n=1 -2.0979 1.8611 -1.6888 -0.1216 1.8930 -0.5667
- 2.0 3 c c c n=2 -2.0979 1.8611 -1.6888 -0.1216 1.8930 -0.5667
- 1.1 1 h c n= cr -2.6999 -0.3540 -0.8903 -1.2402 -0.1664 -1.6410
- 2.0 3 h c n=1 cr -2.6999 -0.3540 -0.8903 -1.2402 -0.1664 -1.6410
- 2.0 3 h c n=2 cr -2.6999 -0.3540 -0.8903 -1.2402 -0.1664 -1.6410
- 1.1 1 nr cr n= c 4.4676 3.8223 -1.9571 1.8816 1.1008 0.5286
- 2.0 3 nr cr n=1 c 4.4676 3.8223 -1.9571 1.8816 1.1008 0.5286
- 2.0 3 nr cr n=2 c 4.4676 3.8223 -1.9571 1.8816 1.1008 0.5286
- 1.3 1 c' c n+ h+ 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.3 4 c* c n+ h+ 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.3 1 n+ c c' o' 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.3 1 n c c o 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.3 1 cp c c n 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.3 1 cp c c h 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.3 1 c' c c cp 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.3 1 c c cp cp 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.3 1 c c cp np 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.3 1 h c cp np 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.3 1 c cp cp nh 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.3 1 c cp np cp 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.3 1 c- c n c' 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.3 1 c- c n h* 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.3 1 n c c- o- 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.3 1 c- c c cp 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.3 1 n+ c c' n 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.3 1 c' c c c- 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.3 1 s c c n 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.3 1 c' c c s 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.3 1 c- c c n 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.3 1 c' c c o 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.3 4 c* c c n 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.3 4 c* c c c' 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
-
-
-#torsion-torsion_1 cff91
-
-> E = F * cos(phi) * cos(phi') }
-
-!Ver Ref I J K L M F
-!---- --- ---- ---- ---- ---- ---- --------
-
-#wilson_out_of_plane cff91
-
-> E = K * (Chi - Chi0)^2
-
-!Ver Ref I J K L K Chi0
-!---- --- ---- ---- ---- ---- ------- ----
- 1.0 1 c c= c= h 2.0765 0.0
- 1.0 1 c= c= h h 2.8561 0.0
- 1.0 1 c c= c c= 2.0568 0.0
- 1.0 1 c na c h* 0.0000 0.0
- 1.0 1 c na h* h* 0.0000 0.0
- 1.0 1 c na c c 0.0000 0.0
- 1.0 4 c c* h o' 38.4069 0.0
- 1.0 4 c c* c o' 38.7949 0.0
- 1.0 4 h c* h o' 37.8733 0.0
- 1.0 4 c c* o o' 46.9264 0.0
- 1.0 4 h c* o o' 45.3800 0.0
- 1.0 1 c c' n o' 24.3329 0.0
- 1.0 1 c n c' h* 0.0000 0.0
- 1.0 1 h c' n o' 23.1691 0.0
- 1.0 1 c' n h* h* 0.0000 0.0
- 1.0 1 c n c c' 0.0000 0.0
- 1.0 1 n c' n o' 27.0615 0.0
- 1.0 1 c' n c' h* 0.0000 0.0
- 1.0 1 cp cp cp h 7.6012 0.0
- 1.0 1 cp cp h np 10.4920 0.0
- 1.0 1 h cp np np 14.3802 0.0
- 1.0 1 cp nh cp h* 5.9154 0.0
- 1.0 1 cp cp h nh 7.9682 0.0
- 1.0 1 h cp nh np 8.8464 0.0
- 1.0 1 cp nh h* np 4.9959 0.0
- 1.0 1 cp cp h op 8.1654 0.0
- 1.0 1 h cp np op 10.8102 0.0
- 1.0 1 cp cp h sp 5.5684 0.0
- 1.0 1 h cp np sp 7.3414 0.0
- 1.0 1 h cp nh nh 10.2877 0.0
- 1.0 1 cp cp cp nh 8.3206 0.0
- 1.0 1 cp cp cp cp 7.1794 0.0
- 1.0 1 cp cp cp o 13.0421 0.0
- 1.0 1 c cp cp cp 6.9644 0.0
- 1.0 1 cp cp cp nn 10.7855 0.0
- 1.0 1 cp nn h* h* 0.0000 0.0
- 1.0 1 nn cp np np 15.0921 0.0
- 1.0 1 c c- o- o- 44.1500 0.0
- 1.0 1 h c- o- o- 45.7520 0.0
- 1.0 1 c+ nr h* h* 1.0035 0.0
- 1.0 1 nr c+ nr nr 54.4060 0.0
- 1.0 1 c nr c+ h* 0.3176 0.0
- 1.1 1 cr nr h* h* 1.0035 0.0
- 1.1 1 n= cr nr nr 54.4060 0.0
- 1.1 1 c n= cr h* 0.3176 0.0
- 1.3 1 cp cp c np 10.4920 0.0
-
-
-#angle-angle cff91
-
-> E = K * (Theta - Theta0) * (Theta' - Theta0')
-
-! J' I' K'
-!Ver Ref I J K K
-!---- --- ---- ---- ---- ---- -------
- 1.0 1 h c h h -0.3157
- 1.0 1 h c c h -0.4825
- 1.0 1 c c h h 0.2738
- 1.0 1 c c c h -1.3199
- 1.0 1 c c h c 0.1184
- 1.0 1 c c c c -0.1729
- 1.0 1 c c= c= h 0.0000
- 1.0 1 c= c= c h 0.0000
- 1.0 1 c c= h c= 0.0000
- 1.0 1 c c c= h 0.9747
- 1.0 1 c= c c h -1.4639
- 1.0 1 h c c= h -8.2464
- 1.0 1 c c h c= 4.1941
- 1.0 1 c= c h h -0.1141
- 1.0 1 h c= c= h 0.0000
- 1.0 1 c= c= h h 0.0000
- 1.0 1 c c= c= c 0.0000
- 1.0 1 c c= c c= 0.0000
- 1.0 1 c= c c= h -6.5349
- 1.0 1 c= c h c= 0.4530
- 1.0 1 h c o h 2.1283
- 1.0 1 h c h o 2.4259
- 1.0 1 c c o h 0.1689
- 1.0 1 h c c o 2.5926
- 1.0 1 c c h o 3.9177
- 1.0 1 c c c o -0.8330
- 1.0 1 c c o c -3.5744
- 1.0 1 c na c h* -10.1289
- 1.0 1 c na h* c -1.6152
- 1.0 1 c na c c 0.4261
- 1.0 1 h* na c h* -9.9147
- 1.0 1 c na h* h* -6.1569
- 1.0 1 c c c na 2.1001
- 1.0 1 c c na c 5.9412
- 1.0 1 c c na h -2.5301
- 1.0 1 h c c na 0.5381
- 1.0 1 h c na h -3.5496
- 1.0 1 c c h na 2.4286
- 1.0 1 h c h na 2.4321
- 1.0 1 c c s h -0.0668
- 1.0 1 h c c s -3.0031
- 1.0 1 h c s h -0.0640
- 1.0 1 c c h s 2.7985
- 1.0 1 h c h s 0.5086
- 1.0 1 h c s s -1.3396
- 1.0 1 s c h s 0.4976
- 1.0 1 c c s c -0.8766
- 1.0 1 c c c s -0.2564
- 1.0 4 c c c c* -0.4167
- 1.0 4 c* c c h -4.5020
- 1.0 4 c c c* c -2.2400
- 1.0 4 c c c* h 0.8378
- 1.0 4 c c h c* 1.0992
- 1.0 4 h c* c o' 0.0000
- 1.0 4 c c* h o' 0.0000
- 1.0 4 c c* o' h 0.0000
- 1.0 4 h c c* h -0.3879
- 1.0 4 c* c h h -1.7653
- 1.0 4 c c* c o' 0.0000
- 1.0 4 c c* o' c 0.0000
- 1.0 4 h c* o' h 0.0000
- 1.0 4 h c* h o' 0.0000
- 1.0 4 c c* o' o 0.0000
- 1.0 4 o c* c o' 0.0000
- 1.0 4 c c* o o' 0.0000
- 1.0 4 h c c* o 4.7955
- 1.0 4 c* c o h -2.9540
- 1.0 4 c* c h o -0.4690
- 1.0 4 h c* o' o 0.0000
- 1.0 4 h c* o o' 0.0000
- 1.0 4 o c* h o' 0.0000
- 1.0 1 c c' o' n 0.0000
- 1.0 1 c c' n o' 0.0000
- 1.0 1 n c' c o' 0.0000
- 1.0 1 c n c' h* -1.4745
- 1.0 1 c' n c h* -3.4515
- 1.0 1 c n h* c' -4.1671
- 1.0 1 c c n c' 3.9738
- 1.0 1 c' c n h 3.0270
- 1.0 1 c c c' n 5.6826
- 1.0 1 h c c' n 0.0575
- 1.0 1 c c n h -0.6931
- 1.0 1 c' c c n -0.8489
- 1.0 1 h c c n -3.3697
- 1.0 1 c' c h n -1.6511
- 1.0 1 c c h n -0.8896
- 1.0 1 c c c' h 2.0403
- 1.0 1 c' c c h -1.8202
- 1.0 1 c c h c' 1.0827
- 1.0 1 h c c' h -3.4976
- 1.0 1 c' c h h -3.3867
- 1.0 1 h c n h 2.5621
- 1.0 1 h c h n 4.2659
- 1.0 1 h c' o' n 0.0000
- 1.0 1 h c' n o' 0.0000
- 1.0 1 n c' h o' 0.0000
- 1.0 1 h* n c' h* -5.8763
- 1.0 1 c' n h* h* -2.9106
- 1.0 1 c n c' c 3.7692
- 1.0 1 c n c c' -5.1828
- 1.0 1 c c n c -0.5000
- 1.0 1 c c c n 0.1524
- 1.0 1 n c' n o' 0.0000
- 1.0 1 n c' o' n 0.0000
- 1.0 1 c' n c' h* 0.1551
- 1.0 1 c' n h* c' -1.1643
- 1.0 1 cp cp cp h 0.0000
- 1.0 1 cp cp h cp 0.0000
- 1.0 1 cp cp np h 0.0000
- 1.0 1 h cp cp np 0.0000
- 1.0 1 cp cp h np 0.0000
- 1.0 1 h cp np np 0.0000
- 1.0 1 np cp h np 0.0000
- 1.0 1 cp nh h* cp 0.0000
- 1.0 1 cp nh cp h* 0.0000
- 1.0 1 cp cp nh h 0.0000
- 1.0 1 h cp cp nh 0.0000
- 1.0 1 cp cp h nh 0.0000
- 1.0 1 h cp nh np 0.0000
- 1.0 1 h cp np nh 0.0000
- 1.0 1 nh cp h np 0.0000
- 1.0 1 cp nh np h* 0.0000
- 1.0 1 h* nh cp np 0.0000
- 1.0 1 cp nh h* np 0.0000
- 1.0 1 cp cp op h 0.0000
- 1.0 1 h cp cp op 0.0000
- 1.0 1 cp cp h op 0.0000
- 1.0 1 h cp op np 0.0000
- 1.0 1 h cp np op 0.0000
- 1.0 1 np cp h op 0.0000
- 1.0 1 cp cp sp h 0.0000
- 1.0 1 h cp cp sp 0.0000
- 1.0 1 cp cp h sp 0.0000
- 1.0 1 h cp sp np 0.0000
- 1.0 1 h cp np sp 0.0000
- 1.0 1 np cp h sp 0.0000
- 1.0 1 h cp nh nh 0.0000
- 1.0 1 nh cp h nh 0.0000
- 1.0 1 cp cp cp nh 0.0000
- 1.0 1 cp cp nh cp 0.0000
- 1.0 1 cp cp cp cp 0.0000
- 1.0 1 cp cp cp o 0.0000
- 1.0 1 cp cp o cp 0.0000
- 1.0 1 c cp cp cp 0.0000
- 1.0 1 cp cp c cp 0.0000
- 1.0 1 h c cp h 3.0118
- 1.0 1 cp c h h 2.3794
- 1.0 1 cp cp cp nn 0.0000
- 1.0 1 cp cp nn cp 0.0000
- 1.0 1 h* nn cp h* -10.3104
- 1.0 1 cp nn h* h* -7.6640
- 1.0 1 nn cp np np 0.0000
- 1.0 1 np cp nn np 0.0000
- 1.0 1 h+ n+ h+ h+ -1.9852
- 1.0 1 h+ n+ c h+ -3.6257
- 1.0 1 c n+ h+ h+ -2.0310
- 1.0 1 c c n+ h 7.0292
- 1.0 1 h c c n+ 6.0274
- 1.0 1 h c n+ h 7.3365
- 1.0 1 c c h n+ 4.2440
- 1.0 1 h c h n+ 3.5475
- 1.0 1 c c n+ c -4.2781
- 1.0 1 c c c n+ -6.4251
- 1.0 1 c n+ c h+ -1.9692
- 1.0 1 c n+ h+ c -3.8350
- 1.0 1 c n+ c c -1.5155
- 1.0 1 c- c h h 2.7254
- 1.0 1 h c c- h -1.8086
- 1.0 1 o- c- c o- 0.0000
- 1.0 1 c c- o- o- 0.0000
- 1.0 1 c- c c h -1.0033
- 1.0 1 c c c- h -0.0414
- 1.0 1 c c h c- 2.4594
- 1.0 1 c c c c- -7.2391
- 1.0 1 c c c- c -13.2630
- 1.0 1 h c- o- o- 0.0000
- 1.0 1 o- c- h o- 0.0000
- 1.0 1 h* nr c+ h* 0.0000
- 1.0 1 c+ nr h* h* 0.0000
- 1.0 1 nr c+ nr nr 0.0000
- 1.1 1 h* nr cr h* 0.0000
- 1.1 1 cr nr h* h* 0.0000
- 1.1 1 n= cr nr nr 0.0000
- 1.1 1 nr cr n= nr 0.0000
- 1.0 1 h c c nr 1.0909
- 1.0 1 c c nr h -1.3055
- 1.0 1 c c h nr 2.7533
- 1.0 1 h c nr h -2.9474
- 1.0 1 h c h nr 1.7680
- 1.0 1 c+ nr c h* 0.0000
- 1.0 1 c nr c+ h* 0.0000
- 1.0 1 c nr h* c+ 0.0000
- 1.1 1 h c c n= 1.0909
- 1.1 1 c c n= h -1.3055
- 1.1 1 c c h n= 2.7533
- 1.1 1 h c n= h -2.9474
- 1.1 1 h c h n= 1.7680
- 1.3 1 c' c n+ h 3.0270
- 1.3 1 c' c h n+ -1.6511
- 1.3 1 h c c' n+ 0.0575
- 1.3 1 cp c c h -1.8202
- 1.3 1 c c h cp 1.0827
- 1.3 1 c c cp h 2.0403
- 1.3 1 np cp c cp 0.0000
- 1.3 1 c cp cp np 0.0000
- 1.3 1 c cp np cp 0.0000
- 1.3 1 c- c n h 3.0270
- 1.3 1 c- c h n -1.6511
- 1.3 1 c c n c- 3.9738
- 1.3 1 h c c- n 0.0575
- 1.3 1 c c c- n 5.6826
- 1.3 1 c- c c n -0.8489
- 1.3 1 c c n+ c' 3.9738
- 1.3 1 c' c c n+ -0.8489
- 1.3 1 c c c' n+ 5.6826
-
-#bond-bond_1_3 cff91
-
-> E = K(b,b') * (R - R0) * (R' - R0')
-
-!Ver Ref I J I' J' K
-!---- --- ---- ---- ---- ---- -------
- 1.0 1 cp cp cp cp -73.6169
- 1.0 1 cp cp cp h -6.2741
- 1.0 1 h cp cp h -1.7077
- 1.0 1 cp cp np cp -114.6133
- 1.0 1 h cp np cp 0.7474
- 1.0 1 cp cp cp np -114.6133
- 1.0 1 h cp cp np 0.7474
- 1.0 1 np cp np cp -133.9418
- 1.0 1 np cp cp np -133.9418
- 1.0 1 cp np np cp -133.9418
- 1.0 1 cp cp np np -149.4151
- 1.0 1 h cp np np -3.4334
- 1.0 1 cp cp nh h* -23.4360
- 1.1 1 cp cp nh hi -23.4360
- 1.0 1 h cp nh h* -1.9118
- 1.1 1 h cp nh hi -1.9118
- 1.0 1 cp cp nh cp -40.3954
- 1.0 1 h cp nh cp -6.2449
- 1.0 1 cp cp cp nh -40.3954
- 1.0 1 h cp cp nh -6.2449
- 1.0 1 np cp nh cp -54.0505
- 1.0 1 np cp nh h* -33.0647
- 1.1 1 np cp nh hi -33.0647
- 1.0 1 nh cp np cp -54.0505
- 1.0 1 nh cp cp np -54.0505
- 1.0 1 cp nh np cp -54.0505
- 1.0 1 h* nh np cp -33.0647
- 1.1 1 hi nh np cp -33.0647
- 1.0 1 cp cp nh np -66.7435
- 1.0 1 h cp nh np -1.3024
- 1.0 1 cp cp np nh -66.7435
- 1.0 1 h cp np nh -1.3024
- 1.0 1 cp cp op cp -73.8410
- 1.0 1 h cp op cp -1.7133
- 1.0 1 cp cp cp op -73.8410
- 1.0 1 h cp cp op -1.7133
- 1.0 1 np cp op cp -114.6594
- 1.0 1 op cp np cp -114.6594
- 1.0 1 np cp cp op -114.6594
- 1.0 1 op cp np np -101.5242
- 1.0 1 cp cp sp cp -54.3603
- 1.0 1 h cp sp cp 0.5491
- 1.0 1 cp cp cp sp -54.3603
- 1.0 1 h cp cp sp 0.5491
- 1.0 1 np cp sp cp -87.1462
- 1.0 1 sp cp np cp -87.1462
- 1.0 1 np cp cp sp -87.1462
- 1.0 1 sp cp np np -89.5542
- 1.0 1 nh cp nh cp -71.6221
- 1.0 1 nh cp nh h* -16.8062
- 1.1 1 nh cp nh hi -16.8062
- 1.0 1 nh cp cp nh -71.6221
- 1.0 1 cp cp cp o -2.2436
- 1.0 1 h cp cp o 2.0517
- 1.0 1 cp cp o h* 1.1590
- 1.0 1 c cp cp cp 2.5085
- 1.0 1 c cp cp h 0.8743
- 1.0 1 h c cp cp -3.4826
- 1.0 1 cp cp cp nn -9.7999
- 1.0 1 h cp cp nn -1.0746
- 1.0 1 cp cp nn h* 4.2366
- 1.0 1 nn cp np cp 6.4383
- 1.0 1 np cp nn h* -5.1852
-
-
-
-
-#quadratic_bond cff91_auto
-
-> E = K2 * (R - R0)^2
-
-!Ver Ref I J R0 K2
-!---- --- ---- ---- ------- --------
- 2.0 2 c3m_ c3m_ 1.5100 322.7158
- 2.0 2 c3m_ c4m_ 1.5260 322.7158
- 2.0 2 c3m_ c_ 1.5260 322.7158
- 2.0 2 c3m_ c'_ 1.5200 283.0924
- 2.0 2 c3m_ cp_ 1.5100 283.0924
- 2.0 2 c3m_ c=_ 1.5000 322.8000
- 2.0 3 c3m_ c=_1 1.5000 322.8000
- 2.0 3 c3m_ c=_2 1.5000 322.8000
- 2.0 3 c3m_ c=_3 1.5000 322.8000
- 2.0 2 c3m_ ct_ 1.4000 340.0000
- 2.0 6 c3m_ ct2_ 1.4000 340.0000
- 2.0 2 c3m_ na_ 1.4700 356.5988
- 2.0 2 c3m_ n3m_ 1.4850 356.5988
- 2.0 2 c3m_ n4m_ 1.4700 356.5988
- 2.0 2 c3m_ n_ 1.4600 377.5752
- 2.0 2 c3m_ np_ 1.4750 336.8000
- 2.0 2 c3m_ n=_ 1.4750 336.8000
- 2.0 3 c3m_ n=_1 1.4750 336.8000
- 2.0 3 c3m_ n=_2 1.4750 336.8000
- 2.0 3 c3m_ n=_3 1.4750 336.8000
- 2.0 2 c3m_ n+_ 1.4620 270.8836
- 2.0 2 c3m_ o_ 1.4250 273.2000
- 2.0 2 c3m_ o'_ 1.3800 318.9484
- 2.0 2 c3m_ o3e_ 1.4340 273.2000
- 2.0 2 c3m_ o4e_ 1.4250 273.2000
- 2.0 2 c3m_ op_ 1.3800 346.5484
- 2.0 2 c3m_ s_ 1.8000 228.0000
- 2.0 2 c3m_ sp_ 1.7700 242.5324
- 2.0 2 c3m_ s'_ 1.7700 257.3324
- 2.0 2 c3m_ s3e_ 1.8000 228.0000
- 2.0 2 c3m_ s4e_ 1.8000 228.0000
- 2.0 2 c3m_ h_ 1.1050 340.6175
- 2.0 2 c3m_ p_ 1.7500 249.1344
- 2.0 2 c3m_ f_ 1.3630 496.0000
- 2.0 2 c3m_ cl_ 1.7610 314.0000
- 2.0 2 c3m_ br_ 1.9200 223.6000
- 2.0 2 c3m_ si_ 1.8090 238.0000
- 2.0 2 c3m_ i_ 2.1200 200.0000
- 2.0 2 c4m_ c4m_ 1.5520 322.7158
- 2.0 2 c4m_ c_ 1.5260 322.7158
- 2.0 2 c4m_ c'_ 1.5200 283.0924
- 2.0 2 c4m_ cp_ 1.5100 283.0924
- 2.0 2 c4m_ c=_ 1.5000 322.8000
- 2.0 3 c4m_ c=_1 1.5000 322.8000
- 2.0 3 c4m_ c=_2 1.5000 322.8000
- 2.0 3 c4m_ c=_3 1.5000 322.8000
- 2.0 2 c4m_ ct_ 1.4000 340.0000
- 2.0 6 c4m_ ct2_ 1.4000 340.0000
- 2.0 2 c4m_ na_ 1.4700 356.5988
- 2.0 2 c4m_ n3m_ 1.4700 356.5988
- 2.0 2 c4m_ n4m_ 1.4670 356.5988
- 2.0 2 c4m_ n_ 1.4600 377.5752
- 2.0 2 c4m_ np_ 1.4750 336.8000
- 2.0 2 c4m_ n=_ 1.4750 336.8000
- 2.0 3 c4m_ n=_1 1.4750 336.8000
- 2.0 3 c4m_ n=_2 1.4750 336.8000
- 2.0 3 c4m_ n=_3 1.4750 336.8000
- 2.0 2 c4m_ n+_ 1.4620 270.8836
- 2.0 2 c4m_ o_ 1.4250 273.2000
- 2.0 2 c4m_ o'_ 1.3800 318.9484
- 2.0 2 c4m_ o3e_ 1.4250 273.2000
- 2.0 2 c4m_ o4e_ 1.4462 273.2000
- 2.0 2 c4m_ op_ 1.3800 346.5484
- 2.0 2 c4m_ s_ 1.8000 228.0000
- 2.0 2 c4m_ sp_ 1.7700 242.5324
- 2.0 2 c4m_ s'_ 1.7700 257.3324
- 2.0 2 c4m_ s3e_ 1.8000 228.0000
- 2.0 2 c4m_ s4e_ 1.8470 228.0000
- 2.0 2 c4m_ h_ 1.1050 340.6175
- 2.0 2 c4m_ p_ 1.7500 249.1344
- 2.0 2 c4m_ f_ 1.3630 496.0000
- 2.0 2 c4m_ cl_ 1.7610 314.0000
- 2.0 2 c4m_ br_ 1.9200 223.6000
- 2.0 2 c4m_ si_ 1.8090 238.0000
- 2.0 2 c4m_ i_ 2.1200 200.0000
- 2.0 2 c_ n3m_ 1.4700 356.5988
- 2.0 2 c_ n4m_ 1.4700 356.5988
- 2.0 2 c'_ n3m_ 1.4460 272.0000
- 2.0 2 c'_ n4m_ 1.4000 332.0000
- 2.0 2 c'_ s3e_ 1.7700 175.0035
- 2.0 2 c'_ s4e_ 1.7700 175.0035
- 2.0 2 cp_ n3m_ 1.4200 280.0000
- 2.0 2 cp_ n4m_ 1.4200 280.0000
- 2.0 2 cp_ s3e 1.7300 228.0000
- 2.0 2 cp_ s4e 1.7300 228.0000
- 2.0 2 c=_ n3m_ 1.4370 273.7168
- 2.0 2 c=_ n4m_ 1.4370 273.7168
- 2.0 3 c=_1 n3m_ 1.4370 273.7168
- 2.0 3 c=_1 n4m_ 1.4370 273.7168
- 2.0 3 c=_2 n3m_ 1.4370 273.7168
- 2.0 3 c=_2 n4m_ 1.4370 273.7168
- 2.0 3 c=_3 n3m_ 1.4370 273.7168
- 2.0 3 c=_3 n4m_ 1.4370 273.7168
- 2.0 2 c=_ s3e_ 1.7750 254.9440
- 2.0 2 c=_ s4e_ 1.7750 254.9440
- 2.0 3 c=_1 s3e_ 1.7750 254.9440
- 2.0 3 c=_1 s4e_ 1.7750 254.9440
- 2.0 3 c=_2 s3e_ 1.7750 254.9440
- 2.0 3 c=_2 s4e_ 1.7750 254.9440
- 2.0 3 c=_3 s3e_ 1.7750 254.9440
- 2.0 3 c=_3 s4e_ 1.7750 254.9440
- 2.0 2 ct_ n3m_ 1.3820 286.8096
- 2.0 6 ct2_ n3m_ 1.3820 286.8096
- 2.0 2 ct_ n4m_ 1.3820 286.8096
- 2.0 6 ct2_ n4m_ 1.3820 286.8096
- 2.0 2 ct_ s3e_ 1.7200 271.4328
- 2.0 6 ct2_ s3e_ 1.7200 271.4328
- 2.0 2 ct_ s4e_ 1.7200 271.4328
- 2.0 6 ct2_ s4e_ 1.7200 271.4328
- 2.0 2 na_ n3m_ 1.3940 220.8000
- 2.0 2 na_ n4m_ 1.3940 220.8000
- 2.0 2 na_ s3e_ 1.7320 206.9404
- 2.0 2 na_ s4e_ 1.7320 206.9404
- 2.0 2 n3m_ n3m_ 1.3940 220.8000
- 2.0 2 n3m_ n4m_ 1.3940 220.8000
- 2.0 2 n3m_ n_ 1.3670 221.6968
- 2.0 2 n3m_ np_ 1.3670 274.4968
- 2.0 2 n3m_ n=_ 1.3670 274.4968
- 2.0 3 n3m_ n=_1 1.3670 274.4968
- 2.0 3 n3m_ n=_2 1.3670 274.4968
- 2.0 3 n3m_ n=_3 1.3670 274.4968
- 2.0 2 n3m_ n+_ 1.3940 211.1592
- 2.0 2 n3m_ o_ 1.3250 301.3500
- 2.0 2 n3m_ op_ 1.3120 274.1760
- 2.0 2 n3m_ o'_ 1.3120 246.5760
- 2.0 2 n3m_ s_ 1.7320 206.9404
- 2.0 2 n3m_ sp_ 1.7020 190.9752
- 2.0 2 n3m_ s'_ 1.7020 205.7752
- 2.0 2 n3m_ s3e_ 1.7320 206.9404
- 2.0 2 n3m_ s4e_ 1.7320 206.9404
- 2.0 2 n3m_ p_ 1.6820 210.5400
- 2.0 2 n3m_ h_ 1.0260 457.4592
- 2.0 2 n3m_ f_ 1.3520 200.9852
- 2.0 2 n3m_ cl_ 1.6890 226.4260
- 2.0 2 n3m_ br_ 1.8370 203.8340
- 2.0 2 n3m_ i_ 2.0230 184.0104
- 2.0 2 n3m_ si_ 1.7920 204.4236
- 2.0 2 n4m_ n4m_ 1.3940 220.8000
- 2.0 2 n4m_ n_ 1.3670 221.6968
- 2.0 2 n4m_ np_ 1.3670 274.4968
- 2.0 2 n4m_ n=_ 1.3670 274.4968
- 2.0 3 n4m_ n=_1 1.3670 274.4968
- 2.0 3 n4m_ n=_2 1.3670 274.4968
- 2.0 3 n4m_ n=_3 1.3670 274.4968
- 2.0 2 n4m_ n+_ 1.3940 211.1592
- 2.0 2 n4m_ o_ 1.3250 301.3500
- 2.0 2 n4m_ op_ 1.3120 274.1760
- 2.0 2 n4m_ o'_ 1.3120 246.5760
- 2.0 2 n4m_ s_ 1.7320 206.9404
- 2.0 2 n4m_ sp_ 1.7020 190.9752
- 2.0 2 n4m_ s'_ 1.7020 205.7752
- 2.0 2 n4m_ s3e_ 1.7320 206.9404
- 2.0 2 n4m_ s4e_ 1.7320 206.9404
- 2.0 2 n4m_ p_ 1.6820 210.5400
- 2.0 2 n4m_ h_ 1.0260 457.4592
- 2.0 2 n4m_ f_ 1.3520 200.9852
- 2.0 2 n4m_ cl_ 1.6890 226.4260
- 2.0 2 n4m_ br_ 1.8370 203.8340
- 2.0 2 n4m_ i_ 2.0230 184.0104
- 2.0 2 n4m_ si_ 1.7920 204.4236
- 2.0 2 n_ s3e_ 1.7050 210.6208
- 2.0 2 n_ s4e_ 1.7050 210.6208
- 2.0 2 np_ s3e_ 1.7050 263.4208
- 2.0 2 np_ s4e_ 1.7050 263.4208
- 2.0 2 n=_ s3e_ 1.7050 263.4208
- 2.0 2 n=_ s4e_ 1.7050 263.4208
- 2.0 3 n=_1 s3e_ 1.7050 263.4208
- 2.0 3 n=_1 s4e_ 1.7050 263.4208
- 2.0 3 n=_2 s3e_ 1.7050 263.4208
- 2.0 3 n=_2 s4e_ 1.7050 263.4208
- 2.0 3 n=_3 s3e_ 1.7050 263.4208
- 2.0 3 n=_3 s4e_ 1.7050 263.4208
- 2.0 2 o_ s3e_ 1.6930 288.0848
- 2.0 2 o_ s4e_ 1.6930 288.0848
- 2.0 2 op_ s3e_ 1.6800 266.7748
- 2.0 2 op_ s4e_ 1.6800 266.7748
- 2.0 2 o'_ s3e_ 1.6500 239.5744
- 2.0 2 o'_ s4e_ 1.6500 239.5744
- 2.0 2 s_ s3e_ 2.1000 160.0000
- 2.0 2 s_ s4e_ 2.1000 160.0000
- 2.0 2 sp_ s3e_ 2.0400 175.1260
- 2.0 2 sp_ s4e_ 2.0400 175.1260
- 2.0 2 s'_ s3e_ 2.0400 189.9260
- 2.0 2 s'_ s4e_ 2.0400 189.9260
- 2.0 2 s3e_ s3e_ 2.0000 180.0000
- 2.0 2 s3e_ s4e_ 2.0000 180.0000
- 2.0 2 s3e_ p_ 2.0200 186.8792
- 2.0 2 s3e_ h_ 1.3300 274.1288
- 2.0 2 s3e_ f_ 1.6900 204.8184
- 2.0 2 s3e_ cl_ 2.0270 212.0812
- 2.0 2 s3e_ br_ 2.1750 187.8836
- 2.0 2 s3e_ i_ 2.3610 167.7624
- 2.0 2 s3e_ si_ 2.1300 177.2928
- 2.0 2 s4e_ s4e_ 2.0000 180.0000
- 2.0 2 s4e_ p_ 2.0200 186.8792
- 2.0 2 s4e_ h_ 1.3300 274.1288
- 2.0 2 s4e_ f_ 1.6900 204.8184
- 2.0 2 s4e_ cl_ 2.0270 212.0812
- 2.0 2 s4e_ br_ 2.1750 187.8836
- 2.0 2 s4e_ i_ 2.3610 167.7624
- 2.0 2 s4e_ si_ 2.1300 177.2928
- 2.0 2 c_ c_ 1.5260 322.7158
- 2.0 2 c_ c'_ 1.5200 283.0924
- 2.0 2 c_ cp_ 1.5100 283.0924
- 2.0 2 c_ c=_ 1.5000 322.8000
- 2.0 3 c_ c=_1 1.5000 322.8000
- 2.0 3 c_ c=_2 1.5000 322.8000
- 2.0 3 c_ c=_3 1.5000 322.8000
- 2.0 2 c_ ct_ 1.4000 340.0000
- 2.0 6 c_ ct2_ 1.4000 340.0000
- 2.0 2 c_ na_ 1.4700 356.5988
- 2.0 2 c_ n_ 1.4600 377.5752
- 2.0 2 c_ np_ 1.4750 336.8000
- 2.0 2 c_ n=_ 1.4750 336.8000
- 2.0 3 c_ n=_1 1.4750 336.8000
- 2.0 3 c_ n=_2 1.4750 336.8000
- 2.0 3 c_ n=_3 1.4750 336.8000
- 2.0 2 c_ n+_ 1.4620 270.8836
- 2.0 2 c_ o_ 1.4250 273.2000
- 2.0 2 c_ op_ 1.3800 346.5484
- 2.0 2 c_ o'_ 1.3800 318.9484
- 2.0 2 c_ s_ 1.8000 228.0000
- 2.0 2 c_ sp_ 1.7700 242.5324
- 2.0 2 c_ s'_ 1.7700 257.3324
- 2.0 2 c_ h_ 1.1050 340.6175
- 2.0 2 c_ p_ 1.7500 249.1344
- 2.0 2 c_ f_ 1.3630 496.0000
- 2.0 2 c_ cl_ 1.7610 314.0000
- 2.0 2 c_ br_ 1.9200 223.6000
- 2.0 2 c_ si_ 1.8090 238.0000
- 2.0 2 c_ i_ 2.1200 200.0000
- 2.0 2 c'_ c'_ 1.5000 266.4000
- 2.0 2 c'_ cp_ 1.5000 284.3316
- 2.0 2 c'_ c=_ 1.5000 322.8000
- 2.0 3 c'_ c=_1 1.5000 322.8000
- 2.0 3 c'_ c=_2 1.5000 322.8000
- 2.0 3 c'_ c=_3 1.5000 322.8000
- 2.0 2 c'_ ct_ 1.4200 311.1492
- 2.0 6 c'_ ct2_ 1.4200 311.1492
- 2.0 2 c'_ n_ 1.3600 388.0000
- 2.0 2 c'_ n=_ 1.4050 296.2996
- 2.0 3 c'_ n=_1 1.4050 296.2996
- 2.0 3 c'_ n=_2 1.4050 296.2996
- 2.0 3 c'_ n=_3 1.4050 296.2996
- 2.0 2 c'_ np_ 1.4050 296.2996
- 2.0 2 c'_ o_ 1.3400 400.0000
- 2.0 2 c'_ o'_ 1.2200 615.3220
- 2.0 2 c'_ o-_ 1.2500 572.8860
- 2.0 2 c'_ op_ 1.3500 294.1008
- 2.0 2 c'_ s_ 1.7700 175.0035
- 2.0 2 c'_ s'_ 1.6110 510.2775
- 2.0 2 c'_ s-_ 1.6800 280.3060
- 2.0 2 c'_ sp_ 1.7400 215.3532
- 2.0 2 c'_ h_ 1.1050 340.6175
- 2.0 2 c'_ p_ 1.7200 241.3820
- 2.0 2 c'_ f_ 1.3900 217.7092
- 2.0 2 c'_ cl_ 1.7270 249.8588
- 2.0 2 c'_ br_ 1.8750 228.2808
- 2.0 2 c'_ si_ 1.8300 239.3552
- 2.0 2 c'_ i_ 2.0610 208.6024
- 2.0 2 cp_ cp_ 1.3900 480.0000
- 2.0 2 cp_ c=_ 1.5000 322.8000
- 2.0 3 cp_ c=_1 1.5000 322.8000
- 2.0 3 cp_ c=_2 1.5000 322.8000
- 2.0 3 cp_ c=_3 1.5000 322.8000
- 2.0 2 cp_ ct_ 1.4000 321.6716
- 2.0 6 cp_ ct2_ 1.4000 321.6716
- 2.0 2 cp_ na_ 1.4120 257.7752
- 2.0 2 cp_ n_ 1.4200 280.0000
- 2.0 2 cp_ n=_ 1.3850 316.0380
- 2.0 3 cp_ n=_1 1.3850 316.0380
- 2.0 3 cp_ n=_2 1.3850 316.0380
- 2.0 3 cp_ n=_3 1.3850 316.0380
- 2.0 2 cp_ np_ 1.3500 440.0000
- 2.0 2 cp_ n+_ 1.4120 251.3344
- 2.0 2 cp_ o_ 1.3700 384.0000
- 2.0 2 cp_ o'_ 1.3300 297.4852
- 2.0 2 cp_ op_ 1.3700 420.0000
- 2.0 2 cp_ s_ 1.7300 228.0000
- 2.0 2 cp_ s'_ 1.7200 239.8024
- 2.0 2 cp_ sp_ 1.7106 320.0000
- 2.0 2 cp_ h_ 1.0800 363.4164
- 2.0 2 cp_ p_ 1.7000 235.0428
- 2.0 2 cp_ f_ 1.3630 496.0000
- 2.0 2 cp_ cl_ 1.7610 314.0000
- 2.0 2 cp_ br_ 1.9200 223.6000
- 2.0 2 cp_ i_ 2.0410 217.4512
- 2.0 2 cp_ si_ 1.8100 225.1676
- 2.0 2 ci_ ci_ 1.3900 280.0000
- 2.0 2 ci_ ni_ 1.3800 320.0000
- 2.0 2 ci_ h_ 1.0800 363.4164
- 2.0 2 c=_ c=_ 1.3300 655.2000
- 2.0 3 c=_3 c=_3 1.3300 655.2000
- 2.0 3 c=_1 c=_3 1.3300 655.2000
- 2.0 3 c=_2 c=_2 1.4100 480.0000
- 2.0 3 c=_1 c=_2 1.4800 320.0000
- 2.0 3 c=_1 c=_1 1.4800 320.0000
- 2.0 3 c=_2 c=_3 1.4800 320.0000
- 2.0 2 c=_ ct_ 1.4250 337.6424
- 2.0 6 c=_ ct2_ 1.3300 655.2000
- 2.0 2 c=_ na_ 1.4370 273.7168
- 2.0 2 c=_ n_ 1.4100 279.0740
- 2.0 3 c=_1 ct_ 1.4250 337.6424
- 2.0 3 c=_1 ct2_ 1.4250 337.6424
- 2.0 3 c=_1 na_ 1.4370 273.7168
- 2.0 3 c=_1 n_ 1.4100 279.0740
- 2.0 3 c=_2 ct_ 1.4250 337.6424
- 2.0 3 c=_2 ct2_ 1.3300 655.2000
- 2.0 3 c=_2 na_ 1.4370 273.7168
- 2.0 3 c=_2 n_ 1.4100 279.0740
- 2.0 3 c=_3 ct_ 1.4250 337.6424
- 2.0 3 c=_3 ct2_ 1.3300 655.2000
- 2.0 3 c=_3 na_ 1.4370 273.7168
- 2.0 3 c=_3 n_ 1.4100 279.0740
- 2.0 2 c=_ n=_ 1.2600 560.0000
- 2.0 3 c=_3 n=_3 1.2600 560.0000
- 2.0 3 c=_1 n=_3 1.2600 560.0000
- 2.0 3 c=_3 n=_1 1.2600 560.0000
- 2.0 3 c=_2 n=_2 1.3430 493.5268
- 2.0 3 c=_1 n=_2 1.4100 331.8740
- 2.0 3 c=_2 n=_1 1.4100 331.8740
- 2.0 3 c=_1 n=_1 1.4100 331.8740
- 2.0 3 c=_3 n=_2 1.4100 331.8740
- 2.0 3 c=_2 n=_3 1.4100 331.8740
- 2.0 2 c=_ np_ 1.4100 331.8740
- 2.0 2 c=_ o_ 1.3680 355.1988
- 2.0 2 c=_ op_ 1.3550 340.5116
- 2.0 2 c=_ o'_ 1.3550 312.9116
- 2.0 2 c=_ h_ 1.0900 361.6000
- 2.0 2 c=_ p_ 1.7250 250.9988
- 2.0 2 c=_ s_ 1.7750 254.9440
- 2.0 2 c=_ sp_ 1.7450 240.9880
- 2.0 2 c=_ s'_ 1.7450 255.7880
- 2.0 2 c=_ f_ 1.3950 285.1320
- 2.0 2 c=_ cl_ 1.7320 278.5132
- 2.0 2 c=_ br_ 1.8800 253.7008
- 2.0 2 c=_ i_ 2.0660 233.4432
- 2.0 2 c=_ si_ 1.8350 241.0424
- 2.0 3 c=_1 np_ 1.4100 331.8740
- 2.0 3 c=_1 o_ 1.3680 355.1988
- 2.0 3 c=_1 op_ 1.3550 340.5116
- 2.0 3 c=_1 o'_ 1.3550 312.9116
- 2.0 3 c=_1 h_ 1.0900 361.6000
- 2.0 3 c=_1 p_ 1.7250 250.9988
- 2.0 3 c=_1 s_ 1.7750 254.9440
- 2.0 3 c=_1 sp_ 1.7450 240.9880
- 2.0 3 c=_1 s'_ 1.7450 255.7880
- 2.0 3 c=_1 f_ 1.3950 285.1320
- 2.0 3 c=_1 cl_ 1.7320 278.5132
- 2.0 3 c=_1 br_ 1.8800 253.7008
- 2.0 3 c=_1 i_ 2.0660 233.4432
- 2.0 3 c=_1 si_ 1.8350 241.0424
- 2.0 3 c=_2 np_ 1.4100 331.8740
- 2.0 3 c=_2 o_ 1.3680 355.1988
- 2.0 3 c=_2 op_ 1.3550 340.5116
- 2.0 3 c=_2 o'_ 1.3550 312.9116
- 2.0 3 c=_2 h_ 1.0900 361.6000
- 2.0 3 c=_2 p_ 1.7250 250.9988
- 2.0 3 c=_2 s_ 1.7750 254.9440
- 2.0 3 c=_2 sp_ 1.7450 240.9880
- 2.0 3 c=_2 s'_ 1.7450 255.7880
- 2.0 3 c=_2 f_ 1.3950 285.1320
- 2.0 3 c=_2 cl_ 1.7320 278.5132
- 2.0 3 c=_2 br_ 1.8800 253.7008
- 2.0 3 c=_2 i_ 2.0660 233.4432
- 2.0 3 c=_2 si_ 1.8350 241.0424
- 2.0 3 c=_3 np_ 1.4100 331.8740
- 2.0 3 c=_3 o_ 1.3680 355.1988
- 2.0 3 c=_3 op_ 1.3550 340.5116
- 2.0 3 c=_3 o'_ 1.3550 312.9116
- 2.0 3 c=_3 h_ 1.0900 361.6000
- 2.0 3 c=_3 p_ 1.7250 250.9988
- 2.0 3 c=_3 s_ 1.7750 254.9440
- 2.0 3 c=_3 sp_ 1.7450 240.9880
- 2.0 3 c=_3 s'_ 1.7450 255.7880
- 2.0 3 c=_3 f_ 1.3950 285.1320
- 2.0 3 c=_3 cl_ 1.7320 278.5132
- 2.0 3 c=_3 br_ 1.8800 253.7008
- 2.0 3 c=_3 i_ 2.0660 233.4432
- 2.0 3 c=_3 si_ 1.8350 241.0424
- 2.0 2 cr_ n=_ 1.2600 560.0000
- 2.0 3 cr_ n=_1 1.2600 560.0000
- 2.0 3 cr_ n=_2 1.2600 560.0000
- 2.0 3 cr_ n=_3 1.2600 560.0000
- 2.0 2 cr_ n_ 1.3200 388.0000
- 2.0 2 ct_ ct_ 1.2040 800.0000
- 2.0 2 ct_ nt_ 1.1580 880.0000
- 2.0 2 ct_ na_ 1.3820 286.8096
- 2.0 2 ct_ n_ 1.3550 289.4448
- 2.0 2 ct_ n=_ 1.3550 342.2448
- 2.0 3 ct_ n=_1 1.3550 342.2448
- 2.0 3 ct_ n=_2 1.3550 342.2448
- 2.0 3 ct_ n=_3 1.3550 342.2448
- 2.0 2 ct_ n+_ 1.3820 278.3768
- 2.0 2 ct_ o_ 1.3130 367.8164
- 2.0 2 ct_ s_ 1.7200 271.4328
- 2.0 2 ct_ op_ 1.3000 346.4680
- 2.0 2 ct_ o'_ 1.3000 318.8680
- 2.0 2 ct_ sp_ 1.6900 256.0344
- 2.0 2 ct_ s'_ 1.6900 270.8344
- 2.0 2 ct_ p_ 1.6700 273.4668
- 2.0 2 ct_ h_ 1.0530 316.9016
- 2.0 2 ct_ f_ 1.3400 278.3932
- 2.0 2 ct_ cl_ 1.6770 292.1952
- 2.0 2 ct_ br_ 1.8250 268.8528
- 2.0 2 ct_ i_ 2.0110 248.9268
- 2.0 2 ct_ si_ 1.7800 267.2964
- 2.0 6 ct2_ ct2_ 1.2040 800.0000
- 2.0 6 ct2_ nt_ 1.1580 880.0000
- 2.0 6 ct2_ na_ 1.3820 286.8096
- 2.0 6 ct2_ n_ 1.3550 289.4448
- 2.0 6 ct2_ n=_ 1.2600 560.0000
- 2.0 6 ct2_ n=_1 1.3550 342.2448
- 2.0 6 ct2_ n=_2 1.2600 560.0000
- 2.0 6 ct2_ n=_3 1.2600 560.0000
- 2.0 6 ct2_ n+_ 1.3820 278.3768
- 2.0 6 ct2_ o_ 1.3130 367.8164
- 2.0 6 ct2_ s_ 1.7200 271.4328
- 2.0 6 ct2_ op_ 1.3000 346.4680
- 2.0 6 ct2_ o'_ 1.1600 615.3220
- 2.0 6 ct2_ sp_ 1.6900 256.0344
- 2.0 6 ct2_ s'_ 1.6000 510.2775
- 2.0 6 ct2_ p_ 1.6700 273.4668
- 2.0 6 ct2_ h_ 1.0530 316.9016
- 2.0 6 ct2_ f_ 1.3400 278.3932
- 2.0 6 ct2_ cl_ 1.6770 292.1952
- 2.0 6 ct2_ br_ 1.8250 268.8528
- 2.0 6 ct2_ i_ 2.0110 248.9268
- 2.0 6 ct2_ si_ 1.7800 267.2964
- 2.0 2 na_ na_ 1.3940 220.8000
- 2.0 2 na_ n_ 1.3670 221.6968
- 2.0 2 na_ np_ 1.3670 274.4968
- 2.0 2 na_ n=_ 1.3670 274.4968
- 2.0 3 na_ n=_1 1.3670 274.4968
- 2.0 3 na_ n=_2 1.3670 274.4968
- 2.0 3 na_ n=_3 1.3670 274.4968
- 2.0 2 na_ n+_ 1.3940 211.1592
- 2.0 2 na_ o_ 1.3250 301.3500
- 2.0 2 na_ s_ 1.7320 206.9404
- 2.0 2 na_ op_ 1.3120 274.1760
- 2.0 2 na_ o'_ 1.3120 246.5760
- 2.0 2 na_ sp_ 1.7020 190.9752
- 2.0 2 na_ s'_ 1.7020 205.7752
- 2.0 2 na_ p_ 1.6820 210.5400
- 2.0 2 na_ h_ 1.0260 457.4592
- 2.0 2 na_ f_ 1.3520 200.9852
- 2.0 2 na_ cl_ 1.6890 226.4260
- 2.0 2 na_ br_ 1.8370 203.8340
- 2.0 2 na_ i_ 2.0230 184.0104
- 2.0 2 na_ si_ 1.7920 204.4236
- 2.0 2 n_ n_ 1.3400 220.0000
- 2.0 2 n_ np_ 1.3400 272.8000
- 2.0 2 n_ n=_ 1.3400 272.8000
- 2.0 3 n_ n=_1 1.3400 272.8000
- 2.0 3 n_ n=_2 1.3400 272.8000
- 2.0 3 n_ n=_3 1.3400 272.8000
- 2.0 2 n_ n+_ 1.3670 210.6360
- 2.0 2 n_ o_ 1.2980 301.2632
- 2.0 2 n_ s_ 1.7050 210.6208
- 2.0 2 n_ op_ 1.2850 267.1080
- 2.0 2 n_ o'_ 1.2850 239.5080
- 2.0 2 n_ sp_ 1.6750 193.4844
- 2.0 2 n_ s'_ 1.6750 208.2844
- 2.0 2 n_ p_ 1.6550 219.9524
- 2.0 2 n_ h_ 1.0260 483.4512
- 2.0 2 n_ f_ 1.3250 189.3856
- 2.0 2 n_ cl_ 1.6620 227.5604
- 2.0 2 n_ br_ 1.8100 206.3980
- 2.0 2 n_ i_ 1.9960 186.6972
- 2.0 2 n_ si_ 1.7650 216.8064
- 2.0 2 np_ np_ 1.3400 408.0000
- 2.0 2 np_ n=_ 1.3400 325.6000
- 2.0 3 np_ n=_1 1.3400 325.6000
- 2.0 3 np_ n=_2 1.3400 325.6000
- 2.0 3 np_ n=_3 1.3400 325.6000
- 2.0 2 np_ n+_ 1.3670 263.4360
- 2.0 2 np_ o_ 1.2980 354.0632
- 2.0 2 np_ o'_ 1.2850 292.3080
- 2.0 2 np_ o-_ 1.2850 319.9080
- 2.0 2 np_ op_ 1.2850 319.9080
- 2.0 2 np_ s_ 1.7050 263.4208
- 2.0 2 np_ s'_ 1.6750 261.0844
- 2.0 2 np_ sp_ 1.6750 246.2844
- 2.0 2 np_ p_ 1.6550 272.7524
- 2.0 2 np_ h_ 1.0260 483.4512
- 2.0 2 np_ f_ 1.3250 242.1856
- 2.0 2 np_ cl_ 1.6620 280.3604
- 2.0 2 np_ br_ 1.8100 259.1980
- 2.0 2 np_ i_ 1.9960 239.4972
- 2.0 2 np_ si_ 1.7650 269.6064
- 2.0 2 n=_ n=_ 1.2100 651.2000
- 2.0 3 n=_3 n=_3 1.2100 651.2000
- 2.0 3 n=_1 n=_3 1.2100 651.2000
- 2.0 3 n=_2 n=_2 1.2760 488.0000
- 2.0 3 n=_1 n=_2 1.3400 325.6000
- 2.0 3 n=_1 n=_1 1.3400 325.6000
- 2.0 2 n=_2 n=_3 1.3400 325.6000
- 2.0 2 n=_ n+_ 1.3670 263.4360
- 2.0 2 n=_ o_ 1.2980 354.0632
- 2.0 3 n=_1 n+_ 1.3670 263.4360
- 2.0 3 n=_1 o_ 1.2980 354.0632
- 2.0 3 n=_2 n+_ 1.3670 263.4360
- 2.0 3 n=_2 o_ 1.2980 354.0632
- 2.0 3 n=_3 n+_ 1.3670 263.4360
- 2.0 3 n=_3 o_ 1.2980 354.0632
- 2.0 2 n=_ o'_ 1.1600 575.8720
- 2.0 3 n=_1 o'_ 1.2850 292.3080
- 2.0 3 n=_2 o'_ 1.2225 434.0900
- 2.0 3 n=_3 o'_ 1.1600 575.8720
- 2.0 2 n=_ o-_ 1.2850 319.9080
- 2.0 3 n=_1 o-_ 1.2850 319.9080
- 2.0 3 n=_2 o-_ 1.2850 319.9080
- 2.0 3 n=_3 o-_ 1.2850 319.9080
- 2.0 2 n=_ op_ 1.2850 319.9080
- 2.0 3 n=_1 op_ 1.2850 319.9080
- 2.0 3 n=_2 op_ 1.2850 319.9080
- 2.0 3 n=_3 op_ 1.2850 319.9080
- 2.0 2 n=_ s_ 1.7050 263.4208
- 2.0 3 n=_1 s_ 1.7050 263.4208
- 2.0 3 n=_2 s_ 1.7050 263.4208
- 2.0 2 n=_3 s_ 1.7050 263.4208
- 2.0 2 n=_ sp_ 1.6750 246.2844
- 2.0 3 n=_1 sp_ 1.6750 246.2844
- 2.0 3 n=_2 sp_ 1.6750 246.2844
- 2.0 2 n=_3 sp_ 1.6750 246.2844
- 2.0 2 n=_ s'_ 1.5900 489.2400
- 2.0 3 n=_1 s'_ 1.6750 261.0844
- 2.0 3 n=_2 s'_ 1.6325 375.1624
- 2.0 3 n=_3 s'_ 1.5900 489.2400
- 2.0 2 n=_ p_ 1.6550 272.7524
- 2.0 2 n=_ h_ 1.0380 551.2061
- 2.0 2 n=_ f_ 1.3250 242.1856
- 2.0 2 n=_ cl_ 1.6620 280.3604
- 2.0 2 n=_ br_ 1.8100 259.1980
- 2.0 2 n=_ i_ 1.9960 239.4972
- 2.0 2 n=_ si_ 1.7650 269.6064
- 2.0 3 n=_1 p_ 1.6550 272.7524
- 2.0 3 n=_1 h_ 1.0380 551.2061
- 2.0 3 n=_1 f_ 1.3250 242.1856
- 2.0 3 n=_1 cl_ 1.6620 280.3604
- 2.0 3 n=_1 br_ 1.8100 259.1980
- 2.0 3 n=_1 i_ 1.9960 239.4972
- 2.0 3 n=_1 si_ 1.7650 269.6064
- 2.0 3 n=_2 p_ 1.6550 272.7524
- 2.0 3 n=_2 h_ 1.0380 551.2061
- 2.0 3 n=_2 f_ 1.3250 242.1856
- 2.0 3 n=_2 cl_ 1.6620 280.3604
- 2.0 3 n=_2 br_ 1.8100 259.1980
- 2.0 3 n=_2 i_ 1.9960 239.4972
- 2.0 3 n=_2 si_ 1.7650 269.6064
- 2.0 3 n=_3 p_ 1.6550 272.7524
- 2.0 3 n=_3 h_ 1.0380 551.2061
- 2.0 3 n=_3 f_ 1.3250 242.1856
- 2.0 3 n=_3 cl_ 1.6620 280.3604
- 2.0 3 n=_3 br_ 1.8100 259.1980
- 2.0 3 n=_3 i_ 1.9960 239.4972
- 2.0 3 n=_3 si_ 1.7650 269.6064
- 2.0 2 n+_ n+_ 1.3940 193.5604
- 2.0 2 n+_ o_ 1.3250 291.0020
- 2.0 2 n+_ s_ 1.7320 200.1168
- 2.0 2 n+_ op_ 1.3120 261.7060
- 2.0 2 n+_ o'_ 1.3120 234.1060
- 2.0 2 n+_ sp_ 1.7020 183.2952
- 2.0 2 n+_ s'_ 1.7020 198.0952
- 2.0 2 n+_ p_ 1.6820 209.1536
- 2.0 2 n+_ h_ 1.0650 461.1848
- 2.0 2 n+_ f_ 1.3520 178.0372
- 2.0 2 n+_ cl_ 1.6890 217.7248
- 2.0 2 n+_ br_ 1.8370 196.5940
- 2.0 2 n+_ i_ 2.0230 177.2764
- 2.0 2 n+_ si_ 1.7920 206.9412
- 2.0 2 nz_ nz_ 1.0976 1632.4955
- 2.0 2 nt_ nt_ 1.0976 1632.4955
- 2.0 2 o_ o_ 1.2080 833.6868
- 2.0 2 o_ s_ 1.6930 288.0848
- 2.0 2 o_ op_ 1.2430 350.7720
- 2.0 2 o_ o'_ 1.2430 323.1720
- 2.0 2 o_ sp_ 1.6330 271.9584
- 2.0 2 o_ s'_ 1.6330 286.7584
- 2.0 2 o_ p_ 1.6100 245.2000
- 2.0 2 o_ si_ 1.6650 392.8000
- 2.0 2 o_ h_ 0.9600 493.8480
- 2.0 2 o_ f_ 1.4180 224.0000
- 2.0 2 o_ cl_ 1.6500 307.0632
- 2.0 2 o_ br_ 1.7980 284.7988
- 2.0 2 o_ i_ 1.9840 264.9868
- 2.0 2 o'_ o'_ 1.1100 484.8000
- 2.0 2 o'_ op_ 1.2300 272.4000
- 2.0 2 o'_ s_ 1.5900 360.4188
- 2.0 2 o'_ sp_ 1.5600 341.2736
- 2.0 2 o'_ s'_ 1.5400 421.5188
- 2.0 2 o'_ p_ 1.4800 524.0000
- 2.0 2 o'_ h_ 0.9830 458.4610
- 2.0 2 o'_ f_ 1.2700 204.0505
- 2.0 2 o'_ cl_ 1.6070 251.7939
- 2.0 2 o'_ br_ 1.7550 233.2954
- 2.0 2 o'_ i_ 1.9410 213.2317
- 2.0 2 o'_ si_ 1.6500 454.7464
- 2.0 2 op_ op_ 1.2300 300.0000
- 2.0 2 op_ s_ 1.6800 266.7748
- 2.0 2 op_ sp_ 1.6500 247.8440
- 2.0 2 op_ s'_ 1.6200 262.9744
- 2.0 2 op_ p_ 1.6300 286.0904
- 2.0 2 op_ h_ 0.9830 486.0610
- 2.0 2 op_ f_ 1.2700 231.6505
- 2.0 2 op_ cl_ 1.6070 279.3939
- 2.0 2 op_ br_ 1.7550 260.8954
- 2.0 2 op_ i_ 1.9410 240.8317
- 2.0 2 op_ si 1.5870 292.2400
- 2.0 2 o-_ p_ 1.4800 428.0000
- 2.0 2 s_ s_ 2.0547 180.0000
- 2.0 2 s_ sp_ 2.0400 175.1260
- 2.0 2 s_ s'_ 2.0400 189.9260
- 2.0 2 s_ p_ 2.0200 186.8792
- 2.0 2 s_ h_ 1.3300 274.1288
- 2.0 2 s_ f_ 1.6900 204.8184
- 2.0 2 s_ cl_ 2.0270 212.0812
- 2.0 2 s_ br_ 2.1750 187.8836
- 2.0 2 s_ i_ 2.3610 167.7624
- 2.0 2 s_ si_ 2.1300 177.2928
- 2.0 2 s'_ s'_ 1.9700 320.0000
- 2.0 2 s'_ p_ 1.9700 255.2524
- 2.0 2 s'_ h_ 1.3730 316.8138
- 2.0 2 s'_ f_ 1.6600 195.3021
- 2.0 2 s'_ cl_ 1.9970 211.1368
- 2.0 2 s'_ br_ 2.1450 187.6017
- 2.0 2 s'_ i_ 2.3310 167.6272
- 2.0 2 s'_ si_ 2.0800 247.5744
- 2.0 2 s-_ p_ 1.9800 210.9800
- 2.0 2 sp_ sp_ 2.0100 160.0000
- 2.0 2 sp_ s'_ 1.9900 240.0000
- 2.0 2 sp_ p_ 1.9900 175.1796
- 2.0 2 sp_ h_ 1.3730 236.5449
- 2.0 2 sp_ f_ 1.6600 180.5021
- 2.0 2 sp_ cl_ 1.9970 196.3368
- 2.0 2 sp_ br_ 2.1450 172.8017
- 2.0 2 sp_ i_ 2.3310 152.8272
- 2.0 2 sp_ si_ 2.1000 167.4260
- 2.0 2 p_ p_ 1.9700 176.0000
- 2.0 2 p_ h_ 1.4300 224.0000
- 2.0 2 p_ f_ 1.5400 230.3664
- 2.0 2 p_ cl_ 2.0430 208.8228
- 2.0 2 p_ br_ 2.1800 183.1472
- 2.0 2 p_ i_ 2.3110 162.7080
- 2.0 2 p_ si_ 1.9170 168.2072
- 2.0 2 h_ h_ 0.7461 398.7301
- 2.0 2 h_ f_ 1.0230 520.7304
- 2.0 2 h_ cl_ 1.3600 345.9024
- 2.0 2 h_ br_ 1.5080 314.1728
- 2.0 2 h_ i_ 1.6940 292.0432
- 2.0 2 h_ si_ 1.4630 288.3168
- 2.0 2 d_ d_ 0.7416 398.2392
- 2.0 2 f_ f_ 1.4170 259.0683
- 2.0 2 f_ cl_ 1.6470 207.1180
- 2.0 2 f_ br_ 1.7950 193.5000
- 2.0 2 f_ i_ 1.9810 174.1664
- 2.0 2 f_ si_ 1.5870 297.3400
- 2.0 2 cl_ cl_ 1.9880 236.5339
- 2.0 2 cl_ br_ 2.1320 209.1876
- 2.0 2 cl_ i_ 2.3180 189.3396
- 2.0 2 cl_ si_ 2.0870 207.9748
- 2.0 2 br_ br_ 2.2900 175.6329
- 2.0 2 br_ i_ 2.4660 165.6156
- 2.0 2 br_ si_ 2.2350 180.2320
- 2.0 2 i_ i_ 2.6620 123.2110
- 2.0 2 i_ si_ 2.4210 158.9664
- 2.0 2 si_ si_ 2.1900 144.0000
-
-#quadratic_angle cff91_auto
-
-> E = K2 * (Theta - Theta0)^2
-
-!Ver Ref I J K Theta0 K2
-!---- --- ---- ---- ---- -------- -------
- 2.0 2 c3m_ c3m_ c3m_ 60.0000 46.0000
- 2.0 2 c3m_ c3m_ *7 109.5000 46.0000
- 2.0 2 c4m_ c3m_ *7 109.5000 46.0000
- 2.0 2 c_ c3m_ *7 109.5000 46.0000
- 2.0 2 n_ c3m_ *6 109.5000 50.0000
- 2.0 2 n3m_ c3m_ *6 109.5000 50.0000
- 2.0 2 n4m_ c3m_ *6 109.5000 50.0000
- 2.0 2 n3m_ c3m_ c3m_ 60.0000 50.0000
- 2.0 2 n3m_ c3m_ n3m_ 60.0000 50.0000
- 2.0 2 n_ c3m_ c_ 112.0000 50.0000
- 2.0 2 n_ c3m_ c3m_ 112.0000 50.0000
- 2.0 2 n_ c3m_ c4m_ 112.0000 50.0000
- 2.0 2 o_ c3m_ *5 109.5000 70.0000
- 2.0 2 o'_ c3m_ *5 109.5000 70.0000
- 2.0 2 o3e_ c3m_ *5 109.5000 70.0000
- 2.0 2 o3e_ c3m_ c3m_ 60.0000 70.0000
- 2.0 2 o4e_ c3m_ *5 109.5000 70.0000
- 2.0 2 s_ c3m_ *4 109.5000 62.0000
- 2.0 2 s'_ c3m_ *4 109.5000 62.0000
- 2.0 2 s3e_ c3m_ *4 109.5000 62.0000
- 2.0 2 s3e_ c3m_ c3m_ 60.0000 62.0000
- 2.0 2 s3e_ c3m_ s3e_ 60.0000 62.0000
- 2.0 2 s4e_ c3m_ *4 109.5000 62.0000
- 2.0 2 h_ c3m_ *2 109.5000 44.0000
- 2.0 2 f_ c3m_ *3 107.8000 95.0000
- 2.0 2 f_ c3m_ h_ 107.1000 62.0000
- 2.0 2 si_ c3m_ *1 112.3000 34.6000
- 2.0 2 * c3m_ * 109.5000 60.0000
- 2.0 2 c4m_ c4m_ c4m_ 95.0000 46.0000
- 2.0 2 c4m_ c4m_ n4m_ 88.3400 50.0000
- 2.0 2 c4m_ c4m_ o4e_ 91.8400 70.0000
- 2.0 2 c4m_ c4m_ s4e_ 94.5900 62.0000
- 2.0 2 c3m_ c4m_ *7 109.5000 46.0000
- 2.0 2 c4m_ c4m_ *7 109.5000 46.0000
- 2.0 2 c4m_ c4m_ o_ 121.0000 46.0000
- 2.0 2 c_ c4m_ *7 109.5000 46.0000
- 2.0 2 n_ c4m_ *6 109.5000 50.0000
- 2.0 2 n3m_ c4m_ *6 109.5000 50.0000
- 2.0 2 n4m_ c4m_ *6 109.5000 50.0000
- 2.0 2 n4m_ c4m_ n4m_ 88.4000 50.0000
- 2.0 2 n4m_ c4m_ o4m_ 90.0000 70.0000
- 2.0 2 n4m_ c4m_ s4m_ 89.0000 62.0000
- 2.0 2 n_ c4m_ c_ 112.0000 50.0000
- 2.0 2 n_ c4m_ c3m_ 112.0000 50.0000
- 2.0 2 n_ c4m_ c4m_ 112.0000 50.0000
- 2.0 2 o_ c4m_ *5 109.5000 70.0000
- 2.0 2 o'_ c4m_ *5 109.5000 70.0000
- 2.0 2 o3e_ c4m_ *5 109.5000 70.0000
- 2.0 2 o4e_ c4m_ *5 109.5000 70.0000
- 2.0 2 o4e_ c4m_ o4e_ 90.0000 70.0000
- 2.0 2 o4e_ c4m_ s4e_ 89.0000 70.0000
- 2.0 2 s_ c4m_ *4 109.5000 62.0000
- 2.0 2 s'_ c4m_ *4 109.5000 62.0000
- 2.0 2 s3e_ c4m_ *4 109.5000 62.0000
- 2.0 2 s4e_ c4m_ s4e_ 91.0000 62.0000
- 2.0 2 s4e_ c4m_ *4 109.5000 62.0000
- 2.0 2 h_ c4m_ *2 109.5000 44.0000
- 2.0 2 f_ c4m_ *3 107.8000 95.0000
- 2.0 2 f_ c4m_ h_ 107.1000 62.0000
- 2.0 2 si_ c4m_ *1 112.3000 34.6000
- 2.0 2 * c4m_ * 109.5000 60.0000
- 2.0 2 c3m_ c_ *7 109.5000 46.0000
- 2.0 2 c4m_ c_ *7 109.5000 46.0000
- 2.0 2 n3m_ c_ *6 109.5000 50.0000
- 2.0 2 n4m_ c_ *6 109.5000 50.0000
- 2.0 2 n3m_ c_ c_ 114.0000 50.0000
- 2.0 2 n4m_ c_ c_ 114.0000 50.0000
- 2.0 2 n_ c_ c3m_ 114.0000 50.0000
- 2.0 2 n_ c_ c4m_ 114.0000 50.0000
- 2.0 2 s3m_ c_ *4 109.5000 62.0000
- 2.0 2 s4m_ c_ *4 109.5000 62.0000
- 2.0 2 c3m_ c'_ *9 120.0000 40.0000
- 2.0 2 c4m_ c'_ *9 120.0000 40.0000
- 2.0 2 n3m_ c'_ *8 120.0000 53.5000
- 2.0 2 n4m_ c'_ *8 120.0000 53.5000
- 2.0 2 s3e_ c'_ *5 120.0000 40.0000
- 2.0 2 s4e_ c'_ *5 120.0000 40.0000
- 2.0 2 n3m_ c'_ c_ 114.0000 82.0000
- 2.0 2 n4m_ c'_ c_ 114.0000 82.0000
- 2.0 2 o'_ c'_ n3m_ 125.0000 145.0000
- 2.0 2 o'_ c'_ n4m_ 123.0000 145.0000
- 2.0 2 c3m_ cp_ *7 120.0000 80.0000
- 2.0 2 c4m_ cp_ *7 120.0000 80.0000
- 2.0 2 n3m_ cp_ *6 120.0000 102.0000
- 2.0 2 n4m_ cp_ *6 120.0000 102.0000
- 2.0 2 s3e_ cp_ *4 120.0000 89.0000
- 2.0 2 s4e_ cp_ *4 120.0000 89.0000
- 2.0 2 c3m_ c=_ *7 120.0000 36.2000
- 2.0 2 c4m_ c=_ *7 120.0000 36.2000
- 2.0 2 n3m_ c=_ *6 120.0000 90.0000
- 2.0 2 n4m_ c=_ *6 120.0000 90.0000
- 2.0 2 s3e_ c=_ *4 120.0000 40.0000
- 2.0 2 s4e_ c=_ *4 120.0000 40.0000
- 2.0 2 c3m_ na_ *9 109.0000 80.0000
- 2.0 2 c4m_ na_ *9 109.0000 80.0000
- 2.0 2 n3m_ na_ *8 109.0000 80.0000
- 2.0 2 n4m_ na_ *8 109.0000 80.0000
- 2.0 2 s3e_ na_ *5 109.0000 80.0000
- 2.0 2 s4e_ na_ *5 109.0000 80.0000
- 2.0 2 c_ n3m_ *9 114.0000 80.0000
- 2.0 2 c_ n3m_ c3m_ 113.0000 80.0000
- 2.0 2 c3m_ n3m_ c3m_ 60.0000 80.0000
- 2.0 2 n_ n3m_ *8 109.0000 80.0000
- 2.0 2 n3m_ n3m_ *8 109.0000 80.0000
- 2.0 2 n4m_ n3m_ *8 109.0000 80.0000
- 2.0 2 o_ n3m_ *7 109.0000 80.0000
- 2.0 2 o'_ n3m_ *6 114.0000 80.0000
- 2.0 2 s_ n3m_ *5 109.0000 80.0000
- 2.0 2 s3e_ n3m_ *5 109.0000 80.0000
- 2.0 2 s4e_ n3m_ *5 109.0000 80.0000
- 2.0 2 s'_ n3m_ *4 114.0000 80.0000
- 2.0 2 h_ n3m_ *3 110.0000 41.6000
- 2.0 2 h_ n3m_ c3m_ 110.0000 41.6000
- 2.0 2 f_ n3m_ *2 109.0000 80.0000
- 2.0 2 si_ n3m_ *1 109.0000 41.6000
- 2.0 2 * n3m_ * 109.0000 80.0000
- 2.0 2 c_ n4m_ *9 110.0000 80.0000
- 2.0 2 c4m_ n4m_ c4m_ 91.3800 80.0000
- 2.0 2 n_ n4m_ *8 109.0000 80.0000
- 2.0 2 n3m_ n4m_ *8 109.0000 80.0000
- 2.0 2 n4m_ n4m_ *8 109.0000 80.0000
- 2.0 2 o_ n4m_ *7 109.0000 80.0000
- 2.0 2 o'_ n4m_ *6 114.0000 80.0000
- 2.0 2 s_ n4m_ *5 109.0000 80.0000
- 2.0 2 s3e_ n4m_ *5 109.0000 80.0000
- 2.0 2 s4e_ n4m_ *5 109.0000 80.0000
- 2.0 2 s'_ n4m_ *4 114.0000 80.0000
- 2.0 2 h_ n4m_ *3 110.0000 41.6000
- 2.0 2 h_ n4m_ c4m_ 110.0000 41.6000
- 2.0 2 f_ n4m_ *2 109.0000 80.0000
- 2.0 2 si_ n4m_ *1 109.0000 41.6000
- 2.0 2 * n4m_ * 109.0000 80.0000
- 2.0 2 c3m_ n_ *9 120.0000 50.0000
- 2.0 2 c4m_ n_ *9 120.0000 50.0000
- 2.0 2 s3e_ n_ *5 120.0000 50.0000
- 2.0 2 s4e_ n_ *5 120.0000 50.0000
- 2.0 2 c3m_ np_ *7 120.0000 75.0000
- 2.0 2 c4m_ np_ *7 120.0000 75.0000
- 2.0 2 s3e_ np_ *4 120.0000 75.0000
- 2.0 2 s4e_ np_ *4 120.0000 75.0000
- 2.0 2 c3m_ o_ *7 109.5000 60.0000
- 2.0 2 c4m_ o_ *7 109.5000 60.0000
- 2.0 2 c3m_ o3e_ c3m_ 58.9580 60.0000
- 2.0 2 c4m_ o4e_ c4m_ 91.7370 60.0000
- 2.0 2 n3m_ o_ *6 120.0000 72.0000
- 2.0 2 n4m_ o_ *6 120.0010 72.0000
- 2.0 2 s3e_ o_ *4 109.5000 60.0000
- 2.0 2 s4e_ o_ *4 109.5000 60.0000
- 2.0 2 * op_ * 108.0000 75.0000
- 2.0 2 si_ op_ *1 106.0000 27.5000
- 2.0 2 c3m_ s_ *7 99.0000 58.0000
- 2.0 2 c4m_ s_ *7 99.0000 58.0000
- 2.0 2 n3m_ s_ *6 113.1000 42.3000
- 2.0 2 n4m_ s_ *6 113.1000 42.3000
- 2.0 2 s3e_ s_ *4 103.5000 75.0000
- 2.0 2 s4e_ s_ *4 103.5000 75.0000
- 2.0 2 c3m_ s3e_ c3m_ 44.5000 58.0000
- 2.0 2 c3m_ s3e_ *7 99.0000 58.0000
- 2.0 2 c4m_ s3e_ *7 99.0000 58.0000
- 2.0 2 c_ s3e_ *7 99.0000 58.0000
- 2.0 2 n_ s3e_ *6 113.1000 42.3000
- 2.0 2 n3m_ s3e_ *6 113.1000 42.3000
- 2.0 2 n4m_ s3e_ *6 113.1000 42.3000
- 2.0 2 o_ s3e_ *5 113.1000 42.3000
- 2.0 2 o'_ s3e_ *5 113.1000 42.3000
- 2.0 2 s3e_ s3e_ *4 103.5000 75.0000
- 2.0 2 s4e_ s3e_ *4 103.5000 75.0000
- 2.0 2 s'_ s3e_ *4 109.5000 75.0000
- 2.0 2 s_ s3e_ *4 109.5000 75.0000
- 2.0 2 h_ s3e_ *2 112.0000 31.8000
- 2.0 2 f_ s3e_ *3 109.5000 75.0000
- 2.0 2 si_ s3e_ *1 109.5000 48.0000
- 2.0 2 * s3e_ * 109.5000 75.0000
- 2.0 2 c4m_ s4e_ c4m_ 85.9200 58.0000
- 2.0 2 c3m_ s4e_ *7 99.0000 58.0000
- 2.0 2 c4m_ s4e_ *7 99.0000 58.0000
- 2.0 2 c_ s4e_ *7 99.0000 58.0000
- 2.0 2 n_ s4e_ *6 113.1000 42.3000
- 2.0 2 n3m_ s4e_ *6 113.1000 42.3000
- 2.0 2 n4m_ s4e_ *6 113.1000 42.3000
- 2.0 2 o_ s4e_ *5 113.1000 42.3000
- 2.0 2 o'_ s4e_ *5 113.1000 42.3000
- 2.0 2 s3e_ s4e_ *4 103.5000 75.0000
- 2.0 2 s4e_ s4e_ *4 103.5000 75.0000
- 2.0 2 s'_ s4e_ *4 109.5000 75.0000
- 2.0 2 s_ s4e_ *4 109.5000 75.0000
- 2.0 2 h_ s4e_ *2 112.0000 31.8000
- 2.0 2 f_ s4e_ *3 109.5000 75.0000
- 2.0 2 si_ s4e_ *1 109.5000 48.0000
- 2.0 2 * s4e_ * 109.5000 75.0000
- 2.0 2 c3m_ sp_ *7 92.5670 126.5060
- 2.0 2 c4m_ sp_ *7 92.5670 126.5060
- 2.0 2 c3m_ p_ *9 109.5000 45.0000
- 2.0 2 c4m_ p_ *9 109.5000 45.0000
- 2.0 2 c3m_ si_ *7 113.5000 44.4000
- 2.0 2 c4m_ si_ *7 113.5000 44.4000
- 2.0 2 c_ c_ *7 109.5000 46.0000
- 2.0 2 n_ c_ *6 109.5000 50.0000
- 2.0 2 n_ c_ c_ 114.0000 50.0000
- 2.0 2 o_ c_ *5 109.5000 70.0000
- 2.0 2 s_ c_ *4 109.5000 62.0000
- 2.0 2 s'_ c_ *4 109.5000 62.0000
- 2.0 2 c_ c_ o_ 110.5000 46.0000
- 2.0 2 c_ c_ s_ 115.0000 46.0000
- 2.0 2 h_ c_ *2 109.5000 44.0000
- 2.0 2 f_ c_ *3 107.8000 95.0000
- 2.0 2 f_ c_ h_ 107.1000 62.0000
- 2.0 2 si_ c_ *1 112.3000 34.6000
- 2.0 2 * c_ * 109.5000 60.0000
- 2.0 2 c_ c'_ c_ 115.0000 40.0000
- 2.0 2 c_ c'_ *9 120.0000 40.0000
- 2.0 2 n_ c'_ *8 120.0000 53.5000
- 2.0 2 o_ c'_ *7 110.0000 122.0000
- 2.0 2 o'_ c'_ *6 120.0000 68.0000
- 2.0 2 s_ c'_ *5 120.0000 40.0000
- 2.0 2 s'_ c'_ *4 123.0000 80.0000
- 2.0 2 h_ c'_ *2 110.0000 55.0000
- 2.0 2 n_ c'_ n_ 120.0000 102.0000
- 2.0 2 n_ c'_ c_ 114.0000 82.0000
- 2.0 2 o'_ c'_ o_ 123.0000 145.0000
- 2.0 2 o'_ c'_ h_ 120.0000 55.0000
- 2.0 2 o'_ c'_ n_ 123.0000 145.0000
- 2.0 2 h_ c'_ h_ 117.0200 26.3900
- 2.0 2 f_ c'_ *3 120.0000 99.0000
- 2.0 2 si_ c'_ *1 120.0000 34.6000
- 2.0 2 * c'_ * 120.0000 65.0000
- 2.0 2 c_ cp_ *7 120.0000 80.0000
- 2.0 2 n_ cp_ *6 120.0000 102.0000
- 2.0 2 o_ cp_ *5 120.0000 60.0000
- 2.0 2 o'_ cp_ *5 120.0000 60.0000
- 2.0 2 s_ cp_ *4 120.0000 89.0000
- 2.0 2 s_ cp_ c_ 114.0000 89.0000
- 2.0 2 s'_ cp_ *4 120.0000 60.0000
- 2.0 2 h_ cp_ *2 120.0000 37.0000
- 2.0 2 f_ cp_ *3 120.0000 99.0000
- 2.0 2 si_ cp_ *1 120.0000 34.6000
- 2.0 2 * cp_ * 120.0000 65.0000
- 2.0 2 c_ c=_ *7 120.0000 36.2000
- 2.0 2 n_ c=_ *6 120.0000 90.0000
- 2.0 2 o_ c=_ *5 120.0000 68.0000
- 2.0 2 o'_ c=_ *5 120.0000 68.0000
- 2.0 2 s'_ c=_ *4 120.0000 40.0000
- 2.0 2 s_ c=_ *4 120.0000 40.0000
- 2.0 2 h_ c=_ *2 120.0000 37.5000
- 2.0 2 f_ c=_ *3 120.0000 96.0000
- 2.0 2 si_ c=_ *1 120.0000 34.6000
- 2.0 2 * c=_ * 120.0000 60.0000
- 2.0 2 * ct_ * 180.0000 200.0000
- 2.0 6 * ct2_ * 180.0000 200.0000
- 2.0 2 c_ na_ *9 109.0000 80.0000
- 2.0 2 n_ na_ *8 109.0000 80.0000
- 2.0 2 o_ na_ *7 109.0000 80.0000
- 2.0 2 o'_ na_ *6 114.0000 80.0000
- 2.0 2 s_ na_ *5 109.0000 80.0000
- 2.0 2 s'_ na_ *4 114.0000 80.0000
- 2.0 2 f_ na_ *2 109.0000 80.0000
- 2.0 2 h_ na_ *3 110.0000 41.6000
- 2.0 2 si_ na_ *1 109.0000 41.6000
- 2.0 2 * na_ * 109.0000 80.0000
- 2.0 2 c_ n_ *9 120.0000 50.0000
- 2.0 2 n_ n_ *8 120.0000 50.0000
- 2.0 2 o_ n_ *7 120.0000 50.0000
- 2.0 2 o'_ n_ *6 120.0000 80.0000
- 2.0 2 s_ n_ *5 120.0000 50.0000
- 2.0 2 s'_ n_ *4 120.0000 70.0000
- 2.0 2 f_ n_ *2 120.0000 50.0000
- 2.0 2 h_ n_ *3 122.0000 35.0000
- 2.0 2 si_ n_ *1 120.0000 35.0000
- 2.0 2 * n_ * 120.0000 50.0000
- 2.0 2 c_ np_ *7 120.0000 75.0000
- 2.0 2 n_ np_ *6 120.0000 75.0000
- 2.0 2 o_ np_ *5 120.0000 75.0000
- 2.0 2 o'_ np_ *5 120.0000 75.0000
- 2.0 2 s_ np_ *4 120.0000 75.0000
- 2.0 2 s'_ np_ *4 120.0000 75.0000
- 2.0 2 f_ np_ *2 120.0000 75.0000
- 2.0 2 h_ np_ *3 120.0000 27.5000
- 2.0 2 si_ np_ *1 120.0000 27.5000
- 2.0 2 * np_ * 120.0000 75.0000
- 2.0 2 * nt_ * 180.0 50.0
- 2.0 2 c_ o_ *7 109.5000 60.0000
- 2.0 2 n_ o_ *6 120.0000 72.0000
- 2.0 2 o_ o_ *5 109.5000 60.0000
- 2.0 2 o'_ o_ *5 109.5000 60.0000
- 2.0 2 s_ o_ *4 109.5000 60.0000
- 2.0 2 s'_ o_ *4 109.5000 60.0000
- 2.0 2 h_ o_ *2 109.0000 58.5000
- 2.0 2 h_ o*_ h_ 104.5000 50.0000
- 2.0 2 f_ o_ *3 109.5000 60.0000
- 2.0 2 si_ o_ *1 124.1000 56.4000
- 2.0 2 si_ o_ si 149.8000 31.1000
- 2.0 2 * o_ * 109.5000 60.0000
- 2.0 2 c_ s_ *7 102.0000 58.0000
- 2.0 2 n_ s_ *6 113.1000 42.3000
- 2.0 2 o_ s_ *5 113.1000 42.3000
- 2.0 2 o'_ s_ *5 113.1000 42.3000
- 2.0 2 s_ s_ *4 103.5000 75.0000
- 2.0 2 s'_ s_ *4 109.5000 75.0000
- 2.0 2 h_ s_ *2 112.0000 31.8000
- 2.0 2 f_ s_ *3 109.5000 75.0000
- 2.0 2 si_ s_ *1 109.5000 48.0000
- 2.0 2 * s_ * 109.5000 50.0000
- 2.0 2 c_ sp_ *7 92.5670 126.5060
- 2.0 2 n_ sp_ *6 92.5670 126.5060
- 2.0 2 o_ sp_ *5 92.5670 126.5060
- 2.0 2 o'_ sp_ *5 92.5670 126.5060
- 2.0 2 s_ sp_ *4 92.5670 126.5060
- 2.0 2 s'_ sp_ *4 92.5670 126.5060
- 2.0 2 h_ sp_ *2 96.0000 48.0000
- 2.0 2 f_ sp_ *3 92.5670 126.5060
- 2.0 2 si_ sp_ *1 96.0000 48.0000
- 2.0 2 * sp_ * 92.5670 120.0000
- 2.0 2 c_ p_ *9 109.5000 45.0000
- 2.0 2 n_ p_ *8 109.5000 45.0000
- 2.0 2 o_ p_ *7 109.5000 45.0000
- 2.0 2 o'_ p_ *6 120.0000 110.0000
- 2.0 2 s_ p_ *5 109.5000 45.0000
- 2.0 2 s'_ p_ *4 120.0000 100.0000
- 2.0 2 h_ p_ *2 109.5000 45.0000
- 2.0 2 f_ p_ *3 109.5000 45.0000
- 2.0 2 si_ p_ *1 109.5000 30.0000
- 2.0 2 * p_ * 109.5000 45.0000
- 2.0 2 c_ si_ *7 113.5000 44.4000
- 2.0 2 n_ si_ *6 113.5000 44.4000
- 2.0 2 o_ si_ *5 113.1000 42.3000
- 2.0 2 s_ si_ *4 113.1000 42.3000
- 2.0 2 h_ si_ *2 112.0000 31.8000
- 2.0 2 f_ si_ *3 117.3000 44.1000
- 2.0 2 si_ si_ *1 113.4000 33.3000
- 2.0 2 * si_ * 113.5000 44.4000
-
-
-
-#torsion_1 cff91_auto
-
-> E = Kphi * [ 1 + cos(n*Phi - Phi0) ]
-
-!Ver Ref I J K L Kphi n Phi0
-!---- --- ---- ---- ---- ---- ------- ------ -------
- 2.0 2 * c_ n3n_ * 0.0500 3 0.
- 2.0 2 * c'_ n3n_ * 0.7000 2 180.
- 2.0 2 * cp_ n3n_ * 0.5000 2 180.
- 2.0 2 * c=_ n3n_ * 0.5000 2 180.
- 2.0 3 * c=_1 n3n_ * 0.7000 2 180.
- 2.0 3 * c=_2 n3n_ * 0.7000 2 180.
- 2.0 3 * c=_3 n3n_ * 0.7000 2 180.
- 2.0 2 * ct_ n3n_ * 0.0000 0 0.
- 2.0 2 * na_ n3n_ * 0.0000 0 0.
- 2.0 2 * n_ n3n_ * 0.0500 2 180.
- 2.0 2 * n3n_ n3n_ * 0.0500 2 180.
- 2.0 2 * np_ n3n_ * 0.0500 2 180.
- 2.0 2 * n=_ n3n_ * 0.0500 2 180.
- 2.0 3 * n=_1 n3n_ * 0.0500 2 180.
- 2.0 3 * n=_2 n3n_ * 0.0500 2 180.
- 2.0 3 * n=_3 n3n_ * 0.0500 2 180.
- 2.0 2 * o_ n3n_ * 0.3000 3 0.
- 2.0 2 * s_ n3n_ * 0.3000 2 0.
- 2.0 2 * si_ n3n_ * 0.0500 3 0.
- 2.0 2 * c_ c_ * 0.1580 3 0.
- 2.0 2 * c_ c'_ * 0.0000 0 0.
- 2.0 2 * c_ cp_ * 0.0000 0 0.
- 2.0 2 * c_ c=_ * 0.2110 3 0.
- 2.0 3 * c_ c=_1 * 0.2110 3 0.
- 2.0 3 * c_ c=_2 * 0.2110 3 0.
- 2.0 3 * c_ c=_3 * 0.2110 3 0.
- 2.0 2 * c_ ct_ * 0.0000 0 0.
- 2.0 2 * c_ na_ * 0.0500 3 0.
- 2.0 2 * c_ n_ * 0.0000 0 0.
- 2.0 2 * c_ np_ * 0.0000 0 0.
- 2.0 2 * c_ n=_ * 0.0000 0 0.
- 2.0 3 * c_ n=_1 * 0.0000 0 0.
- 2.0 3 * c_ n=_2 * 0.0000 0 0.
- 2.0 3 * c_ n=_3 * 0.0000 0 0.
- 2.0 2 * c_ o_ * 0.1300 3 0.
- 2.0 2 * c_ s_ * 0.1367 3 0.
- 2.0 2 * c_ p_ * 0.0000 0 0.
- 2.0 2 * c_ si_ * 0.1111 3 0.
- 2.0 2 * c'_ c'_ * 0.4500 2 180.
- 2.0 2 * c'_ cp_ * 2.5000 2 180.
- 2.0 2 * c'_ c=_ * 0.4500 2 180.
- 2.0 3 * c'_ c=_1 * 0.4500 2 180.
- 2.0 3 * c'_ c=_2 * 0.4500 2 180.
- 2.0 3 * c'_ c=_3 * 0.4500 2 180.
- 2.0 2 * c'_ ct_ * 0.0000 0 0.
- 2.0 2 * c'_ n_ * 3.2000 2 180.
- 2.0 2 * c'_ n_ h_ 1.2000 2 180.
- 2.0 2 * c'_ n=_ * 0.9000 2 180.
- 2.0 3 * c'_ n=_1 * 0.9000 2 180.
- 2.0 3 * c'_ n=_2 * 0.9000 2 180.
- 2.0 3 * c'_ n=_3 * 0.9000 2 180.
- 2.0 2 * c'_ np_ * 5.0000 2 180.
- 2.0 2 * c'_ np_ h 1.0000 2 180.
- 2.0 2 * c'_ o_ * 2.2500 2 180.
- 2.0 2 * c'_ op_ * 2.2500 2 180.
- 2.0 2 * c'_ s_ * 1.5000 2 180.
- 2.0 2 * c'_ sp_ * 1.5000 2 180.
- 2.0 2 * c'_ si_ * 0.0000 0 0.
- 2.0 2 * cp_ cp_ * 3.0000 2 180.
- 2.0 2 * cp_ c=_ * 0.5000 2 180.
- 2.0 3 * cp_ c=_1 * 0.5000 2 180.
- 2.0 3 * cp_ c=_2 * 0.5000 2 180.
- 2.0 3 * cp_ c=_3 * 0.5000 2 180.
- 2.0 2 * cp_ ct_ * 0.0000 0 0.
- 2.0 2 * cp_ na_ * 2.2500 2 180.
- 2.0 2 * cp_ n_ * 2.2500 2 180.
- 2.0 2 * cp_ np_ * 2.0000 2 180.
- 2.0 2 * cp_ np_ h_ 1.0000 2 180.
- 2.0 2 * cp_ n=_ * 1.2500 2 180.
- 2.0 3 * cp_ n=_1 * 1.2500 2 180.
- 2.0 3 * cp_ n=_2 * 1.2500 2 180.
- 2.0 3 * cp_ n=_3 * 1.2500 2 180.
- 2.0 2 * cp_ o_ * 1.8000 2 180.
- 2.0 2 * cp_ o_ h_ 0.7500 2 180.
- 2.0 2 * cp_ op_ * 6.0000 2 180.
- 2.0 2 * cp_ s_ * 1.5000 2 180.
- 2.0 2 * cp_ sp_ * 6.0000 2 180.
- 2.0 2 * cp_ si_ * 0.1667 3 0.
- 2.0 2 * cp_ p_ * 0.2500 3 0.
- 2.0 2 * c=_ c=_ * 4.0750 2 180.
- 2.0 3 * c=_3 c=_3 * 4.0750 2 180.
- 2.0 3 * c=_1 c=_3 * 4.0750 2 180.
- 2.0 3 * c=_2 c=_2 * 3.0000 2 180.
- 2.0 3 * c=_1 c=_1 * 0.6250 2 180.
- 2.0 3 * c=_1 c=_2 * 0.6250 2 180.
- 2.0 3 * c=_2 c=_3 * 0.6250 2 180.
- 2.0 2 * c=_ ct_ * 0.0000 0 0.
- 2.0 2 * c=_ na_ * 0.0000 0 0.
- 2.0 2 * c=_ n_ * 1.2500 2 180.
- 2.0 2 * c=_ np_ * 1.5000 2 180.
- 2.0 2 * c=_ np_ h_ 0.7500 2 180.
- 2.0 3 * c=_1 ct_ * 0.0000 0 0.
- 2.0 3 * c=_1 na_ * 0.0000 0 0.
- 2.0 3 * c=_1 n_ * 1.2500 2 180.
- 2.0 3 * c=_1 np_ * 1.5000 2 180.
- 2.0 3 * c=_1 np_ h_ 0.7500 2 180.
- 2.0 3 * c=_2 ct_ * 0.0000 0 0.
- 2.0 3 * c=_2 na_ * 0.0000 0 0.
- 2.0 3 * c=_2 n_ * 1.2500 2 180.
- 2.0 3 * c=_2 np_ * 1.5000 2 180.
- 2.0 3 * c=_2 np_ h_ 0.7500 2 180.
- 2.0 3 * c=_3 ct_ * 0.0000 0 0.
- 2.0 3 * c=_3 na_ * 0.0000 0 0.
- 2.0 3 * c=_3 n_ * 1.2500 2 180.
- 2.0 3 * c=_3 np_ * 1.5000 2 180.
- 2.0 3 * c=_3 np_ h_ 0.7500 2 180.
- 2.0 2 * c=_ n=_ * 8.1500 2 180.
- 2.0 3 * c=_3 n=_3 * 8.1500 2 180.
- 2.0 3 * c=_1 n=_3 * 8.1500 2 180.
- 2.0 3 * c=_3 n=_1 * 8.1500 2 180.
- 2.0 3 * c=_2 n=_2 * 2.5000 2 180.
- 2.0 3 * c=_1 n=_1 * 0.6250 2 180.
- 2.0 3 * c=_1 n=_2 * 0.6250 2 180.
- 2.0 3 * c=_2 n=_1 * 0.6250 2 180.
- 2.0 3 * c=_2 n=_3 * 0.6250 2 180.
- 2.0 3 * c=_3 n=_2 * 0.6250 2 180.
- 2.0 2 * c=_ o_ * 0.9000 2 180.
- 2.0 2 * c=_ op_ * 4.0000 2 180.
- 2.0 2 * c=_ s_ * 1.5000 2 180.
- 2.0 2 * c=_ sp_ * 6.0000 2 180.
- 2.0 2 * c=_ si_ * 0.2110 3 0.
- 2.0 2 * c=_ p_ * 1.2500 2 180.
- 2.0 3 * c=_1 o_ * 0.9000 2 180.
- 2.0 3 * c=_1 op_ * 4.0000 2 180.
- 2.0 3 * c=_1 s_ * 1.5000 2 180.
- 2.0 3 * c=_1 sp_ * 6.0000 2 180.
- 2.0 3 * c=_1 si_ * 0.2110 3 0.
- 2.0 3 * c=_1 p_ * 1.2500 2 180.
- 2.0 3 * c=_2 o_ * 0.9000 2 180.
- 2.0 3 * c=_2 op_ * 4.0000 2 180.
- 2.0 3 * c=_2 s_ * 1.5000 2 180.
- 2.0 3 * c=_2 sp_ * 6.0000 2 180.
- 2.0 3 * c=_2 si_ * 0.2110 3 0.
- 2.0 3 * c=_2 p_ * 1.2500 2 180.
- 2.0 3 * c=_3 o_ * 0.9000 2 180.
- 2.0 3 * c=_3 op_ * 4.0000 2 180.
- 2.0 3 * c=_3 s_ * 1.5000 2 180.
- 2.0 3 * c=_3 sp_ * 6.0000 2 180.
- 2.0 3 * c=_3 si_ * 0.2110 3 0.
- 2.0 3 * c=_3 p_ * 1.2500 2 180.
- 2.0 2 * c+_ n_ * 3.4000 2 180.
- 2.0 2 * ct_ ct_ * 0.0000 0 0.
- 2.0 2 * ct_ na_ * 0.0000 0 0.
- 2.0 2 * ct_ n_ * 0.0000 0 0.
- 2.0 2 * ct_ np_ * 0.0000 0 0.
- 2.0 2 * ct_ o_ * 0.0000 0 0.
- 2.0 2 * ct_ s_ * 0.0000 0 0.
- 2.0 2 * ct_ si_ * 0.0000 0 0.
- 2.0 2 * na_ na_ * 0.2500 3 0.
- 2.0 2 * na_ n_ * 0.0000 0 0.
- 2.0 2 * na_ np_ * 0.0000 0 0.
- 2.0 2 * na_ n=_ * 0.0000 0 0.
- 2.0 3 * na_ n=_1 * 0.0000 0 0.
- 2.0 3 * na_ n=_2 * 0.0000 0 0.
- 2.0 3 * na_ n=_3 * 0.0000 0 0.
- 2.0 2 * na_ o_ * 0.0975 3 0.
- 2.0 2 * na_ s_ * 0.0975 3 0.
- 2.0 2 * na_ si_ * 0.0667 3 0.
- 2.0 2 * n_ n_ * 0.3750 2 180.
- 2.0 2 * n_ np_ * 0.7500 2 180.
- 2.0 2 * n_ np_ h_ 0.3750 2 180.
- 2.0 2 * n_ n=_ * 0.7500 2 180.
- 2.0 3 * n_ n=_1 * 0.7500 2 180.
- 2.0 3 * n_ n=_2 * 0.7500 2 180.
- 2.0 3 * n_ n=_3 * 0.7500 2 180.
- 2.0 2 * n_ o_ * 0.5000 2 180.
- 2.0 2 * n_ s_ * 0.5000 2 180.
- 2.0 2 * n_ si_ * 0.0000 0 0.
- 2.0 2 * np_ n=_ * 1.5000 2 180.
- 2.0 3 * np_ n=_1 * 1.5000 2 180.
- 2.0 3 * np_ n=_2 * 1.5000 2 180.
- 2.0 3 * np_ n=_3 * 1.5000 2 180.
- 2.0 2 * np_ np_ * 11.0000 2 180.
- 2.0 2 * np_ o_ * 1.0000 2 180.
- 2.0 2 * np_ op_ * 11.0000 2 180.
- 2.0 2 * np_ s_ * 1.0000 2 180.
- 2.0 2 * np_ sp_ * 10.0000 2 180.
- 2.0 2 * np_ si_ * 0.2500 2 180.
- 2.0 2 h_ np_ n=_ * 0.7500 2 180.
- 2.0 3 h_ np_ n=_1 * 0.7500 2 180.
- 2.0 3 h_ np_ n=_2 * 0.7500 2 180.
- 2.0 3 h_ np_ n=_3 * 0.7500 2 180.
- 2.0 2 h_ np_ np_ * 5.5000 2 180.
- 2.0 2 h_ np_ o_ * 0.5000 2 180.
- 2.0 2 h_ np_ op_ * 5.50000 2 180.
- 2.0 2 h_ np_ s_ * 0.5000 2 180.
- 2.0 2 h_ np_ sp_ * 5.5000 2 180.
- 2.0 2 h_ np_ si_ * 0.1250 2 180.
- 2.0 2 * n=_ n=_ * 15.0000 2 180.
- 2.0 3 * n=_3 n=_3 * 15.0000 2 180.
- 2.0 3 * n=_1 n=_3 * 15.0000 2 180.
- 2.0 3 * n=_2 n=_2 * 7.5000 2 180.
- 2.0 3 * n=_1 n=_1 * 1.5000 2 180.
- 2.0 3 * n=_1 n=_2 * 1.5000 2 180.
- 2.0 3 * n=_2 n=_3 * 1.5000 2 180.
- 2.0 2 * n=_ o_ * 0.7000 2 180.
- 2.0 2 * n=_ s_ * 0.7000 2 180.
- 2.0 2 * n=_ si_ * 0.2333 2 180.
- 2.0 3 * n=_1 o_ * 0.7000 2 180.
- 2.0 3 * n=_1 s_ * 0.7000 2 180.
- 2.0 3 * n=_1 si_ * 0.2333 2 180.
- 2.0 3 * n=_2 o_ * 0.7000 2 180.
- 2.0 3 * n=_2 s_ * 0.7000 2 180.
- 2.0 3 * n=_2 si_ * 0.2333 2 180.
- 2.0 3 * n=_3 o_ * 0.7000 2 180.
- 2.0 3 * n=_3 s_ * 0.7000 2 180.
- 2.0 3 * n=_3 si_ * 0.2333 2 180.
- 2.0 8 * o_ o_ * 5.0000 2 0.
- 2.0 8 * o_ s_ * 5.0000 2 0.
- 2.0 2 * o_ si_ * 0.3333 3 0.
- 2.0 2 * o_ p_ * 0.3750 3 0.
- 2.0 2 * s_ s_ * 5.5000 2 0.
- 2.0 2 * s_ si_ * 0.2333 3 0.
- 2.0 2 * s_ p_ * 0.3750 3 0.
- 2.0 2 * si_ si_ * 0.1667 3 0.
- 2.0 2 * si_ p_ * 0.0000 3 0.
-
-
-
-
-
-
-
-#wilson_out_of_plane cff91_auto
-
-> E = K * (Chi - Chi0)^2
-
-!Ver Ref I J K L K Chi0
-!---- --- ---- ---- ---- ---- ------- ----
- 2.0 1 * c'_ * * 36.0000 0.0
- 2.0 1 * cp_ * * 10.0000 0.0
- 2.0 1 * c=_ * * 2.0568 0.0
- 2.0 1 * c+_ * * 54.4060 0.0
- 2.0 1 * na_ * * 0.0000 0.0
- 2.0 1 * n_ * * 0.1000 0.0
- 2.0 1 * np_ * * 5.5000 0.0
- 2.0 1 * n=_ * * 0.5000 0.0
- 2.0 1 * nr_ * * 1.0035 0.0
- 2.0 1 * o_ * * 0.0000 0.0
- 2.0 1 * s_ * * 0.0000 0.0
- 2.0 1 * p_ * * 0.0000 0.0
-
-
-
-
-#nonbond(9-6) cff91
-
-> E = eps(ij) [2(r(ij)*/r(ij))**9 - 3(r(ij)*/r(ij))**6]
-> where r(ij)* = [(r(i)**6 + r(j)**6))/2]**(1/6)
->
-> eps(ij) = 2 sqrt(eps(i) * eps(j)) *
-> r(i)^3 * r(j)^3/[r(i)^6 + r(j)^6]
-
-@combination sixth-power
-@type r-eps
-
-!Ver Ref I r eps
-!---- --- ---- --------- ---------
- 2.0 1 c 4.0100 0.0540
- 2.0 4 c* 3.3080 0.1200
- 2.0 1 c' 3.3080 0.1200
- 2.0 1 cp 4.0100 0.0640
- 2.0 1 c= 4.0100 0.0640
- 2.0 3 c=1 4.0100 0.0640
- 2.0 3 c=2 4.0100 0.0640
- 2.0 1 c- 3.9080 0.1200
- 2.0 1 c+ 3.3080 0.1200
- 2.0 1 cr 3.3080 0.1200
- 2.0 1 na 4.0700 0.0650
- 2.0 1 n 4.0700 0.1060
- 2.0 1 nr 4.0700 0.1060
- 2.0 1 np 3.5700 0.0410
- 2.0 1 nh 4.0700 0.1340
- 2.0 1 nn 4.0700 0.0650
- 2.0 1 n= 4.1210 0.0620
- 2.0 3 n=1 4.1210 0.0620
- 2.0 3 n=2 4.1210 0.0620
- 2.0 1 n+ 3.2620 0.0650
- 2.0 1 o 3.5350 0.2400
- 2.0 1 o* 3.6080 0.2740
- 2.0 1 o' 3.5350 0.2670
- 2.0 1 op 3.5350 0.1090
- 2.0 1 o- 3.5960 0.1670
- 2.0 1 s 4.0270 0.0710
- 2.0 1 sp 4.0270 0.0710
- 2.0 1 h 2.9950 0.0200
- 2.0 1 h* 1.0980 0.0130
- 2.0 1 h+ 1.0980 0.0130
- 2.0 2 p 4.2950 0.2150
- 2.0 2 f 3.2850 0.3050
- 2.0 2 cl 3.9150 0.3050
- 2.0 2 Cl 4.0000 0.4000
- 2.0 2 br 4.2150 0.3050
- 2.0 2 Br 4.3000 0.3600
- 2.0 2 i 4.8000 0.4000
- 2.0 2 si 4.4350 0.0950
- 2.0 2 Na 3.1440 0.5000
- 2.0 2 ca+ 3.4720 0.0500
-
-#bond_increments cff91
-
-!Ver Ref I J DeltaIJ DeltaJI
-!---- --- ---- ---- ------- -------
- 1.0 1 c c 0.0000 0.0000
- 1.0 4 c* c 0.0000 0.0000
- 1.0 1 c' c 0.0000 0.0000
- 1.0 1 cp c 0.0000 0.0000
- 1.0 1 c= c 0.0000 0.0000
- 2.0 3 c=1 c 0.0000 0.0000
- 2.0 3 c=2 c 0.0000 0.0000
- 1.0 1 cr c 0.0000 0.0000
- 1.0 1 c- c 0.2300 -0.2300
- 1.0 1 ct c -0.0400 0.0400
- 2.0 6 ct2 c -0.0400 0.0400
- 1.0 1 na c -0.0827 0.0827
- 1.0 1 n c -0.2108 0.2108
- 1.0 2 nn c -0.2108 0.2108
- 1.0 1 nr c -0.4802 0.4802
- 1.0 2 np c -0.1100 0.1100
- 1.0 2 nh c -0.0610 0.0610
- 1.0 1 n= c -0.3000 0.3000
- 2.0 3 n=1 c -0.3000 0.3000
- 2.0 3 n=2 c -0.3000 0.3000
- 1.0 1 n+ c -0.1571 0.4071
- 1.0 2 nt c -0.3640 0.3640
- 1.0 1 o c -0.1133 0.1133
- 2.0 2 op c -0.3957 0.3957
- 1.0 1 s c -0.0650 0.0650
- 2.0 2 s' c -0.1180 0.1180
- 2.0 2 sp c -0.1180 0.1180
- 1.0 1 h c 0.0530 -0.0530
- 2.0 2 p c -0.0110 0.0110
- 2.0 2 f c -0.2750 0.2750
- 2.0 2 cl c -0.2260 0.2260
- 2.0 2 br c -0.1920 0.1920
- 2.0 2 i c -0.1120 0.1120
- 2.0 2 si c 0.1767 -0.1767
- 2.0 2 c' c' 0.0000 0.0000
- 2.0 4 c* c' 0.0000 0.0000
- 2.0 4 c* c* 0.0000 0.0000
- 2.0 2 cp c' 0.0000 0.0000
- 2.0 2 c= c' 0.0000 0.0000
- 2.0 3 c=1 c' 0.0000 0.0000
- 2.0 3 c=2 c' 0.0000 0.0000
- 2.0 2 c- c' 0.1368 -0.1368
- 2.0 2 ct c' 0.0927 -0.0927
- 2.0 6 ct2 c' 0.0927 -0.0927
- 1.0 1 n c' 0.0000 0.0000
- 2.0 2 nn c' -0.0362 0.0362
- 2.0 2 np c' -0.0362 0.0362
- 2.0 2 nh c' 0.1422 -0.1422
- 2.0 2 n= c' -0.0362 0.0362
- 2.0 3 n=1 c' -0.0362 0.0362
- 2.0 3 n=2 c' -0.0362 0.0362
- 2.0 2 n+ c' 0.1169 0.1331
- 2.0 2 nt c' -0.1641 0.1641
- 2.0 4 cp c* 0.0000 0.0000
- 2.0 4 c= c* 0.0000 0.0000
- 2.0 4 c=1 c* 0.0000 0.0000
- 2.0 4 c=2 c* 0.0000 0.0000
- 2.0 4 c- c* 0.1368 -0.1368
- 2.0 4 ct c* 0.0927 -0.0927
- 2.0 6 ct2 c* 0.0927 -0.0927
- 1.0 4 n c* 0.0000 0.0000
- 2.0 4 nn c* -0.0362 0.0362
- 2.0 4 np c* -0.0362 0.0362
- 2.0 4 nh c* 0.1422 -0.1422
- 2.0 4 n= c* -0.0362 0.0362
- 2.0 4 n=1 c* -0.0362 0.0362
- 2.0 4 n=2 c* -0.0362 0.0362
- 2.0 4 n+ c* 0.1169 0.1331
- 2.0 4 nt c* -0.1641 0.1641
- 1.0 1 o c' -0.0030 0.0030
- 1.0 4 o c* -0.0030 0.0030
- 1.0 1 o' c' -0.3964 0.3964
- 1.0 4 o' c* -0.3964 0.3964
- 1.0 1 op c' -0.0283 0.0283
- 1.0 1 sp c' 0.0130 -0.0130
- 2.0 2 s c' 0.0140 -0.0140
- 2.0 2 s' c' 0.0000 0.0000
- 1.0 4 op c* -0.0283 0.0283
- 1.0 4 sp c* 0.0130 -0.0130
- 2.0 4 s c* 0.0140 -0.0140
- 2.0 4 s' c* 0.0000 0.0000
- 1.0 1 h c' 0.0456 -0.0456
- 1.0 4 h c* 0.0456 -0.0456
- 2.0 2 p c' 0.2396 -0.2396
- 2.0 2 f c' -0.1300 0.1300
- 2.0 2 cl c' -0.1020 0.1020
- 2.0 2 br c' -0.0800 0.0800
- 2.0 2 i c' 0.1291 -0.1291
- 2.0 2 si c' 0.4405 -0.4405
- 2.0 4 p c* 0.2396 -0.2396
- 2.0 4 f c* -0.1300 0.1300
- 2.0 4 cl c* -0.1020 0.1020
- 2.0 4 br c* -0.0800 0.0800
- 2.0 4 i c* 0.1291 -0.1291
- 2.0 4 si c* 0.4405 -0.4405
- 1.0 1 cp cp 0.0000 0.0000
- 2.0 2 c= cp 0.0000 0.0000
- 2.0 3 c=1 cp 0.0000 0.0000
- 2.0 3 c=2 cp 0.0000 0.0000
- 2.0 2 c- cp -0.0424 0.0424
- 2.0 2 ct cp -0.0852 0.0852
- 2.0 6 ct2 cp -0.0852 0.0852
- 1.0 1 na cp 0.0000 0.0000
- 1.0 1 n cp 0.0000 0.0000
- 2.0 2 n+ cp -0.0489 0.2989
- 1.0 1 nn cp -0.0827 0.0827
- 1.0 1 np cp -0.2405 0.2405
- 1.0 1 nh cp 0.0500 -0.0500
- 2.0 2 n= cp -0.1993 0.1993
- 2.0 3 n=1 cp -0.1993 0.1993
- 2.0 3 n=2 cp -0.1993 0.1993
- 1.0 1 o cp -0.0265 0.0265
- 2.0 2 o' cp -0.3964 0.3964
- 1.0 1 op cp -0.0283 0.0283
- 1.0 1 sp cp 0.0130 -0.0130
- 2.0 2 s cp 0.0120 -0.0120
- 2.0 2 s' cp -0.0732 0.0732
- 1.0 1 h cp 0.1268 -0.1268
- 1.0 2 p cp 0.0380 -0.0380
- 2.0 2 f cp -0.1300 0.1300
- 2.0 2 cl cp -0.1020 0.1020
- 2.0 2 br cp -0.0800 0.0800
- 2.0 2 i cp -0.0642 0.0642
- 2.0 2 si cp 0.2270 -0.2270
- 2.0 1 c= c= 0.0000 0.0000
- 2.0 3 c=1 c= 0.0000 0.0000
- 2.0 3 c=2 c= 0.0000 0.0000
- 2.0 3 c=1 c=1 0.0000 0.0000
- 2.0 3 c=1 c=2 0.0000 0.0000
- 2.0 3 c=2 c=2 0.0000 0.0000
- 2.0 2 ct c= -0.0852 0.0852
- 2.0 6 ct2 c= -0.0852 0.0852
- 1.0 1 na c= 0.0000 0.0000
- 1.0 1 n c= 0.0000 0.0000
- 2.0 2 nn c= 0.0000 0.0000
- 2.0 2 n+ c= -0.0489 0.2989
- 1.0 1 np c= 0.0000 0.0000
- 1.0 1 nh c= 0.0000 0.0000
- 2.0 2 n= c= -0.3000 0.3000
- 2.0 2 n=1 c= -0.3000 0.3000
- 2.0 2 n=2 c= -0.3000 0.3000
- 2.0 3 n= c=1 -0.3000 0.3000
- 2.0 3 n=1 c=1 -0.3000 0.3000
- 2.0 3 n=2 c=1 -0.3000 0.3000
- 2.0 3 n= c=2 -0.3000 0.3000
- 2.0 3 n=1 c=2 -0.3000 0.3000
- 2.0 3 n=2 c=2 -0.3000 0.3000
- 1.0 1 o c= -0.0265 0.0265
- 2.0 2 op c= -0.3583 0.3583
- 2.0 2 o' c= -0.3583 0.3583
- 2.0 2 s c= 0.0120 -0.0120
- 2.0 2 sp c= -0.0732 0.0732
- 2.0 2 s' c= -0.0732 0.0732
- 1.0 1 h c= 0.1268 -0.1268
- 2.0 2 p c= 0.0380 -0.0380
- 2.0 2 f c= -0.1300 0.1300
- 2.0 2 cl c= -0.1020 0.1020
- 2.0 2 br c= -0.0800 0.0800
- 2.0 2 i c= -0.0642 0.0642
- 2.0 2 si c= 0.2270 -0.2270
- 2.0 3 ct c=1 -0.0852 0.0852
- 2.0 6 ct2 c=1 -0.0852 0.0852
- 2.0 3 na c=1 0.0000 0.0000
- 2.0 3 n c=1 0.0000 0.0000
- 2.0 3 nn c=1 0.0000 0.0000
- 2.0 3 n+ c=1 -0.0489 0.2989
- 2.0 3 np c=1 0.0000 0.0000
- 2.0 3 nh c=1 0.0000 0.0000
- 2.0 3 o c=1 -0.0265 0.0265
- 2.0 3 op c=1 -0.3583 0.3583
- 2.0 3 o' c=1 -0.3583 0.3583
- 2.0 3 s c=1 0.0120 -0.0120
- 2.0 3 sp c=1 -0.0732 0.0732
- 2.0 3 s' c=1 -0.0732 0.0732
- 2.0 3 h c=1 0.1268 -0.1268
- 2.0 3 p c=1 0.0380 -0.0380
- 2.0 3 f c=1 -0.1300 0.1300
- 2.0 3 cl c=1 -0.1020 0.1020
- 2.0 3 br c=1 -0.0800 0.0800
- 2.0 3 i c=1 -0.0642 0.0642
- 2.0 3 si c=1 0.2270 -0.2270
- 2.0 3 ct c=2 -0.0852 0.0852
- 2.0 6 ct2 c=2 -0.0852 0.0852
- 1.0 3 na c=2 0.0000 0.0000
- 2.0 3 n c=2 0.0000 0.0000
- 2.0 3 nn c=2 0.0000 0.0000
- 2.0 3 n+ c=2 -0.0489 0.2989
- 2.0 3 np c=2 0.0000 0.0000
- 2.0 3 nh c=2 0.0000 0.0000
- 2.0 3 o c=2 -0.0265 0.0265
- 2.0 3 op c=2 -0.3583 0.3583
- 2.0 3 o' c=2 -0.3583 0.3583
- 2.0 3 s c=2 0.0120 -0.0120
- 2.0 3 sp c=2 -0.0732 0.0732
- 2.0 3 s' c=2 -0.0732 0.0732
- 2.0 3 h c=2 0.1268 -0.1268
- 2.0 3 p c=2 0.0380 -0.0380
- 2.0 3 f c=2 -0.1300 0.1300
- 2.0 3 cl c=2 -0.1020 0.1020
- 2.0 3 br c=2 -0.0800 0.0800
- 2.0 3 i c=2 -0.0642 0.0642
- 2.0 3 si c=2 0.2270 -0.2270
- 1.0 1 n= cr -0.4000 0.4000
- 2.0 3 n=1 cr -0.4000 0.4000
- 2.0 3 n=2 cr -0.4000 0.4000
- 2.0 2 nr cr -0.0000 0.0000
- 1.0 1 o- c- -0.5337 0.0337
- 1.0 1 h c- 0.0530 -0.0530
- 2.0 2 c- c- 0.0000 0.0000
- 2.0 2 ct c- -0.0432 0.0432
- 2.0 6 ct2 c- -0.0432 0.0432
- 2.0 2 n c- -0.1607 0.1607
- 2.0 2 n+ c- -0.0097 0.2597
- 2.0 2 nn c- -0.1607 0.1607
- 2.0 2 np c- -0.1607 0.1607
- 2.0 2 n= c- -0.1607 0.1607
- 2.0 3 n=1 c- -0.1607 0.1607
- 2.0 3 n=2 c- -0.1607 0.1607
- 2.0 2 nh c- 0.0176 -0.0176
- 2.0 2 o c- -0.1012 0.1012
- 2.0 2 op c- -0.3241 0.3241
- 2.0 2 o' c- -0.3241 0.3241
- 2.0 2 s c- 0.0087 -0.0087
- 2.0 2 s- c- -0.3777 -0.1223
- 2.0 2 p c- 0.0857 -0.0857
- 2.0 2 f c- -0.2241 0.2241
- 2.0 2 cl c- -0.0747 0.0747
- 2.0 2 br c- -0.0281 0.0281
- 2.0 2 i c- -0.0185 0.0185
- 2.0 2 si c- 0.2775 -0.2775
- 1.0 1 nr c+ 0.0680 0.2653
- 1.0 1 ct ct 0.0000 0.0000
- 1.0 6 ct2 ct2 0.0000 0.0000
- 2.0 2 na ct 0.0636 -0.0636
- 2.0 2 n ct -0.1204 0.1204
- 2.0 2 nn ct -0.0920 0.0920
- 2.0 2 n+ ct 0.1508 0.0992
- 2.0 2 nt ct -0.2454 0.2454
- 2.0 2 np ct -0.1204 0.1204
- 2.0 2 nh ct 0.0568 -0.0568
- 2.0 2 n= ct -0.1204 0.1204
- 2.0 3 n=1 ct -0.1204 0.1204
- 2.0 3 n=2 ct -0.1204 0.1204
- 2.0 2 o ct -0.0675 0.0675
- 2.0 2 op ct -0.2874 0.2874
- 2.0 2 o' ct -0.2874 0.2874
- 2.0 2 s ct 0.0581 -0.0581
- 2.0 2 sp ct 0.0135 -0.0135
- 2.0 2 s' ct 0.0135 -0.0135
- 2.0 2 p ct 0.1335 -0.1335
- 2.0 2 h ct 0.2052 -0.2052
- 2.0 2 f ct -0.1873 0.1873
- 2.0 2 cl ct -0.0319 0.0319
- 2.0 2 br ct 0.0173 -0.0173
- 2.0 2 i ct 0.0281 -0.0281
- 2.0 6 na ct2 0.0636 -0.0636
- 2.0 6 n ct2 -0.1204 0.1204
- 2.0 6 nn ct2 -0.0920 0.0920
- 2.0 6 n+ ct2 0.1508 0.0992
- 2.0 2 nt ct2 -0.2454 0.2454
- 2.0 6 np ct2 -0.1204 0.1204
- 2.0 6 nh ct2 0.0568 -0.0568
- 2.0 6 n= ct2 -0.1204 0.1204
- 2.0 6 n=1 ct2 -0.1204 0.1204
- 2.0 6 n=2 ct2 -0.1204 0.1204
- 2.0 6 o ct2 -0.0675 0.0675
- 2.0 6 op ct2 -0.2874 0.2874
- 2.0 6 o' ct2 -0.2874 0.2874
- 2.0 6 s ct2 0.0581 -0.0581
- 2.0 6 sp ct2 0.0135 -0.0135
- 2.0 6 s' ct2 0.0135 -0.0135
- 2.0 6 p ct2 0.1335 -0.1335
- 2.0 6 h ct2 0.2052 -0.2052
- 2.0 6 f ct2 -0.1873 0.1873
- 2.0 6 cl ct2 -0.0319 0.0319
- 2.0 6 br ct2 0.0173 -0.0173
- 2.0 6 i ct2 0.0281 -0.0281
- 2.0 6 si ct2 0.3266 -0.3266
- 2.0 2 na na 0.0000 0.0000
- 2.0 2 n na -0.0742 0.0742
- 2.0 2 nn na -0.0371 0.0371
- 2.0 2 np na -0.0742 0.0742
- 2.0 2 nh na 0.0919 -0.0919
- 2.0 2 n+ na 0.0850 0.1650
- 2.0 2 nt na -0.1927 0.1927
- 2.0 2 n= na -0.0742 0.0742
- 2.0 3 n=1 na -0.0742 0.0742
- 2.0 3 n=2 na -0.0742 0.0742
- 2.0 2 o na -0.0254 0.0254
- 2.0 2 op na -0.2369 0.2369
- 2.0 2 o' na -0.2369 0.2369
- 2.0 2 s na 0.0966 -0.0966
- 2.0 2 sp na 0.0551 -0.0551
- 2.0 2 s' na 0.0551 -0.0551
- 2.0 2 p na 0.2518 -0.2518
- 2.0 2 f na -0.1415 0.1415
- 2.0 2 cl na 0.0117 -0.0117
- 2.0 2 br na 0.0601 -0.0601
- 2.0 2 i na 0.0714 -0.0714
- 2.0 2 si na 0.3501 -0.3501
- 1.0 1 h* na 0.2487 -0.2487
- 2.0 2 n n 0.0000 0.0000
- 2.0 2 nn n 0.0000 0.0000
- 2.0 2 np n 0.0000 0.0000
- 2.0 2 nh n 0.1637 -0.1637
- 2.0 2 n= n 0.0000 0.0000
- 2.0 3 n=1 n 0.0000 0.0000
- 2.0 3 n=2 n 0.0000 0.0000
- 2.0 2 n+ n 0.1617 0.0883
- 2.0 2 nt n -0.1186 0.1186
- 2.0 2 o n 0.0427 -0.0427
- 2.0 2 op n -0.1684 0.1684
- 2.0 2 o' n -0.1684 0.1684
- 2.0 2 s n 0.1753 -0.1753
- 2.0 2 sp n 0.1346 -0.1346
- 2.0 2 s' n 0.1346 -0.1346
- 1.0 1 h* n 0.4395 -0.4395
- 2.0 2 p n 0.3359 -0.3359
- 2.0 2 f n -0.0731 0.0731
- 2.0 2 cl n 0.0897 -0.0897
- 2.0 2 br n 0.1422 -0.1422
- 2.0 2 i n 0.1554 -0.1554
- 2.0 2 si n 0.4368 -0.4368
- 2.0 2 nn nn 0.0000 0.0000
- 2.0 2 np nn 0.0000 0.0000
- 2.0 2 nh nn 0.1637 -0.1637
- 2.0 2 n= nn 0.0000 0.0000
- 2.0 3 n=1 nn 0.0000 0.0000
- 2.0 3 n=2 nn 0.0000 0.0000
- 2.0 2 n+ nn 0.1617 0.0883
- 2.0 2 nt nn -0.1186 0.1186
- 2.0 2 o nn 0.0427 -0.0427
- 2.0 2 op nn -0.1684 0.1684
- 2.0 2 o' nn -0.1684 0.1684
- 2.0 2 s nn 0.1753 -0.1753
- 2.0 2 sp nn 0.1346 -0.1346
- 2.0 2 s' nn 0.1346 -0.1346
- 1.0 1 h* nn 0.2487 -0.2487
- 2.0 2 p nn 0.3359 -0.3359
- 2.0 2 f nn -0.0731 0.0731
- 2.0 2 cl nn 0.0897 -0.0897
- 2.0 2 br nn 0.1422 -0.1422
- 2.0 2 i nn 0.1554 -0.1554
- 2.0 2 si nn 0.4368 -0.4368
- 1.0 1 np np 0.0000 0.0000
- 1.0 1 nh np -0.2823 0.2823
- 2.0 2 n= np 0.0000 0.0000
- 2.0 3 n=1 np 0.0000 0.0000
- 2.0 3 n=2 np 0.0000 0.0000
- 2.0 2 n+ np 0.1617 0.0883
- 2.0 2 nt np -0.1186 0.1186
- 2.0 2 o np 0.0427 -0.0427
- 2.0 2 op np -0.1684 0.1684
- 2.0 2 o' np -0.1684 0.1684
- 2.0 2 o- np -0.1684 0.1684
- 2.0 2 s np 0.1753 -0.1753
- 2.0 2 sp np 0.1346 -0.1346
- 2.0 2 s' np 0.1346 -0.1346
- 2.0 2 h* np 0.3278 -0.3278
- 2.0 2 p np 0.3359 -0.3359
- 2.0 2 f np -0.0731 0.0731
- 2.0 2 cl np 0.0897 -0.0897
- 2.0 2 br np 0.1422 -0.1422
- 2.0 2 i np 0.1554 -0.1554
- 2.0 2 si np 0.4368 -0.4368
- 2.0 2 nh nh 0.0000 0.0000
- 2.0 2 n= nh -0.1637 0.1637
- 2.0 3 n=1 nh -0.1637 0.1637
- 2.0 3 n=2 nh -0.1637 0.1637
- 2.0 2 n+ nh -0.0044 0.2544
- 2.0 2 nt nh -0.2783 0.2783
- 2.0 2 o nh -0.1090 0.1090
- 2.0 2 op nh -0.3148 0.3148
- 2.0 2 o' nh -0.3148 0.3148
- 2.0 2 s nh -0.0046 0.0046
- 2.0 2 sp nh -0.0454 0.0454
- 2.0 2 s' nh -0.0454 0.0454
- 1.0 1 h* nh 0.3925 -0.3925
- 1.0 1 hi nh 0.3925 0.1075
- 2.0 2 p nh 0.1375 -0.1375
- 2.0 2 f nh -0.2220 0.2220
- 2.0 2 cl nh -0.0854 0.0854
- 2.0 2 br nh -0.0438 0.0438
- 2.0 2 i nh -0.0356 0.0358
- 2.0 2 si nh 0.2278 -0.2278
- 2.0 2 n= n= 0.0000 0.0000
- 2.0 3 n=1 n= 0.0000 0.0000
- 2.0 3 n=2 n= 0.0000 0.0000
- 2.0 3 n=1 n=1 0.0000 0.0000
- 2.0 3 n=2 n=2 0.0000 0.0000
- 2.0 3 n=1 n=2 0.0000 0.0000
- 2.0 2 n+ n= 0.1617 0.0883
- 2.0 2 nt n= -0.1186 0.1186
- 2.0 2 nt n=1 -0.1186 0.1186
- 2.0 2 nt n=2 -0.1186 0.1186
- 2.0 2 o n= 0.0427 -0.0427
- 2.0 2 op n= -0.1684 0.1684
- 2.0 2 o' n= -0.1684 0.1684
- 2.0 2 o- n= -0.1684 0.1684
- 2.0 2 s n= 0.1753 -0.1753
- 2.0 2 sp n= 0.1346 -0.1346
- 2.0 2 s' n= 0.1346 -0.1346
- 2.0 2 h* n= 0.3278 -0.3278
- 2.0 2 p n= 0.3359 -0.3359
- 2.0 2 f n= -0.0731 0.0731
- 2.0 2 cl n= 0.0897 -0.0897
- 2.0 2 br n= 0.1422 -0.1422
- 2.0 2 i n= 0.1554 -0.1554
- 2.0 2 si n= 0.4368 -0.4368
- 2.0 3 n+ n=1 0.1617 0.0883
- 2.0 3 o n=1 0.0427 -0.0427
- 2.0 3 op n=1 -0.1684 0.1684
- 2.0 3 o' n=1 -0.1684 0.1684
- 2.0 3 s n=1 0.1753 -0.1753
- 2.0 3 sp n=1 0.1346 -0.1346
- 2.0 3 s' n=1 0.1346 -0.1346
- 2.0 3 h* n=1 0.3278 -0.3278
- 2.0 3 p n=1 0.3359 -0.3359
- 2.0 3 f n=1 -0.0731 0.0731
- 2.0 3 cl n=1 0.0897 -0.0897
- 2.0 3 br n=1 0.1422 -0.1422
- 2.0 3 i n=1 0.1554 -0.1554
- 2.0 3 si n=1 0.4368 -0.4368
- 2.0 3 n+ n=2 0.1617 0.0883
- 2.0 3 o n=2 0.0427 -0.0427
- 2.0 3 op n=2 -0.1684 0.1684
- 2.0 3 s n=2 0.1753 -0.1753
- 2.0 3 sp n=2 0.1346 -0.1346
- 2.0 3 o' n=2 -0.1684 0.1684
- 2.0 3 s' n=2 0.1346 -0.1346
- 2.0 3 h* n=2 0.3278 -0.3278
- 2.0 3 p n=2 0.3359 -0.3359
- 2.0 3 f n=2 -0.0731 0.0731
- 2.0 3 cl n=2 0.0897 -0.0897
- 2.0 3 br n=2 0.1422 -0.1422
- 2.0 3 i n=2 0.1554 -0.1554
- 2.0 3 si n=2 0.4368 -0.4368
- 2.0 2 n+ n+ 0.0000 0.0000
- 2.0 2 o n+ 0.1250 0.1250
- 2.0 2 op n+ -0.0918 0.3418
- 2.0 2 o' n+ -0.0918 0.3418
- 2.0 2 s n+ 0.2755 -0.0255
- 2.0 2 sp n+ 0.2341 0.0159
- 2.0 2 s' n+ 0.2341 0.0159
- 1.0 1 h+ n+ 0.2800 -0.0300
- 2.0 2 p n+ 0.4494 -0.1994
- 2.0 2 f n+ 0.0062 0.2438
- 2.0 2 cl n+ 0.1858 0.0642
- 2.0 2 br n+ 0.2452 0.0048
- 2.0 2 i n+ 0.2615 -0.0115
- 2.0 2 si n+ 0.5583 -0.3083
- 1.0 1 h* nr 0.4068 -0.4068
- 2.0 2 nt nt 0.0000 0.0000
- 2.0 2 o nt 0.1523 -0.1523
- 2.0 2 op nt -0.0585 0.0585
- 2.0 2 o' nt -0.0585 0.0585
- 2.0 2 s nt 0.3010 -0.3010
- 2.0 2 sp nt 0.2612 -0.2612
- 2.0 2 s' nt 0.2612 -0.2612
- 2.0 2 p nt 0.4691 -0.4691
- 2.0 2 h nt 0.4688 -0.4688
- 2.0 2 f nt 0.0367 -0.0367
- 2.0 2 cl nt 0.2141 -0.2141
- 2.0 2 br nt 0.2727 -0.2727
- 2.0 2 i nt 0.2889 -0.2889
- 2.0 2 si nt 0.5738 -0.5738
- 1.0 1 h* o* 0.3991 -0.3991
- 1.0 1 h* o 0.4241 -0.4241
- 2.0 2 o o 0.0000 0.0000
- 2.0 2 op o -0.1962 0.1962
- 2.0 2 o' o -0.1962 0.1962
- 2.0 2 s o 0.1143 -0.1143
- 2.0 2 sp o 0.0766 -0.0766
- 2.0 2 s' o 0.0766 -0.0766
- 2.0 2 p o 0.2548 -0.2548
- 2.0 2 f o -0.1077 0.1077
- 2.0 2 cl o 0.0367 -0.0367
- 2.0 2 br o 0.0818 -0.0818
- 2.0 2 i o 0.0924 -0.0924
- 2.0 2 si o 0.3425 -0.3425
- 2.0 2 op op 0.0000 0.0000
- 2.0 2 o' op 0.0000 0.0000
- 2.0 2 s op 0.3386 -0.3386
- 2.0 2 sp op 0.3024 -0.3024
- 2.0 2 s' op 0.3024 -0.3024
- 2.0 2 p op 0.4933 -0.4933
- 2.0 2 h op 0.4943 -0.4943
- 2.0 2 f op 0.0888 -0.0888
- 2.0 2 cl op 0.2585 -0.2585
- 2.0 2 br op 0.3140 -0.3140
- 2.0 2 i op 0.3297 -0.3297
- 2.0 2 si op 0.5883 -0.5883
- 2.0 2 o' o' 0.0000 0.0000
- 2.0 2 s o' 0.3386 -0.3386
- 2.0 2 sp o' 0.3024 -0.3024
- 2.0 2 s' o' 0.3024 -0.3024
- 2.0 2 p o' 0.4933 -0.4933
- 2.0 2 h o' 0.4943 -0.4943
- 2.0 2 f o' 0.0888 -0.0888
- 2.0 2 cl o' 0.2585 -0.2585
- 2.0 2 br o' 0.3140 -0.3140
- 2.0 2 i o' 0.3297 -0.3297
- 2.0 2 si o' 0.5883 -0.5883
- 2.0 2 p o- 0.3500 -0.8500
- 2.0 2 s s 0.0000 0.0000
- 2.0 2 sp s -0.0455 0.0455
- 2.0 2 s' s -0.0455 0.0455
- 2.0 2 p s 0.1600 -0.1600
- 2.0 2 h s 0.1392 -0.1392
- 2.0 2 f s -0.2380 0.2380
- 2.0 2 cl s -0.0898 0.0898
- 2.0 2 br s -0.0437 0.0437
- 2.0 2 i s -0.0345 0.0345
- 2.0 2 si s 0.2634 -0.2634
- 2.0 2 sp sp 0.0000 0.0000
- 2.0 2 s' sp 0.0000 0.0000
- 2.0 2 p sp 0.2106 -0.2106
- 2.0 2 h sp 0.1932 -0.1932
- 2.0 2 f sp -0.2011 0.2011
- 2.0 2 cl sp -0.0457 0.0457
- 2.0 2 br sp 0.0034 -0.0034
- 2.0 2 i sp 0.0140 -0.0140
- 2.0 2 si sp 0.3172 -0.3172
- 2.0 2 s' s' 0.0000 0.0000
- 2.0 2 p s' 0.2106 -0.2106
- 2.0 2 h s' 0.1932 -0.1932
- 2.0 2 f s' -0.2011 0.2011
- 2.0 2 cl s' -0.0457 0.0457
- 2.0 2 br s' 0.0034 -0.0034
- 2.0 2 i s' 0.0140 -0.0140
- 2.0 2 si s' 0.3172 -0.3172
- 2.0 2 p s- 0.1824 -0.6824
- 2.0 2 p p 0.0000 0.0000
- 2.0 2 h p -0.0356 0.0356
- 2.0 2 f p -0.3869 0.3869
- 2.0 2 cl p -0.2544 0.2544
- 2.0 2 br p -0.2156 0.2156
- 2.0 2 i p -0.2110 0.2110
- 2.0 2 si p 0.1069 -0.1069
- 2.0 2 h h 0.0000 0.0000
- 2.0 2 f h -0.3823 0.3823
- 2.0 2 cl h -0.2404 0.2404
- 2.0 2 br h -0.1978 0.1978
- 2.0 2 i h -0.1923 0.1923
- 2.0 2 si h 0.1537 -0.1537
- 2.0 2 f f 0.0000 0.0000
- 2.0 2 cl f 0.1589 -0.1589
- 2.0 2 br f 0.2099 -0.2099
- 2.0 2 i f 0.2234 -0.2234
- 2.0 2 si f 0.4789 -0.4789
- 2.0 2 cl cl 0.0000 0.0000
- 2.0 2 br cl 0.0507 -0.0507
- 2.0 2 i cl 0.0623 -0.0623
- 2.0 2 si cl 0.3598 -0.3598
- 2.0 2 br br 0.0000 0.0000
- 2.0 2 i br 0.0110 -0.0110
- 2.0 2 si br 0.3273 -0.3273
- 2.0 2 i i 0.0000 0.0000
- 2.0 2 si i 0.3263 -0.3263
- 2.0 2 si si 0.0000 0.0000
-
-#reference 1
-cff91 forcefield created
-December 1991
-@Author Biosym Technologies inc
-@Date 25-December-91
-
-#reference 2
-automatic parameter assignment included
-September 1992
-@Author Shenghua Shi
-@Date 17-August-92
-
-#reference 3
-for conjugated systems
-September 1992
-@Author Shenghua Shi
-@Date 17-August-92
-
-#reference 4
-atom type c" changed to c*
-September 1992
-@Author Shenghua Shi
-@Date 19-October-92
-
-#reference 5
-nonbond parameter for nt set equivalent to n=
-December 1992
-@Author Shenghua Shi
-@Date 04-December-92
-
-#reference 6
-add a new atom type ct2 for carbon in CO2
-July 1993
-@Author Shenghua Shi
-@Date 12-July-93
-
-#reference 7
-nonbond parameter for ct set equivalent to c=
-July 1993
-@Author Shenghua Shi
-@Date 12-July-93
-
-#reference 8
-the auto torison parameters for (* o_ o_ *) and (* o_ s_ *) changed
-from (1.00 3) to (5.00 2)
-July 1993
-@Author Shenghua Shi
-@Date 12-July-93
-
-#reference 9
-atom type ca+ is added into the equivalence Table
-July 1993
-@Author Shenghua Shi
-@Date 30-July-93
-
-#reference 10
-vdw parameter for nz is set equivalent to nt == n=
-September 93
-@Author Shenghua Shi
-@Date 23-September-93
-
-#reference 11
-vdw parameter for s' and s- have been set equivalent to sp
-April 94
-@Author Shenghua Shi
-@Date 06-April-94
-
-
-#end
-
-
diff --git a/tools/msi2lmp/biosym_frc_files/clayff.frc b/tools/msi2lmp/biosym_frc_files/clayff.frc
deleted file mode 100644
index bdc9c2c00442cb355980e95b9dcc250ad56715a1..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/biosym_frc_files/clayff.frc
+++ /dev/null
@@ -1,154 +0,0 @@
-!CLAYFF forcefield
-
-#atom_types cvff
-
-!Ver Ref Type Mass Element Connections Comment
-!---- --- ---- ---------- ------- -----------------------------------------
- 1.0 1 st 28.08550 Si 4
- 1.0 1 ao 26.98154 Al 6
- 1.0 1 at 26.98154 Al 4
- 1.0 1 mgo 24.30500 Mg 6
- 1.0 1 cao 40.08000 Ca 6
- 1.0 1 feo 55.84700 Fe 6
- 1.0 1 lio 6.941000 Li 6
- 1.0 1 ob 15.99940 O 2
- 1.0 1 obss 15.99940 O 3
- 1.0 1 obts 15.99940 O 2
- 1.0 1 obos 15.99940 O 2
- 1.0 1 ohs 15.99940 O 2
- 1.0 1 oh 15.99940 O 2
- 1.0 1 oh- 15.99940 O 1
- 1.0 1 o* 15.99940 O 2
- 1.0 1 ho 1.007970 H 1
- 1.0 1 h* 1.007970 H 1
- 1.0 1 Na 22.99000 Na 0
- 1.0 1 K 39.10 K 0
- 1.0 1 Cs 132.9100 Cs 0
- 1.0 1 Ca 40.07980 Ca 0
- 1.0 1 Ba 137.3300 Ba 0
- 1.0 1 Mg 24.3050 Mg 0
- 1.0 1 Sr 87.6200 Sr 0
- 1.0 1 Pb 207.2000 Pb 0
- 1.0 1 Cl 35.45300 Cl 0
-
-
-#equivalence cvff
-
-> Equivalence table for any variant of cvff
-
-! Equivalences
-! -----------------------------------------
-!Ver Ref Type NonB Bond Angle Torsion OOP
-!---- --- ---- ---- ---- ----- ------- ----
- 1.0 1 h h h h h h
-
-
-
-#auto_equivalence cvff_auto
-
-! Equivalences
-! -----------------------------------------
-!Ver Ref Type NonB Bond Bond Angle Angle Torsion Torsion OOP OOP
-! Inct End atom Apex atom End Atoms Center Atoms End Atom Center Atom
-!---- --- ---- ---- ------ ---- ---------- --------- --------- ----------- -------- -----------
- 2.0 18 h h h h_ h_ h_ h_ h_ h_ h_
-
-
-
-#hbond_definition cvff
-
-
-#morse_bond cvff
-
-> E = D * (1 - exp(-ALPHA*(R - R0)))^2
-
-!Ver Ref I J R0 D ALPHA
-!---- --- ---- ---- ------- -------- -------
- 2.3 23 no o- 1.2178 140.2486 2.0000
-
-
-
-#quadratic_bond cvff
-
-> E = K2 * (R - R0)^2
-
-!Ver Ref I J R0 K2
-!---- --- ---- ---- ------- --------
- 2.1 28 oh ho 1.0000 553.9350
- 2.1 28 ohs ho 1.0000 553.9350
-
-
-#quadratic_angle cvff
-
-> E = K2 * (Theta - Theta0)^2
-
-!Ver Ref I J K Theta0 K2
-!---- --- ---- ---- ---- -------- -------
- 2.3 23 cp cp c' 120.0000 34.6799
-
-
-
-#torsion_1 cvff_auto
-
-> E = Kphi * [ 1 + cos(n*Phi - Phi0) ]
-
-!Ver Ref I J K L Kphi n Phi0
-!---- --- ---- ---- ---- ---- ------- ------ -------
- 2.0 18 * c_ n3n_ * 0.0500 3 0.
-
-
-
-#out_of_plane cvff_auto
-
-> E = Kchi * [ 1 + cos(n*Chi - Chi0) ]
-
-!Ver Ref I J K L Kchi n Chi0
-!---- --- ---- ---- ---- ---- ------- ------ -------
- 2.0 18 * c'_ * * 10.0000 2 180.0000
-
-
-#nonbond(12-6) cvff
-
-@type A-B
-@combination geometric
-
-> E = Aij/r^12 - Bij/r^6
-> where Aij = sqrt( Ai * Aj )
-> Bij = sqrt( Bi * Bj )
-
-!Ver Ref I A B
-!---- --- ---- ----------- -----------
- 1.0 1 st 12.3645 0.00954
- 1.0 1 ao 196.1446 0.03230
- 1.0 1 at 12.3645 0.00954
- 1.0 1 mgo 1636.3265 0.07688
- 1.0 1 cao 17814.73 0.5987
- 1.0 1 feo 702.54 0.0504
- 1.0 1 lio 112.01 0.0201
- 1.0 1 ob 629358.0000 625.50000
- 1.0 1 obss 629358.0000 625.50000
- 1.0 1 obts 629358.0000 625.50000
- 1.0 1 obos 629358.0000 625.50000
- 1.0 1 ohs 629358.0000 625.50000
- 1.0 1 oh 629358.0000 625.50000
- 1.0 1 oh- 629358.0000 625.50000
- 1.0 1 o* 629358.0000 625.50000
- 1.0 1 ho 0.00000001 0.00000
- 1.0 1 h* 0.00000001 0.00000
- 1.0 1 Na 14763.1719 87.65132
- 1.0 1 K 754506.86 549.37
- 1.0 1 Cs 3998193.96 1264.63
- 1.0 1 Ca 125966.6068 224.46969
- 1.0 1 Ba 1799606.56 582.25
- 1.0 1 Mg 1369.00 69.22
- 1.0 1 Sr 1185860.37 688.73
- 1.0 1 Pb 861150.71 638.08
- 1.0 1 Cl 21081006.97 2905.31
-
-
-#bond_increments cvff
-
-!Ver Ref I J DeltaIJ DeltaJI
-!---- --- ---- ---- ------- -------
- 2.3 23 no o- 0.1684 -0.1684
-
diff --git a/tools/msi2lmp/biosym_frc_files/compass_published.frc b/tools/msi2lmp/biosym_frc_files/compass_published.frc
deleted file mode 100644
index 6c2e681b5cbdc992f77bf113c14fe7c319e5d66e..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/biosym_frc_files/compass_published.frc
+++ /dev/null
@@ -1,1381 +0,0 @@
-!BIOSYM forcefield 1
-
-#version compass_published.frc 1.1 30-Jun-09
-#version compass_published.frc 1.0 01-Jun-09
-
-#define compass
-
-!Ver Ref Function Label
-!---- --- --------------------------------- ------
- 1.0 1 atom_types compass
- 1.0 1 equivalence compass
- 1.0 1 quartic_bond compass
- 1.0 1 quartic_angle compass
- 1.0 1 bond-bond compass
- 1.0 1 bond-bond_1_3 compass
- 1.0 1 bond-angle compass
- 1.0 1 torsion_3 compass
- 1.0 1 end_bond-torsion_3 compass
- 1.0 1 middle_bond-torsion_3 compass
- 1.0 1 angle-torsion_3 compass
- 1.0 1 wilson_out_of_plane compass
- 1.0 1 angle-angle compass
- 1.0 1 angle-angle-torsion_1 compass
- 1.0 1 nonbond(9-6) compass
- 1.0 1 bond_increments compass
- 1.0 1 templates compass
-
-#atom_types compass
-
-> Atom type definitions for any variant of compass
-> Masses from CRC 1973/74 pages B-250.
-
-!Ver Ref Type Mass Element Comment
-!---- --- ---- ---------- ------- -----------------------------------------
- 1.0 5 ar 39.94400 Ar argon
- 1.0 1 c3a 12.01115 C aromatic carbon
- 1.0 5 c1o 12.01115 C carbon in CO
- 1.0 5 c2= 12.01115 C carbon in CO2 and CS2
- 1.0 7 c3' 12.01115 C carbonyl carbon [one polar substituent]
- 1.0 1 c4 12.01115 C generic sp3 carbon
- 1.0 8 c41o 12.01115 C carbon, sp3, in methanol
- 1.0 8 c43o 12.01115 C carbon, sp3 in secondary alcohols
- 1.0 1 c43 12.01115 C sp3 carbon with three heavy atoms attached
- 1.0 1 c44 12.01115 C sp3 carbon with four heavy atoms attached
- 1.0 3 c4o 12.01115 C alpha carbon
- 1.0 9 c4z 12.01115 C carbon, sp3, bonded to -N3
- 1.0 1 h1 1.00797 H nonpolar hydrogen
- 1.0 5 h1h 1.00797 H hydrogen in H2
- 1.0 3 h1o 1.00797 H strongly polar hydrogen, bonded to O,F
- 1.0 5 he 4.00300 He helium
- 1.0 5 kr 83.80000 Kr krypton
- 1.0 5 n1n 14.00670 N nitrogen in N2
- 1.0 5 n1o 14.00670 N nitrogen in NO
- 1.0 5 n1z 14.00670 N nitrogen, terminal atom in -N3
- 1.0 4 n2= 14.00670 N nitrogen
- 1.0 5 n2o 14.00670 N nitrogen in NO2
- 1.0 9 n2t 14.00670 N nitrogen, central atom in -N3
- 1.0 9 n2z 14.00670 N nitrogen, first atom in -N3
- 1.0 7 n3m 14.00670 N sp3 nitrogen in amides without hydrogen
- 1.0 6 n3o 14.00670 N nitrogen in nitro group
- 1.0 5 ne 20.18300 Ne neon
- 1.0 5 o1= 15.99940 O oxygen in NO2 and SO2 [and carbonyl]
- 1.0 5 o1=* 15.99940 O oxygen in CO2
- 1.0 6 o12 15.99940 O oxygen in nitro group (-NO2)
- 1.0 5 o1c 15.99940 O oxygen in CO
- 1.0 5 o1n 15.99940 O oxygen in NO
- 1.0 5 o1o 15.99940 O oxygen in O2
- 1.0 2 o2 15.99940 O generic oxygen with two bonds attached
- 1.0 3 o2e 15.99940 O ether oxygen
- 1.0 3 o2h 15.99940 O hydroxyl oxygen
- 1.0 6 o2n 15.99940 O oxygen in nitrates
- 1.0 7 o2s 15.99940 O ester oxygen
- 1.0 2 o2z 15.99940 O oxygen, in siloxanes and zeolites
- 1.0 4 p4= 30.97380 P phosphorous
- 1.0 5 s1= 32.06400 S sulfur in CS2
- 1.0 5 s2= 32.06400 S sulfur in SO2
- 1.0 2 si4 28.08600 Si generic silicon with four bonds attached
- 1.0 2 si4c 28.08600 Si a subset of si4, non-hydrogen atom attached [siloxanes]
- 1.0 5 xe 131.30000 Xe xenon
-
-
-#equivalence compass
-
-! Equivalences
-! -----------------------------------------
-!Ver Ref Type NonB Bond Angle Torsion OOP
-!---- --- ---- ---- ---- ----- ------- ----
- 1.0 5 ar ar ar ar ar ar
- 1.0 5 c1o c1o c1o c1o c1o c1o
- 1.0 5 c2= c2= c2= c2= c2= c2=
- 1.0 1 c3a c3a c3a c3a c3a c3a
- 1.0 7 c3' c3' c3' c3' c3' c3'
- 1.0 1 c4 c4 c4 c4 c4 c4
- 1.0 8 c41o c41o c4 c4 c4 c4
- 1.0 8 c43o c43o c4 c4 c4 c4
- 1.0 1 c43 c43 c4 c4 c4 c4
- 1.0 1 c44 c44 c4 c4 c4 c4
- 1.0 3 c4o c4o c4 c4 c4 c4
- 1.0 9 c4z c4z c4 c4 c4 c4
- 1.0 1 h1 h1 h1 h1 h1 h1
- 1.0 5 h1h h1h h1h h1 h1 h1
- 1.0 3 h1o h1o h1 h1 h1 h1
- 1.0 5 he he he he he he
- 1.0 5 kr kr kr kr kr kr
- 1.0 5 n1n n1n n1n n1n n1n n1n
- 1.0 5 n1o n1o n1o n1o n1o n1o
- 1.0 9 n1z n1z n1t n1t n1t n1t
- 1.0 4 n2= n2= n2= n2= n2= n2=
- 1.0 5 n2o n2o n2o n2o n2o n2o
- 1.0 9 n2t n2t n2t n2t n2t n2t
- 1.0 9 n2z n2z n2z n2z n2z n2z
- 1.0 7 n3m n3m n3m n3m n3m n3m
- 1.0 6 n3o n3o n3o n3o n3o n3o
- 1.0 5 ne ne ne ne ne ne
- 1.0 5 o1= o1= o1= o1= o1= o1=
- 1.0 5 o1=* o1=* o1= o1= o1= o1=
- 1.0 6 o12 o12 o1= o1= o1= o1=
- 1.0 5 o1c o1c o1c o1c o1c o1c
- 1.0 5 o1n o1n o1n o1n o1n o1n
- 1.0 5 o1o o1o o1o o1o o1o o1o
- 1.0 2 o2 o2 o2 o2 o2 o2
- 1.0 3 o2h o2h o2h o2 o2 o2
- 1.0 3 o2e o2e o2e o2 o2 o2
- 1.0 6 o2n o2n o2n o2n o2 o2
- 1.0 7 o2s o2s o2e o2 o2 o2
- 1.0 2 o2z o2z o2z o2z o2z o2z
- 1.0 4 p4= p4= p4= p4= p4= p4=
- 1.0 5 s1= s1= s1= s1= s1= s1=
- 1.0 5 s2= s2= s2= s2= s2= s2=
- 1.0 2 si4 si4 si4 si4 si4 si4
- 1.0 2 si4c si4c si4 si4 si4 si4
- 1.0 5 xe xe xe xe xe xe
-
-
-#quartic_bond compass
-
-> E = K2 * (R - R0)^2 + K3 * (R - R0)^3 + K4 * (R - R0)^4
-
-!Ver Ref I J R0 K2 K3 K4
-!---- --- ---- ---- ------- -------- --------- --------
- 1.0 1 c3a c3a 1.4170 470.8361 -627.6179 1327.6345
- 1.0 1 c3a c4 1.5010 321.9021 -521.8208 572.1628
- 1.0 1 c3a h1 1.0982 372.8251 -803.4526 894.3173
- 1.0 1 c4 c4 1.5300 299.6700 -501.7700 679.8100
- 1.0 1 c4 h1 1.1010 345.0000 -691.8900 844.6000
- 1.0 2 o2z si4 1.6400 350.1232 -517.3424 673.7067
- 1.0 3 c3a o2 1.3768 428.8798 -738.2350 1114.9655
- 1.0 3 c3a o2e 1.3768 428.8798 -738.2351 1114.9655
- 1.0 3 c3a o2h 1.3768 428.8798 -738.2351 1114.9655
- 1.0 3 c4 o2e 1.4200 400.3954 -835.1951 1313.0142
- 1.0 3 c4 o2h 1.4200 400.3954 -835.1951 1313.0142
- 1.0 3 h1 o2h 0.9494 540.3633 -1311.8663 2132.4446
- 1.0 4 c3a n2= 1.4000 350.0000 0.0000 0.0000
- 1.0 4 c3a p4= 1.7890 197.7020 -332.2510 325.7160
- 1.0 4 c4 n2= 1.4740 337.0600 -147.3700 213.6330
- 1.0 4 c4 p4= 1.8000 218.1400 -329.5110 290.3490
- 1.0 4 cl1p p4= 2.0000 158.7770 -239.1290 210.0840
- 1.0 4 f1p p4= 1.5650 340.0000 -882.3840 1197.9190
- 1.0 4 h1 n2= 1.0310 540.1120 -1500.2952 2431.0080
- 1.0 4 h1 p4= 1.4300 285.2040 -575.6850 677.8460
- 1.0 4 n2= p4= 1.5980 393.0060 -751.4050 767.4310
- 1.0 4 n3 p4= 1.6780 329.0000 -713.7950 902.9190
- 1.0 4 o2 p4= 1.6000 333.0980 -726.6230 924.6200
- 1.0 5 h1h h1h 0.7412 414.2185 -805.6549 914.1296
- 1.0 5 n1n n1n 1.0977 1651.3730 -4069.3178 5984.9629
- 1.0 5 o1o o1o 1.2074 846.7150 -2247.1760 3478.9900
- 1.0 5 c1o o1c 1.1283 1368.7676 -3157.0007 4247.5298
- 1.0 5 n1o o1n 1.1506 1147.8362 -3167.7349 5099.5811
- 1.0 5 o1= s2= 1.4308 730.8387 -1531.7910 1859.7753
- 1.0 5 c2= o1= 1.1600 1161.3421 -2564.5706 3932.8735
- 1.0 5 n2o o1= 1.1930 620.0000 -1808.6018 3077.5918
- 1.0 5 c2= s1= 1.5540 559.0065 -1348.6633 1248.8604
- 1.0 6 c3a n3o 1.4300 313.8329 -568.6087 600.9597
- 1.0 6 c4 n3o 1.4740 301.6051 -535.7028 555.0420
- 1.0 6 c4 o2n 1.4350 400.3954 -835.1951 1313.0142
- 1.0 6 h1 n3o 1.0400 439.9346 -943.7307 1180.9318
- 1.0 6 n3o o1= 1.2100 765.0664 -2070.2830 2793.3218
- 1.0 6 n3o o2n 1.4020 300.0000 -1000.0000 2000.0000
- 1.0 7 c3' o2e 1.3750 368.7309 -832.4784 1274.0231
- 1.0 7 c3' c4 1.5140 312.3719 -465.8290 473.8300
- 1.0 7 c3' o1= 1.2160 823.7948 -1878.7939 2303.5310
- 1.0 7 c3' c3a 1.4890 339.3574 -655.7236 670.2362
- 1.0 7 c3' n3m 1.3850 359.1591 -558.4730 1146.3810
- 1.0 7 c3a n3m 1.3950 344.0452 -652.1208 1022.2242
- 1.0 9 n1t n1t 1.1354 1337.7450 -2675.4900 3121.4049
- 1.0 9 n2z n2t 1.2343 720.3345 -1542.6689 1799.7804
- 1.0 9 n2t n1t 1.1354 1198.7450 -2675.4900 3121.4049
- 1.0 9 n2z c4 1.4814 324.4578 -648.9156 757.0681
- 1.0 9 n2z h1 1.0221 440.1623 -960.3246 1120.3787
- 1.0 10 c3a si4 1.8634 233.2433 -276.8692 161.6659
- 1.0 10 c4 si4 1.8995 189.6536 -279.4210 307.5135
- 1.0 10 h1 si4 1.4783 202.7798 -305.3603 280.2685
- 1.0 10 si4 si4 2.3384 114.2164 -140.4212 80.7084
- 1.0 10 c4 n3m 1.4000 350.0000 0.0000 0.0000
-
-
-#quartic_angle compass
-
-> Delta = Theta - Theta0
-> E = K2 * Delta^2 + K3 * Delta^3 + K4 * Delta^4
-
-!Ver Ref I J K Theta0 K2 K3 K4
-!---- --- ---- ---- ---- -------- ------- -------- --------
- 1.0 1 c3a c3a c3a 118.9000 61.0226 -34.9931 0.0000
- 1.0 1 c3a c3a c4 120.0500 44.7148 -22.7352 0.0000
- 1.0 1 c3a c3a h1 117.9400 35.1558 -12.4682 0.0000
- 1.0 1 c3a c4 c3a 111.0000 44.3234 -9.4454 0.0000
- 1.0 1 c3a c4 c4 108.4000 43.9594 -8.3924 -9.3379
- 1.0 1 c3a c4 h1 111.0000 44.3234 -9.4454 0.0000
- 1.0 1 c4 c4 c4 112.6700 39.5160 -7.4430 -9.5583
- 1.0 1 c4 c4 h1 110.7700 41.4530 -10.6040 5.1290
- 1.0 1 h1 c4 h1 107.6600 39.6410 -12.9210 -2.4318
- 1.0 2 h1 o2z si4 122.8000 23.7764 -19.8152 9.6331
- 1.0 2 si4 o2z si4 159.0000 8.5000 -13.4188 -4.1785
- 1.0 2 c3a si4 o2z 114.9060 23.0218 -31.3993 24.9814
- 1.0 2 c4 si4 o2z 114.9060 23.0218 -31.3993 24.9814
- 1.0 2 h1 si4 o2z 107.4000 57.6643 -10.6506 4.6274
- 1.0 2 o2z si4 o2z 110.7000 70.3069 -6.9375 0.0000
- 1.0 3 c3a c3a o2 123.4200 73.6781 -21.6787 0.0000
- 1.0 3 c4 c4 o2 111.2700 54.5381 -8.3642 -13.0838
- 1.0 3 h1 c4 o2 108.7280 58.5446 -10.8088 -12.4006
- 1.0 3 c3a o2 c4 102.9695 38.9739 -6.2595 -8.1710
- 1.0 3 c3a o2 h1 108.1900 53.1250 -8.5016 0.0000
- 1.0 3 c4 o2 c4 104.5000 35.7454 -10.0067 -6.2729
- 1.0 3 c4 o2 h1 105.8000 52.7061 -12.1090 -9.8681
- 1.0 4 c3a c3a n2= 120.0000 60.0000 0.0000 0.0000
- 1.0 4 c3a c3a p4= 120.0010 47.8410 -15.2290 -10.9070
- 1.0 4 c4 c4 n2= 117.3170 55.2420 0.0000 0.0000
- 1.0 4 h1 c4 n2= 107.4990 62.7310 0.0000 0.0000
- 1.0 4 h1 c4 p4= 110.8860 33.8300 -7.0430 -7.2460
- 1.0 4 c4 n2= h1 117.2000 37.2620 0.0000 0.0000
- 1.0 4 h1 n2= h1 110.9100 31.0910 0.0000 0.0000
- 1.0 4 h1 n2= p4= 120.0000 26.0680 -8.2980 -5.9430
- 1.0 4 p4= n2= p4= 135.0000 23.8680 -8.7360 0.0000
- 1.0 4 c4 n3 p4= 120.0830 25.0010 -6.1170 -5.4570
- 1.0 4 h1 n3 p4= 120.0830 25.0010 -6.1170 -5.4570
- 1.0 4 c4 o2 p4= 118.2830 35.0010 -10.3600 -7.8700
- 1.0 4 h1 o2 p4= 117.0000 26.0310 -5.8280 -5.6200
- 1.0 4 c3a p4= c3a 110.2310 56.1850 -17.3160 -12.7280
- 1.0 4 c3a p4= h1 108.2310 36.1850 -6.4880 -7.6460
- 1.0 4 c3a p4= n2= 109.6000 63.0620 -19.7400 -14.3290
- 1.0 4 c3a p4= n3 108.1650 70.9770 -11.5480 -15.1090
- 1.0 4 c3a p4= o2 107.3650 71.9770 -10.9430 -15.2900
- 1.0 4 c4 p4= c4 102.5000 48.2320 -5.7980 -9.9660
- 1.0 4 c4 p4= h1 102.9000 52.0710 -6.4680 -10.7730
- 1.0 4 c4 p4= n2= 119.3000 47.3660 -14.6410 -10.7360
- 1.0 4 h1 p4= h1 101.4080 39.6950 -5.1340 -8.2270
- 1.0 4 h1 p4= n2= 110.0330 45.9780 -14.0520 -10.3990
- 1.0 4 h1 p4= n3 103.9780 68.2570 -9.2210 -14.1740
- 1.0 4 h1 p4= o2 103.9780 73.2570 -9.8970 -15.2120
- 1.0 4 n2= p4= n2= 125.0000 90.5230 -20.8010 -19.6020
- 1.0 4 n2= p4= n3 123.2150 89.9230 -32.6120 -21.0960
- 1.0 4 n2= p4= o2 112.2150 99.9230 -32.0930 -22.8210
- 1.0 4 n3 p4= n3 107.1000 85.7690 -5.7790 -17.4890
- 1.0 4 n3 p4= o2 108.3000 86.7690 -5.1750 -17.6710
- 1.0 4 o2 p4= o2 107.5000 86.7690 -4.5700 -17.8520
- 1.0 5 o1= c2= o1= 180.0000 57.1000 0.0000 0.0000
- 1.0 5 s1= c2= s1= 180.0000 48.0000 0.0000 0.0000
- 1.0 5 o1= n2o o1= 134.1000 150.0000 -82.1013 -40.0005
- 1.0 5 o1= s2= o1= 119.3000 115.2627 -35.6278 -26.1261
- 1.0 6 c3a c3a n3o 118.8000 29.2436 -8.8495 -6.6020
- 1.0 6 h1 c4 n3o 107.0000 54.9318 -9.1333 -11.5434
- 1.0 6 h1 c4 o2n 108.7280 58.5446 -10.8088 -12.4006
- 1.0 6 c3a n3o o1= 117.7000 63.9404 -18.4524 -14.3129
- 1.0 6 c4 n3o o1= 117.5000 64.5228 -18.4582 -14.4215
- 1.0 6 h1 n3o o1= 115.7000 53.8034 -14.1991 -11.8708
- 1.0 6 o1= n3o o1= 128.0000 95.1035 -47.4240 -27.9164
- 1.0 6 c4 o2n n3o 108.5000 55.7454 -10.0067 -6.2729
- 1.0 6 c4 c4 o2n 105.0000 54.5381 -8.3642 -13.0838
- 1.0 6 o2n n3o o1= 112.8000 85.5228 -18.4582 -14.4215
- 1.0 7 c3' o2 c4 109.0000 38.9739 -6.2595 -8.1710
- 1.0 7 c3' c4 h1 107.8594 38.0833 -17.5074 0.0000
- 1.0 7 c3' n3m c3' 121.9556 76.3105 -26.3166 -17.6944
- 1.0 7 c3a c3a c3' 116.0640 71.2598 -15.8273 2.0506
- 1.0 7 c3a c3' n3m 108.4400 84.8377 -19.9640 2.7405
- 1.0 7 c3a c3' o1= 125.5320 72.3167 -16.0650 2.0818
- 1.0 7 c3a c3a n3m 120.7640 73.2738 -27.4033 13.3920
- 1.0 7 c3a n3m c3' 120.0700 47.1131 -32.5592 13.1257
- 1.0 7 o1= c3' o2 118.9855 98.6813 -22.2485 10.3673
- 1.0 7 o1= c3' c4 119.3000 65.1016 -17.9766 0.0000
- 1.0 7 o2 c3' c4 100.3182 88.8631 -3.8323 -7.9802
- 1.0 7 n3m c3' o1= 121.5420 92.5720 -34.4800 -11.1871
- 1.0 9 n2z n2t n1t 171.6211 47.7899 0.0000 0.0000
- 1.0 9 n2t n2z h1 110.0345 55.7635 0.6618 0.0022
- 1.0 9 n2t n2z c4 113.5017 82.6294 0.9845 0.0033
- 1.0 9 n2z c4 h1 107.9744 52.7803 0.6615 0.0023
- 1.0 9 n2z c4 c4 110.9900 77.9387 0.9499 0.0033
- 1.0 10 c3a c3a si4 120.0000 30.4689 -23.5439 0.0000
- 1.0 10 c4 c4 si4 112.6700 39.5160 -7.4430 0.0000
- 1.0 10 h1 c4 si4 112.0355 28.7721 -13.9523 0.0000
- 1.0 10 c3a si4 h1 109.5932 41.9497 -42.3639 48.1442
- 1.0 10 c4 si4 c4 113.1855 36.2069 -20.3939 20.0172
- 1.0 10 c4 si4 h1 112.0977 36.4832 -12.8094 0.0000
- 1.0 10 h1 si4 h1 108.6051 32.5415 -8.3164 0.0000
- 1.0 10 c4 si4 si4 113.0000 19.4692 -34.3471 0.0000
- 1.0 10 h1 si4 si4 112.0893 22.5062 -11.5926 0.0000
- 1.0 10 si4 si4 si4 114.2676 24.9501 -19.5949 0.0000
-
-#bond-bond compass
-
-> E = K(b,b') * (R - R0) * (R' - R0')
-
-!Ver Ref I J K K(b,b')
-!---- --- ---- ---- ---- -------
- 1.0 1 c3a c3a c3a 68.2856
- 1.0 1 c3a c3a c4 12.0676
- 1.0 1 c3a c3a h1 1.0795
- 1.0 1 c3a c4 h1 2.9168
- 1.0 1 c4 c4 h1 3.3872
- 1.0 1 h1 c4 h1 5.3316
- 1.1 2 h1 c4 si4 6.3820
- 1.0 2 h1 o2z si4 6.3820
- 1.0 2 si4 o2z si4 41.1143
- 1.0 2 c4 si4 o2z 5.4896
- 1.0 2 h1 si4 o2z 11.6183
- 1.0 2 o2z si4 o2z 41.1143
- 1.0 3 c3a c3a o2 48.4754
- 1.0 3 h1 c3a o2 4.5800
- 1.0 3 c4 c4 o2 11.4318
- 1.0 3 h1 c4 o2 23.1979
- 1.0 3 o2 c4 o2 8.2983
- 1.0 3 c3a o2 h1 20.6577
- 1.0 3 c4 o2 c4 -7.1131
- 1.0 3 c4 o2 h1 -9.6879
- 1.0 4 c4 c4 n2= 22.7100
- 1.0 4 h1 c4 n2= 5.6640
- 1.0 4 h1 c4 p4= 1.0500
- 1.0 4 c4 n2= h1 12.5630
- 1.0 4 h1 n2= h1 1.4570
- 1.0 4 h1 n2= p4= -18.2870
- 1.0 4 p4= n2= p4= 20.0000
- 1.0 4 c4 p4= c4 6.2460
- 1.0 4 c4 p4= h1 3.8820
- 1.0 4 c4 p4= n2= 1.0720
- 1.0 4 h1 p4= h1 20.0000
- 1.0 4 h1 p4= n2= 12.5700
- 1.0 4 n2= p4= n2= 20.0000
- 1.0 5 o1= c2= o1= 275.4350
- 1.0 5 s1= c2= s1= 100.7369
- 1.0 5 o1= n2o o1= 20.0000
- 1.0 5 o1= s2= o1= 20.0000
- 1.0 6 c3a c3a n3o 21.0495
- 1.0 6 c4 c4 o2n 11.4318
- 1.0 6 h1 c4 n3o 3.3770
- 1.0 6 h1 c4 o2n 23.1979
- 1.0 6 c3a n3o o1= 93.7948
- 1.0 6 o2n n3o o1= 80.0000
- 1.0 6 c4 n3o o1= 48.1403
- 1.0 6 h1 n3o o1= 14.8226
- 1.0 6 o1= n3o o1= 265.7106
- 1.0 7 c3' o2 c3a 69.5999
- 1.0 7 c3' c4 h1 2.2522
- 1.0 7 c3' n3m c3' 25.9530
- 1.0 7 c3a c4 o2 0.0000
- 1.0 7 c3a o2 c3a 0.0000
- 1.0 7 c3' c3a c3a 37.8749
- 1.0 7 c3a c3' n3m 0.0000
- 1.0 7 c3a c3' o1= 116.9445
- 1.0 7 c3a c3a n3m 37.8749
- 1.0 7 c3a n3m c3' 0.0000
- 1.0 7 o1= c3' o2 210.1813
- 1.0 7 c4 c3' o1= 77.5201
- 1.0 7 c4 c3' o2 19.1069
- 1.0 7 n3m c3' o1= 138.4954
- 1.0 9 h1 n2z n2t 14.9026
- 1.0 9 n2z n2t n1t 204.9909
- 1.0 9 n2t n2z c4 84.2075
- 1.0 9 n2z c4 h1 18.4621
- 1.0 9 n2z c4 c4 36.9309
- 1.0 10 h1 c4 si4 1.6561
- 1.0 10 c3a c3a si4 21.3938
- 1.0 10 c3a si4 h1 3.9264
- 1.0 10 c4 si4 c4 3.7419
- 1.0 10 c4 si4 h1 3.9340
- 1.0 10 c4 si4 si4 2.3030
- 1.0 10 h1 si4 h1 4.6408
- 1.0 10 h1 si4 si4 3.5172
- 1.0 10 si4 si4 si4 6.0704
-
-
-#bond-bond_1_3 compass
-
-> E = K(b,b') * (R - R0) * (R' - R0')
-
-!Ver Ref I J K L K(b,b')
-!--- --- ----- ----- ----- ----- --------
- 1.0 1 c3a c3a c3a c3a 53.0000
- 1.0 1 c3a c3a c3a c4 2.5085
- 1.0 1 c3a c3a c3a h1 -6.2741
- 1.0 1 c4 c3a c3a h1 0.8743
- 1.0 1 h1 c3a c3a h1 -1.7077
- 1.0 1 c3a c3a c4 h1 -3.4826
- 1.0 3 c3a c3a c3a o2 -2.2436
- 1.0 3 h1 c3a c3a o2 -2.0517
- 1.0 3 c3a c3a o2 h1 1.1590
-
-
-#bond-angle compass
-
-> E = K * (R - R0) * (Theta - Theta0)
-
-!Ver Ref I J K K(b,theta) K(b',theta)
-!---- --- ---- ---- ---- ---------- -----------
- 1.0 1 c3a c3a c3a 28.8708
- 1.0 1 c3a c3a c4 31.0771 47.0579
- 1.0 1 c3a c3a h1 20.0033 24.2183
- 1.0 1 c3a c4 h1 26.4608 11.7717
- 1.0 1 c4 c4 c4 8.0160
- 1.0 1 c4 c4 h1 20.7540 11.4210
- 1.0 1 h1 c4 h1 18.1030
- 1.0 2 h1 o2z si4 18.0902 31.0726
- 1.0 2 si4 o2z si4 28.6686
- 1.0 2 c4 si4 o2z 6.4278 20.5669
- 1.0 2 h1 si4 o2z 6.4278 20.5669
- 1.0 2 o2z si4 o2z 23.4380
- 1.0 3 c3a c3a o2 58.4790 107.6806
- 1.0 3 c4 c4 o2 2.6868 20.4033
- 1.0 3 h1 c4 o2 4.6189 55.3270
- 1.0 3 c3a o2 h1 53.8614 23.9224
- 1.0 3 c4 o2 c4 -2.8112
- 1.0 3 c4 o2 h1 28.5800 18.9277
- 1.0 4 c4 c4 n2= 19.2440 59.4220
- 1.0 4 h1 c4 n2= 6.4070 46.3730
- 1.0 4 h1 c4 p4= 19.8120 16.9400
- 1.0 4 c4 n2= h1 18.4860 7.8370
- 1.0 4 h1 n2= h1 8.4900
- 1.0 4 h1 n2= p4= 40.0630 90.7910
- 1.0 4 c4 p4= c4 12.8050
- 1.0 4 c4 p4= h1 11.1260 -19.4700
- 1.0 4 c4 p4= n2= -7.1280 26.3530
- 1.0 4 h1 p4= n2= -24.3830 72.9250
- 1.0 5 o1= n2o o1= -50.0000
- 1.0 5 o1= s2= o1= 45.0585
- 1.0 6 c3a c3a n3o 30.5211 59.8025
- 1.0 6 c4 c4 o2n 2.6868 20.4033
- 1.0 6 h1 c4 n3o 12.2491 30.5314
- 1.0 6 h1 c4 o2n 4.6189 55.3270
- 1.0 6 c3a n3o o1= 40.3757 92.1955
- 1.0 6 c4 n3o o1= 27.2141 93.9927
- 1.0 6 h1 n3o o1= -8.6275 58.6036
- 1.0 6 o1= n3o o1= 95.6936
- 1.0 7 c3' o2 c4 21.5366 -16.6748
- 1.0 7 c3' c4 h1 15.5988 14.6287
- 1.0 7 c3' n3m c3' 20.0533
- 1.0 7 c3' c3a c3a 23.6977 45.8865
- 1.0 7 c3a c3a n3m 35.8865 53.6977
- 1.0 7 c3a c3' o1= 72.8758 76.1093
- 1.0 7 o1= c3' o2 79.4497 57.0987
- 1.0 7 c4 c3' o1= 31.8455 46.6613
- 1.0 7 c4 c3' o2 1.3435 4.6978
- 1.0 7 n3m c3' o1= 62.7124 52.4045
- 1.0 9 h1 n2z n2t 37.4419 141.1218
- 1.0 9 n2z n2t n1t 25.5611 1.2222
- 1.0 9 n2t n2z c4 195.9722 88.2679
- 1.0 9 n2z c4 h1 61.9652 3.3182
- 1.0 9 n2z c4 c4 67.8888 34.8803
- 1.0 10 c3a c3a si4 14.5831 23.7679
- 1.0 10 h1 c4 si4 16.6908 18.2764
- 1.0 10 c3a si4 h1 22.5947 8.7811
- 1.0 10 c4 si4 c4 18.5805
- 1.0 10 c4 si4 h1 13.3961 7.4104
- 1.0 10 c4 si4 si4 16.9455 11.4377
- 1.0 10 h1 si4 h1 9.3467
- 1.0 10 h1 si4 si4 5.6630 2.0706
- 1.0 10 si4 si4 si4 8.9899
-
-
-#torsion_3 compass
-
-> E = SUM(n=1,3) { V(n) * [ 1 - cos(n*Phi - Phi0(n)) ] }
-
-!Ver Ref I J K L V1 Phi0 V2 Phi0 V3 Phi0
-!---- --- ---- ---- ---- ---- ------- ------ ------- ------ ------- ------
- 1.0 1 c3a c3a c3a c3a 8.3667 0.0 1.2000 0.0 0.0000 0.0
- 1.0 1 c3a c3a c3a c4 0.0000 0.0 4.4072 0.0 0.0000 0.0
- 1.0 1 c3a c3a c3a h1 0.0000 0.0 3.9661 0.0 0.0000 0.0
- 1.0 1 c4 c3a c3a h1 0.0000 0.0 1.5590 0.0 0.0000 0.0
- 1.0 1 h1 c3a c3a h1 0.0000 0.0 2.3500 0.0 0.0000 0.0
- 1.0 1 c3a c3a c4 c3a -0.2802 0.0 -0.0678 0.0 -0.0122 0.0
- 1.0 1 c3a c3a c4 c4 -0.2802 0.0 -0.0678 0.0 -0.0122 0.0
- 1.0 1 c3a c3a c4 h1 -0.2802 0.0 -0.0678 0.0 -0.0122 0.0
- 1.0 1 c3a c4 c4 h1 -0.0228 0.0 0.0280 0.0 -0.1863 0.0
- 1.0 1 c4 c4 c4 c4 0.0000 0.0 0.0514 0.0 -0.1430 0.0
- 1.0 1 c4 c4 c4 h1 0.0000 0.0 0.0316 0.0 -0.1681 0.0
- 1.0 1 h1 c4 c4 h1 -0.1432 0.0 0.0617 0.0 -0.1530 0.0
- 1.0 1 * c3a c3a * 0.0000 0.0 4.5000 0.0 0.0000 0.0
- 1.0 1 * c4 c4 * 0.0000 0.0 0.0000 0.0 -0.1530 0.0
- 1.0 2 h1 o2z si4 c4 0.0000 0.0 0.0000 0.0 -0.0500 0.0
- 1.0 2 h1 o2z si4 h1 0.0000 0.0 0.0000 0.0 -0.0500 0.0
- 1.0 2 h1 o2z si4 o2z 0.0000 0.0 0.0000 0.0 -0.0500 0.0
- 1.0 2 si4 o2z si4 c4 0.0000 0.0 0.0000 0.0 -0.0100 0.0
- 1.0 2 si4 o2z si4 h1 0.0000 0.0 0.0000 0.0 -0.0100 0.0
- 1.0 2 si4 o2z si4 o2z -0.2250 0.0 0.0000 0.0 -0.0100 0.0
- 1.0 2 * o2z si4 * 0.0000 0.0 0.0000 0.0 -0.0100 0.0
- 1.0 3 c3a c3a c3a o2 0.0000 0.0 4.8498 0.0 0.0000 0.0
- 1.0 3 h1 c3a c3a o2 0.0000 0.0 1.7234 0.0 0.0000 0.0
- 1.0 3 c3a c3a o2 c4 0.0000 0.0 1.5000 0.0 0.0000 0.0
- 1.0 3 c3a c3a o2 h1 -0.6900 0.0 0.5097 0.0 0.0095 0.0
- 1.0 3 c4 c4 c4 o2 0.7137 0.0 0.2660 0.0 -0.2545 0.0
- 1.0 3 h1 c4 c4 o2 -0.1435 0.0 0.2530 0.0 -0.0905 0.0
- 1.0 3 o2 c4 c4 o2 1.1000 0.0 -0.0500 0.0 -0.1441 0.0
- 1.0 3 c4 c4 o2 c4 -0.4000 0.0 -0.4028 0.0 -0.2450 0.0
- 1.0 3 c4 c4 o2 h1 -0.6732 0.0 -0.4778 0.0 -0.1670 0.0
- 1.0 3 h1 c4 o2 c3a 0.9513 0.0 0.1155 0.0 0.0720 0.0
- 1.0 3 h1 c4 o2 c4 0.5302 0.0 0.0000 0.0 -0.3966 0.0
- 1.0 3 h1 c4 o2 h1 0.1863 0.0 -0.4338 0.0 -0.2121 0.0
- 1.0 4 c3a c3a c3a p4= 0.0000 0.0 5.4770 0.0 0.0000 0.0
- 1.0 4 h1 c3a c3a p4= 0.0000 0.0 2.2700 0.0 0.0000 0.0
- 1.0 4 c3a c3a p4= h1 -0.2720 0.0 1.1900 0.0 0.0000 0.0
- 1.0 4 c3a c3a p4= n2= -0.2720 0.0 1.1900 0.0 0.0000 0.0
- 1.0 4 c4 c4 c4 n2= 0.0970 0.0 0.0720 0.0 -0.2580 0.0
- 1.0 4 h1 c4 c4 n2= -0.1510 0.0 0.0100 0.0 -0.1860 0.0
- 1.0 4 c4 c4 n2= h1 -5.0720 0.0 -0.4980 0.0 -0.4380 0.0
- 1.0 4 h1 c4 n2= h1 1.2660 0.0 -0.7740 0.0 0.0380 0.0
- 1.0 4 h1 c4 p4= c4 0.0000 0.0 0.0000 0.0 -0.0680 0.0
- 1.0 4 h1 c4 p4= h1 0.0000 0.0 0.0000 0.0 -0.0680 0.0
- 1.0 4 h1 c4 p4= n2= 0.0000 0.0 0.0000 0.0 -0.0680 0.0
- 1.0 4 h1 n2= p4= c3a 0.0000 0.0 0.0000 0.0 -0.3500 0.0
- 1.0 4 h1 n2= p4= c4 0.0000 0.0 0.0000 0.0 -0.3690 0.0
- 1.0 4 h1 n2= p4= h1 0.0000 0.0 0.0000 0.0 -0.3500 0.0
- 1.0 4 h1 n2= p4= o2 0.0000 0.0 0.0000 0.0 -0.3500 0.0
- 1.0 4 p4= n2= p4= h1 0.0000 0.0 0.0000 0.0 0.0000 0.0
- 1.0 4 p4= n2= p4= n2= 1.8000 0.0 0.5000 0.0 2.0000 0.0
- 1.0 4 h1 n3 p4= h1 0.0000 0.0 0.0000 0.0 0.0000 0.0
- 1.0 4 h1 n3 p4= n2= 0.0000 0.0 0.0000 0.0 0.0000 0.0
- 1.0 4 h1 n3 p4= o2 0.0000 0.0 0.0000 0.0 0.0000 0.0
- 1.0 4 h1 o2 p4= h1 5.7080 0.0 2.1180 0.0 0.0000 0.0
- 1.0 4 h1 o2 p4= n2= 5.7080 0.0 2.1180 0.0 0.0000 0.0
- 1.0 4 h1 o2 p4= o2 5.7080 0.0 2.1180 0.0 0.0000 0.0
- 1.0 4 * o2 p4= * 5.7080 0.0 2.1180 0.0 0.0000 0.0
- 1.0 4 * c3a n2= * 0.0000 0.0 1.0000 0.0 0.0000 0.0
- 1.0 4 * c3a p4= * -0.2720 0.0 1.1900 0.0 0.0000 0.0
- 1.0 4 * c4 n2= * 0.0000 0.0 0.0000 0.0 -0.0200 0.0
- 1.0 4 * c4 p4= * 0.0000 0.0 0.0000 0.0 -0.0680 0.0
- 1.0 4 * n2= p4= * 0.0000 0.0 0.0000 0.0 -0.3500 0.0
- 1.0 4 * n3 p4= * 0.0000 0.0 0.0000 0.0 0.0000 0.0
- 1.0 6 c3a c3a c3a n3o 0.0000 0.0 7.2124 0.0 0.0000 0.0
- 1.0 6 h1 c3a c3a n3o 0.0000 0.0 2.9126 0.0 0.0000 0.0
- 1.0 6 c3a c3a n3o o1= 0.0000 0.0 1.1600 0.0 0.0000 0.0
- 1.0 6 c4 c4 n3o o1= 0.0000 0.0 0.0000 0.0 -0.3500 0.0
- 1.0 6 h1 c4 n3o o1= 0.0000 0.0 0.0000 0.0 -0.3500 0.0
- 1.0 6 c4 c4 o2 n3o 0.0000 0.0 -0.4000 0.0 -0.2000 0.0
- 1.0 6 o1= n3o o2 c4 0.0000 0.0 2.0000 0.0 0.0000 0.0
- 1.0 7 c3' c3a c3a c3a 0.0000 0.0 4.6282 0.0 0.0000 0.0
- 1.0 7 c3' c3a c3a h1 0.0000 0.0 2.1670 0.0 0.0000 0.0
- 1.0 7 c3' n3m c3a c3a 0.0000 0.0 0.6500 0.0 0.0000 0.0
- 1.0 7 c3' n3m c3' o1 -0.4066 0.0 1.2513 0.0 -0.7507 0.0
- 1.0 7 c3' o2 c4 c4 0.1302 0.0 -0.3250 0.0 0.1134 0.0
- 1.0 7 c3' o2 c4 h1 0.9513 0.0 0.1155 0.0 0.0000 0.0
- 1.0 7 c3a c3a c3' o1= 0.0000 0.0 0.7800 0.0 0.0000 0.0
- 1.0 7 c3a c3a c3a n3m 0.0000 0.0 3.4040 0.0 0.0000 0.0
- 1.0 7 c3a n3m c3' o1= 0.0000 0.0 2.0521 0.0 0.0000 0.0
- 1.0 7 c4 o2 c3' c4 -2.5594 0.0 2.2013 0.0 0.0325 0.0
- 1.0 7 c4 o2 c3' o1= 0.8905 0.0 3.2644 0.0 0.2646 0.0
- 1.0 7 o1= c3' c4 h1 0.0000 0.0 0.0000 0.0 0.0000 0.0
- 1.0 7 o2 c3' c4 h1 0.0000 0.0 0.0000 0.0 0.0000 0.0
- 1.0 7 n3m c3a c3a h1 0.0000 0.0 3.4040 0.0 0.0000 0.0
- 1.0 9 h1 n2z n2t n1t 0.0000 0.0 0.0000 0.0 -0.2637 0.0
- 1.0 9 c4 n2z n2t n1t 0.0000 0.0 0.0000 0.0 -0.1823 0.0
- 1.0 9 n2t n2z c4 h1 0.0000 0.0 0.0000 0.0 -0.2181 0.0
- 1.0 9 n2t n2z c4 c4 0.0000 0.0 0.0000 0.0 -0.2021 0.0
- 1.0 9 n2z c4 c4 h1 0.0000 0.0 0.0000 0.0 -0.2259 0.0
- 1.0 10 c3a c3a c3a si4 0.0000 0.0 4.3270 0.0 0.0000 0.0
- 1.0 10 h1 c3a c3a si4 0.0000 0.0 1.5093 0.0 0.0000 0.0
- 1.0 10 c3a c3a si4 * 0.0000 0.0 0.0000 0.0 -0.0231 0.0
- 1.0 10 c4 c4 si4 si4 -0.3500 0.0 0.0000 0.0 -0.0657 0.0
- 1.0 10 * c4 si4 * 0.0000 0.0 0.0000 0.0 -0.0657 0.0
- 1.0 10 * si4 si4 * 0.0000 0.0 0.0000 0.0 -0.0657 0.0
-
-
-#end_bond-torsion_3 compass
-
-> E = (R - R0) *
-> { F(1) * cos(phi) + F(2) * cos(2 * phi) + F(3) * cos(3 * phi) }
-
-! LEFT RIGHT
-! ------------------------------- -------------------------------
-!Ver Ref I J K L F(1) F(2) F(3) F(1) F(2) F(3)
-!---- --- ---- ---- ---- ---- ------- ------- ------- ------- ------- -------
- 1.0 1 c3a c3a c3a c3a -0.1185 6.3204 0.0000
- 1.0 1 c3a c3a c3a c4 0.0000 -0.6918 0.0000 0.0000 0.2421 0.0000
- 1.0 1 c3a c3a c3a h1 0.0000 -6.8958 0.0000 0.0000 -0.4669 0.0000
- 1.0 1 c4 c3a c3a h1 0.0000 -1.7970 0.0000 0.0000 -0.4879 0.0000
- 1.0 1 h1 c3a c3a h1 0.0000 -0.6890 0.0000
- 1.0 1 c3a c3a c4 c4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.0 1 c3a c3a c4 h1 -0.5835 1.1220 0.3978 1.3997 0.7756 0.0000
- 1.0 1 c3a c4 c4 h1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.0 1 c4 c4 c4 c4 -0.0732 0.0000 0.0000
- 1.0 1 c4 c4 c4 h1 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219
- 1.0 1 h1 c4 c4 h1 0.2130 0.3120 0.0777
- 1.0 3 c3a c3a c3a o2 0.0000 0.2655 0.0000 0.0000 4.8905 0.0000
- 1.0 3 h1 c3a c3a o2 0.0000 -1.5867 0.0000 0.0000 4.2641 0.0000
- 1.0 3 c3a c3a o2 h1 0.9000 -1.3456 1.1900 3.4132 0.5873 -0.1323
- 1.0 3 c4 c4 c4 o2 -0.3190 0.4411 -0.7174 1.1538 0.8409 -0.9138
- 1.0 3 h1 c4 c4 o2 0.9681 0.9551 0.0436 0.5903 0.6669 0.8584
- 1.0 3 o2 c4 c4 o2 1.0165 0.7553 -0.4609
- 1.0 3 c4 c4 o2 c4 -0.2456 1.0517 -0.7795 0.4741 1.2635 0.5576
- 1.0 3 c4 c4 o2 h1 -0.5800 0.9004 0.0000 0.0000 0.5343 0.9025
- 1.0 3 h1 c4 o2 c4 -0.6054 1.3339 0.9648 -0.1620 0.1564 -1.1408
- 1.0 3 h1 c4 o2 h1 -1.7554 1.3145 0.2263 0.2493 0.6803 0.0000
- 1.0 7 o1= c3' n3m c3' -0.7019 0.8305 -0.6874 0.1726 -0.4823 0.2666
- 1.0 7 c4 c4 o2 c3' -1.2164 -0.1715 -0.0964 0.2560 0.8133 -0.0728
- 1.0 7 h1 c4 o2 c3' 0.9589 0.9190 -0.6015 0.2282 2.2998 -0.4473
- 1.0 7 c4 c3' o2 c4 0.1928 1.3187 0.8599 0.0004 -1.0975 0.4831
- 1.0 7 o1= c3' o2 c4 -4.2421 10.1102 1.6824 0.0882 -2.4309 -0.7426
- 1.0 7 o1= c3' c4 h1 0.0536 0.0354 0.3853 2.9036 0.5307 0.1439
- 1.0 7 o2 c3' c4 h1 0.4160 -0.1140 0.7099 0.7800 1.3339 0.3268
-
-
-#middle_bond-torsion_3 compass
-
-> E = (R - R0) *
-> { F(1) * cos(phi) + F(2) * cos(2 * phi) + F(3) * cos(3 * phi) }
-
-!Ver Ref I J K L F(1) F(2) F(3)
-!---- --- ---- ---- ---- ---- -------- ------- -------
- 1.0 1 c3a c3a c3a c3a 27.5989 -2.3120 0.0000
- 1.0 1 c3a c3a c3a c4 0.0000 9.1792 0.0000
- 1.0 1 c3a c3a c3a h1 0.0000 -1.1521 0.0000
- 1.0 1 c4 c3a c3a h1 0.0000 3.9421 0.0000
- 1.0 1 h1 c3a c3a h1 0.0000 4.8228 0.0000
- 1.0 1 c3a c3a c4 c4 0.0000 0.0000 0.0000
- 1.0 1 c3a c3a c4 h1 -5.5679 1.4083 0.3010
- 1.0 1 c3a c4 c4 h1 0.0000 0.0000 0.0000
- 1.0 1 c4 c4 c4 c4 -17.7870 -7.1877 0.0000
- 1.0 1 c4 c4 c4 h1 -14.8790 -3.6581 -0.3138
- 1.0 1 h1 c4 c4 h1 -14.2610 -0.5322 -0.4864
- 1.0 3 c3a c3a c3a o2 0.0000 4.8255 0.0000
- 1.0 3 h1 c3a c3a o2 0.0000 5.5432 0.0000
- 1.0 3 c3a c3a o2 h1 1.1580 3.2697 3.5132
- 1.0 3 c4 c4 c4 o2 -21.8842 -7.6764 -0.6868
- 1.0 3 h1 c4 c4 o2 -16.7975 -1.2296 -0.2750
- 1.0 3 o2 c4 c4 o2 -17.2585 -3.6157 -0.8364
- 1.0 3 c4 c4 o2 c4 -5.9288 -2.7007 -0.3175
- 1.0 3 c4 c4 o2 h1 1.2472 0.0000 0.7485
- 1.0 3 h1 c4 o2 c4 -6.8007 -4.6546 -1.4101
- 1.0 3 h1 c4 o2 h1 0.0000 0.9241 -0.5889
- 1.0 4 c4 c4 c4 n2= 0.0000 0.0000 0.0000
- 1.0 4 h1 c4 c4 n2= -3.5150 -2.2980 -1.2770
- 1.0 4 c4 c4 n2= h1 -2.3800 2.5290 -0.7300
- 1.0 4 h1 c4 n2= h1 -0.4140 -2.8620 0.0070
- 1.0 4 p4= n2= p4= n2= 0.0000 0.0000 0.0000
- 1.0 7 c3' c3a c3a c3a 0.0000 3.8762 0.0000
- 1.0 7 o1= c3' n3m c3' -0.1118 -1.1990 0.6784
- 1.0 7 c4 c4 o2 c3' 9.9416 2.6421 2.2333
- 1.0 7 h1 c4 o2 c3' 7.7147 4.2557 -1.0118
- 1.0 7 o1= c3' c3a c3a 0.0000 2.4002 0.0000
- 1.0 7 c3a c3a c3a n3m 0.0000 5.2012 0.0000
- 1.0 7 c4 c3' o2 c4 1.3445 3.5515 -4.9202
- 1.0 7 o1= c3' o2 c4 0.4552 7.3091 0.2842
- 1.0 7 o1= c3' c4 h1 0.0000 0.0000 -1.0000
- 1.0 7 o2 c3' c4 h1 -13.7686 -2.5959 1.1934
- 1.0 7 h1 c3a c3a n3m 0.0000 5.2012 0.0000
- 1.0 10 c3a c3a c3a si4 0.0000 11.1576 0.0000
- 1.0 10 h1 c3a c3a si4 0.0000 6.2168 0.0000
- 1.0 10 c3a c3a si4 h1 0.0000 0.0000 -0.3146
- 1.0 10 h1 c4 si4 h1 0.0000 0.0000 -0.5906
- 1.0 10 h1 c4 si4 si4 0.0000 0.0000 -0.1909
- 1.0 10 c4 si4 si4 h1 0.0000 0.0000 -0.6941
- 1.0 10 h1 si4 si4 h1 0.0000 0.0000 -0.6302
-
-
-#angle-torsion_3 compass
-
-> E = (Theta - Theta0) *
-> { F(1) * cos(phi) + F(2) * cos(2 * phi) + F(3) * cos(3 * phi) }
-
-! LEFT RIGHT
-! ------------------------------- -------------------------------
-!Ver Ref I J K L F(1) F(2) F(3) F(1) F(2) F(3)
-!---- --- ---- ---- ---- ---- ------- ------- ------- ------- ------- -------
- 1.0 1 c3a c3a c3a c3a 1.9767 1.0239 0.0000
- 1.0 1 c3a c3a c3a c4 0.0000 3.8987 0.0000 0.0000 -4.4683 0.0000
- 1.0 1 c3a c3a c3a h1 0.0000 2.5014 0.0000 0.0000 2.7147 0.0000
- 1.0 1 c4 c3a c3a h1 0.0000 -0.1242 0.0000 0.0000 3.4601 0.0000
- 1.0 1 h1 c3a c3a h1 0.0000 2.4501 0.0000
- 1.0 1 c3a c3a c4 c4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.0 1 c3a c3a c4 h1 0.2251 0.6548 0.1237 4.6266 0.1632 0.0461
- 1.0 1 c3a c4 c4 h1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.0 1 c4 c4 c4 c4 0.3886 -0.3139 0.1389
- 1.0 1 c4 c4 c4 h1 -0.2454 0.0000 -0.1136 0.3113 0.4516 -0.1988
- 1.0 1 h1 c4 c4 h1 -0.8085 0.5569 -0.2466
- 1.0 3 c3a c3a c3a o2 0.0000 10.0155 0.0000 0.0000 1.7404 0.0000
- 1.0 3 h1 c3a c3a o2 0.0000 1.8729 0.0000 0.0000 2.5706 0.0000
- 1.0 3 c3a c3a o2 h1 -5.1360 -1.0122 0.0000 4.6852 0.0230 -0.5980
- 1.0 3 c4 c4 c4 o2 0.5623 -0.3041 -0.4015 0.9672 -0.7566 -1.2331
- 1.0 3 h1 c4 c4 o2 2.3668 2.4920 -1.0122 -0.1892 0.4918 0.7273
- 1.0 3 o2 c4 c4 o2 0.5511 0.9737 -0.6673
- 1.0 3 c4 c4 o2 c4 -2.7466 1.4877 -0.8955 0.5676 0.9450 0.0703
- 1.0 3 c4 c4 o2 h1 -3.5903 2.5225 0.4888 0.8726 -0.3577 0.3888
- 1.0 3 h1 c4 o2 c4 -1.8234 1.6393 0.5144 -0.7777 0.4340 -0.6653
- 1.0 3 h1 c4 o2 h1 -3.4060 1.6396 0.0737 0.0000 -0.2810 -0.5944
- 1.0 4 c4 c4 c4 n2= -2.0980 1.8610 -1.6890 -0.1220 1.8930 -0.5670
- 1.0 4 h1 c4 c4 n2= -2.0980 1.8610 -1.6890 -0.1220 1.8930 -0.5670
- 1.0 4 c4 c4 n2= h1 -2.5230 2.8480 2.0590 -3.6920 4.0610 -1.5440
- 1.0 4 h1 c4 n2= h1 -1.8950 1.2210 -0.7460 0.1100 0.0650 0.1090
- 1.0 6 c3a c3a c3a n3o 0.0000 7.7594 0.0000 0.0000 0.0000 0.0000
- 1.0 6 h1 c3a c3a n3o 0.0000 -8.0369 0.0000 0.0000 0.0000 0.0000
- 1.0 6 c3a c3a n3o o1= 0.0000 0.0000 0.0000 0.0000 -3.4207 0.0000
- 1.0 6 h1 c4 n3o o1= 0.0000 -0.3086 0.0000 0.0000 1.0352 0.0000
- 1.0 6 o1= n3o o2 c4 -3.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.0 7 o1= c3' n3m c3' -1.5747 2.3997 -0.2851 -0.3038 -0.0548 -0.3188
- 1.0 7 c4 c4 o2 c3' -0.4620 1.4492 -0.6765 -0.0890 -0.9159 0.7229
- 1.0 7 h1 c4 o2 c3' -0.4990 2.8061 -0.0401 -0.3142 -0.8699 0.0971
- 1.0 7 c4 c3' o2 c4 0.9701 -2.5169 1.7195 0.8831 -0.8203 0.2405
- 1.0 7 o1= c3' o2 c4 5.9732 2.7261 1.9052 2.3573 1.0059 -0.0327
- 1.0 7 o1= c3' c4 h1 -2.0667 0.7308 -0.2083 14.4728 0.3339 0.0800
- 1.0 7 o2 c3' c4 h1 -0.0241 1.4427 0.1212 13.2959 0.8005 -0.0071
- 1.0 10 c3a c3a c3a si4 0.0000 -5.5448 0.0000 0.0000 4.3281 0.0000
- 1.0 10 h1 c3a c3a si4 0.0000 4.5914 0.0000 0.0000 1.1079 0.0000
- 1.0 10 c3a c3a si4 h1 0.0000 0.0000 -0.2779 0.0000 0.0000 -0.1932
- 1.0 10 h1 c4 si4 c4 0.0000 0.0000 0.3382 0.0000 0.0000 0.4272
-
-
-#wilson_out_of_plane compass
-
-> E = K * (Chi - Chi0)^2
-
-!Ver Ref I J K L K Chi0
-!---- --- ---- ---- ---- ---- ------- ----
- 1.0 1 c3a c3a c3a c3a 7.1794 0.0
- 1.0 1 c3a c3a c3a c4 7.8153 0.0
- 1.0 1 c3a c3a c3a h1 4.8912 0.0
- 1.0 3 c3a c3a c3a o2 13.0421 0.0
- 1.0 4 c3a c3a c3a n2= 8.0000 0.0
- 1.0 4 c3a c3a c3a p4= 6.7090 0.0
- 1.0 6 c3a c3a c3a n3o 0.9194 0.0
- 1.0 6 c3a n3o o1= o1= 36.2612 0.0
- 1.0 6 c4 n3o o1= o1= 44.3062 0.0
- 1.0 6 h1 n3o o1= o1= 38.5581 0.0
- 1.0 6 o1= n3o o1= o2 45.0000 0.0
- 1.0 7 c3' c3' n3m c3a 0.0000 0.0
- 1.0 7 c3' c3a c3a c3a 17.0526 0.0
- 1.0 7 c3' n3m c3' c3a 0.0000 0.0
- 1.0 7 c3a c3a n3m c3a 17.0526 0.0
-!1.0 7 c3a c3a c3a n3m 17.0526 0.0
- 1.0 7 c3a c3' n3m o1= 30.0000 0.0
-!1.0 7 c3a c3a c3' c3a 17.0526 0.0
-!1.0 7 c3a c3' o1= n3m 30.0000 0.0
- 1.0 7 c3a o1= c3' n3m 30.0000 0.0
- 1.0 7 c4 c3' o2 o1= 46.9264 0.0
- 1.0 10 c3a c3a si4 c3a 5.3654 0.0
-
-
-#angle-angle compass
-
-> E = K * (Theta - Theta0) * (Theta' - Theta0')
-
-! J' I' K'
-!Ver Ref I J K K
-!---- --- ---- ---- ---- ---- -------
- 1.0 1 c3a c3a c3a c3a 0.0000
- 1.0 1 c3a c3a c3a h1 0.0000
- 1.0 1 c3a c3a h1 c3a 0.0000
- 1.0 1 c4 c4 c3a h1 2.0403
- 1.0 1 h1 c4 c3a h1 3.0118
- 1.0 1 c3a c4 c4 h1 -1.8202
- 1.0 1 c4 c4 c4 c4 -0.1729
- 1.0 1 c4 c4 c4 h1 -1.3199
- 1.0 1 h1 c4 c4 h1 -0.4825
- 1.0 1 c3a c4 h1 c4 1.0827
- 1.0 1 c3a c4 h1 h1 2.3794
- 1.0 1 c4 c4 h1 c4 0.1184
- 1.0 1 c4 c4 h1 h1 0.2738
- 1.0 1 h1 c4 h1 h1 -0.3157
- 1.0 3 c3a c3a c3a o2 0.0000
- 1.0 3 c3a c3a o2 c3a 0.0000
- 1.0 3 c4 c4 c4 o2 -0.8330
- 1.0 3 h1 c4 c4 o2 2.5926
- 1.0 3 c4 c4 h1 o2 3.9177
- 1.0 3 h1 c4 h1 o2 2.4259
- 1.0 3 c4 c4 o2 c4 -3.5744
- 1.0 3 c4 c4 o2 h1 0.1689
- 1.0 3 h1 c4 o2 h1 2.1283
- 1.0 4 h1 c4 c4 n2= 1.0910
- 1.0 4 c4 c4 h1 n2= 2.7530
- 1.0 4 h1 c4 h1 n2= 1.7680
- 1.0 4 c4 c4 n2= h1 -1.3060
- 1.0 4 h1 c4 n2= h1 -2.9470
- 1.0 7 h1 c4 c3' o2 4.7955
- 1.0 7 c3' c4 h1 h1 -1.7653
- 1.0 11 h1 c4 c3' h1 0.0
- 1.0 10 h1 c4 h1 si4 0.0000
- 1.0 10 h1 c4 si4 h1 2.2050
- 1.0 10 c4 si4 c4 h1 3.3827
- 1.0 10 c4 si4 c4 si4 1.3465
- 1.0 10 h1 si4 c4 h1 4.6809
- 1.0 10 si4 si4 c4 si4 -5.6849
- 1.0 10 c4 si4 h1 c4 2.7963
- 1.0 10 c4 si4 h1 h1 4.4559
- 1.0 10 c4 si4 h1 si4 3.4758
- 1.0 10 h1 si4 h1 h1 2.0665
- 1.0 10 si4 si4 h1 si4 3.4924
- 1.0 10 c4 si4 si4 c4 2.0805
- 1.0 10 c4 si4 si4 h1 -2.9623
- 1.0 10 c4 si4 si4 si4 4.5272
- 1.0 10 h1 si4 si4 h1 1.6082
- 1.0 10 si4 si4 si4 h1 4.1996
-
-
-#angle-angle-torsion_1 compass
-
-> E = K * (Theta - Theta0) * (Theta' - Theta0') * cos(Phi)
-
-!Ver Ref I J K L K(Ang,Ang,Tor)
-!---- --- ---- ---- ---- ---- --------------
- 1.0 1 c3a c3a c3a c3a 0.0000
- 1.0 1 c3a c3a c3a c4 -14.4097
- 1.0 1 c3a c3a c3a h1 -4.8141
- 1.0 1 c4 c3a c3a h1 4.4444
- 1.0 1 h1 c3a c3a h1 0.3598
- 1.0 1 c3a c3a c4 h1 -5.8888
- 1.0 1 c4 c4 c4 c4 -22.0450
- 1.0 1 c4 c4 c4 h1 -16.1640
- 1.0 1 h1 c4 c4 h1 -12.5640
- 1.0 3 c3a c3a c3a o2 -21.0247
- 1.0 3 h1 c3a c3a o2 4.2296
- 1.0 3 c3a c3a o2 h1 -4.6072
- 1.0 3 c4 c4 c4 o2 -29.0420
- 1.0 3 h1 c4 c4 o2 -20.2006
- 1.0 3 o2 c4 c4 o2 -14.0484
- 1.0 3 c4 c4 o2 c4 -19.0059
- 1.0 3 c4 c4 o2 h1 -12.1038
- 1.0 3 h1 c4 o2 c4 -16.4438
- 1.0 3 h1 c4 o2 h1 -10.5093
- 1.0 4 c4 c4 c4 n2= 0.0000
- 1.0 4 h1 c4 c4 n2= -27.5060
- 1.0 4 c4 c4 n2= h1 -8.8980
- 1.0 4 h1 c4 n2= h1 -9.6280
- 1.0 4 h1 c4 p4= c4 -25.5460
- 1.0 4 h1 c4 p4= h1 -16.0180
- 1.0 4 h1 c4 p4= n2= -19.9340
- 1.0 4 h1 n2= p4= c4 -11.1020
- 1.0 4 h1 n2= p4= h1 -3.7880
- 1.0 6 c3a c3a c3a n3o -34.9681
- 1.0 6 h1 c3a c3a n3o 2.1508
- 1.0 6 c3a c3a n3o o1= -18.0436
- 1.0 6 h1 c4 n3o o1= -16.2615
- 1.0 7 o1= c3' n3m c3' -3.3556
- 1.0 7 c4 c4 o2 c3' -15.7082
- 1.0 7 h1 c4 o2 c3' -13.1500
- 1.0 7 c4 c3' o2 c4 -12.2070
- 1.0 7 o1= c3' o2 c4 -32.9368
- 1.0 7 o1= c3' c4 h1 -23.1923
- 1.0 7 o2 c3' c4 h1 -13.9734
- 1.0 10 c4 si4 c4 h1 -17.5802
- 1.0 10 h1 si4 c4 h1 -12.9341
- 1.0 10 h1 c4 si4 si4 -13.3679
- 1.0 10 c4 si4 si4 h1 -16.9141
- 1.0 10 h1 si4 si4 h1 -10.8232
- 1.0 10 h1 si4 si4 si4 -12.2900
-
-
-#nonbond(9-6) compass
-
-> E = eps(ij) [2(r(ij)*/r(ij))**9 - 3(r(ij)*/r(ij))**6]
-> where r(ij) = [(r(i)**6 + r(j)**6))/2]**(1/6)
->
-> eps(ij) = 2 sqrt(eps(i) * eps(j)) *
-> r(i)^3 * r(j)^3/[r(i)^6 + r(j)^6]
-
-@combination sixth-power
-@type r-eps
-
-!Ver Ref I r eps
-!---- --- ---- --------- ---------
- 1.0 1 c3a 3.9150 0.0680
- 1.0 1 c4 3.8540 0.0620
- 1.0 1 c43 3.8540 0.0400
- 1.0 1 c44 3.8540 0.0200
- 1.0 1 h1 2.8780 0.0230
- 1.0 2 o2z 3.3000 0.0800
- 1.0 2 si4 4.4050 0.1980
- 1.0 2 si4c 4.2900 0.1310
- 1.0 3 c4o 3.8150 0.0680
- 1.0 3 h1o 1.0870 0.0080
- 1.0 3 o2 3.3000 0.0800
- 1.0 3 o2e 3.3000 0.1200
- 1.0 3 o2h 3.5800 0.0960
- 1.0 4 n2= 3.8300 0.0960
- 1.0 4 p4= 4.2950 0.0650
- 1.0 5 he 2.9000 0.0050
- 1.0 5 ne 3.2000 0.0550
- 1.0 5 ar 3.8800 0.2000
- 1.0 5 kr 4.3000 0.2800
- 1.0 5 xe 4.2600 0.3900
- 1.0 5 h1h 1.4210 0.0216
- 1.0 5 n1n 3.8008 0.0598
- 1.0 5 c1o 4.0120 0.0530
- 1.0 5 o1o 3.4758 0.0780
- 1.0 5 o1c 3.6020 0.0850
- 1.0 5 n1o 3.4600 0.1280
- 1.0 5 o1n 3.3000 0.1560
- 1.0 5 c2= 3.9150 0.0680
- 1.0 5 s2= 4.0470 0.1250
- 1.0 5 n2o 3.5290 0.3330
- 1.0 5 o1= 3.4300 0.1920
- 1.0 5 o1=* 3.3600 0.0670
- 1.0 5 s1= 4.0070 0.3130
- 1.0 6 n3o 3.7600 0.0480
- 1.0 6 o12 3.4000 0.0480
- 1.0 6 o2n 3.6500 0.2000
- 1.0 7 c3' 3.9000 0.0640
- 1.0 7 n3m 3.7200 0.1500
- 1.0 7 o2s 3.3000 0.0960
- 1.1 8 c4o 3.8700 0.0748
- 1.1 8 c41o 3.8700 0.1080
- 1.1 8 c43o 3.6700 0.0498
- 1.0 9 c4z 3.6500 0.0800
- 1.0 9 n1z 3.5200 0.0850
- 1.0 9 n2t 3.3000 0.0500
- 1.0 9 n2z 3.4000 0.1200
-
-
-#bond_increments compass
-
-!Ver Ref I J DeltaIJ DeltaJI
-!---- --- ---- ---- ------- -------
- 1.0 1 c3a c3a 0.0000 0.0000
- 1.0 1 c3a c4 0.0000 0.0000
- 1.0 1 c3a h1 -0.1268 0.1268
- 1.0 1 c4 c4 0.0000 0.0000
- 1.0 1 c4 h1 -0.0530 0.0530
- 1.0 2 o2z si4 -0.2225 0.2225
- 1.0 3 c3a o2e 0.0420 -0.0420
- 1.0 3 c3a o2h 0.0420 -0.0420
- 1.0 3 c4 o2e 0.1600 -0.1600
- 1.0 3 c4 o2h 0.1600 -0.1600
- 1.0 3 h1 o2 0.4200 -0.4200
- 1.0 3 h1 o2h 0.4200 -0.4200
- 1.0 4 c3a n2= 0.1990 -0.1990
- 1.0 4 c3a p4= -0.0600 0.0600
- 1.0 4 c4 n2= 0.3450 -0.3450
- 1.0 4 c4 p4= -0.0500 0.0500
- 1.0 4 cl1p p4= -0.1200 0.1200
- 1.0 4 f1p p4= -0.1800 0.1800
- 1.0 4 h1 n2= 0.3280 -0.3280
- 1.0 4 h1 p4= -0.0500 0.0500
- 1.0 4 n2= n2= 0.0000 0.0000
- 1.0 4 n2= n3 0.0250 -0.0250
- 1.0 4 n2= o2 -0.0430 0.0430
- 1.0 4 n2= p4= -0.3500 0.3500
- 1.0 4 n3 p4= -0.1200 0.1200
- 1.0 4 o2 p4= -0.1400 0.1400
- 1.0 5 c1o o1c -0.0203 0.0203
- 1.0 5 c2= o1= 0.4000 -0.4000
- 1.0 5 c2= s1= 0.0258 -0.0258
- 1.0 5 n2o o1= 0.0730 -0.0730
- 1.0 5 h1h h1h 0.0000 0.0000
- 1.0 5 n1n n1n 0.0000 0.0000
- 1.0 5 n1o o1n 0.0288 -0.0288
- 1.0 5 o1= s2= -0.2351 0.2351
- 1.0 5 o1o o1o 0.0000 0.0000
- 1.0 6 c3a n3o 0.2390 -0.2390
- 1.0 6 c4 n3o 0.2100 -0.2100
- 1.0 6 c4 o2n 0.3170 -0.3170
- 1.0 6 h1 n3o 0.1880 -0.1880
- 1.0 6 n3o o1= 0.4280 -0.4280
- 1.0 6 n3o o2n 0.0010 -0.0010
- 1.0 7 c3' o2e 0.1120 -0.1120
- 1.0 7 c3' c4 0.0000 0.0000
- 1.0 7 c3' o1= 0.4500 -0.4500
- 1.0 7 c3' c3a 0.0350 -0.0350
- 1.0 7 c3' n3m 0.0000 0.0000
- 1.0 7 c3a n3m 0.0950 -0.0950
- 1.1 8 h1 o2h 0.4100 -0.4100
- 1.0 9 n2z c4 -0.3110 0.3110
- 1.0 9 n2z h1 -0.3350 0.3350
- 1.0 9 n2t n1t 0.3860 -0.3860
- 1.0 9 n2t n2z 0.2470 -0.2470
- 1.0 10 c3a si4 -0.1170 0.1170
- 1.0 10 c4 si4 -0.1350 0.1350
- 1.0 10 h1 si4 -0.1260 0.1260
-
-#templates compass
-
-type: ?
- ! anything
- template: (>*)
-end_type
-
-type: ar
- ! Argon atom
- template: (>Ar)
-end_type
-
-type:c1o
- ! Carbon in CO
- template: [>C[~O]]
-end_type
-
-type:c2=
- ! Carbon in =C= (e.g. CO2, CS2)
- template: [>C[~*][~*]]
-end_type
-
-type:c3'
- ! Carbonyl carbon [one polar substituent such as O,N]
- ! e.g. amide, acid and ester
- template: (>C (~O) (~*) (~*))
- atom_test:1
- hybridization:sp2
- end_test
- atom_test:3
- allowed_elements: C, H
- end_test
- atom_test:4
- allowed_elements: O, N
- end_test
-end_type
-
-type:c3a
- ! SP2 aromatic carbon
- template:(>C(~*)(~*)(~*))
- atom_test:1
- hybridization: SP2
- aromaticity:AROMATIC
- end_test
-end_type
-
-type:c3a
- ! Transferred from pcff - may not be required.
- ! This is used for aromatic carbons that fail the aromaticity test because
- ! the current ring checker is too lame to figure on a ring with more than
- ! seven or eight sides. The NON_AROMATIC test is to eliminate the conflict
- ! with the above 'c3a' definition. This can be removed when the ring checker
- ! is made more robust.
- template: [>C(-*)(:*)(:*)]
- atom_test:1
- hybridization:SP2
- aromaticity:NON_AROMATIC
- end_test
-end_type
-
-type:c4
- ! generic SP3 carbon
- template: (>C(-*)(-*)(-*)(-*))
- atom_test:1
- hybridization:SP3
- end_test
-end_type
-
-type:c41o
- ! Carbon, sp3, in methanol (and dimethyl ether?)
- template: [>C(-O(-*))(-H)(-H)(-H)]
- atom_test:1
- hybridization:SP3
- end_test
- atom_test:3
- allowed_elements:C,H
-end_type
-
-type: c43
- ! sp3 carbon with 1 h and 3 heavy atoms
- template: (>C(-H)(-*)(-*)(-*))
- atom_test:1
- hybridization:SP3
- atom_test:3
- disallowed_elements:H
- atom_test:4
- disallowed_elements:H
- atom_test:5
- disallowed_elements:H
- end_test
-end_type
-
-type:c43o
- ! Carbon, sp3, in secondary alcohols
- template: [>C(-O(-H))(-H)(-C)(-C)]
- atom_test:1
- hybridization:SP3
- end_test
-end_type
-
-type: c44
- ! sp3 carbon with four heavy atoms attached
- template: (>C(-*)(-*)(-*)(-*))
- atom_test:1
- hybridization:SP3
- atom_test:2
- disallowed_elements:H
- atom_test:3
- disallowed_elements:H
- atom_test:4
- disallowed_elements:H
- atom_test:5
- disallowed_elements:H
- end_test
-end_type
-
-type: c4o
- ! alpha carbon (e.g. alpha to oxygen in ethers and alcohols)
- template: (>C(-O)(-*)(-*)(-*))
- atom_test:1
- hybridization:SP3
- end_test
-end_type
-
-type: c4z
- ! Carbon, sp3, bonded to -N3 (azides)
- template: (>C(-N(~N(~N)))(-*)(-*)(-*))
- atom_test:1
- hybridization:SP3
- end_test
-end_type
-
-type:h1
- ! nonpolar hydrogen
- template: (>H (-*) )
- atom_test:2
- allowed_elements:C,Si
- end_test
-end_type
-
-type:h1h
- ! Hydrogen in H2
- template: [>H[-H]]
-end_type
-
-type:h1o
- ! strongly polar hydrogen (bonded to fluorine, nitrogen, Oxygen - h* in pcff)
- template: (>H(-*))
- atom_test:2
- allowed_elements:O,N,F
- end_test
-end_type
-
-type: he
- ! Helium atom
- template: (>He)
-end_type
-
-type: kr
- ! Krypton atom
- template: (>Kr)
-end_type
-
-type:n1n
- ! Nitrogen in N2
- template: [>N[~N]]
-end_type
-
-type:n1o
- ! Nitrogen in NO
- template: [>N[~O]]
-end_type
-
-type:n1z
- ! Nitrogen, terminal atom in -N3
- template: [>N[~N[~N(~*)]]]
-end_type
-
-type:n2=
- ! Nitrogen (in phosphazenes, or generic???)
- template: [>N(~*)(~*)]
-end_type
-
-type:n2o
- ! Nitrogen in NO2
- template: [>N[~O][~O]]
-end_type
-
-type:n2t
- ! Nitrogen, central atom in -N3
- template: [>N[~N][~N(~*)]]
-end_type
-
-type:n2z
- ! Nitrogen, first atom in -N3
- template: (>N[~N[~N]](~*))
-end_type
-
-type: n3m
- ! sp3 nitrogen in amides without hydrogen
- template: (>N(-C[=O])(-C)(-C))
- atom_test:1
- hybridization:SP3
- end_test
-end_type
-
-type: n3o
- ! Nitrogen in nitro group
- template: (>N[~O][~O](~O(~C)))
-end_type
-
-type: ne
- ! Neon atom
- template: (>Ne)
-end_type
-
-type:o1=
- ! Oxygen in NO2 and SO2 [and carbonyl]
- template: (>O(~*))
- atom_test:2
- allowed_elements:N,S,C
- end_test
-end_type
-
-type:o1=*
- ! Oxygen in CO2
- template: [>O[~C[~O]]]
-end_type
-
-type:o12
- ! Oxygen in nitro group -NO2
- template: [>O[~N[~O](~*)]]
-end_type
-
-type:o1c
- ! Oxygen in CO
- template: [>O[~C]]
-end_type
-
-type:o1n
- ! Oxygen in NO
- template: [>O[~N]]
-end_type
-
-type:o1o
- ! Oxygen in O2
- template: [>O[~O]]
-end_type
-
-type:o2
- ! Generic oxygen with two bonds attached
- template: [>O(~*)(~*)]
-end_type
-
-type:o2e
- ! Ether oxygen
- template: [>O(-C)(-C)]
- atom_test: 1
- aromaticity:NON_AROMATIC
- end_test
-end_type
-
-type:o2h
- ! Hydroxyl oxygen
- template: (>O[-H](~*))
-end_type
-
-type:o2n
- ! Oxygen in nitrates
- template: (>O[~N[~O][~O]](~C))
-end_type
-
-type:o2s
- ! Ester oxygen
- template: (>O[~C[~O](~*)](~C))
-end_type
-
-type: o2z
- ! Oxygen in siloxanes and zeolites
- template: (>O(-Si)(-*) )
- atom_test: 3
- allowed_elements: Si, H
- end_test
-end_type
-
-type: p4=
- ! Phosphorous [in phosphazenes]
- template: (>P(~*)(~*)(~*)(~*))
-end_type
-
-type:s1=
- ! Sulfur in CS2
- template: [>S[~C[~S]]]
-end_type
-
-type:s2=
- ! Sulfur in SO2
- template: [>S[~O][~O]]
-end_type
-
-type: si4
- ! Generic silicon with four bonds attached
- template: (>Si(-*)(-*)(-*)(-*))
-end_type
-
-type: si4c
- ! A subset of si4, non-hydrogen atom attached [siloxanes??]
- template: (>Si(-O)(-*)(-*)(-*))
- atom_test: 3
- allowed_elements: O, C
- end_test
- atom_test: 4
- allowed_elements: O, C
- end_test
- atom_test: 5
- allowed_elements: O, C
- end_test
-end_type
-
-type: xe
- ! Xenon atom
- template: (>Xe)
-end_type
-
-precedence:
-(?
- (ar)
- (c1o)
- (c2=)
- (c3a) (c3')
- (c4 (c43 (c43o)) (c44) (c4o(c41o)) (c4z) )
- (h1) (h1h) (h1o)
- (he)
- (kr)
- (n1n) (n1o) (n1z)
- (n2= (n2o) (n2t) (n2z) )
- (n3m) (n3o)
- (ne)
- (o1= (o1=*) (o12) (o1c) (o1n) ) (o1o)
- (o2 (o2e(o2s)) (o2h) (o2n) (o2z) )
- (p4=)
- (s1=)
- (s2=)
- (si4 (si4c) )
- (xe)
-)
-end_precedence
-
-
-
-#reference 1
-@Author tester
-@Date 01-Jun-09
-Barebones compass for aromatic & aliphatic hydrocarbons from H. Sun JCP B102, 7361-2 (1998)
-
-This file created by Materials Design, Inc. (www.materialsdesign.com) Please realize that
-we neither support this version, nor make any warranty as to the correctness of the parameters.
-We have checked the numbers against the literature, but of course there may still be errors,
-including errors of interpretation. Also, the current version of COMPASS may well be different
-that that originally published.
-
-If you have comments or suggestions, feel free to email Paul Saxe at psaxe (at) materialsdesign.com
-
-#reference 2
-@Author tester
-@Date 27-Jun-09
-Parameters for siloxanes from Sun/Rigby Spectrochim. Acta A53, 1301-23 (1997) (o2 later renamed to o2z)
-
-#reference 3
-@Author tester
-@Date 27-Jun-09
-Parameters for ethers and alcohols from Rigby/Sun/Eichinger Polym. Int. 44, 311-330 (1997)
-
-#reference 4
-@Author tester
-@Date 30-Jun-09
-Parameters for phosphazenes from Comput. Theor. Polym. Sci. 8, 229-246 (1998)
-
-#reference 5
-@Author tester
-@Date 28-Jun-09
-Parameters for He,Ne,Ar,Kr,Xe,H2,O2,N2,NO,CO,CO2,NO2,CS2,SO2 from JPC B104, 4951-7 (2000)
-
-#reference 6
-@Author tester
-@Date 29-Jun-09
-Parameters for nitrate esters from JPC B104, 2477-89 (2000)
-
-#reference 7
-@Author tester
-@Date 30-Jun-09
-Parameters for Ultem (imides) from Polymer 43, 599-607 (2002)
-
-#reference 8
-@Author tester
-@Date 30-Jun-09
-Parameters for 2y and 3y alcohols from Fluid Phase Equilibria 217, 77-87 (2004)
-
-#reference 9
-@Author tester
-@Date 30-Jun-09
-Parameters for aliphatic azides from J. Comput. Chem. 25, 61-71 (2004)
-
-#reference 10
-@Author tester
-@Date 02-Jul-09
-Ref 2 missing -C-Si- params; assume values from Macromols 28, 701-712 (1995) (see pcff)
diff --git a/tools/msi2lmp/biosym_frc_files/cvff.frc b/tools/msi2lmp/biosym_frc_files/cvff.frc
deleted file mode 100644
index e3791aa86d1e2a764f3a68221fe5f50148107b48..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/biosym_frc_files/cvff.frc
+++ /dev/null
@@ -1,4716 +0,0 @@
-!BIOSYM forcefield 1
-
-#version cvff.frc 1.2 13-Dec-90
-#version cvff.frc 1.3 28-Feb-91
-#version cvff.frc 1.4 12-Mar-91
-#version cvff.frc 1.5 19-Mar-91
-#version cvff.frc 1.6 17-Jul-91
-#version cvff.frc 1.7 15-Oct-91
-#version cvff.frc 1.8 07-Nov-91
-#version cvff.frc 1.9 09-Mar-92
-#version cvff.frc 2.0 22-Jul-92
-#version cvff.frc 2.1 02-Sep-92
-#version cvff.frc 2.2 11-Sep-94
-#version cvff.frc 2.3 29-Jul-93
-#version cvff.frc 2.4 01-Mar-02
-
-! Currently Insight does not handle version numbers on lines correctly.
-! It uses the first occurence of a line, so when making changes you
-! can either comment the original out temporarily or put the correct
-! line first.
-
-
-
-#define cvff_nocross_nomorse
-
-> This is the new format version of the cvff forcefield
-
-!Ver Ref Function Label
-!---- --- --------------------------------- ------
- 2.0 18 atom_types cvff
- 1.0 1 equivalence cvff
- 2.0 18 auto_equivalence cvff_auto
- 1.0 1 hbond_definition cvff
- 2.0 18 quadratic_bond cvff cvff_auto
- 2.0 18 quadratic_angle cvff cvff_auto
- 2.0 18 torsion_1 cvff cvff_auto
- 2.0 18 out_of_plane cvff cvff_auto
- 1.0 1 nonbond(12-6) cvff
-
-
-#define cvff
-
-> This is the new format version of the cvff forcefield
-
-!Ver Ref Function Label
-!---- --- --------------------------------- ------
- 2.0 18 atom_types cvff
- 1.0 1 equivalence cvff
- 2.0 18 auto_equivalence cvff_auto
- 1.0 1 hbond_definition cvff
- 2.0 18 morse_bond cvff cvff_auto
- 2.0 18 quadratic_angle cvff cvff_auto
- 2.0 18 torsion_1 cvff cvff_auto
- 2.0 18 out_of_plane cvff cvff_auto
- 1.0 1 bond-bond cvff
- 1.0 1 bond-angle cvff
- 1.0 1 angle-angle-torsion_1 cvff
- 1.0 1 out_of_plane-out_of_plane cvff
- 1.0 1 angle-angle cvff
- 1.0 1 nonbond(12-6) cvff
-
-
-
-#define cvff_nocross
-
-> This is the new format version of the cvff forcefield
-
-!Ver Ref Function Label
-!---- --- --------------------------------- ------
- 2.0 18 atom_types cvff
- 1.0 1 equivalence cvff
- 2.0 18 auto_equivalence cvff_auto
- 1.0 1 hbond_definition cvff
- 2.0 18 morse_bond cvff cvff_auto
- 2.0 18 quadratic_angle cvff cvff_auto
- 2.0 18 torsion_1 cvff cvff_auto
- 2.0 18 out_of_plane cvff cvff_auto
- 1.0 1 nonbond(12-6) cvff
-
-
-
-#define cvff_nomorse
-
-> This is the new format version of the cvff forcefield
-
-!Ver Ref Function Label
-!---- --- --------------------------------- ------
- 2.0 18 atom_types cvff
- 1.0 1 equivalence cvff
- 2.0 18 auto_equivalence cvff_auto
- 1.0 1 hbond_definition cvff
- 2.0 18 quadratic_bond cvff cvff_auto
- 2.0 18 quadratic_angle cvff cvff_auto
- 2.0 18 torsion_1 cvff cvff_auto
- 2.0 18 out_of_plane cvff cvff_auto
- 1.0 1 bond-bond cvff
- 1.0 1 bond-angle cvff
- 1.0 1 angle-angle-torsion_1 cvff
- 1.0 1 out_of_plane-out_of_plane cvff
- 1.0 1 angle-angle cvff
- 1.0 1 nonbond(12-6) cvff
-
-
-
-
-#atom_types cvff
-
-> Atom type definitions for any variant of cvff
-> Masses from CRC 1973/74 pages B-250.
-
-!Ver Ref Type Mass Element Connections Comment
-!---- --- ---- ---------- ------- -----------------------------------------
- 1.0 1 h 1.007970 H 1 Hydrogen bonded to C. Masses from CRC 1973/74 pages B-250.
- 1.0 1 d 2.014000 D 1 General Deuterium Atom
- 1.0 1 hn 1.007970 H 1 Hydrogen bonded to N
- 1.0 1 ho 1.007970 H 1 Hydrogen bonded to O
- 1.0 1 hp 1.007970 H 1 Hydrogen bonded to P
- 1.0 1 hs 1.007970 H 1 Hydrogen bonded to S
- 1.0 1 h* 1.007970 H 1 Hydrogen in water molecule
- 2.3 25 hspc 1.007970 H 1 Hydrogen in SPC water molecule
- 2.3 25 htip 1.007970 H 1 Hydrogen in TIP water molecule
- 1.0 1 h$ 1.007970 H 1 Hydrogen atom for automatic parameter assignment
- 1.0 1 lp 0.001097 L 1 Lone Pair (massless)
- 1.1 2 lp 1.000000 L 1 Lone Pair
- 2.0 18 h+ 1.007970 H 1 Charged hydrogen in cations
- 2.0 18 hc 1.007970 H 1 Hydrogen bonded to carbon
- 2.0 18 hi 1.007970 H 1 Hydrogen in charged imidazole ring
- 2.0 18 hw 1.007970 H 1 Hydrogen in water molecule
- 2.0 18 dw 2.014000 D 1 Deuterium in heavy water
- 1.0 1 c 12.011150 C 4 Sp3 aliphatic carbon
- 1.0 1 cg 12.011150 C 4 Sp3 alpha carbon in glycine
- 1.0 1 c' 12.011150 C 3 Sp2 carbon in carbonyl (C=O) group
- 2.0 21 c* 12.011150 C 3 Carbon in carbonyl group, non_amides
- 2.0 18 c" 12.011150 C 3 Carbon in carbonyl group, non_amides
- 1.0 1 cp 12.011150 C 3 Sp2 aromatic carbon (partial double bonds)
- 1.0 1 cr 12.011150 C 3 Carbon in guanidinium group (HN=C(NH2)2)
- 2.0 18 c+ 12.011150 C 3 C in guanidinium group
- 1.0 1 c- 12.011150 C 3 Carbon in charged carboxylate (COO-) group
- 1.0 1 ca 12.011150 C 4 General amino acid alpha carbon (sp3)
- 1.0 1 c3 12.011150 C 4 Sp3 carbon in methyl (CH3) group
- 1.0 1 cn 12.011150 C 4 Sp3 Carbon bonded to N
- 1.0 1 c2 12.011150 C 4 Sp3 carbon bonded to 2 H's, 2 heavy atoms
- 1.0 1 c1 12.011150 C 4 Sp3 carbon bonded to 1 H, 3 Heavy atoms
- 1.0 1 c5 12.011150 C 3 Sp2 aromatic carbon in five membered ring
- 1.3 6 cs 12.011150 C 3 Sp2 carbon involved in thiophene
- 1.0 1 c= 12.011150 C 3 Non-aromatic end doubly bonded carbon
- 2.0 19 c=1 12.011150 C 3 Non-aromatic, next to end doubly bonded carbon
- 2.0 19 c=2 12.011150 C 3 Non-aromatic doubly bonded carbon
- 1.0 1 ct 12.011150 C 2 Sp carbon involved in triple bond
- 1.0 1 ci 12.011150 C 3 Aromatic carbon in a charged imidazole ring (HIS+)
- 1.0 1 c$ 12.011150 C 4 Carbon atom for automatic parameter assignment
- 2.0 18 co 12.011150 C 4 Sp3 carbon in acetals
- 2.0 18 c3m 12.011150 C 4 Sp3 carbon in 3-membered ring
- 2.0 18 c4m 12.011150 C 4 Sp3 carbon in 4-membered ring
- 2.0 18 coh 12.011150 C 4 Sp3 carbon in acetals with hydrogen
- 2.0 18 c3h 12.011150 C 4 Sp3 carbon in 3-membered ring with hydrogens
- 2.0 18 c4h 12.011150 C 4 Sp3 carbon in 4-membered ring with hydrogens
- 2.0 18 ci 12.011150 C 3 Sp2 aromatic carbon in charged imidazole ring (His+)
- 1.0 1 n 14.006700 N 3 Sp2 nitrogen with 1 H, 2 heavy atoms (amide group)
- 2.3 23 no 14.006700 N 3 Sp2 nitrogen in nitro group
- 1.0 1 n2 14.006700 N 3 Sp2 nitrogen (NH2 in the guanidinium group (HN=C(NH2)2))
- 1.0 1 np 14.006700 N 2 Sp2 aromatic nitrogen (partial double bonds)
- 1.0 1 n3 14.006700 N 3 Sp3 nitrogen with three substituents
- 1.0 1 n4 14.006700 N 4 Sp3 nitrogen with four substituents
- 1.0 1 n= 14.006700 N 2 Non-aromatic end double bonded nitrogen
- 2.0 19 n=1 14.006700 N 2 Non-aromatic, next to end doubly bonded carbon
- 2.0 19 n=2 14.006700 N 2 Non-aromatic doubly bonded nitrogen
- 1.0 1 nt 14.006700 N 1 Sp nitrogen involved in triple bond
- 1.3 4 nz 14.006700 N 1 Sp nitrogen in N2
- 1.0 1 n1 14.006700 N 3 Sp2 nitrogen in charged arginine
- 1.0 1 ni 14.006700 N 3 Sp2 nitrogen in a charged imidazole ring (HIS+)
- 1.0 1 n$ 14.006700 N 3 Nitrogen atom for automatic parameter assignment
- 2.0 18 na 14.006700 N 3 Sp3 nitrogen in amines
- 2.0 18 n3m 14.006700 N 3 Sp3 nitrogen in 3- membered ring
- 2.0 18 n4m 14.006700 N 3 Sp3 nitrogen in 4- membered ring
- 2.0 18 n3n 14.00670 N 3 Sp2 nitrogen in 3- membered ring
- 2.0 18 n4n 14.00670 N 3 Sp2 nitrogen in 4- membered ring
- 2.0 18 nb 14.006700 N 3 Sp2 nitrogen in aromatic amines
- 2.0 18 nn 14.006700 N 3 Sp2 nitrogen in aromatic amines
- 2.0 18 npc 14.006700 N 3 Sp2 nitrogen in 5- or 6- membered ring bonded to a heavy atom
- 2.0 18 nh 14.006700 N 3 Sp2 nitrogen in 5-or 6- membered ring with hydrogen attached
- 2.0 18 nho 14.006700 N 3 Sp2 nitrogen in 6- membered ring next to a carbonyl group and with a hydrogen
- 2.0 18 nh+ 14.006700 N 3 Protonated nitrogen in 6- membered ring with hydrogen attached
- 2.0 18 n+ 14.006700 N 4 Sp3 nitrogen in protonated amines
- 2.0 18 nr 14.006700 N 3 Sp2 nitrogen (NH2) in guanidinium group (HN=C(NH2)2)
- 1.0 1 o' 15.999400 O 1 Oxygen in carbonyl (C=O) group
- 1.0 1 o 15.999400 O 2 Sp3 oxygen in ether or ester groups
- 1.8 14 oz 15.999400 O 1 Oxygen in Zeolite
- 1.0 1 o- 15.999400 O 1 Oxygen in charged carboxylate (COO-) group
- 1.0 1 oh 15.999400 O 2 Oxygen in hydroxyl (OH) group
- 1.0 1 o* 15.999400 O 2 Oxygen in water molecule
- 2.3 25 ospc 15.999400 O 2 Oxygen in SPC water molecule
- 2.3 25 otip 15.999400 O 2 Oxygen in TIP3P water molecule
- 1.3 8 op 15.999400 O 2 Oxygen in aromatic rings. e.g. furan
- 1.0 1 of 15.999400 O 2 Oxygen
- 1.0 1 o$ 15.999400 O 2 Oxygen atom for automatic parameter assignment
- 2.0 18 oc 15.999400 O 2 Sp3 oxygen in ether or acetals
- 2.0 18 oe 15.999400 O 2 Sp3 oxygen in ester
- 2.0 18 o3e 15.999400 O 2 Sp3 oxygen in three membered ring
- 2.0 18 o4e 15.999400 O 2 Sp3 oxygen in four membered ring
- 1.0 1 s 32.064000 S 2 Sulfur in methionine (C-S-C) group
- 1.0 1 s1 32.064000 S 2 Sulfur involved in S-S disulfide bond
- 1.0 1 sh 32.064000 S 2 Sulfur in sulfhydryl (-SH) group
- 1.3 6 sp 32.064000 S 2 Sulfur in thiophene
- 1.3 7 s' 32.064000 S 2 Sulfur in thioketone (>C=S) group
- 1.0 1 s$ 32.064000 S 2 Sulfur atom for automatic parameter assignment
- 2.0 18 sc 32.064000 S 2 Sp3 sulfur in methionines (C-S-C) group
- 2.0 18 s3e 32.06400 S 2 Sulfur in three membered ring
- 2.0 18 s4e 32.06400 S 2 Sulfur in four membered ring
- 2.0 18 s- 32.064000 S 1 Partial double sulfur bonded to something then bonded to another
-! Partial double oxygen or sulfur
- 1.0 1 p 30.973800 P 4 General phosphorous atom
- 1.8 14 pz 30.973800 P 1 Phosphorous atom in ALPO type structure
- 1.0 1 p$ 30.973800 P 4 Phosphorous atom for automatic parameter assignment
- 2.0 18 ca+ 40.079800 Ca Calcium ion Ca2+, mass = mass of Ca - 2*electron mass.
- 1.0 1 f 18.998400 F 1 Fluorine bonded to a carbon
- 1.0 1 cl 35.453000 Cl 1 Chlorine bonded to a carbon
- 1.0 1 br 79.909000 Br 1 Bromine bonded to a carbon
- 1.3 4 i 126.9045 I 1 Covalently bound Iodine
- 1.0 1 si 28.086000 Si 4 Silicon
- 1.8 14 sz 28.086000 Si 1 Silicon atom in a Zeolite or Silicate
- 1.0 1 nu 12.000000 D NULL atom for relative free energy
- 1.0 1 Cl 35.453000 Cl 1 Chloride ion Cl-
- 1.0 1 Br 79.904000 Br 1 Bromide ion Br-
- 1.0 1 Na 22.989800 Na 1 Sodium ion
- 1.3 9 ar 39.948 Ar 0 Argon atom
- 2.4 30 he 4.002600 He 0 Helium atom
- 2.1 26 al 26.982000 Al 0 Aluminium in alumino-silicate
- 2.1 26 az 26.982000 Al 0 Aluminium in alumino-silicate
- 2.1 26 Al 26.982000 Al 0 Aluminium metal
- 2.1 26 Na 22.990000 Na 0 Sodium metal
- 2.1 26 Pt 195.090000 Pt 0 Platinum metal
- 2.1 26 Pd 106.400000 Pd 0 Palladium metal
- 2.1 26 Au 196.967000 Au 0 Gold metal
- 2.1 26 Ag 107.868000 Ag 0 Silver metal
- 2.1 26 Sn 118.690000 Sn 0 Tin metal
- 2.1 26 K 39.102000 K 0 Potassium metal
- 2.1 26 Li 6.940000 Li 0 Lithium metal
- 2.1 26 Mo 95.940000 Mo 0 Molybdenum metal
- 2.1 26 Fe 55.847000 Fe 0 Iron metal
- 2.1 26 W 183.850000 W 0 Tungsten metal
- 2.1 26 Ni 58.710000 Ni 0 Nickel metal
- 2.1 26 Cr 51.996000 Cr 0 Chromium metal
- 2.1 26 Cu 63.546000 Cu 0 Copper metal
- 2.1 26 Pb 207.200000 Pb 0 Lead metal
- 2.1 27 mg 100.000000 mg 0 Magnesium
-
-
-
-#equivalence cvff
-
-> Equivalence table for any variant of cvff
-
-! Equivalences
-! -----------------------------------------
-!Ver Ref Type NonB Bond Angle Torsion OOP
-!---- --- ---- ---- ---- ----- ------- ----
- 1.0 1 h h h h h h
- 1.0 1 d h h h h h
- 1.0 1 hp h h h h h
- 2.0 18 hc h h h h h
- 1.0 1 hs h hs hs hs hs
- 1.0 1 hn hn hn hn hn hn
- 1.0 1 ho hn ho ho ho ho
- 2.0 18 hi hn hn hn hn hn
- 2.0 18 h+ hn hn hn hn hn
- 1.0 1 h* h* h* h* h* h*
- 2.3 25 hspc hspc hspc hspc hspc hspc
- 2.3 25 htip htip htip htip htip htip
- 2.0 18 hw h* h* h* h* h*
- 2.0 18 dw h* h* h* h* h*
- 1.0 1 h$ h$ h$ h$ h$ h$
- 1.0 1 lp h lp h h h
- 1.0 24 c cg c c c c
- 2.0 24 co cg c c c c
- 2.0 24 c3m cg c c c c
- 2.0 24 c4m cg c c c c
- 2.0 18 coh cg c c c c
- 2.0 18 c3h cg c c c c
- 2.0 18 c4h cg c c c c
- 1.0 1 cg cg c c c c
- 1.0 1 ca cg c c c c
- 1.0 1 cn cg c c c c
- 1.0 1 c3 cg c c c c
- 1.0 1 c2 cg c c c c
- 1.0 1 c1 cg c c c c
- 1.0 1 c' c' c' c' c' c'
- 2.0 18 c" c' c' c' c' c'
- 2.0 21 c* c' c' c' c' c'
- 1.0 1 cp c' cp cp cp cp
- 1.0 1 c5 c' c5 c5 cp cp
- 1.3 6 cs c' cs cs cs cs
- 1.0 1 cr c' cr c' cr c'
- 2.0 18 c+ c' cr c' cr c'
- 1.0 1 c- c' c' c' c' c'
- 1.0 1 c= c' c= c= c= c=
- 2.0 19 c=1 c' c=1 c= c=1 c=
- 2.0 19 c=2 c' c=2 c= c=2 c=
- 1.0 1 ct c' ct ct ct ct
- 1.0 1 ci c' ci c5 cp cp
- 1.0 1 c$ c$ c$ c$ c$ c$
- 1.0 1 n n n n n n
- 2.3 23 no n no no no no
- 2.0 18 n3n n n n n n
- 2.0 18 n4n n n n n n
- 1.0 1 n2 n n2 n n2 n2
- 1.0 1 n3 n n3 n3 n3 n3
- 2.0 18 na n n3 n3 n3 n3
- 2.0 18 n3m n n3 n3 n3 n3
- 2.0 18 n4m n n3 n3 n3 n3
- 1.0 1 n4 n n4 n3 n3 n3
- 2.0 18 n+ n n4 n3 n3 n3
- 2.0 18 nn n n3 n3 n3 n3
- 2.0 18 nb n n3 n3 n3 n3
- 1.0 1 np n np np np np
- 1.0 1 n= n n= np np np
- 2.0 19 n=1 n n=1 np np np
- 2.0 19 n=2 n n=2 np np np
- 1.0 1 nt n nt nt nt nt
- 1.3 4 nz n nz nz nz nz
- 1.0 1 n1 n n1 n n n
- 1.0 1 ni n ni np np np
- 2.0 18 nh n np np np np
- 2.0 18 npc n np np np np
- 2.0 18 nho n np np np np
- 2.0 18 nh+ n nh+ np np np
- 2.0 18 nr n n2 n2 n2 n2
- 1.0 1 n$ n$ n$ n$ n$ n$
- 1.0 1 o' o' o' o' o' o'
- 1.0 1 o o' o o o o'
- 1.8 14 oz oz oz oz oz oz
- 1.0 1 o- o' o- o- o' o'
- 1.0 1 oh o' oh o o o'
- 1.0 1 o* o* o* o* o* o*
- 2.3 25 ospc ospc ospc o* o* o*
- 2.3 25 otip otip otip o* o* o*
- 1.3 8 op o' op op op op
- 1.0 1 of o' oh o of o'
- 1.0 1 o$ o$ o$ o$ o$ o$
- 2.0 18 oc o' o o o o'
- 2.0 18 oe o' o o o o'
- 2.0 18 o3e o' o o o o'
- 2.0 18 o4e o' o o o o'
- 1.0 1 s s s s s s
- 1.0 1 s1 s s s s s
- 1.0 1 sh s sh sh sh sh
- 1.3 7 s' s' s' s' s' s'
- 1.3 6 sp s' sp sp sp sp
- 1.0 1 s$ s$ s$ s$ s$ s$
- 2.0 18 sc s s s s s
- 2.0 18 s3e s s s s s
- 2.0 18 s4e s s s s s
- 1.0 1 p p p p p p
- 1.8 14 pz p p p p p
- 1.0 1 p$ p$ p$ p$ p$ p$
- 1.0 1 ca+ ca+ ca+ ca+ ca+ ca+
- 1.0 1 f f f f f f
- 1.3 4 i i i i i i
- 1.0 1 cl cl cl cl cl cl
- 1.0 1 br br br br br br
- 1.0 1 si si si si si si
- 1.8 14 sz sz sz sz sz sz
- 1.0 1 nu nu nu nu nu nu
- 1.0 1 Cl Cl Cl Cl Cl Cl
- 1.0 1 Br Br Br Br Br Br
- 1.0 1 Na Na Na Na Na Na
- 1.3 9 ar ar ar ar ar ar
- 2.4 30 he he he he he he
- 2.1 26 al sz al si si si
- 2.1 26 az sz az sz sz sz
- 2.1 26 Al Al Br c c c
- 2.1 26 Pt Pt Br c c c
- 2.1 26 Pd Pd Br c c c
- 2.1 26 Au Au Br c c c
- 2.1 26 Ag Ag Br c c c
- 2.1 26 Sn Na Br c c c
- 2.1 26 K K Br c c c
- 2.1 26 Li Li Br c c c
- 2.1 26 Mo Mo Br c c c
- 2.1 26 Fe Fe Br c c c
- 2.1 26 W W Br c c c
- 2.1 26 Ni Ni Br c c c
- 2.1 26 Cr Cr Br c c c
- 2.1 26 Cu Cu Br c c c
- 2.1 26 Pb Pb Br c c c
- 2.1 27 mg mg sz sz sz sz
-
-
-
-#auto_equivalence cvff_auto
-
-! Equivalences
-! -----------------------------------------
-!Ver Ref Type NonB Bond Bond Angle Angle Torsion Torsion OOP OOP
-! Inct End atom Apex atom End Atoms Center Atoms End Atom Center Atom
-!---- --- ---- ---- ------ ---- ---------- --------- --------- ----------- -------- -----------
- 2.0 18 h h h h_ h_ h_ h_ h_ h_ h_
- 2.0 18 d h h h_ h_ h_ h_ h_ h_ h_
- 2.0 18 hc h h h_ h_ h_ h_ h_ h_ h_
- 2.0 18 hp h h h_ h_ h_ h_ h_ h_ h_
- 2.0 18 hs h hs h_ h_ h_ h_ h_ h_ h_
- 2.0 18 hn hn hn h_ h_ h_ h_ h_ h_ h_
- 2.0 18 hi hn hn h_ h_ h_ h_ h_ h_ h_
- 2.0 18 h+ hn hn h_ h_ h_ h_ h_ h_ h_
- 2.0 18 ho hn ho h_ h_ h_ h_ h_ h_ h_
- 2.0 18 h* h* h* h_ h_ h_ h_ h_ h_ h_
- 2.3 25 hspc hspc hspc h_ h_ h_ h_ h_ h_ h_
- 2.3 25 htip htip htip h_ h_ h_ h_ h_ h_ h_
- 2.0 18 hw h* h* h_ h_ h_ h_ h_ h_ h_
- 2.0 18 dw h* h* h_ h_ h_ h_ h_ h_ h_
- 2.0 18 lp h lp h_ h_ h_ h_ h_ h_ h_
- 2.0 24 c cg c c_ c_ c_ c_ c_ c_ c_
- 2.0 24 co cg c c_ c_ c_ c_ c_ c_ c_
- 2.0 24 c3m cg c c3m_ c3m_ c3m_ c_ c_ c_ c_
- 2.0 24 c4m cg c c4m_ c4m_ c4m_ c_ c_ c_ c_
- 2.0 18 coh cg c c_ c_ c_ c_ c_ c_ c_
- 2.0 18 c3h cg c c3m_ c3m_ c3m_ c_ c_ c_ c_
- 2.0 18 c4h cg c c4m_ c4m_ c4m_ c_ c_ c_ c_
- 2.0 18 cg cg c c_ c_ c_ c_ c_ c_ c_
- 2.0 18 ca cg c c_ c_ c_ c_ c_ c_ c_
- 2.0 18 cn cg c c_ c_ c_ c_ c_ c_ c_
- 2.0 18 c3 cg c c_ c_ c_ c_ c_ c_ c_
- 2.0 18 c2 cg c c_ c_ c_ c_ c_ c_ c_
- 2.0 18 c1 cg c c_ c_ c_ c_ c_ c_ c_
- 2.0 18 ci c' ci ci_ c_ cp_ c_ cp_ c_ cp_
- 2.0 21 c* c' c' c'_ c_ c'_ c_ c'_ c_ c'_
- 2.0 18 c" c' c' c'_ c_ c'_ c_ c'_ c_ c'_
- 2.0 18 c' c' c' c'_ c_ c'_ c_ c'_ c_ c'_
- 2.0 18 cp c' cp cp_ c_ cp_ c_ cp_ c_ cp_
- 2.0 18 c5 c' c5 cp_ c_ cp_ c_ cp_ c_ cp_
- 2.0 18 cs c' cs cp_ c_ cp_ c_ cp_ c_ cp_
- 2.0 18 cr c' cr cr_ c_ c'_ c_ c=_3 c_ c'_
- 2.0 18 c+ c' cr cr_ c_ c'_ c_ c+_ c_ c'_
- 2.0 18 c- c' c' c'_ c_ c'_ c_ c'_ c_ c'_
- 2.0 18 c= c' c= c=_3 c_ c=_ c_ c=_3 c_ c=_
- 2.0 19 c=1 c' c= c=_1 c_ c=_ c_ c=_1 c_ c=_
- 2.0 19 c=2 c' c= c=_2 c_ c=_ c_ c=_2 c_ c=_
- 2.0 18 ct c' ct ct_ c_ ct_ c_ ct_ c_ ct_
- 2.0 18 na n n3 na_ n_ na_ n_ na_ n_ na_
- 2.0 18 n3 n n3 na_ n_ na_ n_ na_ n_ na_
- 2.0 18 n3m n n3 n3m_ n3m_ n3m_ n_ na_ n_ na_
- 2.0 18 n4m n n3 n4m_ n4m_ n4m_ n_ na_ n_ na_
- 2.0 18 np n np np_ n_ np_ n_ np_ n_ np_
- 2.0 18 npc n np np_ n_ np_ n_ np_ n_ np_
- 2.0 18 nh n np np_ n_ np_ n_ np_ n_ np_
- 2.0 18 nho n np np_ n_ np_ n_ np_ n_ np_
- 2.0 18 nh+ n nh+ np_ n_ np_ n_ np_ n_ np_
- 2.0 18 ni n ni np_ n_ np_ n_ np_ n_ np_
- 2.0 18 nn n n3 na_ n_ n_ n_ n_ n_ n_
- 2.0 18 nb n n3 np_ n_ n_ n_ n_ n_ n_
- 2.0 18 n+ n n4 n+_ n_ na_ n_ na_ n_ na_
- 2.0 18 n4 n n4 n+_ n_ na_ n_ na_ n_ na_
- 2.0 18 n n n n_ n_ n_ n_ n_ n_ n_
- 2.3 23 no n n n_ n_ n_ n_ n_ n_ n_
- 2.0 18 n3n n n n3m_ n3m_ n3m_ n_ n3n_ n_ n_
- 2.0 18 n4n n n n4m_ n4m_ n4m_ n_ n_ n_ n_
- 2.0 18 nr n n2 n_ n_ n_ n_ n_ n_ n_
- 2.0 18 n2 n n2 n_ n_ n_ n_ n_ n_ n_
- 2.0 18 n1 n n1 n_ n_ n_ n_ n_ n_ n_
- 2.0 18 n= n n= n=_3 n_ n_ n_ n=_3 n_ n=_
- 2.0 19 n=1 n n= n=_1 n_ n_ n_ n=_1 n_ n=_
- 2.0 19 n=2 n n= n=_2 n_ n_ n_ n=_2 n_ n=_
- 2.0 18 nt n nt nt_ n_ nt_ n_ nt_ n_ nt_
- 2.0 18 nz n nz nz_ n_ nz_ n_ nz_ n_ nz_
- 2.0 18 o o' o o_ o_ o_ o_ o_ o_ o_
- 2.0 18 oz oz oz o_ o_ o_ o_ o_ o_ o_
- 2.0 18 o* o* o* o_ o_ o*_ o_ o_ o_ o_
- 2.3 25 otip otip otip o_ o_ o*_ o_ o_ o_ o_
- 2.3 25 ospc ospc ospc o_ o_ o*_ o_ o_ o_ o_
- 2.0 18 oh o' oh o_ o_ o_ o_ o_ o_ o_
- 2.0 18 oc o' o o_ o_ o_ o_ o_ o_ o_
- 2.0 18 oe o' o o_ o_ o_ o_ o_ o_ o_
- 2.0 18 o3e o' o o3e_ o3e_ o3e_ o_ o_ o_ o_
- 2.0 18 o4e o' o o4e_ o4e_ o4e_ o_ o_ o_ o_
- 2.0 18 op o' op op_ o_ op_ o_ o_ o_ op_
- 2.0 18 o' o' o' o'_ o'_ o_ o_ o_ o_ o_
- 2.0 18 of o' oh o_ o_ o_ o_ o_ o_ o_
- 2.0 18 o- o' o- o-_ o'_ o_ o_ o_ o_ o_
- 2.0 18 s s s s_ s_ s_ s_ s_ s_ s_
- 2.0 18 s' s' s' s'_ s'_ s_ s_ s_ s_ s_
- 2.0 18 s- s' s- s-_ s'_ s_ s_ s_ s_ s_
- 2.0 18 sc s s s_ s_ s_ s_ s_ s_ s_
- 2.0 18 s3e s s s3e_ s3e_ s3e_ s_ s_ s_ s_
- 2.0 18 s4e s s s4e_ s4e_ s4e_ s_ s_ s_ s_
- 2.0 18 s1 s s s_ s_ s_ s_ s_ s_ s_
- 2.0 18 sh s sh s_ s_ s_ s_ s_ s_ s_
- 2.0 18 sp s' sp sp_ s_ sp_ s_ sp_ s_ sp_
- 2.0 18 p p p p_ p_ p_ p_ p_ p_ p_
- 2.0 18 pz p p p_ p_ p_ p_ p_ p_ p_
- 2.0 18 ca+ ca+ ca+ ca+_ ca+_ ca+_ ca+_ ca+_ ca+_ ca+_
- 2.0 18 f f f f_ f_ f_ f_ f_ f_ f_
- 2.0 18 i i i i_ f_ i_ i_ i_ i_ i_
- 2.0 18 cl cl cl cl_ f_ cl_ c_ cl_ cl_ cl_
- 2.0 18 br br br br_ f_ br_ br_ br_ br_ br_
- 2.0 18 si si si si_ si_ si_ si_ si_ si_ si_
- 2.0 18 sz sz sz sz si_ si_ si_ si_ si_ si_
- 2.0 18 nu nu nu nu_ nu_ nu_ nu_ nu_ nu_ nu_
- 2.0 18 Cl Cl Cl Cl_ Cl_ Cl_ Cl_ Cl_ Cl_ Cl_
- 2.0 18 Br Br Br Br_ Br_ Br_ Br_ Br_ Br_ Br_
- 2.0 18 Na Na Na Na_ Na_ Na_ Na_ Na_ Na_ Na_
- 2.0 18 ar ar ar ar_ ar_ ar_ ar_ ar_ ar_ ar_
- 2.4 30 he he he he_ he_ he_ he_ he_ he_ he_
- 2.1 26 az si az az_ si_ si_ si_ si_ si_ si_
- 2.1 26 al si az az_ si_ si_ si_ si_ si_ si_
- 2.1 26 mg mg si si_ si_ si_ si_ si_ si_ si_
- 2.1 27 Al Al Al c_ c_ c_ c_ c_ c_ c_
- 2.1 27 Pb Pb Pb c_ c_ c_ c_ c_ c_ c_
- 2.1 27 Pt Pt Pt c_ c_ c_ c_ c_ c_ c_
- 2.1 27 Pd Pd Pd c_ c_ c_ c_ c_ c_ c_
- 2.1 27 Au Au Au c_ c_ c_ c_ c_ c_ c_
- 2.1 27 Ag Ag Ag c_ c_ c_ c_ c_ c_ c_
- 2.1 27 Sn Sn Sn c_ c_ c_ c_ c_ c_ c_
- 2.1 27 Li Li Li c_ c_ c_ c_ c_ c_ c_
- 2.1 27 Mo Mo Mo c_ c_ c_ c_ c_ c_ c_
- 2.1 27 Fe Fe Fe c_ c_ c_ c_ c_ c_ c_
- 2.1 27 W W W c_ c_ c_ c_ c_ c_ c_
- 2.1 27 Ni Ni Ni c_ c_ c_ c_ c_ c_ c_
- 2.1 27 Cr Cr Cr c_ c_ c_ c_ c_ c_ c_
- 2.1 27 Cu Cu Cu c_ c_ c_ c_ c_ c_ c_
-
-
-
-
-#hbond_definition cvff
-
- 1.0 1 distance 2.5000
- 1.0 1 angle 90.0000
- 1.0 1 donors hn h* hspc htip
- 1.0 1 acceptors o' o o* ospc otip
-
-#morse_bond cvff
-
-> E = D * (1 - exp(-ALPHA*(R - R0)))^2
-
-!Ver Ref I J R0 D ALPHA
-!---- --- ---- ---- ------- -------- -------
- 2.3 23 no o- 1.2178 140.2486 2.0000
- 2.3 23 no cp 1.4720 87.8132 2.0000
- 2.3 23 c' cp 1.4720 87.8132 2.0000
- 1.0 1 c o 1.4250 68.3000 2.0000
- 1.0 1 c h 1.1050 108.6000 1.7710
- 1.0 1 c c 1.5260 88.0000 1.9150
- 1.0 1 c c' 1.5200 76.0000 1.9300
- 1.0 1 c' o' 1.2300 145.0000 2.0600
- 1.0 1 n hn 1.0260 93.0000 2.2800
- 1.0 1 n lp 1.0260 93.0000 2.2800
- 1.0 1 n c' 1.3200 97.0000 2.0000
- 1.0 1 n cr 1.3200 97.0000 2.0000
- 1.0 1 c n 1.4600 72.0000 2.2900
- 1.0 1 n1 cr 1.3200 97.0000 2.0000
- 1.0 1 n1 hn 1.0260 93.0000 2.2800
- 1.0 1 n1 lp 1.0260 93.0000 2.2800
- 1.0 1 c n1 1.4600 72.0000 2.2900
- 1.0 1 oh ho 0.9600 104.0000 2.2800
- 1.0 1 oh lp 0.9600 104.0000 2.2800
- 1.0 1 oh c 1.4200 96.0000 2.0000
- 1.0 1 o ho 0.9600 95.0000 2.2800
- 1.0 1 o lp 0.9600 95.0000 2.2800
- 1.0 1 c' h 1.1050 108.6000 1.7710
- 1.0 1 c' o 1.3700 100.0000 2.0000
- 1.0 1 c' oh 1.3700 100.0000 2.0000
- 1.0 1 c' o- 1.2500 135.0000 2.0000
- 1.0 1 cp h 1.0800 116.0000 1.7700
- 1.0 1 cp cp 1.3400 120.0000 2.0000
- 1.0 1 cp c 1.5100 76.0000 1.9300
- 1.0 1 cp oh 1.3700 96.0000 2.0000
- 1.0 1 sh hs 1.3300 87.5000 1.7700
- 1.0 1 sh lp 1.3300 87.5000 1.7700
- 1.0 1 c sh 1.8200 57.0000 2.0000
- 1.0 1 c s 1.8000 57.0000 2.0000
- 1.0 1 c s1 1.8000 57.0000 2.0000
- 1.0 1 s s 2.0000 45.0000 2.0000
- 1.0 1 s1 s1 2.0000 45.0000 2.0000
- 1.0 1 n2 hn 1.0260 88.0000 2.2800
- 1.0 1 n2 lp 1.0260 88.0000 2.2800
- 1.0 1 c n2 1.4700 68.0000 2.2900
- 1.0 1 n2 c' 1.3200 97.0000 2.0000
- 1.0 1 n2 cr 1.3200 97.0000 2.0000
- 1.0 1 n2 cp 1.3200 97.0000 2.0000
- 1.0 1 n3 hn 1.0260 88.0000 2.2800
- 1.0 1 n3 lp 1.0260 88.0000 2.2800
- 1.0 1 c n3 1.4700 68.0000 2.2900
- 1.0 1 n4 hn 1.0260 88.0000 2.2800
- 1.0 1 n4 lp 1.0260 88.0000 2.2800
- 1.0 1 c n4 1.4700 68.0000 2.2900
- 1.0 1 cp np 1.2600 140.0000 2.0000
- 1.0 1 np hn 1.0260 93.0000 2.2800
- 1.0 1 np lp 1.0260 93.0000 2.2800
- 1.0 1 cp c5 1.3400 70.0000 2.0000
- 1.0 1 c5 h 1.0800 116.0000 1.7700
- 1.0 1 c5 c5 1.3900 70.0000 2.0000
- 1.0 1 c5 c 1.5100 76.0000 1.9300
- 1.0 1 c5 np 1.3800 80.0000 2.0000
- 1.2 3 c5 o 1.3700 105.0000 2.0000
- 1.3 8 c5 op 1.3700 105.0000 2.0000
- 1.2 3 c5 s 1.7300 57.0000 2.0000
- 1.3 6 cs h 1.0800 121.0000 1.7700
- 1.3 6 cs c5 1.3630 100.0000 2.0000
- 1.3 6 sp cs 1.7106 80.0000 2.0000
- 1.0 1 ci h 1.0800 116.0000 1.7700
- 1.0 1 ci ci 1.3900 70.0000 2.0000
- 1.0 1 ci c 1.5100 76.0000 1.9300
- 1.0 1 ci ni 1.3800 80.0000 2.0000
- 1.0 1 ni hn 1.0260 93.0000 2.2800
- 1.0 1 ni lp 1.0260 93.0000 2.2800
- 1.0 1 cp n 1.4200 70.0000 2.0000
- 1.0 1 o* h* 0.9600 104.0000 2.2800
- 2.3 25 ospc hspc 1.0000 104.0000 2.2800
- 2.3 25 otip htip 0.9570 104.0000 2.2800
- 1.0 1 o* lp 0.9600 104.0000 2.2800
- 1.0 1 p oh 1.5700 75.0000 2.0000
- 1.0 1 p o' 1.5300 140.0000 2.0000
- 1.0 1 p o 1.6100 61.3000 2.0000
- 1.0 1 p o- 1.5300 120.0000 2.0000
- 1.0 1 p h 1.5000 56.0000 2.0000
- 1.0 1 p lp 1.5000 56.0000 2.0000
- 1.0 1 np c 1.4750 84.2000 2.0000
- 1.0 1 n= c 1.4750 84.2000 2.0000
- 2.0 19 n=1 c 1.4750 84.2000 2.0000
- 2.0 19 n=2 c 1.4750 84.2000 2.0000
- 1.0 1 c= n= 1.2600 140.0000 2.0000
- 2.0 19 c= n=1 1.2600 140.0000 2.0000
- 2.0 19 c=1 n= 1.2600 140.0000 2.0000
- 1.0 1 cr n= 1.2600 140.0000 2.0000
- 2.0 19 cr n=1 1.2600 140.0000 2.0000
- 2.0 19 cr n=2 1.2600 140.0000 2.0000
- 1.0 1 c= c' 1.5000 80.7000 2.0000
- 2.0 19 c=1 c' 1.5000 80.7000 2.0000
- 2.0 19 c=2 c' 1.5000 80.7000 2.0000
- 1.0 1 c= c 1.5000 80.7000 2.0000
- 2.0 19 c=1 c 1.5000 80.7000 2.0000
- 2.0 19 c=2 c 1.5000 80.7000 2.0000
- 1.0 1 c= c= 1.3300 163.8000 2.0000
- 2.0 19 c= c=1 1.3300 163.8000 2.0000
- 1.0 1 c= h 1.0900 90.4000 2.0000
- 2.0 19 c=1 h 1.0900 90.4000 2.0000
- 2.0 19 c=2 h 1.0900 90.4000 2.0000
- 1.0 1 f c 1.3630 124.0000 2.0000
- 1.0 1 f lp 1.3630 124.0000 2.0000
- 1.0 1 cl c 1.7610 78.5000 2.0000
- 1.0 1 cl lp 1.7610 78.5000 2.0000
- 1.0 1 br c 1.9200 55.9000 2.0000
- 1.0 1 br lp 1.9200 55.9000 2.0000
- 1.0 1 f cp 1.3630 124.0000 2.0000
- 1.0 1 cl cp 1.7610 78.5000 2.0000
- 1.0 1 br cp 1.9200 55.9000 2.0000
- 1.0 1 si c 1.8090 59.5000 2.0000
- 1.0 1 si h 1.3820 55.6000 2.0000
- 1.0 1 si o 1.6650 98.2000 2.0000
- 1.3 4 h h 0.74611 104.207 1.9561
- 1.3 4 d d 0.74164 106.010 1.9382
- 1.3 4 f f 1.417 37.5 2.6284
- 1.3 4 cl cl 1.988 58.066 2.0183
- 1.3 4 br br 2.290 46.336 1.9469
- 1.3 4 i i 2.662 36.46 1.8383
- 1.3 4 o o 1.208 118.86 2.6484
- 1.3 4 nz nz 1.09758 226.8 2.6829
- 1.3 5 nt nt 1.09758 226.8 2.6829
- 1.3 7 c' s' 1.6110 169.3000 1.7361
- 1.8 14 oz ho 0.9600 104.0000 2.2800
- 1.0 1 sz o 1.6150 98.2000 2.0000
- 1.8 14 sz oz 1.6150 98.2000 2.0000
- 1.8 14 sz oh 1.6350 98.2000 2.0000
- 1.8 14 sz h 1.3820 55.6000 2.0000
- 1.0 1 sz c 1.8090 59.5000 2.0000
- 2.1 26 al c 1.8090 59.5000 2.0000
- 2.1 26 al h 1.3820 55.6000 2.0000
- 2.1 26 al o 1.7750 98.2000 2.0000
- 2.1 26 al oz 1.7750 98.2000 2.0000
- 2.1 26 az oz 1.7750 98.2000 2.0000
- 2.1 26 az oh 1.7750 98.2000 2.0000
- 2.1 26 az h 1.3820 55.6000 2.0000
- 2.1 26 az c 1.8090 59.5000 2.0000
- 2.1 26 az o 1.7750 98.2000 2.0000
- 2.1 28 sz sz 3.0900 392.8000 2.0000
- 2.1 28 sz az 3.0900 392.8000 2.0000
- 2.1 28 si al 3.0900 392.8000 2.0000
- 2.1 28 az az 3.0900 392.8000 2.0000
-
-
-
-#quadratic_bond cvff
-
-> E = K2 * (R - R0)^2
-
-!Ver Ref I J R0 K2
-!---- --- ---- ---- ------- --------
- 2.3 23 no o- 1.2178 560.9942
- 2.3 23 no cp 1.4720 351.2527
- 2.3 23 c' cp 1.4720 351.2527
- 1.0 1 c o 1.4250 273.2000
- 1.0 1 c h 1.1050 340.6175
- 1.0 1 c c 1.5260 322.7158
- 1.0 1 c c' 1.5200 283.0924
- 1.0 1 c' o' 1.2300 615.3220
- 1.0 1 n hn 1.0260 483.4512
- 1.0 1 n lp 1.0260 483.4512
- 1.0 1 n c' 1.3200 388.0000
- 1.0 1 n cr 1.3200 388.0000
- 1.0 1 c n 1.4600 377.5752
- 1.0 1 n1 cr 1.3200 388.0000
- 1.0 1 n1 hn 1.0260 483.4512
- 1.0 1 n1 lp 1.0260 483.4512
- 1.0 1 c n1 1.4600 377.5752
- 1.0 1 oh ho 0.9600 540.6336
- 1.0 1 oh lp 0.9600 540.6336
- 1.0 1 oh c 1.4200 384.0000
- 1.0 1 o ho 0.9600 493.8480
- 1.0 1 o lp 0.9600 493.8480
- 1.0 1 c' h 1.1050 340.6175
- 1.0 1 c' o 1.3700 400.0000
- 1.0 1 c' oh 1.3700 400.0000
- 1.0 1 c' o- 1.2500 540.0000
- 1.0 1 cp h 1.0800 363.4164
- 1.0 1 cp cp 1.3400 480.0000
- 1.0 1 cp c 1.5100 283.0924
- 1.0 1 cp oh 1.3700 384.0000
- 1.0 1 sh hs 1.3300 274.1288
- 1.0 1 sh lp 1.3300 274.1288
- 1.0 1 c sh 1.8200 228.0000
- 1.0 1 c s 1.8000 228.0000
- 1.0 1 c s1 1.8000 228.0000
- 1.0 1 s s 2.0000 180.0000
- 1.0 1 s1 s1 2.0000 180.0000
- 1.0 1 n2 hn 1.0260 457.4592
- 1.0 1 n2 lp 1.0260 457.4592
- 1.0 1 c n2 1.4700 356.5988
- 1.0 1 n2 c' 1.3200 388.0000
- 1.0 1 n2 cr 1.3200 388.0000
- 1.0 1 n2 cp 1.3200 388.0000
- 1.0 1 n3 hn 1.0260 457.4592
- 1.0 1 n3 lp 1.0260 457.4592
- 1.0 1 c n3 1.4700 356.5988
- 1.0 1 n4 hn 1.0260 457.4592
- 1.0 1 n4 lp 1.0260 457.4592
- 1.0 1 c n4 1.4700 356.5988
- 1.0 1 cp np 1.2600 560.0000
- 1.0 1 np hn 1.0260 483.4512
- 1.0 1 np lp 1.0260 483.4512
- 1.0 1 cp c5 1.3400 280.0000
- 1.0 1 c5 h 1.0800 363.4164
- 1.0 1 c5 c5 1.3900 280.0000
- 1.0 1 c5 c 1.5100 283.0924
- 1.0 1 c5 np 1.3800 320.0000
- 1.2 3 c5 o 1.3700 420.0000
- 1.3 8 c5 op 1.3700 420.0000
- 1.2 3 c5 s 1.7300 228.0000
- 1.3 6 cs h 1.0800 379.0809
- 1.3 6 cs c5 1.3630 400.0000
- 1.3 6 sp cs 1.7106 320.0000
- 1.0 1 ci h 1.0800 363.4164
- 1.0 1 ci ci 1.3900 280.0000
- 1.0 1 ci c 1.5100 283.0924
- 1.0 1 ci ni 1.3800 320.0000
- 1.0 1 ni hn 1.0260 483.4512
- 1.0 1 ni lp 1.0260 483.4512
- 1.0 1 cp n 1.4200 280.0000
- 1.0 1 o* h* 0.9600 540.6336
- 2.3 25 ospc hspc 1.0000 540.6336
- 2.3 25 otip htip 0.9570 540.6336
- 1.0 1 o* lp 0.9600 540.6336
- 1.0 1 p oh 1.5700 300.0000
- 1.0 1 p o' 1.5300 560.0000
- 1.0 1 p o 1.6100 245.2000
- 1.0 1 p o- 1.5300 480.0000
- 1.0 1 p h 1.5000 224.0000
- 1.0 1 p lp 1.5000 224.0000
- 1.0 1 np c 1.4750 336.8000
- 1.0 1 n= c 1.4750 336.8000
- 2.0 19 n=1 c 1.4750 336.8000
- 2.0 19 n=2 c 1.4750 336.8000
- 1.0 1 c= n= 1.2600 560.0000
- 2.0 19 c= n=1 1.2600 560.0000
- 2.0 19 c=1 n= 1.2600 560.0000
- 1.0 1 cr n= 1.2600 560.0000
- 2.0 19 cr n=1 1.2600 560.0000
- 2.0 19 cr n=2 1.2600 560.0000
- 1.0 1 c= c' 1.5000 322.8000
- 2.0 19 c=1 c' 1.5000 322.8000
- 2.0 19 c=2 c' 1.5000 322.8000
- 1.0 1 c= c 1.5000 322.8000
- 2.0 19 c=1 c 1.5000 322.8000
- 2.0 19 c=2 c 1.5000 322.8000
- 1.0 1 c= c= 1.3300 655.2000
- 2.0 19 c=1 c= 1.3300 655.2000
- 1.0 1 c= h 1.0900 361.6000
- 2.0 19 c=1 h 1.0900 361.6000
- 2.0 19 c=2 h 1.0900 361.6000
- 1.0 1 f c 1.3630 496.0000
- 1.0 1 f lp 1.3630 496.0000
- 1.0 1 cl c 1.7610 314.0000
- 1.0 1 cl lp 1.7610 314.0000
- 1.0 1 br c 1.9200 223.6000
- 1.0 1 br lp 1.9200 223.6000
- 1.0 1 f cp 1.3630 496.0000
- 1.0 1 cl cp 1.7610 314.0000
- 1.0 1 br cp 1.9200 223.6000
- 1.0 1 si c 1.8090 238.0000
- 1.0 1 si h 1.3820 222.4000
- 1.0 1 si o 1.6650 392.8000
- 1.3 4 h h 0.74611 398.7500
- 1.3 4 d d 0.74164 398.2400
- 1.3 4 f f 1.417 259.0700
- 1.3 4 cl cl 1.988 236.5500
- 1.3 4 br br 2.290 175.6400
- 1.3 4 i i 2.662 123.2100
- 1.3 4 o o 1.208 833.7200
- 1.3 4 nz nz 1.09758 1632.5100
- 1.3 5 nt nt 1.09758 1632.5100
- 1.3 7 c' s' 1.6110 510.2775
- 1.0 1 sz c 1.8090 238.0000
- 1.8 14 sz o 1.6150 392.8000
- 1.8 14 sz oz 1.6150 392.8000
- 1.8 14 sz oh 1.6350 392.8000
- 1.8 14 sz h 1.3820 222.4000
- 1.8 14 oz ho 0.9600 540.6336
- 2.1 26 al c 1.8090 392.8000
- 2.1 26 al h 1.3820 392.8000
- 2.1 26 al o 1.7750 392.8000
- 2.1 26 al oz 1.7750 392.8000
- 2.1 26 az c 1.8090 392.8000
- 2.1 26 az o 1.7750 392.8000
- 2.1 26 az oz 1.7750 392.8000
- 2.1 26 az oh 1.7750 392.8000
- 2.1 26 az h 1.3820 392.8000
- 2.1 28 sz f 1.6650 392.8000
- 2.1 28 sz sz 3.0900 392.8000
- 2.1 28 sz az 3.0900 392.8000
- 2.1 28 az az 3.0900 392.8000
- 2.1 28 sz al 3.0900 392.8000
- 2.1 28 si al 3.0900 392.8000
-
-
-#quadratic_angle cvff
-
-> E = K2 * (Theta - Theta0)^2
-
-!Ver Ref I J K Theta0 K2
-!---- --- ---- ---- ---- -------- -------
- 2.3 23 cp cp c' 120.0000 34.6799
- 2.3 23 cp c' o 120.0000 54.4949
- 2.3 23 cp c' o' 120.0000 54.4949
- 2.3 23 cp cp no 120.0000 34.6799
- 2.3 23 cp no o- 120.0000 54.4949
- 2.3 23 o- no o- 120.0000 113.5731
- 1.0 1 c o c' 109.5000 60.0000
- 1.0 1 h c h 106.4000 39.5000
- 1.0 1 h c c 110.0000 44.4000
- 1.0 1 c c c 110.5000 46.6000
- 1.0 1 c c' o' 120.0000 68.0000
- 1.0 1 h c c' 109.5000 45.0000
- 1.0 1 c c c' 110.5000 46.6000
- 1.0 1 c' n hn 115.0000 37.5000
- 1.0 1 c' n c 118.0000 111.0000
- 1.0 1 hn n c 122.0000 35.0000
- 1.0 1 n c c 109.5000 50.0000
- 1.0 1 n c h 109.5000 51.5000
- 1.0 1 n c c' 109.5000 50.0000
- 1.0 1 c c' n 114.1000 53.5000
- 1.0 1 o' c' n 120.0000 68.0000
- 1.0 1 c o ho 106.0000 58.5000
- 1.0 1 o c h 109.5000 57.0000
- 1.0 1 c c o 109.5000 70.0000
- 1.0 1 o c o 109.5000 70.0000
- 1.0 1 hn n hn 125.0000 33.0000
- 1.0 1 o' c' o 123.0000 145.0000
- 1.0 1 c c' o 110.0000 122.8000
- 1.0 1 c' o ho 112.0000 50.0000
- 1.0 1 h c' o 110.0000 55.0000
- 1.0 1 h c' o' 120.0000 55.0000
- 1.0 1 o- c' o- 123.0000 145.0000
- 1.0 1 c c' o- 120.0000 68.0000
- 1.0 1 h c' o- 120.0000 55.0000
- 1.0 1 c n c 120.0000 37.0000
- 1.0 1 h c' n 120.0000 45.0000
- 1.0 1 cp cp h 120.0000 37.0000
- 1.0 1 cp cp cp 120.0000 90.0000
- 1.0 1 h c cp 110.0000 44.4000
- 1.0 1 c cp cp 120.0000 44.2000
- 1.0 1 c c cp 110.5000 46.6000
- 1.0 1 cp o ho 109.0000 50.0000
- 1.0 1 o cp cp 120.0000 60.0000
- 1.0 1 c sh hs 96.0000 48.0000
- 1.0 1 h c sh 109.0000 45.0000
- 1.0 1 h c s 109.0000 45.0000
- 1.0 1 c c sh 109.0000 62.0000
- 1.0 1 c c s 109.0000 62.0000
- 1.0 1 c s c 99.0000 58.0000
- 1.0 1 c s s 109.5000 75.0000
- 1.0 1 h c n3 109.5000 57.3000
- 1.0 1 hn n3 hn 105.5000 36.0000
- 1.0 1 c n3 c 112.0000 86.3000
- 1.0 1 c n3 hn 110.0000 41.6000
- 1.0 1 c c n3 109.5000 50.0000
- 1.0 1 np cp np 134.0000 102.0000
- 1.0 1 cp cp np 120.0000 90.0000
- 1.0 1 h cp np 120.0000 50.0000
- 1.0 1 cp np cp 114.0000 75.1000
- 1.0 1 cp np hn 120.0000 27.5000
- 1.0 1 h cp c5 120.0000 37.0000
- 1.0 1 cp cp c5 120.0000 90.0000
- 1.0 1 cp c5 c5 120.0000 90.0000
- 1.0 1 c5 c5 h 120.0000 37.0000
- 1.0 1 c5 c5 c5 120.0000 90.0000
- 1.0 1 h c c5 110.0000 44.4000
- 1.0 1 c c5 c5 120.0000 44.2000
- 1.0 1 c c c5 110.5000 46.6000
- 1.0 1 np c5 np 134.0000 102.0000
- 1.0 1 c5 c5 np 120.0000 90.0000
- 1.0 1 cp c5 np 120.0000 90.0000
- 1.0 1 h c5 np 120.0000 40.0000
- 1.0 1 c5 np c5 114.0000 75.1000
- 1.0 1 c5 np hn 120.0000 27.5000
- 1.0 1 c c5 np 120.0000 50.0000
- 1.0 1 n c' n 120.0000 102.0000
- 1.0 1 cp o c 109.5000 50.0000
- 1.0 1 np cp n 120.0000 102.0000
- 1.0 1 cp cp n 120.0000 102.0000
- 1.0 1 hn n cp 115.0000 37.5000
- 1.0 1 n3 c c' 109.5000 50.0000
- 1.0 1 cp c cp 110.5000 46.6000
- 1.0 1 c o c 109.5000 60.0000
- 1.0 1 h* o* h* 104.5000 50.0000
- 2.3 25 hspc ospc hspc 109.4700 50.0000
- 2.3 25 htip otip htip 104.5200 50.0000
- 1.0 1 p o c 120.0000 72.0000
- 1.0 1 p o p 120.0000 72.0000
- 1.0 1 o p o 109.5000 110.0000
- 1.0 1 o' p o 109.5000 110.0000
- 1.0 1 o' p o' 109.5000 110.0000
- 1.0 1 o- p o- 109.5000 110.0000
- 1.0 1 o p o- 109.5000 110.0000
- 1.0 1 h p o- 109.5000 80.0000
- 1.0 1 c5 np c 128.8000 70.0000
- 1.0 1 np c o 109.5000 80.0000
- 1.0 1 np c h 109.5000 80.0000
- 1.0 1 np c c 109.5000 80.0000
- 1.0 1 c= c' n 114.1000 53.5000
- 2.0 19 c=1 c' n 114.1000 53.5000
- 2.0 19 c=2 c' n 114.1000 53.5000
- 1.0 1 c' c= c= 122.3000 36.2000
- 2.0 19 c' c=1 c= 122.3000 36.2000
- 2.0 19 c' c=2 c= 122.3000 36.2000
- 2.0 19 c' c= c=1 122.3000 36.2000
- 2.0 19 c' c=1 c=1 122.3000 36.2000
- 2.0 19 c' c=2 c=1 122.3000 36.2000
- 2.0 19 c' c= c=2 122.3000 36.2000
- 2.0 19 c' c=1 c=2 122.3000 36.2000
- 2.0 19 c' c=2 c=2 122.3000 36.2000
- 1.0 1 c c= c= 122.3000 36.2000
- 2.0 19 c c=1 c= 122.3000 36.2000
- 2.0 19 c c=2 c= 122.3000 36.2000
- 2.0 19 c c= c=1 122.3000 36.2000
- 2.0 19 c c=1 c=1 122.3000 36.2000
- 2.0 19 c c=2 c=1 122.3000 36.2000
- 2.0 19 c c= c=2 122.3000 36.2000
- 2.0 19 c c=1 c=2 122.3000 36.2000
- 2.0 19 c c=2 c=2 122.3000 36.2000
- 1.0 1 c c= h 120.0000 37.5000
- 2.0 19 c c=1 h 120.0000 37.5000
- 2.0 19 c c=2 h 120.0000 37.5000
- 1.0 1 c= c c= 110.5000 46.6000
- 2.0 19 c=1 c c= 110.5000 46.6000
- 2.0 19 c=2 c c= 110.5000 46.6000
- 2.0 19 c=1 c c=1 110.5000 46.6000
- 2.0 19 c=1 c c=2 110.5000 46.6000
- 2.0 19 c=2 c c=2 110.5000 46.6000
- 1.0 1 c' c c= 110.5000 46.6000
- 2.0 19 c' c c=1 110.5000 46.6000
- 2.0 19 c' c c=2 110.5000 46.6000
- 1.0 1 h c c= 110.0000 44.4000
- 2.0 19 h c c=1 110.0000 44.4000
- 2.0 19 h c c=2 110.0000 44.4000
- 1.0 1 c= c= h 121.2000 33.8000
- 2.0 19 c=1 c= h 121.2000 33.8000
- 2.0 19 c=2 c= h 121.2000 33.8000
- 2.0 19 c= c=1 h 121.2000 33.8000
- 2.0 19 c=1 c=1 h 121.2000 33.8000
- 2.0 19 c=2 c=1 h 121.2000 33.8000
- 2.0 19 c= c=2 h 121.2000 33.8000
- 2.0 19 c=1 c=2 h 121.2000 33.8000
- 2.0 19 c=2 c=2 h 121.2000 33.8000
- 1.0 1 c= c= np 120.0000 90.0000
- 2.0 19 c=1 c= np 120.0000 90.0000
- 2.0 19 c=2 c= np 120.0000 90.0000
- 2.0 19 c= c=1 np 120.0000 90.0000
- 2.0 19 c=1 c=1 np 120.0000 90.0000
- 2.0 19 c=2 c=1 np 120.0000 90.0000
- 2.0 19 c= c=2 np 120.0000 90.0000
- 2.0 19 c=1 c=2 np 120.0000 90.0000
- 2.0 19 c=2 c=2 np 120.0000 90.0000
- 1.0 1 c= np c= 114.0000 75.1000
- 2.0 19 c=1 np c= 114.0000 75.1000
- 2.0 19 c=2 np c= 114.0000 75.1000
- 2.0 19 c=1 np c=1 114.0000 75.1000
- 2.0 19 c=1 np c=2 114.0000 75.1000
- 2.0 19 c=2 np c=2 114.0000 75.1000
- 1.0 1 o' c' c= 120.0000 50.0000
- 2.0 19 o' c' c=1 120.0000 50.0000
- 2.0 19 o' c' c=2 120.0000 50.0000
- 1.0 1 c c= c' 120.0000 50.0000
- 2.0 19 c c=1 c' 120.0000 50.0000
- 2.0 19 c c=2 c' 120.0000 50.0000
- 1.0 1 h c= np 120.0000 40.0000
- 2.0 19 h c=1 np 120.0000 40.0000
- 2.0 19 h c=2 np 120.0000 40.0000
- 1.0 1 c np c= 120.0000 50.0000
- 2.0 19 c np c=1 120.0000 50.0000
- 2.0 19 c np c=2 120.0000 50.0000
- 1.0 1 cp np c5 114.0000 75.1000
- 1.0 1 c5 cp np 120.0000 90.0000
- 1.0 1 c5 cp n 120.0000 102.0000
- 1.0 1 f c c 107.8000 99.0000
- 1.0 1 f c h 107.1000 62.0000
- 1.0 1 cl c c 107.8000 85.0000
- 1.0 1 cl c h 107.1000 67.0000
- 1.0 1 br c c 107.8000 96.0000
- 1.0 1 br c h 107.1000 56.0000
- 1.0 1 f cp cp 120.0000 99.0000
- 1.0 1 cl cp cp 120.0000 85.0000
- 1.0 1 br cp cp 120.0000 96.0000
- 1.0 1 si c h 112.3000 34.6000
- 1.0 1 c si c 113.5000 44.4000
- 1.0 1 c si h 109.1000 32.7000
- 1.0 1 h si h 112.0000 31.8000
- 1.0 1 si c si 122.5000 42.2000
- 1.0 1 c si o 117.3000 44.1000
- 1.0 1 o si h 113.4000 33.3000
- 1.0 1 si o si 149.8000 31.1000
- 1.0 1 o si o 113.1000 42.3000
- 1.0 1 si o c 124.1000 56.4000
- 1.3 5 nt nt cp 180.0 50.0
- 1.3 5 nt nt c 180.0 50.0
- 1.3 6 cs c5 c5 112.7000 70.0000
- 1.3 6 cs c5 h 124.0000 30.0000
- 1.3 6 c5 cs h 124.0000 30.0000
- 1.3 6 cs sp cs 92.5670 126.5060
- 1.3 6 sp cs c5 111.0390 88.7595
- 1.3 6 sp cs h 119.9000 30.2723
- 1.3 7 s' c' h 121.6300 40.9360
- 1.3 7 h c' h 117.0200 26.3900
- 1.3 7 c c' c 120.0000 40.0000
- 1.3 7 s' c' c 120.0000 40.0000
- 1.3 8 c5 op c5 120.0000 75.0000
- 1.8 14 sz oz sz 149.8000 31.1000
- 1.8 14 oz sz oz 109.4700 100.3000
- 1.8 14 oz sz h 113.4000 33.3000
- 1.8 14 sz oz ho 113.4000 33.3000
- 1.8 14 az oz ho 113.4000 33.3000
- 1.8 14 h sz h 112.0000 31.8000
- 2.1 26 al oz al 149.8000 31.1000
- 2.1 26 oz al oz 109.4700 100.3000
- 2.1 26 oz al h 113.4000 33.3000
- 2.1 26 h al h 112.0000 31.8000
- 2.1 26 az oz az 149.8000 31.1000
- 2.1 26 oz az oz 109.4700 100.3000
- 2.1 26 oz az h 113.4000 33.3000
- 2.1 26 h az h 112.0000 31.8000
- 2.1 26 o al o 113.1000 42.3000
- 2.1 26 o al h 113.4000 33.3000
- 2.1 26 al oz sz 149.8000 31.1000
- 2.1 26 o az o 109.4700 42.3000
- 2.1 26 o az h 113.4000 33.3000
- 2.1 28 f sz oz 113.1000 42.3000
- 2.1 28 sz f sz 113.1000 42.3000
- 2.1 28 f sz sz 113.1000 42.3000
- 2.1 28 f sz f 113.1000 42.3000
- 2.1 28 sz sz sz 109.4700 5.0000
- 2.1 28 sz az sz 109.4700 5.0000
- 2.1 28 az sz sz 109.4700 5.0000
- 2.1 28 si si si 109.4700 5.0000
- 2.1 28 si al si 109.4700 5.0000
- 2.1 28 al si si 109.4700 5.0000
-
-
-#bond-bond cvff
-
-> E = K(b,b') * (R - R0) * (R' - R0')
-
-!Ver Ref I J K K(b,b')
-!---- --- ---- ---- ---- -------
- 1.0 1 c o c' 0.0000
- 1.0 1 h c h 0.0000
- 1.0 1 h c c 0.0000
- 1.0 1 c c c 28.5000
- 1.0 1 c c' o' 25.0000
- 1.0 1 h c c' 2.0000
- 1.0 1 c c c' 28.5000
- 1.0 1 c' n hn 2.0000
- 1.0 1 c' n c 25.3000
- 1.0 1 hn n c 2.0000
- 1.0 1 n c c 25.0000
- 1.0 1 n c h 2.0000
- 1.0 1 n c c' 25.0000
- 1.0 1 c c' n 45.9000
- 1.0 1 o' c' n 10.0000
- 1.0 1 c o ho 0.0000
- 1.0 1 o c h 0.0000
- 1.0 1 c c o 25.0000
- 1.0 1 o c o 25.0000
- 1.0 1 hn n hn 10.0000
- 1.0 1 o' c' o 0.0000
- 1.0 1 c c' o 0.0000
- 1.0 1 c' o ho 0.0000
- 1.0 1 h c' o 0.0000
- 1.0 1 h c' o' 25.0000
- 1.0 1 o- c' o- 50.0000
- 1.0 1 c c' o- 50.0000
- 1.0 1 h c' o- 50.0000
- 1.0 1 c n c 50.0000
- 1.0 1 h c' n 0.0000
- 1.0 1 cp cp h -16.0000
- 1.0 1 cp cp cp 45.0000
- 1.0 1 h c cp 0.0000
- 1.0 1 c cp cp 0.0000
- 1.0 1 c c cp 28.5000
- 1.0 1 cp o ho 0.0000
- 1.0 1 o cp cp 50.0000
- 1.0 1 c sh hs 0.0000
- 1.0 1 h c sh 0.0000
- 1.0 1 h c s 0.0000
- 1.0 1 c c sh 2.0000
- 1.0 1 c c s 2.0000
- 1.0 1 c s c 0.0000
- 1.0 1 c s s 0.0000
- 1.0 1 h c n3 0.0000
- 1.0 1 hn n3 hn 0.0000
- 1.0 1 c n3 c 0.0000
- 1.0 1 c n3 hn 0.0000
- 1.0 1 c c n3 0.0000
- 1.0 1 np cp np 0.0000
- 1.0 1 cp cp np 0.0000
- 1.0 1 h cp np 0.0000
- 1.0 1 cp np cp 0.0000
- 1.0 1 cp np hn 0.0000
- 1.0 1 h cp c5 -16.0000
- 1.0 1 cp cp c5 45.0000
- 1.0 1 cp c5 c5 0.0000
- 1.0 1 c5 c5 h -16.0000
- 1.0 1 c5 c5 c5 0.0000
- 1.0 1 h c c5 0.0000
- 1.0 1 c c5 c5 0.0000
- 1.0 1 c c c5 28.5000
- 1.0 1 np c5 np 0.0000
- 1.0 1 c5 c5 np 0.0000
- 1.0 1 cp c5 np 0.0000
- 1.0 1 h c5 np 0.0000
- 1.0 1 c5 np c5 0.0000
- 1.0 1 c5 np hn 0.0000
- 1.0 1 c c5 np 0.0000
- 1.0 1 n c' n 0.0000
- 1.0 1 cp o c 0.0000
- 1.0 1 np cp n 0.0000
- 1.0 1 cp cp n 0.0000
- 1.0 1 hn n cp 2.0000
- 1.0 1 n3 c c' 25.0000
- 1.0 1 cp c cp 28.5000
- 1.0 1 c o c 0.0000
- 1.0 1 h* o* h* -14.5000
- 1.0 1 p o c 0.0000
- 1.0 1 p o p 0.0000
- 1.0 1 o p o 80.0000
- 1.0 1 o' p o 40.0000
- 1.0 1 o' p o' 40.0000
- 1.0 1 o- p o- 40.0000
- 1.0 1 o p o- 40.0000
- 1.0 1 h p o- 0.0000
- 1.0 1 c5 np c 0.0000
- 1.0 1 np c o 0.0000
- 1.0 1 np c h 0.0000
- 1.0 1 np c c 0.0000
- 1.0 1 c= c' n 45.9000
- 2.0 19 c=1 c' n 45.9000
- 2.0 19 c=2 c' n 45.9000
- 1.0 1 c' c= c= 28.5000
- 2.0 19 c' c=1 c= 28.5000
- 2.0 19 c' c=2 c= 28.5000
- 2.0 19 c' c= c=1 28.5000
- 2.0 19 c' c=1 c=1 28.5000
- 2.0 19 c' c=2 c=1 28.5000
- 2.0 19 c' c= c=2 28.5000
- 2.0 19 c' c=1 c=2 28.5000
- 2.0 19 c' c=2 c=2 28.5000
- 1.0 1 c c= c= 28.5000
- 2.0 19 c c=1 c= 28.5000
- 2.0 19 c c=2 c= 28.5000
- 2.0 19 c c= c=1 28.5000
- 2.0 19 c c=1 c=1 28.5000
- 2.0 19 c c=2 c=1 28.5000
- 2.0 19 c c= c=2 28.5000
- 2.0 19 c c=1 c=2 28.5000
- 2.0 19 c c=2 c=2 28.5000
- 1.0 1 c c= h 0.0000
- 2.0 19 c c=1 h 0.0000
- 2.0 19 c c=2 h 0.0000
- 1.0 1 c= c c= 28.5000
- 2.0 19 c=1 c c= 28.5000
- 2.0 19 c=2 c c= 28.5000
- 2.0 19 c=1 c c=1 28.5000
- 2.0 19 c=1 c c=2 28.5000
- 2.0 19 c=2 c c=2 28.5000
- 1.0 1 c' c c= 28.5000
- 2.0 19 c' c c=1 28.5000
- 2.0 19 c' c c=2 28.5000
- 1.0 1 h c c= 0.0000
- 2.0 19 h c c=1 0.0000
- 2.0 19 h c c=2 0.0000
- 1.0 1 c= c= h 0.0000
- 2.0 19 c=1 c= h 0.0000
- 2.0 19 c=2 c= h 0.0000
- 2.0 19 c= c=1 h 0.0000
- 2.0 19 c=1 c=1 h 0.0000
- 2.0 19 c=2 c=1 h 0.0000
- 2.0 19 c= c=2 h 0.0000
- 2.0 19 c=1 c=2 h 0.0000
- 2.0 19 c=2 c=2 h 0.0000
- 1.0 1 c= c= np 0.0000
- 2.0 19 c=1 c= np 0.0000
- 2.0 19 c=2 c= np 0.0000
- 2.0 19 c= c=1 np 0.0000
- 2.0 19 c=1 c=1 np 0.0000
- 2.0 19 c=2 c=1 np 0.0000
- 2.0 19 c= c=2 np 0.0000
- 2.0 19 c=1 c=2 np 0.0000
- 2.0 19 c=2 c=2 np 0.0000
- 1.0 1 c= np c= 0.0000
- 2.0 19 c=1 np c= 0.0000
- 2.0 19 c=2 np c= 0.0000
- 2.0 19 c=1 np c=1 0.0000
- 2.0 19 c=1 np c=2 0.0000
- 2.0 19 c=2 np c=2 0.0000
- 1.0 1 o' c' c= 0.0000
- 2.0 19 o' c' c=1 0.0000
- 2.0 19 o' c' c=2 0.0000
- 1.0 1 c c= c' 0.0000
- 2.0 19 c c=1 c' 0.0000
- 2.0 19 c c=2 c' 0.0000
- 1.0 1 h c= np 0.0000
- 2.0 19 h c=1 np 0.0000
- 2.0 19 h c=2 np 0.0000
- 1.0 1 c np c= 0.0000
- 2.0 19 c np c=1 0.0000
- 2.0 19 c np c=2 0.0000
- 1.0 1 cp np c5 0.0000
- 1.0 1 c5 cp np 0.0000
- 1.0 1 c5 cp n 0.0000
- 1.0 1 f c c 0.0000
- 1.0 1 f c h 0.0000
- 1.0 1 cl c c 0.0000
- 1.0 1 cl c h 0.0000
- 1.0 1 br c c 0.0000
- 1.0 1 br c h 0.0000
- 1.0 1 f cp cp 0.0000
- 1.0 1 cl cp cp 0.0000
- 1.0 1 br cp cp 0.0000
- 1.0 1 si c h 23.8000
- 1.0 1 c si c 12.2000
- 1.0 1 c si h 6.7000
- 1.0 1 h si h 17.4000
- 1.0 1 si c si 12.2000
- 1.0 1 c si o 42.0000
- 1.0 1 o si h 27.9000
- 1.0 1 si o si 71.3000
- 1.0 1 o si o 71.3000
- 1.0 1 si o c 77.1000
- 1.3 6 cs c5 c5 0.0000
- 1.3 6 cs c5 h -16.0000
- 1.3 6 c5 cs h -16.0000
- 1.3 6 cs sp cs 0.0000
- 1.3 6 sp cs c5 0.0000
- 1.3 6 sp cs h 0.0000
- 1.8 14 h sz h 17.4000
- 1.8 14 sz oz sz 71.3000
- 1.8 14 oz sz oz 71.3000
- 1.8 14 oz sz h 27.9000
-
-#bond-angle cvff
-
-> E = K * (R - R0) * (Theta - Theta0)
-
-!Ver Ref I J K K(b,theta) K(b',theta)
-!---- --- ---- ---- ---- ---------- -----------
- 1.0 1 c o c' 57.0000 57.0000
- 1.0 1 h c h 0.0000
- 1.0 1 h c c 12.6000 38.4000
- 1.0 1 c c c 60.2000
- 1.0 1 c c' o' 30.0000 2.0000
- 1.0 1 h c c' 2.0000 38.4000
- 1.0 1 c c c' 60.2000 60.2000
- 1.0 1 c' n hn 23.3000 2.0000
- 1.0 1 c' n c 30.0000 31.5000
- 1.0 1 hn n c 2.0000 23.3000
- 1.0 1 n c c 35.0000 35.0000
- 1.0 1 n c h 40.0000 2.0000
- 1.0 1 n c c' 35.0000 35.0000
- 1.0 1 c c' n 31.5000 2.0000
- 1.0 1 o' c' n 2.0000 2.0000
- 1.0 1 c o ho 57.0000 0.0000
- 1.0 1 o c h 64.4000 0.0000
- 1.0 1 c c o 0.0000 0.0000
- 1.0 1 o c o 0.0000
- 1.0 1 hn n hn 2.0000
- 1.0 1 o' c' o 0.0000 0.0000
- 1.0 1 c c' o 0.0000 0.0000
- 1.0 1 c' o ho 0.0000 0.0000
- 1.0 1 h c' o 0.0000 0.0000
- 1.0 1 h c' o' 2.0000 30.0000
- 1.0 1 o- c' o- 0.0000
- 1.0 1 c c' o- 0.0000 30.0000
- 1.0 1 h c' o- 0.0000 30.0000
- 1.0 1 c n c 50.0000
- 1.0 1 h c' n 0.0000 0.0000
- 1.0 1 cp cp h 50.0000 0.0000
- 1.0 1 cp cp cp -50.0000
- 1.0 1 h c cp 12.6000 38.4000
- 1.0 1 c cp cp -50.0000 -50.0000
- 1.0 1 c c cp 60.2000 60.2000
- 1.0 1 cp o ho 0.0000 0.0000
- 1.0 1 o cp cp 0.0000 0.0000
- 1.0 1 c sh hs 0.0000 0.0000
- 1.0 1 h c sh 0.0000 0.0000
- 1.0 1 h c s 0.0000 0.0000
- 1.0 1 c c sh 50.0000 50.0000
- 1.0 1 c c s 50.0000 50.0000
- 1.0 1 c s c 0.0000
- 1.0 1 c s s 0.0000 0.0000
- 1.0 1 h c n3 0.0000 0.0000
- 1.0 1 hn n3 hn 0.0000
- 1.0 1 c n3 c 0.0000
- 1.0 1 c n3 hn 0.0000 0.0000
- 1.0 1 c c n3 0.0000 0.0000
- 1.0 1 np cp np 0.0000
- 1.0 1 cp cp np 0.0000 0.0000
- 1.0 1 h cp np 0.0000 50.0000
- 1.0 1 cp np cp 0.0000
- 1.0 1 cp np hn 0.0000 0.0000
- 1.0 1 h cp c5 0.0000 50.0000
- 1.0 1 cp cp c5 -50.0000 -50.0000
- 1.0 1 cp c5 c5 0.0000 0.0000
- 1.0 1 c5 c5 h 50.0000 0.0000
- 1.0 1 c5 c5 c5 0.0000
- 1.0 1 h c c5 12.6000 38.4000
- 1.0 1 c c5 c5 -50.0000 -50.0000
- 1.0 1 c c c5 60.2000 60.2000
- 1.0 1 np c5 np 0.0000
- 1.0 1 c5 c5 np 0.0000 0.0000
- 1.0 1 cp c5 np 0.0000 0.0000
- 1.0 1 h c5 np 0.0000 50.0000
- 1.0 1 c5 np c5 0.0000
- 1.0 1 c5 np hn 0.0000 0.0000
- 1.0 1 c c5 np 0.0000 0.0000
- 1.0 1 n c' n 0.0000
- 1.0 1 cp o c 0.0000 0.0000
- 1.0 1 np cp n 0.0000 0.0000
- 1.0 1 cp cp n 0.0000 0.0000
- 1.0 1 hn n cp 2.0000 23.3000
- 1.0 1 n3 c c' 35.0000 35.0000
- 1.0 1 cp c cp 60.2000
- 1.0 1 c o c 57.0000
- 1.0 1 h* o* h* 31.3000
- 1.0 1 p o c 0.0000 0.0000
- 1.0 1 p o p 0.0000
- 1.0 1 o p o 0.0000
- 1.0 1 o' p o 0.0000 0.0000
- 1.0 1 o' p o' 0.0000
- 1.0 1 o- p o- 0.0000
- 1.0 1 o p o- 0.0000 0.0000
- 1.0 1 h p o- 0.0000 60.0000
- 1.0 1 c5 np c 0.0000 0.0000
- 1.0 1 np c o 0.0000 0.0000
- 1.0 1 np c h 0.0000 0.0000
- 1.0 1 np c c 0.0000 0.0000
- 1.0 1 c= c' n 31.5000 2.0000
- 2.0 19 c=1 c' n 31.5000 2.0000
- 2.0 19 c=2 c' n 31.5000 2.0000
- 1.0 1 c' c= c= 60.2000 60.2000
- 2.0 19 c' c=1 c= 60.2000 60.2000
- 2.0 19 c' c=2 c= 60.2000 60.2000
- 2.0 19 c' c= c=1 60.2000 60.2000
- 2.0 19 c' c=1 c=1 60.2000 60.2000
- 2.0 19 c' c=2 c=1 60.2000 60.2000
- 2.0 19 c' c= c=2 60.2000 60.2000
- 2.0 19 c' c=1 c=2 60.2000 60.2000
- 2.0 19 c' c=2 c=2 60.2000 60.2000
- 1.0 1 c c= c= 60.2000 60.2000
- 2.0 19 c c=1 c= 60.2000 60.2000
- 2.0 19 c c=2 c= 60.2000 60.2000
- 2.0 19 c c= c=1 60.2000 60.2000
- 2.0 19 c c=1 c=1 60.2000 60.2000
- 2.0 19 c c=2 c=1 60.2000 60.2000
- 2.0 19 c c= c=2 60.2000 60.2000
- 2.0 19 c c=1 c=2 60.2000 60.2000
- 2.0 19 c c=2 c=2 60.2000 60.2000
- 1.0 1 c c= h 0.0000 38.4000
- 2.0 19 c c=1 h 0.0000 38.4000
- 2.0 19 c c=2 h 0.0000 38.4000
- 1.0 1 c= c c= 60.2000
- 2.0 19 c=1 c c= 60.2000 60.2000
- 2.0 19 c=2 c c= 60.2000 60.2000
- 2.0 19 c=1 c c=1 60.2000
- 2.0 19 c=1 c c=2 60.2000 60.2000
- 2.0 19 c=2 c c=2 60.2000
- 1.0 1 c' c c= 60.2000 60.2000
- 2.0 19 c' c c=1 60.2000 60.2000
- 2.0 19 c' c c=2 60.2000 60.2000
- 1.0 1 h c c= 12.6000 38.4000
- 2.0 19 h c c=1 12.6000 38.4000
- 2.0 19 h c c=2 12.6000 38.4000
- 1.0 1 c= c= h 38.4000 0.0000
- 2.0 19 c=1 c= h 38.4000 0.0000
- 2.0 19 c=2 c= h 38.4000 0.0000
- 2.0 19 c= c=1 h 38.4000 0.0000
- 2.0 19 c=1 c=1 h 38.4000 0.0000
- 2.0 19 c=2 c=1 h 38.4000 0.0000
- 2.0 19 c= c=2 h 38.4000 0.0000
- 2.0 19 c=1 c=2 h 38.4000 0.0000
- 2.0 19 c=2 c=2 h 38.4000 0.0000
- 2.0 19 c= c= np 0.0000 0.0000
- 2.0 19 c=1 c= np 0.0000 0.0000
- 2.0 19 c=2 c= np 0.0000 0.0000
- 2.0 19 c= c=1 np 0.0000 0.0000
- 2.0 19 c=1 c=1 np 0.0000 0.0000
- 2.0 19 c=2 c=1 np 0.0000 0.0000
- 1.0 1 c= c=2 np 0.0000 0.0000
- 2.0 19 c=1 c=2 np 0.0000 0.0000
- 2.0 19 c=2 c=2 np 0.0000 0.0000
- 1.0 1 c= np c= 0.0000
- 2.0 19 c=1 np c= 0.0000 0.0000
- 2.0 19 c=2 np c= 0.0000 0.0000
- 2.0 19 c=1 np c=1 0.0000
- 2.0 19 c=1 np c=2 0.0000 0.0000
- 2.0 19 c=2 np c=2 0.0000
- 1.0 1 o' c' c= 0.0000 0.0000
- 2.0 19 o' c' c=1 0.0000 0.0000
- 2.0 19 o' c' c=2 0.0000 0.0000
- 1.0 1 c c= c' 0.0000 0.0000
- 2.0 19 c c=1 c' 0.0000 0.0000
- 2.0 19 c c=2 c' 0.0000 0.0000
- 1.0 1 h c= np 0.0000 50.0000
- 2.0 19 h c=1 np 0.0000 50.0000
- 2.0 19 h c=2 np 0.0000 50.0000
- 1.0 1 c np c= 0.0000 0.0000
- 2.0 19 c np c=1 0.0000 0.0000
- 2.0 19 c np c=2 0.0000 0.0000
- 1.0 1 cp np c5 0.0000 0.0000
- 1.0 1 c5 cp np 0.0000 0.0000
- 1.0 1 c5 cp n 0.0000 0.0000
- 1.0 1 f c c 0.0000 0.0000
- 1.0 1 f c h 0.0000 0.0000
- 1.0 1 cl c c 0.0000 0.0000
- 1.0 1 cl c h 0.0000 0.0000
- 1.0 1 br c c 0.0000 0.0000
- 1.0 1 br c h 0.0000 0.0000
- 1.0 1 f cp cp 0.0000 0.0000
- 1.0 1 cl cp cp 0.0000 0.0000
- 1.0 1 br cp cp 0.0000 0.0000
- 1.0 1 si c h 24.5000 16.2000
- 1.0 1 c si c 1.3000
- 1.0 1 c si h 1.9000 -4.1000
- 1.0 1 h si h 4.2000
- 1.0 1 si c si 20.0000
- 1.0 1 c si o -19.0000 45.0000
- 1.0 1 o si h 0.0000 -6.4000
- 1.0 1 si o si 19.0000
- 1.0 1 o si o 11.0000
- 1.0 1 si o c 80.0000 62.0000
- 1.3 6 cs c5 c5 0.0000 0.0000
- 1.3 6 cs c5 h 50.0000 0.0000
- 1.3 6 c5 cs h 50.0000 0.0000
- 1.3 6 cs sp cs 0.0000
- 1.3 6 sp cs c5 0.0000 0.0000
- 1.3 6 sp cs h 0.0000 0.0000
- 1.8 14 h sz h 4.2000
- 1.8 14 sz oz sz 19.0000
- 1.8 14 oz sz oz 11.0000
- 1.8 14 oz sz h 0.0000 -6.4000
-
-#torsion_1 cvff
-
-> E = Kphi * [ 1 + cos(n*Phi - Phi0) ]
-
-!Ver Ref I J K L Kphi n Phi0
-!---- --- ---- ---- ---- ---- ------- ------ -------
- 2.3 23 * cp no * 10.0000 2 180.0000
- 1.0 1 * cp c' * 10.0000 2 180.0000
- 1.0 1 * c c * 1.4225 3 0.0000
- 1.0 1 * c c' * 0.0000 0 0.0000
- 1.0 1 * c n * 0.0000 0 0.0000
- 1.0 1 * c o * 0.3900 3 0.0000
- 1.0 1 * c of * 0.3900 3 0.0000
- 1.0 1 * c' n2 * 6.0000 2 180.0000
- 1.0 1 * cr n2 * 13.6000 2 180.0000
- 1.0 1 * n cr * 13.6000 2 180.0000
- 1.0 1 * c' o * 4.5000 2 180.0000
- 1.0 1 * cp cp * 12.0000 2 180.0000
- 1.0 1 * cp c * 0.0000 2 0.0000
- 1.9 17 cp cp c cp 0.6750 4 0.0000
- 1.0 1 * ct ct * 0.0000 0 0.0000
- 1.0 1 * c ct * 0.0000 0 0.0000
- 1.0 1 * c' ct * 0.0000 0 0.0000
- 1.0 1 * o ct * 0.0000 0 0.0000
- 1.0 1 * n ct * 0.0000 0 0.0000
- 1.0 1 * s ct * 0.0000 0 0.0000
- 1.0 1 * cp ct * 0.0000 0 0.0000
- 1.0 1 * ct nt * 0.0000 0 0.0000
- 1.3 5 * c nt * 0.0000 0 0.0000
- 1.3 5 * c' nt * 0.0000 0 0.0000
- 1.3 5 * o nt * 0.0000 0 0.0000
- 1.3 5 * n nt * 0.0000 0 0.0000
- 1.3 5 * s nt * 0.0000 0 0.0000
- 1.3 5 * cp nt * 0.0000 0 0.0000
- 1.0 1 * cp o * 1.5000 2 180.0000
- 1.9 16 cp cp o c 1.8000 2 180.0000
- 1.0 1 * cp of * 3.5000 2 180.0000
- 1.0 1 * c sh * 0.4200 3 0.0000
- 1.0 1 * c s * 0.4200 3 0.0000
- 1.0 1 * s s * 5.5000 2 0.0000
- 1.0 1 * n3 c * 0.8000 3 0.0000
- 1.0 1 * n2 c * 0.0000 0 0.0000
- 1.0 1 * cp np * 4.0000 2 180.0000
- 1.0 1 * cp n2 * 10.0000 2 180.0000
- 1.0 1 * cp n * 10.0000 2 180.0000
- 1.0 1 * p o * 0.7500 3 0.0000
- 1.0 1 * c= np * 4.0000 2 180.0000
- 2.0 19 * c=1 np * 4.0000 2 180.0000
- 2.0 19 * c=2 np * 4.0000 2 180.0000
- 1.0 1 * c= c= * 16.3000 2 180.0000
- 2.0 19 * c=1 c= * 16.3000 2 180.0000
- 2.0 19 * c=2 c= * 16.3000 2 180.0000
- 2.0 19 * c=1 c=1 * 16.3000 2 180.0000
- 2.0 19 * c=1 c=2 * 16.3000 2 180.0000
- 2.0 19 * c=2 c=2 * 16.3000 2 180.0000
- 1.0 1 * c= c * 1.2660 3 0.0000
- 2.0 19 * c=1 c * 1.2660 3 0.0000
- 2.0 19 * c=2 c * 1.2660 3 0.0000
- 1.0 1 * np c * 0.0000 0 0.0000
- 1.0 1 * c' c= * 1.8000 2 180.0000
- 2.0 19 * c' c=1 * 1.8000 2 180.0000
- 2.0 19 * c' c=2 * 1.8000 2 180.0000
- 1.3 6 * cs cp * 6.0000 2 180.0000
- 1.3 6 cs sp cs cp 12.0000 2 180.0000
- 1.3 6 cs sp cs h 3.9316 2 180.0000
- 1.3 6 sp cs cp cp 6.4517 2 180.0000
- 1.3 6 sp cs cp h 2.0000 2 180.0000
- 1.0 1 c c' n c 3.2000 2 180.0000
- 1.0 1 c c' n hn 1.2000 2 180.0000
- 1.0 1 o' c' n c 3.8000 2 180.0000
- 1.0 1 o' c' n hn 1.8000 2 180.0000
- 1.0 1 h c' n c 3.2000 2 180.0000
- 1.0 1 h c si c 0.4000 3 0.0000
- 1.0 1 h c si h 0.2800 3 0.0000
- 1.0 1 c si c si -1.7000 3 0.0000
- 1.0 1 h si c si 1.0000 3 0.0000
- 1.0 1 h c si o -0.1000 3 0.0000
- 1.0 1 c si o si 0.4000 3 0.0000
- 1.0 1 h si o si 1.0000 3 0.0000
- 1.0 1 si o si o 0.3000 3 0.0000
- 1.0 1 o si o c 0.1000 3 0.0000
- 1.0 1 h si o c -0.1000 3 0.0000
- 1.0 1 si o c h 0.7000 3 0.0000
- 1.8 14 sz oz sz oz 0.3000 3 0.0000
- 1.8 14 h sz oz sz 1.0000 3 0.0000
- 2.1 28 * sz oz * 1.0000 3 0.0000
- 2.1 28 * sz f * 1.0000 3 0.0000
- 2.1 28 * sz sz * 1.0000 3 0.0000
-
-
-#angle-angle-torsion_1 cvff
-
-> E = K * (Theta - Theta0) * (Theta' - Theta0') * cos(Phi)
-!Ver Ref I J K L K(Ang,Ang,Tor)
-!---- --- ---- ---- ---- ---- --------------
- 1.0 1 * c c * -10.5000
- 1.0 1 * c c' * 0.0000
- 1.0 1 * c n * 0.0000
- 1.0 1 * c o * 0.0000
- 1.0 1 * c of * 0.0000
- 1.0 1 * c' n2 * 0.0000
- 1.0 1 * cr n2 * 0.0000
- 1.0 1 * n cr * 0.0000
- 1.0 1 * c' o * 0.0000
- 1.0 1 * cp cp * -8.5000
- 1.0 1 * cp c * 0.0000
- 1.0 1 * ct ct * 0.0000
- 1.0 1 * c ct * 0.0000
- 1.0 1 * c' ct * 0.0000
- 1.0 1 * o ct * 0.0000
- 1.0 1 * n ct * 0.0000
- 1.0 1 * s ct * 0.0000
- 1.0 1 * cp ct * 0.0000
- 1.0 1 * ct nt * 0.0000
- 1.0 1 * cp o * 0.0000
- 1.0 1 * cp of * 0.0000
- 1.0 1 * c sh * -10.5000
- 1.0 1 * c s * -10.5000
- 1.0 1 * s s * 0.0000
- 1.0 1 * n3 c * -10.5000
- 1.0 1 * n2 c * 0.0000
- 1.0 1 * cp np * 0.0000
- 1.0 1 * cp n2 * 0.0000
- 1.0 1 * cp n * 0.0000
- 1.0 1 * cp c' * 0.0000
- 1.0 1 * p o * 0.0000
- 1.0 1 * c= np * 0.0000
- 2.0 19 * c=1 np * 0.0000
- 2.0 19 * c=2 np * 0.0000
- 1.0 1 * c= c= * 0.0000
- 2.0 19 * c=1 c= * 0.0000
- 2.0 19 * c=2 c= * 0.0000
- 2.0 19 * c=1 c=1 * 0.0000
- 2.0 19 * c=1 c=2 * 0.0000
- 2.0 19 * c=2 c=2 * 0.0000
- 1.0 1 * c= c * 0.0000
- 2.0 19 * c=1 c * 0.0000
- 2.0 19 * c=2 c * 0.0000
- 1.0 1 * np c * 0.0000
- 1.0 1 * c' c= * 0.0000
- 2.0 19 * c' c=1 * 0.0000
- 2.0 19 * c' c=2 * 0.0000
- 1.3 6 * cs cp * -8.5000
- 1.3 6 cs sp cs cp -8.5000
- 1.3 6 cs sp cs h -8.5000
- 1.3 6 sp cs cp cp -8.5000
- 1.3 6 sp cs cp h -8.5000
- 1.0 1 c c' n c -8.0000
- 1.0 1 c c' n hn -12.0000
- 1.0 1 o' c' n c -8.0000
- 1.0 1 o' c' n hn -12.0000
- 1.0 1 h c' n c -8.0000
- 1.0 1 h c si c 0.0000
- 1.0 1 h c si h 0.0000
- 1.0 1 c si c si 0.0000
- 1.0 1 h si c si 0.0000
- 1.0 1 h c si o 0.0000
- 1.0 1 c si o si 0.0000
- 1.0 1 h si o si 0.0000
- 1.0 1 si o si o 0.0000
- 1.0 1 o si o c 0.0000
- 1.0 1 h si o c 0.0000
- 1.0 1 si o c h 0.0000
- 1.8 14 sz oz sz oz 0.0000
- 1.8 14 h sz oz sz 0.0000
-
-#out_of_plane cvff
-
-> E = Kchi * [ 1 + cos(n*Chi - Chi0) ]
-
-!Ver Ref I J K L Kchi n Chi0
-!---- --- ---- ---- ---- ---- ------- ------ -------
- 2.3 23 c' cp cp cp 10.0000 2 180.0000
- 2.3 23 cp c' o' o' 10.0000 2 180.0000
- 2.3 23 cp no o' o' 10.0000 2 180.0000
- 2.3 23 cp cp cp no 10.0000 2 180.0000
- 1.0 1 c c' n o' 10.0000 2 180.0000
- 1.0 1 c' n c hn 0.0500 2 180.0000
- 1.0 1 c c' n2 o' 10.0000 2 180.0000
- 1.0 1 h c' n2 o' 10.0000 2 180.0000
- 1.0 1 hn n2 c' hn 0.0500 2 180.0000
- 1.0 1 c c' o' o' 11.6000 2 180.0000
- 1.0 1 h c' o' o' 11.6000 2 180.0000
- 1.0 1 c' n c c 0.0500 2 180.0000
- 1.0 1 h c' o' n 0.0500 2 180.0000
- 1.0 1 cp cp cp h 0.3700 2 180.0000
- 1.0 1 cp cp cp c 0.3700 2 180.0000
- 1.0 1 cp cp cp cp 0.3700 2 180.0000
- 1.0 1 cp cp cp o' 0.0000 2 180.0000
- 1.0 1 cp cp h np 0.3700 2 180.0000
- 1.0 1 h cp np np 0.3700 2 180.0000
- 1.0 1 cp cp cp np 0.3700 2 180.0000
- 1.0 1 n2 cp np np 0.3700 2 180.0000
- 1.0 1 cp n2 hn hn 0.0000 2 180.0000
- 1.0 1 n c' n2 n2 10.0000 2 180.0000
- 1.0 1 hn np cp cp 0.3700 2 180.0000
- 1.0 1 c cp cp np 0.3700 2 180.0000
- 1.0 1 n2 cp cp np 0.3700 2 180.0000
- 1.0 1 c= c' n2 o' 10.0000 2 180.0000
- 1.0 1 c c= c' c= 11.1000 2 180.0000
- 1.0 1 h c= np c= 11.1000 2 180.0000
- 1.0 1 h c= c c= 11.1000 2 180.0000
- 1.0 1 c np cp cp 0.3700 2 180.0000
- 1.0 1 cp cp np np 0.3700 2 180.0000
- 1.3 6 sp cs cp h 2.9998 2 180.0000
- 1.3 6 cp cp cs h 0.3700 2 180.0000
- 1.3 7 h c' s' h 7.5300 2 180.0000
- 1.3 7 c c' c s' 7.5300 2 180.0000
-
-#out_of_plane-out_of_plane cvff
-
-> E = Koo * Chi * Chi'
-
-!Ver Ref I J K L Koo
-!---- --- ---- ---- ---- ---- -------
- 1.0 1 c c' n o' 0.0100
- 1.0 1 c' n c hn 0.0100
- 1.0 1 c c' n2 o' 0.0100
- 1.0 1 h c' n2 o' 0.0100
- 1.0 1 hn n2 c' hn 0.0100
- 1.0 1 c c' o' o' 0.0000
- 1.0 1 h c' o' o' 0.0000
- 1.0 1 c' n c c 0.0000
- 1.0 1 h c' o' n 0.0000
- 1.0 1 cp cp cp h 0.0000
- 1.0 1 cp cp cp c 0.0000
- 1.0 1 cp cp cp cp 0.0000
- 1.0 1 cp cp cp o' 0.0000
- 1.0 1 cp cp h np 0.0000
- 1.0 1 h cp np np 0.0000
- 1.0 1 cp cp cp np 0.0000
- 1.0 1 n2 cp np np 0.0000
- 1.0 1 cp n2 hn hn 0.0000
- 1.0 1 n c' n2 n2 0.0100
- 1.0 1 hn np cp cp 0.0000
- 1.0 1 c cp cp np 0.0000
- 1.0 1 n2 cp cp np 0.0000
- 1.0 1 c= c' n2 o' 0.0100
- 1.0 1 c c= c' c= 0.0000
- 1.0 1 h c= np c= 0.0000
- 1.0 1 h c= c c= 0.0000
- 1.0 1 c np cp cp 0.0000
- 1.0 1 cp cp np np 0.0000
- 1.3 6 sp cs cp h 0.0000
- 1.3 6 cp cp cs h 0.0000
-
-#angle-angle cvff
-
-> E = K * (Theta - Theta0) * (Theta' - Theta0')
-
-! J' I' K'
-!Ver Ref I J K K
-!---- --- ---- ---- ---- ---- -------
- 1.0 1 c c c c -7.9000
- 1.0 1 h c h h 0.0000
- 1.0 1 h c h c 0.0000
- 1.0 1 h c c h -7.9000
- 1.0 1 h c c c -7.9000
- 1.0 1 c c h c 0.0000
- 1.0 1 h c h c' 0.0000
- 1.0 1 h c c' h -7.5000
- 1.0 1 c' n hn c 0.0000
- 1.0 1 c' n c hn -7.5000
- 1.0 1 c n c' hn 0.0000
- 1.0 1 c c n h -7.9000
- 1.0 1 c c h n -7.9000
- 1.0 1 h c c n -7.9000
- 1.0 1 c c c' h -7.9000
- 1.0 1 c c h c' 0.0000
- 1.0 1 c' c c h -7.9000
- 1.0 1 n c h c' -7.9000
- 1.0 1 n c c' h -7.9000
- 1.0 1 c' c n h -7.9000
- 1.0 1 n c c c' -7.9000
- 1.0 1 n c c' c -7.9000
- 1.0 1 c c n c' -7.9000
- 1.0 1 c c' o' n 0.0000
- 1.0 1 c c' n o' -7.5000
- 1.0 1 n c' c o' 0.0000
- 1.0 1 h c n h -7.5000
- 1.0 1 h c h n 0.0000
- 1.0 1 h c o h 0.0000
- 1.0 1 h c h o 0.0000
- 1.0 1 h c c o 0.0000
- 1.0 1 h c o c 0.0000
- 1.0 1 c c h o 0.0000
- 1.0 1 c c c o 0.0000
- 1.0 1 c c o c 0.0000
- 1.0 1 hn n c' hn 0.0000
- 1.0 1 hn n hn c' 0.0000
- 1.0 1 c c' o' o 0.0000
- 1.0 1 c c' o o' 0.0000
- 1.0 1 o c' c o' 0.0000
- 1.0 1 o' c' h o 0.0000
- 1.0 1 h c' o' o 0.0000
- 1.0 1 h c' o o' 0.0000
- 1.0 1 h c' o- o- 0.0000
- 1.0 1 o- c' h o- 0.0000
- 1.0 1 c c' o- o- 0.0000
- 1.0 1 o- c' c o- 0.0000
- 1.0 1 c' n c c 10.0000
- 1.0 1 c n c' c 10.0000
- 1.0 1 h c' o' n 0.0000
- 1.0 1 o' c' n h 0.0000
- 1.0 1 o' c' h n 0.0000
- 1.0 1 cp cp h cp 14.0000
- 1.0 1 cp cp cp h 10.0000
- 1.0 1 cp c h h 0.0000
- 1.0 1 h c cp h -7.9000
- 1.0 1 cp cp c cp 0.0000
- 1.0 1 c cp cp cp 0.0000
- 1.0 1 cp c c h -7.9000
- 1.0 1 h c cp c -7.9000
- 1.0 1 cp c h c 0.0000
- 1.0 1 cp cp cp o 0.0000
- 1.0 1 cp cp o cp 0.0000
- 1.0 1 h c s h -10.0000
- 1.0 1 h c sh h -10.0000
- 1.0 1 s c h h 0.0000
- 1.0 1 sh c h h 0.0000
- 1.0 1 h c s c 0.0000
- 1.0 1 h c sh c 0.0000
- 1.0 1 c c h s 0.0000
- 1.0 1 c c h sh 0.0000
- 1.0 1 h c c s 0.0000
- 1.0 1 h c c sh 0.0000
- 1.0 1 c c h n3 0.0000
- 1.0 1 hn n3 hn hn 0.0000
- 1.0 1 c c n3 h 0.0000
- 1.0 1 h c c n3 0.0000
- 1.0 1 h c h n3 0.0000
- 1.0 1 h c n3 h 0.0000
- 1.0 1 c n3 c hn 0.0000
- 1.0 1 c n3 hn c 0.0000
- 1.0 1 c n hn hn 0.0000
- 1.0 1 hn n c hn 0.0000
- 1.0 1 c n3 hn hn 0.0000
- 1.0 1 hn n3 c hn 0.0000
- 1.0 1 c n3 c c 0.0000
- 1.0 1 h cp cp np 0.0000
- 1.0 1 h cp np cp 0.0000
- 1.0 1 cp cp h np 0.0000
- 1.0 1 np cp h np 0.0000
- 1.0 1 np cp np h 0.0000
- 1.0 1 cp np hn cp 0.0000
- 1.0 1 cp np cp hn 0.0000
- 1.0 1 cp cp h c5 0.0000
- 1.0 1 h cp cp c5 0.0000
- 1.0 1 h cp c5 cp 0.0000
- 1.0 1 c5 c5 c5 cp 0.0000
- 1.0 1 c5 c5 cp c5 0.0000
- 1.0 1 np c5 cp c5 0.0000
- 1.0 1 cp c5 np c5 0.0000
- 1.0 1 cp c5 c5 np 0.0000
- 1.0 1 hn np c5 c5 0.0000
- 1.0 1 c5 np hn c5 0.0000
- 1.0 1 h c5 np c5 0.0000
- 1.0 1 np c5 h c5 0.0000
- 1.0 1 h c5 c5 np 0.0000
- 1.0 1 h c5 c5 c5 0.0000
- 1.0 1 c5 c5 h c5 0.0000
- 1.0 1 h c c c5 0.0000
- 1.0 1 h c c5 c 0.0000
- 1.0 1 c c h c5 0.0000
- 1.0 1 h c c5 h 0.0000
- 1.0 1 h c h c5 0.0000
- 1.0 1 c5 c5 c c5 0.0000
- 1.0 1 c c5 c5 c5 0.0000
- 1.0 1 np c5 c c5 0.0000
- 1.0 1 c c5 np c5 0.0000
- 1.0 1 c c5 c5 np 0.0000
- 1.0 1 h c5 np np 0.0000
- 1.0 1 np c5 h np 0.0000
- 1.0 1 n c' n n 0.0000
- 1.0 1 np cp np n 0.0000
- 1.0 1 np cp n np -8.0000
- 1.0 1 cp n hn hn 0.0000
- 1.0 1 hn n cp hn -8.0000
- 1.0 1 c c n3 c' -7.9000
- 1.0 1 c c c' n3 -7.9000
- 1.0 1 c' c c n3 -7.9000
- 1.0 1 h c n3 c' -7.9000
- 1.0 1 h c c' n3 -7.9000
- 1.0 1 c' c h n3 -7.9000
- 1.0 1 n cp np cp 0.0000
- 1.0 1 n cp cp np 0.0000
- 1.0 1 cp cp n np 0.0000
- 1.0 1 h c cp cp 0.0000
- 1.0 1 cp c h cp 0.0000
- 1.0 1 o' c' n c= 0.0000
- 1.0 1 o' c' c= n 0.0000
- 1.0 1 n c' o' c= 0.0000
- 1.0 1 c c= c' c= 0.0000
- 1.0 1 c' c= c c= 0.0000
- 1.0 1 c c= c= c' 0.0000
- 1.0 1 h c c= c= 0.0000
- 1.0 1 h c c= h 0.0000
- 1.0 1 c= c h c= 0.0000
- 1.0 1 h c h c= 0.0000
- 1.0 1 h c= c= np 0.0000
- 1.0 1 np c= h c= 0.0000
- 1.0 1 h c= np c= 0.0000
- 1.0 1 h c= c c= 0.0000
- 1.0 1 h c= c= c 0.0000
- 1.0 1 c c= h c= 0.0000
- 1.0 1 c np c= c= 0.0000
- 1.0 1 c= np c c= 0.0000
- 1.0 1 h c n c= 0.0000
- 1.0 1 c= c h n 0.0000
- 1.0 1 c' c n c= 0.0000
- 1.0 1 h c c= n 0.0000
- 1.0 1 c' c c= n 0.0000
- 1.0 1 c= c c' n 0.0000
- 1.0 1 c' c h c= 0.0000
- 1.0 1 h c c= c' 0.0000
- 1.0 1 h c c' c= 0.0000
- 1.0 1 c c np o 0.0000
- 1.0 1 h c np c 0.0000
- 1.0 1 o c c np 0.0000
- 1.0 1 h c c np 0.0000
- 1.0 1 h c np o 0.0000
- 1.0 1 c c o np 0.0000
- 1.0 1 h c o np 0.0000
- 1.0 1 c c h np 0.0000
- 1.0 1 o c h np 0.0000
- 1.0 1 c5 np c c5 0.0000
- 1.0 1 c np c5 c5 0.0000
- 1.0 1 np c5 c5 c5 0.0000
- 1.0 1 np c5 np c5 0.0000
- 1.0 1 n cp np c5 0.0000
- 1.0 1 np cp n c5 0.0000
- 1.0 1 n cp c5 np 0.0000
- 1.0 1 np c5 c5 np 0.0000
- 1.0 1 o- p o o- 0.0000
- 1.0 1 o p o- o- 0.0000
- 1.0 1 o- p o- o- 0.0000
- 1.0 1 h p o- o- 30.0000
- 1.0 1 o- p h o- 30.0000
- 1.0 1 o' p o o 0.0000
- 1.0 1 o' p o o' 0.0000
- 1.0 1 o p o' o 0.0000
- 1.0 1 o' p o' o 0.0000
-
-
-
-#morse_bond cvff_auto
-
-> E = D * (1 - exp(-ALPHA*(R - R0)))^2
-
-!Ver Ref I J R0 D ALPHA
-!---- --- ---- ---- ------- -------- -------
- 2.0 18 c3m_ c3m_ 1.5100 88.0000 1.9150
- 2.0 18 c3m_ c4m_ 1.5260 88.0000 1.9150
- 2.0 18 c3m_ c_ 1.5260 88.0000 1.9150
- 2.0 18 c3m_ c'_ 1.5200 76.0000 1.9300
- 2.0 18 c3m_ cp_ 1.5100 76.0000 1.9300
- 2.0 18 c3m_ c=_ 1.5000 80.7000 2.0000
- 2.0 18 c3m_ c=_1 1.5000 80.7000 2.0000
- 2.0 18 c3m_ c=_2 1.5000 80.7000 2.0000
- 2.0 18 c3m_ c=_3 1.5000 80.7000 2.0000
- 2.0 18 c3m_ ct_ 1.4000 85.0000 2.0000
- 2.0 18 c3m_ na_ 1.4700 68.0000 2.2900
- 2.0 18 c3m_ n3m_ 1.4850 68.0000 2.2900
- 2.0 18 c3m_ n4m_ 1.4700 68.0000 2.2900
- 2.0 18 c3m_ n_ 1.4600 72.0000 2.2900
- 2.0 18 c3m_ np_ 1.4750 84.2000 2.0000
- 2.0 18 c3m_ n=_ 1.4750 84.2000 2.0000
- 2.0 18 c3m_ n=_1 1.4750 84.2000 2.0000
- 2.0 18 c3m_ n=_2 1.4750 84.2000 2.0000
- 2.0 18 c3m_ n=_3 1.4750 84.2000 2.0000
- 2.0 18 c3m_ n+_ 1.4620 67.7209 2.0000
- 2.0 18 c3m_ o_ 1.4250 68.3000 2.0000
- 2.0 18 c3m_ o'_ 1.3800 79.7371 2.0000
- 2.0 18 c3m_ o3e_ 1.4340 68.3000 2.0000
- 2.0 18 c3m_ o4e_ 1.4250 68.3000 2.0000
- 2.0 18 c3m_ op_ 1.3800 86.6371 2.0000
- 2.0 18 c3m_ s_ 1.8000 57.0000 2.0000
- 2.0 18 c3m_ sp_ 1.7700 60.6331 2.0000
- 2.0 18 c3m_ s'_ 1.7700 64.3331 2.0000
- 2.0 18 c3m_ s3e_ 1.8000 57.0000 2.0000
- 2.0 18 c3m_ s4e_ 1.8000 57.0000 2.0000
- 2.0 18 c3m_ h_ 1.1050 108.6000 1.7710
- 2.0 18 c3m_ p_ 1.7500 62.2836 2.0000
- 2.0 18 c3m_ f_ 1.3630 124.0000 2.0000
- 2.0 18 c3m_ cl_ 1.7610 78.5000 2.0000
- 2.0 18 c3m_ br_ 1.9200 55.9000 2.0000
- 2.0 18 c3m_ si_ 1.8090 59.5000 2.0000
- 2.0 18 c3m_ i_ 2.1200 50.0000 2.0000
- 2.0 18 c4m_ c4m_ 1.5520 88.0000 1.9150
- 2.0 18 c4m_ c_ 1.5260 88.0000 1.9150
- 2.0 18 c4m_ c'_ 1.5200 76.0000 1.9300
- 2.0 18 c4m_ cp_ 1.5100 76.0000 1.9300
- 2.0 18 c4m_ c=_ 1.5000 80.7000 2.0000
- 2.0 18 c4m_ c=_1 1.5000 80.7000 2.0000
- 2.0 18 c4m_ c=_2 1.5000 80.7000 2.0000
- 2.0 18 c4m_ c=_3 1.5000 80.7000 2.0000
- 2.0 18 c4m_ ct_ 1.4000 85.0000 2.0000
- 2.0 18 c4m_ na_ 1.4700 68.0000 2.2900
- 2.0 18 c4m_ n3m_ 1.4700 68.0000 2.2900
- 2.0 18 c4m_ n4m_ 1.4670 68.0000 2.2900
- 2.0 18 c4m_ n_ 1.4600 72.0000 2.2900
- 2.0 18 c4m_ np_ 1.4750 84.2000 2.0000
- 2.0 18 c4m_ n=_ 1.4750 84.2000 2.0000
- 2.0 18 c4m_ n=_1 1.4750 84.2000 2.0000
- 2.0 18 c4m_ n=_2 1.4750 84.2000 2.0000
- 2.0 18 c4m_ n=_3 1.4750 84.2000 2.0000
- 2.0 18 c4m_ n+_ 1.4620 67.7209 2.0000
- 2.0 18 c4m_ o_ 1.4250 68.3000 2.0000
- 2.0 18 c4m_ o'_ 1.3800 79.7371 2.0000
- 2.0 18 c4m_ o3e_ 1.4250 68.3000 2.0000
- 2.0 18 c4m_ o4e_ 1.4462 68.3000 2.0000
- 2.0 18 c4m_ op_ 1.3800 86.6371 2.0000
- 2.0 18 c4m_ s_ 1.8000 57.0000 2.0000
- 2.0 18 c4m_ sp_ 1.7700 60.6331 2.0000
- 2.0 18 c4m_ s'_ 1.7700 64.3331 2.0000
- 2.0 18 c4m_ s3e_ 1.8000 57.0000 2.0000
- 2.0 18 c4m_ s4e_ 1.8470 57.0000 2.0000
- 2.0 18 c4m_ h_ 1.1050 108.6000 1.7710
- 2.0 18 c4m_ p_ 1.7500 62.2836 2.0000
- 2.0 18 c4m_ f_ 1.3630 124.0000 2.0000
- 2.0 18 c4m_ cl_ 1.7610 78.5000 2.0000
- 2.0 18 c4m_ br_ 1.9200 55.9000 2.0000
- 2.0 18 c4m_ si_ 1.8090 59.5000 2.0000
- 2.0 18 c4m_ i_ 2.1200 50.0000 2.0000
- 2.0 18 c_ n3m_ 1.4700 68.0000 2.2900
- 2.0 18 c_ n4m_ 1.4700 68.0000 2.2900
- 2.0 18 c'_ n3m_ 1.4460 68.0000 2.0000
- 2.0 18 c'_ n4m_ 1.4000 83.0000 2.0000
- 2.0 18 c'_ s3e_ 1.7700 58.0627 1.7361
- 2.0 18 c'_ s4e_ 1.7700 58.0627 1.7361
- 2.0 18 cp_ n3m_ 1.4200 70.0000 2.0000
- 2.0 18 cp_ n4m_ 1.4200 70.0000 2.0000
- 2.0 18 cp_ s3e 1.7300 57.0000 2.0000
- 2.0 18 cp_ s4e 1.7300 57.0000 2.0000
- 2.0 18 c=_ n3m_ 1.4370 68.4292 2.0000
- 2.0 18 c=_ n4m_ 1.4370 68.4292 2.0000
- 2.0 18 c=_1 n3m_ 1.4370 68.4292 2.0000
- 2.0 18 c=_1 n4m_ 1.4370 68.4292 2.0000
- 2.0 18 c=_2 n3m_ 1.4370 68.4292 2.0000
- 2.0 18 c=_2 n4m_ 1.4370 68.4292 2.0000
- 2.0 18 c=_3 n3m_ 1.4370 68.4292 2.0000
- 2.0 18 c=_3 n4m_ 1.4370 68.4292 2.0000
- 2.0 18 c=_ s3e_ 1.7750 63.7360 2.0000
- 2.0 18 c=_ s4e_ 1.7750 63.7360 2.0000
- 2.0 18 c=_1 s3e_ 1.7750 63.7360 2.0000
- 2.0 18 c=_1 s4e_ 1.7750 63.7360 2.0000
- 2.0 18 c=_2 s3e_ 1.7750 63.7360 2.0000
- 2.0 18 c=_2 s4e_ 1.7750 63.7360 2.0000
- 2.0 18 c=_3 s3e_ 1.7750 63.7360 2.0000
- 2.0 18 c=_3 s4e_ 1.7750 63.7360 2.0000
- 2.0 18 ct_ n3m_ 1.3820 71.7024 2.0000
- 2.0 18 ct_ n4m_ 1.3820 71.7024 2.0000
- 2.0 18 ct_ s3e_ 1.7200 67.8582 2.0000
- 2.0 18 ct_ s4e_ 1.7200 67.8582 2.0000
- 2.0 18 na_ n3m_ 1.3940 55.2000 2.0000
- 2.0 18 na_ n4m_ 1.3940 55.2000 2.0000
- 2.0 18 na_ s3e_ 1.7320 51.7351 2.0000
- 2.0 18 na_ s4e_ 1.7320 51.7351 2.0000
- 2.0 18 n3m_ n3m_ 1.3940 55.2000 2.0000
- 2.0 18 n3m_ n4m_ 1.3940 55.2000 2.0000
- 2.0 18 n3m_ n_ 1.3670 55.4242 2.0000
- 2.0 18 n3m_ np_ 1.3670 68.6242 2.0000
- 2.0 18 n3m_ n=_ 1.3670 68.6242 2.0000
- 2.0 18 n3m_ n=_1 1.3670 68.6242 2.0000
- 2.0 18 n3m_ n=_2 1.3670 68.6242 2.0000
- 2.0 18 n3m_ n=_3 1.3670 68.6242 2.0000
- 2.0 18 n3m_ n+_ 1.3940 52.7898 2.0000
- 2.0 18 n3m_ o_ 1.3250 75.3375 2.0000
- 2.0 18 n3m_ op_ 1.3120 68.5440 2.0000
- 2.0 18 n3m_ o'_ 1.3120 61.6440 2.0000
- 2.0 18 n3m_ s_ 1.7320 51.7351 2.0000
- 2.0 18 n3m_ sp_ 1.7020 47.7438 2.0000
- 2.0 18 n3m_ s'_ 1.7020 51.4438 2.0000
- 2.0 18 n3m_ s3e_ 1.7320 51.7351 2.0000
- 2.0 18 n3m_ s4e_ 1.7320 51.7351 2.0000
- 2.0 18 n3m_ p_ 1.6820 52.6350 2.0000
- 2.0 18 n3m_ h_ 1.0260 88.0000 2.2800
- 2.0 18 n3m_ f_ 1.3520 50.2463 2.0000
- 2.0 18 n3m_ cl_ 1.6890 56.6065 2.0000
- 2.0 18 n3m_ br_ 1.8370 50.9585 2.0000
- 2.0 18 n3m_ i_ 2.0230 46.0026 2.0000
- 2.0 18 n3m_ si_ 1.7920 51.1059 2.0000
- 2.0 18 n4m_ n4m_ 1.3940 55.2000 2.0000
- 2.0 18 n4m_ n_ 1.3670 55.4242 2.0000
- 2.0 18 n4m_ np_ 1.3670 68.6242 2.0000
- 2.0 18 n4m_ n=_ 1.3670 68.6242 2.0000
- 2.0 18 n4m_ n=_1 1.3670 68.6242 2.0000
- 2.0 18 n4m_ n=_2 1.3670 68.6242 2.0000
- 2.0 18 n4m_ n=_3 1.3670 68.6242 2.0000
- 2.0 18 n4m_ n+_ 1.3940 52.7898 2.0000
- 2.0 18 n4m_ o_ 1.3250 75.3375 2.0000
- 2.0 18 n4m_ op_ 1.3120 68.5440 2.0000
- 2.0 18 n4m_ o'_ 1.3120 61.6440 2.0000
- 2.0 18 n4m_ s_ 1.7320 51.7351 2.0000
- 2.0 18 n4m_ sp_ 1.7020 47.7438 2.0000
- 2.0 18 n4m_ s'_ 1.7020 51.4438 2.0000
- 2.0 18 n4m_ s3e_ 1.7320 51.7351 2.0000
- 2.0 18 n4m_ s4e_ 1.7320 51.7351 2.0000
- 2.0 18 n4m_ p_ 1.6820 52.6350 2.0000
- 2.0 18 n4m_ h_ 1.0260 88.0000 2.2800
- 2.0 18 n4m_ f_ 1.3520 50.2463 2.0000
- 2.0 18 n4m_ cl_ 1.6890 56.6065 2.0000
- 2.0 18 n4m_ br_ 1.8370 50.9585 2.0000
- 2.0 18 n4m_ i_ 2.0230 46.0026 2.0000
- 2.0 18 n4m_ si_ 1.7920 51.1059 2.0000
- 2.0 18 n_ s3e_ 1.7050 52.6552 2.0000
- 2.0 18 n_ s4e_ 1.7050 52.6552 2.0000
- 2.0 18 np_ s3e_ 1.7050 65.8552 2.0000
- 2.0 18 np_ s4e_ 1.7050 65.8552 2.0000
- 2.0 18 n=_ s3e_ 1.7050 65.8552 2.0000
- 2.0 18 n=_ s4e_ 1.7050 65.8552 2.0000
- 2.0 18 n=_1 s3e_ 1.7050 65.8552 2.0000
- 2.0 18 n=_1 s4e_ 1.7050 65.8552 2.0000
- 2.0 18 n=_2 s3e_ 1.7050 65.8552 2.0000
- 2.0 18 n=_2 s4e_ 1.7050 65.8552 2.0000
- 2.0 18 n=_3 s3e_ 1.7050 65.8552 2.0000
- 2.0 18 n=_3 s4e_ 1.7050 65.8552 2.0000
- 2.0 18 o_ s3e_ 1.6930 72.0212 2.0000
- 2.0 18 o_ s4e_ 1.6930 72.0212 2.0000
- 2.0 18 op_ s3e_ 1.6800 66.6937 2.0000
- 2.0 18 op_ s4e_ 1.6800 66.6937 2.0000
- 2.0 18 o'_ s3e_ 1.6500 59.8936 2.0000
- 2.0 18 o'_ s4e_ 1.6500 59.8936 2.0000
- 2.0 18 s_ s3e_ 2.1000 40.0000 2.0000
- 2.0 18 s_ s4e_ 2.1000 40.0000 2.0000
- 2.0 18 sp_ s3e_ 2.0400 43.7815 2.0000
- 2.0 18 sp_ s4e_ 2.0400 43.7815 2.0000
- 2.0 18 s'_ s3e_ 2.0400 47.4815 2.0000
- 2.0 18 s'_ s4e_ 2.0400 47.4815 2.0000
- 2.0 18 s3e_ s3e_ 2.0000 45.0000 2.0000
- 2.0 18 s3e_ s4e_ 2.0000 45.0000 2.0000
- 2.0 18 s3e_ p_ 2.0200 46.7198 2.0000
- 2.0 18 s3e_ h_ 1.3300 87.5000 1.7700
- 2.0 18 s3e_ f_ 1.6900 51.2046 2.0000
- 2.0 18 s3e_ cl_ 2.0270 53.0203 2.0000
- 2.0 18 s3e_ br_ 2.1750 46.9709 2.0000
- 2.0 18 s3e_ i_ 2.3610 41.9406 2.0000
- 2.0 18 s3e_ si_ 2.1300 44.3232 2.0000
- 2.0 18 s4e_ s4e_ 2.0000 45.0000 2.0000
- 2.0 18 s4e_ p_ 2.0200 46.7198 2.0000
- 2.0 18 s4e_ h_ 1.3300 87.5000 1.7700
- 2.0 18 s4e_ f_ 1.6900 51.2046 2.0000
- 2.0 18 s4e_ cl_ 2.0270 53.0203 2.0000
- 2.0 18 s4e_ br_ 2.1750 46.9709 2.0000
- 2.0 18 s4e_ i_ 2.3610 41.9406 2.0000
- 2.0 18 s4e_ si_ 2.1300 44.3232 2.0000
- 2.0 18 c_ c_ 1.5260 88.0000 1.9150
- 2.0 18 c_ c'_ 1.5200 76.0000 1.9300
- 2.0 18 c_ cp_ 1.5100 76.0000 1.9300
- 2.0 18 c_ c=_ 1.5000 80.7000 2.0000
- 2.0 18 c_ c=_1 1.5000 80.7000 2.0000
- 2.0 18 c_ c=_2 1.5000 80.7000 2.0000
- 2.0 18 c_ c=_3 1.5000 80.7000 2.0000
- 2.0 18 c_ ct_ 1.4000 85.0000 2.0000
- 2.0 18 c_ na_ 1.4700 68.0000 2.2900
- 2.0 18 c_ n_ 1.4600 72.0000 2.2900
- 2.0 18 c_ np_ 1.4750 84.2000 2.0000
- 2.0 18 c_ n=_ 1.4750 84.2000 2.0000
- 2.0 18 c_ n=_1 1.4750 84.2000 2.0000
- 2.0 18 c_ n=_2 1.4750 84.2000 2.0000
- 2.0 18 c_ n=_3 1.4750 84.2000 2.0000
- 2.0 18 c_ n+_ 1.4620 67.7209 2.0000
- 2.0 18 c_ o_ 1.4250 68.3000 2.0000
- 2.0 18 c_ op_ 1.3800 86.6371 2.0000
- 2.0 18 c_ o'_ 1.3800 79.7371 2.0000
- 2.0 18 c_ s_ 1.8000 57.0000 2.0000
- 2.0 18 c_ sp_ 1.7700 60.6331 2.0000
- 2.0 18 c_ s'_ 1.7700 64.3331 2.0000
- 2.0 18 c_ h_ 1.1050 108.6000 1.7710
- 2.0 18 c_ p_ 1.7500 62.2836 2.0000
- 2.0 18 c_ f_ 1.3630 124.0000 2.0000
- 2.0 18 c_ cl_ 1.7610 78.5000 2.0000
- 2.0 18 c_ br_ 1.9200 55.9000 2.0000
- 2.0 18 c_ si_ 1.8090 59.5000 2.0000
- 2.0 18 c_ i_ 2.1200 50.0000 2.0000
- 2.0 18 c'_ c'_ 1.5000 66.6000 2.0000
- 2.0 18 c'_ cp_ 1.5000 71.0829 2.0000
- 2.0 18 c'_ c=_ 1.5000 80.7000 2.0000
- 2.0 18 c'_ c=_1 1.5000 80.7000 2.0000
- 2.0 18 c'_ c=_2 1.5000 80.7000 2.0000
- 2.0 18 c'_ c=_3 1.5000 80.7000 2.0000
- 2.0 18 c'_ ct_ 1.4200 77.7873 2.0000
- 2.0 18 c'_ n_ 1.3600 97.0000 2.0000
- 2.0 18 c'_ n=_ 1.4050 74.0749 2.0000
- 2.0 18 c'_ n=_1 1.4050 74.0749 2.0000
- 2.0 18 c'_ n=_2 1.4050 74.0749 2.0000
- 2.0 18 c'_ n=_3 1.4050 74.0749 2.0000
- 2.0 18 c'_ np_ 1.4050 74.0749 2.0000
- 2.0 18 c'_ o_ 1.3400 100.0000 2.0000
- 2.0 18 c'_ o'_ 1.2200 145.0000 2.0600
- 2.0 18 c'_ o-_ 1.2500 135.0000 2.0600
- 2.0 18 c'_ op_ 1.3500 73.5252 2.0000
- 2.0 18 c'_ s_ 1.7700 58.0627 1.7361
- 2.0 18 c'_ s'_ 1.6110 169.3000 1.7361
- 2.0 18 c'_ s-_ 1.6800 93.0000 1.7361
- 2.0 18 c'_ sp_ 1.7400 53.8383 2.0000
- 2.0 18 c'_ h_ 1.1050 108.6000 1.7710
- 2.0 18 c'_ p_ 1.7200 60.3455 2.0000
- 2.0 18 c'_ f_ 1.3900 54.4273 2.0000
- 2.0 18 c'_ cl_ 1.7270 62.4647 2.0000
- 2.0 18 c'_ br_ 1.8750 57.0702 2.0000
- 2.0 18 c'_ si_ 1.8300 59.8388 2.0000
- 2.0 18 c'_ i_ 2.0610 52.1506 2.0000
- 2.0 18 cp_ cp_ 1.3900 120.0000 2.0000
- 2.0 18 cp_ c=_ 1.5000 80.7000 2.0000
- 2.0 18 cp_ c=_1 1.5000 80.7000 2.0000
- 2.0 18 cp_ c=_2 1.5000 80.7000 2.0000
- 2.0 18 cp_ c=_3 1.5000 80.7000 2.0000
- 2.0 18 cp_ ct_ 1.4000 80.4179 2.0000
- 2.0 18 cp_ na_ 1.4120 64.4438 2.0000
- 2.0 18 cp_ n_ 1.4200 70.0000 2.0000
- 2.0 18 cp_ n=_ 1.3850 79.0095 2.0000
- 2.0 18 cp_ n=_1 1.3850 79.0095 2.0000
- 2.0 18 cp_ n=_2 1.3850 79.0095 2.0000
- 2.0 18 cp_ n=_3 1.3850 79.0095 2.0000
- 2.0 18 cp_ np_ 1.3500 110.0000 2.0000
- 2.0 18 cp_ n+_ 1.4120 62.8336 2.0000
- 2.0 18 cp_ o_ 1.3700 96.0000 2.0000
- 2.0 18 cp_ o'_ 1.3300 74.3713 2.0000
- 2.0 18 cp_ op_ 1.3700 105.0000 2.0000
- 2.0 18 cp_ s_ 1.7300 57.0000 2.0000
- 2.0 18 cp_ s'_ 1.7200 59.9506 2.0000
- 2.0 18 cp_ sp_ 1.7106 80.0000 2.0000
- 2.0 18 cp_ h_ 1.0800 116.0000 1.7700
- 2.0 18 cp_ p_ 1.7000 58.7607 2.0000
- 2.0 18 cp_ f_ 1.3630 124.0000 2.0000
- 2.0 18 cp_ cl_ 1.7610 78.5000 2.0000
- 2.0 18 cp_ br_ 1.9200 55.9000 2.0000
- 2.0 18 cp_ i_ 2.0410 54.3628 2.0000
- 2.0 18 cp_ si_ 1.8100 56.2919 2.0000
- 2.0 18 ci_ ci_ 1.3900 70.0000 2.0000
- 2.0 18 ci_ ni_ 1.3800 80.0000 2.0000
- 2.0 18 ci_ h_ 1.0800 116.0000 1.7700
- 2.0 18 c=_ c=_ 1.3300 163.8000 2.0000
- 2.0 18 c=_3 c=_3 1.3300 163.8000 2.0000
- 2.0 18 c=_1 c=_3 1.3300 163.8000 2.0000
- 2.0 18 c=_2 c=_2 1.4100 120.0000 2.0000
- 2.0 18 c=_1 c=_2 1.4800 80.0000 2.0000
- 2.0 18 c=_1 c=_1 1.4800 80.0000 2.0000
- 2.0 18 c=_2 c=_3 1.4800 80.0000 2.0000
- 2.0 18 c=_ ct_ 1.4250 84.4106 2.0000
- 2.0 18 c=_ na_ 1.4370 68.4292 2.0000
- 2.0 18 c=_ n_ 1.4100 69.7685 2.0000
- 2.0 18 c=_1 ct_ 1.4250 84.4106 2.0000
- 2.0 18 c=_1 na_ 1.4370 68.4292 2.0000
- 2.0 18 c=_1 n_ 1.4100 69.7685 2.0000
- 2.0 18 c=_2 ct_ 1.4250 84.4106 2.0000
- 2.0 18 c=_2 na_ 1.4370 68.4292 2.0000
- 2.0 18 c=_2 n_ 1.4100 69.7685 2.0000
- 2.0 18 c=_3 ct_ 1.4250 84.4106 2.0000
- 2.0 18 c=_3 na_ 1.4370 68.4292 2.0000
- 2.0 18 c=_3 n_ 1.4100 69.7685 2.0000
- 2.0 18 c=_ n=_ 1.2600 140.0000 2.0000
- 2.0 18 c=_3 n=_3 1.2600 140.0000 2.0000
- 2.0 18 c=_1 n=_3 1.2600 140.0000 2.0000
- 2.0 18 c=_3 n=_1 1.2600 140.0000 2.0000
- 2.0 18 c=_2 n=_2 1.3430 123.3817 2.0000
- 2.0 18 c=_1 n=_2 1.4100 82.9685 2.0000
- 2.0 18 c=_2 n=_1 1.4100 82.9685 2.0000
- 2.0 18 c=_1 n=_1 1.4100 82.9685 2.0000
- 2.0 18 c=_3 n=_2 1.4100 82.9685 2.0000
- 2.0 18 c=_2 n=_3 1.4100 82.9685 2.0000
- 2.0 18 c=_ np_ 1.4100 82.9685 2.0000
- 2.0 18 c=_ o_ 1.3680 88.7997 2.0000
- 2.0 18 c=_ op_ 1.3550 85.1279 2.0000
- 2.0 18 c=_ o'_ 1.3550 78.2279 2.0000
- 2.0 18 c=_ h_ 1.0900 90.4000 2.0000
- 2.0 18 c=_ p_ 1.7250 62.7497 2.0000
- 2.0 18 c=_ s_ 1.7750 63.7360 2.0000
- 2.0 18 c=_ sp_ 1.7450 60.2470 2.0000
- 2.0 18 c=_ s'_ 1.7450 63.9470 2.0000
- 2.0 18 c=_ f_ 1.3950 71.2830 2.0000
- 2.0 18 c=_ cl_ 1.7320 69.6283 2.0000
- 2.0 18 c=_ br_ 1.8800 63.4252 2.0000
- 2.0 18 c=_ i_ 2.0660 58.3608 2.0000
- 2.0 18 c=_ si_ 1.8350 60.2606 2.0000
- 2.0 18 c=_1 np_ 1.4100 82.9685 2.0000
- 2.0 18 c=_1 o_ 1.3680 88.7997 2.0000
- 2.0 18 c=_1 op_ 1.3550 85.1279 2.0000
- 2.0 18 c=_1 o'_ 1.3550 78.2279 2.0000
- 2.0 18 c=_1 h_ 1.0900 90.4000 2.0000
- 2.0 18 c=_1 p_ 1.7250 62.7497 2.0000
- 2.0 18 c=_1 s_ 1.7750 63.7360 2.0000
- 2.0 18 c=_1 sp_ 1.7450 60.2470 2.0000
- 2.0 18 c=_1 s'_ 1.7450 63.9470 2.0000
- 2.0 18 c=_1 f_ 1.3950 71.2830 2.0000
- 2.0 18 c=_1 cl_ 1.7320 69.6283 2.0000
- 2.0 18 c=_1 br_ 1.8800 63.4252 2.0000
- 2.0 18 c=_1 i_ 2.0660 58.3608 2.0000
- 2.0 18 c=_1 si_ 1.8350 60.2606 2.0000
- 2.0 18 c=_2 np_ 1.4100 82.9685 2.0000
- 2.0 18 c=_2 o_ 1.3680 88.7997 2.0000
- 2.0 18 c=_2 op_ 1.3550 85.1279 2.0000
- 2.0 18 c=_2 o'_ 1.3550 78.2279 2.0000
- 2.0 18 c=_2 h_ 1.0900 90.4000 2.0000
- 2.0 18 c=_2 p_ 1.7250 62.7497 2.0000
- 2.0 18 c=_2 s_ 1.7750 63.7360 2.0000
- 2.0 18 c=_2 sp_ 1.7450 60.2470 2.0000
- 2.0 18 c=_2 s'_ 1.7450 63.9470 2.0000
- 2.0 18 c=_2 f_ 1.3950 71.2830 2.0000
- 2.0 18 c=_2 cl_ 1.7320 69.6283 2.0000
- 2.0 18 c=_2 br_ 1.8800 63.4252 2.0000
- 2.0 18 c=_2 i_ 2.0660 58.3608 2.0000
- 2.0 18 c=_2 si_ 1.8350 60.2606 2.0000
- 2.0 18 c=_3 np_ 1.4100 82.9685 2.0000
- 2.0 18 c=_3 o_ 1.3680 88.7997 2.0000
- 2.0 18 c=_3 op_ 1.3550 85.1279 2.0000
- 2.0 18 c=_3 o'_ 1.3550 78.2279 2.0000
- 2.0 18 c=_3 h_ 1.0900 90.4000 2.0000
- 2.0 18 c=_3 p_ 1.7250 62.7497 2.0000
- 2.0 18 c=_3 s_ 1.7750 63.7360 2.0000
- 2.0 18 c=_3 sp_ 1.7450 60.2470 2.0000
- 2.0 18 c=_3 s'_ 1.7450 63.9470 2.0000
- 2.0 18 c=_3 f_ 1.3950 71.2830 2.0000
- 2.0 18 c=_3 cl_ 1.7320 69.6283 2.0000
- 2.0 18 c=_3 br_ 1.8800 63.4252 2.0000
- 2.0 18 c=_3 i_ 2.0660 58.3608 2.0000
- 2.0 18 c=_3 si_ 1.8350 60.2606 2.0000
- 2.0 18 cr_ n=_ 1.2600 140.0000 2.0000
- 2.0 18 cr_ n=_1 1.2600 140.0000 2.0000
- 2.0 18 cr_ n=_2 1.2600 140.0000 2.0000
- 2.0 18 cr_ n=_3 1.2600 140.0000 2.0000
- 2.0 18 cr_ n_ 1.3200 97.0000 2.0000
- 2.0 18 ct_ ct_ 1.2040 200.0000 2.0000
- 2.0 18 ct_ nt_ 1.1580 220.0000 2.0000
- 2.0 18 ct_ na_ 1.3820 71.7024 2.0000
- 2.0 18 ct_ n_ 1.3550 72.3612 2.0000
- 2.0 18 ct_ n=_ 1.3550 85.5612 2.0000
- 2.0 18 ct_ n=_1 1.3550 85.5612 2.0000
- 2.0 18 ct_ n=_2 1.3550 85.5612 2.0000
- 2.0 18 ct_ n=_3 1.3550 85.5612 2.0000
- 2.0 18 ct_ n+_ 1.3820 69.5942 2.0000
- 2.0 18 ct_ o_ 1.3130 91.9541 2.0000
- 2.0 18 ct_ s_ 1.7200 67.8582 2.0000
- 2.0 18 ct_ op_ 1.3000 86.6170 2.0000
- 2.0 18 ct_ o'_ 1.3000 79.7170 2.0000
- 2.0 18 ct_ sp_ 1.6900 64.0086 2.0000
- 2.0 18 ct_ s'_ 1.6900 67.7086 2.0000
- 2.0 18 ct_ p_ 1.6700 68.3667 2.0000
- 2.0 18 ct_ h_ 1.0530 101.1528 1.7700
- 2.0 18 ct_ f_ 1.3400 69.5983 2.0000
- 2.0 18 ct_ cl_ 1.6770 73.0488 2.0000
- 2.0 18 ct_ br_ 1.8250 67.2132 2.0000
- 2.0 18 ct_ i_ 2.0110 62.2317 2.0000
- 2.0 18 ct_ si_ 1.7800 66.8241 2.0000
- 2.0 18 na_ na_ 1.3940 55.2000 2.0000
- 2.0 18 na_ n_ 1.3670 55.4242 2.0000
- 2.0 18 na_ np_ 1.3670 68.6242 2.0000
- 2.0 18 na_ n=_ 1.3670 68.6242 2.0000
- 2.0 18 na_ n=_1 1.3670 68.6242 2.0000
- 2.0 18 na_ n=_2 1.3670 68.6242 2.0000
- 2.0 18 na_ n=_3 1.3670 68.6242 2.0000
- 2.0 18 na_ n+_ 1.3940 52.7898 2.0000
- 2.0 18 na_ o_ 1.3250 75.3375 2.0000
- 2.0 18 na_ s_ 1.7320 51.7351 2.0000
- 2.0 18 na_ op_ 1.3120 68.5440 2.0000
- 2.0 18 na_ o'_ 1.3120 61.6440 2.0000
- 2.0 18 na_ sp_ 1.7020 47.7438 2.0000
- 2.0 18 na_ s'_ 1.7020 51.4438 2.0000
- 2.0 18 na_ p_ 1.6820 52.6350 2.0000
- 2.0 18 na_ h_ 1.0260 88.0000 2.2800
- 2.0 18 na_ f_ 1.3520 50.2463 2.0000
- 2.0 18 na_ cl_ 1.6890 56.6065 2.0000
- 2.0 18 na_ br_ 1.8370 50.9585 2.0000
- 2.0 18 na_ i_ 2.0230 46.0026 2.0000
- 2.0 18 na_ si_ 1.7920 51.1059 2.0000
- 2.0 18 n_ n_ 1.3400 55.0000 2.0000
- 2.0 18 n_ np_ 1.3400 68.2000 2.0000
- 2.0 18 n_ n=_ 1.3400 68.2000 2.0000
- 2.0 18 n_ n=_1 1.3400 68.2000 2.0000
- 2.0 18 n_ n=_2 1.3400 68.2000 2.0000
- 2.0 18 n_ n=_3 1.3400 68.2000 2.0000
- 2.0 18 n_ n+_ 1.3670 52.6590 2.0000
- 2.0 18 n_ o_ 1.2980 75.3158 2.0000
- 2.0 18 n_ s_ 1.7050 52.6552 2.0000
- 2.0 18 n_ op_ 1.2850 66.7770 2.0000
- 2.0 18 n_ o'_ 1.2850 59.8770 2.0000
- 2.0 18 n_ sp_ 1.6750 48.3711 2.0000
- 2.0 18 n_ s'_ 1.6750 52.0711 2.0000
- 2.0 18 n_ p_ 1.6550 54.9881 2.0000
- 2.0 18 n_ h_ 1.0260 93.0000 2.2800
- 2.0 18 n_ f_ 1.3250 47.3464 2.0000
- 2.0 18 n_ cl_ 1.6620 56.8901 2.0000
- 2.0 18 n_ br_ 1.8100 51.5995 2.0000
- 2.0 18 n_ i_ 1.9960 46.6743 2.0000
- 2.0 18 n_ si_ 1.7650 54.2016 2.0000
- 2.0 18 np_ np_ 1.3400 102.0000 2.0000
- 2.0 18 np_ n=_ 1.3400 81.4000 2.0000
- 2.0 18 np_ n=_1 1.3400 81.4000 2.0000
- 2.0 18 np_ n=_2 1.3400 81.4000 2.0000
- 2.0 18 np_ n=_3 1.3400 81.4000 2.0000
- 2.0 18 np_ n+_ 1.3670 65.8590 2.0000
- 2.0 18 np_ o_ 1.2980 88.5158 2.0000
- 2.0 18 np_ o'_ 1.2850 73.0770 2.0000
- 2.0 18 np_ o-_ 1.2850 79.9770 2.0000
- 2.0 18 np_ op_ 1.2850 79.9770 2.0000
- 2.0 18 np_ s_ 1.7050 65.8552 2.0000
- 2.0 18 np_ s'_ 1.6750 65.2711 2.0000
- 2.0 18 np_ sp_ 1.6750 61.5711 2.0000
- 2.0 18 np_ p_ 1.6550 68.1881 2.0000
- 2.0 18 np_ h_ 1.0260 93.0000 2.2800
- 2.0 18 np_ f_ 1.3250 60.5464 2.0000
- 2.0 18 np_ cl_ 1.6620 70.0901 2.0000
- 2.0 18 np_ br_ 1.8100 64.7995 2.0000
- 2.0 18 np_ i_ 1.9960 59.8743 2.0000
- 2.0 18 np_ si_ 1.7650 67.4016 2.0000
- 2.0 18 n=_ n=_ 1.2100 162.8000 2.0000
- 2.0 18 n=_3 n=_3 1.2100 162.8000 2.0000
- 2.0 18 n=_1 n=_3 1.2100 162.8000 2.0000
- 2.0 18 n=_2 n=_2 1.2760 122.0000 2.0000
- 2.0 18 n=_1 n=_2 1.3400 81.4000 2.0000
- 2.0 18 n=_1 n=_1 1.3400 81.4000 2.0000
- 2.0 18 n=_2 n=_3 1.3400 81.4000 2.0000
- 2.0 18 n=_ n+_ 1.3670 65.8590 2.0000
- 2.0 18 n=_ o_ 1.2980 88.5158 2.0000
- 2.0 18 n=_1 n+_ 1.3670 65.8590 2.0000
- 2.0 18 n=_1 o_ 1.2980 88.5158 2.0000
- 2.0 18 n=_2 n+_ 1.3670 65.8590 2.0000
- 2.0 18 n=_2 o_ 1.2980 88.5158 2.0000
- 2.0 18 n=_3 n+_ 1.3670 65.8590 2.0000
- 2.0 18 n=_3 o_ 1.2980 88.5158 2.0000
- 2.0 18 n=_ o'_ 1.1600 143.9680 2.0000
- 2.0 18 n=_1 o'_ 1.2850 73.0770 2.0000
- 2.0 18 n=_2 o'_ 1.2225 108.5225 2.0000
- 2.0 18 n=_3 o'_ 1.1600 143.9680 2.0000
- 2.0 18 n= o-_ 1.2225 108.5225 2.0000
- 2.0 18 n=_ o-_ 1.2850 79.9770 2.0000
- 2.0 18 n=_1 o-_ 1.2850 79.9770 2.0000
- 2.0 18 n=_2 o-_ 1.2850 79.9770 2.0000
- 2.0 18 n=_3 o-_ 1.2850 79.9770 2.0000
- 2.0 18 n=_ op_ 1.2850 79.9770 2.0000
- 2.0 18 n=_1 op_ 1.2850 79.9770 2.0000
- 2.0 18 n=_2 op_ 1.2850 79.9770 2.0000
- 2.0 18 n=_3 op_ 1.2850 79.9770 2.0000
- 2.0 18 n=_ s_ 1.7050 65.8552 2.0000
- 2.0 18 n=_1 s_ 1.7050 65.8552 2.0000
- 2.0 18 n=_2 s_ 1.7050 65.8552 2.0000
- 2.0 18 n=_3 s_ 1.7050 65.8552 2.0000
- 2.0 18 n=_ sp_ 1.6750 61.5711 2.0000
- 2.0 18 n=_1 sp_ 1.6750 61.5711 2.0000
- 2.0 18 n=_2 sp_ 1.6750 61.5711 2.0000
- 2.0 18 n=_3 sp_ 1.6750 61.5711 2.0000
- 2.0 18 n=_ s'_ 1.5900 122.3100 2.0000
- 2.0 18 n=_1 s'_ 1.6750 65.2711 2.0000
- 2.0 18 n=_2 s'_ 1.6325 93.7906 2.0000
- 2.0 18 n=_3 s'_ 1.5900 122.3100 2.0000
- 2.0 18 n=_ p_ 1.6550 68.1881 2.0000
- 2.0 18 n=_ h_ 1.0380 106.0338 2.2800
- 2.0 18 n=_ f_ 1.3250 60.5464 2.0000
- 2.0 18 n=_ cl_ 1.6620 70.0901 2.0000
- 2.0 18 n=_ br_ 1.8100 64.7995 2.0000
- 2.0 18 n=_ i_ 1.9960 59.8743 2.0000
- 2.0 18 n=_ si_ 1.7650 67.4016 2.0000
- 2.0 18 n=_1 p_ 1.6550 68.1881 2.0000
- 2.0 18 n=_1 h_ 1.0380 106.0338 2.2800
- 2.0 18 n=_1 f_ 1.3250 60.5464 2.0000
- 2.0 18 n=_1 cl_ 1.6620 70.0901 2.0000
- 2.0 18 n=_1 br_ 1.8100 64.7995 2.0000
- 2.0 18 n=_1 i_ 1.9960 59.8743 2.0000
- 2.0 18 n=_1 si_ 1.7650 67.4016 2.0000
- 2.0 18 n=_2 p_ 1.6550 68.1881 2.0000
- 2.0 18 n=_2 h_ 1.0380 106.0338 2.2800
- 2.0 18 n=_2 f_ 1.3250 60.5464 2.0000
- 2.0 18 n=_2 cl_ 1.6620 70.0901 2.0000
- 2.0 18 n=_2 br_ 1.8100 64.7995 2.0000
- 2.0 18 n=_2 i_ 1.9960 59.8743 2.0000
- 2.0 18 n=_2 si_ 1.7650 67.4016 2.0000
- 2.0 18 n=_3 p_ 1.6550 68.1881 2.0000
- 2.0 18 n=_3 h_ 1.0380 106.0338 2.2800
- 2.0 18 n=_3 f_ 1.3250 60.5464 2.0000
- 2.0 18 n=_3 cl_ 1.6620 70.0901 2.0000
- 2.0 18 n=_3 br_ 1.8100 64.7995 2.0000
- 2.0 18 n=_3 i_ 1.9960 59.8743 2.0000
- 2.0 18 n=_3 si_ 1.7650 67.4016 2.0000
- 2.0 18 n+_ n+_ 1.3940 48.3901 2.0000
- 2.0 18 n+_ o_ 1.3250 72.7505 2.0000
- 2.0 18 n+_ s_ 1.7320 50.0292 2.0000
- 2.0 18 n+_ op_ 1.3120 65.4265 2.0000
- 2.0 18 n+_ o'_ 1.3120 58.5265 2.0000
- 2.0 18 n+_ sp_ 1.7020 45.8238 2.0000
- 2.0 18 n+_ s'_ 1.7020 49.5238 2.0000
- 2.0 18 n+_ p_ 1.6820 52.2884 2.0000
- 2.0 18 n+_ h_ 1.0650 88.7167 2.2800
- 2.0 18 n+_ f_ 1.3520 44.5093 2.0000
- 2.0 18 n+_ cl_ 1.6890 54.4312 2.0000
- 2.0 18 n+_ br_ 1.8370 49.1485 2.0000
- 2.0 18 n+_ i_ 2.0230 44.3191 2.0000
- 2.0 18 n+_ si_ 1.7920 51.7353 2.0000
- 2.0 18 nz_ nz_ 1.09758 226.8 2.6829
- 2.0 18 nt_ nt_ 1.09758 226.8000 2.6829
- 2.0 18 o_ o_ 1.20800 118.86 2.6484
- 2.0 18 o_ s_ 1.6930 72.0212 2.0000
- 2.0 18 o_ op_ 1.2430 87.6930 2.0000
- 2.0 18 o_ o'_ 1.2430 80.7930 2.0000
- 2.0 18 o_ sp_ 1.6330 67.9896 2.0000
- 2.0 18 o_ s'_ 1.6330 71.6896 2.0000
- 2.0 18 o_ p_ 1.6100 61.3000 2.0000
- 2.0 18 o_ si_ 1.6650 98.2000 2.0000
- 2.0 18 o_ h_ 0.9600 95.0000 2.2800
- 2.0 18 o_ f_ 1.4180 56.0000 2.0000
- 2.0 18 o_ cl_ 1.6500 76.7658 2.0000
- 2.0 18 o_ br_ 1.7980 71.1997 2.0000
- 2.0 18 o_ i_ 1.9840 66.2467 2.0000
- 2.0 18 o'_ o'_ 1.1100 121.2000 2.0000
- 2.0 18 o'_ op_ 1.2300 68.1000 2.0000
- 2.0 18 o'_ s_ 1.5900 90.1047 2.0000
- 2.0 18 o'_ sp_ 1.5600 85.3184 2.0000
- 2.0 18 o'_ s'_ 1.5400 105.3797 2.0000
- 2.0 18 o'_ p_ 1.4800 131.0000 2.0000
- 2.0 18 o'_ h_ 0.9830 114.6152 2.0000
- 2.0 18 o'_ f_ 1.2700 51.0126 2.0000
- 2.0 18 o'_ cl_ 1.6070 62.9485 2.0000
- 2.0 18 o'_ br_ 1.7550 58.3239 2.0000
- 2.0 18 o'_ i_ 1.9410 53.3079 2.0000
- 2.0 18 o'_ si_ 1.6500 113.6866 2.0000
- 2.0 18 op_ op_ 1.2300 75.0000 2.0000
- 2.0 18 op_ s_ 1.6800 66.6937 2.0000
- 2.0 18 op_ sp_ 1.6500 61.9610 2.0000
- 2.0 18 op_ s'_ 1.6200 65.7436 2.0000
- 2.0 18 op_ p_ 1.6300 71.5226 2.0000
- 2.0 18 op_ h_ 0.9830 121.5152 2.0000
- 2.0 18 op_ f_ 1.2700 57.9126 2.0000
- 2.0 18 op_ cl_ 1.6070 69.8485 2.0000
- 2.0 18 op_ br_ 1.7550 65.2239 2.0000
- 2.0 18 op_ i_ 1.9410 60.2079 2.0000
- 2.0 18 op_ si 1.5870 73.0600 2.0000
- 2.0 18 o-_ p_ 1.4800 107.0000 2.0000
- 2.0 18 s_ s_ 2.0547 45.0000 2.0000
- 2.0 18 s_ sp_ 2.0400 43.7815 2.0000
- 2.0 18 s_ s'_ 2.0400 47.4815 2.0000
- 2.0 18 s_ p_ 2.0200 46.7198 2.0000
- 2.0 18 s_ h_ 1.3300 87.5000 1.7700
- 2.0 18 s_ f_ 1.6900 51.2046 2.0000
- 2.0 18 s_ cl_ 2.0270 53.0203 2.0000
- 2.0 18 s_ br_ 2.1750 46.9709 2.0000
- 2.0 18 s_ i_ 2.3610 41.9406 2.0000
- 2.0 18 s_ si_ 2.1300 44.3232 2.0000
- 2.0 18 s'_ s'_ 1.9700 80.0000 2.0000
- 2.0 18 s'_ p_ 1.9700 63.8131 2.0000
- 2.0 18 s'_ h_ 1.3730 79.2035 2.0000
- 2.0 18 s'_ f_ 1.6600 48.8255 2.0000
- 2.0 18 s'_ cl_ 1.9970 52.7842 2.0000
- 2.0 18 s'_ br_ 2.1450 46.9004 2.0000
- 2.0 18 s'_ i_ 2.3310 41.9068 2.0000
- 2.0 18 s'_ si_ 2.0800 61.8936 2.0000
- 2.0 18 s-_ p_ 1.9800 52.7450 2.0000
- 2.0 18 sp_ sp_ 2.0100 40.0000 2.0000
- 2.0 18 sp_ s'_ 1.9900 60.0000 2.0000
- 2.0 18 sp_ p_ 1.9900 43.7949 2.0000
- 2.0 18 sp_ h_ 1.3730 75.5035 1.7700
- 2.0 18 sp_ f_ 1.6600 45.1255 2.0000
- 2.0 18 sp_ cl_ 1.9970 49.0842 2.0000
- 2.0 18 sp_ br_ 2.1450 43.2004 2.0000
- 2.0 18 sp_ i_ 2.3310 38.2068 2.0000
- 2.0 18 sp_ si_ 2.1000 41.8565 2.0000
- 2.0 18 p_ p_ 1.9700 44.0000 2.0000
- 2.0 18 p_ h_ 1.4300 56.0000 2.0000
- 2.0 18 p_ f_ 1.5400 57.5916 2.0000
- 2.0 18 p_ cl_ 2.0430 52.2057 2.0000
- 2.0 18 p_ br_ 2.1800 45.7868 2.0000
- 2.0 18 p_ i_ 2.3110 40.6770 2.0000
- 2.0 18 p_ si_ 1.9170 42.0518 2.0000
- 2.0 18 h_ h_ 0.74611 104.207 1.9561
- 2.0 18 h_ f_ 1.0230 130.1826 2.0000
- 2.0 18 h_ cl_ 1.3600 86.4756 2.0000
- 2.0 18 h_ br_ 1.5080 78.5432 2.0000
- 2.0 18 h_ i_ 1.6940 73.0108 2.0000
- 2.0 18 h_ si_ 1.4630 72.0792 2.0000
- 2.0 18 d_ d_ 0.74164 106.010 1.9382
- 2.0 18 f_ f_ 1.4170 37.5 2.6284
- 2.0 18 f_ cl_ 1.6470 51.7795 2.0000
- 2.0 18 f_ br_ 1.7950 48.3750 2.0000
- 2.0 18 f_ i_ 1.9810 43.5416 2.0000
- 2.0 18 f_ si_ 1.5870 74.3350 2.0000
- 2.0 18 cl_ cl_ 1.988 58.066 2.0183
- 2.0 18 cl_ br_ 2.1320 52.2969 2.0000
- 2.0 18 cl_ i_ 2.3180 47.3349 2.0000
- 2.0 18 cl_ si_ 2.0870 51.9937 2.0000
- 2.0 18 br_ br_ 2.290 46.336 1.9469
- 2.0 18 br_ i_ 2.4660 41.4039 2.0000
- 2.0 18 br_ si_ 2.2350 45.0580 2.0000
- 2.0 18 i_ i_ 2.662 36.46 1.8383
- 2.0 18 i_ si_ 2.4210 39.7416 2.0000
- 2.0 18 si_ si_ 3.0900 36.0000 2.0000
-
-#quadratic_bond cvff_auto
-
-> E = K2 * (R - R0)^2
-
-!Ver Ref I J R0 K2
-!---- --- ---- ---- ------- --------
- 2.0 18 c3m_ c3m_ 1.5100 322.7158
- 2.0 18 c3m_ c4m_ 1.5260 322.7158
- 2.0 18 c3m_ c_ 1.5260 322.7158
- 2.0 18 c3m_ c'_ 1.5200 283.0924
- 2.0 18 c3m_ cp_ 1.5100 283.0924
- 2.0 18 c3m_ c=_ 1.5000 322.8000
- 2.0 18 c3m_ c=_1 1.5000 322.8000
- 2.0 18 c3m_ c=_2 1.5000 322.8000
- 2.0 18 c3m_ c=_3 1.5000 322.8000
- 2.0 18 c3m_ ct_ 1.4000 340.0000
- 2.0 18 c3m_ na_ 1.4700 356.5988
- 2.0 18 c3m_ n3m_ 1.4850 356.5988
- 2.0 18 c3m_ n4m_ 1.4700 356.5988
- 2.0 18 c3m_ n_ 1.4600 377.5752
- 2.0 18 c3m_ np_ 1.4750 336.8000
- 2.0 18 c3m_ n=_ 1.4750 336.8000
- 2.0 18 c3m_ n=_1 1.4750 336.8000
- 2.0 18 c3m_ n=_2 1.4750 336.8000
- 2.0 18 c3m_ n=_3 1.4750 336.8000
- 2.0 18 c3m_ n+_ 1.4620 270.8836
- 2.0 18 c3m_ o_ 1.4250 273.2000
- 2.0 18 c3m_ o'_ 1.3800 318.9484
- 2.0 18 c3m_ o3e_ 1.4340 273.2000
- 2.0 18 c3m_ o4e_ 1.4250 273.2000
- 2.0 18 c3m_ op_ 1.3800 346.5484
- 2.0 18 c3m_ s_ 1.8000 228.0000
- 2.0 18 c3m_ sp_ 1.7700 242.5324
- 2.0 18 c3m_ s'_ 1.7700 257.3324
- 2.0 18 c3m_ s3e_ 1.8000 228.0000
- 2.0 18 c3m_ s4e_ 1.8000 228.0000
- 2.0 18 c3m_ h_ 1.1050 340.6175
- 2.0 18 c3m_ p_ 1.7500 249.1344
- 2.0 18 c3m_ f_ 1.3630 496.0000
- 2.0 18 c3m_ cl_ 1.7610 314.0000
- 2.0 18 c3m_ br_ 1.9200 223.6000
- 2.0 18 c3m_ si_ 1.8090 238.0000
- 2.0 18 c3m_ i_ 2.1200 200.0000
- 2.0 18 c4m_ c4m_ 1.5520 322.7158
- 2.0 18 c4m_ c_ 1.5260 322.7158
- 2.0 18 c4m_ c'_ 1.5200 283.0924
- 2.0 18 c4m_ cp_ 1.5100 283.0924
- 2.0 18 c4m_ c=_ 1.5000 322.8000
- 2.0 18 c4m_ c=_1 1.5000 322.8000
- 2.0 18 c4m_ c=_2 1.5000 322.8000
- 2.0 18 c4m_ c=_3 1.5000 322.8000
- 2.0 18 c4m_ ct_ 1.4000 340.0000
- 2.0 18 c4m_ na_ 1.4700 356.5988
- 2.0 18 c4m_ n3m_ 1.4700 356.5988
- 2.0 18 c4m_ n4m_ 1.4670 356.5988
- 2.0 18 c4m_ n_ 1.4600 377.5752
- 2.0 18 c4m_ np_ 1.4750 336.8000
- 2.0 18 c4m_ n=_ 1.4750 336.8000
- 2.0 18 c4m_ n=_1 1.4750 336.8000
- 2.0 18 c4m_ n=_2 1.4750 336.8000
- 2.0 18 c4m_ n=_3 1.4750 336.8000
- 2.0 18 c4m_ n+_ 1.4620 270.8836
- 2.0 18 c4m_ o_ 1.4250 273.2000
- 2.0 18 c4m_ o'_ 1.3800 318.9484
- 2.0 18 c4m_ o3e_ 1.4250 273.2000
- 2.0 18 c4m_ o4e_ 1.4462 273.2000
- 2.0 18 c4m_ op_ 1.3800 346.5484
- 2.0 18 c4m_ s_ 1.8000 228.0000
- 2.0 18 c4m_ sp_ 1.7700 242.5324
- 2.0 18 c4m_ s'_ 1.7700 257.3324
- 2.0 18 c4m_ s3e_ 1.8000 228.0000
- 2.0 18 c4m_ s4e_ 1.8470 228.0000
- 2.0 18 c4m_ h_ 1.1050 340.6175
- 2.0 18 c4m_ p_ 1.7500 249.1344
- 2.0 18 c4m_ f_ 1.3630 496.0000
- 2.0 18 c4m_ cl_ 1.7610 314.0000
- 2.0 18 c4m_ br_ 1.9200 223.6000
- 2.0 18 c4m_ si_ 1.8090 238.0000
- 2.0 18 c4m_ i_ 2.1200 200.0000
- 2.0 18 c_ n3m_ 1.4700 356.5988
- 2.0 18 c_ n4m_ 1.4700 356.5988
- 2.0 18 c'_ n3m_ 1.4460 272.0000
- 2.0 18 c'_ n4m_ 1.4000 332.0000
- 2.0 18 c'_ s3e_ 1.7700 175.0035
- 2.0 18 c'_ s4e_ 1.7700 175.0035
- 2.0 18 cp_ n3m_ 1.4200 280.0000
- 2.0 18 cp_ n4m_ 1.4200 280.0000
- 2.0 18 cp_ s3e 1.7300 228.0000
- 2.0 18 cp_ s4e 1.7300 228.0000
- 2.0 18 c=_ n3m_ 1.4370 273.7168
- 2.0 18 c=_ n4m_ 1.4370 273.7168
- 2.0 18 c=_1 n3m_ 1.4370 273.7168
- 2.0 18 c=_1 n4m_ 1.4370 273.7168
- 2.0 18 c=_2 n3m_ 1.4370 273.7168
- 2.0 18 c=_2 n4m_ 1.4370 273.7168
- 2.0 18 c=_3 n3m_ 1.4370 273.7168
- 2.0 18 c=_3 n4m_ 1.4370 273.7168
- 2.0 18 c=_ s3e_ 1.7750 254.9440
- 2.0 18 c=_ s4e_ 1.7750 254.9440
- 2.0 18 c=_1 s3e_ 1.7750 254.9440
- 2.0 18 c=_1 s4e_ 1.7750 254.9440
- 2.0 18 c=_2 s3e_ 1.7750 254.9440
- 2.0 18 c=_2 s4e_ 1.7750 254.9440
- 2.0 18 c=_3 s3e_ 1.7750 254.9440
- 2.0 18 c=_3 s4e_ 1.7750 254.9440
- 2.0 18 ct_ n3m_ 1.3820 286.8096
- 2.0 18 ct_ n4m_ 1.3820 286.8096
- 2.0 18 ct_ s3e_ 1.7200 271.4328
- 2.0 18 ct_ s4e_ 1.7200 271.4328
- 2.0 18 na_ n3m_ 1.3940 220.8000
- 2.0 18 na_ n4m_ 1.3940 220.8000
- 2.0 18 na_ s3e_ 1.7320 206.9404
- 2.0 18 na_ s4e_ 1.7320 206.9404
- 2.0 18 n3m_ n3m_ 1.3940 220.8000
- 2.0 18 n3m_ n4m_ 1.3940 220.8000
- 2.0 18 n3m_ n_ 1.3670 221.6968
- 2.0 18 n3m_ np_ 1.3670 274.4968
- 2.0 18 n3m_ n=_ 1.3670 274.4968
- 2.0 18 n3m_ n=_1 1.3670 274.4968
- 2.0 18 n3m_ n=_2 1.3670 274.4968
- 2.0 18 n3m_ n=_3 1.3670 274.4968
- 2.0 18 n3m_ n+_ 1.3940 211.1592
- 2.0 18 n3m_ o_ 1.3250 301.3500
- 2.0 18 n3m_ op_ 1.3120 274.1760
- 2.0 18 n3m_ o'_ 1.3120 246.5760
- 2.0 18 n3m_ s_ 1.7320 206.9404
- 2.0 18 n3m_ sp_ 1.7020 190.9752
- 2.0 18 n3m_ s'_ 1.7020 205.7752
- 2.0 18 n3m_ s3e_ 1.7320 206.9404
- 2.0 18 n3m_ s4e_ 1.7320 206.9404
- 2.0 18 n3m_ p_ 1.6820 210.5400
- 2.0 18 n3m_ h_ 1.0260 457.4592
- 2.0 18 n3m_ f_ 1.3520 200.9852
- 2.0 18 n3m_ cl_ 1.6890 226.4260
- 2.0 18 n3m_ br_ 1.8370 203.8340
- 2.0 18 n3m_ i_ 2.0230 184.0104
- 2.0 18 n3m_ si_ 1.7920 204.4236
- 2.0 18 n4m_ n4m_ 1.3940 220.8000
- 2.0 18 n4m_ n_ 1.3670 221.6968
- 2.0 18 n4m_ np_ 1.3670 274.4968
- 2.0 18 n4m_ n=_ 1.3670 274.4968
- 2.0 18 n4m_ n=_1 1.3670 274.4968
- 2.0 18 n4m_ n=_2 1.3670 274.4968
- 2.0 18 n4m_ n=_3 1.3670 274.4968
- 2.0 18 n4m_ n+_ 1.3940 211.1592
- 2.0 18 n4m_ o_ 1.3250 301.3500
- 2.0 18 n4m_ op_ 1.3120 274.1760
- 2.0 18 n4m_ o'_ 1.3120 246.5760
- 2.0 18 n4m_ s_ 1.7320 206.9404
- 2.0 18 n4m_ sp_ 1.7020 190.9752
- 2.0 18 n4m_ s'_ 1.7020 205.7752
- 2.0 18 n4m_ s3e_ 1.7320 206.9404
- 2.0 18 n4m_ s4e_ 1.7320 206.9404
- 2.0 18 n4m_ p_ 1.6820 210.5400
- 2.0 18 n4m_ h_ 1.0260 457.4592
- 2.0 18 n4m_ f_ 1.3520 200.9852
- 2.0 18 n4m_ cl_ 1.6890 226.4260
- 2.0 18 n4m_ br_ 1.8370 203.8340
- 2.0 18 n4m_ i_ 2.0230 184.0104
- 2.0 18 n4m_ si_ 1.7920 204.4236
- 2.0 18 n_ s3e_ 1.7050 210.6208
- 2.0 18 n_ s4e_ 1.7050 210.6208
- 2.0 18 np_ s3e_ 1.7050 263.4208
- 2.0 18 np_ s4e_ 1.7050 263.4208
- 2.0 18 n=_ s3e_ 1.7050 263.4208
- 2.0 18 n=_ s4e_ 1.7050 263.4208
- 2.0 18 n=_1 s3e_ 1.7050 263.4208
- 2.0 18 n=_1 s4e_ 1.7050 263.4208
- 2.0 18 n=_2 s3e_ 1.7050 263.4208
- 2.0 18 n=_2 s4e_ 1.7050 263.4208
- 2.0 18 n=_3 s3e_ 1.7050 263.4208
- 2.0 18 n=_3 s4e_ 1.7050 263.4208
- 2.0 18 o_ s3e_ 1.6930 288.0848
- 2.0 18 o_ s4e_ 1.6930 288.0848
- 2.0 18 op_ s3e_ 1.6800 266.7748
- 2.0 18 op_ s4e_ 1.6800 266.7748
- 2.0 18 o'_ s3e_ 1.6500 239.5744
- 2.0 18 o'_ s4e_ 1.6500 239.5744
- 2.0 18 s_ s3e_ 2.1000 160.0000
- 2.0 18 s_ s4e_ 2.1000 160.0000
- 2.0 18 sp_ s3e_ 2.0400 175.1260
- 2.0 18 sp_ s4e_ 2.0400 175.1260
- 2.0 18 s'_ s3e_ 2.0400 189.9260
- 2.0 18 s'_ s4e_ 2.0400 189.9260
- 2.0 18 s3e_ s3e_ 2.0000 180.0000
- 2.0 18 s3e_ s4e_ 2.0000 180.0000
- 2.0 18 s3e_ p_ 2.0200 186.8792
- 2.0 18 s3e_ h_ 1.3300 274.1288
- 2.0 18 s3e_ f_ 1.6900 204.8184
- 2.0 18 s3e_ cl_ 2.0270 212.0812
- 2.0 18 s3e_ br_ 2.1750 187.8836
- 2.0 18 s3e_ i_ 2.3610 167.7624
- 2.0 18 s3e_ si_ 2.1300 177.2928
- 2.0 18 s4e_ s4e_ 2.0000 180.0000
- 2.0 18 s4e_ p_ 2.0200 186.8792
- 2.0 18 s4e_ h_ 1.3300 274.1288
- 2.0 18 s4e_ f_ 1.6900 204.8184
- 2.0 18 s4e_ cl_ 2.0270 212.0812
- 2.0 18 s4e_ br_ 2.1750 187.8836
- 2.0 18 s4e_ i_ 2.3610 167.7624
- 2.0 18 s4e_ si_ 2.1300 177.2928
- 2.0 18 c_ c_ 1.5260 322.7158
- 2.0 18 c_ c'_ 1.5200 283.0924
- 2.0 18 c_ cp_ 1.5100 283.0924
- 2.0 18 c_ c=_ 1.5000 322.8000
- 2.0 18 c_ c=_1 1.5000 322.8000
- 2.0 18 c_ c=_2 1.5000 322.8000
- 2.0 18 c_ c=_3 1.5000 322.8000
- 2.0 18 c_ ct_ 1.4000 340.0000
- 2.0 18 c_ na_ 1.4700 356.5988
- 2.0 18 c_ n_ 1.4600 377.5752
- 2.0 18 c_ np_ 1.4750 336.8000
- 2.0 18 c_ n=_ 1.4750 336.8000
- 2.0 18 c_ n=_1 1.4750 336.8000
- 2.0 18 c_ n=_2 1.4750 336.8000
- 2.0 18 c_ n=_3 1.4750 336.8000
- 2.0 18 c_ n+_ 1.4620 270.8836
- 2.0 18 c_ o_ 1.4250 273.2000
- 2.0 18 c_ op_ 1.3800 346.5484
- 2.0 18 c_ o'_ 1.3800 318.9484
- 2.0 18 c_ s_ 1.8000 228.0000
- 2.0 18 c_ sp_ 1.7700 242.5324
- 2.0 18 c_ s'_ 1.7700 257.3324
- 2.0 18 c_ h_ 1.1050 340.6175
- 2.0 18 c_ p_ 1.7500 249.1344
- 2.0 18 c_ f_ 1.3630 496.0000
- 2.0 18 c_ cl_ 1.7610 314.0000
- 2.0 18 c_ br_ 1.9200 223.6000
- 2.0 18 c_ si_ 1.8090 238.0000
- 2.0 18 c_ i_ 2.1200 200.0000
- 2.0 18 c'_ c'_ 1.5000 266.4000
- 2.0 18 c'_ cp_ 1.5000 284.3316
- 2.0 18 c'_ c=_ 1.5000 322.8000
- 2.0 18 c'_ c=_1 1.5000 322.8000
- 2.0 18 c'_ c=_2 1.5000 322.8000
- 2.0 18 c'_ c=_3 1.5000 322.8000
- 2.0 18 c'_ ct_ 1.4200 311.1492
- 2.0 18 c'_ n_ 1.3600 388.0000
- 2.0 18 c'_ n=_ 1.4050 296.2996
- 2.0 18 c'_ n=_1 1.4050 296.2996
- 2.0 18 c'_ n=_2 1.4050 296.2996
- 2.0 18 c'_ n=_3 1.4050 296.2996
- 2.0 18 c'_ np_ 1.4050 296.2996
- 2.0 18 c'_ o_ 1.3400 400.0000
- 2.0 18 c'_ o'_ 1.2200 615.3220
- 2.0 18 c'_ o-_ 1.2500 572.8860
- 2.0 18 c'_ op_ 1.3500 294.1008
- 2.0 18 c'_ s_ 1.7700 175.0035
- 2.0 18 c'_ s'_ 1.6110 510.2775
- 2.0 18 c'_ s-_ 1.6800 280.3060
- 2.0 18 c'_ sp_ 1.7400 215.3532
- 2.0 18 c'_ h_ 1.1050 340.6175
- 2.0 18 c'_ p_ 1.7200 241.3820
- 2.0 18 c'_ f_ 1.3900 217.7092
- 2.0 18 c'_ cl_ 1.7270 249.8588
- 2.0 18 c'_ br_ 1.8750 228.2808
- 2.0 18 c'_ si_ 1.8300 239.3552
- 2.0 18 c'_ i_ 2.0610 208.6024
- 2.0 18 cp_ cp_ 1.3900 480.0000
- 2.0 18 cp_ c=_ 1.5000 322.8000
- 2.0 18 cp_ c=_1 1.5000 322.8000
- 2.0 18 cp_ c=_2 1.5000 322.8000
- 2.0 18 cp_ c=_3 1.5000 322.8000
- 2.0 18 cp_ ct_ 1.4000 321.6716
- 2.0 18 cp_ na_ 1.4120 257.7752
- 2.0 18 cp_ n_ 1.4200 280.0000
- 2.0 18 cp_ n=_ 1.3850 316.0380
- 2.0 18 cp_ n=_1 1.3850 316.0380
- 2.0 18 cp_ n=_2 1.3850 316.0380
- 2.0 18 cp_ n=_3 1.3850 316.0380
- 2.0 18 cp_ np_ 1.3500 440.0000
- 2.0 18 cp_ n+_ 1.4120 251.3344
- 2.0 18 cp_ o_ 1.3700 384.0000
- 2.0 18 cp_ o'_ 1.3300 297.4852
- 2.0 18 cp_ op_ 1.3700 420.0000
- 2.0 18 cp_ s_ 1.7300 228.0000
- 2.0 18 cp_ s'_ 1.7200 239.8024
- 2.0 18 cp_ sp_ 1.7106 320.0000
- 2.0 18 cp_ h_ 1.0800 363.4164
- 2.0 18 cp_ p_ 1.7000 235.0428
- 2.0 18 cp_ f_ 1.3630 496.0000
- 2.0 18 cp_ cl_ 1.7610 314.0000
- 2.0 18 cp_ br_ 1.9200 223.6000
- 2.0 18 cp_ i_ 2.0410 217.4512
- 2.0 18 cp_ si_ 1.8100 225.1676
- 2.0 18 ci_ ci_ 1.3900 280.0000
- 2.0 18 ci_ ni_ 1.3800 320.0000
- 2.0 18 ci_ h_ 1.0800 363.4164
- 2.0 18 c=_ c=_ 1.3300 655.2000
- 2.0 18 c=_3 c=_3 1.3300 655.2000
- 2.0 18 c=_1 c=_3 1.3300 655.2000
- 2.0 18 c=_2 c=_2 1.4100 480.0000
- 2.0 18 c=_1 c=_2 1.4800 320.0000
- 2.0 18 c=_1 c=_1 1.4800 320.0000
- 2.0 18 c=_2 c=_3 1.4800 320.0000
- 2.0 18 c=_ ct_ 1.4250 337.6424
- 2.0 18 c=_ na_ 1.4370 273.7168
- 2.0 18 c=_ n_ 1.4100 279.0740
- 2.0 18 c=_1 ct_ 1.4250 337.6424
- 2.0 18 c=_1 na_ 1.4370 273.7168
- 2.0 18 c=_1 n_ 1.4100 279.0740
- 2.0 18 c=_2 ct_ 1.4250 337.6424
- 2.0 18 c=_2 na_ 1.4370 273.7168
- 2.0 18 c=_2 n_ 1.4100 279.0740
- 2.0 18 c=_3 ct_ 1.4250 337.6424
- 2.0 18 c=_3 na_ 1.4370 273.7168
- 2.0 18 c=_3 n_ 1.4100 279.0740
- 2.0 18 c=_ n=_ 1.2600 560.0000
- 2.0 18 c=_3 n=_3 1.2600 560.0000
- 2.0 18 c=_1 n=_3 1.2600 560.0000
- 2.0 18 c=_3 n=_1 1.2600 560.0000
- 2.0 18 c=_2 n=_2 1.3430 493.5268
- 2.0 18 c=_1 n=_2 1.4100 331.8740
- 2.0 18 c=_2 n=_1 1.4100 331.8740
- 2.0 18 c=_1 n=_1 1.4100 331.8740
- 2.0 18 c=_3 n=_2 1.4100 331.8740
- 2.0 18 c=_2 n=_3 1.4100 331.8740
- 2.0 18 c=_ np_ 1.4100 331.8740
- 2.0 18 c=_ o_ 1.3680 355.1988
- 2.0 18 c=_ op_ 1.3550 340.5116
- 2.0 18 c=_ o'_ 1.3550 312.9116
- 2.0 18 c=_ h_ 1.0900 361.6000
- 2.0 18 c=_ p_ 1.7250 250.9988
- 2.0 18 c=_ s_ 1.7750 254.9440
- 2.0 18 c=_ sp_ 1.7450 240.9880
- 2.0 18 c=_ s'_ 1.7450 255.7880
- 2.0 18 c=_ f_ 1.3950 285.1320
- 2.0 18 c=_ cl_ 1.7320 278.5132
- 2.0 18 c=_ br_ 1.8800 253.7008
- 2.0 18 c=_ i_ 2.0660 233.4432
- 2.0 18 c=_ si_ 1.8350 241.0424
- 2.0 18 c=_1 np_ 1.4100 331.8740
- 2.0 18 c=_1 o_ 1.3680 355.1988
- 2.0 18 c=_1 op_ 1.3550 340.5116
- 2.0 18 c=_1 o'_ 1.3550 312.9116
- 2.0 18 c=_1 h_ 1.0900 361.6000
- 2.0 18 c=_1 p_ 1.7250 250.9988
- 2.0 18 c=_1 s_ 1.7750 254.9440
- 2.0 18 c=_1 sp_ 1.7450 240.9880
- 2.0 18 c=_1 s'_ 1.7450 255.7880
- 2.0 18 c=_1 f_ 1.3950 285.1320
- 2.0 18 c=_1 cl_ 1.7320 278.5132
- 2.0 18 c=_1 br_ 1.8800 253.7008
- 2.0 18 c=_1 i_ 2.0660 233.4432
- 2.0 18 c=_1 si_ 1.8350 241.0424
- 2.0 18 c=_2 np_ 1.4100 331.8740
- 2.0 18 c=_2 o_ 1.3680 355.1988
- 2.0 18 c=_2 op_ 1.3550 340.5116
- 2.0 18 c=_2 o'_ 1.3550 312.9116
- 2.0 18 c=_2 h_ 1.0900 361.6000
- 2.0 18 c=_2 p_ 1.7250 250.9988
- 2.0 18 c=_2 s_ 1.7750 254.9440
- 2.0 18 c=_2 sp_ 1.7450 240.9880
- 2.0 18 c=_2 s'_ 1.7450 255.7880
- 2.0 18 c=_2 f_ 1.3950 285.1320
- 2.0 18 c=_2 cl_ 1.7320 278.5132
- 2.0 18 c=_2 br_ 1.8800 253.7008
- 2.0 18 c=_2 i_ 2.0660 233.4432
- 2.0 18 c=_2 si_ 1.8350 241.0424
- 2.0 18 c=_3 np_ 1.4100 331.8740
- 2.0 18 c=_3 o_ 1.3680 355.1988
- 2.0 18 c=_3 op_ 1.3550 340.5116
- 2.0 18 c=_3 o'_ 1.3550 312.9116
- 2.0 18 c=_3 h_ 1.0900 361.6000
- 2.0 18 c=_3 p_ 1.7250 250.9988
- 2.0 18 c=_3 s_ 1.7750 254.9440
- 2.0 18 c=_3 sp_ 1.7450 240.9880
- 2.0 18 c=_3 s'_ 1.7450 255.7880
- 2.0 18 c=_3 f_ 1.3950 285.1320
- 2.0 18 c=_3 cl_ 1.7320 278.5132
- 2.0 18 c=_3 br_ 1.8800 253.7008
- 2.0 18 c=_3 i_ 2.0660 233.4432
- 2.0 18 c=_3 si_ 1.8350 241.0424
- 2.0 18 cr_ n=_ 1.2600 560.0000
- 2.0 18 cr_ n=_1 1.2600 560.0000
- 2.0 18 cr_ n=_2 1.2600 560.0000
- 2.0 18 cr_ n=_3 1.2600 560.0000
- 2.0 18 cr_ n_ 1.3200 388.0000
- 2.0 18 ct_ ct_ 1.2040 800.0000
- 2.0 18 ct_ nt_ 1.1580 880.0000
- 2.0 18 ct_ na_ 1.3820 286.8096
- 2.0 18 ct_ n_ 1.3550 289.4448
- 2.0 18 ct_ n=_ 1.3550 342.2448
- 2.0 18 ct_ n=_1 1.3550 342.2448
- 2.0 18 ct_ n=_2 1.3550 342.2448
- 2.0 18 ct_ n=_3 1.3550 342.2448
- 2.0 18 ct_ n+_ 1.3820 278.3768
- 2.0 18 ct_ o_ 1.3130 367.8164
- 2.0 18 ct_ s_ 1.7200 271.4328
- 2.0 18 ct_ op_ 1.3000 346.4680
- 2.0 18 ct_ o'_ 1.3000 318.8680
- 2.0 18 ct_ sp_ 1.6900 256.0344
- 2.0 18 ct_ s'_ 1.6900 270.8344
- 2.0 18 ct_ p_ 1.6700 273.4668
- 2.0 18 ct_ h_ 1.0530 316.9016
- 2.0 18 ct_ f_ 1.3400 278.3932
- 2.0 18 ct_ cl_ 1.6770 292.1952
- 2.0 18 ct_ br_ 1.8250 268.8528
- 2.0 18 ct_ i_ 2.0110 248.9268
- 2.0 18 ct_ si_ 1.7800 267.2964
- 2.0 18 na_ na_ 1.3940 220.8000
- 2.0 18 na_ n_ 1.3670 221.6968
- 2.0 18 na_ np_ 1.3670 274.4968
- 2.0 18 na_ n=_ 1.3670 274.4968
- 2.0 18 na_ n=_1 1.3670 274.4968
- 2.0 18 na_ n=_2 1.3670 274.4968
- 2.0 18 na_ n=_3 1.3670 274.4968
- 2.0 18 na_ n+_ 1.3940 211.1592
- 2.0 18 na_ o_ 1.3250 301.3500
- 2.0 18 na_ s_ 1.7320 206.9404
- 2.0 18 na_ op_ 1.3120 274.1760
- 2.0 18 na_ o'_ 1.3120 246.5760
- 2.0 18 na_ sp_ 1.7020 190.9752
- 2.0 18 na_ s'_ 1.7020 205.7752
- 2.0 18 na_ p_ 1.6820 210.5400
- 2.0 18 na_ h_ 1.0260 457.4592
- 2.0 18 na_ f_ 1.3520 200.9852
- 2.0 18 na_ cl_ 1.6890 226.4260
- 2.0 18 na_ br_ 1.8370 203.8340
- 2.0 18 na_ i_ 2.0230 184.0104
- 2.0 18 na_ si_ 1.7920 204.4236
- 2.0 18 n_ n_ 1.3400 220.0000
- 2.0 18 n_ np_ 1.3400 272.8000
- 2.0 18 n_ n=_ 1.3400 272.8000
- 2.0 18 n_ n=_1 1.3400 272.8000
- 2.0 18 n_ n=_2 1.3400 272.8000
- 2.0 18 n_ n=_3 1.3400 272.8000
- 2.0 18 n_ n+_ 1.3670 210.6360
- 2.0 18 n_ o_ 1.2980 301.2632
- 2.0 18 n_ s_ 1.7050 210.6208
- 2.0 18 n_ op_ 1.2850 267.1080
- 2.0 18 n_ o'_ 1.2850 239.5080
- 2.0 18 n_ sp_ 1.6750 193.4844
- 2.0 18 n_ s'_ 1.6750 208.2844
- 2.0 18 n_ p_ 1.6550 219.9524
- 2.0 18 n_ h_ 1.0260 483.4512
- 2.0 18 n_ f_ 1.3250 189.3856
- 2.0 18 n_ cl_ 1.6620 227.5604
- 2.0 18 n_ br_ 1.8100 206.3980
- 2.0 18 n_ i_ 1.9960 186.6972
- 2.0 18 n_ si_ 1.7650 216.8064
- 2.0 18 np_ np_ 1.3400 408.0000
- 2.0 18 np_ n=_ 1.3400 325.6000
- 2.0 18 np_ n=_1 1.3400 325.6000
- 2.0 18 np_ n=_2 1.3400 325.6000
- 2.0 18 np_ n=_3 1.3400 325.6000
- 2.0 18 np_ n+_ 1.3670 263.4360
- 2.0 18 np_ o_ 1.2980 354.0632
- 2.0 18 np_ o'_ 1.2850 292.3080
- 2.0 18 np_ op_ 1.2850 319.9080
- 2.0 18 np_ s_ 1.7050 263.4208
- 2.0 18 np_ s'_ 1.6750 261.0844
- 2.0 18 np_ sp_ 1.6750 246.2844
- 2.0 18 np_ p_ 1.6550 272.7524
- 2.0 18 np_ h_ 1.0260 483.4512
- 2.0 18 np_ f_ 1.3250 242.1856
- 2.0 18 np_ cl_ 1.6620 280.3604
- 2.0 18 np_ br_ 1.8100 259.1980
- 2.0 18 np_ i_ 1.9960 239.4972
- 2.0 18 np_ si_ 1.7650 269.6064
- 2.0 18 n=_ n=_ 1.2100 651.2000
- 2.0 18 n=_3 n=_3 1.2100 651.2000
- 2.0 18 n=_1 n=_3 1.2100 651.2000
- 2.0 18 n=_2 n=_2 1.2760 488.0000
- 2.0 18 n=_1 n=_2 1.3400 325.6000
- 2.0 18 n=_1 n=_1 1.3400 325.6000
- 2.0 18 n=_2 n=_3 1.3400 325.6000
- 2.0 18 n=_ n+_ 1.3670 263.4360
- 2.0 18 n=_ o_ 1.2980 354.0632
- 2.0 18 n=_1 n+_ 1.3670 263.4360
- 2.0 18 n=_1 o_ 1.2980 354.0632
- 2.0 18 n=_2 n+_ 1.3670 263.4360
- 2.0 18 n=_2 o_ 1.2980 354.0632
- 2.0 18 n=_3 n+_ 1.3670 263.4360
- 2.0 18 n=_3 o_ 1.2980 354.0632
- 2.0 18 n=_ o'_ 1.1600 575.8720
- 2.0 18 n=_1 o'_ 1.2850 292.3080
- 2.0 18 n=_2 o'_ 1.2225 434.0900
- 2.0 18 n=_3 o'_ 1.1600 575.8720
- 2.0 18 n=_ op_ 1.2850 319.9080
- 2.0 18 n=_1 op_ 1.2850 319.9080
- 2.0 18 n=_2 op_ 1.2850 319.9080
- 2.0 18 n=_3 op_ 1.2850 319.9080
- 2.0 18 np_ o-_ 1.2850 319.9080
- 2.0 18 n=_ o-_ 1.2850 319.9080
- 2.0 18 n=_1 o-_ 1.2850 319.9080
- 2.0 18 n=_2 o-_ 1.2850 319.9080
- 2.0 18 n=_3 o-_ 1.2850 319.9080
- 2.0 18 n=_ s_ 1.7050 263.4208
- 2.0 18 n=_1 s_ 1.7050 263.4208
- 2.0 18 n=_2 s_ 1.7050 263.4208
- 2.0 18 n=_3 s_ 1.7050 263.4208
- 2.0 18 n=_ sp_ 1.6750 246.2844
- 2.0 18 n=_1 sp_ 1.6750 246.2844
- 2.0 18 n=_2 sp_ 1.6750 246.2844
- 2.0 18 n=_3 sp_ 1.6750 246.2844
- 2.0 18 n=_ s'_ 1.5900 489.2400
- 2.0 18 n=_1 s'_ 1.6750 261.0844
- 2.0 18 n=_2 s'_ 1.6325 375.1624
- 2.0 18 n=_3 s'_ 1.5900 489.2400
- 2.0 18 n=_ p_ 1.6550 272.7524
- 2.0 18 n=_ h_ 1.0380 551.2061
- 2.0 18 n=_ f_ 1.3250 242.1856
- 2.0 18 n=_ cl_ 1.6620 280.3604
- 2.0 18 n=_ br_ 1.8100 259.1980
- 2.0 18 n=_ i_ 1.9960 239.4972
- 2.0 18 n=_ si_ 1.7650 269.6064
- 2.0 18 n=_1 p_ 1.6550 272.7524
- 2.0 18 n=_1 h_ 1.0380 551.2061
- 2.0 18 n=_1 f_ 1.3250 242.1856
- 2.0 18 n=_1 cl_ 1.6620 280.3604
- 2.0 18 n=_1 br_ 1.8100 259.1980
- 2.0 18 n=_1 i_ 1.9960 239.4972
- 2.0 18 n=_1 si_ 1.7650 269.6064
- 2.0 18 n=_2 p_ 1.6550 272.7524
- 2.0 18 n=_2 h_ 1.0380 551.2061
- 2.0 18 n=_2 f_ 1.3250 242.1856
- 2.0 18 n=_2 cl_ 1.6620 280.3604
- 2.0 18 n=_2 br_ 1.8100 259.1980
- 2.0 18 n=_2 i_ 1.9960 239.4972
- 2.0 18 n=_2 si_ 1.7650 269.6064
- 2.0 18 n=_3 p_ 1.6550 272.7524
- 2.0 18 n=_3 h_ 1.0380 551.2061
- 2.0 18 n=_3 f_ 1.3250 242.1856
- 2.0 18 n=_3 cl_ 1.6620 280.3604
- 2.0 18 n=_3 br_ 1.8100 259.1980
- 2.0 18 n=_3 i_ 1.9960 239.4972
- 2.0 18 n=_3 si_ 1.7650 269.6064
- 2.0 18 n+_ n+_ 1.3940 193.5604
- 2.0 18 n+_ o_ 1.3250 291.0020
- 2.0 18 n+_ s_ 1.7320 200.1168
- 2.0 18 n+_ op_ 1.3120 261.7060
- 2.0 18 n+_ o'_ 1.3120 234.1060
- 2.0 18 n+_ sp_ 1.7020 183.2952
- 2.0 18 n+_ s'_ 1.7020 198.0952
- 2.0 18 n+_ p_ 1.6820 209.1536
- 2.0 18 n+_ h_ 1.0650 461.1848
- 2.0 18 n+_ f_ 1.3520 178.0372
- 2.0 18 n+_ cl_ 1.6890 217.7248
- 2.0 18 n+_ br_ 1.8370 196.5940
- 2.0 18 n+_ i_ 2.0230 177.2764
- 2.0 18 n+_ si_ 1.7920 206.9412
- 2.0 18 nz_ nz_ 1.0976 1632.4955
- 2.0 18 nt_ nt_ 1.0976 1632.4955
- 2.0 18 o_ o_ 1.2080 833.6868
- 2.0 18 o_ s_ 1.6930 288.0848
- 2.0 18 o_ op_ 1.2430 350.7720
- 2.0 18 o_ o'_ 1.2430 323.1720
- 2.0 18 o_ sp_ 1.6330 271.9584
- 2.0 18 o_ s'_ 1.6330 286.7584
- 2.0 18 o_ p_ 1.6100 245.2000
- 2.0 18 o_ si_ 1.6650 392.8000
- 2.0 18 o_ h_ 0.9600 493.8480
- 2.0 18 o_ f_ 1.4180 224.0000
- 2.0 18 o_ cl_ 1.6500 307.0632
- 2.0 18 o_ br_ 1.7980 284.7988
- 2.0 18 o_ i_ 1.9840 264.9868
- 2.0 18 o'_ o'_ 1.1100 484.8000
- 2.0 18 o'_ op_ 1.2300 272.4000
- 2.0 18 o'_ s_ 1.5900 360.4188
- 2.0 18 o'_ sp_ 1.5600 341.2736
- 2.0 18 o'_ s'_ 1.5400 421.5188
- 2.0 18 o'_ p_ 1.4800 524.0000
- 2.0 18 o'_ h_ 0.9830 458.4610
- 2.0 18 o'_ f_ 1.2700 204.0505
- 2.0 18 o'_ cl_ 1.6070 251.7939
- 2.0 18 o'_ br_ 1.7550 233.2954
- 2.0 18 o'_ i_ 1.9410 213.2317
- 2.0 18 o'_ si_ 1.6500 454.7464
- 2.0 18 op_ op_ 1.2300 300.0000
- 2.0 18 op_ s_ 1.6800 266.7748
- 2.0 18 op_ sp_ 1.6500 247.8440
- 2.0 18 op_ s'_ 1.6200 262.9744
- 2.0 18 op_ p_ 1.6300 286.0904
- 2.0 18 op_ h_ 0.9830 486.0610
- 2.0 18 op_ f_ 1.2700 231.6505
- 2.0 18 op_ cl_ 1.6070 279.3939
- 2.0 18 op_ br_ 1.7550 260.8954
- 2.0 18 op_ i_ 1.9410 240.8317
- 2.0 18 op_ si 1.5870 292.2400
- 2.0 18 o-_ p_ 1.4800 428.0000
- 2.0 18 s_ s_ 2.0547 180.0000
- 2.0 18 s_ sp_ 2.0400 175.1260
- 2.0 18 s_ s'_ 2.0400 189.9260
- 2.0 18 s_ p_ 2.0200 186.8792
- 2.0 18 s_ h_ 1.3300 274.1288
- 2.0 18 s_ f_ 1.6900 204.8184
- 2.0 18 s_ cl_ 2.0270 212.0812
- 2.0 18 s_ br_ 2.1750 187.8836
- 2.0 18 s_ i_ 2.3610 167.7624
- 2.0 18 s_ si_ 2.1300 177.2928
- 2.0 18 s'_ s'_ 1.9700 320.0000
- 2.0 18 s'_ p_ 1.9700 255.2524
- 2.0 18 s'_ h_ 1.3730 316.8138
- 2.0 18 s'_ f_ 1.6600 195.3021
- 2.0 18 s'_ cl_ 1.9970 211.1368
- 2.0 18 s'_ br_ 2.1450 187.6017
- 2.0 18 s'_ i_ 2.3310 167.6272
- 2.0 18 s'_ si_ 2.0800 247.5744
- 2.0 18 s-_ p_ 1.9800 210.9800
- 2.0 18 sp_ sp_ 2.0100 160.0000
- 2.0 18 sp_ s'_ 1.9900 240.0000
- 2.0 18 sp_ p_ 1.9900 175.1796
- 2.0 18 sp_ h_ 1.3730 236.5449
- 2.0 18 sp_ f_ 1.6600 180.5021
- 2.0 18 sp_ cl_ 1.9970 196.3368
- 2.0 18 sp_ br_ 2.1450 172.8017
- 2.0 18 sp_ i_ 2.3310 152.8272
- 2.0 18 sp_ si_ 2.1000 167.4260
- 2.0 18 p_ p_ 1.9700 176.0000
- 2.0 18 p_ h_ 1.4300 224.0000
- 2.0 18 p_ f_ 1.5400 230.3664
- 2.0 18 p_ cl_ 2.0430 208.8228
- 2.0 18 p_ br_ 2.1800 183.1472
- 2.0 18 p_ i_ 2.3110 162.7080
- 2.0 18 p_ si_ 1.9170 168.2072
- 2.0 18 h_ h_ 0.7461 398.7301
- 2.0 18 h_ f_ 1.0230 520.7304
- 2.0 18 h_ cl_ 1.3600 345.9024
- 2.0 18 h_ br_ 1.5080 314.1728
- 2.0 18 h_ i_ 1.6940 292.0432
- 2.0 18 h_ si_ 1.4630 288.3168
- 2.0 18 d_ d_ 0.7416 398.2392
- 2.0 18 f_ f_ 1.4170 259.0683
- 2.0 18 f_ cl_ 1.6470 207.1180
- 2.0 18 f_ br_ 1.7950 193.5000
- 2.0 18 f_ i_ 1.9810 174.1664
- 2.0 18 f_ si_ 1.5870 297.3400
- 2.0 18 cl_ cl_ 1.9880 236.5339
- 2.0 18 cl_ br_ 2.1320 209.1876
- 2.0 18 cl_ i_ 2.3180 189.3396
- 2.0 18 cl_ si_ 2.0870 207.9748
- 2.0 18 br_ br_ 2.2900 175.6329
- 2.0 18 br_ i_ 2.4660 165.6156
- 2.0 18 br_ si_ 2.2350 180.2320
- 2.0 18 i_ i_ 2.6620 123.2110
- 2.0 18 i_ si_ 2.4210 158.9664
- 2.0 18 si_ si_ 2.4200 144.0000
-
-
-#quadratic_angle cvff_auto
-
-> E = K2 * (Theta - Theta0)^2
-
-!Ver Ref I J K Theta0 K2
-!---- --- ---- ---- ---- -------- -------
- 2.0 18 c3m_ c3m_ c3m_ 60.0000 46.0000
- 2.0 18 c3m_ c3m_ *7 109.5000 46.0000
- 2.0 18 c4m_ c3m_ *7 109.5000 46.0000
- 2.0 18 c_ c3m_ *7 109.5000 46.0000
- 2.0 18 n_ c3m_ *6 109.5000 50.0000
- 2.0 18 n3m_ c3m_ *6 109.5000 50.0000
- 2.0 18 n4m_ c3m_ *6 109.5000 50.0000
- 2.0 18 n3m_ c3m_ c3m_ 60.0000 50.0000
- 2.0 18 n3m_ c3m_ n3m_ 60.0000 50.0000
- 2.0 18 n_ c3m_ c_ 112.0000 50.0000
- 2.0 18 n_ c3m_ c3m_ 112.0000 50.0000
- 2.0 18 n_ c3m_ c4m_ 112.0000 50.0000
- 2.0 18 o_ c3m_ *5 109.5000 70.0000
- 2.0 18 o'_ c3m_ *5 109.5000 70.0000
- 2.0 18 o3e_ c3m_ *5 109.5000 70.0000
- 2.0 18 o3e_ c3m_ c3m_ 60.0000 70.0000
- 2.0 18 o4e_ c3m_ *5 109.5000 70.0000
- 2.0 18 s_ c3m_ *4 109.5000 62.0000
- 2.0 18 s'_ c3m_ *4 109.5000 62.0000
- 2.0 18 s3e_ c3m_ *4 109.5000 62.0000
- 2.0 18 s3e_ c3m_ c3m_ 60.0000 62.0000
- 2.0 18 s3e_ c3m_ s3e_ 60.0000 62.0000
- 2.0 18 s4e_ c3m_ *4 109.5000 62.0000
- 2.0 18 h_ c3m_ *2 109.5000 44.0000
- 2.0 18 f_ c3m_ *3 107.8000 95.0000
- 2.0 18 f_ c3m_ h_ 107.1000 62.0000
- 2.0 18 si_ c3m_ *1 112.3000 34.6000
- 2.0 18 * c3m_ * 109.5000 60.0000
- 2.0 18 c4m_ c4m_ c4m_ 95.0000 46.0000
- 2.0 18 c4m_ c4m_ n4m_ 88.3400 50.0000
- 2.0 18 c4m_ c4m_ o4e_ 91.8400 70.0000
- 2.0 18 c4m_ c4m_ s4e_ 94.5900 62.0000
- 2.0 18 c3m_ c4m_ *7 109.5000 46.0000
- 2.0 18 c4m_ c4m_ *7 109.5000 46.0000
- 2.0 18 c4m_ c4m_ o_ 121.0000 46.0000
- 2.0 18 c_ c4m_ *7 109.5000 46.0000
- 2.0 18 n_ c4m_ *6 109.5000 50.0000
- 2.0 18 n3m_ c4m_ *6 109.5000 50.0000
- 2.0 18 n4m_ c4m_ *6 109.5000 50.0000
- 2.0 18 n4m_ c4m_ n4m_ 88.4000 50.0000
- 2.0 18 n4m_ c4m_ o4m_ 90.0000 70.0000
- 2.0 18 n4m_ c4m_ s4m_ 89.0000 62.0000
- 2.0 18 n_ c4m_ c_ 112.0000 50.0000
- 2.0 18 n_ c4m_ c3m_ 112.0000 50.0000
- 2.0 18 n_ c4m_ c4m_ 112.0000 50.0000
- 2.0 18 o_ c4m_ *5 109.5000 70.0000
- 2.0 18 o'_ c4m_ *5 109.5000 70.0000
- 2.0 18 o3e_ c4m_ *5 109.5000 70.0000
- 2.0 18 o4e_ c4m_ *5 109.5000 70.0000
- 2.0 18 o4e_ c4m_ o4e_ 90.0000 70.0000
- 2.0 18 o4e_ c4m_ s4e_ 89.0000 70.0000
- 2.0 18 s_ c4m_ *4 109.5000 62.0000
- 2.0 18 s'_ c4m_ *4 109.5000 62.0000
- 2.0 18 s3e_ c4m_ *4 109.5000 62.0000
- 2.0 18 s4e_ c4m_ s4e_ 91.0000 62.0000
- 2.0 18 s4e_ c4m_ *4 109.5000 62.0000
- 2.0 18 h_ c4m_ *2 109.5000 44.0000
- 2.0 18 f_ c4m_ *3 107.8000 95.0000
- 2.0 18 f_ c4m_ h_ 107.1000 62.0000
- 2.0 18 si_ c4m_ *1 112.3000 34.6000
- 2.0 18 * c4m_ * 109.5000 60.0000
- 2.0 18 c3m_ c_ *7 109.5000 46.0000
- 2.0 18 c4m_ c_ *7 109.5000 46.0000
- 2.0 18 n3m_ c_ *6 109.5000 50.0000
- 2.0 18 n4m_ c_ *6 109.5000 50.0000
- 2.0 18 n3m_ c_ c_ 114.0000 50.0000
- 2.0 18 n4m_ c_ c_ 114.0000 50.0000
- 2.0 18 n_ c_ c3m_ 114.0000 50.0000
- 2.0 18 n_ c_ c4m_ 114.0000 50.0000
- 2.0 18 s3m_ c_ *4 109.5000 62.0000
- 2.0 18 s4m_ c_ *4 109.5000 62.0000
- 2.0 18 c3m_ c'_ *9 120.0000 40.0000
- 2.0 18 c4m_ c'_ *9 120.0000 40.0000
- 2.0 18 n3m_ c'_ *8 120.0000 53.5000
- 2.0 18 n4m_ c'_ *8 120.0000 53.5000
- 2.0 18 s3e_ c'_ *5 120.0000 40.0000
- 2.0 18 s4e_ c'_ *5 120.0000 40.0000
- 2.0 18 n3m_ c'_ c_ 114.0000 82.0000
- 2.0 18 n4m_ c'_ c_ 114.0000 82.0000
- 2.0 18 o'_ c'_ n3m_ 125.0000 145.0000
- 2.0 18 o'_ c'_ n4m_ 123.0000 145.0000
- 2.0 18 c3m_ cp_ *7 120.0000 80.0000
- 2.0 18 c4m_ cp_ *7 120.0000 80.0000
- 2.0 18 n3m_ cp_ *6 120.0000 102.0000
- 2.0 18 n4m_ cp_ *6 120.0000 102.0000
- 2.0 18 s3e_ cp_ *4 120.0000 89.0000
- 2.0 18 s4e_ cp_ *4 120.0000 89.0000
- 2.0 18 c3m_ c=_ *7 120.0000 36.2000
- 2.0 18 c4m_ c=_ *7 120.0000 36.2000
- 2.0 18 n3m_ c=_ *6 120.0000 90.0000
- 2.0 18 n4m_ c=_ *6 120.0000 90.0000
- 2.0 18 s3e_ c=_ *4 120.0000 40.0000
- 2.0 18 s4e_ c=_ *4 120.0000 40.0000
- 2.0 18 c3m_ na_ *9 109.0000 80.0000
- 2.0 18 c4m_ na_ *9 109.0000 80.0000
- 2.0 18 n3m_ na_ *8 109.0000 80.0000
- 2.0 18 n4m_ na_ *8 109.0000 80.0000
- 2.0 18 s3e_ na_ *5 109.0000 80.0000
- 2.0 18 s4e_ na_ *5 109.0000 80.0000
- 2.0 18 c_ n3m_ *9 114.0000 80.0000
- 2.0 18 c_ n3m_ c3m_ 113.0000 80.0000
- 2.0 18 c3m_ n3m_ c3m_ 60.0000 80.0000
- 2.0 18 n_ n3m_ *8 109.0000 80.0000
- 2.0 18 n3m_ n3m_ *8 109.0000 80.0000
- 2.0 18 n4m_ n3m_ *8 109.0000 80.0000
- 2.0 18 o_ n3m_ *7 109.0000 80.0000
- 2.0 18 o'_ n3m_ *6 114.0000 80.0000
- 2.0 18 s_ n3m_ *5 109.0000 80.0000
- 2.0 18 s3e_ n3m_ *5 109.0000 80.0000
- 2.0 18 s4e_ n3m_ *5 109.0000 80.0000
- 2.0 18 s'_ n3m_ *4 114.0000 80.0000
- 2.0 18 h_ n3m_ *3 110.0000 41.6000
- 2.0 18 h_ n3m_ c3m_ 110.0000 41.6000
- 2.0 18 f_ n3m_ *2 109.0000 80.0000
- 2.0 18 si_ n3m_ *1 109.0000 41.6000
- 2.0 18 * n3m_ * 109.0000 80.0000
- 2.0 18 c_ n4m_ *9 110.0000 80.0000
- 2.0 18 c4m_ n4m_ c4m_ 91.3800 80.0000
- 2.0 18 n_ n4m_ *8 109.0000 80.0000
- 2.0 18 n3m_ n4m_ *8 109.0000 80.0000
- 2.0 18 n4m_ n4m_ *8 109.0000 80.0000
- 2.0 18 o_ n4m_ *7 109.0000 80.0000
- 2.0 18 o'_ n4m_ *6 114.0000 80.0000
- 2.0 18 s_ n4m_ *5 109.0000 80.0000
- 2.0 18 s3e_ n4m_ *5 109.0000 80.0000
- 2.0 18 s4e_ n4m_ *5 109.0000 80.0000
- 2.0 18 s'_ n4m_ *4 114.0000 80.0000
- 2.0 18 h_ n4m_ *3 110.0000 41.6000
- 2.0 18 h_ n4m_ c4m_ 110.0000 41.6000
- 2.0 18 f_ n4m_ *2 109.0000 80.0000
- 2.0 18 si_ n4m_ *1 109.0000 41.6000
- 2.0 18 * n4m_ * 109.0000 80.0000
- 2.0 18 c3m_ n_ *9 120.0000 50.0000
- 2.0 18 c4m_ n_ *9 120.0000 50.0000
- 2.0 18 s3e_ n_ *5 120.0000 50.0000
- 2.0 18 s4e_ n_ *5 120.0000 50.0000
- 2.0 18 c3m_ np_ *7 120.0000 75.0000
- 2.0 18 c4m_ np_ *7 120.0000 75.0000
- 2.0 18 s3e_ np_ *4 120.0000 75.0000
- 2.0 18 s4e_ np_ *4 120.0000 75.0000
- 2.0 18 c3m_ o_ *7 109.5000 60.0000
- 2.0 18 c4m_ o_ *7 109.5000 60.0000
- 2.0 18 c3m_ o3e_ c3m_ 58.9580 60.0000
- 2.0 18 c4m_ o4e_ c4m_ 91.7370 60.0000
- 2.0 18 n3m_ o_ *6 120.0000 72.0000
- 2.0 18 n4m_ o_ *6 120.0010 72.0000
- 2.0 18 s3e_ o_ *4 109.5000 60.0000
- 2.0 18 s4e_ o_ *4 109.5000 60.0000
- 2.0 18 * op_ * 108.0000 75.0000
- 2.0 18 si_ op_ *1 106.0000 27.5000
- 2.0 18 c3m_ s_ *7 99.0000 58.0000
- 2.0 18 c4m_ s_ *7 99.0000 58.0000
- 2.0 18 n3m_ s_ *6 113.1000 42.3000
- 2.0 18 n4m_ s_ *6 113.1000 42.3000
- 2.0 18 s3e_ s_ *4 103.5000 75.0000
- 2.0 18 s4e_ s_ *4 103.5000 75.0000
- 2.0 18 c3m_ s3e_ c3m_ 44.5000 58.0000
- 2.0 18 c3m_ s3e_ *7 99.0000 58.0000
- 2.0 18 c4m_ s3e_ *7 99.0000 58.0000
- 2.0 18 c_ s3e_ *7 99.0000 58.0000
- 2.0 18 n_ s3e_ *6 113.1000 42.3000
- 2.0 18 n3m_ s3e_ *6 113.1000 42.3000
- 2.0 18 n4m_ s3e_ *6 113.1000 42.3000
- 2.0 18 o_ s3e_ *5 113.1000 42.3000
- 2.0 18 o'_ s3e_ *5 113.1000 42.3000
- 2.0 18 s3e_ s3e_ *4 103.5000 75.0000
- 2.0 18 s4e_ s3e_ *4 103.5000 75.0000
- 2.0 18 s'_ s3e_ *4 109.5000 75.0000
- 2.0 18 s_ s3e_ *4 109.5000 75.0000
- 2.0 18 h_ s3e_ *2 112.0000 31.8000
- 2.0 18 f_ s3e_ *3 109.5000 75.0000
- 2.0 18 si_ s3e_ *1 109.5000 48.0000
- 2.0 18 * s3e_ * 109.5000 75.0000
- 2.0 18 c4m_ s4e_ c4m_ 85.9200 58.0000
- 2.0 18 c3m_ s4e_ *7 99.0000 58.0000
- 2.0 18 c4m_ s4e_ *7 99.0000 58.0000
- 2.0 18 c_ s4e_ *7 99.0000 58.0000
- 2.0 18 n_ s4e_ *6 113.1000 42.3000
- 2.0 18 n3m_ s4e_ *6 113.1000 42.3000
- 2.0 18 n4m_ s4e_ *6 113.1000 42.3000
- 2.0 18 o_ s4e_ *5 113.1000 42.3000
- 2.0 18 o'_ s4e_ *5 113.1000 42.3000
- 2.0 18 s3e_ s4e_ *4 103.5000 75.0000
- 2.0 18 s4e_ s4e_ *4 103.5000 75.0000
- 2.0 18 s'_ s4e_ *4 109.5000 75.0000
- 2.0 18 s_ s4e_ *4 109.5000 75.0000
- 2.0 18 h_ s4e_ *2 112.0000 31.8000
- 2.0 18 f_ s4e_ *3 109.5000 75.0000
- 2.0 18 si_ s4e_ *1 109.5000 48.0000
- 2.0 18 * s4e_ * 109.5000 75.0000
- 2.0 18 c3m_ sp_ *7 92.5670 126.5060
- 2.0 18 c4m_ sp_ *7 92.5670 126.5060
- 2.0 18 c3m_ p_ *9 109.5000 45.0000
- 2.0 18 c4m_ p_ *9 109.5000 45.0000
- 2.0 18 c3m_ si_ *7 113.5000 44.4000
- 2.0 18 c4m_ si_ *7 113.5000 44.4000
- 2.0 18 c_ c_ *7 109.5000 46.0000
- 2.0 18 n_ c_ *6 109.5000 50.0000
- 2.0 18 n_ c_ c_ 114.0000 50.0000
- 2.0 18 o_ c_ *5 109.5000 70.0000
- 2.0 18 s_ c_ *4 109.5000 62.0000
- 2.0 18 s'_ c_ *4 109.5000 62.0000
- 2.0 18 c_ c_ o_ 110.5000 46.0000
- 2.0 18 c_ c_ s_ 115.0000 46.0000
- 2.0 18 h_ c_ *2 109.5000 44.0000
- 2.0 18 f_ c_ *3 107.8000 95.0000
- 2.0 18 f_ c_ h_ 107.1000 62.0000
- 2.0 18 si_ c_ *1 112.3000 34.6000
- 2.0 18 * c_ * 109.5000 60.0000
- 2.0 18 c_ c'_ c_ 115.0000 40.0000
- 2.0 18 c_ c'_ *9 120.0000 40.0000
- 2.0 18 n_ c'_ *8 120.0000 53.5000
- 2.0 18 o_ c'_ *7 110.0000 122.0000
- 2.0 18 o'_ c'_ *6 120.0000 68.0000
- 2.0 18 s_ c'_ *5 120.0000 40.0000
- 2.0 18 s'_ c'_ *4 123.0000 80.0000
- 2.0 18 h_ c'_ *2 110.0000 55.0000
- 2.0 18 n_ c'_ n_ 120.0000 102.0000
- 2.0 18 n_ c'_ c_ 114.0000 82.0000
- 2.0 18 o'_ c'_ o_ 123.0000 145.0000
- 2.0 18 o'_ c'_ h_ 120.0000 55.0000
- 2.0 18 o'_ c'_ n_ 123.0000 145.0000
- 2.0 18 h_ c'_ h_ 117.0200 26.3900
- 2.0 18 f_ c'_ *3 120.0000 99.0000
- 2.0 18 si_ c'_ *1 120.0000 34.6000
- 2.0 18 * c'_ * 120.0000 65.0000
- 2.0 18 c_ cp_ *7 120.0000 80.0000
- 2.0 18 n_ cp_ *6 120.0000 102.0000
- 2.0 18 o_ cp_ *5 120.0000 60.0000
- 2.0 18 o'_ cp_ *5 120.0000 60.0000
- 2.0 18 s_ cp_ *4 120.0000 89.0000
- 2.0 18 s_ cp_ c_ 114.0000 89.0000
- 2.0 18 s'_ cp_ *4 120.0000 60.0000
- 2.0 18 h_ cp_ *2 120.0000 37.0000
- 2.0 18 f_ cp_ *3 120.0000 99.0000
- 2.0 18 si_ cp_ *1 120.0000 34.6000
- 2.0 18 * cp_ * 120.0000 65.0000
- 2.0 18 c_ c=_ *7 120.0000 36.2000
- 2.0 18 n_ c=_ *6 120.0000 90.0000
- 2.0 18 o_ c=_ *5 120.0000 68.0000
- 2.0 18 o'_ c=_ *5 120.0000 68.0000
- 2.0 18 s'_ c=_ *4 120.0000 40.0000
- 2.0 18 s_ c=_ *4 120.0000 40.0000
- 2.0 18 h_ c=_ *2 120.0000 37.5000
- 2.0 18 f_ c=_ *3 120.0000 96.0000
- 2.0 18 si_ c=_ *1 120.0000 34.6000
- 2.0 18 * c=_ * 120.0000 60.0000
- 2.0 18 * ct_ * 180.0000 200.0000
- 2.0 18 c_ na_ *9 109.0000 80.0000
- 2.0 18 n_ na_ *8 109.0000 80.0000
- 2.0 18 o_ na_ *7 109.0000 80.0000
- 2.0 18 o'_ na_ *6 114.0000 80.0000
- 2.0 18 s_ na_ *5 109.0000 80.0000
- 2.0 18 s'_ na_ *4 114.0000 80.0000
- 2.0 18 f_ na_ *2 109.0000 80.0000
- 2.0 18 h_ na_ *3 110.0000 41.6000
- 2.0 18 si_ na_ *1 109.0000 41.6000
- 2.0 18 * na_ * 109.0000 80.0000
- 2.0 18 c_ n_ *9 120.0000 50.0000
- 2.0 18 n_ n_ *8 120.0000 50.0000
- 2.0 18 o_ n_ *7 120.0000 50.0000
- 2.0 18 o'_ n_ *6 120.0000 80.0000
- 2.0 18 s_ n_ *5 120.0000 50.0000
- 2.0 18 s'_ n_ *4 120.0000 70.0000
- 2.0 18 f_ n_ *2 120.0000 50.0000
- 2.0 18 h_ n_ *3 122.0000 35.0000
- 2.0 18 si_ n_ *1 120.0000 35.0000
- 2.0 18 * n_ * 120.0000 50.0000
- 2.0 18 c_ np_ *7 120.0000 75.0000
- 2.0 18 n_ np_ *6 120.0000 75.0000
- 2.0 18 o_ np_ *5 120.0000 75.0000
- 2.0 18 o'_ np_ *5 120.0000 75.0000
- 2.0 18 s_ np_ *4 120.0000 75.0000
- 2.0 18 s'_ np_ *4 120.0000 75.0000
- 2.0 18 f_ np_ *2 120.0000 75.0000
- 2.0 18 h_ np_ *3 120.0000 27.5000
- 2.0 18 si_ np_ *1 120.0000 27.5000
- 2.0 18 * np_ * 120.0000 75.0000
- 2.0 18 * nt_ * 180.0 50.0
- 2.0 18 c_ o_ *7 109.5000 60.0000
- 2.0 18 n_ o_ *6 120.0000 72.0000
- 2.0 18 o_ o_ *5 109.5000 60.0000
- 2.0 18 o'_ o_ *5 109.5000 60.0000
- 2.0 18 s_ o_ *4 109.5000 60.0000
- 2.0 18 s'_ o_ *4 109.5000 60.0000
- 2.0 18 h_ o_ *2 109.0000 58.5000
- 2.0 18 h_ o*_ h_ 104.5000 50.0000
- 2.0 18 f_ o_ *3 109.5000 60.0000
- 2.0 18 si_ o_ *1 124.1000 56.4000
- 2.0 18 si_ o_ si 149.8000 31.1000
- 2.0 18 * o_ * 109.5000 60.0000
- 2.0 18 c_ s_ *7 102.0000 58.0000
- 2.0 18 n_ s_ *6 113.1000 42.3000
- 2.0 18 o_ s_ *5 113.1000 42.3000
- 2.0 18 o'_ s_ *5 113.1000 42.3000
- 2.0 18 s_ s_ *4 103.5000 75.0000
- 2.0 18 s'_ s_ *4 109.5000 75.0000
- 2.0 18 h_ s_ *2 112.0000 31.8000
- 2.0 18 f_ s_ *3 109.5000 75.0000
- 2.0 18 si_ s_ *1 109.5000 48.0000
- 2.0 18 * s_ * 109.5000 50.0000
- 2.0 18 c_ sp_ *7 92.5670 126.5060
- 2.0 18 n_ sp_ *6 92.5670 126.5060
- 2.0 18 o_ sp_ *5 92.5670 126.5060
- 2.0 18 o'_ sp_ *5 92.5670 126.5060
- 2.0 18 s_ sp_ *4 92.5670 126.5060
- 2.0 18 s'_ sp_ *4 92.5670 126.5060
- 2.0 18 h_ sp_ *2 96.0000 48.0000
- 2.0 18 f_ sp_ *3 92.5670 126.5060
- 2.0 18 si_ sp_ *1 96.0000 48.0000
- 2.0 18 * sp_ * 92.5670 120.0000
- 2.0 18 c_ p_ *9 109.5000 45.0000
- 2.0 18 n_ p_ *8 109.5000 45.0000
- 2.0 18 o_ p_ *7 109.5000 45.0000
- 2.0 18 o'_ p_ *6 120.0000 110.0000
- 2.0 18 s_ p_ *5 109.5000 45.0000
- 2.0 18 s'_ p_ *4 120.0000 100.0000
- 2.0 18 h_ p_ *2 109.5000 45.0000
- 2.0 18 f_ p_ *3 109.5000 45.0000
- 2.0 18 si_ p_ *1 109.5000 30.0000
- 2.0 18 * p_ * 109.5000 45.0000
- 2.0 18 c_ si_ *7 113.5000 44.4000
- 2.0 18 n_ si_ *6 113.5000 44.4000
- 2.0 18 o_ si_ *5 113.1000 42.3000
- 2.0 18 s_ si_ *4 113.1000 42.3000
- 2.0 18 h_ si_ *2 112.0000 31.8000
- 2.0 18 f_ si_ *3 117.3000 44.1000
- 2.0 18 si_ si_ *1 113.4000 33.3000
- 2.0 18 * si_ * 113.5000 44.4000
-
-
-
-
-#torsion_1 cvff_auto
-
-> E = Kphi * [ 1 + cos(n*Phi - Phi0) ]
-
-!Ver Ref I J K L Kphi n Phi0
-!---- --- ---- ---- ---- ---- ------- ------ -------
- 2.0 18 * c_ n3n_ * 0.0500 3 0.
- 2.0 18 * c'_ n3n_ * 0.7000 2 180.
- 2.0 18 * cp_ n3n_ * 0.5000 2 180.
- 2.0 18 * c=_ n3n_ * 0.5000 2 180.
- 2.0 18 * c=_1 n3n_ * 0.7000 2 180.
- 2.0 18 * c=_2 n3n_ * 0.7000 2 180.
- 2.0 18 * c=_3 n3n_ * 0.7000 2 180.
- 2.0 18 * ct_ n3n_ * 0.0000 0 0.
- 2.0 18 * na_ n3n_ * 0.0000 0 0.
- 2.0 18 * n_ n3n_ * 0.0500 2 180.
- 2.0 18 * n3n_ n3n_ * 0.0500 2 180.
- 2.0 18 * np_ n3n_ * 0.0500 2 180.
- 2.0 18 * n=_ n3n_ * 0.0500 2 180.
- 2.0 18 * n=_1 n3n_ * 0.0500 2 180.
- 2.0 18 * n=_2 n3n_ * 0.0500 2 180.
- 2.0 18 * n=_3 n3n_ * 0.0500 2 180.
- 2.0 18 * o_ n3n_ * 0.3000 3 0.
- 2.0 18 * s_ n3n_ * 0.3000 2 0.
- 2.0 18 * si_ n3n_ * 0.0500 3 0.
- 2.0 18 * c_ c_ * 0.1580 3 0.
- 2.0 18 * c_ c'_ * 0.0000 0 0.
- 2.0 18 * c_ cp_ * 0.0000 0 0.
- 2.0 18 * c_ c=_ * 0.2110 3 0.
- 2.0 18 * c_ c=_1 * 0.2110 3 0.
- 2.0 18 * c_ c=_2 * 0.2110 3 0.
- 2.0 18 * c_ c=_3 * 0.2110 3 0.
- 2.0 18 * c_ ct_ * 0.0000 0 0.
- 2.0 18 * c_ na_ * 0.0500 3 0.
- 2.0 18 * c_ n_ * 0.0000 0 0.
- 2.0 18 * c_ np_ * 0.0000 0 0.
- 2.0 18 * c_ n=_ * 0.0000 0 0.
- 2.0 18 * c_ n=_1 * 0.0000 0 0.
- 2.0 18 * c_ n=_2 * 0.0000 0 0.
- 2.0 18 * c_ n=_3 * 0.0000 0 0.
- 2.0 18 * c_ o_ * 0.1300 3 0.
- 2.0 18 * c_ s_ * 0.1367 3 0.
- 2.0 18 * c_ p_ * 0.0000 0 0.
- 2.0 18 * c_ si_ * 0.1111 3 0.
- 2.0 18 * c'_ c'_ * 0.4500 2 180.
- 2.0 18 * c'_ cp_ * 2.5000 2 180.
- 2.0 18 * c'_ c=_ * 0.4500 2 180.
- 2.0 18 * c'_ c=_1 * 0.4500 2 180.
- 2.0 18 * c'_ c=_2 * 0.4500 2 180.
- 2.0 18 * c'_ c=_3 * 0.4500 2 180.
- 2.0 18 * c'_ ct_ * 0.0000 0 0.
- 2.0 18 * c'_ n_ * 3.2000 2 180.
- 2.0 18 * c'_ n_ h_ 1.2000 2 180.
- 2.0 18 * c'_ n=_ * 0.9000 2 180.
- 2.0 18 * c'_ n=_1 * 0.9000 2 180.
- 2.0 18 * c'_ n=_2 * 0.9000 2 180.
- 2.0 18 * c'_ n=_3 * 0.9000 2 180.
- 2.0 18 * c'_ np_ * 5.0000 2 180.
- 2.0 18 * c'_ np_ h 1.0000 2 180.
- 2.0 18 * c'_ o_ * 2.2500 2 180.
- 2.0 18 * c'_ op_ * 2.2500 2 180.
- 2.0 18 * c'_ s_ * 1.5000 2 180.
- 2.0 18 * c'_ sp_ * 1.5000 2 180.
- 2.0 18 * c'_ si_ * 0.0000 0 0.
- 2.0 18 * cp_ cp_ * 3.0000 2 180.
- 2.0 18 * cp_ c=_ * 0.5000 2 180.
- 2.0 18 * cp_ c=_1 * 0.5000 2 180.
- 2.0 18 * cp_ c=_2 * 0.5000 2 180.
- 2.0 18 * cp_ c=_3 * 0.5000 2 180.
- 2.0 18 * cp_ ct_ * 0.0000 0 0.
- 2.0 18 * cp_ na_ * 2.2500 2 180.
- 2.0 18 * cp_ n_ * 2.2500 2 180.
- 2.0 18 * cp_ np_ * 2.0000 2 180.
- 2.0 18 * cp_ np_ h_ 1.0000 2 180.
- 2.0 18 * cp_ n=_ * 1.2500 2 180.
- 2.0 18 * cp_ n=_1 * 1.2500 2 180.
- 2.0 18 * cp_ n=_2 * 1.2500 2 180.
- 2.0 18 * cp_ n=_3 * 1.2500 2 180.
- 2.0 18 * cp_ o_ * 1.8000 2 180.
- 2.0 18 * cp_ o_ h_ 0.7500 2 180.
- 2.0 18 * cp_ op_ * 6.0000 2 180.
- 2.0 18 * cp_ s_ * 1.5000 2 180.
- 2.0 18 * cp_ sp_ * 6.0000 2 180.
- 2.0 18 * cp_ si_ * 0.1667 3 0.
- 2.0 18 * cp_ p_ * 0.2500 3 0.
- 2.0 18 * c=_ c=_ * 4.0750 2 180.
- 2.0 18 * c=_3 c=_3 * 4.0750 2 180.
- 2.0 18 * c=_1 c=_3 * 4.0750 2 180.
- 2.0 18 * c=_2 c=_2 * 3.0000 2 180.
- 2.0 18 * c=_1 c=_1 * 0.6250 2 180.
- 2.0 18 * c=_1 c=_2 * 0.6250 2 180.
- 2.0 18 * c=_2 c=_3 * 0.6250 2 180.
- 2.0 18 * c=_ ct_ * 0.0000 0 0.
- 2.0 18 * c=_ na_ * 0.0000 0 0.
- 2.0 18 * c=_ n_ * 1.2500 2 180.
- 2.0 18 * c=_ np_ * 1.5000 2 180.
- 2.0 18 * c=_ np_ h_ 0.7500 2 180.
- 2.0 18 * c=_1 ct_ * 0.0000 0 0.
- 2.0 18 * c=_1 na_ * 0.0000 0 0.
- 2.0 18 * c=_1 n_ * 1.2500 2 180.
- 2.0 18 * c=_1 np_ * 1.5000 2 180.
- 2.0 18 * c=_1 np_ h_ 0.7500 2 180.
- 2.0 18 * c=_2 ct_ * 0.0000 0 0.
- 2.0 18 * c=_2 na_ * 0.0000 0 0.
- 2.0 18 * c=_2 n_ * 1.2500 2 180.
- 2.0 18 * c=_2 np_ * 1.5000 2 180.
- 2.0 18 * c=_2 np_ h_ 0.7500 2 180.
- 2.0 18 * c=_3 ct_ * 0.0000 0 0.
- 2.0 18 * c=_3 na_ * 0.0000 0 0.
- 2.0 18 * c=_3 n_ * 1.2500 2 180.
- 2.0 18 * c=_3 np_ * 1.5000 2 180.
- 2.0 18 * c=_3 np_ h_ 0.7500 2 180.
- 2.0 18 * c=_ n=_ * 8.1500 2 180.
- 2.0 18 * c=_3 n=_3 * 8.1500 2 180.
- 2.0 18 * c=_1 n=_3 * 8.1500 2 180.
- 2.0 18 * c=_3 n=_1 * 8.1500 2 180.
- 2.0 18 * c=_2 n=_2 * 2.5000 2 180.
- 2.0 18 * c=_1 n=_1 * 0.6250 2 180.
- 2.0 18 * c=_1 n=_2 * 0.6250 2 180.
- 2.0 18 * c=_2 n=_1 * 0.6250 2 180.
- 2.0 18 * c=_2 n=_3 * 0.6250 2 180.
- 2.0 18 * c=_3 n=_2 * 0.6250 2 180.
- 2.0 18 * c=_ o_ * 0.9000 2 180.
- 2.0 18 * c=_ op_ * 4.0000 2 180.
- 2.0 18 * c=_ s_ * 1.5000 2 180.
- 2.0 18 * c=_ sp_ * 6.0000 2 180.
- 2.0 18 * c=_ si_ * 0.2110 3 0.
- 2.0 18 * c=_ p_ * 1.2500 2 180.
- 2.0 18 * c=_1 o_ * 0.9000 2 180.
- 2.0 18 * c=_1 op_ * 4.0000 2 180.
- 2.0 18 * c=_1 s_ * 1.5000 2 180.
- 2.0 18 * c=_1 sp_ * 6.0000 2 180.
- 2.0 18 * c=_1 si_ * 0.2110 3 0.
- 2.0 18 * c=_1 p_ * 1.2500 2 180.
- 2.0 18 * c=_2 o_ * 0.9000 2 180.
- 2.0 18 * c=_2 op_ * 4.0000 2 180.
- 2.0 18 * c=_2 s_ * 1.5000 2 180.
- 2.0 18 * c=_2 sp_ * 6.0000 2 180.
- 2.0 18 * c=_2 si_ * 0.2110 3 0.
- 2.0 18 * c=_2 p_ * 1.2500 2 180.
- 2.0 18 * c=_3 o_ * 0.9000 2 180.
- 2.0 18 * c=_3 op_ * 4.0000 2 180.
- 2.0 18 * c=_3 s_ * 1.5000 2 180.
- 2.0 18 * c=_3 sp_ * 6.0000 2 180.
- 2.0 18 * c=_3 si_ * 0.2110 3 0.
- 2.0 18 * c=_3 p_ * 1.2500 2 180.
- 2.0 18 * c+_ n_ * 3.4000 2 180.
- 2.0 18 * ct_ ct_ * 0.0000 0 0.
- 2.0 18 * ct_ na_ * 0.0000 0 0.
- 2.0 18 * ct_ n_ * 0.0000 0 0.
- 2.0 18 * ct_ np_ * 0.0000 0 0.
- 2.0 18 * ct_ o_ * 0.0000 0 0.
- 2.0 18 * ct_ s_ * 0.0000 0 0.
- 2.0 18 * ct_ si_ * 0.0000 0 0.
- 2.0 18 * na_ na_ * 0.2500 3 0.
- 2.0 18 * na_ n_ * 0.0000 0 0.
- 2.0 18 * na_ np_ * 0.0000 0 0.
- 2.0 18 * na_ n=_ * 0.0000 0 0.
- 2.0 18 * na_ n=_1 * 0.0000 0 0.
- 2.0 18 * na_ n=_2 * 0.0000 0 0.
- 2.0 18 * na_ n=_3 * 0.0000 0 0.
- 2.0 18 * na_ o_ * 0.0975 3 0.
- 2.0 18 * na_ s_ * 0.0975 3 0.
- 2.0 18 * na_ si_ * 0.0667 3 0.
- 2.0 18 * n_ n_ * 0.3750 2 180.
- 2.0 18 * n_ np_ * 0.7500 2 180.
- 2.0 18 * n_ np_ h_ 0.3750 2 180.
- 2.0 18 * n_ n=_ * 0.7500 2 180.
- 2.0 18 * n_ n=_1 * 0.7500 2 180.
- 2.0 18 * n_ n=_2 * 0.7500 2 180.
- 2.0 18 * n_ n=_3 * 0.7500 2 180.
- 2.0 18 * n_ o_ * 0.5000 2 180.
- 2.0 18 * n_ s_ * 0.5000 2 180.
- 2.0 18 * n_ si_ * 0.0000 0 0.
- 2.0 18 * np_ n=_ * 1.5000 2 180.
- 2.0 18 * np_ n=_1 * 1.5000 2 180.
- 2.0 18 * np_ n=_2 * 1.5000 2 180.
- 2.0 18 * np_ n=_3 * 1.5000 2 180.
- 2.0 18 * np_ np_ * 11.0000 2 180.
- 2.0 18 * np_ o_ * 1.0000 2 180.
- 2.0 18 * np_ op_ * 11.0000 2 180.
- 2.0 18 * np_ s_ * 1.0000 2 180.
- 2.0 18 * np_ sp_ * 10.0000 2 180.
- 2.0 18 * np_ si_ * 0.2500 2 180.
- 2.0 18 h_ np_ n=_ * 0.7500 2 180.
- 2.0 18 h_ np_ n=_1 * 0.7500 2 180.
- 2.0 18 h_ np_ n=_2 * 0.7500 2 180.
- 2.0 18 h_ np_ n=_3 * 0.7500 2 180.
- 2.0 18 h_ np_ np_ * 5.5000 2 180.
- 2.0 18 h_ np_ o_ * 0.5000 2 180.
- 2.0 18 h_ np_ op_ * 5.50000 2 180.
- 2.0 18 h_ np_ s_ * 0.5000 2 180.
- 2.0 18 h_ np_ sp_ * 5.5000 2 180.
- 2.0 18 h_ np_ si_ * 0.1250 2 180.
- 2.0 18 * n=_ n=_ * 15.0000 2 180.
- 2.0 18 * n=_3 n=_3 * 15.0000 2 180.
- 2.0 18 * n=_1 n=_3 * 15.0000 2 180.
- 2.0 18 * n=_2 n=_2 * 7.5000 2 180.
- 2.0 18 * n=_1 n=_1 * 1.5000 2 180.
- 2.0 18 * n=_1 n=_2 * 1.5000 2 180.
- 2.0 18 * n=_2 n=_3 * 1.5000 2 180.
- 2.0 18 * n=_ o_ * 0.7000 2 180.
- 2.0 18 * n=_ s_ * 0.7000 2 180.
- 2.0 18 * n=_ si_ * 0.2333 2 180.
- 2.0 18 * n=_1 o_ * 0.7000 2 180.
- 2.0 18 * n=_1 s_ * 0.7000 2 180.
- 2.0 18 * n=_1 si_ * 0.2333 2 180.
- 2.0 18 * n=_2 o_ * 0.7000 2 180.
- 2.0 18 * n=_2 s_ * 0.7000 2 180.
- 2.0 18 * n=_2 si_ * 0.2333 2 180.
- 2.0 18 * n=_3 o_ * 0.7000 2 180.
- 2.0 18 * n=_3 s_ * 0.7000 2 180.
- 2.0 18 * n=_3 si_ * 0.2333 2 180.
- 2.0 22 * o_ o_ * 5.0000 3 0.
- 2.0 22 * o_ s_ * 5.0000 3 0.
- 2.0 18 * o_ si_ * 0.3333 3 0.
- 2.0 18 * o_ p_ * 0.3750 3 0.
- 2.0 18 * s_ s_ * 5.5000 2 0.
- 2.0 18 * s_ si_ * 0.2333 3 0.
- 2.0 18 * s_ p_ * 0.3750 3 0.
- 2.0 18 * si_ si_ * 0.1667 3 0.
- 2.0 18 * si_ p_ * 0.0000 3 0.
-
-
-
-
-#out_of_plane cvff_auto
-
-> E = Kchi * [ 1 + cos(n*Chi - Chi0) ]
-
-!Ver Ref I J K L Kchi n Chi0
-!---- --- ---- ---- ---- ---- ------- ------ -------
- 2.0 18 * c'_ * * 10.0000 2 180.0000
- 2.0 18 * cp_ * * 0.3700 2 180.0000
- 2.0 18 * c=_ * * 11.1000 2 180.0000
- 2.0 18 * n_ * * 0.0500 2 180.0000
- 2.0 18 * np_ * * 0.3700 2 180.0000
-
-
-#nonbond(12-6) cvff
-
-@type A-B
-@combination geometric
-
-> E = Aij/r^12 - Bij/r^6
-> where Aij = sqrt( Ai * Aj )
-> Bij = sqrt( Bi * Bj )
-
-!Ver Ref I A B
-!---- --- ---- ----------- -----------
- 1.0 1 h 7108.4660 32.87076
- 1.0 1 cg 1790340.7240 528.48190
- 1.0 1 o' 272894.7846 498.87880
- 1.8 14 oz 272894.7846 498.87880
- 1.0 1 n 2266872.4000 1230.55700
- 1.0 1 c' 2968753.3590 1325.70810
- 1.0 1 c 1981049.2250 1125.99800
- 1.0 1 hn 0.00000001 0.00000
- 1.0 1 s 365906.4000 250.80000
- 1.3 6 s' 1395550.1000 956.80800
- 1.0 1 o* 629358.0000 625.50000
- 2.3 25 ospc 629358.0000 625.50000
- 2.3 25 otip 582000.0000 595.00000
- 1.0 1 h* 0.00000001 0.00000
- 2.3 25 hspc 0.00000001 0.00000
- 2.3 25 htip 0.00000001 0.00000
- 1.0 1 p 6025894.0000 2195.60000
- 2.0 20 ca+ 119025.0000 240.25000
- 1.0 1 si 3149175.0000 710.00000
- 1.8 14 sz 3149175.0000 710.00000
- 1.0 1 f 201106.0000 235.20000
- 1.0 1 cl 1059166.0000 541.00000
- 1.0 1 br 3572030.0000 1195.00000
- 1.0 1 Na 14000.0000 300.00000
- 1.0 1 Cl 25552052.0000 3307.00450
- 1.0 1 Br 34375640.0000 3517.84460
- 1.3 9 ar 2312930.0000 1484.09200
- 2.4 30 he 6315.5582 22.64953
- 1.0 1 nu 0.00000001 0.00000
- 2.1 27 Al 3784321.4254 11699.84934
- 2.1 27 Au 4603936.5046 13692.05223
- 2.1 27 Pb 24856948.1942 23280.48320
- 2.1 27 Ni 955901.6916 6768.92014
- 2.1 27 Pd 2581174.9390 10078.92459
- 2.1 27 Pt 4576819.9618 16963.30818
- 2.1 27 Ag 3712095.6064 10865.51833
- 2.1 27 Cu 1007210.0670 6166.70278
- 2.1 27 Cr 1222517.4049 7523.46700
- 2.1 27 Fe 1186612.1982 7590.28296
- 2.1 27 Li 5192358.6600 9916.81768
- 2.1 27 Mo 5869689.0344 21298.66304
- 2.1 27 W 7876811.6340 27853.23915
- 2.2 29 al 11422865.0000 2282.96606
- 2.1 27 mg 3149175.0000 710.00000
- 2.1 27 K 24856948.1942 23280.48320
-
-
-#bond_increments cvff
-
-!Ver Ref I J DeltaIJ DeltaJI
-!---- --- ---- ---- ------- -------
- 2.3 23 no o- 0.1684 -0.1684
- 2.3 23 no cp -0.1792 0.1792
- 2.0 18 c' cp -0.1792 0.1792
- 1.0 1 c cr 0.0000 0.0000
- 1.0 1 c ci 0.0000 0.0000
- 1.0 1 c n1 0.1000 -0.1000
- 1.0 1 c s1 -0.1000 0.1000
- 1.0 1 c' o- 0.0700 -0.5700
- 1.0 1 ci h -0.2300 0.2300
- 1.0 1 ci ci 0.0000 0.0000
- 1.0 1 ci ni 0.3200 -0.0700
- 1.0 1 cr n 0.3800 -0.3800
- 1.0 1 cr n1 0.5000 0.0000
- 1.0 1 cr n2 0.0000 0.0000
- 1.0 1 cr n= 0.4000 -0.4000
- 1.0 1 n hn -0.2800 0.2800
- 1.0 1 n lp 0.0000 0.0000
- 1.0 1 n1 hn 0.0000 0.5000
- 1.0 1 n1 lp 0.0000 0.0000
- 1.0 1 n2 hn -0.2800 0.2800
- 1.0 1 n2 lp 0.0000 0.0000
- 1.0 1 n3 hn -0.1400 0.1400
- 1.0 1 n3 lp 0.0000 0.0000
- 1.0 1 n4 hn -0.1100 0.3600
- 1.0 1 n4 lp 0.0000 0.0000
- 1.0 1 np hn -0.2800 0.2800
- 1.0 1 np lp 0.0000 0.0000
- 1.0 1 ni hn -0.3600 0.3600
- 1.0 1 ni lp 0.0000 0.0000
- 1.0 1 o ho -0.2233 0.2233
- 1.0 1 o lp 0.0000 0.0000
- 1.0 1 oh ho -0.3500 0.3500
- 1.0 1 oh lp 0.0000 0.0000
- 1.0 1 o* h* -0.4100 0.4100
- 2.3 25 ospc hspc -0.4100 0.4100
- 2.3 25 otip htip -0.4170 0.4170
- 1.0 1 o* lp 0.0000 0.0000
- 1.0 1 o- p -0.8500 0.3500
- 2.0 18 s- p -0.6824 0.1824
- 1.8 14 oz sz -0.1500 0.1500
- 1.0 1 sh hs -0.1000 0.1000
- 1.0 1 sh lp 0.0000 0.0000
- 1.0 1 s1 s1 0.0000 0.0000
- 1.0 1 h p 0.1000 -0.1000
- 1.8 14 h sz 0.0200 -0.0200
- 1.3 4 d d 0.0 0.0
- 1.0 1 p lp 0.0000 0.0000
- 1.0 1 f lp 0.0000 0.0000
- 1.0 1 cl lp 0.0000 0.0000
- 1.0 1 br lp 0.0000 0.0000
- 1.0 1 c c 0.0000 0.0000
- 1.0 1 c c' 0.0000 0.0000
- 1.0 1 c cp 0.0000 0.0000
- 1.0 1 c c5 0.0000 0.0000
- 1.0 1 c cs 0.0000 0.0000
- 1.0 1 c c= 0.1000 -0.1000
- 1.0 1 c c=1 0.1000 -0.1000
- 1.0 1 c c=2 0.1000 -0.1000
- 2.0 18 c c- 0.0865 -0.0865
- 1.2 3 c ct 0.0400 -0.0400
- 1.0 1 c n3 0.2200 -0.2200
- 1.0 1 c n 0.2200 -0.2200
- 1.0 1 c n2 0.0000 0.0000
- 1.0 1 c n= 0.1100 -0.1100
- 1.0 1 c n=1 0.1100 -0.1100
- 1.0 1 c n=2 0.1100 -0.1100
- 1.0 1 c np 0.1100 -0.1100
- 1.0 1 c n4 0.4200 -0.1700
- 1.3 5 c nt 0.1000 -0.1000
- 2.0 18 c nz 0.3640 -0.3640
- 1.0 1 c o 0.1500 -0.1500
- 1.0 1 c oh 0.0300 -0.0300
- 2.0 18 c oz 0.1742 -0.1742
- 2.0 18 c op 0.3957 -0.3957
- 1.0 1 c s -0.0500 0.0500
- 1.0 1 c sh -0.1000 0.1000
- 2.0 18 c sp 0.1180 -0.1180
- 2.0 18 c s' 0.1180 -0.1180
- 2.0 18 c p -0.0785 0.0785
- 1.0 1 c h -0.1000 0.1000
- 1.0 1 c f 0.2750 -0.2750
- 1.0 1 c cl 0.2260 -0.2260
- 1.0 1 c br 0.1920 -0.1920
- 2.0 18 c i 0.1120 -0.1120
- 1.0 1 c si 0.0000 0.0000
- 2.0 18 c' c' 0.0000 0.0000
- 1.5 11 c' c5 0.0 0.0
- 1.5 11 c' cs 0.0 0.0
- 1.0 1 c' c= 0.0000 0.0000
- 1.0 1 c' c=1 0.0000 0.0000
- 1.0 1 c' c=2 0.0000 0.0000
- 2.0 18 c' c- -0.1368 0.1368
- 2.0 18 c' ct -0.0927 0.0927
- 2.0 18 c' n3 -0.0442 0.0442
- 1.0 1 c' n 0.0000 0.0000
- 1.0 1 c' n2 0.0000 0.0000
- 2.0 18 c' n= 0.0362 -0.0362
- 2.0 18 c' n=1 0.0362 -0.0362
- 2.0 18 c' n=2 0.0362 -0.0362
- 2.0 18 c' np 0.0362 -0.0362
- 2.0 18 c' n4 0.1331 0.1169
- 2.0 18 c' nt 0.1641 -0.1641
- 1.0 1 c' o 0.0300 -0.0300
- 1.0 1 c' oh 0.0300 -0.0300
- 2.0 18 c' oz -0.0135 0.0135
- 1.4 10 c' op 0.0300 -0.0300
- 1.0 1 c' o' 0.3800 -0.3800
- 2.0 18 c' s -0.1528 0.1528
- 2.0 18 c' sh -0.2033 0.2033
- 2.0 18 c' sp -0.1079 0.1079
- 1.3 7 c' s' 0.0 0.0
- 2.0 18 c' p -0.3283 0.3283
- 1.0 1 c' h -0.2132 0.2132
- 2.0 18 c' f 0.1116 -0.1116
- 2.0 18 c' cl -0.0594 0.0594
- 2.0 18 c' br -0.1152 0.1152
- 2.0 18 c' i -0.1291 0.1291
- 2.0 18 c' si -0.4405 0.4405
- 1.0 1 cp cp 0.0000 0.0000
- 1.0 1 cp c5 0.0000 0.0000
- 2.0 18 cp cs 0.0000 0.0000
- 2.0 18 cp c= 0.0000 0.0000
- 2.0 18 cp c=1 0.0000 0.0000
- 2.0 18 cp c=2 0.0000 0.0000
- 2.0 18 cp c- 0.0424 -0.0424
- 2.0 18 cp ct 0.0852 -0.0852
- 2.0 18 cp n3 0.1216 -0.1216
- 1.0 1 cp n 0.1100 -0.1100
- 1.1 2 cp n2 0.1050 -0.1050
- 2.0 18 cp n= 0.1993 -0.1993
- 2.0 18 cp n=1 0.1993 -0.1993
- 2.0 18 cp n=2 0.1993 -0.1993
- 1.0 1 cp np 0.1100 -0.1100
- 2.0 18 cp n4 0.2989 -0.0489
- 2.0 18 cp nt 0.3230 -0.3230
- 1.9 16 cp o 0.0282 -0.0282
- 1.0 1 cp oh 0.0300 -0.0300
- 2.0 18 cp oz 0.1367 -0.1367
- 2.0 18 cp op 0.3583 -0.3583
- 2.0 18 cp o' 0.3583 -0.3583
- 2.0 18 cp s 0.0282 -0.0282
- 2.0 18 cp sh -0.0222 0.0222
- 2.0 18 cp sp 0.0732 -0.0732
- 2.0 18 cp s' 0.0732 -0.0732
- 2.0 18 cp p -0.1267 0.1267
- 1.0 1 cp h -0.1000 0.1000
- 1.0 1 cp f 0.1300 -0.1300
- 1.0 1 cp cl 0.1020 -0.1020
- 1.0 1 cp br 0.0800 -0.0800
- 2.0 18 cp i 0.0642 -0.0642
- 2.0 18 cp si -0.2270 0.2270
- 1.0 1 c5 c5 0.0000 0.0000
- 1.3 6 c5 cs 0.0000 0.0000
- 2.0 18 c5 c= 0.0000 0.0000
- 2.0 18 c5 c=1 0.0000 0.0000
- 2.0 18 c5 c=2 0.0000 0.0000
- 2.0 18 c5 c- 0.0424 -0.0424
- 2.0 18 c5 ct 0.0852 -0.0852
- 2.0 18 c5 n3 0.1216 -0.1216
- 1.4 10 c5 n 0.1100 -0.1100
- 2.0 18 c5 n2 0.1993 -0.1993
- 2.0 18 c5 n= 0.1993 -0.1993
- 2.0 18 c5 n=1 0.1993 -0.1993
- 2.0 18 c5 n=2 0.1993 -0.1993
- 1.0 1 c5 np 0.1400 -0.1400
- 2.0 18 c5 n4 0.2989 -0.0489
- 2.0 18 c5 nt 0.3230 -0.3230
- 1.2 3 c5 o 0.1100 -0.1100
- 2.0 18 c5 oh 0.0297 -0.0297
- 2.0 18 c5 oz 0.1367 -0.1367
- 1.3 8 c5 op 0.1100 -0.1100
- 2.0 18 c5 o' 0.3583 -0.3583
- 1.2 3 c5 s -0.1500 0.1500
- 2.0 18 c5 sh -0.0222 0.0222
- 2.0 18 c5 sp 0.0732 -0.0732
- 2.0 18 c5 s' 0.0732 -0.0732
- 2.0 18 c5 p -0.1267 0.1267
- 1.0 1 c5 h -0.1300 0.1300
- 2.0 18 c5 f 0.2589 -0.2589
- 2.0 18 c5 cl 0.1163 -0.1163
- 2.0 18 c5 br 0.0725 -0.0725
- 2.0 18 c5 i 0.0642 -0.0642
- 2.0 18 c5 si -0.2270 0.2270
- 2.0 18 cs cs 0.0000 0.0000
- 2.0 18 cs c= 0.0000 0.0000
- 2.0 18 cs c=1 0.0000 0.0000
- 2.0 18 cs c=2 0.0000 0.0000
- 2.0 18 cs c- 0.0424 -0.0424
- 2.0 18 cs ct 0.0852 -0.0852
- 2.0 18 cs n3 0.1216 -0.1216
- 2.0 18 cs n 0.1993 -0.1993
- 2.0 18 cs n2 0.1993 -0.1993
- 2.0 18 cs n= 0.1993 -0.1993
- 2.0 18 cs n=1 0.1993 -0.1993
- 2.0 18 cs n=2 0.1993 -0.1993
- 2.0 18 cs np 0.1993 -0.1993
- 2.0 18 cs n4 0.2989 -0.0489
- 2.0 18 cs nt 0.3230 -0.3230
- 2.0 18 cs o 0.1367 -0.1367
- 2.0 18 cs oh 0.0297 -0.0297
- 2.0 18 cs oz 0.1367 -0.1367
- 2.0 18 cs op 0.3583 -0.3583
- 2.0 18 cs o' 0.3583 -0.3583
- 2.0 18 cs s 0.0282 -0.0282
- 2.0 18 cs sh -0.0222 0.0222
- 1.3 6 cs sp -0.1500 0.1500
- 2.0 18 cs s' 0.0732 -0.0732
- 2.0 18 cs p -0.1267 0.1267
- 1.3 6 cs h -0.1300 0.1300
- 2.0 18 cs f 0.2589 -0.2589
- 2.0 18 cs cl 0.1163 -0.1163
- 2.0 18 cs br 0.0725 -0.0725
- 2.0 18 cs i 0.0642 -0.0642
- 2.0 18 cs si -0.2270 0.2270
- 1.0 1 c= c= 0.0000 0.0000
- 2.0 18 c= c=1 0.0000 0.0000
- 2.0 18 c= c=2 0.0000 0.0000
- 2.0 18 c= c- 0.0424 -0.0424
- 2.0 18 c= ct 0.0852 -0.0852
- 2.0 18 c= n3 0.1216 -0.1216
- 2.0 18 c= n 0.1993 -0.1993
- 2.0 18 c= n2 0.1993 -0.1993
- 1.0 1 c= n= 0.3000 -0.3000
- 1.0 1 c= n=1 0.3000 -0.3000
- 1.0 1 c= n=2 0.3000 -0.3000
- 2.0 18 c= np 0.1993 -0.1993
- 2.0 18 c= n4 0.2989 -0.0489
- 2.0 18 c= nt 0.3230 -0.3230
- 2.0 18 c= o 0.1367 -0.1367
- 2.0 18 c= oh 0.0297 -0.0297
- 2.0 18 c= oz 0.1367 -0.1367
- 2.0 18 c= op 0.3583 -0.3583
- 2.0 18 c= o' 0.3583 -0.3583
- 2.0 18 c= s 0.0282 -0.0282
- 2.0 18 c= sh -0.0222 0.0222
- 2.0 18 c= sp 0.0732 -0.0732
- 2.0 18 c= s' 0.0732 -0.0732
- 2.0 18 c= p -0.1267 0.1267
- 1.0 1 c= h -0.1000 0.1000
- 2.0 18 c= f 0.2589 -0.2589
- 2.0 18 c= cl 0.1163 -0.1163
- 2.0 18 c= br 0.0725 -0.0725
- 2.0 18 c= i 0.0642 -0.0642
- 2.0 18 c= si -0.2270 0.2270
- 2.0 18 c=1 c=1 0.0000 0.0000
- 2.0 18 c=1 c=2 0.0000 0.0000
- 2.0 18 c=1 c- 0.0424 -0.0424
- 2.0 18 c=1 ct 0.0852 -0.0852
- 2.0 18 c=1 n3 0.1216 -0.1216
- 2.0 18 c=1 n 0.1993 -0.1993
- 2.0 18 c=1 n2 0.1993 -0.1993
- 1.0 1 c=1 n= 0.3000 -0.3000
- 1.0 1 c=1 n=1 0.3000 -0.3000
- 1.0 1 c=1 n=2 0.3000 -0.3000
- 2.0 18 c=1 np 0.1993 -0.1993
- 2.0 18 c=1 n4 0.2989 -0.0489
- 2.0 18 c=1 nt 0.3230 -0.3230
- 2.0 18 c=1 o 0.1367 -0.1367
- 2.0 18 c=1 oh 0.0297 -0.0297
- 2.0 18 c=1 oz 0.1367 -0.1367
- 2.0 18 c=1 op 0.3583 -0.3583
- 2.0 18 c=1 o' 0.3583 -0.3583
- 2.0 18 c=1 s 0.0282 -0.0282
- 2.0 18 c=1 sh -0.0222 0.0222
- 2.0 18 c=1 sp 0.0732 -0.0732
- 2.0 18 c=1 s' 0.0732 -0.0732
- 2.0 18 c=1 p -0.1267 0.1267
- 1.0 1 c=1 h -0.1000 0.1000
- 2.0 18 c=1 f 0.2589 -0.2589
- 2.0 18 c=1 cl 0.1163 -0.1163
- 2.0 18 c=1 br 0.0725 -0.0725
- 2.0 18 c=1 i 0.0642 -0.0642
- 2.0 18 c=1 si -0.2270 0.2270
- 2.0 18 c=2 c=2 0.0000 0.0000
- 2.0 18 c=2 c- 0.0424 -0.0424
- 2.0 18 c=2 ct 0.0852 -0.0852
- 2.0 18 c=2 n3 0.1216 -0.1216
- 2.0 18 c=2 n 0.1993 -0.1993
- 2.0 18 c=2 n2 0.1993 -0.1993
- 1.0 1 c=2 n= 0.3000 -0.3000
- 1.0 1 c=2 n=1 0.3000 -0.3000
- 1.0 1 c=2 n=2 0.3000 -0.3000
- 2.0 18 c=2 np 0.1993 -0.1993
- 2.0 18 c=2 n4 0.2989 -0.0489
- 2.0 18 c=2 nt 0.3230 -0.3230
- 2.0 18 c=2 o 0.1367 -0.1367
- 2.0 18 c=2 oh 0.0297 -0.0297
- 2.0 18 c=2 oz 0.1367 -0.1367
- 2.0 18 c=2 op 0.3583 -0.3583
- 2.0 18 c=2 o' 0.3583 -0.3583
- 2.0 18 c=2 s 0.0282 -0.0282
- 2.0 18 c=2 sh -0.0222 0.0222
- 2.0 18 c=2 sp 0.0732 -0.0732
- 2.0 18 c=2 s' 0.0732 -0.0732
- 2.0 18 c=2 p -0.1267 0.1267
- 1.0 1 c=2 h -0.1000 0.1000
- 2.0 18 c=2 f 0.2589 -0.2589
- 2.0 18 c=2 cl 0.1163 -0.1163
- 2.0 18 c=2 br 0.0725 -0.0725
- 2.0 18 c=2 i 0.0642 -0.0642
- 2.0 18 c=2 si -0.2270 0.2270
- 2.0 18 c- c- 0.0000 0.0000
- 2.0 18 c- ct 0.0432 -0.0432
- 2.0 18 c- n3 0.0824 -0.0824
- 2.0 18 c- n 0.1607 -0.1607
- 2.0 18 c- n2 0.1607 -0.1607
- 2.0 18 c- n= 0.1607 -0.1607
- 2.0 18 c- n=1 0.1607 -0.1607
- 2.0 18 c- n=2 0.1607 -0.1607
- 2.0 18 c- np 0.1607 -0.1607
- 2.0 18 c- n4 0.2597 -0.0097
- 2.0 18 c- nt 0.2854 -0.2854
- 2.0 18 c- o 0.1012 -0.1012
- 2.0 18 c- oh -0.0058 0.0058
- 2.0 18 c- oz 0.1012 -0.1012
- 2.0 18 c- op 0.3241 -0.3241
- 2.0 18 c- o' 0.3241 -0.3241
- 2.0 18 c- s -0.0146 0.0146
- 2.0 18 c- sh -0.0650 0.0650
- 2.0 18 c- sp 0.0304 -0.0304
- 2.0 18 c- s' 0.0304 -0.0304
- 2.0 18 c- s- -0.1223 -0.3777
- 2.0 18 c- p -0.1744 0.1744
- 2.0 18 c- h -0.1549 0.1549
- 2.0 18 c- f 0.2241 -0.2241
- 2.0 18 c- cl 0.0747 -0.0747
- 2.0 18 c- br 0.0281 -0.0281
- 2.0 18 c- i 0.0185 -0.0185
- 2.0 18 c- si -0.2775 0.2775
- 2.0 18 ct ct 0.0000 0.0000
- 2.0 18 ct n3 0.0419 -0.0419
- 2.0 18 ct n 0.1204 -0.1204
- 2.0 18 ct n2 0.1204 -0.1204
- 2.0 18 ct n= 0.1204 -0.1204
- 2.0 18 ct n=1 0.1204 -0.1204
- 2.0 18 ct n=2 0.1204 -0.1204
- 2.0 18 ct np 0.1204 -0.1204
- 2.0 18 ct n4 0.2181 0.0319
- 2.0 18 ct nt 0.2454 -0.2454
- 2.0 18 ct o 0.0644 -0.0644
- 2.0 18 ct oh -0.0420 0.0420
- 2.0 18 ct oz 0.0644 -0.0644
- 2.0 18 ct op 0.2874 -0.2874
- 2.0 18 ct o' 0.2874 -0.2874
- 2.0 18 ct s -0.0581 0.0581
- 2.0 18 ct sh -0.1082 0.1082
- 2.0 18 ct sp -0.0135 0.0135
- 2.0 18 ct s' -0.0135 0.0135
- 2.0 18 ct p -0.2216 0.2216
- 1.2 3 ct h -0.2000 0.2000
- 2.0 18 ct f 0.1873 -0.1873
- 2.0 18 ct cl 0.0319 -0.0319
- 2.0 18 ct br -0.0173 0.0173
- 2.0 18 ct i -0.0281 0.0281
- 2.0 18 ct si -0.3266 0.3266
- 2.0 18 n3 n3 0.0000 0.0000
- 2.0 18 n3 n 0.0742 -0.0742
- 2.0 18 n3 n2 0.0742 -0.0742
- 2.0 18 n3 n= 0.0742 -0.0742
- 2.0 18 n3 n=1 0.0742 -0.0742
- 2.0 18 n3 n=2 0.0742 -0.0742
- 2.0 18 n3 np 0.0742 -0.0742
- 2.0 18 n3 n4 0.1650 0.0850
- 2.0 18 n3 nt 0.1927 -0.1927
- 2.0 18 n3 o 0.0249 -0.0249
- 2.0 18 n3 oh -0.0754 0.0754
- 2.0 18 n3 oz 0.0249 -0.0249
- 2.0 18 n3 op 0.2369 -0.2369
- 2.0 18 n3 o' 0.2369 -0.2369
- 2.0 18 n3 s -0.0967 0.0967
- 2.0 18 n3 sh -0.1434 0.1434
- 2.0 18 n3 sp -0.0551 0.0551
- 2.0 18 n3 s' -0.0551 0.0551
- 2.0 18 n3 p -0.2518 0.2518
- 2.0 18 n3 h -0.2386 0.2386
- 2.0 18 n3 f 0.1415 -0.1415
- 2.0 18 n3 cl -0.0117 0.0117
- 2.0 18 n3 br -0.0601 0.0601
- 2.0 18 n3 i -0.0714 0.0714
- 2.0 18 n3 si -0.3501 0.3501
- 2.0 18 n n 0.0000 0.0000
- 2.0 18 n n2 0.0000 0.0000
- 2.0 18 n n= 0.0000 0.0000
- 2.0 18 n n=1 0.0000 0.0000
- 2.0 18 n n=2 0.0000 0.0000
- 2.0 18 n np 0.0000 0.0000
- 2.0 18 n n4 0.0883 0.1617
- 2.0 18 n nt 0.1186 -0.1186
- 2.0 18 n o -0.0432 0.0432
- 2.0 18 n oh -0.1421 0.1421
- 2.0 18 n oz -0.0432 0.0432
- 2.0 18 n op 0.1684 -0.1684
- 2.0 18 n o' 0.1684 -0.1684
- 2.0 18 n s -0.1755 0.1755
- 2.0 18 n sh -0.2214 0.2214
- 2.0 18 n sp -0.1346 0.1346
- 2.0 18 n s' -0.1346 0.1346
- 2.0 18 n p -0.3359 0.3359
- 2.0 18 n h -0.3278 0.3278
- 2.0 18 n f 0.0731 -0.0731
- 2.0 18 n cl -0.0897 0.0897
- 2.0 18 n br -0.1422 0.1422
- 2.0 18 n i -0.1554 0.1554
- 2.0 18 n si -0.4367 0.4367
- 2.0 18 n2 n2 0.0000 0.0000
- 2.0 18 n2 n= 0.0000 0.0000
- 2.0 18 n2 n=1 0.0000 0.0000
- 2.0 18 n2 n=2 0.0000 0.0000
- 2.0 18 n2 np 0.0000 0.0000
- 2.0 18 n2 n4 0.0883 0.1617
- 2.0 18 n2 nt 0.1186 -0.1186
- 2.0 18 n2 o -0.0432 0.0432
- 2.0 18 n2 oh -0.1421 0.1421
- 2.0 18 n2 oz -0.0432 0.0432
- 2.0 18 n2 op 0.1684 -0.1684
- 2.0 18 n2 o' 0.1684 -0.1684
- 2.0 18 n2 s -0.1755 0.1755
- 2.0 18 n2 sh -0.2214 0.2214
- 2.0 18 n2 sp -0.1346 0.1346
- 2.0 18 n2 s' -0.1346 0.1346
- 2.0 18 n2 p -0.3359 0.3359
- 2.0 18 n2 h -0.3278 0.3278
- 2.0 18 n2 f 0.0731 -0.0731
- 2.0 18 n2 cl -0.0897 0.0897
- 2.0 18 n2 br -0.1422 0.1422
- 2.0 18 n2 i -0.1554 0.1554
- 2.0 18 n2 si -0.4367 0.4367
- 2.0 18 n= n= 0.0000 0.0000
- 2.0 18 n= n=1 0.0000 0.0000
- 2.0 18 n= n=2 0.0000 0.0000
- 2.0 18 n= np 0.0000 0.0000
- 2.0 18 n= n4 0.0883 0.1617
- 2.0 18 n= nt 0.1186 -0.1186
- 2.0 18 n= o -0.0432 0.0432
- 2.0 18 n= oh -0.1421 0.1421
- 2.0 18 n= oz -0.0432 0.0432
- 2.0 18 n= op 0.1684 -0.1684
- 2.0 18 n= o' 0.1684 -0.1684
- 2.0 18 n= o- 0.1684 -0.1684
- 2.0 18 n= s -0.1755 0.1755
- 2.0 18 n= sh -0.2214 0.2214
- 2.0 18 n= sp -0.1346 0.1346
- 2.0 18 n= s' -0.1346 0.1346
- 2.0 18 n= p -0.3359 0.3359
- 2.0 18 n= h -0.3278 0.3278
- 2.0 18 n= f 0.0731 -0.0731
- 2.0 18 n= cl -0.0897 0.0897
- 2.0 18 n= br -0.1422 0.1422
- 2.0 18 n= i -0.1554 0.1554
- 2.0 18 n= si -0.4367 0.4367
- 2.0 18 n=1 n=1 0.0000 0.0000
- 2.0 18 n=1 n=2 0.0000 0.0000
- 2.0 18 n=1 np 0.0000 0.0000
- 2.0 18 n=1 n4 0.0883 0.1617
- 2.0 18 n=1 nt 0.1186 -0.1186
- 2.0 18 n=1 o -0.0432 0.0432
- 2.0 18 n=1 oh -0.1421 0.1421
- 2.0 18 n=1 oz -0.0432 0.0432
- 2.0 18 n=1 op 0.1684 -0.1684
- 2.0 18 n=1 o' 0.1684 -0.1684
- 2.0 18 n=1 s -0.1755 0.1755
- 2.0 18 n=1 sh -0.2214 0.2214
- 2.0 18 n=1 sp -0.1346 0.1346
- 2.0 18 n=1 s' -0.1346 0.1346
- 2.0 18 n=1 p -0.3359 0.3359
- 2.0 18 n=1 h -0.3278 0.3278
- 2.0 18 n=1 f 0.0731 -0.0731
- 2.0 18 n=1 cl -0.0897 0.0897
- 2.0 18 n=1 br -0.1422 0.1422
- 2.0 18 n=1 i -0.1554 0.1554
- 2.0 18 n=1 si -0.4367 0.4367
- 2.0 18 n=2 n=2 0.0000 0.0000
- 2.0 18 n=2 np 0.0000 0.0000
- 2.0 18 n=2 n4 0.0883 0.1617
- 2.0 18 n=2 nt 0.1186 -0.1186
- 2.0 18 n=2 o -0.0432 0.0432
- 2.0 18 n=2 oh -0.1421 0.1421
- 2.0 18 n=2 oz -0.0432 0.0432
- 2.0 18 n=2 op 0.1684 -0.1684
- 2.0 18 n=2 o' 0.1684 -0.1684
- 2.0 18 n=2 s -0.1755 0.1755
- 2.0 18 n=2 sh -0.2214 0.2214
- 2.0 18 n=2 sp -0.1346 0.1346
- 2.0 18 n=2 s' -0.1346 0.1346
- 2.0 18 n=2 p -0.3359 0.3359
- 2.0 18 n=2 h -0.3278 0.3278
- 2.0 18 n=2 f 0.0731 -0.0731
- 2.0 18 n=2 cl -0.0897 0.0897
- 2.0 18 n=2 br -0.1422 0.1422
- 2.0 18 n=2 i -0.1554 0.1554
- 2.0 18 n=2 si -0.4367 0.4367
- 2.0 18 np np 0.0000 0.0000
- 2.0 18 np n4 0.0883 0.1617
- 2.0 18 np nt 0.1186 -0.1186
- 2.0 18 np o -0.0432 0.0432
- 2.0 18 np oh -0.1421 0.1421
- 2.0 18 np oz -0.0432 0.0432
- 2.0 18 np op 0.1684 -0.1684
- 2.0 18 np o' 0.1684 -0.1684
- 2.0 18 np o- 0.1684 -0.1684
- 2.0 18 np s -0.1755 0.1755
- 2.0 18 np sh -0.2214 0.2214
- 2.0 18 np sp -0.1346 0.1346
- 2.0 18 np s' -0.1346 0.1346
- 2.0 18 np p -0.3359 0.3359
- 2.0 18 np h -0.3278 0.3278
- 2.0 18 np f 0.0731 -0.0731
- 2.0 18 np cl -0.0897 0.0897
- 2.0 18 np br -0.1422 0.1422
- 2.0 18 np i -0.1554 0.1554
- 2.0 18 np si -0.4367 0.4367
- 2.0 18 n4 n4 0.2500 0.2500
- 2.0 18 n4 nt 0.2842 -0.0342
- 2.0 18 n4 o 0.1245 0.1255
- 2.0 18 n4 oh 0.0242 0.2258
- 2.0 18 n4 oz 0.1245 0.1255
- 2.0 18 n4 op 0.3418 -0.0918
- 2.0 18 n4 o' 0.3418 -0.0918
- 2.0 18 n4 s -0.0257 0.2757
- 2.0 18 n4 sh -0.0723 0.3223
- 2.0 18 n4 sp 0.0159 0.2341
- 2.0 18 n4 s' 0.0159 0.2341
- 2.0 18 n4 p -0.1994 0.4494
- 2.0 18 n4 h -0.1978 0.4478
- 2.0 18 n4 f 0.2438 0.0062
- 2.0 18 n4 cl 0.0642 0.1858
- 2.0 18 n4 br 0.0048 0.2452
- 2.0 18 n4 i -0.0114 0.2614
- 2.0 18 n4 si -0.3083 0.5583
- 1.3 4 nt nt 0.0 0.0
- 2.0 18 nt o -0.1523 0.1523
- 2.0 18 nt oh -0.2490 0.2490
- 2.0 18 nt oz -0.1523 0.1523
- 2.0 18 nt op 0.0585 -0.0585
- 2.0 18 nt o' 0.0585 -0.0585
- 2.0 18 nt s -0.3010 0.3010
- 2.0 18 nt sh -0.3457 0.3457
- 2.0 18 nt sp -0.2612 0.2612
- 2.0 18 nt s' -0.2612 0.2612
- 2.0 18 nt p -0.4691 0.4691
- 2.0 18 nt h -0.4688 0.4688
- 2.0 18 nt f -0.0367 0.0367
- 2.0 18 nt cl -0.2141 0.2141
- 2.0 18 nt br -0.2727 0.2727
- 2.0 18 nt i -0.2889 0.2889
- 2.0 18 nt si -0.5738 0.5738
- 1.3 4 o o 0.0 0.0
- 2.0 18 o oh -0.0921 0.0921
- 2.0 18 o oz 0.0000 0.0000
- 2.0 18 o op 0.1962 -0.1962
- 2.0 18 o s -0.1143 0.1143
- 2.0 18 o sh -0.1565 0.1565
- 2.0 18 o sp -0.0766 0.0766
- 2.0 18 o s' -0.0766 0.0766
- 1.0 1 o p -0.3500 0.3500
- 2.0 18 o h -0.2432 0.2432
- 2.0 18 o f 0.1077 -0.1077
- 2.0 18 o cl -0.0367 0.0367
- 2.0 18 o br -0.0818 0.0818
- 2.0 18 o i -0.0924 0.0924
- 1.0 1 o si -0.1500 0.1500
- 2.0 18 oh oh 0.0000 0.0000
- 2.0 18 oh oz 0.0921 -0.0921
- 2.0 18 oh op 0.2853 -0.2853
- 2.0 18 oh s -0.0063 0.0063
- 2.0 18 oh sh -0.0485 0.0485
- 2.0 18 oh sp 0.0313 -0.0313
- 2.0 18 oh s' 0.0313 -0.0313
- 1.0 1 oh p -0.1500 0.1500
- 2.0 18 oh h -0.1190 0.1190
- 2.0 18 oh f 0.1983 -0.1983
- 2.0 18 oh cl 0.0686 -0.0686
- 2.0 18 oh br 0.0295 -0.0295
- 2.0 18 oh i 0.0216 -0.0216
- 2.0 18 oh si -0.2188 0.2188
- 2.0 18 oh sz -0.2188 0.2188
- 2.0 18 oh az -0.2188 0.2188
- 2.0 18 oz oz 0.0000 0.0000
- 2.0 18 oz op 0.1962 -0.1962
- 2.0 18 oz s -0.1143 0.1143
- 2.0 18 oz sh -0.1565 0.1565
- 2.0 18 oz sp -0.0766 0.0766
- 2.0 18 oz s' -0.0766 0.0766
- 2.0 18 oz p -0.2548 0.2548
- 2.0 18 oz h -0.2432 0.2432
- 2.0 18 oz ho -0.1 0.1
- 2.0 18 oz f 0.1077 -0.1077
- 2.0 18 oz cl -0.0367 0.0367
- 2.0 18 oz br -0.0818 0.0818
- 2.0 18 oz i -0.0924 0.0924
- 2.0 18 oz si -0.1500 0.1500
- 2.0 18 oz sz -0.1500 0.1500
- 2.0 18 oz az -0.0 0.0
- 2.0 18 op op 0.0000 0.0000
- 2.0 18 op s -0.3386 0.3386
- 2.0 18 op sh -0.3791 0.3791
- 2.0 18 op sp -0.3024 0.3024
- 2.0 18 op s' -0.3024 0.3024
- 2.0 18 op p -0.4933 0.4933
- 2.0 18 op h -0.4943 0.4943
- 2.0 18 op f -0.0888 0.0888
- 2.0 18 op cl -0.2585 0.2585
- 2.0 18 op br -0.3140 0.3140
- 2.0 18 op i -0.3297 0.3297
- 2.0 18 op si -0.5883 0.5883
- 2.0 18 o' o' 0.0000 0.0000
- 2.0 18 o' s -0.3386 0.3386
- 2.0 18 o' sh -0.3791 0.3791
- 2.0 18 o' sp -0.3024 0.3024
- 2.0 18 o' s' -0.3024 0.3024
- 1.0 1 o' p -0.8500 0.3500
- 2.0 18 o' h -0.4943 0.4943
- 2.0 18 o' f -0.0888 0.0888
- 2.0 18 o' cl -0.2585 0.2585
- 2.0 18 o' br -0.3140 0.3140
- 2.0 18 o' i -0.3297 0.3297
- 2.0 18 o' si -0.5883 0.5883
- 1.0 1 s s 0.0000 0.0000
- 2.0 18 s sh -0.0509 0.0509
- 2.0 18 s sp 0.0455 -0.0455
- 2.0 18 s s' 0.0455 -0.0455
- 2.0 18 s p -0.1600 0.1600
- 2.0 18 s h -0.1392 0.1392
- 2.0 18 s f 0.2380 -0.2380
- 2.0 18 s cl 0.0898 -0.0898
- 2.0 18 s br 0.0437 -0.0437
- 2.0 18 s i 0.0345 -0.0345
- 2.0 18 s si -0.2634 0.2634
- 2.0 18 sh sh 0.0000 0.0000
- 2.0 18 sh sp 0.0964 -0.0964
- 2.0 18 sh s' 0.0964 -0.0964
- 2.0 18 sh p -0.1032 0.1032
- 2.0 18 sh h -0.0787 0.0787
- 2.0 18 sh f 0.2794 -0.2794
- 2.0 18 sh cl 0.1392 -0.1392
- 2.0 18 sh br 0.0966 -0.0966
- 2.0 18 sh i 0.0889 -0.0889
- 2.0 18 sh si -0.2032 0.2032
- 2.0 18 sp sp 0.0000 0.0000
- 2.0 18 sp s' 0.0000 0.0000
- 2.0 18 sp p -0.2106 0.2106
- 2.0 18 sp h -0.1932 0.1932
- 2.0 18 sp f 0.2011 -0.2011
- 2.0 18 sp cl 0.0457 -0.0457
- 2.0 18 sp br -0.0034 0.0034
- 2.0 18 sp i -0.0140 0.0140
- 2.0 18 sp si -0.3172 0.3172
- 2.0 18 s' s' 0.0000 0.0000
- 2.0 18 s' p -0.2106 0.2106
- 2.0 18 s' h -0.1932 0.1932
- 2.0 18 s' f 0.2011 -0.2011
- 2.0 18 s' cl 0.0457 -0.0457
- 2.0 18 s' br -0.0034 0.0034
- 2.0 18 s' i -0.0140 0.0140
- 2.0 18 s' si -0.3172 0.3172
- 2.0 18 p p 0.0000 0.0000
- 2.0 18 p h 0.0356 -0.0356
- 2.0 18 p f 0.3869 -0.3869
- 2.0 18 p cl 0.2544 -0.2544
- 2.0 18 p br 0.2156 -0.2156
- 2.0 18 p i 0.2110 -0.2110
- 2.0 18 p si -0.1069 0.1069
- 1.3 4 h h 0.0 0.0
- 2.0 18 h f 0.3823 -0.3823
- 2.0 18 h cl 0.2404 -0.2404
- 2.0 18 h br 0.1978 -0.1978
- 2.0 18 h i 0.1923 -0.1923
- 1.0 1 h si 0.0200 -0.0200
- 1.3 4 f f 0.0 0.0
- 2.0 18 f cl -0.1589 0.1589
- 2.0 18 f br -0.2099 0.2099
- 2.0 18 f i -0.2234 0.2234
- 2.0 18 f si -0.4789 0.4789
- 1.3 4 cl cl 0.0 0.0
- 2.0 18 cl br -0.0507 0.0507
- 2.0 18 cl i -0.0623 0.0623
- 2.0 18 cl si -0.3598 0.3598
- 1.3 4 br br 0.0 0.0
- 2.0 18 br i -0.0110 0.0110
- 2.0 18 br si -0.3272 0.3272
- 1.3 4 i i 0.0 0.0
- 2.0 18 i si -0.3263 0.3263
- 2.0 18 si si 0.0000 0.0000
-
-#reference 1
-CVFF forcefield file in new format, converted from original format
-file shipped with Discover 2.6.0 / InsightII 1.1.0 / Insight 2.6
-September 1990
-@Author Biosym Technologies, Inc.
-@Date 13-December-90
-
-#reference 2
-Lone pair lp had incorrect mass of 0.001097.
-Bond increment for n2 cp had the wrong sign.
-@Author Jon Hurley
-@Date 13-December-90
-
-#reference 3
-Adding bond increments for ct, nt bonded to reasonable atoms.
-Adding bond increments for c5-o in furan
-Adding bond increments for c5-s in thiofuran
-In all cases using MOPAC charges as a guide, coupled with preexisting
-bond increments in CVFF which leave little flexibility.
-@Author Paul Saxe
-@Date 13-December-90
-
-#reference 4
-Parameters derived from diatomic bond length and stretching data from
-Gerhard Herzberg, "Spectra of Diatomic Molecules", New York, van
-Nostrand Reinholt Co, 1950 and from CRC Handbook of Chemistry and
-Physics, 54th Edition, 1973-1974.
-@Author Paul Saxe
-@Date 28-February-91
-
-#reference 5
-Angle parameters for azo groups from Don Mackay/Dave Haney at Biosym.
-The angle parameter force constants are only approximate. Note that
-CVFF has zero torsion parameters defined for these interactions, since
-they are linear. The zero forces the torsion to be skipped, which is
-needed since linear torsions are not well defined.
-@Author Paul Saxe
-@Date 28-February-91
-
-#reference 6
-Parameters for thiophene type sulfur derived by Kit Lau, Biosym.
-These parameters replace those in reference 3, which used c5 and s as
-the atoms types.
-@Author Kit Lau
-@Date 28-February-91
-
-#reference 7
-Parameters for thioketone type sulfur derived by Kit Lau, Biosym,
-partly derived from parameters given in S. Dasgupta and W. A. Goddard
-III, J. Chem. Phys. 90, 7207 (1989).
-@Author Kit Lau
-@Date 28-February-91
-
-#reference 8
-Changing parameters so that O in aromatic rings, e.g. furan, is "op"
-rather than "o". The parameters are not yet complete in this version
-and must be worked on in the future.
-@Author Paul Saxe
-@Date 28-February-91
-
-#reference 9
-Argon nonbond parameters from
-D. Brown and J.H.R. Clarke, "A comparison of constant energy, constant
-temperature and constant pressure ensembles in molecular dynamics
-simulations of atomic liquids", Molecular Physics, 51, 1243 (1984).
-@Author Paul Saxe
-@Date 28-February-91
-
-#reference 10
-Adding two bond increments: c5-n in analogy to cp-n, and c'-op the
-same as c'-o so that the charges can be assigned as the were in the
-past before some "o"'s became "op"'s. These increments are approximate.
-@Author Paul Saxe
-@Date 12-March-91
-
-#reference 11
-Adding zero increments for c' - c5 or cs bonds.
-@Author Paul Saxe
-@Date 19-March-91
-
-#reference 12
-Adding automatic parameters designed to set isocaynate (*-N=C=O) torsion to
-zero because it is linear.
-@Author Paul Saxe
-@Date 17-July-91
-
-#reference 13
-Changing the form of the out-of-plane automatic parameters to reflect
-the documentation.
-@Author Jon Hurley
-@Date 15-Oct-91
-
-#reference 14
-Adding in three new atom types: pz, oz and sz for catalysis to server
-as stubs for user modification. Currently there are simply parameters
-for silicate, copied directly from previous si and o parameters.
-@Author Paul Saxe
-@Date 07-Nov-91
-
-#reference 15
-Adding a torsion parametr, cp cp o c = 1.8 so that the rotation barrier
-around bond cp-o in anisole matches the experimental value ~3.0kcal/mole
-and the equilibrium geometry of anisole has torsion angle cp-cp-o-c =0
-@Author Shenghua Shi
-@Date 28-Feb-92
-
-#reference 16
-Adding a new bond increments: cp-o in analogy to cp-oh, but smaller (from cff91)
-@Author Shenghua Shi
-@Date 3-March-92
-
-#reference 17
-Changing torsion parameter, cp cp c cp, from 0, 0, 0, to 0.675, 4, 0,
-to fit the ab initio results (from polymer).
-@Author Shenghua Shi
-@Date 16-March-92
-
-#reference 18
-Automatic parameter assignment included
-@Author Shenghua Shi
-@Date 18-August-92
-
-#reference 19
-For conjugated systems
-@Author Shenghua Shi
-@Date 18-August-92
-
-#reference 20
-Atom type for Calcium ion - Ca++ has been changed to ca+
-@Author Shenghua Shi
-@Date 31-August-92
-
-#reference 21
-Atom type c" has been changed to c*
-@Author Shenghua Shi
-@Date 19-October-92
-
-#reference 22
-the auto torsion parameters for (* o_ o_ *) and (* o_ s_ *) changed
-from (1.00 3 ) to (5.00 2)
-@Author Shenghua Shi
-@Date 12-July-93
-
-#reference 23
-Atom type no for nitros has been added
-@Author Tom Thacher
-@Date 19-October-93
-
-#reference 24
-the atom types (c,co,c3m and c4m) equivalenced to cg
-@Author Shenghua Shi
-@Date 29-October-93
-
-#reference 25
-Atom type ospc and otip added.
-@Author Tom Thacher
-@Date 10-November-94
-
-#reference 26
-Changes for Catalysis2.0
-@Author Clive Freeman
-@Date 02-September-92
-
-#reference 27
-Changes for Catalysis2.0
-Metal parameters from T. Halicioglu and M. Pound, phys. stat. sol. (a) 30, 619, 1975
-@Author Clive Freeman
-@Date 02-September-92
-
-#reference 28
-Changes for Catalysis3.0
-Parameters for Potatssium, Magnesium and Fluorine and Equivalences
-For 1st Approximation Simulations
-@Author Consortium Development Effort
-@Date 07-June-93
-#end
-
-#reference 29
-@Author sml
-@Date 11-September-94
-Added Non-Bonded parameters for type (al)
-#end
-
-#reference 30
-@Author Shyamal Nath
-@Date 01-March-2002
-Added parameters for helium (he)
-#end
-
-
diff --git a/tools/msi2lmp/biosym_frc_files/cvff_aug.frc b/tools/msi2lmp/biosym_frc_files/cvff_aug.frc
deleted file mode 100644
index 9fcdd300688e0e1c03c81b02656a58c1a346ab60..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/biosym_frc_files/cvff_aug.frc
+++ /dev/null
@@ -1,5180 +0,0 @@
-!BIOSYM forcefield 1
-!ionic_elements
-! Ver Ref Element Type Charge Coordination Comment
-! --- --- ------- ---- ------ ------------ ----------------------------------------------
-! 1.0 1 Si sz 2.4 0 Tetrahedral Silicon in a Zeolite or Silicate
-! 1.0 1 O oz -1.2 0 Oxygen in a Zeolite or Silicate
-! 1.0 1 Al az 1.4 0 Tetrahedral Aluminum atom in zeolites
-! 1.0 1 P pz 3.4 0 Phosphorous atom in zeolites
-! 1.0 1 Ga ga 1.4 0 Gallium atom in zeolites
-! 1.0 1 Ge ge 2.4 0 Germanium atom in zeolites
-! 1.0 1 Ti tioc 1.6 6 Titanium (Octahedral) in zeolites
-! 1.0 1 Ti titd 2.4 0 Titanium (Tetrahedral) in zeolites
-! 1.0 1 Li li+ 1.0 0 Lithium ion in zeolites
-! 1.0 1 Na na+ 1.0 0 Sodium ion in zeolites
-! 1.0 1 K k+ 1.0 0 Potassium ion in zeolites
-! 1.0 1 Rb rb+ 1.0 0 Rubidium ion in zeolites
-! 1.0 1 Cs cs+ 1.0 0 Cesium ion in zeolites
-! 1.0 1 Mg mg2+ 2.0 0 Magnesium ion in zeolites
-! 1.0 1 Ca ca2+ 2.0 0 Calcium ion in zeolites
-! 1.0 1 Ba ba2+ 2.0 0 Barium ion in zeolites
-! 1.0 1 Cu cu2+ 2.0 0 Copper(II) ion in zeolites
-! 1.0 1 F f- -1.0 0 Fluoride ion in zeolites
-! 1.0 1 Cl cl- -1.0 0 Chloride ion in zeolites
-! 1.0 1 Br br- -1.0 0 Bromide ion in zeolites
-! 1.0 1 I i- -1.0 0 Iodide ion in zeolites
-! 1.0 1 S so4 2.8 0 Sulfur in sulphate ion to be used with oz
-!
-! 1.0 2 Si sy 4.0 0 Tetrahedral Silicon atom in Clays
-! 1.0 2 O oy -2.0 0 Oxygen atom in Clays
-! 1.0 2 Al ay 3.0 6 Octahedral Aluminum atom in Clays
-! 1.0 2 Al ayt 3.0 0 Tetrahedral Aluminum atom to be used with oy
-! 1.0 2 Na nac+ 1.0 0 Sodium ion in Clays
-! 1.0 2 Mg mg2c 2.0 0 Octahedral Magnesium ion in Clays
-! 1.0 2 Fe fe2c 2.0 0 Octahedral Fe(II) ion in clays
-! 1.0 2 Mn mn4c 4.0 0 Manganese (IV) ion to be used with oy
-! 1.0 2 Mn mn3c 3.0 0 Manganese (III) ion to be used with oy
-! 1.0 2 Co co2c 2.0 0 Cobalt (II) ion to be used with oy
-! 1.0 2 Ni ni2c 2.0 0 Nickel (II) ion to be used with oy
-! 1.0 2 Li lic+ 1.0 0 Lithium ion to be used with oy
-! 1.0 2 Pd pd2+ 2.0 0 Palladium(II)
-! 1.0 2 Ti ti4c 4.0 0 Titanium (Octahedral) to be used with oy
-! 1.0 2 Sr sr2c 2.0 0 Strontium ion to be used with oy
-! 1.0 2 Ca ca2c 2.0 0 Calcium ion to be used with oy
-! 1.0 2 Cl cly- -1.0 0 Chloride ion to be used with oy
-! 1.0 2 H hocl 1.0 0 Hydrogen in hydroxyl group in Clays
-! 1.0 2 P py 5.0 0 Phosphorous atom to be used with oy
-! 1.0 2 V vy 4.0 0 Tetrahedral Vanadium to be used with oy
-! 1.0 2 N nh4+ 1.0 0 United atom type for ammonium ion to be used with oy
-! 1.0 2 S so4y 6.0 0 Sulfur in sulphate ion to be used with oy
-!
-! 1.0 3 Li lioh 1.0 0 Lithium ion in water to be used with o*
-! 1.0 3 Na naoh 1.0 0 Sodium ion in water to be used with o*
-! 1.0 3 K koh -1.0 0 Potassium ion in water to be used with o*
-! 1.0 3 F foh -1.0 0 Fluoride ion in water to be used with o*
-! 1.0 3 Cl cloh -1.0 0 Chloride ion in water to be used with o*
-! 1.0 3 Be beoh 0.0 0 Beryllium (II) in water to be used with o*
-!
-! 1.0 4 Al al 0.0 0 Aluminium metal
-! 1.0 4 Na Na 0.0 0 Sodium metal
-! 1.0 4 Pt Pt 0.0 0 Platinum metal
-! 1.0 4 Pd Pd 0.0 0 Palladium metal
-! 1.0 4 Au Au 0.0 0 Gold metal
-! 1.0 4 Ag Ag 0.0 0 Silver metal
-! 1.0 4 Sn Sn 0.0 0 Tin metal
-! 1.0 4 K K 0.0 0 Potassium metal
-! 1.0 4 Li Li 0.0 0 Lithium metal
-! 1.0 4 Mo Mn 0.0 0 Molybdenum metal
-! 1.0 4 Fe Fe 0.0 0 Iron metal
-! 1.0 4 W W 0.0 0 Tungsten metal
-! 1.0 4 Ni Ni 0.0 0 Nickel metal
-! 1.0 4 Cr Cr 0.0 0 Chromium metal
-! 1.0 4 Cu Cu 0.0 0 Copper metal
-! 1.0 4 Pb Pb 0.0 0 Lead metal
-!
-!end_ionic_elements
-!
-!*******************************************************************!
-! !
-! This is a modified version of cvff forcefield which includes !
-! Many new atom types for simulations of zeolites and !
-! related compounds. While every effort has been made to insure !
-! reliability of this forcefield, many of the parameters for this !
-! forcefield are still going under extensive testing. Please !
-! report both successful applications and problems with this !
-! forcefield to: !
-! !
-! !
-! Biosym Technologies !
-! 9685 Scranton Road !
-! San Diego, CA 92121, USA !
-! !
-! or through e-mail to: !
-! !
-! mssup@biosym.com !
-! !
-! !
-! Also please note that the parameters for the above potential !
-! types were derived using Ewald summation and with no bonding !
-! between the above atom types. If manual assignment of atom !
-! typing is required, you must additionally remove the covalent !
-! bonds between atoms of the above types and always use Ewald !
-! summation method for summing the Coulombic terms. !
-! !
-! Thank you very much indeed !
-! !
-!*******************************************************************!
-!
-!
-#version cvff.frc 1.2 13-Dec-90
-#version cvff.frc 1.3 28-Feb-91
-#version cvff.frc 1.4 12-Mar-91
-#version cvff.frc 1.5 19-Mar-91
-#version cvff.frc 1.6 17-Jul-91
-#version cvff.frc 1.7 15-Oct-91
-#version cvff.frc 1.8 07-Nov-91
-#version cvff.frc 1.9 09-Mar-92
-#version cvff.frc 2.0 22-Jul-92
-#version cvff.frc 3.0 29-Jul-93
-#version cvff.frc 3.1 26-Aug-94
-#version cvff.frc 3.2 14-Nov-94
-#version cvff.frc 3.3 07-Dec-94
-#version cvff.frc 3.4 15-Dec-94
-
-
-! Currently Insight does not handle version numbers on lines correctly.
-! It uses the first occurence of a line, so when making changes you
-! can either comment the original out temporarily or put the correct
-! line first.
-
-
-
-#define cvff_nocross
-
-> This is the new format version of the cvff forcefield
-
-!Ver Ref Function Label
-!---- --- --------------------------------- ------
- 2.0 18 atom_types cvff
- 1.0 1 equivalence cvff
- 2.0 18 auto_equivalence cvff_auto
- 1.0 1 hbond_definition cvff
- 2.0 18 morse_bond cvff cvff_auto
- 2.0 18 quadratic_angle cvff cvff_auto
- 2.0 18 torsion_1 cvff cvff_auto
- 2.0 18 out_of_plane cvff cvff_auto
- 1.0 1 nonbond(12-6) cvff
-
-
-#define cvff_nocross_nomorse
-
-> This is the new format version of the cvff forcefield
-
-!Ver Ref Function Label
-!---- --- --------------------------------- ------
- 2.0 18 atom_types cvff
- 1.0 1 equivalence cvff
- 2.0 18 auto_equivalence cvff_auto
- 1.0 1 hbond_definition cvff
- 2.0 18 quadratic_bond cvff cvff_auto
- 2.0 18 quadratic_angle cvff cvff_auto
- 2.0 18 torsion_1 cvff cvff_auto
- 2.0 18 out_of_plane cvff cvff_auto
- 1.0 1 nonbond(12-6) cvff
-
-
-#define cvff
-
-> This is the new format version of the cvff forcefield
-
-!Ver Ref Function Label
-!---- --- --------------------------------- ------
- 2.0 18 atom_types cvff
- 1.0 1 equivalence cvff
- 2.0 18 auto_equivalence cvff_auto
- 1.0 1 hbond_definition cvff
- 2.0 18 morse_bond cvff cvff_auto
- 2.0 18 quadratic_angle cvff cvff_auto
- 2.0 18 torsion_1 cvff cvff_auto
- 2.0 18 out_of_plane cvff cvff_auto
- 1.0 1 bond-bond cvff
- 1.0 1 bond-angle cvff
- 1.0 1 angle-angle-torsion_1 cvff
- 1.0 1 out_of_plane-out_of_plane cvff
- 1.0 1 angle-angle cvff
- 1.0 1 nonbond(12-6) cvff
-
-
-
-#define cvff_nomorse
-
-> This is the new format version of the cvff forcefield
-
-!Ver Ref Function Label
-!---- --- --------------------------------- ------
- 2.0 18 atom_types cvff
- 1.0 1 equivalence cvff
- 2.0 18 auto_equivalence cvff_auto
- 1.0 1 hbond_definition cvff
- 2.0 18 quadratic_bond cvff cvff_auto
- 2.0 18 quadratic_angle cvff cvff_auto
- 2.0 18 torsion_1 cvff cvff_auto
- 2.0 18 out_of_plane cvff cvff_auto
- 1.0 1 bond-bond cvff
- 1.0 1 bond-angle cvff
- 1.0 1 angle-angle-torsion_1 cvff
- 1.0 1 out_of_plane-out_of_plane cvff
- 1.0 1 angle-angle cvff
- 1.0 1 nonbond(12-6) cvff
-
-#define cvff_aug
-
-> This specifes the use of the ionic parameter types
-
-!Ver Ref Function Label
-!---- --- --------------------------------- ------
- 2.0 18 atom_types cvff
- 1.0 1 nonbond(12-6) cvff
-
-
-#atom_types cvff
-
-> Atom type definitions for any variant of cvff
-> Masses from CRC 1973/74 pages B-250.
-
-!Ver Ref Type Mass Element Connections Comment
-!---- --- ---- ---------- ------- -----------------------------------------
- 1.0 1 h 1.007970 H 1 Hydrogen bonded to C. Masses from CRC 1973/74 pages B-250.
- 1.0 1 d 2.014000 H 1 General Deuterium
- 1.0 1 hn 1.007970 H 1 Hydrogen bonded to N
- 1.0 1 ho 1.007970 H 1 Hydrogen bonded to O
- 1.0 1 hp 1.007970 H 1 Hydrogen bonded to P
- 1.0 1 hs 1.007970 H 1 Hydrogen bonded to S
- 1.0 1 h* 1.007970 H 1 Hydrogen in water molecule
- 1.0 1 h$ 1.007970 H 1 Hydrogen atom for automatic parameter assignment
- 1.0 1 lp 0.001097 L 1 Lone Pair
- 1.1 2 lp 1.000000 L 1 Lone Pair
- 2.0 18 h+ 1.007970 H 1 Charged hydrogen in cations
- 2.0 18 hc 1.007970 H 1 Hydrogen bonded to carbon
- 2.0 18 hi 1.007970 H 1 Hydrogen in charged imidazole ring
- 2.0 18 hw 1.007970 H 1 Hydrogen in water
- 2.0 18 dw 2.014000 D 1 Deuterium in heivy water
- 1.0 1 c 12.011150 C 4 Sp3 aliphatic carbon
- 1.0 1 cg 12.011150 C 4 Sp3 alpha carbon in glycine
- 1.0 1 c' 12.011150 C 3 Sp2 carbon in carbonyl (C=O) group
- 2.0 21 c* 12.011150 C 3 Carbon in carbonyl group, non_amides
- 2.0 18 c" 12.011150 C 3 Carbon in carbonyl group, non_amides
- 1.0 1 cp 12.011150 C 3 Sp2 aromatic carbon (partial double bonds)
- 1.0 1 cr 12.011150 C 3 Carbon in guanidinium group (HN=C(NH2)2)
- 2.0 18 c+ 12.011150 C 3 C in guanidinium group
- 1.0 1 c- 12.011150 C 3 Carbon in charged carboxylate (COO-) group
- 1.0 1 ca 12.011150 C 4 General amino acid alpha carbon (sp3)
- 1.0 1 c3 12.011150 C 4 Sp3 carbon in methyl (CH3) group
- 1.0 1 cn 12.011150 C 4 Sp3 Carbon bonded to N
- 1.0 1 c2 12.011150 C 4 Sp3 carbon bonded to 2 H's, 2 heavy atoms
- 1.0 1 c1 12.011150 C 4 Sp3 carbon bonded to 1 H, 3 Heavy atoms
- 1.0 1 c5 12.011150 C 3 Sp2 aromatic carbon in five membered ring
- 1.3 6 cs 12.011150 C 3 Sp2 carbon involved in thiophene
- 1.0 1 c= 12.011150 C 3 Non aromatic end doubly bonded carbon
- 2.0 19 c=1 12.011150 C 3 Non aromatic, next to end doubly bonded carbon
- 2.0 19 c=2 12.011150 C 3 Non aromatic doubly bonded carbon
- 1.0 1 ct 12.011150 C 2 Sp carbon involved in triple bond
- 1.0 1 ci 12.011150 C 3 Aromatic carbon in a charged imidazole ring (HIS+)
- 1.0 1 c$ 12.011150 C 4 Carbon atom for automatic parameter assignment
- 2.0 18 co 12.011150 C 4 Sp3 carbon in acetals
- 2.0 18 c3m 12.011150 C 4 Sp3 carbon in 3-membered ring
- 2.0 18 c4m 12.011150 C 4 Sp3 carbon in 4-membered ring
- 2.0 18 coh 12.011150 C 4 Sp3 carbon in acetals with hydrogen
- 2.0 18 c3h 12.011150 C 4 Sp3 carbon in 3-membered ring with hydrogens
- 2.0 18 c4h 12.011150 C 4 Sp3 carbon in 4-membered ring with hydrogens
- 2.0 18 ci 12.011150 C 3 Sp2 aromatic carbon in charged imidazole ring (His+)
- 1.0 1 n 14.006700 N 3 Sp2 nitrogen with 1 H, 2 heavy atoms (amide group)
- 3.0 22 no 14.006700 N 3 Sp2 nitrogen in nitro group
- 1.0 1 n2 14.006700 N 3 Sp2 nitrogen (NH2 in the guanidinium group (HN=C(NH2)2))
- 1.0 1 np 14.006700 N 2 Sp2 aromatic nitrogen (partial double bonds)
- 1.0 1 n3 14.006700 N 3 Sp3 nitrogen with three substituents
- 1.0 1 n4 14.006700 N 4 Sp3 nitrogen with four substituents
- 1.0 1 n= 14.006700 N 2 Non aromatic end double bonded nitrogen
- 2.0 19 n=1 14.006700 N 2 Non aromatic, next to end doubly bonded carbon
- 2.0 19 n=2 14.006700 N 2 Non aromatic doubly bonded nitrogen
- 1.0 1 nt 14.006700 N 1 Sp nitrogen involved in triple bond
- 1.3 4 nz 14.006700 N 1 Sp nitrogen in N2
- 1.0 1 n1 14.006700 N 3 Sp2 nitrogen in charged arginine
- 1.0 1 ni 14.006700 N 3 Sp2 nitrogen in a charged imidazole ring (HIS+)
- 1.0 1 n$ 14.006700 N 3 Nitrogen atom for automatic parameter assignment
- 2.0 18 na 14.006700 N 3 Sp3 nitrogen in amines
- 2.0 18 n3m 14.006700 N 3 Sp3 nitrogen in 3- membered ring
- 2.0 18 n4m 14.006700 N 3 Sp3 nitrogen in 4- membered ring
- 2.0 18 n3n 14.00670 N 3 Sp2 nitrogen in 3- membered ring
- 2.0 18 n4n 14.00670 N 3 Sp2 nitrogen in 4- membered ring
- 2.0 18 nb 14.006700 N 3 sp2 nitrogen in aromatic amines
- 2.0 18 nn 14.006700 N 3 sp2 nitrogen in aromatic amines
- 2.0 18 npc 14.006700 N 3 sp2 nitrogen in 5- or 6- membered ring bonded to a heavy atom
- 2.0 18 nh 14.006700 N 3 sp2 nitrogen in 5-or 6- membered ring with hydrogen attached
- 2.0 18 nho 14.006700 N 3 sp2 nitrogen in 6- membered ring next to a carbonyl group and with a hydrogen
- 2.0 18 nh+ 14.006700 N 3 protonated nitrogen in 6- membered ring with hydrogen attached
- 2.0 18 n+ 14.006700 N 4 sp3 nitrogen in protonated amines
- 2.0 18 nr 14.006700 N 3 sp2 nitrogen (NH2) in guanidinium group (HN=C(NH2)2)
- 1.0 1 o' 15.999400 O 1 Oxygen in carbonyl (C=O) group
- 1.0 1 o 15.999400 O 2 sp3 oxygen in ether or ester groups
- 1.0 1 o- 15.999400 O 1 Oxygen in charged carboxylate (COO-) group
- 1.0 1 oh 15.999400 O 2 Oxygen in hydroxyl (OH) group
- 1.0 1 o* 15.999400 O 2 Oxygen in water molecule
- 1.3 8 op 15.999400 O 2 Oxygen in aromatic rings. e.g. furan
- 1.0 1 of 15.999400 O 2 Oxygen in
- 1.0 1 o$ 15.999400 O 2 Oxygen atom for automatic parameter assignment
- 2.0 18 oc 15.999400 O 2 sp3 oxygen in ether or acetals
- 2.0 18 oe 15.999400 O 2 sp3 oxygen in ester
- 2.0 18 o3e 15.999400 O 2 sp3 oxygen in three membered ring
- 2.0 18 o4e 15.999400 O 2 sp3 oxygen in four membered ring
- 1.0 1 s 32.064000 S 2 Sulfur in methionine (C-S-C) group
- 1.0 1 s1 32.064000 S 2 Sulfur involved in S-S disulfide bond
- 1.0 1 sh 32.064000 S 2 Sulfur in sulfhydryl (-SH) group
- 1.3 6 sp 32.064000 S 2 Sulfur in thiophene
- 1.3 7 s' 32.064000 S 2 Sulfur in thioketone (>C=S) group
- 1.0 1 s$ 32.064000 S 2 Sulfur atom for automatic parameter assignment
- 2.0 18 sc 32.064000 S 2 sp3 sulfur in methionines (C-S-C) group
- 2.0 18 s3e 32.06400 S 2 Sulfur in three membered ring
- 2.0 18 s4e 32.06400 S 2 Sulfur in four membered ring
- 2.0 18 s- 32.064000 S 1 Sulfur bonded to something then bonded to another partial double O or S
- 1.0 1 p 30.973800 P 4 General phosphorous atom
- 1.0 1 p$ 30.973800 P 4 Phosphorous atom for automatic parameter assignment
- 2.0 18 ca+ 40.079800 Ca 0 Calcium ion - Ca++, mass = mass of Ca - 2*electron mass.
- 1.0 1 f 18.998400 F 1 Fluorine bonded to a carbon
- 1.0 1 cl 35.453000 Cl 1 Chlorine bonded to a carbon
- 1.0 1 br 79.909000 Br 1 Bromine bonded to a carbon
- 1.3 4 i 126.9045 I 1 Covalently bound Iodine
- 1.0 1 si 28.086000 Si 4 Silicon atom (General)
- 1.0 1 nu 12.000000 H 0 NULL atom for relative free energy
- 1.0 1 Cl 35.453000 Cl 1 Chloride ion Cl-
- 1.0 1 Br 79.904000 Br 1 Bromide ion Br-
- 1.0 1 Na 22.989800 Na 1 Sodium ion
- 1.3 9 ar 39.948 Ar 0 Argon
- 3.1 23 sz 28.086000 Si 1 Silicon atom in zeolites
- 3.2 24 sy 28.086000 Si 1 Tetrahedral Silicon atom in Clays
- 3.1 23 oz 15.999400 O 1 Oxygen atom in zeolites
- 3.2 24 oy 15.999400 O 1 Oxygen atom in Clays
- 3.1 23 az 26.981539 Al 1 Tetrahedral Aluminum atom in zeolites
- 3.2 24 ay 26.981539 Al 1 Octahedral Aluminum atom in Clays
- 3.2 34 ayt 26.981539 Al 1 Tetrahedral Aluminum atom to be used with oy
- 3.1 23 pz 30.973800 P 1 Phosphorous atom in zeolites
- 3.1 34 py 30.973800 P 1 Phosphorous atom to be used with oy
- 3.1 23 ga 69.723000 Ga 1 Gallium atom in zeolites
- 3.1 23 ge 72.610000 Ge 1 Germanium atom in zeolites
- 3.1 23 tioc 47.880000 Ti 1 Titanium (Octahedral) in zeolites
- 3.1 35 ti4c 47.880000 Ti 1 Titanium (Octahedral) to be used with oy
- 3.1 23 titd 47.880000 Ti 1 Titanium (Tetrahedral) in zeolites
- 3.1 23 li+ 6.941000 Li 1 Lithium ion in zeolites
- 3.3 25 lic+ 6.941000 Li 1 Lithium ion to be used with oy in Clays
- 3.4 30 lioh 6.941000 Li 1 Lithium ion in water to be used with o*
- 3.1 23 na+ 22.989800 Na 1 Sodium ion in zeolites
- 3.2 24 nac+ 22.989800 Na 1 Sodium ion in Clays
- 3.4 30 naoh 22.989800 Na 1 Sodium ion in water to be used with o*
- 3.1 23 k+ 39.098300 K 1 Potassium ion in zeolites
- 3.4 30 koh 39.098300 K 1 Potassium ion in water to be used with o*
- 3.1 23 rb+ 85.467800 Rb 1 Rubidium ion in zeolites
- 3.1 23 cs+ 132.905430 Cs 1 Cesium ion in zeolites
- 3.1 36 nh4+ 14.006740 N 1 United atom type for ammonium ion to be used with oy
- 3.1 23 mg2+ 24.305000 Mg 1 Magnesium ion in zeolites
- 3.2 24 mg2c 24.305000 Mg 1 Octahedral Magnesium ion in Clays
- 3.3 25 mn4c 54.938050 Mn 1 Manganese (IV) ion to be used with oy in Clays
- 3.3 25 mn3c 54.938050 Mn 1 Manganese (III) ion to be used with oy in Clays
- 3.3 25 co2c 58.933200 Co 1 Cobalt (II) ion to be used with oy in Clays
- 3.3 25 ni2c 58.690000 Ni 1 Nickel (II) ion to be used with oy in Clays
- 3.1 23 ca2+ 40.078000 Ca 1 Calcium ion in zeolites
- 3.1 35 ca2c 40.078000 Ca 1 Calcium ion to be used with oy in Clays
- 3.1 35 sr2c 87.620000 Sr 1 Strontium ion to be used with oy in Clays
- 3.1 23 ba2+ 137.327000 Ba 1 Barium ion in zeolites
- 3.1 23 cu2+ 63.546000 Cu 1 Copper(II) ion in zeolites
- 3.2 24 fe2c 55.847000 Fe 1 Octahedral Fe(II) ion in clays
- 3.1 26 f- 18.998403 F 1 Fluoride ion in zeolites
- 3.4 33 beoh 9.012182 Be 4 Beryllium (II) in water to be used with o*
- 3.4 30 foh 18.998400 F 1 Fluoride ion in water to be used with o*
- 3.1 23 cl- 35.452700 Cl 1 Chloride ion in zeolites
- 3.4 30 cloh 35.452700 Cl 1 Chloride ion in water to be used with o*
- 3.4 36 cly- 35.452700 Cl 1 Chloride ion to be used with oy in Clays
- 3.1 23 br- 79.904000 Br 1 Bromide ion in zeolites
- 3.1 23 i- 126.904470 I 1 Iodide ion in zeolites
- 3.1 23 so4 32.066000 S 1 Sulfur in sulphate ion to be used with oz
- 3.1 36 so4y 32.066000 S 1 Sulfur in sulphate ion to be used with oy in Clays
- 3.2 24 hocl 1.008000 H 1 Hydrogen in hydroxyl group in Clays
- 3.2 27 pd2+ 106.4200 Pd 4 Palladium(II)
- 3.2 34 vy 50.941500 V 4 Tetrahedral Vanadium to be used with oy
- 2.1 26 al 26.982000 Al 0 Aluminium metal
- 2.1 26 Na 22.990000 Na 0 Sodium metal
- 2.1 26 Pt 195.090000 Pt 0 Platinum metal
- 2.1 26 Pd 106.400000 Pd 0 Palladium metal
- 2.1 26 Au 196.967000 Au 0 Gold metal
- 2.1 26 Ag 107.868000 Ag 0 Silver metal
- 2.1 26 Sn 118.690000 Sn 0 Tin metal
- 2.1 26 K 39.102000 K 0 Potassium metal
- 2.1 26 Li 6.940000 Li 0 Lithium metal
- 2.1 26 Mo 95.940000 Mo 0 Molybdenum metal
- 2.1 26 Fe 55.847000 Fe 0 Iron metal
- 2.1 26 W 183.850000 W 0 Tungsten metal
- 2.1 26 Ni 58.710000 Ni 0 Nickel metal
- 2.1 26 Cr 51.996000 Cr 0 Chromium metal
- 2.1 26 Cu 63.546000 Cu 0 Copper metal
- 2.1 26 Pb 207.200000 Pb 0 Lead metal
-
-
-
-#equivalence cvff
-
-> Equivalence table for any variant of cvff
-
-! Equivalences
-! -----------------------------------------
-!Ver Ref Type NonB Bond Angle Torsion OOP
-!---- --- ---- ---- ---- ----- ------- ----
- 1.0 1 h h h h h h
- 1.0 1 d h h h h h
- 1.0 1 hp h h h h h
- 2.0 18 hc h h h h h
- 1.0 1 hs h hs hs hs hs
- 1.0 1 hn hn hn hn hn hn
- 1.0 1 ho hn ho ho ho ho
- 2.0 18 hi hn hn hn hn hn
- 2.0 18 h+ hn hn hn hn hn
- 1.0 1 h* h* h* h* h* h*
- 2.0 18 hw h* h* h* h* h*
- 2.0 18 dw h* h* h* h* h*
- 1.0 1 h$ h$ h$ h$ h$ h$
- 1.0 1 lp h lp h h h
- 1.0 1 c c c c c c
- 2.0 18 co c c c c c
- 2.0 18 c3m c c c c c
- 2.0 18 c4m c c c c c
- 2.0 18 coh cg c c c c
- 2.0 18 c3h cg c c c c
- 2.0 18 c4h cg c c c c
- 1.0 1 cg cg c c c c
- 1.0 1 ca cg c c c c
- 1.0 1 cn cg c c c c
- 1.0 1 c3 cg c c c c
- 1.0 1 c2 cg c c c c
- 1.0 1 c1 cg c c c c
- 1.0 1 c' c' c' c' c' c'
- 2.0 18 c" c' c' c' c' c'
- 2.0 21 c* c' c' c' c' c'
- 1.0 1 cp c' cp cp cp cp
- 1.0 1 c5 c' c5 c5 cp cp
- 1.3 6 cs c' cs cs cs cs
- 1.0 1 cr c' cr c' cr c'
- 2.0 18 c+ c' cr c' cr c'
- 1.0 1 c- c' c' c' c' c'
- 1.0 1 c= c' c= c= c= c=
- 2.0 19 c=1 c' c=1 c= c=1 c=
- 2.0 19 c=2 c' c=2 c= c=2 c=
- 1.0 1 ct c' ct ct ct ct
- 1.0 1 ci c' ci c5 cp cp
- 1.0 1 c$ c$ c$ c$ c$ c$
- 1.0 1 n n n n n n
- 3.0 22 no n no no no no
- 2.0 18 n3n n n n n n
- 2.0 18 n4n n n n n n
- 1.0 1 n2 n n2 n n2 n2
- 1.0 1 n3 n n3 n3 n3 n3
- 2.0 18 na n n3 n3 n3 n3
- 2.0 18 n3m n n3 n3 n3 n3
- 2.0 18 n4m n n3 n3 n3 n3
- 1.0 1 n4 n n4 n3 n3 n3
- 2.0 18 n+ n n4 n3 n3 n3
- 2.0 18 nn n n3 n3 n3 n3
- 2.0 18 nb n n3 n3 n3 n3
- 1.0 1 np n np np np np
- 1.0 1 n= n n= np np np
- 2.0 19 n=1 n n=1 np np np
- 2.0 19 n=2 n n=2 np np np
- 1.0 1 nt n nt nt nt nt
- 1.3 4 nz n nz nz nz nz
- 1.0 1 n1 n n1 n n n
- 1.0 1 ni n ni np np np
- 2.0 18 nh n np np np np
- 2.0 18 npc n np np np np
- 2.0 18 nho n np np np np
- 2.0 18 nh+ n nh+ np np np
- 2.0 18 nr n n2 n2 n2 n2
- 1.0 1 n$ n$ n$ n$ n$ n$
- 1.0 1 o' o' o' o' o' o'
- 1.0 1 o o' o o o o'
- 1.0 1 o- o' o- o- o' o'
- 1.0 1 oh o' oh o o o'
- 1.0 1 o* o* o* o* o* o*
- 1.3 8 op o' op op op op
- 1.0 1 of o' oh o of o'
- 1.0 1 o$ o$ o$ o$ o$ o$
- 2.0 18 oc o' o o o o'
- 2.0 18 oe o' o o o o'
- 2.0 18 o3e o' o o o o'
- 2.0 18 o4e o' o o o o'
- 1.0 1 s s s s s s
- 1.0 1 s1 s s s s s
- 1.0 1 sh s sh sh sh sh
- 1.3 7 s' s' s' s' s' s'
- 1.3 6 sp s' sp sp sp sp
- 1.0 1 s$ s$ s$ s$ s$ s$
- 2.0 18 sc s s s s s
- 2.0 18 s3e s s s s s
- 2.0 18 s4e s s s s s
- 1.0 1 p p p p p p
- 1.0 1 p$ p$ p$ p$ p$ p$
- 1.0 1 ca+ ca+ ca+ ca+ ca+ ca+
- 1.0 1 f f f f f f
- 1.3 4 i i i i i i
- 1.0 1 cl cl cl cl cl cl
- 1.0 1 br br br br br br
- 1.0 1 si si si si si si
- 1.0 1 nu nu nu nu nu nu
- 1.0 1 Cl Cl Cl Cl Cl Cl
- 1.0 1 Br Br Br Br Br Br
- 1.0 1 Na Na Na Na Na Na
- 1.3 9 ar ar ar ar ar ar
- 3.1 23 sz sz sz sz sz sz
- 3.2 24 sy sy sy sy sy sy
- 3.1 23 oz oz oz oz oz oz
- 3.2 24 oy oy oy oy oy oy
- 3.1 23 az az az az az az
- 3.2 24 ay ay ay ay ay ay
- 3.1 23 pz pz pz pz pz pz
- 3.1 23 ga ga ga ga ga ga
- 3.1 23 ge ge ge ge ge ge
- 3.1 23 tioc tioc tioc tioc tioc tioc
- 3.1 23 titd titd titd titd titd titd
- 3.1 23 li+ li+ li+ li+ li+ li+
- 3.1 23 na+ na+ na+ na+ na+ na+
- 3.2 24 nac+ nac+ nac+ nac+ nac+ nac+
- 3.1 23 k+ k+ k+ k+ k+ k+
- 3.1 23 rb+ rb+ rb+ rb+ rb+ rb+
- 3.1 23 cs+ cs+ cs+ cs+ cs+ cs+
- 3.1 23 mg2+ mg2+ mg2+ mg2+ mg2+ mg2+
- 3.2 24 mg2c mg2c mg2c mg2c mg2c mg2c
- 3.3 25 mn4c mn4c mn4c mn4c mn4c mn4c
- 3.3 25 mn3c mn3c mn3c mn3c mn3c mn3c
- 3.3 25 co2c co2c co2c co2c co2c co2c
- 3.3 25 ni2c ni2c ni2c ni2c ni2c ni2c
- 3.3 25 lic+ lic+ lic+ lic+ lic+ lic+
- 3.1 23 ca2+ ca2+ ca2+ ca2+ ca2+ ca2+
- 3.1 23 ba2+ ba2+ ba2+ ba2+ ba2+ ba2+
- 3.1 23 cu2+ cu2+ cu2+ cu2+ cu2+ cu2+
- 3.2 24 fe2c fe2c fe2c fe2c fe2c fe2c
- 3.1 26 f- f- f- f- f- f-
- 3.1 23 cl- cl- cl- cl- cl- cl-
- 3.1 23 br- br- br- br- br- br-
- 3.1 23 i- i- i- i- i- i-
- 3.1 23 so4 so4 so4 so4 so4 so4
- 3.1 34 ayt ayt ayt ayt ayt ayt
- 3.1 34 py py py py py py
- 3.1 34 vy vy vy vy vy vy
- 3.1 35 ti4c ti4c ti4c ti4c ti4c ti4c
- 3.1 35 ca2c ca2c ca2c ca2c ca2c ca2c
- 3.1 36 cly- cly- cly- cly- cly- cly-
- 3.1 36 nh4+ nh4+ nh4+ nh4+ nh4+ nh4+
- 3.1 36 so4y so4y so4y so4y so4y so4y
- 3.1 35 sr2c sr2c sr2c sr2c sr2c sr2c
- 3.2 24 hocl hocl hocl hocl hocl hocl
- 3.2 27 pd2+ pd2+ pd2+ pd2+ pd2+ pd2+
- 3.4 30 lioh lioh lioh lioh lioh lioh
- 3.4 30 naoh naoh naoh naoh naoh naoh
- 3.4 30 koh koh koh koh koh koh
- 3.4 30 foh foh foh foh foh foh
- 3.4 30 cloh cloh cloh cloh cloh cloh
- 3.4 33 beoh beoh beoh beoh beoh beoh
- 2.1 26 al si al si si si
- 2.1 26 Pt Pt Br c c c
- 2.1 26 Pd Pd Br c c c
- 2.1 26 Au Au Br c c c
- 2.1 26 Ag Ag Br c c c
- 2.1 26 Sn Na Br c c c
- 2.1 26 K Pb Br c c c
- 2.1 26 Li Li Br c c c
- 2.1 26 Mo Mo Br c c c
- 2.1 26 Fe Fe Br c c c
- 2.1 26 W W Br c c c
- 2.1 26 Ni Ni Br c c c
- 2.1 26 Cr Cr Br c c c
- 2.1 26 Cu Cu Br c c c
- 2.1 26 Pb Pb Br c c c
-
-
-
-#auto_equivalence cvff_auto
-
-! Equivalences
-! -----------------------------------------
-!Ver Ref Type NonB Bond Bond Angle Angle Torsion Torsion OOP OOP
-! Inct End atom Apex atom End Atoms Center Atoms End Atom Center Atom
-!---- --- ---- ---- ------ ---- ---------- --------- --------- ----------- -------- -----------
- 2.0 18 h h h h_ h_ h_ h_ h_ h_ h_
- 2.0 18 d h h h_ h_ h_ h_ h_ h_ h_
- 2.0 18 hc h h h_ h_ h_ h_ h_ h_ h_
- 2.0 18 hp h h h_ h_ h_ h_ h_ h_ h_
- 2.0 18 hs h hs h_ h_ h_ h_ h_ h_ h_
- 2.0 18 hn hn hn h_ h_ h_ h_ h_ h_ h_
- 2.0 18 hi hn hn h_ h_ h_ h_ h_ h_ h_
- 2.0 18 h+ hn hn h_ h_ h_ h_ h_ h_ h_
- 2.0 18 ho hn ho h_ h_ h_ h_ h_ h_ h_
- 2.0 18 h* h* h* h_ h_ h_ h_ h_ h_ h_
- 2.0 18 hw h* h* h_ h_ h_ h_ h_ h_ h_
- 2.0 18 dw h* h* h_ h_ h_ h_ h_ h_ h_
- 2.0 18 lp h lp h_ h_ h_ h_ h_ h_ h_
- 2.0 18 c c c c_ c_ c_ c_ c_ c_ c_
- 2.0 18 co c c c_ c_ c_ c_ c_ c_ c_
- 2.0 18 c3m c c c3m_ c3m_ c3m_ c_ c_ c_ c_
- 2.0 18 c4m c c c4m_ c4m_ c4m_ c_ c_ c_ c_
- 2.0 18 coh cg c c_ c_ c_ c_ c_ c_ c_
- 2.0 18 c3h cg c c3m_ c3m_ c3m_ c_ c_ c_ c_
- 2.0 18 c4h cg c c4m_ c4m_ c4m_ c_ c_ c_ c_
- 2.0 18 cg cg c c_ c_ c_ c_ c_ c_ c_
- 2.0 18 ca cg c c_ c_ c_ c_ c_ c_ c_
- 2.0 18 cn cg c c_ c_ c_ c_ c_ c_ c_
- 2.0 18 c3 cg c c_ c_ c_ c_ c_ c_ c_
- 2.0 18 c2 cg c c_ c_ c_ c_ c_ c_ c_
- 2.0 18 c1 cg c c_ c_ c_ c_ c_ c_ c_
- 2.0 18 ci c' ci ci_ c_ cp_ c_ cp_ c_ cp_
- 2.0 21 c* c' c' c'_ c_ c'_ c_ c'_ c_ c'_
- 2.0 18 c" c' c' c'_ c_ c'_ c_ c'_ c_ c'_
- 2.0 18 c' c' c' c'_ c_ c'_ c_ c'_ c_ c'_
- 2.0 18 cp c' cp cp_ c_ cp_ c_ cp_ c_ cp_
- 2.0 18 c5 c' c5 cp_ c_ cp_ c_ cp_ c_ cp_
- 2.0 18 cs c' cs cp_ c_ cp_ c_ cp_ c_ cp_
- 2.0 18 cr c' cr cr_ c_ c'_ c_ c=_3 c_ c'_
- 2.0 18 c+ c' cr cr_ c_ c'_ c_ c+_ c_ c'_
- 2.0 18 c- c' c' c'_ c_ c'_ c_ c'_ c_ c'_
- 2.0 18 c= c' c= c=_3 c_ c=_ c_ c=_3 c_ c=_
- 2.0 19 c=1 c' c= c=_1 c_ c=_ c_ c=_1 c_ c=_
- 2.0 19 c=2 c' c= c=_2 c_ c=_ c_ c=_2 c_ c=_
- 2.0 18 ct c' ct ct_ c_ ct_ c_ ct_ c_ ct_
- 2.0 18 na n n3 na_ n_ na_ n_ na_ n_ na_
- 2.0 18 n3 n n3 na_ n_ na_ n_ na_ n_ na_
- 2.0 18 n3m n n3 n3m_ n3m_ n3m_ n_ na_ n_ na_
- 2.0 18 n4m n n3 n4m_ n4m_ n4m_ n_ na_ n_ na_
- 2.0 18 np n np np_ n_ np_ n_ np_ n_ np_
- 2.0 18 npc n np np_ n_ np_ n_ np_ n_ np_
- 2.0 18 nh n np np_ n_ np_ n_ np_ n_ np_
- 2.0 18 nho n np np_ n_ np_ n_ np_ n_ np_
- 2.0 18 nh+ n nh+ np_ n_ np_ n_ np_ n_ np_
- 2.0 18 ni n ni ni_ n_ np_ n_ np_ n_ np_
- 2.0 18 nn n n3 na_ n_ n_ n_ n_ n_ n_
- 2.0 18 nb n n3 np_ n_ n_ n_ n_ n_ n_
- 2.0 18 n+ n n4 n+_ n_ na_ n_ na_ n_ na_
- 2.0 18 n4 n n4 n+_ n_ na_ n_ na_ n_ na_
- 2.0 18 n n n n_ n_ n_ n_ n_ n_ n_
- 3.0 22 no n n n_ n_ n_ n_ n_ n_ n_
- 2.0 18 n3n n n n3m_ n3m_ n3m_ n_ n3n_ n_ n_
- 2.0 18 n4n n n n4m_ n4m_ n4m_ n_ n_ n_ n_
- 2.0 18 nr n n2 n_ n_ n_ n_ n_ n_ n_
- 2.0 18 n2 n n2 n_ n_ n_ n_ n_ n_ n_
- 2.0 18 n1 n n1 n_ n_ n_ n_ n_ n_ n_
- 2.0 18 n= n n= n=_3 n_ n_ n_ n=_3 n_ n=_
- 2.0 19 n=1 n n= n=_1 n_ n_ n_ n=_1 n_ n=_
- 2.0 19 n=2 n n= n=_2 n_ n_ n_ n=_2 n_ n=_
- 2.0 18 nt n nt nt_ n_ nt_ n_ nt_ n_ nt_
- 2.0 18 nz n nz nz_ n_ nz_ n_ nz_ n_ nz_
- 2.0 18 o o' o o_ o_ o_ o_ o_ o_ o_
- 2.0 18 o* o* o* o_ o_ o*_ o_ o_ o_ o_
- 2.0 18 oh o' oh o_ o_ o_ o_ o_ o_ o_
- 2.0 18 oc o' o o_ o_ o_ o_ o_ o_ o_
- 2.0 18 oe o' o o_ o_ o_ o_ o_ o_ o_
- 2.0 18 o3e o' o o3e_ o3e_ o3e_ o_ o_ o_ o_
- 2.0 18 o4e o' o o4e_ o4e_ o4e_ o_ o_ o_ o_
- 2.0 18 op o' op op_ o_ op_ o_ o_ o_ op_
- 2.0 18 o' o' o' o'_ o'_ o_ o_ o_ o_ o_
- 2.0 18 of o' oh o_ o_ o_ o_ o_ o_ o_
- 2.0 18 o- o' o- o-_ o'_ o_ o_ o_ o_ o_
- 2.0 18 s s s s_ s_ s_ s_ s_ s_ s_
- 2.0 18 s' s' s' s'_ s'_ s_ s_ s_ s_ s_
- 2.0 18 s- s' s- s-_ s'_ s_ s_ s_ s_ s_
- 2.0 18 sc s s s_ s_ s_ s_ s_ s_ s_
- 2.0 18 s3e s s s3e_ s3e_ s3e_ s_ s_ s_ s_
- 2.0 18 s4e s s s4e_ s4e_ s4e_ s_ s_ s_ s_
- 2.0 18 s1 s s s_ s_ s_ s_ s_ s_ s_
- 2.0 18 sh s sh s_ s_ s_ s_ s_ s_ s_
- 2.0 18 sp s' sp sp_ s_ sp_ s_ sp_ s_ sp_
- 2.0 18 p p p p_ p_ p_ p_ p_ p_ p_
- 2.0 18 ca+ ca+ ca+ ca+_ ca+_ ca+_ ca+_ ca+_ ca+_ ca+_
- 2.0 18 f f f f_ f_ f_ f_ f_ f_ f_
- 2.0 18 i i i i_ f_ i_ i_ i_ i_ i_
- 2.0 18 cl cl cl cl_ f_ cl_ c_ cl_ cl_ cl_
- 2.0 18 br br br br_ f_ br_ br_ br_ br_ br_
- 2.0 18 si si si si_ si_ si_ si_ si_ si_ si_
- 2.0 18 nu nu nu nu_ nu_ nu_ nu_ nu_ nu_ nu_
- 2.0 18 Cl Cl Cl Cl_ Cl_ Cl_ Cl_ Cl_ Cl_ Cl_
- 2.0 18 Br Br Br Br_ Br_ Br_ Br_ Br_ Br_ Br_
- 2.0 18 Na Na Na Na_ Na_ Na_ Na_ Na_ Na_ Na_
- 2.0 18 ar ar ar ar_ ar_ ar_ ar_ ar_ ar_ ar_
- 3.1 23 sz sz sz sz_ sz_ sz_ sz_ sz_ sz_ sz_
- 3.2 24 sy sy sy sy_ sy_ sy_ sy_ sy_ sy_ sy_
- 3.2 34 py py py py_ py_ py_ py_ py_ py_ py_
- 3.2 34 vy vy vy vy_ vy_ vy_ vy_ vy_ vy_ vy_
- 3.2 35 ti4c ti4c ti4c ti4c_ ti4c_ ti4c_ ti4c_ ti4c_ ti4c_ ti4c_
- 3.2 35 ca2c ca2c ca2c ca2c_ ca2c_ ca2c_ ca2c_ ca2c_ ca2c_ ca2c_
- 3.2 36 cly- cly- cly- cly-_ cly-_ cly-_ cly-_ cly-_ cly-_ cly-_
- 3.2 36 so4y so4y so4y so4y_ so4y_ so4y_ so4y_ so4y_ so4y_ so4y_
- 3.2 36 nh4+ nh4+ nh4+ nh4+_ nh4+_ nh4+_ nh4+_ nh4+_ nh4+_ nh4+_
- 3.2 35 sr2c sr2c sr2c sr2c_ sr2c_ sr2c_ sr2c_ sr2c_ sr2c_ sr2c_
- 3.2 34 ayt ayt ayt ayt_ ayt_ ayt_ ayt_ ayt_ ayt_ ayt_
- 3.1 23 oz oz oz oz_ oz_ oz_ oz_ oz_ oz_ oz_
- 3.2 24 oy oy oy oy_ oy_ oy_ oy_ oy_ oy_ oy_
- 3.1 23 az az az az_ az_ az_ az_ az_ az_ az_
- 3.2 24 ay ay ay ay_ ay_ ay_ ay_ ay_ ay_ ay_
- 3.1 23 pz pz pz pz_ pz_ pz_ pz_ pz_ pz_ pz_
- 3.1 23 ga ga ga ga_ ga_ ga_ ga_ ga_ ga_ ga_
- 3.1 23 ge ge ge ge_ ge_ ge_ ge_ ge_ ge_ ge_
- 3.1 23 tioc tioc tioc tioc_ tioc_ tioc_ tioc_ tioc_ tioc_ tioc_
- 3.1 23 titd titd titd titd_ titd_ titd_ titd_ titd_ titd_ titd_
- 3.1 23 li+ li+ li+ li+_ li+_ li+_ li+_ li+_ li+_ li+_
- 3.1 23 na+ na+ na+ na+_ na+_ na+_ na+_ na+_ na+_ na+_
- 3.2 24 nac+ nac+ nac+ nac+_ nac+_ nac+_ nac+_ nac+_ nac+_ nac+_
- 3.1 23 k+ k+ k+ k+_ k+_ k+_ k+_ k+_ k+_ k+_
- 3.1 23 rb+ rb+ rb+ rb+_ rb+_ rb+_ rb+_ rb+_ rb+_ rb+_
- 3.1 23 cs+ cs+ cs+ cs+_ cs+_ cs+_ cs+_ cs+_ cs+_ cs+_
- 3.1 23 mg2+ mg2+ mg2+ mg2+_ mg2+_ mg2+_ mg2+_ mg2+_ mg2+_ mg2+_
- 3.2 24 mg2c mg2c mg2c mg2c_ mg2c_ mg2c_ mg2c_ mg2c_ mg2c_ mg2c_
- 3.3 25 mn4c mn4c mn4c mn4c_ mn4c_ mn4c_ mn4c_ mn4c_ mn4c_ mn4c_
- 3.3 25 mn3c mn3c mn3c mn3c_ mn3c_ mn3c_ mn3c_ mn3c_ mn3c_ mn3c_
- 3.3 25 co2c co2c co2c co2c_ co2c_ co2c_ co2c_ co2c_ co2c_ co2c_
- 3.3 25 ni2c ni2c ni2c ni2c_ ni2c_ ni2c_ ni2c_ ni2c_ ni2c_ ni2c_
- 3.3 25 lic+ lic+ lic+ lic+_ lic+_ lic+_ lic+_ lic+_ lic+_ lic+_
- 3.1 23 ca2+ ca2+ ca2+ ca2+_ ca2+_ ca2+_ ca2+_ ca2+_ ca2+_ ca2+_
- 3.1 23 ba2+ ba2+ ba2+ ba2+_ ba2+_ ba2+_ ba2+_ ba2+_ ba2+_ ba2+_
- 3.1 23 cu2+ cu2+ cu2+ cu2+_ cu2+_ cu2+_ cu2+_ cu2+_ cu2+_ cu2+_
- 3.2 24 fe2c fe2c fe2c fe2c_ fe2c_ fe2c_ fe2c_ fe2c_ fe2c_ fe2c_
- 3.1 26 f- f- f- f-_ f-_ f-_ f-_ f-_ f-_ f-_
- 3.1 23 cl- cl- cl- cl-_ cl-_ cl-_ cl-_ cl-_ cl-_ cl-_
- 3.1 23 br- br- br- br-_ br-_ br-_ br-_ br-_ br-_ br-_
- 3.1 23 i- i- i- i-_ i-_ i-_ i-_ i-_ i-_ i-_
- 3.1 23 so4 so4 so4 so4_ so4_ so4_ so4_ so4_ so4_ so4_
- 3.2 24 hocl hocl hocl hocl_ hocl_ hocl_ hocl_ hocl_ hocl_ hocl_
- 3.2 27 pd2+ pd2+ pd2+ pd2+_ pd2+_ pd2+_ pd2+_ pd2+_ pd2+_ pd2+_
- 3.4 30 lioh lioh lioh lioh_ lioh_ lioh_ lioh_ lioh_ lioh_ lioh_
- 3.4 30 naoh naoh naoh naoh_ naoh_ naoh_ naoh_ naoh_ naoh_ naoh_
- 3.4 30 koh koh koh koh_ koh_ koh_ koh_ koh_ koh_ koh_
- 3.4 30 foh foh foh foh_ foh_ foh_ foh_ foh_ foh_ foh_
- 3.4 30 cloh cloh cloh cloh_ cloh_ cloh_ cloh_ cloh_ cloh_ cloh_
- 3.4 33 beoh beoh beoh beoh_ beoh_ beoh_ beoh_ beoh_ beoh_ beoh_
- 2.1 26 al si si al_ si_ si_ si_ si_ si_ si_
- 2.1 27 Pb Pb Pb c_ c_ c_ c_ c_ c_ c_
- 2.1 27 Pt Pt Pt c_ c_ c_ c_ c_ c_ c_
- 2.1 27 Pd Pd Pd c_ c_ c_ c_ c_ c_ c_
- 2.1 27 Au Au Au c_ c_ c_ c_ c_ c_ c_
- 2.1 27 Ag Ag Ag c_ c_ c_ c_ c_ c_ c_
- 2.1 27 Sn Sn Sn c_ c_ c_ c_ c_ c_ c_
- 2.1 27 Li Li Li c_ c_ c_ c_ c_ c_ c_
- 2.1 27 Mo Mo Mo c_ c_ c_ c_ c_ c_ c_
- 2.1 27 Fe Fe Fe c_ c_ c_ c_ c_ c_ c_
- 2.1 27 W W W c_ c_ c_ c_ c_ c_ c_
- 2.1 27 Ni Ni Ni c_ c_ c_ c_ c_ c_ c_
- 2.1 27 Cr Cr Cr c_ c_ c_ c_ c_ c_ c_
- 2.1 27 Cu Cu Cu c_ c_ c_ c_ c_ c_ c_
-
-
-
-
-#hbond_definition cvff
-
- 1.0 1 distance 2.5000
- 1.0 1 angle 90.0000
- 1.0 1 donors hn h*
- 1.0 1 acceptors o' o o*
-
-#morse_bond cvff
-
-> E = D * (1 - exp(-ALPHA*(R - R0)))^2
-
-!Ver Ref I J R0 D ALPHA
-!---- --- ---- ---- ------- -------- -------
- 3.0 22 no o- 1.2178 140.2486 2.0000
- 3.0 22 no cp 1.4720 87.8132 2.0000
- 3.0 22 c' cp 1.4720 87.8132 2.0000
- 1.0 1 c o 1.4250 68.3000 2.0000
- 1.0 1 c h 1.1050 108.6000 1.7710
- 1.0 1 c c 1.5260 88.0000 1.9150
- 1.0 1 c c' 1.5200 76.0000 1.9300
- 1.0 1 c' o' 1.2300 145.0000 2.0600
- 1.0 1 n hn 1.0260 93.0000 2.2800
- 1.0 1 n lp 1.0260 93.0000 2.2800
- 1.0 1 n c' 1.3200 97.0000 2.0000
- 1.0 1 n cr 1.3200 97.0000 2.0000
- 1.0 1 c n 1.4600 72.0000 2.2900
- 1.0 1 n1 cr 1.3200 97.0000 2.0000
- 1.0 1 n1 hn 1.0260 93.0000 2.2800
- 1.0 1 n1 lp 1.0260 93.0000 2.2800
- 1.0 1 c n1 1.4600 72.0000 2.2900
- 1.0 1 oh ho 0.9600 104.0000 2.2800
- 1.0 1 oh lp 0.9600 104.0000 2.2800
- 1.0 1 oh c 1.4200 96.0000 2.0000
- 1.0 1 o ho 0.9600 95.0000 2.2800
- 1.0 1 o lp 0.9600 95.0000 2.2800
- 1.0 1 c' h 1.1050 108.6000 1.7710
- 1.0 1 c' o 1.3700 100.0000 2.0000
- 1.0 1 c' oh 1.3700 100.0000 2.0000
- 1.0 1 c' o- 1.2500 135.0000 2.0000
- 1.0 1 cp h 1.0800 116.0000 1.7700
- 1.0 1 cp cp 1.3400 120.0000 2.0000
- 1.0 1 cp c 1.5100 76.0000 1.9300
- 1.0 1 cp oh 1.3700 96.0000 2.0000
- 1.0 1 sh hs 1.3300 87.5000 1.7700
- 1.0 1 sh lp 1.3300 87.5000 1.7700
- 1.0 1 c sh 1.8200 57.0000 2.0000
- 1.0 1 c s 1.8000 57.0000 2.0000
- 1.0 1 c s1 1.8000 57.0000 2.0000
- 1.0 1 s s 2.0000 45.0000 2.0000
- 1.0 1 s1 s1 2.0000 45.0000 2.0000
- 1.0 1 n2 hn 1.0260 88.0000 2.2800
- 1.0 1 n2 lp 1.0260 88.0000 2.2800
- 1.0 1 c n2 1.4700 68.0000 2.2900
- 1.0 1 n2 c' 1.3200 97.0000 2.0000
- 1.0 1 n2 cr 1.3200 97.0000 2.0000
- 1.0 1 n2 cp 1.3200 97.0000 2.0000
- 1.0 1 n3 hn 1.0260 88.0000 2.2800
- 1.0 1 n3 lp 1.0260 88.0000 2.2800
- 1.0 1 c n3 1.4700 68.0000 2.2900
- 1.0 1 n4 hn 1.0260 88.0000 2.2800
- 1.0 1 n4 lp 1.0260 88.0000 2.2800
- 1.0 1 c n4 1.4700 68.0000 2.2900
- 1.0 1 cp np 1.2600 140.0000 2.0000
- 1.0 1 np hn 1.0260 93.0000 2.2800
- 1.0 1 np lp 1.0260 93.0000 2.2800
- 1.0 1 cp c5 1.3400 70.0000 2.0000
- 1.0 1 c5 h 1.0800 116.0000 1.7700
- 1.0 1 c5 c5 1.3900 70.0000 2.0000
- 1.0 1 c5 c 1.5100 76.0000 1.9300
- 1.0 1 c5 np 1.3800 80.0000 2.0000
- 1.2 3 c5 o 1.3700 105.0000 2.0000
- 1.3 8 c5 op 1.3700 105.0000 2.0000
- 1.2 3 c5 s 1.7300 57.0000 2.0000
- 1.3 6 cs h 1.0800 121.0000 1.7700
- 1.3 6 cs c5 1.3630 100.0000 2.0000
- 1.3 6 sp cs 1.7106 80.0000 2.0000
- 1.0 1 ci h 1.0800 116.0000 1.7700
- 1.0 1 ci ci 1.3900 70.0000 2.0000
- 1.0 1 ci c 1.5100 76.0000 1.9300
- 1.0 1 ci ni 1.3800 80.0000 2.0000
- 1.0 1 ni hn 1.0260 93.0000 2.2800
- 1.0 1 ni lp 1.0260 93.0000 2.2800
- 1.0 1 cp n 1.4200 70.0000 2.0000
- 1.0 1 o* h* 0.9600 104.0000 2.2800
- 3.4 33 o* beoh 1.5000 5.7319 1.0000
- 1.0 1 o* lp 0.9600 104.0000 2.2800
- 1.0 1 p oh 1.5700 75.0000 2.0000
- 1.0 1 p o' 1.5300 140.0000 2.0000
- 1.0 1 p o 1.6100 61.3000 2.0000
- 1.0 1 p o- 1.5300 120.0000 2.0000
- 1.0 1 p h 1.5000 56.0000 2.0000
- 1.0 1 p lp 1.5000 56.0000 2.0000
- 1.0 1 np c 1.4750 84.2000 2.0000
- 1.0 1 n= c 1.4750 84.2000 2.0000
- 2.0 19 n=1 c 1.4750 84.2000 2.0000
- 2.0 19 n=2 c 1.4750 84.2000 2.0000
- 1.0 1 c= n= 1.2600 140.0000 2.0000
- 2.0 19 c= n=1 1.2600 140.0000 2.0000
- 2.0 19 c=1 n= 1.2600 140.0000 2.0000
- 1.0 1 cr n= 1.2600 140.0000 2.0000
- 2.0 19 cr n=1 1.2600 140.0000 2.0000
- 2.0 19 cr n=2 1.2600 140.0000 2.0000
- 1.0 1 c= c' 1.5000 80.7000 2.0000
- 2.0 19 c=1 c' 1.5000 80.7000 2.0000
- 2.0 19 c=2 c' 1.5000 80.7000 2.0000
- 1.0 1 c= c 1.5000 80.7000 2.0000
- 2.0 19 c=1 c 1.5000 80.7000 2.0000
- 2.0 19 c=2 c 1.5000 80.7000 2.0000
- 1.0 1 c= c= 1.3300 163.8000 2.0000
- 2.0 19 c= c=1 1.3300 163.8000 2.0000
- 1.0 1 c= h 1.0900 90.4000 2.0000
- 2.0 19 c=1 h 1.0900 90.4000 2.0000
- 2.0 19 c=2 h 1.0900 90.4000 2.0000
- 1.0 1 f c 1.3630 124.0000 2.0000
- 1.0 1 f lp 1.3630 124.0000 2.0000
- 1.0 1 cl c 1.7610 78.5000 2.0000
- 1.0 1 cl lp 1.7610 78.5000 2.0000
- 1.0 1 br c 1.9200 55.9000 2.0000
- 1.0 1 br lp 1.9200 55.9000 2.0000
- 1.0 1 f cp 1.3630 124.0000 2.0000
- 1.0 1 cl cp 1.7610 78.5000 2.0000
- 1.0 1 br cp 1.9200 55.9000 2.0000
- 1.0 1 si c 1.8090 59.5000 2.0000
- 1.0 1 si h 1.3820 55.6000 2.0000
- 1.0 1 si o 1.6650 98.2000 2.0000
- 1.3 4 h h 0.74611 104.207 1.9561
- 1.3 4 d d 0.74164 106.010 1.9382
- 1.3 4 f f 1.417 37.5 2.6284
- 1.3 4 cl cl 1.988 58.066 2.0183
- 1.3 4 br br 2.290 46.336 1.9469
- 1.3 4 i i 2.662 36.46 1.8383
- 1.3 4 o o 1.208 118.86 2.6484
- 1.3 4 nz nz 1.09758 226.8 2.6829
- 1.3 5 nt nt 1.09758 226.8 2.6829
- 1.3 7 c' s' 1.6110 169.3000 1.7361
-
-#quadratic_bond cvff
-
-> E = K2 * (R - R0)^2
-
-!Ver Ref I J R0 K2
-!---- --- ---- ---- ------- --------
- 3.1 23 mg2+ cl- 1.6200 000.0000
- 3.1 23 sz oz 1.6200 000.0000
- 3.2 24 sy oy 1.6200 000.0000
- 3.2 34 py oy 1.6200 000.0000
- 3.2 34 vy oy 1.6200 000.0000
- 3.2 35 ti4c oy 1.6200 000.0000
- 3.2 35 ca2c oy 1.6200 000.0000
- 3.2 36 cly- oy 1.6200 000.0000
- 3.2 36 nh4+ oy 1.6200 000.0000
- 3.2 36 so4y oy 1.6200 000.0000
- 3.2 35 sr2c oy 1.6200 000.0000
- 3.2 34 ayt oy 1.6200 000.0000
- 3.1 23 az oz 1.6200 000.0000
- 3.2 24 ay oy 1.6200 000.0000
- 3.1 23 pz oz 1.6200 000.0000
- 3.1 23 ga oz 1.6200 000.0000
- 3.1 23 ge oz 1.6200 000.0000
- 3.1 23 tioc oz 1.6200 000.0000
- 3.1 23 titd oz 1.6200 000.0000
- 3.1 23 li+ oz 1.6200 000.0000
- 3.1 23 na+ oz 1.6200 000.0000
- 3.2 24 nac+ oy 1.6200 000.0000
- 3.1 23 k+ oz 1.6200 000.0000
- 3.1 23 rb+ oz 1.6200 000.0000
- 3.1 23 cs+ oz 1.6200 000.0000
- 3.1 23 mg2+ oz 1.6200 000.0000
- 3.2 24 mg2c oy 1.6200 000.0000
- 3.3 25 mn4c oy 1.6200 000.0000
- 3.3 25 mn3c oy 1.6200 000.0000
- 3.3 25 co2c oy 1.6200 000.0000
- 3.3 25 ni2c oy 1.6200 000.0000
- 3.3 25 lic+ oy 1.6200 000.0000
- 3.1 23 ca2+ oz 1.6200 000.0000
- 3.1 23 ba2+ oz 1.6200 000.0000
- 3.1 23 cu2+ oz 1.6200 000.0000
- 3.2 24 fe2c oy 1.6200 000.0000
- 3.1 26 f- oz 1.6200 000.0000
- 3.1 23 cl- oz 1.6200 000.0000
- 3.1 23 br- oz 1.6200 000.0000
- 3.1 23 i- oz 1.6200 000.0000
- 3.1 23 so4 oz 1.6200 000.0000
- 3.2 24 hocl oy 1.6200 000.0000
- 3.2 27 pd2+ oy 1.6200 000.0000
- 3.4 30 lioh o* 1.6200 000.0000
- 3.4 30 naoh o* 1.6200 000.0000
- 3.4 30 koh o* 1.6200 000.0000
- 3.4 30 foh o* 1.6200 000.0000
- 3.4 30 cloh o* 1.6200 000.0000
- 3.4 33 beoh o* 1.6200 000.0000
- 3.0 22 no o- 1.2178 560.9942
- 3.0 22 no cp 1.4720 351.2527
- 3.0 22 c' cp 1.4720 351.2527
- 1.0 1 c o 1.4250 273.2000
- 1.0 1 c h 1.1050 340.6175
- 1.0 1 c c 1.5260 322.7158
- 1.0 1 c c' 1.5200 283.0924
- 1.0 1 c' o' 1.2300 615.3220
- 1.0 1 n hn 1.0260 483.4512
- 1.0 1 n lp 1.0260 483.4512
- 1.0 1 n c' 1.3200 388.0000
- 1.0 1 n cr 1.3200 388.0000
- 1.0 1 c n 1.4600 377.5752
- 1.0 1 n1 cr 1.3200 388.0000
- 1.0 1 n1 hn 1.0260 483.4512
- 1.0 1 n1 lp 1.0260 483.4512
- 1.0 1 c n1 1.4600 377.5752
- 1.0 1 oz ho 0.9600 540.6336
- 1.0 1 oh ho 0.9600 540.6336
- 1.0 1 oh lp 0.9600 540.6336
- 1.0 1 oh c 1.4200 384.0000
- 1.0 1 o ho 0.9600 493.8480
- 1.0 1 o lp 0.9600 493.8480
- 1.0 1 c' h 1.1050 340.6175
- 1.0 1 c' o 1.3700 400.0000
- 1.0 1 c' oh 1.3700 400.0000
- 1.0 1 c' o- 1.2500 540.0000
- 1.0 1 cp h 1.0800 363.4164
- 1.0 1 cp cp 1.3400 480.0000
- 1.0 1 cp c 1.5100 283.0924
- 1.0 1 cp oh 1.3700 384.0000
- 1.0 1 sh hs 1.3300 274.1288
- 1.0 1 sh lp 1.3300 274.1288
- 1.0 1 c sh 1.8200 228.0000
- 1.0 1 c s 1.8000 228.0000
- 1.0 1 c s1 1.8000 228.0000
- 1.0 1 s s 2.0000 180.0000
- 1.0 1 s1 s1 2.0000 180.0000
- 1.0 1 n2 hn 1.0260 457.4592
- 1.0 1 n2 lp 1.0260 457.4592
- 1.0 1 c n2 1.4700 356.5988
- 1.0 1 n2 c' 1.3200 388.0000
- 1.0 1 n2 cr 1.3200 388.0000
- 1.0 1 n2 cp 1.3200 388.0000
- 1.0 1 n3 hn 1.0260 457.4592
- 1.0 1 n3 lp 1.0260 457.4592
- 1.0 1 c n3 1.4700 356.5988
- 1.0 1 n4 hn 1.0260 457.4592
- 1.0 1 n4 lp 1.0260 457.4592
- 1.0 1 c n4 1.4700 356.5988
- 1.0 1 cp np 1.2600 560.0000
- 1.0 1 np hn 1.0260 483.4512
- 1.0 1 np lp 1.0260 483.4512
- 1.0 1 cp c5 1.3400 280.0000
- 1.0 1 c5 h 1.0800 363.4164
- 1.0 1 c5 c5 1.3900 280.0000
- 1.0 1 c5 c 1.5100 283.0924
- 1.0 1 c5 np 1.3800 320.0000
- 1.2 3 c5 o 1.3700 420.0000
- 1.3 8 c5 op 1.3700 420.0000
- 1.2 3 c5 s 1.7300 228.0000
- 1.3 6 cs h 1.0800 379.0809
- 1.3 6 cs c5 1.3630 400.0000
- 1.3 6 sp cs 1.7106 320.0000
- 1.0 1 ci h 1.0800 363.4164
- 1.0 1 ci ci 1.3900 280.0000
- 1.0 1 ci c 1.5100 283.0924
- 1.0 1 ci ni 1.3800 320.0000
- 1.0 1 ni hn 1.0260 483.4512
- 1.0 1 ni lp 1.0260 483.4512
- 1.0 1 cp n 1.4200 280.0000
- 1.0 1 o* h* 0.9600 540.6336
- 1.0 1 o* lp 0.9600 540.6336
- 1.0 1 p oh 1.5700 300.0000
- 1.0 1 p o' 1.5300 560.0000
- 1.0 1 p o 1.6100 245.2000
- 1.0 1 p o- 1.5300 480.0000
- 1.0 1 p h 1.5000 224.0000
- 1.0 1 p lp 1.5000 224.0000
- 1.0 1 np c 1.4750 336.8000
- 1.0 1 n= c 1.4750 336.8000
- 2.0 19 n=1 c 1.4750 336.8000
- 2.0 19 n=2 c 1.4750 336.8000
- 1.0 1 c= n= 1.2600 560.0000
- 2.0 19 c= n=1 1.2600 560.0000
- 2.0 19 c=1 n= 1.2600 560.0000
- 1.0 1 cr n= 1.2600 560.0000
- 2.0 19 cr n=1 1.2600 560.0000
- 2.0 19 cr n=2 1.2600 560.0000
- 1.0 1 c= c' 1.5000 322.8000
- 2.0 19 c=1 c' 1.5000 322.8000
- 2.0 19 c=2 c' 1.5000 322.8000
- 1.0 1 c= c 1.5000 322.8000
- 2.0 19 c=1 c 1.5000 322.8000
- 2.0 19 c=2 c 1.5000 322.8000
- 1.0 1 c= c= 1.3300 655.2000
- 2.0 19 c=1 c= 1.3300 655.2000
- 1.0 1 c= h 1.0900 361.6000
- 2.0 19 c=1 h 1.0900 361.6000
- 2.0 19 c=2 h 1.0900 361.6000
- 1.0 1 f c 1.3630 496.0000
- 1.0 1 f lp 1.3630 496.0000
- 1.0 1 cl c 1.7610 314.0000
- 1.0 1 cl lp 1.7610 314.0000
- 1.0 1 br c 1.9200 223.6000
- 1.0 1 br lp 1.9200 223.6000
- 1.0 1 f cp 1.3630 496.0000
- 1.0 1 cl cp 1.7610 314.0000
- 1.0 1 br cp 1.9200 223.6000
- 1.0 1 si c 1.8090 238.0000
- 1.0 1 si h 1.3820 222.4000
- 1.0 1 si o 1.6650 392.8000
- 1.3 4 h h 0.74611 398.75
- 1.3 4 d d 0.74164 398.24
- 1.3 4 f f 1.417 259.07
- 1.3 4 cl cl 1.988 236.55
- 1.3 4 br br 2.290 175.64
- 1.3 4 i i 2.662 123.21
- 1.3 4 o o 1.208 833.72
- 1.3 4 nz nz 1.09758 1632.51
- 1.3 5 nt nt 1.09758 1632.51
- 1.3 7 c' s' 1.6110 510.2775
-
-#quadratic_angle cvff
-
-> E = K2 * (Theta - Theta0)^2
-
-!Ver Ref I J K Theta0 K2
-!---- --- ---- ---- ---- -------- -------
- 3.1 23 mg2+ cl- mg2+ 144.0000 00.0000
- 3.1 23 mg2+ oz sz 144.0000 00.0000
- 3.1 23 cl- mg2+ cl- 144.0000 00.0000
- 3.1 23 oz mg2+ cl- 144.0000 00.0000
- 3.2 24 sy oy sy 144.0000 00.0000
- 3.2 34 py oy py 144.0000 00.0000
- 3.2 34 vy oy vy 144.0000 00.0000
- 3.2 35 ti4c oy ti4c 144.0000 00.0000
- 3.2 35 ca2c oy ca2c 144.0000 00.0000
- 3.2 36 nh4+ oy nh4+ 144.0000 00.0000
- 3.2 36 so4y oy so4y 144.0000 00.0000
- 3.2 36 cly- oy cly- 144.0000 00.0000
- 3.2 35 sr2c oy sr2c 144.0000 00.0000
- 3.2 34 ayt oy ayt 144.0000 00.0000
- 3.2 24 ay oy ay 144.0000 00.0000
- 3.1 23 sz oz sz 144.0000 00.0000
- 3.1 23 az oz az 144.0000 00.0000
- 3.1 23 pz oz pz 144.0000 00.0000
- 3.1 23 ga oz ga 144.0000 00.0000
- 3.1 23 ge oz ge 144.0000 00.0000
- 3.1 23 tioc oz tioc 144.0000 00.0000
- 3.1 23 titd oz titd 144.0000 00.0000
- 3.1 23 li+ oz li+ 144.0000 00.0000
- 3.1 23 na+ oz na+ 144.0000 00.0000
- 3.2 24 nac+ oy nac+ 144.0000 00.0000
- 3.1 23 k+ oz k+ 144.0000 00.0000
- 3.1 23 rb+ oz rb+ 144.0000 00.0000
- 3.1 23 cs+ oz cs+ 144.0000 00.0000
- 3.1 23 mg2+ oz mg2+ 144.0000 00.0000
- 3.3 24 mg2c oy mg2c 144.0000 00.0000
- 3.2 25 mn4c oy mn4c 144.0000 00.0000
- 3.3 25 mn3c oy mn3c 144.0000 00.0000
- 3.3 25 co2c oy co2c 144.0000 00.0000
- 3.3 25 ni2c oy ni2c 144.0000 00.0000
- 3.3 25 lic+ oy lic+ 144.0000 00.0000
- 3.1 23 ca2+ oz ca2+ 144.0000 00.0000
- 3.1 23 ba2+ oz ba2+ 144.0000 00.0000
- 3.1 23 cu2+ oz cu2+ 144.0000 00.0000
- 3.2 24 fe2c oy fe2c 144.0000 00.0000
- 3.1 26 f- oz f- 144.0000 00.0000
- 3.1 23 cl- oz cl- 144.0000 00.0000
- 3.1 23 br- oz br- 144.0000 00.0000
- 3.1 23 i- oz i- 144.0000 00.0000
- 3.1 23 so4 oz so4 144.0000 00.0000
- 3.2 24 hocl oy hocl 144.0000 00.0000
- 3.2 27 pd2+ oy pd2+ 144.0000 00.0000
- 3.4 30 lioh o* lioh 144.0000 00.0000
- 3.4 30 naoh o* naoh 144.0000 00.0000
- 3.4 30 koh o* koh 144.0000 00.0000
- 3.4 30 foh o* foh 144.0000 00.0000
- 3.4 30 cloh o* cloh 144.0000 00.0000
- 3.4 33 beoh o* beoh 144.0000 00.0000
- 3.4 33 beoh o* h* 144.0000 00.0000
- 3.0 22 cp cp c' 120.0000 34.6799
- 3.0 22 cp c' o 120.0000 54.4949
- 3.0 22 cp c' o' 120.0000 54.4949
- 3.0 22 cp cp no 120.0000 34.6799
- 3.0 22 cp no o- 120.0000 54.4949
- 3.0 22 o- no o- 120.0000 113.5731
- 1.0 1 c o c' 109.5000 60.0000
- 1.0 1 h c h 106.4000 39.5000
- 1.0 1 h c c 110.0000 44.4000
- 1.0 1 c c c 110.5000 46.6000
- 1.0 1 c c' o' 120.0000 68.0000
- 1.0 1 h c c' 109.5000 45.0000
- 1.0 1 c c c' 110.5000 46.6000
- 1.0 1 c' n hn 115.0000 37.5000
- 1.0 1 c' n c 118.0000 111.0000
- 1.0 1 hn n c 122.0000 35.0000
- 1.0 1 n c c 109.5000 50.0000
- 1.0 1 n c h 109.5000 51.5000
- 1.0 1 n c c' 109.5000 50.0000
- 1.0 1 c c' n 114.1000 53.5000
- 1.0 1 o' c' n 120.0000 68.0000
- 1.0 1 c o ho 106.0000 58.5000
- 1.0 1 o c h 109.5000 57.0000
- 1.0 1 c c o 109.5000 70.0000
- 1.0 1 o c o 109.5000 70.0000
- 1.0 1 hn n hn 125.0000 33.0000
- 1.0 1 o' c' o 123.0000 145.0000
- 1.0 1 c c' o 110.0000 122.8000
- 1.0 1 c' o ho 112.0000 50.0000
- 1.0 1 h c' o 110.0000 55.0000
- 1.0 1 h c' o' 120.0000 55.0000
- 1.0 1 o- c' o- 123.0000 145.0000
- 1.0 1 c c' o- 120.0000 68.0000
- 1.0 1 h c' o- 120.0000 55.0000
- 1.0 1 c n c 120.0000 37.0000
- 1.0 1 h c' n 120.0000 45.0000
- 1.0 1 cp cp h 120.0000 37.0000
- 1.0 1 cp cp cp 120.0000 90.0000
- 1.0 1 h c cp 110.0000 44.4000
- 1.0 1 c cp cp 120.0000 44.2000
- 1.0 1 c c cp 110.5000 46.6000
- 1.0 1 cp o ho 109.0000 50.0000
- 1.0 1 o cp cp 120.0000 60.0000
- 1.0 1 c sh hs 96.0000 48.0000
- 1.0 1 h c sh 109.0000 45.0000
- 1.0 1 h c s 109.0000 45.0000
- 1.0 1 c c sh 109.0000 62.0000
- 1.0 1 c c s 109.0000 62.0000
- 1.0 1 c s c 99.0000 58.0000
- 1.0 1 c s s 109.5000 75.0000
- 1.0 1 h c n3 109.5000 57.3000
- 1.0 1 hn n3 hn 105.5000 36.0000
- 1.0 1 c n3 c 112.0000 86.3000
- 1.0 1 c n3 hn 110.0000 41.6000
- 1.0 1 c c n3 109.5000 50.0000
- 1.0 1 np cp np 134.0000 102.0000
- 1.0 1 cp cp np 120.0000 90.0000
- 1.0 1 h cp np 120.0000 50.0000
- 1.0 1 cp np cp 114.0000 75.1000
- 1.0 1 cp np hn 120.0000 27.5000
- 1.0 1 h cp c5 120.0000 37.0000
- 1.0 1 cp cp c5 120.0000 90.0000
- 1.0 1 cp c5 c5 120.0000 90.0000
- 1.0 1 c5 c5 h 120.0000 37.0000
- 1.0 1 c5 c5 c5 120.0000 90.0000
- 1.0 1 h c c5 110.0000 44.4000
- 1.0 1 c c5 c5 120.0000 44.2000
- 1.0 1 c c c5 110.5000 46.6000
- 1.0 1 np c5 np 134.0000 102.0000
- 1.0 1 c5 c5 np 120.0000 90.0000
- 1.0 1 cp c5 np 120.0000 90.0000
- 1.0 1 h c5 np 120.0000 40.0000
- 1.0 1 c5 np c5 114.0000 75.1000
- 1.0 1 c5 np hn 120.0000 27.5000
- 1.0 1 c c5 np 120.0000 50.0000
- 1.0 1 n c' n 120.0000 102.0000
- 1.0 1 cp o c 109.5000 50.0000
- 1.0 1 np cp n 120.0000 102.0000
- 1.0 1 cp cp n 120.0000 102.0000
- 1.0 1 hn n cp 115.0000 37.5000
- 1.0 1 n3 c c' 109.5000 50.0000
- 1.0 1 cp c cp 110.5000 46.6000
- 1.0 1 c o c 109.5000 60.0000
- 1.0 1 h* o* h* 104.5000 50.0000
- 1.0 1 p o c 120.0000 72.0000
- 1.0 1 p o p 120.0000 72.0000
- 1.0 1 o p o 109.5000 110.0000
- 1.0 1 o' p o 109.5000 110.0000
- 1.0 1 o' p o' 109.5000 110.0000
- 1.0 1 o- p o- 109.5000 110.0000
- 1.0 1 o p o- 109.5000 110.0000
- 1.0 1 h p o- 109.5000 80.0000
- 1.0 1 c5 np c 128.8000 70.0000
- 1.0 1 np c o 109.5000 80.0000
- 1.0 1 np c h 109.5000 80.0000
- 1.0 1 np c c 109.5000 80.0000
- 1.0 1 c= c' n 114.1000 53.5000
- 2.0 19 c=1 c' n 114.1000 53.5000
- 2.0 19 c=2 c' n 114.1000 53.5000
- 1.0 1 c' c= c= 122.3000 36.2000
- 2.0 19 c' c=1 c= 122.3000 36.2000
- 2.0 19 c' c=2 c= 122.3000 36.2000
- 2.0 19 c' c= c=1 122.3000 36.2000
- 2.0 19 c' c=1 c=1 122.3000 36.2000
- 2.0 19 c' c=2 c=1 122.3000 36.2000
- 2.0 19 c' c= c=2 122.3000 36.2000
- 2.0 19 c' c=1 c=2 122.3000 36.2000
- 2.0 19 c' c=2 c=2 122.3000 36.2000
- 1.0 1 c c= c= 122.3000 36.2000
- 2.0 19 c c=1 c= 122.3000 36.2000
- 2.0 19 c c=2 c= 122.3000 36.2000
- 2.0 19 c c= c=1 122.3000 36.2000
- 2.0 19 c c=1 c=1 122.3000 36.2000
- 2.0 19 c c=2 c=1 122.3000 36.2000
- 2.0 19 c c= c=2 122.3000 36.2000
- 2.0 19 c c=1 c=2 122.3000 36.2000
- 2.0 19 c c=2 c=2 122.3000 36.2000
- 1.0 1 c c= h 120.0000 37.5000
- 2.0 19 c c=1 h 120.0000 37.5000
- 2.0 19 c c=2 h 120.0000 37.5000
- 1.0 1 c= c c= 110.5000 46.6000
- 2.0 19 c=1 c c= 110.5000 46.6000
- 2.0 19 c=2 c c= 110.5000 46.6000
- 2.0 19 c=1 c c=1 110.5000 46.6000
- 2.0 19 c=1 c c=2 110.5000 46.6000
- 2.0 19 c=2 c c=2 110.5000 46.6000
- 1.0 1 c' c c= 110.5000 46.6000
- 2.0 19 c' c c=1 110.5000 46.6000
- 2.0 19 c' c c=2 110.5000 46.6000
- 1.0 1 h c c= 110.0000 44.4000
- 2.0 19 h c c=1 110.0000 44.4000
- 2.0 19 h c c=2 110.0000 44.4000
- 1.0 1 c= c= h 121.2000 33.8000
- 2.0 19 c=1 c= h 121.2000 33.8000
- 2.0 19 c=2 c= h 121.2000 33.8000
- 2.0 19 c= c=1 h 121.2000 33.8000
- 2.0 19 c=1 c=1 h 121.2000 33.8000
- 2.0 19 c=2 c=1 h 121.2000 33.8000
- 2.0 19 c= c=2 h 121.2000 33.8000
- 2.0 19 c=1 c=2 h 121.2000 33.8000
- 2.0 19 c=2 c=2 h 121.2000 33.8000
- 1.0 1 c= c= np 120.0000 90.0000
- 2.0 19 c=1 c= np 120.0000 90.0000
- 2.0 19 c=2 c= np 120.0000 90.0000
- 2.0 19 c= c=1 np 120.0000 90.0000
- 2.0 19 c=1 c=1 np 120.0000 90.0000
- 2.0 19 c=2 c=1 np 120.0000 90.0000
- 2.0 19 c= c=2 np 120.0000 90.0000
- 2.0 19 c=1 c=2 np 120.0000 90.0000
- 2.0 19 c=2 c=2 np 120.0000 90.0000
- 1.0 1 c= np c= 114.0000 75.1000
- 2.0 19 c=1 np c= 114.0000 75.1000
- 2.0 19 c=2 np c= 114.0000 75.1000
- 2.0 19 c=1 np c=1 114.0000 75.1000
- 2.0 19 c=1 np c=2 114.0000 75.1000
- 2.0 19 c=2 np c=2 114.0000 75.1000
- 1.0 1 o' c' c= 120.0000 50.0000
- 2.0 19 o' c' c=1 120.0000 50.0000
- 2.0 19 o' c' c=2 120.0000 50.0000
- 1.0 1 c c= c' 120.0000 50.0000
- 2.0 19 c c=1 c' 120.0000 50.0000
- 2.0 19 c c=2 c' 120.0000 50.0000
- 1.0 1 h c= np 120.0000 40.0000
- 2.0 19 h c=1 np 120.0000 40.0000
- 2.0 19 h c=2 np 120.0000 40.0000
- 1.0 1 c np c= 120.0000 50.0000
- 2.0 19 c np c=1 120.0000 50.0000
- 2.0 19 c np c=2 120.0000 50.0000
- 1.0 1 cp np c5 114.0000 75.1000
- 1.0 1 c5 cp np 120.0000 90.0000
- 1.0 1 c5 cp n 120.0000 102.0000
- 1.0 1 f c c 107.8000 99.0000
- 1.0 1 f c h 107.1000 62.0000
- 1.0 1 cl c c 107.8000 85.0000
- 1.0 1 cl c h 107.1000 67.0000
- 1.0 1 br c c 107.8000 96.0000
- 1.0 1 br c h 107.1000 56.0000
- 1.0 1 f cp cp 120.0000 99.0000
- 1.0 1 cl cp cp 120.0000 85.0000
- 1.0 1 br cp cp 120.0000 96.0000
- 1.0 1 si c h 112.3000 34.6000
- 1.0 1 c si c 113.5000 44.4000
- 1.0 1 c si h 109.1000 32.7000
- 1.0 1 h si h 112.0000 31.8000
- 1.0 1 si c si 122.5000 42.2000
- 1.0 1 c si o 117.3000 44.1000
- 1.0 1 o si h 113.4000 33.3000
- 1.0 1 si o si 149.8000 31.1000
- 1.0 1 o si o 113.1000 42.3000
- 1.0 1 si o c 124.1000 56.4000
- 1.3 5 nt nt cp 180.0 50.0
- 1.3 5 nt nt c 180.0 50.0
- 1.3 6 cs c5 c5 112.7000 70.0000
- 1.3 6 cs c5 h 124.0000 30.0000
- 1.3 6 c5 cs h 124.0000 30.0000
- 1.3 6 cs sp cs 92.5670 126.5060
- 1.3 6 sp cs c5 111.0390 88.7595
- 1.3 6 sp cs h 119.9000 30.2723
- 1.3 7 s' c' h 121.6300 40.9360
- 1.3 7 h c' h 117.0200 26.3900
- 1.3 7 c c' c 120.0000 40.0000
- 1.3 7 s' c' c 120.0000 40.0000
- 1.3 8 c5 op c5 120.0000 75.0000
- 3.2 24 oy sy oy 109.4700 00.0000
- 3.2 34 oy py oy 109.4700 00.0000
- 3.2 34 oy vy oy 109.4700 00.0000
- 3.2 35 oy ti4c oy 109.4700 00.0000
- 3.2 35 oy ca2c oy 109.4700 00.0000
- 3.2 36 oy nh4+ oy 109.4700 00.0000
- 3.2 36 oy so4y oy 109.4700 00.0000
- 3.2 36 oy cly- oy 109.4700 00.0000
- 3.2 35 oy sr2c oy 109.4700 00.0000
- 3.2 34 oy ayt oy 109.4700 00.0000
- 3.2 24 oy ay oy 109.4700 00.0000
- 3.1 23 oz sz oz 109.4700 00.0000
- 3.1 23 oz az oz 109.4700 00.0000
- 3.1 23 oz pz oz 109.4700 00.0000
- 3.1 23 oz ga oz 109.4700 00.0000
- 3.1 23 oz ge oz 109.4700 00.0000
- 3.1 23 oz tioc oz 109.4700 00.0000
- 3.1 23 oz titd oz 109.4700 00.0000
- 3.1 23 oz li+ oz 109.4700 00.0000
- 3.2 24 oy nac+ oy 109.4700 00.0000
- 3.1 23 oz na+ oz 109.4700 00.0000
- 3.1 23 oz k+ oz 109.4700 00.0000
- 3.1 23 oz rb+ oz 109.4700 00.0000
- 3.1 23 oz cs+ oz 109.4700 00.0000
- 3.2 24 oy mg2c oy 109.4700 00.0000
- 3.3 25 oy mn4c oy 109.4700 00.0000
- 3.3 25 oy mn3c oy 109.4700 00.0000
- 3.3 25 oy co2c oy 109.4700 00.0000
- 3.3 25 oy ni2c oy 109.4700 00.0000
- 3.3 25 oy lic+ oy 109.4700 00.0000
- 3.1 23 oz mg2+ oz 109.4700 00.0000
- 3.1 23 oz ca2+ oz 109.4700 00.0000
- 3.1 23 oz ba2+ oz 109.4700 00.0000
- 3.1 23 oz cu2+ oz 109.4700 00.0000
- 3.2 24 oy fe2c oy 109.4700 00.0000
- 3.1 26 oz f- oz 109.4700 00.0000
- 3.1 23 oz cl- oz 109.4700 00.0000
- 3.1 23 oz br- oz 109.4700 00.0000
- 3.1 23 oz i- oz 109.4700 00.0000
- 3.1 23 oz so4 oz 109.4700 00.0000
- 3.2 24 oy hocl oy 109.4700 00.0000
- 3.2 27 oy pd2+ oy 109.4700 00.0000
- 3.4 30 o* lioh o* 109.4700 00.0000
- 3.4 30 o* naoh o* 109.4700 00.0000
- 3.4 30 o* koh o* 109.4700 00.0000
- 3.4 30 o* foh o* 109.4700 00.0000
- 3.4 33 o* beoh o* 109.4700 00.0000
- 3.4 30 o* cloh o* 109.4700 00.0000
- 2.1 26 al oz al 149.8000 31.1000
- 2.1 26 oz al oz 113.1000 42.3000
- 2.1 26 oz al h 113.4000 33.3000
- 2.1 26 h al h 112.0000 31.8000
- 2.1 26 o al o 113.1000 42.3000
- 2.1 26 o al h 113.4000 33.3000
-
-
-#bond-bond cvff
-
-> E = K(b,b') * (R - R0) * (R' - R0')
-
-!Ver Ref I J K K(b,b')
-!---- --- ---- ---- ---- -------
- 1.0 1 c o c' 0.0000
- 1.0 1 h c h 0.0000
- 1.0 1 h c c 0.0000
- 1.0 1 c c c 28.5000
- 1.0 1 c c' o' 25.0000
- 1.0 1 h c c' 2.0000
- 1.0 1 c c c' 28.5000
- 1.0 1 c' n hn 2.0000
- 1.0 1 c' n c 25.3000
- 1.0 1 hn n c 2.0000
- 1.0 1 n c c 25.0000
- 1.0 1 n c h 2.0000
- 1.0 1 n c c' 25.0000
- 1.0 1 c c' n 45.9000
- 1.0 1 o' c' n 10.0000
- 1.0 1 c o ho 0.0000
- 1.0 1 o c h 0.0000
- 1.0 1 c c o 25.0000
- 1.0 1 o c o 25.0000
- 1.0 1 hn n hn 10.0000
- 1.0 1 o' c' o 0.0000
- 1.0 1 c c' o 0.0000
- 1.0 1 c' o ho 0.0000
- 1.0 1 h c' o 0.0000
- 1.0 1 h c' o' 25.0000
- 1.0 1 o- c' o- 50.0000
- 1.0 1 c c' o- 50.0000
- 1.0 1 h c' o- 50.0000
- 1.0 1 c n c 50.0000
- 1.0 1 h c' n 0.0000
- 1.0 1 cp cp h -16.0000
- 1.0 1 cp cp cp 45.0000
- 1.0 1 h c cp 0.0000
- 1.0 1 c cp cp 0.0000
- 1.0 1 c c cp 28.5000
- 1.0 1 cp o ho 0.0000
- 1.0 1 o cp cp 50.0000
- 1.0 1 c sh hs 0.0000
- 1.0 1 h c sh 0.0000
- 1.0 1 h c s 0.0000
- 1.0 1 c c sh 2.0000
- 1.0 1 c c s 2.0000
- 1.0 1 c s c 0.0000
- 1.0 1 c s s 0.0000
- 1.0 1 h c n3 0.0000
- 1.0 1 hn n3 hn 0.0000
- 1.0 1 c n3 c 0.0000
- 1.0 1 c n3 hn 0.0000
- 1.0 1 c c n3 0.0000
- 1.0 1 np cp np 0.0000
- 1.0 1 cp cp np 0.0000
- 1.0 1 h cp np 0.0000
- 1.0 1 cp np cp 0.0000
- 1.0 1 cp np hn 0.0000
- 1.0 1 h cp c5 -16.0000
- 1.0 1 cp cp c5 45.0000
- 1.0 1 cp c5 c5 0.0000
- 1.0 1 c5 c5 h -16.0000
- 1.0 1 c5 c5 c5 0.0000
- 1.0 1 h c c5 0.0000
- 1.0 1 c c5 c5 0.0000
- 1.0 1 c c c5 28.5000
- 1.0 1 np c5 np 0.0000
- 1.0 1 c5 c5 np 0.0000
- 1.0 1 cp c5 np 0.0000
- 1.0 1 h c5 np 0.0000
- 1.0 1 c5 np c5 0.0000
- 1.0 1 c5 np hn 0.0000
- 1.0 1 c c5 np 0.0000
- 1.0 1 n c' n 0.0000
- 1.0 1 cp o c 0.0000
- 1.0 1 np cp n 0.0000
- 1.0 1 cp cp n 0.0000
- 1.0 1 hn n cp 2.0000
- 1.0 1 n3 c c' 25.0000
- 1.0 1 cp c cp 28.5000
- 1.0 1 c o c 0.0000
- 1.0 1 h* o* h* -14.5000
- 1.0 1 p o c 0.0000
- 1.0 1 p o p 0.0000
- 1.0 1 o p o 80.0000
- 1.0 1 o' p o 40.0000
- 1.0 1 o' p o' 40.0000
- 1.0 1 o- p o- 40.0000
- 1.0 1 o p o- 40.0000
- 1.0 1 h p o- 0.0000
- 1.0 1 c5 np c 0.0000
- 1.0 1 np c o 0.0000
- 1.0 1 np c h 0.0000
- 1.0 1 np c c 0.0000
- 1.0 1 c= c' n 45.9000
- 2.0 19 c=1 c' n 45.9000
- 2.0 19 c=2 c' n 45.9000
- 1.0 1 c' c= c= 28.5000
- 2.0 19 c' c=1 c= 28.5000
- 2.0 19 c' c=2 c= 28.5000
- 2.0 19 c' c= c=1 28.5000
- 2.0 19 c' c=1 c=1 28.5000
- 2.0 19 c' c=2 c=1 28.5000
- 2.0 19 c' c= c=2 28.5000
- 2.0 19 c' c=1 c=2 28.5000
- 2.0 19 c' c=2 c=2 28.5000
- 1.0 1 c c= c= 28.5000
- 2.0 19 c c=1 c= 28.5000
- 2.0 19 c c=2 c= 28.5000
- 2.0 19 c c= c=1 28.5000
- 2.0 19 c c=1 c=1 28.5000
- 2.0 19 c c=2 c=1 28.5000
- 2.0 19 c c= c=2 28.5000
- 2.0 19 c c=1 c=2 28.5000
- 2.0 19 c c=2 c=2 28.5000
- 1.0 1 c c= h 0.0000
- 2.0 19 c c=1 h 0.0000
- 2.0 19 c c=2 h 0.0000
- 1.0 1 c= c c= 28.5000
- 2.0 19 c=1 c c= 28.5000
- 2.0 19 c=2 c c= 28.5000
- 2.0 19 c=1 c c=1 28.5000
- 2.0 19 c=1 c c=2 28.5000
- 2.0 19 c=2 c c=2 28.5000
- 1.0 1 c' c c= 28.5000
- 2.0 19 c' c c=1 28.5000
- 2.0 19 c' c c=2 28.5000
- 1.0 1 h c c= 0.0000
- 2.0 19 h c c=1 0.0000
- 2.0 19 h c c=2 0.0000
- 1.0 1 c= c= h 0.0000
- 2.0 19 c=1 c= h 0.0000
- 2.0 19 c=2 c= h 0.0000
- 2.0 19 c= c=1 h 0.0000
- 2.0 19 c=1 c=1 h 0.0000
- 2.0 19 c=2 c=1 h 0.0000
- 2.0 19 c= c=2 h 0.0000
- 2.0 19 c=1 c=2 h 0.0000
- 2.0 19 c=2 c=2 h 0.0000
- 1.0 1 c= c= np 0.0000
- 2.0 19 c=1 c= np 0.0000
- 2.0 19 c=2 c= np 0.0000
- 2.0 19 c= c=1 np 0.0000
- 2.0 19 c=1 c=1 np 0.0000
- 2.0 19 c=2 c=1 np 0.0000
- 2.0 19 c= c=2 np 0.0000
- 2.0 19 c=1 c=2 np 0.0000
- 2.0 19 c=2 c=2 np 0.0000
- 1.0 1 c= np c= 0.0000
- 2.0 19 c=1 np c= 0.0000
- 2.0 19 c=2 np c= 0.0000
- 2.0 19 c=1 np c=1 0.0000
- 2.0 19 c=1 np c=2 0.0000
- 2.0 19 c=2 np c=2 0.0000
- 1.0 1 o' c' c= 0.0000
- 2.0 19 o' c' c=1 0.0000
- 2.0 19 o' c' c=2 0.0000
- 1.0 1 c c= c' 0.0000
- 2.0 19 c c=1 c' 0.0000
- 2.0 19 c c=2 c' 0.0000
- 1.0 1 h c= np 0.0000
- 2.0 19 h c=1 np 0.0000
- 2.0 19 h c=2 np 0.0000
- 1.0 1 c np c= 0.0000
- 2.0 19 c np c=1 0.0000
- 2.0 19 c np c=2 0.0000
- 1.0 1 cp np c5 0.0000
- 1.0 1 c5 cp np 0.0000
- 1.0 1 c5 cp n 0.0000
- 1.0 1 f c c 0.0000
- 1.0 1 f c h 0.0000
- 1.0 1 cl c c 0.0000
- 1.0 1 cl c h 0.0000
- 1.0 1 br c c 0.0000
- 1.0 1 br c h 0.0000
- 1.0 1 f cp cp 0.0000
- 1.0 1 cl cp cp 0.0000
- 1.0 1 br cp cp 0.0000
- 1.0 1 si c h 23.8000
- 1.0 1 c si c 12.2000
- 1.0 1 c si h 6.7000
- 1.0 1 h si h 17.4000
- 1.0 1 si c si 12.2000
- 1.0 1 c si o 42.0000
- 1.0 1 o si h 27.9000
- 1.0 1 si o si 71.3000
- 1.0 1 o si o 71.3000
- 1.0 1 si o c 77.1000
- 1.3 6 cs c5 c5 0.0000
- 1.3 6 cs c5 h -16.0000
- 1.3 6 c5 cs h -16.0000
- 1.3 6 cs sp cs 0.0000
- 1.3 6 sp cs c5 0.0000
- 1.3 6 sp cs h 0.0000
-! 1.0 1 $$ C$4 $$ 0.0000
-! 1.0 1 $$ C$3 $$ 0.0000
-! 1.0 1 $$ C$2 $$ 0.0000
-! 1.0 1 $$ O$2 $$ 0.0000
-! 1.0 1 $$ N$4 $$ 0.0000
-! 1.0 1 $$ N$3 $$ 0.0000
-! 1.0 1 $$ N$2 $$ 0.0000
-! 1.0 1 $$ S$2 $$ 0.0000
-! 1.0 1 $$ P$4 $$ 0.0000
-! 1.0 1 O$$ N$3 O$$ 0.0000
-! 1.0 1 C$$ S$2 H$$ 0.0000
-! 1.0 1 C$$ S$2 C$$ 0.0000
-! 1.0 1 C$$ S$2 S$$ 0.0000
-
-#bond-angle cvff
-
-> E = K * (R - R0) * (Theta - Theta0)
-
-!Ver Ref I J K K(b,theta) K(b',theta)
-!---- --- ---- ---- ---- ---------- -----------
- 1.0 1 c o c' 57.0000 57.0000
- 1.0 1 h c h 0.0000
- 1.0 1 h c c 12.6000 38.4000
- 1.0 1 c c c 60.2000
- 1.0 1 c c' o' 30.0000 2.0000
- 1.0 1 h c c' 2.0000 38.4000
- 1.0 1 c c c' 60.2000 60.2000
- 1.0 1 c' n hn 23.3000 2.0000
- 1.0 1 c' n c 30.0000 31.5000
- 1.0 1 hn n c 2.0000 23.3000
- 1.0 1 n c c 35.0000 35.0000
- 1.0 1 n c h 40.0000 2.0000
- 1.0 1 n c c' 35.0000 35.0000
- 1.0 1 c c' n 31.5000 2.0000
- 1.0 1 o' c' n 2.0000 2.0000
- 1.0 1 c o ho 57.0000 0.0000
- 1.0 1 o c h 64.4000 0.0000
- 1.0 1 c c o 0.0000 0.0000
- 1.0 1 o c o 0.0000
- 1.0 1 hn n hn 2.0000
- 1.0 1 o' c' o 0.0000 0.0000
- 1.0 1 c c' o 0.0000 0.0000
- 1.0 1 c' o ho 0.0000 0.0000
- 1.0 1 h c' o 0.0000 0.0000
- 1.0 1 h c' o' 2.0000 30.0000
- 1.0 1 o- c' o- 0.0000
- 1.0 1 c c' o- 0.0000 30.0000
- 1.0 1 h c' o- 0.0000 30.0000
- 1.0 1 c n c 50.0000
- 1.0 1 h c' n 0.0000 0.0000
- 1.0 1 cp cp h 50.0000 0.0000
- 1.0 1 cp cp cp -50.0000
- 1.0 1 h c cp 12.6000 38.4000
- 1.0 1 c cp cp -50.0000 -50.0000
- 1.0 1 c c cp 60.2000 60.2000
- 1.0 1 cp o ho 0.0000 0.0000
- 1.0 1 o cp cp 0.0000 0.0000
- 1.0 1 c sh hs 0.0000 0.0000
- 1.0 1 h c sh 0.0000 0.0000
- 1.0 1 h c s 0.0000 0.0000
- 1.0 1 c c sh 50.0000 50.0000
- 1.0 1 c c s 50.0000 50.0000
- 1.0 1 c s c 0.0000
- 1.0 1 c s s 0.0000 0.0000
- 1.0 1 h c n3 0.0000 0.0000
- 1.0 1 hn n3 hn 0.0000
- 1.0 1 c n3 c 0.0000
- 1.0 1 c n3 hn 0.0000 0.0000
- 1.0 1 c c n3 0.0000 0.0000
- 1.0 1 np cp np 0.0000
- 1.0 1 cp cp np 0.0000 0.0000
- 1.0 1 h cp np 0.0000 50.0000
- 1.0 1 cp np cp 0.0000
- 1.0 1 cp np hn 0.0000 0.0000
- 1.0 1 h cp c5 0.0000 50.0000
- 1.0 1 cp cp c5 -50.0000 -50.0000
- 1.0 1 cp c5 c5 0.0000 0.0000
- 1.0 1 c5 c5 h 50.0000 0.0000
- 1.0 1 c5 c5 c5 0.0000
- 1.0 1 h c c5 12.6000 38.4000
- 1.0 1 c c5 c5 -50.0000 -50.0000
- 1.0 1 c c c5 60.2000 60.2000
- 1.0 1 np c5 np 0.0000
- 1.0 1 c5 c5 np 0.0000 0.0000
- 1.0 1 cp c5 np 0.0000 0.0000
- 1.0 1 h c5 np 0.0000 50.0000
- 1.0 1 c5 np c5 0.0000
- 1.0 1 c5 np hn 0.0000 0.0000
- 1.0 1 c c5 np 0.0000 0.0000
- 1.0 1 n c' n 0.0000
- 1.0 1 cp o c 0.0000 0.0000
- 1.0 1 np cp n 0.0000 0.0000
- 1.0 1 cp cp n 0.0000 0.0000
- 1.0 1 hn n cp 2.0000 23.3000
- 1.0 1 n3 c c' 35.0000 35.0000
- 1.0 1 cp c cp 60.2000
- 1.0 1 c o c 57.0000
- 1.0 1 h* o* h* 31.3000
- 1.0 1 p o c 0.0000 0.0000
- 1.0 1 p o p 0.0000
- 1.0 1 o p o 0.0000
- 1.0 1 o' p o 0.0000 0.0000
- 1.0 1 o' p o' 0.0000
- 1.0 1 o- p o- 0.0000
- 1.0 1 o p o- 0.0000 0.0000
- 1.0 1 h p o- 0.0000 60.0000
- 1.0 1 c5 np c 0.0000 0.0000
- 1.0 1 np c o 0.0000 0.0000
- 1.0 1 np c h 0.0000 0.0000
- 1.0 1 np c c 0.0000 0.0000
- 1.0 1 c= c' n 31.5000 2.0000
- 2.0 19 c=1 c' n 31.5000 2.0000
- 2.0 19 c=2 c' n 31.5000 2.0000
- 1.0 1 c' c= c= 60.2000 60.2000
- 2.0 19 c' c=1 c= 60.2000 60.2000
- 2.0 19 c' c=2 c= 60.2000 60.2000
- 2.0 19 c' c= c=1 60.2000 60.2000
- 2.0 19 c' c=1 c=1 60.2000 60.2000
- 2.0 19 c' c=2 c=1 60.2000 60.2000
- 2.0 19 c' c= c=2 60.2000 60.2000
- 2.0 19 c' c=1 c=2 60.2000 60.2000
- 2.0 19 c' c=2 c=2 60.2000 60.2000
- 1.0 1 c c= c= 60.2000 60.2000
- 2.0 19 c c=1 c= 60.2000 60.2000
- 2.0 19 c c=2 c= 60.2000 60.2000
- 2.0 19 c c= c=1 60.2000 60.2000
- 2.0 19 c c=1 c=1 60.2000 60.2000
- 2.0 19 c c=2 c=1 60.2000 60.2000
- 2.0 19 c c= c=2 60.2000 60.2000
- 2.0 19 c c=1 c=2 60.2000 60.2000
- 2.0 19 c c=2 c=2 60.2000 60.2000
- 1.0 1 c c= h 0.0000 38.4000
- 2.0 19 c c=1 h 0.0000 38.4000
- 2.0 19 c c=2 h 0.0000 38.4000
- 1.0 1 c= c c= 60.2000
- 2.0 19 c=1 c c= 60.2000 60.2000
- 2.0 19 c=2 c c= 60.2000 60.2000
- 2.0 19 c=1 c c=1 60.2000
- 2.0 19 c=1 c c=2 60.2000 60.2000
- 2.0 19 c=2 c c=2 60.2000
- 1.0 1 c' c c= 60.2000 60.2000
- 2.0 19 c' c c=1 60.2000 60.2000
- 2.0 19 c' c c=2 60.2000 60.2000
- 1.0 1 h c c= 12.6000 38.4000
- 2.0 19 h c c=1 12.6000 38.4000
- 2.0 19 h c c=2 12.6000 38.4000
- 1.0 1 c= c= h 38.4000 0.0000
- 2.0 19 c=1 c= h 38.4000 0.0000
- 2.0 19 c=2 c= h 38.4000 0.0000
- 2.0 19 c= c=1 h 38.4000 0.0000
- 2.0 19 c=1 c=1 h 38.4000 0.0000
- 2.0 19 c=2 c=1 h 38.4000 0.0000
- 2.0 19 c= c=2 h 38.4000 0.0000
- 2.0 19 c=1 c=2 h 38.4000 0.0000
- 2.0 19 c=2 c=2 h 38.4000 0.0000
- 2.0 19 c= c= np 0.0000 0.0000
- 2.0 19 c=1 c= np 0.0000 0.0000
- 2.0 19 c=2 c= np 0.0000 0.0000
- 2.0 19 c= c=1 np 0.0000 0.0000
- 2.0 19 c=1 c=1 np 0.0000 0.0000
- 2.0 19 c=2 c=1 np 0.0000 0.0000
- 1.0 1 c= c=2 np 0.0000 0.0000
- 2.0 19 c=1 c=2 np 0.0000 0.0000
- 2.0 19 c=2 c=2 np 0.0000 0.0000
- 1.0 1 c= np c= 0.0000
- 2.0 19 c=1 np c= 0.0000 0.0000
- 2.0 19 c=2 np c= 0.0000 0.0000
- 2.0 19 c=1 np c=1 0.0000
- 2.0 19 c=1 np c=2 0.0000 0.0000
- 2.0 19 c=2 np c=2 0.0000
- 1.0 1 o' c' c= 0.0000 0.0000
- 2.0 19 o' c' c=1 0.0000 0.0000
- 2.0 19 o' c' c=2 0.0000 0.0000
- 1.0 1 c c= c' 0.0000 0.0000
- 2.0 19 c c=1 c' 0.0000 0.0000
- 2.0 19 c c=2 c' 0.0000 0.0000
- 1.0 1 h c= np 0.0000 50.0000
- 2.0 19 h c=1 np 0.0000 50.0000
- 2.0 19 h c=2 np 0.0000 50.0000
- 1.0 1 c np c= 0.0000 0.0000
- 2.0 19 c np c=1 0.0000 0.0000
- 2.0 19 c np c=2 0.0000 0.0000
- 1.0 1 cp np c5 0.0000 0.0000
- 1.0 1 c5 cp np 0.0000 0.0000
- 1.0 1 c5 cp n 0.0000 0.0000
- 1.0 1 f c c 0.0000 0.0000
- 1.0 1 f c h 0.0000 0.0000
- 1.0 1 cl c c 0.0000 0.0000
- 1.0 1 cl c h 0.0000 0.0000
- 1.0 1 br c c 0.0000 0.0000
- 1.0 1 br c h 0.0000 0.0000
- 1.0 1 f cp cp 0.0000 0.0000
- 1.0 1 cl cp cp 0.0000 0.0000
- 1.0 1 br cp cp 0.0000 0.0000
- 1.0 1 si c h 24.5000 16.2000
- 1.0 1 c si c 1.3000
- 1.0 1 c si h 1.9000 -4.1000
- 1.0 1 h si h 4.2000
- 1.0 1 si c si 20.0000
- 1.0 1 c si o -19.0000 45.0000
- 1.0 1 o si h 0.0000 -6.4000
- 1.0 1 si o si 19.0000
- 1.0 1 o si o 11.0000
- 1.0 1 si o c 80.0000 62.0000
- 1.3 6 cs c5 c5 0.0000 0.0000
- 1.3 6 cs c5 h 50.0000 0.0000
- 1.3 6 c5 cs h 50.0000 0.0000
- 1.3 6 cs sp cs 0.0000
- 1.3 6 sp cs c5 0.0000 0.0000
- 1.3 6 sp cs h 0.0000 0.0000
-! 1.0 1 $$ C$4 $$ 0.0000
-! 1.0 1 $$ C$3 $$ 0.0000
-! 1.0 1 $$ C$2 $$ 0.0000
-! 1.0 1 $$ O$2 $$ 0.0000
-! 1.0 1 $$ N$4 $$ 0.0000
-! 1.0 1 $$ N$3 $$ 0.0000
-! 1.0 1 $$ N$2 $$ 0.0000
-! 1.0 1 $$ S$2 $$ 0.0000
-! 1.0 1 $$ P$4 $$ 0.0000
-! 1.0 1 O$$ N$3 O$$ 0.0000
-! 1.0 1 C$$ S$2 H$$ 0.0000 0.0000
-! 1.0 1 C$$ S$2 C$$ 0.0000
-! 1.0 1 C$$ S$2 S$$ 0.0000 0.0000
-
-#torsion_1 cvff
-
-> E = Kphi * [ 1 + cos(n*Phi - Phi0) ]
-
-!Ver Ref I J K L Kphi n Phi0
-!---- --- ---- ---- ---- ---- ------- ------ -------
- 3.1 23 * cl- mg2+ * 00.0000 2 000.0000
- 3.2 24 * sy oy * 00.0000 2 000.0000
- 3.2 34 * py oy * 00.0000 2 000.0000
- 3.2 34 * vy oy * 00.0000 2 000.0000
- 3.2 35 * ti4c oy * 00.0000 2 000.0000
- 3.2 35 * ca2c oy * 00.0000 2 000.0000
- 3.2 36 * nh4+ oy * 00.0000 2 000.0000
- 3.2 36 * so4y oy * 00.0000 2 000.0000
- 3.2 36 * cly- oy * 00.0000 2 000.0000
- 3.2 35 * sr2c oy * 00.0000 2 000.0000
- 3.2 34 * ayt oy * 00.0000 2 000.0000
- 3.2 24 * ay oy * 00.0000 2 000.0000
- 3.1 23 * sz oz * 00.0000 2 000.0000
- 3.1 23 * az oz * 00.0000 2 000.0000
- 3.1 23 * pz oz * 00.0000 2 000.0000
- 3.1 23 * ga oz * 00.0000 2 000.0000
- 3.1 23 * ge oz * 00.0000 2 000.0000
- 3.1 23 * tioc oz * 00.0000 2 000.0000
- 3.1 23 * titd oz * 00.0000 2 000.0000
- 3.1 23 * li+ oz * 00.0000 2 000.0000
- 3.2 24 * nac+ oy * 00.0000 2 000.0000
- 3.1 23 * na+ oz * 00.0000 2 000.0000
- 3.1 23 * k+ oz * 00.0000 2 000.0000
- 3.1 23 * rb+ oz * 00.0000 2 000.0000
- 3.1 23 * cs+ oz * 00.0000 2 000.0000
- 3.2 24 * mg2c oy * 00.0000 2 000.0000
- 3.3 25 * mn4c oy * 00.0000 2 000.0000
- 3.3 25 * mn3c oy * 00.0000 2 000.0000
- 3.3 25 * co2c oy * 00.0000 2 000.0000
- 3.3 25 * ni2c oy * 00.0000 2 000.0000
- 3.3 25 * lic+ oy * 00.0000 2 000.0000
- 3.1 23 * mg2+ oz * 00.0000 2 000.0000
- 3.1 23 * ca2+ oz * 00.0000 2 000.0000
- 3.1 23 * ba2+ oz * 00.0000 2 000.0000
- 3.1 23 * cu2+ oz * 00.0000 2 000.0000
- 3.2 24 * fe2c oy * 00.0000 2 000.0000
- 3.1 26 * f- oz * 00.0000 2 000.0000
- 3.1 23 * cl- oz * 00.0000 2 000.0000
- 3.1 23 * br- oz * 00.0000 2 000.0000
- 3.1 23 * i- oz * 00.0000 2 000.0000
- 3.1 23 * so4 oz * 00.0000 2 000.0000
- 3.2 24 * hocl oy * 00.0000 2 000.0000
- 3.2 27 * pd2+ oy * 00.0000 2 000.0000
- 3.4 30 * lioh o* * 00.0000 2 000.0000
- 3.4 30 * naoh o* * 00.0000 2 000.0000
- 3.4 30 * koh o* * 00.0000 2 000.0000
- 3.4 30 * foh o* * 00.0000 2 000.0000
- 3.4 30 * cloh o* * 00.0000 2 000.0000
- 3.4 33 * beoh o* * 00.0000 2 000.0000
- 3.0 22 * cp no * 10.0000 2 180.0000
- 1.0 1 * cp c' * 10.0000 2 180.0000
- 1.0 1 * c c * 1.4225 3 0.0000
- 1.0 1 * c c' * 0.0000 0 0.0000
- 1.0 1 * c n * 0.0000 0 0.0000
- 1.0 1 * c o * 0.3900 3 0.0000
- 1.0 1 * c of * 0.3900 3 0.0000
- 1.0 1 * c' n2 * 6.0000 2 180.0000
- 1.0 1 * cr n2 * 13.6000 2 180.0000
- 1.0 1 * n cr * 13.6000 2 180.0000
- 1.0 1 * c' o * 4.5000 2 180.0000
- 1.0 1 * cp cp * 12.0000 2 180.0000
- 1.0 1 * cp c * 0.0000 2 0.0000
- 1.9 17 cp cp c cp 0.6750 4 0.0000
- 1.0 1 * ct ct * 0.0000 0 0.0000
- 1.0 1 * c ct * 0.0000 0 0.0000
- 1.0 1 * c' ct * 0.0000 0 0.0000
- 1.0 1 * o ct * 0.0000 0 0.0000
- 1.0 1 * n ct * 0.0000 0 0.0000
- 1.0 1 * s ct * 0.0000 0 0.0000
- 1.0 1 * cp ct * 0.0000 0 0.0000
- 1.0 1 * ct nt * 0.0000 0 0.0000
- 1.3 5 * c nt * 0.0000 0 0.0000
- 1.3 5 * c' nt * 0.0000 0 0.0000
- 1.3 5 * o nt * 0.0000 0 0.0000
- 1.3 5 * n nt * 0.0000 0 0.0000
- 1.3 5 * s nt * 0.0000 0 0.0000
- 1.3 5 * cp nt * 0.0000 0 0.0000
- 1.0 1 * cp o * 1.5000 2 180.0000
- 1.9 16 cp cp o c 1.8000 2 180.0000
- 1.0 1 * cp of * 3.5000 2 180.0000
- 1.0 1 * c sh * 0.4200 3 0.0000
- 1.0 1 * c s * 0.4200 3 0.0000
- 1.0 1 * s s * 5.5000 2 0.0000
- 1.0 1 * n3 c * 0.8000 3 0.0000
- 1.0 1 * n2 c * 0.0000 0 0.0000
- 1.0 1 * cp np * 4.0000 2 180.0000
- 1.0 1 * cp n2 * 10.0000 2 180.0000
- 1.0 1 * cp n * 10.0000 2 180.0000
- 1.0 1 * p o * 0.7500 3 0.0000
- 1.0 1 * c= np * 4.0000 2 180.0000
- 2.0 19 * c=1 np * 4.0000 2 180.0000
- 2.0 19 * c=2 np * 4.0000 2 180.0000
- 1.0 1 * c= c= * 16.3000 2 180.0000
- 2.0 19 * c=1 c= * 16.3000 2 180.0000
- 2.0 19 * c=2 c= * 16.3000 2 180.0000
- 2.0 19 * c=1 c=1 * 16.3000 2 180.0000
- 2.0 19 * c=1 c=2 * 16.3000 2 180.0000
- 2.0 19 * c=2 c=2 * 16.3000 2 180.0000
- 1.0 1 * c= c * 1.2660 3 0.0000
- 2.0 19 * c=1 c * 1.2660 3 0.0000
- 2.0 19 * c=2 c * 1.2660 3 0.0000
- 1.0 1 * np c * 0.0000 0 0.0000
- 1.0 1 * c' c= * 1.8000 2 180.0000
- 2.0 19 * c' c=1 * 1.8000 2 180.0000
- 2.0 19 * c' c=2 * 1.8000 2 180.0000
- 1.3 6 * cs cp * 6.0000 2 180.0000
- 1.3 6 cs sp cs cp 12.0000 2 180.0000
- 1.3 6 cs sp cs h 3.9316 2 180.0000
- 1.3 6 sp cs cp cp 6.4517 2 180.0000
- 1.3 6 sp cs cp h 2.0000 2 180.0000
- 1.0 1 c c' n c 3.2000 2 180.0000
- 1.0 1 c c' n hn 1.2000 2 180.0000
- 1.0 1 o' c' n c 3.8000 2 180.0000
- 1.0 1 o' c' n hn 1.8000 2 180.0000
- 1.0 1 h c' n c 3.2000 2 180.0000
- 1.0 1 h c si c 0.4000 3 0.0000
- 1.0 1 h c si h 0.2800 3 0.0000
- 1.0 1 c si c si -1.7000 3 0.0000
- 1.0 1 h si c si 1.0000 3 0.0000
- 1.0 1 h c si o -0.1000 3 0.0000
- 1.0 1 c si o si 0.4000 3 0.0000
- 1.0 1 h si o si 1.0000 3 0.0000
- 1.0 1 si o si o 0.3000 3 0.0000
- 1.0 1 o si o c 0.1000 3 0.0000
- 1.0 1 h si o c -0.1000 3 0.0000
- 1.0 1 si o c h 0.7000 3 0.0000
-! 1.6 12 $$ N$3 C$3 O$3 0.0000 0 0.0000
-! 1.0 1 $$ C$1 C$1 $$ 1.4225 3 0.0000
-! 1.0 1 $$ C$2 C$2 $$ 12.0000 2 180.0000
-! 1.0 1 $$ C$3 C$3 $$ 16.3000 2 180.0000
-! 1.0 1 $$ C$5 C$5 $$ 0.0000 2 180.0000
-! 1.0 1 $$ C$1 C$5 $$ 0.0000 2 180.0000
-! 1.0 1 $$ C$1 O$1 $$ 0.3900 3 0.0000
-! 1.0 1 $$ C$1 N$1 $$ 0.3000 3 0.0000
-! 1.0 1 $$ C$2 N$2 $$ 4.0000 2 180.0000
-! 1.0 1 $$ C$3 N$3 $$ 16.3000 2 180.0000
-! 1.0 1 $$ C$5 N$5 $$ 0.0000 2 180.0000
-! 1.0 1 $$ C$1 S$1 $$ 0.4200 3 0.0000
-! 1.0 1 $$ S$1 S$1 $$ 5.5000 2 0.0000
-! 1.0 1 $$ O$1 O$1 $$ 0.3900 3 0.0000
-! 1.0 1 $$ O$1 N$1 $$ 0.3900 3 0.0000
-! 1.0 1 $$ O$1 P$1 $$ 0.7500 2 180.0000
-! 1.0 1 $$ N$1 N$1 $$ 0.3000 3 0.0000
-
-#angle-angle-torsion_1 cvff
-
-> E = K * (Theta - Theta0) * (Theta' - Theta0') * cos(Phi)
-!Ver Ref I J K L K(Ang,Ang,Tor)
-!---- --- ---- ---- ---- ---- --------------
- 1.0 1 * c c * -10.5000
- 1.0 1 * c c' * 0.0000
- 1.0 1 * c n * 0.0000
- 1.0 1 * c o * 0.0000
- 1.0 1 * c of * 0.0000
- 1.0 1 * c' n2 * 0.0000
- 1.0 1 * cr n2 * 0.0000
- 1.0 1 * n cr * 0.0000
- 1.0 1 * c' o * 0.0000
- 1.0 1 * cp cp * -8.5000
- 1.0 1 * cp c * 0.0000
- 1.0 1 * ct ct * 0.0000
- 1.0 1 * c ct * 0.0000
- 1.0 1 * c' ct * 0.0000
- 1.0 1 * o ct * 0.0000
- 1.0 1 * n ct * 0.0000
- 1.0 1 * s ct * 0.0000
- 1.0 1 * cp ct * 0.0000
- 1.0 1 * ct nt * 0.0000
- 1.0 1 * cp o * 0.0000
- 1.0 1 * cp of * 0.0000
- 1.0 1 * c sh * -10.5000
- 1.0 1 * c s * -10.5000
- 1.0 1 * s s * 0.0000
- 1.0 1 * n3 c * -10.5000
- 1.0 1 * n2 c * 0.0000
- 1.0 1 * cp np * 0.0000
- 1.0 1 * cp n2 * 0.0000
- 1.0 1 * cp n * 0.0000
- 1.0 1 * cp c' * 0.0000
- 1.0 1 * p o * 0.0000
- 1.0 1 * c= np * 0.0000
- 2.0 19 * c=1 np * 0.0000
- 2.0 19 * c=2 np * 0.0000
- 1.0 1 * c= c= * 0.0000
- 2.0 19 * c=1 c= * 0.0000
- 2.0 19 * c=2 c= * 0.0000
- 2.0 19 * c=1 c=1 * 0.0000
- 2.0 19 * c=1 c=2 * 0.0000
- 2.0 19 * c=2 c=2 * 0.0000
- 1.0 1 * c= c * 0.0000
- 2.0 19 * c=1 c * 0.0000
- 2.0 19 * c=2 c * 0.0000
- 1.0 1 * np c * 0.0000
- 1.0 1 * c' c= * 0.0000
- 2.0 19 * c' c=1 * 0.0000
- 2.0 19 * c' c=2 * 0.0000
- 1.3 6 * cs cp * -8.5000
- 1.3 6 cs sp cs cp -8.5000
- 1.3 6 cs sp cs h -8.5000
- 1.3 6 sp cs cp cp -8.5000
- 1.3 6 sp cs cp h -8.5000
- 1.0 1 c c' n c -8.0000
- 1.0 1 c c' n hn -12.0000
- 1.0 1 o' c' n c -8.0000
- 1.0 1 o' c' n hn -12.0000
- 1.0 1 h c' n c -8.0000
- 1.0 1 h c si c 0.0000
- 1.0 1 h c si h 0.0000
- 1.0 1 c si c si 0.0000
- 1.0 1 h si c si 0.0000
- 1.0 1 h c si o 0.0000
- 1.0 1 c si o si 0.0000
- 1.0 1 h si o si 0.0000
- 1.0 1 si o si o 0.0000
- 1.0 1 o si o c 0.0000
- 1.0 1 h si o c 0.0000
- 1.0 1 si o c h 0.0000
-
-#out_of_plane cvff
-
-> E = Kchi * [ 1 + cos(n*Chi - Chi0) ]
-
-!Ver Ref I J K L Kchi n Chi0
-!---- --- ---- ---- ---- ---- ------- ------ -------
- 3.0 22 c' cp cp cp 10.0000 2 180.0000
- 3.0 22 cp c' o' o' 10.0000 2 180.0000
- 3.0 22 cp no o' o' 10.0000 2 180.0000
- 3.0 22 cp cp cp no 10.0000 2 180.0000
- 1.0 1 c c' n o' 10.0000 2 180.0000
- 1.0 1 c' n c hn 0.0500 2 180.0000
- 1.0 1 c c' n2 o' 10.0000 2 180.0000
- 1.0 1 h c' n2 o' 10.0000 2 180.0000
- 1.0 1 hn n2 c' hn 0.0500 2 180.0000
- 1.0 1 c c' o' o' 11.6000 2 180.0000
- 1.0 1 h c' o' o' 11.6000 2 180.0000
- 1.0 1 c' n c c 0.0500 2 180.0000
- 1.0 1 h c' o' n 0.0500 2 180.0000
- 1.0 1 cp cp cp h 0.3700 2 180.0000
- 1.0 1 cp cp cp c 0.3700 2 180.0000
- 1.0 1 cp cp cp cp 0.3700 2 180.0000
- 1.0 1 cp cp cp o' 0.0000 2 180.0000
- 1.0 1 cp cp h np 0.3700 2 180.0000
- 1.0 1 h cp np np 0.3700 2 180.0000
- 1.0 1 cp cp cp np 0.3700 2 180.0000
- 1.0 1 n2 cp np np 0.3700 2 180.0000
- 1.0 1 cp n2 hn hn 0.0000 2 180.0000
- 1.0 1 n c' n2 n2 10.0000 2 180.0000
- 1.0 1 hn np cp cp 0.3700 2 180.0000
- 1.0 1 c cp cp np 0.3700 2 180.0000
- 1.0 1 n2 cp cp np 0.3700 2 180.0000
- 1.0 1 c= c' n2 o' 10.0000 2 180.0000
- 1.0 1 c c= c' c= 11.1000 2 180.0000
- 1.0 1 h c= np c= 11.1000 2 180.0000
- 1.0 1 h c= c c= 11.1000 2 180.0000
- 1.0 1 c np cp cp 0.3700 2 180.0000
- 1.0 1 cp cp np np 0.3700 2 180.0000
- 1.3 6 sp cs cp h 2.9998 2 180.0000
- 1.3 6 cp cp cs h 0.3700 2 180.0000
- 1.3 7 h c' s' h 7.5300 2 180.0000
- 1.3 7 c c' c s' 7.5300 2 180.0000
-
-#out_of_plane-out_of_plane cvff
-
-> E = Koo * Chi * Chi'
-
-!Ver Ref I J K L Koo
-!---- --- ---- ---- ---- ---- -------
- 1.0 1 c c' n o' 0.0100
- 1.0 1 c' n c hn 0.0100
- 1.0 1 c c' n2 o' 0.0100
- 1.0 1 h c' n2 o' 0.0100
- 1.0 1 hn n2 c' hn 0.0100
- 1.0 1 c c' o' o' 0.0000
- 1.0 1 h c' o' o' 0.0000
- 1.0 1 c' n c c 0.0000
- 1.0 1 h c' o' n 0.0000
- 1.0 1 cp cp cp h 0.0000
- 1.0 1 cp cp cp c 0.0000
- 1.0 1 cp cp cp cp 0.0000
- 1.0 1 cp cp cp o' 0.0000
- 1.0 1 cp cp h np 0.0000
- 1.0 1 h cp np np 0.0000
- 1.0 1 cp cp cp np 0.0000
- 1.0 1 n2 cp np np 0.0000
- 1.0 1 cp n2 hn hn 0.0000
- 1.0 1 n c' n2 n2 0.0100
- 1.0 1 hn np cp cp 0.0000
- 1.0 1 c cp cp np 0.0000
- 1.0 1 n2 cp cp np 0.0000
- 1.0 1 c= c' n2 o' 0.0100
- 1.0 1 c c= c' c= 0.0000
- 1.0 1 h c= np c= 0.0000
- 1.0 1 h c= c c= 0.0000
- 1.0 1 c np cp cp 0.0000
- 1.0 1 cp cp np np 0.0000
- 1.3 6 sp cs cp h 0.0000
- 1.3 6 cp cp cs h 0.0000
-
-#angle-angle cvff
-
-> E = K * (Theta - Theta0) * (Theta' - Theta0')
-
-! J' I' K'
-!Ver Ref I J K K
-!---- --- ---- ---- ---- ---- -------
- 1.0 1 c c c c -7.9000
- 1.0 1 h c h h 0.0000
- 1.0 1 h c h c 0.0000
- 1.0 1 h c c h -7.9000
- 1.0 1 h c c c -7.9000
- 1.0 1 c c h c 0.0000
- 1.0 1 h c h c' 0.0000
- 1.0 1 h c c' h -7.5000
- 1.0 1 c' n hn c 0.0000
- 1.0 1 c' n c hn -7.5000
- 1.0 1 c n c' hn 0.0000
- 1.0 1 c c n h -7.9000
- 1.0 1 c c h n -7.9000
- 1.0 1 h c c n -7.9000
- 1.0 1 c c c' h -7.9000
- 1.0 1 c c h c' 0.0000
- 1.0 1 c' c c h -7.9000
- 1.0 1 n c h c' -7.9000
- 1.0 1 n c c' h -7.9000
- 1.0 1 c' c n h -7.9000
- 1.0 1 n c c c' -7.9000
- 1.0 1 n c c' c -7.9000
- 1.0 1 c c n c' -7.9000
- 1.0 1 c c' o' n 0.0000
- 1.0 1 c c' n o' -7.5000
- 1.0 1 n c' c o' 0.0000
- 1.0 1 h c n h -7.5000
- 1.0 1 h c h n 0.0000
- 1.0 1 h c o h 0.0000
- 1.0 1 h c h o 0.0000
- 1.0 1 h c c o 0.0000
- 1.0 1 h c o c 0.0000
- 1.0 1 c c h o 0.0000
- 1.0 1 c c c o 0.0000
- 1.0 1 c c o c 0.0000
- 1.0 1 hn n c' hn 0.0000
- 1.0 1 hn n hn c' 0.0000
- 1.0 1 c c' o' o 0.0000
- 1.0 1 c c' o o' 0.0000
- 1.0 1 o c' c o' 0.0000
- 1.0 1 o' c' h o 0.0000
- 1.0 1 h c' o' o 0.0000
- 1.0 1 h c' o o' 0.0000
- 1.0 1 h c' o- o- 0.0000
- 1.0 1 o- c' h o- 0.0000
- 1.0 1 c c' o- o- 0.0000
- 1.0 1 o- c' c o- 0.0000
- 1.0 1 c' n c c 10.0000
- 1.0 1 c n c' c 10.0000
- 1.0 1 h c' o' n 0.0000
- 1.0 1 o' c' n h 0.0000
- 1.0 1 o' c' h n 0.0000
- 1.0 1 cp cp h cp 14.0000
- 1.0 1 cp cp cp h 10.0000
- 1.0 1 cp c h h 0.0000
- 1.0 1 h c cp h -7.9000
- 1.0 1 cp cp c cp 0.0000
- 1.0 1 c cp cp cp 0.0000
- 1.0 1 cp c c h -7.9000
- 1.0 1 h c cp c -7.9000
- 1.0 1 cp c h c 0.0000
- 1.0 1 cp cp cp o 0.0000
- 1.0 1 cp cp o cp 0.0000
- 1.0 1 h c s h -10.0000
- 1.0 1 h c sh h -10.0000
- 1.0 1 s c h h 0.0000
- 1.0 1 sh c h h 0.0000
- 1.0 1 h c s c 0.0000
- 1.0 1 h c sh c 0.0000
- 1.0 1 c c h s 0.0000
- 1.0 1 c c h sh 0.0000
- 1.0 1 h c c s 0.0000
- 1.0 1 h c c sh 0.0000
- 1.0 1 c c h n3 0.0000
- 1.0 1 hn n3 hn hn 0.0000
- 1.0 1 c c n3 h 0.0000
- 1.0 1 h c c n3 0.0000
- 1.0 1 h c h n3 0.0000
- 1.0 1 h c n3 h 0.0000
- 1.0 1 c n3 c hn 0.0000
- 1.0 1 c n3 hn c 0.0000
- 1.0 1 c n hn hn 0.0000
- 1.0 1 hn n c hn 0.0000
- 1.0 1 c n3 hn hn 0.0000
- 1.0 1 hn n3 c hn 0.0000
- 1.0 1 c n3 c c 0.0000
- 1.0 1 h cp cp np 0.0000
- 1.0 1 h cp np cp 0.0000
- 1.0 1 cp cp h np 0.0000
- 1.0 1 np cp h np 0.0000
- 1.0 1 np cp np h 0.0000
- 1.0 1 cp np hn cp 0.0000
- 1.0 1 cp np cp hn 0.0000
- 1.0 1 cp cp h c5 0.0000
- 1.0 1 h cp cp c5 0.0000
- 1.0 1 h cp c5 cp 0.0000
- 1.0 1 c5 c5 c5 cp 0.0000
- 1.0 1 c5 c5 cp c5 0.0000
- 1.0 1 np c5 cp c5 0.0000
- 1.0 1 cp c5 np c5 0.0000
- 1.0 1 cp c5 c5 np 0.0000
- 1.0 1 hn np c5 c5 0.0000
- 1.0 1 c5 np hn c5 0.0000
- 1.0 1 h c5 np c5 0.0000
- 1.0 1 np c5 h c5 0.0000
- 1.0 1 h c5 c5 np 0.0000
- 1.0 1 h c5 c5 c5 0.0000
- 1.0 1 c5 c5 h c5 0.0000
- 1.0 1 h c c c5 0.0000
- 1.0 1 h c c5 c 0.0000
- 1.0 1 c c h c5 0.0000
- 1.0 1 h c c5 h 0.0000
- 1.0 1 h c h c5 0.0000
- 1.0 1 c5 c5 c c5 0.0000
- 1.0 1 c c5 c5 c5 0.0000
- 1.0 1 np c5 c c5 0.0000
- 1.0 1 c c5 np c5 0.0000
- 1.0 1 c c5 c5 np 0.0000
- 1.0 1 h c5 np np 0.0000
- 1.0 1 np c5 h np 0.0000
- 1.0 1 n c' n n 0.0000
- 1.0 1 np cp np n 0.0000
- 1.0 1 np cp n np -8.0000
- 1.0 1 cp n hn hn 0.0000
- 1.0 1 hn n cp hn -8.0000
- 1.0 1 c c n3 c' -7.9000
- 1.0 1 c c c' n3 -7.9000
- 1.0 1 c' c c n3 -7.9000
- 1.0 1 h c n3 c' -7.9000
- 1.0 1 h c c' n3 -7.9000
- 1.0 1 c' c h n3 -7.9000
- 1.0 1 n cp np cp 0.0000
- 1.0 1 n cp cp np 0.0000
- 1.0 1 cp cp n np 0.0000
- 1.0 1 h c cp cp 0.0000
- 1.0 1 cp c h cp 0.0000
- 1.0 1 o' c' n c= 0.0000
- 1.0 1 o' c' c= n 0.0000
- 1.0 1 n c' o' c= 0.0000
- 1.0 1 c c= c' c= 0.0000
- 1.0 1 c' c= c c= 0.0000
- 1.0 1 c c= c= c' 0.0000
- 1.0 1 h c c= c= 0.0000
- 1.0 1 h c c= h 0.0000
- 1.0 1 c= c h c= 0.0000
- 1.0 1 h c h c= 0.0000
- 1.0 1 h c= c= np 0.0000
- 1.0 1 np c= h c= 0.0000
- 1.0 1 h c= np c= 0.0000
- 1.0 1 h c= c c= 0.0000
- 1.0 1 h c= c= c 0.0000
- 1.0 1 c c= h c= 0.0000
- 1.0 1 c np c= c= 0.0000
- 1.0 1 c= np c c= 0.0000
- 1.0 1 h c n c= 0.0000
- 1.0 1 c= c h n 0.0000
- 1.0 1 c' c n c= 0.0000
- 1.0 1 h c c= n 0.0000
- 1.0 1 c' c c= n 0.0000
- 1.0 1 c= c c' n 0.0000
- 1.0 1 c' c h c= 0.0000
- 1.0 1 h c c= c' 0.0000
- 1.0 1 h c c' c= 0.0000
- 1.0 1 c c np o 0.0000
- 1.0 1 h c np c 0.0000
- 1.0 1 o c c np 0.0000
- 1.0 1 h c c np 0.0000
- 1.0 1 h c np o 0.0000
- 1.0 1 c c o np 0.0000
- 1.0 1 h c o np 0.0000
- 1.0 1 c c h np 0.0000
- 1.0 1 o c h np 0.0000
- 1.0 1 c5 np c c5 0.0000
- 1.0 1 c np c5 c5 0.0000
- 1.0 1 np c5 c5 c5 0.0000
- 1.0 1 np c5 np c5 0.0000
- 1.0 1 n cp np c5 0.0000
- 1.0 1 np cp n c5 0.0000
- 1.0 1 n cp c5 np 0.0000
- 1.0 1 np c5 c5 np 0.0000
- 1.0 1 o- p o o- 0.0000
- 1.0 1 o p o- o- 0.0000
- 1.0 1 o- p o- o- 0.0000
- 1.0 1 h p o- o- 30.0000
- 1.0 1 o- p h o- 30.0000
- 1.0 1 o' p o o 0.0000
- 1.0 1 o' p o o' 0.0000
- 1.0 1 o p o' o 0.0000
- 1.0 1 o' p o' o 0.0000
-
-
-
-#morse_bond cvff_auto
-
-> E = D * (1 - exp(-ALPHA*(R - R0)))^2
-
-!Ver Ref I J R0 D ALPHA
-!---- --- ---- ---- ------- -------- -------
- 2.0 18 c3m_ c3m_ 1.5100 88.0000 1.9150
- 2.0 18 c3m_ c4m_ 1.5260 88.0000 1.9150
- 2.0 18 c3m_ c_ 1.5260 88.0000 1.9150
- 2.0 18 c3m_ c'_ 1.5200 76.0000 1.9300
- 2.0 18 c3m_ cp_ 1.5100 76.0000 1.9300
- 2.0 18 c3m_ c=_ 1.5000 80.7000 2.0000
- 2.0 18 c3m_ c=_1 1.5000 80.7000 2.0000
- 2.0 18 c3m_ c=_2 1.5000 80.7000 2.0000
- 2.0 18 c3m_ c=_3 1.5000 80.7000 2.0000
- 2.0 18 c3m_ ct_ 1.4000 85.0000 2.0000
- 2.0 18 c3m_ na_ 1.4700 68.0000 2.2900
- 2.0 18 c3m_ n3m_ 1.4850 68.0000 2.2900
- 2.0 18 c3m_ n4m_ 1.4700 68.0000 2.2900
- 2.0 18 c3m_ n_ 1.4600 72.0000 2.2900
- 2.0 18 c3m_ np_ 1.4750 84.2000 2.0000
- 2.0 18 c3m_ n=_ 1.4750 84.2000 2.0000
- 2.0 18 c3m_ n=_1 1.4750 84.2000 2.0000
- 2.0 18 c3m_ n=_2 1.4750 84.2000 2.0000
- 2.0 18 c3m_ n=_3 1.4750 84.2000 2.0000
- 2.0 18 c3m_ n+_ 1.4620 67.7209 2.0000
- 2.0 18 c3m_ o_ 1.4250 68.3000 2.0000
- 2.0 18 c3m_ o'_ 1.3800 79.7371 2.0000
- 2.0 18 c3m_ o3e_ 1.4340 68.3000 2.0000
- 2.0 18 c3m_ o4e_ 1.4250 68.3000 2.0000
- 2.0 18 c3m_ op_ 1.3800 86.6371 2.0000
- 2.0 18 c3m_ s_ 1.8000 57.0000 2.0000
- 2.0 18 c3m_ sp_ 1.7700 60.6331 2.0000
- 2.0 18 c3m_ s'_ 1.7700 64.3331 2.0000
- 2.0 18 c3m_ s3e_ 1.8000 57.0000 2.0000
- 2.0 18 c3m_ s4e_ 1.8000 57.0000 2.0000
- 2.0 18 c3m_ h_ 1.1050 108.6000 1.7710
- 2.0 18 c3m_ p_ 1.7500 62.2836 2.0000
- 2.0 18 c3m_ f_ 1.3630 124.0000 2.0000
- 2.0 18 c3m_ cl_ 1.7610 78.5000 2.0000
- 2.0 18 c3m_ br_ 1.9200 55.9000 2.0000
- 2.0 18 c3m_ si_ 1.8090 59.5000 2.0000
- 2.0 18 c3m_ i_ 2.1200 50.0000 2.0000
- 2.0 18 c4m_ c4m_ 1.5520 88.0000 1.9150
- 2.0 18 c4m_ c_ 1.5260 88.0000 1.9150
- 2.0 18 c4m_ c'_ 1.5200 76.0000 1.9300
- 2.0 18 c4m_ cp_ 1.5100 76.0000 1.9300
- 2.0 18 c4m_ c=_ 1.5000 80.7000 2.0000
- 2.0 18 c4m_ c=_1 1.5000 80.7000 2.0000
- 2.0 18 c4m_ c=_2 1.5000 80.7000 2.0000
- 2.0 18 c4m_ c=_3 1.5000 80.7000 2.0000
- 2.0 18 c4m_ ct_ 1.4000 85.0000 2.0000
- 2.0 18 c4m_ na_ 1.4700 68.0000 2.2900
- 2.0 18 c4m_ n3m_ 1.4700 68.0000 2.2900
- 2.0 18 c4m_ n4m_ 1.4670 68.0000 2.2900
- 2.0 18 c4m_ n_ 1.4600 72.0000 2.2900
- 2.0 18 c4m_ np_ 1.4750 84.2000 2.0000
- 2.0 18 c4m_ n=_ 1.4750 84.2000 2.0000
- 2.0 18 c4m_ n=_1 1.4750 84.2000 2.0000
- 2.0 18 c4m_ n=_2 1.4750 84.2000 2.0000
- 2.0 18 c4m_ n=_3 1.4750 84.2000 2.0000
- 2.0 18 c4m_ n+_ 1.4620 67.7209 2.0000
- 2.0 18 c4m_ o_ 1.4250 68.3000 2.0000
- 2.0 18 c4m_ o'_ 1.3800 79.7371 2.0000
- 2.0 18 c4m_ o3e_ 1.4250 68.3000 2.0000
- 2.0 18 c4m_ o4e_ 1.4462 68.3000 2.0000
- 2.0 18 c4m_ op_ 1.3800 86.6371 2.0000
- 2.0 18 c4m_ s_ 1.8000 57.0000 2.0000
- 2.0 18 c4m_ sp_ 1.7700 60.6331 2.0000
- 2.0 18 c4m_ s'_ 1.7700 64.3331 2.0000
- 2.0 18 c4m_ s3e_ 1.8000 57.0000 2.0000
- 2.0 18 c4m_ s4e_ 1.8470 57.0000 2.0000
- 2.0 18 c4m_ h_ 1.1050 108.6000 1.7710
- 2.0 18 c4m_ p_ 1.7500 62.2836 2.0000
- 2.0 18 c4m_ f_ 1.3630 124.0000 2.0000
- 2.0 18 c4m_ cl_ 1.7610 78.5000 2.0000
- 2.0 18 c4m_ br_ 1.9200 55.9000 2.0000
- 2.0 18 c4m_ si_ 1.8090 59.5000 2.0000
- 2.0 18 c4m_ i_ 2.1200 50.0000 2.0000
- 2.0 18 c_ n3m_ 1.4700 68.0000 2.2900
- 2.0 18 c_ n4m_ 1.4700 68.0000 2.2900
- 2.0 18 c'_ n3m_ 1.4460 68.0000 2.0000
- 2.0 18 c'_ n4m_ 1.4000 83.0000 2.0000
- 2.0 18 c'_ s3e_ 1.7700 58.0627 1.7361
- 2.0 18 c'_ s4e_ 1.7700 58.0627 1.7361
- 2.0 18 cp_ n3m_ 1.4200 70.0000 2.0000
- 2.0 18 cp_ n4m_ 1.4200 70.0000 2.0000
- 2.0 18 cp_ s3e 1.7300 57.0000 2.0000
- 2.0 18 cp_ s4e 1.7300 57.0000 2.0000
- 2.0 18 c=_ n3m_ 1.4370 68.4292 2.0000
- 2.0 18 c=_ n4m_ 1.4370 68.4292 2.0000
- 2.0 18 c=_1 n3m_ 1.4370 68.4292 2.0000
- 2.0 18 c=_1 n4m_ 1.4370 68.4292 2.0000
- 2.0 18 c=_2 n3m_ 1.4370 68.4292 2.0000
- 2.0 18 c=_2 n4m_ 1.4370 68.4292 2.0000
- 2.0 18 c=_3 n3m_ 1.4370 68.4292 2.0000
- 2.0 18 c=_3 n4m_ 1.4370 68.4292 2.0000
- 2.0 18 c=_ s3e_ 1.7750 63.7360 2.0000
- 2.0 18 c=_ s4e_ 1.7750 63.7360 2.0000
- 2.0 18 c=_1 s3e_ 1.7750 63.7360 2.0000
- 2.0 18 c=_1 s4e_ 1.7750 63.7360 2.0000
- 2.0 18 c=_2 s3e_ 1.7750 63.7360 2.0000
- 2.0 18 c=_2 s4e_ 1.7750 63.7360 2.0000
- 2.0 18 c=_3 s3e_ 1.7750 63.7360 2.0000
- 2.0 18 c=_3 s4e_ 1.7750 63.7360 2.0000
- 2.0 18 ct_ n3m_ 1.3820 71.7024 2.0000
- 2.0 18 ct_ n4m_ 1.3820 71.7024 2.0000
- 2.0 18 ct_ s3e_ 1.7200 67.8582 2.0000
- 2.0 18 ct_ s4e_ 1.7200 67.8582 2.0000
- 2.0 18 na_ n3m_ 1.3940 55.2000 2.0000
- 2.0 18 na_ n4m_ 1.3940 55.2000 2.0000
- 2.0 18 na_ s3e_ 1.7320 51.7351 2.0000
- 2.0 18 na_ s4e_ 1.7320 51.7351 2.0000
- 2.0 18 n3m_ n3m_ 1.3940 55.2000 2.0000
- 2.0 18 n3m_ n4m_ 1.3940 55.2000 2.0000
- 2.0 18 n3m_ n_ 1.3670 55.4242 2.0000
- 2.0 18 n3m_ np_ 1.3670 68.6242 2.0000
- 2.0 18 n3m_ n=_ 1.3670 68.6242 2.0000
- 2.0 18 n3m_ n=_1 1.3670 68.6242 2.0000
- 2.0 18 n3m_ n=_2 1.3670 68.6242 2.0000
- 2.0 18 n3m_ n=_3 1.3670 68.6242 2.0000
- 2.0 18 n3m_ n+_ 1.3940 52.7898 2.0000
- 2.0 18 n3m_ o_ 1.3250 75.3375 2.0000
- 2.0 18 n3m_ op_ 1.3120 68.5440 2.0000
- 2.0 18 n3m_ o'_ 1.3120 61.6440 2.0000
- 2.0 18 n3m_ s_ 1.7320 51.7351 2.0000
- 2.0 18 n3m_ sp_ 1.7020 47.7438 2.0000
- 2.0 18 n3m_ s'_ 1.7020 51.4438 2.0000
- 2.0 18 n3m_ s3e_ 1.7320 51.7351 2.0000
- 2.0 18 n3m_ s4e_ 1.7320 51.7351 2.0000
- 2.0 18 n3m_ p_ 1.6820 52.6350 2.0000
- 2.0 18 n3m_ h_ 1.0260 88.0000 2.2800
- 2.0 18 n3m_ f_ 1.3520 50.2463 2.0000
- 2.0 18 n3m_ cl_ 1.6890 56.6065 2.0000
- 2.0 18 n3m_ br_ 1.8370 50.9585 2.0000
- 2.0 18 n3m_ i_ 2.0230 46.0026 2.0000
- 2.0 18 n3m_ si_ 1.7920 51.1059 2.0000
- 2.0 18 n4m_ n4m_ 1.3940 55.2000 2.0000
- 2.0 18 n4m_ n_ 1.3670 55.4242 2.0000
- 2.0 18 n4m_ np_ 1.3670 68.6242 2.0000
- 2.0 18 n4m_ n=_ 1.3670 68.6242 2.0000
- 2.0 18 n4m_ n=_1 1.3670 68.6242 2.0000
- 2.0 18 n4m_ n=_2 1.3670 68.6242 2.0000
- 2.0 18 n4m_ n=_3 1.3670 68.6242 2.0000
- 2.0 18 n4m_ n+_ 1.3940 52.7898 2.0000
- 2.0 18 n4m_ o_ 1.3250 75.3375 2.0000
- 2.0 18 n4m_ op_ 1.3120 68.5440 2.0000
- 2.0 18 n4m_ o'_ 1.3120 61.6440 2.0000
- 2.0 18 n4m_ s_ 1.7320 51.7351 2.0000
- 2.0 18 n4m_ sp_ 1.7020 47.7438 2.0000
- 2.0 18 n4m_ s'_ 1.7020 51.4438 2.0000
- 2.0 18 n4m_ s3e_ 1.7320 51.7351 2.0000
- 2.0 18 n4m_ s4e_ 1.7320 51.7351 2.0000
- 2.0 18 n4m_ p_ 1.6820 52.6350 2.0000
- 2.0 18 n4m_ h_ 1.0260 88.0000 2.2800
- 2.0 18 n4m_ f_ 1.3520 50.2463 2.0000
- 2.0 18 n4m_ cl_ 1.6890 56.6065 2.0000
- 2.0 18 n4m_ br_ 1.8370 50.9585 2.0000
- 2.0 18 n4m_ i_ 2.0230 46.0026 2.0000
- 2.0 18 n4m_ si_ 1.7920 51.1059 2.0000
- 2.0 18 n_ s3e_ 1.7050 52.6552 2.0000
- 2.0 18 n_ s4e_ 1.7050 52.6552 2.0000
- 2.0 18 np_ s3e_ 1.7050 65.8552 2.0000
- 2.0 18 np_ s4e_ 1.7050 65.8552 2.0000
- 2.0 18 n=_ s3e_ 1.7050 65.8552 2.0000
- 2.0 18 n=_ s4e_ 1.7050 65.8552 2.0000
- 2.0 18 n=_1 s3e_ 1.7050 65.8552 2.0000
- 2.0 18 n=_1 s4e_ 1.7050 65.8552 2.0000
- 2.0 18 n=_2 s3e_ 1.7050 65.8552 2.0000
- 2.0 18 n=_2 s4e_ 1.7050 65.8552 2.0000
- 2.0 18 n=_3 s3e_ 1.7050 65.8552 2.0000
- 2.0 18 n=_3 s4e_ 1.7050 65.8552 2.0000
- 2.0 18 o_ s3e_ 1.6930 72.0212 2.0000
- 3.4 33 o_ beoh_ 1.4000 5.7634 1.0000
- 2.0 18 o_ s4e_ 1.6930 72.0212 2.0000
- 2.0 18 op_ s3e_ 1.6800 66.6937 2.0000
- 2.0 18 op_ s4e_ 1.6800 66.6937 2.0000
- 2.0 18 o'_ s3e_ 1.6500 59.8936 2.0000
- 2.0 18 o'_ s4e_ 1.6500 59.8936 2.0000
- 2.0 18 s_ s3e_ 2.1000 40.0000 2.0000
- 2.0 18 s_ s4e_ 2.1000 40.0000 2.0000
- 2.0 18 sp_ s3e_ 2.0400 43.7815 2.0000
- 2.0 18 sp_ s4e_ 2.0400 43.7815 2.0000
- 2.0 18 s'_ s3e_ 2.0400 47.4815 2.0000
- 2.0 18 s'_ s4e_ 2.0400 47.4815 2.0000
- 2.0 18 s3e_ s3e_ 2.0000 45.0000 2.0000
- 2.0 18 s3e_ s4e_ 2.0000 45.0000 2.0000
- 2.0 18 s3e_ p_ 2.0200 46.7198 2.0000
- 2.0 18 s3e_ h_ 1.3300 87.5000 1.7700
- 2.0 18 s3e_ f_ 1.6900 51.2046 2.0000
- 2.0 18 s3e_ cl_ 2.0270 53.0203 2.0000
- 2.0 18 s3e_ br_ 2.1750 46.9709 2.0000
- 2.0 18 s3e_ i_ 2.3610 41.9406 2.0000
- 2.0 18 s3e_ si_ 2.1300 44.3232 2.0000
- 2.0 18 s4e_ s4e_ 2.0000 45.0000 2.0000
- 2.0 18 s4e_ p_ 2.0200 46.7198 2.0000
- 2.0 18 s4e_ h_ 1.3300 87.5000 1.7700
- 2.0 18 s4e_ f_ 1.6900 51.2046 2.0000
- 2.0 18 s4e_ cl_ 2.0270 53.0203 2.0000
- 2.0 18 s4e_ br_ 2.1750 46.9709 2.0000
- 2.0 18 s4e_ i_ 2.3610 41.9406 2.0000
- 2.0 18 s4e_ si_ 2.1300 44.3232 2.0000
- 2.0 18 c_ c_ 1.5260 88.0000 1.9150
- 2.0 18 c_ c'_ 1.5200 76.0000 1.9300
- 2.0 18 c_ cp_ 1.5100 76.0000 1.9300
- 2.0 18 c_ c=_ 1.5000 80.7000 2.0000
- 2.0 18 c_ c=_1 1.5000 80.7000 2.0000
- 2.0 18 c_ c=_2 1.5000 80.7000 2.0000
- 2.0 18 c_ c=_3 1.5000 80.7000 2.0000
- 2.0 18 c_ ct_ 1.4000 85.0000 2.0000
- 2.0 18 c_ na_ 1.4700 68.0000 2.2900
- 2.0 18 c_ n_ 1.4600 72.0000 2.2900
- 2.0 18 c_ np_ 1.4750 84.2000 2.0000
- 2.0 18 c_ n=_ 1.4750 84.2000 2.0000
- 2.0 18 c_ n=_1 1.4750 84.2000 2.0000
- 2.0 18 c_ n=_2 1.4750 84.2000 2.0000
- 2.0 18 c_ n=_3 1.4750 84.2000 2.0000
- 2.0 18 c_ n+_ 1.4620 67.7209 2.0000
- 2.0 18 c_ o_ 1.4250 68.3000 2.0000
- 2.0 18 c_ op_ 1.3800 86.6371 2.0000
- 2.0 18 c_ o'_ 1.3800 79.7371 2.0000
- 2.0 18 c_ s_ 1.8000 57.0000 2.0000
- 2.0 18 c_ sp_ 1.7700 60.6331 2.0000
- 2.0 18 c_ s'_ 1.7700 64.3331 2.0000
- 2.0 18 c_ h_ 1.1050 108.6000 1.7710
- 2.0 18 c_ p_ 1.7500 62.2836 2.0000
- 2.0 18 c_ f_ 1.3630 124.0000 2.0000
- 2.0 18 c_ cl_ 1.7610 78.5000 2.0000
- 2.0 18 c_ br_ 1.9200 55.9000 2.0000
- 2.0 18 c_ si_ 1.8090 59.5000 2.0000
- 2.0 18 c_ i_ 2.1200 50.0000 2.0000
- 2.0 18 c'_ c'_ 1.5000 66.6000 2.0000
- 2.0 18 c'_ cp_ 1.5000 71.0829 2.0000
- 2.0 18 c'_ c=_ 1.5000 80.7000 2.0000
- 2.0 18 c'_ c=_1 1.5000 80.7000 2.0000
- 2.0 18 c'_ c=_2 1.5000 80.7000 2.0000
- 2.0 18 c'_ c=_3 1.5000 80.7000 2.0000
- 2.0 18 c'_ ct_ 1.4200 77.7873 2.0000
- 2.0 18 c'_ n_ 1.3600 97.0000 2.0000
- 2.0 18 c'_ n=_ 1.4050 74.0749 2.0000
- 2.0 18 c'_ n=_1 1.4050 74.0749 2.0000
- 2.0 18 c'_ n=_2 1.4050 74.0749 2.0000
- 2.0 18 c'_ n=_3 1.4050 74.0749 2.0000
- 2.0 18 c'_ np_ 1.4050 74.0749 2.0000
- 2.0 18 c'_ o_ 1.3400 100.0000 2.0000
- 2.0 18 c'_ o'_ 1.2200 145.0000 2.0600
- 2.0 18 c'_ o-_ 1.2500 135.0000 2.0600
- 2.0 18 c'_ op_ 1.3500 73.5252 2.0000
- 2.0 18 c'_ s_ 1.7700 58.0627 1.7361
- 2.0 18 c'_ s'_ 1.6110 169.3000 1.7361
- 2.0 18 c'_ s-_ 1.6800 93.0000 1.7361
- 2.0 18 c'_ sp_ 1.7400 53.8383 2.0000
- 2.0 18 c'_ h_ 1.1050 108.6000 1.7710
- 2.0 18 c'_ p_ 1.7200 60.3455 2.0000
- 2.0 18 c'_ f_ 1.3900 54.4273 2.0000
- 2.0 18 c'_ cl_ 1.7270 62.4647 2.0000
- 2.0 18 c'_ br_ 1.8750 57.0702 2.0000
- 2.0 18 c'_ si_ 1.8300 59.8388 2.0000
- 2.0 18 c'_ i_ 2.0610 52.1506 2.0000
- 2.0 18 cp_ cp_ 1.3900 120.0000 2.0000
- 2.0 18 cp_ c=_ 1.5000 80.7000 2.0000
- 2.0 18 cp_ c=_1 1.5000 80.7000 2.0000
- 2.0 18 cp_ c=_2 1.5000 80.7000 2.0000
- 2.0 18 cp_ c=_3 1.5000 80.7000 2.0000
- 2.0 18 cp_ ct_ 1.4000 80.4179 2.0000
- 2.0 18 cp_ na_ 1.4120 64.4438 2.0000
- 2.0 18 cp_ n_ 1.4200 70.0000 2.0000
- 2.0 18 cp_ n=_ 1.3850 79.0095 2.0000
- 2.0 18 cp_ n=_1 1.3850 79.0095 2.0000
- 2.0 18 cp_ n=_2 1.3850 79.0095 2.0000
- 2.0 18 cp_ n=_3 1.3850 79.0095 2.0000
- 2.0 18 cp_ np_ 1.3500 110.0000 2.0000
- 2.0 18 cp_ n+_ 1.4120 62.8336 2.0000
- 2.0 18 cp_ o_ 1.3700 96.0000 2.0000
- 2.0 18 cp_ o'_ 1.3300 74.3713 2.0000
- 2.0 18 cp_ op_ 1.3700 105.0000 2.0000
- 2.0 18 cp_ s_ 1.7300 57.0000 2.0000
- 2.0 18 cp_ s'_ 1.7200 59.9506 2.0000
- 2.0 18 cp_ sp_ 1.7106 80.0000 2.0000
- 2.0 18 cp_ h_ 1.0800 116.0000 1.7700
- 2.0 18 cp_ p_ 1.7000 58.7607 2.0000
- 2.0 18 cp_ f_ 1.3630 124.0000 2.0000
- 2.0 18 cp_ cl_ 1.7610 78.5000 2.0000
- 2.0 18 cp_ br_ 1.9200 55.9000 2.0000
- 2.0 18 cp_ i_ 2.0410 54.3628 2.0000
- 2.0 18 cp_ si_ 1.8100 56.2919 2.0000
- 2.0 18 ci_ ci_ 1.3900 70.0000 2.0000
- 2.0 18 ci_ ni_ 1.3800 80.0000 2.0000
- 2.0 18 ci_ h_ 1.0800 116.0000 1.7700
- 2.0 18 c=_ c=_ 1.3300 163.8000 2.0000
- 2.0 18 c=_3 c=_3 1.3300 163.8000 2.0000
- 2.0 18 c=_1 c=_3 1.3300 163.8000 2.0000
- 2.0 18 c=_2 c=_2 1.4100 120.0000 2.0000
- 2.0 18 c=_1 c=_2 1.4800 80.0000 2.0000
- 2.0 18 c=_1 c=_1 1.4800 80.0000 2.0000
- 2.0 18 c=_2 c=_3 1.4800 80.0000 2.0000
- 2.0 18 c=_ ct_ 1.4250 84.4106 2.0000
- 2.0 18 c=_ na_ 1.4370 68.4292 2.0000
- 2.0 18 c=_ n_ 1.4100 69.7685 2.0000
- 2.0 18 c=_1 ct_ 1.4250 84.4106 2.0000
- 2.0 18 c=_1 na_ 1.4370 68.4292 2.0000
- 2.0 18 c=_1 n_ 1.4100 69.7685 2.0000
- 2.0 18 c=_2 ct_ 1.4250 84.4106 2.0000
- 2.0 18 c=_2 na_ 1.4370 68.4292 2.0000
- 2.0 18 c=_2 n_ 1.4100 69.7685 2.0000
- 2.0 18 c=_3 ct_ 1.4250 84.4106 2.0000
- 2.0 18 c=_3 na_ 1.4370 68.4292 2.0000
- 2.0 18 c=_3 n_ 1.4100 69.7685 2.0000
- 2.0 18 c=_ n=_ 1.2600 140.0000 2.0000
- 2.0 18 c=_3 n=_3 1.2600 140.0000 2.0000
- 2.0 18 c=_1 n=_3 1.2600 140.0000 2.0000
- 2.0 18 c=_3 n=_1 1.2600 140.0000 2.0000
- 2.0 18 c=_2 n=_2 1.3430 123.3817 2.0000
- 2.0 18 c=_1 n=_2 1.4100 82.9685 2.0000
- 2.0 18 c=_2 n=_1 1.4100 82.9685 2.0000
- 2.0 18 c=_1 n=_1 1.4100 82.9685 2.0000
- 2.0 18 c=_3 n=_2 1.4100 82.9685 2.0000
- 2.0 18 c=_2 n=_3 1.4100 82.9685 2.0000
- 2.0 18 c=_ np_ 1.4100 82.9685 2.0000
- 2.0 18 c=_ o_ 1.3680 88.7997 2.0000
- 2.0 18 c=_ op_ 1.3550 85.1279 2.0000
- 2.0 18 c=_ o'_ 1.3550 78.2279 2.0000
- 2.0 18 c=_ h_ 1.0900 90.4000 2.0000
- 2.0 18 c=_ p_ 1.7250 62.7497 2.0000
- 2.0 18 c=_ s_ 1.7750 63.7360 2.0000
- 2.0 18 c=_ sp_ 1.7450 60.2470 2.0000
- 2.0 18 c=_ s'_ 1.7450 63.9470 2.0000
- 2.0 18 c=_ f_ 1.3950 71.2830 2.0000
- 2.0 18 c=_ cl_ 1.7320 69.6283 2.0000
- 2.0 18 c=_ br_ 1.8800 63.4252 2.0000
- 2.0 18 c=_ i_ 2.0660 58.3608 2.0000
- 2.0 18 c=_ si_ 1.8350 60.2606 2.0000
- 2.0 18 c=_1 np_ 1.4100 82.9685 2.0000
- 2.0 18 c=_1 o_ 1.3680 88.7997 2.0000
- 2.0 18 c=_1 op_ 1.3550 85.1279 2.0000
- 2.0 18 c=_1 o'_ 1.3550 78.2279 2.0000
- 2.0 18 c=_1 h_ 1.0900 90.4000 2.0000
- 2.0 18 c=_1 p_ 1.7250 62.7497 2.0000
- 2.0 18 c=_1 s_ 1.7750 63.7360 2.0000
- 2.0 18 c=_1 sp_ 1.7450 60.2470 2.0000
- 2.0 18 c=_1 s'_ 1.7450 63.9470 2.0000
- 2.0 18 c=_1 f_ 1.3950 71.2830 2.0000
- 2.0 18 c=_1 cl_ 1.7320 69.6283 2.0000
- 2.0 18 c=_1 br_ 1.8800 63.4252 2.0000
- 2.0 18 c=_1 i_ 2.0660 58.3608 2.0000
- 2.0 18 c=_1 si_ 1.8350 60.2606 2.0000
- 2.0 18 c=_2 np_ 1.4100 82.9685 2.0000
- 2.0 18 c=_2 o_ 1.3680 88.7997 2.0000
- 2.0 18 c=_2 op_ 1.3550 85.1279 2.0000
- 2.0 18 c=_2 o'_ 1.3550 78.2279 2.0000
- 2.0 18 c=_2 h_ 1.0900 90.4000 2.0000
- 2.0 18 c=_2 p_ 1.7250 62.7497 2.0000
- 2.0 18 c=_2 s_ 1.7750 63.7360 2.0000
- 2.0 18 c=_2 sp_ 1.7450 60.2470 2.0000
- 2.0 18 c=_2 s'_ 1.7450 63.9470 2.0000
- 2.0 18 c=_2 f_ 1.3950 71.2830 2.0000
- 2.0 18 c=_2 cl_ 1.7320 69.6283 2.0000
- 2.0 18 c=_2 br_ 1.8800 63.4252 2.0000
- 2.0 18 c=_2 i_ 2.0660 58.3608 2.0000
- 2.0 18 c=_2 si_ 1.8350 60.2606 2.0000
- 2.0 18 c=_3 np_ 1.4100 82.9685 2.0000
- 2.0 18 c=_3 o_ 1.3680 88.7997 2.0000
- 2.0 18 c=_3 op_ 1.3550 85.1279 2.0000
- 2.0 18 c=_3 o'_ 1.3550 78.2279 2.0000
- 2.0 18 c=_3 h_ 1.0900 90.4000 2.0000
- 2.0 18 c=_3 p_ 1.7250 62.7497 2.0000
- 2.0 18 c=_3 s_ 1.7750 63.7360 2.0000
- 2.0 18 c=_3 sp_ 1.7450 60.2470 2.0000
- 2.0 18 c=_3 s'_ 1.7450 63.9470 2.0000
- 2.0 18 c=_3 f_ 1.3950 71.2830 2.0000
- 2.0 18 c=_3 cl_ 1.7320 69.6283 2.0000
- 2.0 18 c=_3 br_ 1.8800 63.4252 2.0000
- 2.0 18 c=_3 i_ 2.0660 58.3608 2.0000
- 2.0 18 c=_3 si_ 1.8350 60.2606 2.0000
- 2.0 18 cr_ n=_ 1.2600 140.0000 2.0000
- 2.0 18 cr_ n=_1 1.2600 140.0000 2.0000
- 2.0 18 cr_ n=_2 1.2600 140.0000 2.0000
- 2.0 18 cr_ n=_3 1.2600 140.0000 2.0000
- 2.0 18 cr_ n_ 1.3200 97.0000 2.0000
- 2.0 18 ct_ ct_ 1.2040 200.0000 2.0000
- 2.0 18 ct_ nt_ 1.1580 220.0000 2.0000
- 2.0 18 ct_ na_ 1.3820 71.7024 2.0000
- 2.0 18 ct_ n_ 1.3550 72.3612 2.0000
- 2.0 18 ct_ n=_ 1.3550 85.5612 2.0000
- 2.0 18 ct_ n=_1 1.3550 85.5612 2.0000
- 2.0 18 ct_ n=_2 1.3550 85.5612 2.0000
- 2.0 18 ct_ n=_3 1.3550 85.5612 2.0000
- 2.0 18 ct_ n+_ 1.3820 69.5942 2.0000
- 2.0 18 ct_ o_ 1.3130 91.9541 2.0000
- 2.0 18 ct_ s_ 1.7200 67.8582 2.0000
- 2.0 18 ct_ op_ 1.3000 86.6170 2.0000
- 2.0 18 ct_ o'_ 1.3000 79.7170 2.0000
- 2.0 18 ct_ sp_ 1.6900 64.0086 2.0000
- 2.0 18 ct_ s'_ 1.6900 67.7086 2.0000
- 2.0 18 ct_ p_ 1.6700 68.3667 2.0000
- 2.0 18 ct_ h_ 1.0530 101.1528 1.7700
- 2.0 18 ct_ f_ 1.3400 69.5983 2.0000
- 2.0 18 ct_ cl_ 1.6770 73.0488 2.0000
- 2.0 18 ct_ br_ 1.8250 67.2132 2.0000
- 2.0 18 ct_ i_ 2.0110 62.2317 2.0000
- 2.0 18 ct_ si_ 1.7800 66.8241 2.0000
- 2.0 18 na_ na_ 1.3940 55.2000 2.0000
- 2.0 18 na_ n_ 1.3670 55.4242 2.0000
- 2.0 18 na_ np_ 1.3670 68.6242 2.0000
- 2.0 18 na_ n=_ 1.3670 68.6242 2.0000
- 2.0 18 na_ n=_1 1.3670 68.6242 2.0000
- 2.0 18 na_ n=_2 1.3670 68.6242 2.0000
- 2.0 18 na_ n=_3 1.3670 68.6242 2.0000
- 2.0 18 na_ n+_ 1.3940 52.7898 2.0000
- 2.0 18 na_ o_ 1.3250 75.3375 2.0000
- 2.0 18 na_ s_ 1.7320 51.7351 2.0000
- 2.0 18 na_ op_ 1.3120 68.5440 2.0000
- 2.0 18 na_ o'_ 1.3120 61.6440 2.0000
- 2.0 18 na_ sp_ 1.7020 47.7438 2.0000
- 2.0 18 na_ s'_ 1.7020 51.4438 2.0000
- 2.0 18 na_ p_ 1.6820 52.6350 2.0000
- 2.0 18 na_ h_ 1.0260 88.0000 2.2800
- 2.0 18 na_ f_ 1.3520 50.2463 2.0000
- 2.0 18 na_ cl_ 1.6890 56.6065 2.0000
- 2.0 18 na_ br_ 1.8370 50.9585 2.0000
- 2.0 18 na_ i_ 2.0230 46.0026 2.0000
- 2.0 18 na_ si_ 1.7920 51.1059 2.0000
- 2.0 18 n_ n_ 1.3400 55.0000 2.0000
- 2.0 18 n_ np_ 1.3400 68.2000 2.0000
- 2.0 18 n_ n=_ 1.3400 68.2000 2.0000
- 2.0 18 n_ n=_1 1.3400 68.2000 2.0000
- 2.0 18 n_ n=_2 1.3400 68.2000 2.0000
- 2.0 18 n_ n=_3 1.3400 68.2000 2.0000
- 2.0 18 n_ n+_ 1.3670 52.6590 2.0000
- 2.0 18 n_ o_ 1.2980 75.3158 2.0000
- 2.0 18 n_ s_ 1.7050 52.6552 2.0000
- 2.0 18 n_ op_ 1.2850 66.7770 2.0000
- 2.0 18 n_ o'_ 1.2850 59.8770 2.0000
- 2.0 18 n_ sp_ 1.6750 48.3711 2.0000
- 2.0 18 n_ s'_ 1.6750 52.0711 2.0000
- 2.0 18 n_ p_ 1.6550 54.9881 2.0000
- 2.0 18 n_ h_ 1.0260 93.0000 2.2800
- 2.0 18 n_ f_ 1.3250 47.3464 2.0000
- 2.0 18 n_ cl_ 1.6620 56.8901 2.0000
- 2.0 18 n_ br_ 1.8100 51.5995 2.0000
- 2.0 18 n_ i_ 1.9960 46.6743 2.0000
- 2.0 18 n_ si_ 1.7650 54.2016 2.0000
- 2.0 18 np_ np_ 1.3400 102.0000 2.0000
- 2.0 18 np_ n=_ 1.3400 81.4000 2.0000
- 2.0 18 np_ n=_1 1.3400 81.4000 2.0000
- 2.0 18 np_ n=_2 1.3400 81.4000 2.0000
- 2.0 18 np_ n=_3 1.3400 81.4000 2.0000
- 2.0 18 np_ n+_ 1.3670 65.8590 2.0000
- 2.0 18 np_ o_ 1.2980 88.5158 2.0000
- 2.0 18 np_ o'_ 1.2850 73.0770 2.0000
- 2.0 18 np_ o-_ 1.2850 79.9770 2.0000
- 2.0 18 np_ op_ 1.2850 79.9770 2.0000
- 2.0 18 np_ s_ 1.7050 65.8552 2.0000
- 2.0 18 np_ s'_ 1.6750 65.2711 2.0000
- 2.0 18 np_ sp_ 1.6750 61.5711 2.0000
- 2.0 18 np_ p_ 1.6550 68.1881 2.0000
- 2.0 18 np_ h_ 1.0260 93.0000 2.2800
- 2.0 18 np_ f_ 1.3250 60.5464 2.0000
- 2.0 18 np_ cl_ 1.6620 70.0901 2.0000
- 2.0 18 np_ br_ 1.8100 64.7995 2.0000
- 2.0 18 np_ i_ 1.9960 59.8743 2.0000
- 2.0 18 np_ si_ 1.7650 67.4016 2.0000
- 2.0 18 n=_ n=_ 1.2100 162.8000 2.0000
- 2.0 18 n=_3 n=_3 1.2100 162.8000 2.0000
- 2.0 18 n=_1 n=_3 1.2100 162.8000 2.0000
- 2.0 18 n=_2 n=_2 1.2760 122.0000 2.0000
- 2.0 18 n=_1 n=_2 1.3400 81.4000 2.0000
- 2.0 18 n=_1 n=_1 1.3400 81.4000 2.0000
- 2.0 18 n=_2 n=_3 1.3400 81.4000 2.0000
- 2.0 18 n=_ n+_ 1.3670 65.8590 2.0000
- 2.0 18 n=_ o_ 1.2980 88.5158 2.0000
- 2.0 18 n=_1 n+_ 1.3670 65.8590 2.0000
- 2.0 18 n=_1 o_ 1.2980 88.5158 2.0000
- 2.0 18 n=_2 n+_ 1.3670 65.8590 2.0000
- 2.0 18 n=_2 o_ 1.2980 88.5158 2.0000
- 2.0 18 n=_3 n+_ 1.3670 65.8590 2.0000
- 2.0 18 n=_3 o_ 1.2980 88.5158 2.0000
- 2.0 18 n=_ o'_ 1.1600 143.9680 2.0000
- 2.0 18 n=_1 o'_ 1.2850 73.0770 2.0000
- 2.0 18 n=_2 o'_ 1.2225 108.5225 2.0000
- 2.0 18 n=_3 o'_ 1.1600 143.9680 2.0000
- 2.0 18 n= o-_ 1.2225 108.5225 2.0000
- 2.0 18 n=_ op_ 1.2850 79.9770 2.0000
- 2.0 18 n=_1 op_ 1.2850 79.9770 2.0000
- 2.0 18 n=_2 op_ 1.2850 79.9770 2.0000
- 2.0 18 n=_3 op_ 1.2850 79.9770 2.0000
- 2.0 18 n=_ s_ 1.7050 65.8552 2.0000
- 2.0 18 n=_1 s_ 1.7050 65.8552 2.0000
- 2.0 18 n=_2 s_ 1.7050 65.8552 2.0000
- 2.0 18 n=_3 s_ 1.7050 65.8552 2.0000
- 2.0 18 n=_ sp_ 1.6750 61.5711 2.0000
- 2.0 18 n=_1 sp_ 1.6750 61.5711 2.0000
- 2.0 18 n=_2 sp_ 1.6750 61.5711 2.0000
- 2.0 18 n=_3 sp_ 1.6750 61.5711 2.0000
- 2.0 18 n=_ s'_ 1.5900 122.3100 2.0000
- 2.0 18 n=_1 s'_ 1.6750 65.2711 2.0000
- 2.0 18 n=_2 s'_ 1.6325 93.7906 2.0000
- 2.0 18 n=_3 s'_ 1.5900 122.3100 2.0000
- 2.0 18 n=_ p_ 1.6550 68.1881 2.0000
- 2.0 18 n=_ h_ 1.0380 106.0338 2.2800
- 2.0 18 n=_ f_ 1.3250 60.5464 2.0000
- 2.0 18 n=_ cl_ 1.6620 70.0901 2.0000
- 2.0 18 n=_ br_ 1.8100 64.7995 2.0000
- 2.0 18 n=_ i_ 1.9960 59.8743 2.0000
- 2.0 18 n=_ si_ 1.7650 67.4016 2.0000
- 2.0 18 n=_1 p_ 1.6550 68.1881 2.0000
- 2.0 18 n=_1 h_ 1.0380 106.0338 2.2800
- 2.0 18 n=_1 f_ 1.3250 60.5464 2.0000
- 2.0 18 n=_1 cl_ 1.6620 70.0901 2.0000
- 2.0 18 n=_1 br_ 1.8100 64.7995 2.0000
- 2.0 18 n=_1 i_ 1.9960 59.8743 2.0000
- 2.0 18 n=_1 si_ 1.7650 67.4016 2.0000
- 2.0 18 n=_2 p_ 1.6550 68.1881 2.0000
- 2.0 18 n=_2 h_ 1.0380 106.0338 2.2800
- 2.0 18 n=_2 f_ 1.3250 60.5464 2.0000
- 2.0 18 n=_2 cl_ 1.6620 70.0901 2.0000
- 2.0 18 n=_2 br_ 1.8100 64.7995 2.0000
- 2.0 18 n=_2 i_ 1.9960 59.8743 2.0000
- 2.0 18 n=_2 si_ 1.7650 67.4016 2.0000
- 2.0 18 n=_3 p_ 1.6550 68.1881 2.0000
- 2.0 18 n=_3 h_ 1.0380 106.0338 2.2800
- 2.0 18 n=_3 f_ 1.3250 60.5464 2.0000
- 2.0 18 n=_3 cl_ 1.6620 70.0901 2.0000
- 2.0 18 n=_3 br_ 1.8100 64.7995 2.0000
- 2.0 18 n=_3 i_ 1.9960 59.8743 2.0000
- 2.0 18 n=_3 si_ 1.7650 67.4016 2.0000
- 2.0 18 n+_ n+_ 1.3940 48.3901 2.0000
- 2.0 18 n+_ o_ 1.3250 72.7505 2.0000
- 2.0 18 n+_ s_ 1.7320 50.0292 2.0000
- 2.0 18 n+_ op_ 1.3120 65.4265 2.0000
- 2.0 18 n+_ o'_ 1.3120 58.5265 2.0000
- 2.0 18 n+_ sp_ 1.7020 45.8238 2.0000
- 2.0 18 n+_ s'_ 1.7020 49.5238 2.0000
- 2.0 18 n+_ p_ 1.6820 52.2884 2.0000
- 2.0 18 n+_ h_ 1.0650 88.7167 2.2800
- 2.0 18 n+_ f_ 1.3520 44.5093 2.0000
- 2.0 18 n+_ cl_ 1.6890 54.4312 2.0000
- 2.0 18 n+_ br_ 1.8370 49.1485 2.0000
- 2.0 18 n+_ i_ 2.0230 44.3191 2.0000
- 2.0 18 n+_ si_ 1.7920 51.7353 2.0000
- 2.0 18 nz_ nz_ 1.09758 226.8 2.6829
- 2.0 18 nt_ nt_ 1.09758 226.8000 2.6829
- 2.0 18 o_ o_ 1.20800 118.86 2.6484
- 2.0 18 o_ s_ 1.6930 72.0212 2.0000
- 2.0 18 o_ op_ 1.2430 87.6930 2.0000
- 2.0 18 o_ o'_ 1.2430 80.7930 2.0000
- 2.0 18 o_ sp_ 1.6330 67.9896 2.0000
- 2.0 18 o_ s'_ 1.6330 71.6896 2.0000
- 2.0 18 o_ p_ 1.6100 61.3000 2.0000
- 2.0 18 o_ si_ 1.6650 98.2000 2.0000
- 2.0 18 o_ h_ 0.9600 95.0000 2.2800
- 2.0 18 o_ f_ 1.4180 56.0000 2.0000
- 2.0 18 o_ cl_ 1.6500 76.7658 2.0000
- 2.0 18 o_ br_ 1.7980 71.1997 2.0000
- 2.0 18 o_ i_ 1.9840 66.2467 2.0000
- 2.0 18 o'_ o'_ 1.1100 121.2000 2.0000
- 2.0 18 o'_ op_ 1.2300 68.1000 2.0000
- 2.0 18 o'_ s_ 1.5900 90.1047 2.0000
- 2.0 18 o'_ sp_ 1.5600 85.3184 2.0000
- 2.0 18 o'_ s'_ 1.5400 105.3797 2.0000
- 2.0 18 o'_ p_ 1.4800 131.0000 2.0000
- 2.0 18 o'_ h_ 0.9830 114.6152 2.0000
- 2.0 18 o'_ f_ 1.2700 51.0126 2.0000
- 2.0 18 o'_ cl_ 1.6070 62.9485 2.0000
- 2.0 18 o'_ br_ 1.7550 58.3239 2.0000
- 2.0 18 o'_ i_ 1.9410 53.3079 2.0000
- 2.0 18 o'_ si_ 1.6500 113.6866 2.0000
- 2.0 18 op_ op_ 1.2300 75.0000 2.0000
- 2.0 18 op_ s_ 1.6800 66.6937 2.0000
- 2.0 18 op_ sp_ 1.6500 61.9610 2.0000
- 2.0 18 op_ s'_ 1.6200 65.7436 2.0000
- 2.0 18 op_ p_ 1.6300 71.5226 2.0000
- 2.0 18 op_ h_ 0.9830 121.5152 2.0000
- 2.0 18 op_ f_ 1.2700 57.9126 2.0000
- 2.0 18 op_ cl_ 1.6070 69.8485 2.0000
- 2.0 18 op_ br_ 1.7550 65.2239 2.0000
- 2.0 18 op_ i_ 1.9410 60.2079 2.0000
- 2.0 18 op_ si 1.5870 73.0600 2.0000
- 2.0 18 o-_ p_ 1.4800 107.0000 2.0000
- 2.0 18 s_ s_ 2.0547 45.0000 2.0000
- 2.0 18 s_ sp_ 2.0400 43.7815 2.0000
- 2.0 18 s_ s'_ 2.0400 47.4815 2.0000
- 2.0 18 s_ p_ 2.0200 46.7198 2.0000
- 2.0 18 s_ h_ 1.3300 87.5000 1.7700
- 2.0 18 s_ f_ 1.6900 51.2046 2.0000
- 2.0 18 s_ cl_ 2.0270 53.0203 2.0000
- 2.0 18 s_ br_ 2.1750 46.9709 2.0000
- 2.0 18 s_ i_ 2.3610 41.9406 2.0000
- 2.0 18 s_ si_ 2.1300 44.3232 2.0000
- 2.0 18 s'_ s'_ 1.9700 80.0000 2.0000
- 2.0 18 s'_ p_ 1.9700 63.8131 2.0000
- 2.0 18 s'_ h_ 1.3730 79.2035 2.0000
- 2.0 18 s'_ f_ 1.6600 48.8255 2.0000
- 2.0 18 s'_ cl_ 1.9970 52.7842 2.0000
- 2.0 18 s'_ br_ 2.1450 46.9004 2.0000
- 2.0 18 s'_ i_ 2.3310 41.9068 2.0000
- 2.0 18 s'_ si_ 2.0800 61.8936 2.0000
- 2.0 18 s-_ p_ 1.9800 52.7450 2.0000
- 2.0 18 sp_ sp_ 2.0100 40.0000 2.0000
- 2.0 18 sp_ s'_ 1.9900 60.0000 2.0000
- 2.0 18 sp_ p_ 1.9900 43.7949 2.0000
- 2.0 18 sp_ h_ 1.3730 75.5035 1.7700
- 2.0 18 sp_ f_ 1.6600 45.1255 2.0000
- 2.0 18 sp_ cl_ 1.9970 49.0842 2.0000
- 2.0 18 sp_ br_ 2.1450 43.2004 2.0000
- 2.0 18 sp_ i_ 2.3310 38.2068 2.0000
- 2.0 18 sp_ si_ 2.1000 41.8565 2.0000
- 2.0 18 p_ p_ 1.9700 44.0000 2.0000
- 2.0 18 p_ h_ 1.4300 56.0000 2.0000
- 2.0 18 p_ f_ 1.5400 57.5916 2.0000
- 2.0 18 p_ cl_ 2.0430 52.2057 2.0000
- 2.0 18 p_ br_ 2.1800 45.7868 2.0000
- 2.0 18 p_ i_ 2.3110 40.6770 2.0000
- 2.0 18 p_ si_ 1.9170 42.0518 2.0000
- 2.0 18 h_ h_ 0.74611 104.207 1.9561
- 2.0 18 h_ f_ 1.0230 130.1826 2.0000
- 2.0 18 h_ cl_ 1.3600 86.4756 2.0000
- 2.0 18 h_ br_ 1.5080 78.5432 2.0000
- 2.0 18 h_ i_ 1.6940 73.0108 2.0000
- 2.0 18 h_ si_ 1.4630 72.0792 2.0000
- 2.0 18 d_ d_ 0.74164 106.010 1.9382
- 2.0 18 f_ f_ 1.4170 37.5 2.6284
- 2.0 18 f_ cl_ 1.6470 51.7795 2.0000
- 2.0 18 f_ br_ 1.7950 48.3750 2.0000
- 2.0 18 f_ i_ 1.9810 43.5416 2.0000
- 2.0 18 f_ si_ 1.5870 74.3350 2.0000
- 2.0 18 cl_ cl_ 1.988 58.066 2.0183
- 2.0 18 cl_ br_ 2.1320 52.2969 2.0000
- 2.0 18 cl_ i_ 2.3180 47.3349 2.0000
- 2.0 18 cl_ si_ 2.0870 51.9937 2.0000
- 2.0 18 br_ br_ 2.290 46.336 1.9469
- 2.0 18 br_ i_ 2.4660 41.4039 2.0000
- 2.0 18 br_ si_ 2.2350 45.0580 2.0000
- 2.0 18 i_ i_ 2.662 36.46 1.8383
- 2.0 18 i_ si_ 2.4210 39.7416 2.0000
- 2.0 18 si_ si_ 2.1900 36.0000 2.0000
-
-#quadratic_bond cvff_auto
-
-> E = K2 * (R - R0)^2
-
-!Ver Ref I J R0 K2
-!---- --- ---- ---- ------- --------
- 2.0 18 c3m_ c3m_ 1.5100 322.7158
- 2.0 18 c3m_ c4m_ 1.5260 322.7158
- 2.0 18 c3m_ c_ 1.5260 322.7158
- 2.0 18 c3m_ c'_ 1.5200 283.0924
- 2.0 18 c3m_ cp_ 1.5100 283.0924
- 2.0 18 c3m_ c=_ 1.5000 322.8000
- 2.0 18 c3m_ c=_1 1.5000 322.8000
- 2.0 18 c3m_ c=_2 1.5000 322.8000
- 2.0 18 c3m_ c=_3 1.5000 322.8000
- 2.0 18 c3m_ ct_ 1.4000 340.0000
- 2.0 18 c3m_ na_ 1.4700 356.5988
- 2.0 18 c3m_ n3m_ 1.4850 356.5988
- 2.0 18 c3m_ n4m_ 1.4700 356.5988
- 2.0 18 c3m_ n_ 1.4600 377.5752
- 2.0 18 c3m_ np_ 1.4750 336.8000
- 2.0 18 c3m_ n=_ 1.4750 336.8000
- 2.0 18 c3m_ n=_1 1.4750 336.8000
- 2.0 18 c3m_ n=_2 1.4750 336.8000
- 2.0 18 c3m_ n=_3 1.4750 336.8000
- 2.0 18 c3m_ n+_ 1.4620 270.8836
- 2.0 18 c3m_ o_ 1.4250 273.2000
- 2.0 18 c3m_ o'_ 1.3800 318.9484
- 2.0 18 c3m_ o3e_ 1.4340 273.2000
- 2.0 18 c3m_ o4e_ 1.4250 273.2000
- 2.0 18 c3m_ op_ 1.3800 346.5484
- 2.0 18 c3m_ s_ 1.8000 228.0000
- 2.0 18 c3m_ sp_ 1.7700 242.5324
- 2.0 18 c3m_ s'_ 1.7700 257.3324
- 2.0 18 c3m_ s3e_ 1.8000 228.0000
- 2.0 18 c3m_ s4e_ 1.8000 228.0000
- 2.0 18 c3m_ h_ 1.1050 340.6175
- 2.0 18 c3m_ p_ 1.7500 249.1344
- 2.0 18 c3m_ f_ 1.3630 496.0000
- 2.0 18 c3m_ cl_ 1.7610 314.0000
- 2.0 18 c3m_ br_ 1.9200 223.6000
- 2.0 18 c3m_ si_ 1.8090 238.0000
- 2.0 18 c3m_ i_ 2.1200 200.0000
- 2.0 18 c4m_ c4m_ 1.5520 322.7158
- 2.0 18 c4m_ c_ 1.5260 322.7158
- 2.0 18 c4m_ c'_ 1.5200 283.0924
- 2.0 18 c4m_ cp_ 1.5100 283.0924
- 2.0 18 c4m_ c=_ 1.5000 322.8000
- 2.0 18 c4m_ c=_1 1.5000 322.8000
- 2.0 18 c4m_ c=_2 1.5000 322.8000
- 2.0 18 c4m_ c=_3 1.5000 322.8000
- 2.0 18 c4m_ ct_ 1.4000 340.0000
- 2.0 18 c4m_ na_ 1.4700 356.5988
- 2.0 18 c4m_ n3m_ 1.4700 356.5988
- 2.0 18 c4m_ n4m_ 1.4670 356.5988
- 2.0 18 c4m_ n_ 1.4600 377.5752
- 2.0 18 c4m_ np_ 1.4750 336.8000
- 2.0 18 c4m_ n=_ 1.4750 336.8000
- 2.0 18 c4m_ n=_1 1.4750 336.8000
- 2.0 18 c4m_ n=_2 1.4750 336.8000
- 2.0 18 c4m_ n=_3 1.4750 336.8000
- 2.0 18 c4m_ n+_ 1.4620 270.8836
- 2.0 18 c4m_ o_ 1.4250 273.2000
- 2.0 18 c4m_ o'_ 1.3800 318.9484
- 2.0 18 c4m_ o3e_ 1.4250 273.2000
- 2.0 18 c4m_ o4e_ 1.4462 273.2000
- 2.0 18 c4m_ op_ 1.3800 346.5484
- 2.0 18 c4m_ s_ 1.8000 228.0000
- 2.0 18 c4m_ sp_ 1.7700 242.5324
- 2.0 18 c4m_ s'_ 1.7700 257.3324
- 2.0 18 c4m_ s3e_ 1.8000 228.0000
- 2.0 18 c4m_ s4e_ 1.8470 228.0000
- 2.0 18 c4m_ h_ 1.1050 340.6175
- 2.0 18 c4m_ p_ 1.7500 249.1344
- 2.0 18 c4m_ f_ 1.3630 496.0000
- 2.0 18 c4m_ cl_ 1.7610 314.0000
- 2.0 18 c4m_ br_ 1.9200 223.6000
- 2.0 18 c4m_ si_ 1.8090 238.0000
- 2.0 18 c4m_ i_ 2.1200 200.0000
- 2.0 18 c_ n3m_ 1.4700 356.5988
- 2.0 18 c_ n4m_ 1.4700 356.5988
- 2.0 18 c'_ n3m_ 1.4460 272.0000
- 2.0 18 c'_ n4m_ 1.4000 332.0000
- 2.0 18 c'_ s3e_ 1.7700 175.0035
- 2.0 18 c'_ s4e_ 1.7700 175.0035
- 2.0 18 cp_ n3m_ 1.4200 280.0000
- 2.0 18 cp_ n4m_ 1.4200 280.0000
- 2.0 18 cp_ s3e 1.7300 228.0000
- 2.0 18 cp_ s4e 1.7300 228.0000
- 2.0 18 c=_ n3m_ 1.4370 273.7168
- 2.0 18 c=_ n4m_ 1.4370 273.7168
- 2.0 18 c=_1 n3m_ 1.4370 273.7168
- 2.0 18 c=_1 n4m_ 1.4370 273.7168
- 2.0 18 c=_2 n3m_ 1.4370 273.7168
- 2.0 18 c=_2 n4m_ 1.4370 273.7168
- 2.0 18 c=_3 n3m_ 1.4370 273.7168
- 2.0 18 c=_3 n4m_ 1.4370 273.7168
- 2.0 18 c=_ s3e_ 1.7750 254.9440
- 2.0 18 c=_ s4e_ 1.7750 254.9440
- 2.0 18 c=_1 s3e_ 1.7750 254.9440
- 2.0 18 c=_1 s4e_ 1.7750 254.9440
- 2.0 18 c=_2 s3e_ 1.7750 254.9440
- 2.0 18 c=_2 s4e_ 1.7750 254.9440
- 2.0 18 c=_3 s3e_ 1.7750 254.9440
- 2.0 18 c=_3 s4e_ 1.7750 254.9440
- 2.0 18 ct_ n3m_ 1.3820 286.8096
- 2.0 18 ct_ n4m_ 1.3820 286.8096
- 2.0 18 ct_ s3e_ 1.7200 271.4328
- 2.0 18 ct_ s4e_ 1.7200 271.4328
- 2.0 18 na_ n3m_ 1.3940 220.8000
- 2.0 18 na_ n4m_ 1.3940 220.8000
- 2.0 18 na_ s3e_ 1.7320 206.9404
- 2.0 18 na_ s4e_ 1.7320 206.9404
- 2.0 18 n3m_ n3m_ 1.3940 220.8000
- 2.0 18 n3m_ n4m_ 1.3940 220.8000
- 2.0 18 n3m_ n_ 1.3670 221.6968
- 2.0 18 n3m_ np_ 1.3670 274.4968
- 2.0 18 n3m_ n=_ 1.3670 274.4968
- 2.0 18 n3m_ n=_1 1.3670 274.4968
- 2.0 18 n3m_ n=_2 1.3670 274.4968
- 2.0 18 n3m_ n=_3 1.3670 274.4968
- 2.0 18 n3m_ n+_ 1.3940 211.1592
- 2.0 18 n3m_ o_ 1.3250 301.3500
- 2.0 18 n3m_ op_ 1.3120 274.1760
- 2.0 18 n3m_ o'_ 1.3120 246.5760
- 2.0 18 n3m_ s_ 1.7320 206.9404
- 2.0 18 n3m_ sp_ 1.7020 190.9752
- 2.0 18 n3m_ s'_ 1.7020 205.7752
- 2.0 18 n3m_ s3e_ 1.7320 206.9404
- 2.0 18 n3m_ s4e_ 1.7320 206.9404
- 2.0 18 n3m_ p_ 1.6820 210.5400
- 2.0 18 n3m_ h_ 1.0260 457.4592
- 2.0 18 n3m_ f_ 1.3520 200.9852
- 2.0 18 n3m_ cl_ 1.6890 226.4260
- 2.0 18 n3m_ br_ 1.8370 203.8340
- 2.0 18 n3m_ i_ 2.0230 184.0104
- 2.0 18 n3m_ si_ 1.7920 204.4236
- 2.0 18 n4m_ n4m_ 1.3940 220.8000
- 2.0 18 n4m_ n_ 1.3670 221.6968
- 2.0 18 n4m_ np_ 1.3670 274.4968
- 2.0 18 n4m_ n=_ 1.3670 274.4968
- 2.0 18 n4m_ n=_1 1.3670 274.4968
- 2.0 18 n4m_ n=_2 1.3670 274.4968
- 2.0 18 n4m_ n=_3 1.3670 274.4968
- 2.0 18 n4m_ n+_ 1.3940 211.1592
- 2.0 18 n4m_ o_ 1.3250 301.3500
- 2.0 18 n4m_ op_ 1.3120 274.1760
- 2.0 18 n4m_ o'_ 1.3120 246.5760
- 2.0 18 n4m_ s_ 1.7320 206.9404
- 2.0 18 n4m_ sp_ 1.7020 190.9752
- 2.0 18 n4m_ s'_ 1.7020 205.7752
- 2.0 18 n4m_ s3e_ 1.7320 206.9404
- 2.0 18 n4m_ s4e_ 1.7320 206.9404
- 2.0 18 n4m_ p_ 1.6820 210.5400
- 2.0 18 n4m_ h_ 1.0260 457.4592
- 2.0 18 n4m_ f_ 1.3520 200.9852
- 2.0 18 n4m_ cl_ 1.6890 226.4260
- 2.0 18 n4m_ br_ 1.8370 203.8340
- 2.0 18 n4m_ i_ 2.0230 184.0104
- 2.0 18 n4m_ si_ 1.7920 204.4236
- 2.0 18 n_ s3e_ 1.7050 210.6208
- 2.0 18 n_ s4e_ 1.7050 210.6208
- 2.0 18 np_ s3e_ 1.7050 263.4208
- 2.0 18 np_ s4e_ 1.7050 263.4208
- 2.0 18 n=_ s3e_ 1.7050 263.4208
- 2.0 18 n=_ s4e_ 1.7050 263.4208
- 2.0 18 n=_1 s3e_ 1.7050 263.4208
- 2.0 18 n=_1 s4e_ 1.7050 263.4208
- 2.0 18 n=_2 s3e_ 1.7050 263.4208
- 2.0 18 n=_2 s4e_ 1.7050 263.4208
- 2.0 18 n=_3 s3e_ 1.7050 263.4208
- 2.0 18 n=_3 s4e_ 1.7050 263.4208
- 2.0 18 o_ s3e_ 1.6930 288.0848
- 2.0 18 o_ s4e_ 1.6930 288.0848
- 2.0 18 op_ s3e_ 1.6800 266.7748
- 2.0 18 op_ s4e_ 1.6800 266.7748
- 2.0 18 o'_ s3e_ 1.6500 239.5744
- 2.0 18 o'_ s4e_ 1.6500 239.5744
- 2.0 18 s_ s3e_ 2.1000 160.0000
- 2.0 18 s_ s4e_ 2.1000 160.0000
- 2.0 18 sp_ s3e_ 2.0400 175.1260
- 2.0 18 sp_ s4e_ 2.0400 175.1260
- 2.0 18 s'_ s3e_ 2.0400 189.9260
- 2.0 18 s'_ s4e_ 2.0400 189.9260
- 2.0 18 s3e_ s3e_ 2.0000 180.0000
- 2.0 18 s3e_ s4e_ 2.0000 180.0000
- 2.0 18 s3e_ p_ 2.0200 186.8792
- 2.0 18 s3e_ h_ 1.3300 274.1288
- 2.0 18 s3e_ f_ 1.6900 204.8184
- 2.0 18 s3e_ cl_ 2.0270 212.0812
- 2.0 18 s3e_ br_ 2.1750 187.8836
- 2.0 18 s3e_ i_ 2.3610 167.7624
- 2.0 18 s3e_ si_ 2.1300 177.2928
- 2.0 18 s4e_ s4e_ 2.0000 180.0000
- 2.0 18 s4e_ p_ 2.0200 186.8792
- 2.0 18 s4e_ h_ 1.3300 274.1288
- 2.0 18 s4e_ f_ 1.6900 204.8184
- 2.0 18 s4e_ cl_ 2.0270 212.0812
- 2.0 18 s4e_ br_ 2.1750 187.8836
- 2.0 18 s4e_ i_ 2.3610 167.7624
- 2.0 18 s4e_ si_ 2.1300 177.2928
- 2.0 18 c_ c_ 1.5260 322.7158
- 2.0 18 c_ c'_ 1.5200 283.0924
- 2.0 18 c_ cp_ 1.5100 283.0924
- 2.0 18 c_ c=_ 1.5000 322.8000
- 2.0 18 c_ c=_1 1.5000 322.8000
- 2.0 18 c_ c=_2 1.5000 322.8000
- 2.0 18 c_ c=_3 1.5000 322.8000
- 2.0 18 c_ ct_ 1.4000 340.0000
- 2.0 18 c_ na_ 1.4700 356.5988
- 2.0 18 c_ n_ 1.4600 377.5752
- 2.0 18 c_ np_ 1.4750 336.8000
- 2.0 18 c_ n=_ 1.4750 336.8000
- 2.0 18 c_ n=_1 1.4750 336.8000
- 2.0 18 c_ n=_2 1.4750 336.8000
- 2.0 18 c_ n=_3 1.4750 336.8000
- 2.0 18 c_ n+_ 1.4620 270.8836
- 2.0 18 c_ o_ 1.4250 273.2000
- 2.0 18 c_ op_ 1.3800 346.5484
- 2.0 18 c_ o'_ 1.3800 318.9484
- 2.0 18 c_ s_ 1.8000 228.0000
- 2.0 18 c_ sp_ 1.7700 242.5324
- 2.0 18 c_ s'_ 1.7700 257.3324
- 2.0 18 c_ h_ 1.1050 340.6175
- 2.0 18 c_ p_ 1.7500 249.1344
- 2.0 18 c_ f_ 1.3630 496.0000
- 2.0 18 c_ cl_ 1.7610 314.0000
- 2.0 18 c_ br_ 1.9200 223.6000
- 2.0 18 c_ si_ 1.8090 238.0000
- 2.0 18 c_ i_ 2.1200 200.0000
- 2.0 18 c'_ c'_ 1.5000 266.4000
- 2.0 18 c'_ cp_ 1.5000 284.3316
- 2.0 18 c'_ c=_ 1.5000 322.8000
- 2.0 18 c'_ c=_1 1.5000 322.8000
- 2.0 18 c'_ c=_2 1.5000 322.8000
- 2.0 18 c'_ c=_3 1.5000 322.8000
- 2.0 18 c'_ ct_ 1.4200 311.1492
- 2.0 18 c'_ n_ 1.3600 388.0000
- 2.0 18 c'_ n=_ 1.4050 296.2996
- 2.0 18 c'_ n=_1 1.4050 296.2996
- 2.0 18 c'_ n=_2 1.4050 296.2996
- 2.0 18 c'_ n=_3 1.4050 296.2996
- 2.0 18 c'_ np_ 1.4050 296.2996
- 2.0 18 c'_ o_ 1.3400 400.0000
- 2.0 18 c'_ o'_ 1.2200 615.3220
- 2.0 18 c'_ o-_ 1.2500 572.8860
- 2.0 18 c'_ op_ 1.3500 294.1008
- 2.0 18 c'_ s_ 1.7700 175.0035
- 2.0 18 c'_ s'_ 1.6110 510.2775
- 2.0 18 c'_ s-_ 1.6800 280.3060
- 2.0 18 c'_ sp_ 1.7400 215.3532
- 2.0 18 c'_ h_ 1.1050 340.6175
- 2.0 18 c'_ p_ 1.7200 241.3820
- 2.0 18 c'_ f_ 1.3900 217.7092
- 2.0 18 c'_ cl_ 1.7270 249.8588
- 2.0 18 c'_ br_ 1.8750 228.2808
- 2.0 18 c'_ si_ 1.8300 239.3552
- 2.0 18 c'_ i_ 2.0610 208.6024
- 2.0 18 cp_ cp_ 1.3900 480.0000
- 2.0 18 cp_ c=_ 1.5000 322.8000
- 2.0 18 cp_ c=_1 1.5000 322.8000
- 2.0 18 cp_ c=_2 1.5000 322.8000
- 2.0 18 cp_ c=_3 1.5000 322.8000
- 2.0 18 cp_ ct_ 1.4000 321.6716
- 2.0 18 cp_ na_ 1.4120 257.7752
- 2.0 18 cp_ n_ 1.4200 280.0000
- 2.0 18 cp_ n=_ 1.3850 316.0380
- 2.0 18 cp_ n=_1 1.3850 316.0380
- 2.0 18 cp_ n=_2 1.3850 316.0380
- 2.0 18 cp_ n=_3 1.3850 316.0380
- 2.0 18 cp_ np_ 1.3500 440.0000
- 2.0 18 cp_ n+_ 1.4120 251.3344
- 2.0 18 cp_ o_ 1.3700 384.0000
- 2.0 18 cp_ o'_ 1.3300 297.4852
- 2.0 18 cp_ op_ 1.3700 420.0000
- 2.0 18 cp_ s_ 1.7300 228.0000
- 2.0 18 cp_ s'_ 1.7200 239.8024
- 2.0 18 cp_ sp_ 1.7106 320.0000
- 2.0 18 cp_ h_ 1.0800 363.4164
- 2.0 18 cp_ p_ 1.7000 235.0428
- 2.0 18 cp_ f_ 1.3630 496.0000
- 2.0 18 cp_ cl_ 1.7610 314.0000
- 2.0 18 cp_ br_ 1.9200 223.6000
- 2.0 18 cp_ i_ 2.0410 217.4512
- 2.0 18 cp_ si_ 1.8100 225.1676
- 2.0 18 ci_ ci_ 1.3900 280.0000
- 2.0 18 ci_ ni_ 1.3800 320.0000
- 2.0 18 ci_ h_ 1.0800 363.4164
- 2.0 18 c=_ c=_ 1.3300 655.2000
- 2.0 18 c=_3 c=_3 1.3300 655.2000
- 2.0 18 c=_1 c=_3 1.3300 655.2000
- 2.0 18 c=_2 c=_2 1.4100 480.0000
- 2.0 18 c=_1 c=_2 1.4800 320.0000
- 2.0 18 c=_1 c=_1 1.4800 320.0000
- 2.0 18 c=_2 c=_3 1.4800 320.0000
- 2.0 18 c=_ ct_ 1.4250 337.6424
- 2.0 18 c=_ na_ 1.4370 273.7168
- 2.0 18 c=_ n_ 1.4100 279.0740
- 2.0 18 c=_1 ct_ 1.4250 337.6424
- 2.0 18 c=_1 na_ 1.4370 273.7168
- 2.0 18 c=_1 n_ 1.4100 279.0740
- 2.0 18 c=_2 ct_ 1.4250 337.6424
- 2.0 18 c=_2 na_ 1.4370 273.7168
- 2.0 18 c=_2 n_ 1.4100 279.0740
- 2.0 18 c=_3 ct_ 1.4250 337.6424
- 2.0 18 c=_3 na_ 1.4370 273.7168
- 2.0 18 c=_3 n_ 1.4100 279.0740
- 2.0 18 c=_ n=_ 1.2600 560.0000
- 2.0 18 c=_3 n=_3 1.2600 560.0000
- 2.0 18 c=_1 n=_3 1.2600 560.0000
- 2.0 18 c=_3 n=_1 1.2600 560.0000
- 2.0 18 c=_2 n=_2 1.3430 493.5268
- 2.0 18 c=_1 n=_2 1.4100 331.8740
- 2.0 18 c=_2 n=_1 1.4100 331.8740
- 2.0 18 c=_1 n=_1 1.4100 331.8740
- 2.0 18 c=_3 n=_2 1.4100 331.8740
- 2.0 18 c=_2 n=_3 1.4100 331.8740
- 2.0 18 c=_ np_ 1.4100 331.8740
- 2.0 18 c=_ o_ 1.3680 355.1988
- 2.0 18 c=_ op_ 1.3550 340.5116
- 2.0 18 c=_ o'_ 1.3550 312.9116
- 2.0 18 c=_ h_ 1.0900 361.6000
- 2.0 18 c=_ p_ 1.7250 250.9988
- 2.0 18 c=_ s_ 1.7750 254.9440
- 2.0 18 c=_ sp_ 1.7450 240.9880
- 2.0 18 c=_ s'_ 1.7450 255.7880
- 2.0 18 c=_ f_ 1.3950 285.1320
- 2.0 18 c=_ cl_ 1.7320 278.5132
- 2.0 18 c=_ br_ 1.8800 253.7008
- 2.0 18 c=_ i_ 2.0660 233.4432
- 2.0 18 c=_ si_ 1.8350 241.0424
- 2.0 18 c=_1 np_ 1.4100 331.8740
- 2.0 18 c=_1 o_ 1.3680 355.1988
- 2.0 18 c=_1 op_ 1.3550 340.5116
- 2.0 18 c=_1 o'_ 1.3550 312.9116
- 2.0 18 c=_1 h_ 1.0900 361.6000
- 2.0 18 c=_1 p_ 1.7250 250.9988
- 2.0 18 c=_1 s_ 1.7750 254.9440
- 2.0 18 c=_1 sp_ 1.7450 240.9880
- 2.0 18 c=_1 s'_ 1.7450 255.7880
- 2.0 18 c=_1 f_ 1.3950 285.1320
- 2.0 18 c=_1 cl_ 1.7320 278.5132
- 2.0 18 c=_1 br_ 1.8800 253.7008
- 2.0 18 c=_1 i_ 2.0660 233.4432
- 2.0 18 c=_1 si_ 1.8350 241.0424
- 2.0 18 c=_2 np_ 1.4100 331.8740
- 2.0 18 c=_2 o_ 1.3680 355.1988
- 2.0 18 c=_2 op_ 1.3550 340.5116
- 2.0 18 c=_2 o'_ 1.3550 312.9116
- 2.0 18 c=_2 h_ 1.0900 361.6000
- 2.0 18 c=_2 p_ 1.7250 250.9988
- 2.0 18 c=_2 s_ 1.7750 254.9440
- 2.0 18 c=_2 sp_ 1.7450 240.9880
- 2.0 18 c=_2 s'_ 1.7450 255.7880
- 2.0 18 c=_2 f_ 1.3950 285.1320
- 2.0 18 c=_2 cl_ 1.7320 278.5132
- 2.0 18 c=_2 br_ 1.8800 253.7008
- 2.0 18 c=_2 i_ 2.0660 233.4432
- 2.0 18 c=_2 si_ 1.8350 241.0424
- 2.0 18 c=_3 np_ 1.4100 331.8740
- 2.0 18 c=_3 o_ 1.3680 355.1988
- 2.0 18 c=_3 op_ 1.3550 340.5116
- 2.0 18 c=_3 o'_ 1.3550 312.9116
- 2.0 18 c=_3 h_ 1.0900 361.6000
- 2.0 18 c=_3 p_ 1.7250 250.9988
- 2.0 18 c=_3 s_ 1.7750 254.9440
- 2.0 18 c=_3 sp_ 1.7450 240.9880
- 2.0 18 c=_3 s'_ 1.7450 255.7880
- 2.0 18 c=_3 f_ 1.3950 285.1320
- 2.0 18 c=_3 cl_ 1.7320 278.5132
- 2.0 18 c=_3 br_ 1.8800 253.7008
- 2.0 18 c=_3 i_ 2.0660 233.4432
- 2.0 18 c=_3 si_ 1.8350 241.0424
- 2.0 18 cr_ n=_ 1.2600 560.0000
- 2.0 18 cr_ n=_1 1.2600 560.0000
- 2.0 18 cr_ n=_2 1.2600 560.0000
- 2.0 18 cr_ n=_3 1.2600 560.0000
- 2.0 18 cr_ n_ 1.3200 388.0000
- 2.0 18 ct_ ct_ 1.2040 800.0000
- 2.0 18 ct_ nt_ 1.1580 880.0000
- 2.0 18 ct_ na_ 1.3820 286.8096
- 2.0 18 ct_ n_ 1.3550 289.4448
- 2.0 18 ct_ n=_ 1.3550 342.2448
- 2.0 18 ct_ n=_1 1.3550 342.2448
- 2.0 18 ct_ n=_2 1.3550 342.2448
- 2.0 18 ct_ n=_3 1.3550 342.2448
- 2.0 18 ct_ n+_ 1.3820 278.3768
- 2.0 18 ct_ o_ 1.3130 367.8164
- 2.0 18 ct_ s_ 1.7200 271.4328
- 2.0 18 ct_ op_ 1.3000 346.4680
- 2.0 18 ct_ o'_ 1.3000 318.8680
- 2.0 18 ct_ sp_ 1.6900 256.0344
- 2.0 18 ct_ s'_ 1.6900 270.8344
- 2.0 18 ct_ p_ 1.6700 273.4668
- 2.0 18 ct_ h_ 1.0530 316.9016
- 2.0 18 ct_ f_ 1.3400 278.3932
- 2.0 18 ct_ cl_ 1.6770 292.1952
- 2.0 18 ct_ br_ 1.8250 268.8528
- 2.0 18 ct_ i_ 2.0110 248.9268
- 2.0 18 ct_ si_ 1.7800 267.2964
- 2.0 18 na_ na_ 1.3940 220.8000
- 2.0 18 na_ n_ 1.3670 221.6968
- 2.0 18 na_ np_ 1.3670 274.4968
- 2.0 18 na_ n=_ 1.3670 274.4968
- 2.0 18 na_ n=_1 1.3670 274.4968
- 2.0 18 na_ n=_2 1.3670 274.4968
- 2.0 18 na_ n=_3 1.3670 274.4968
- 2.0 18 na_ n+_ 1.3940 211.1592
- 2.0 18 na_ o_ 1.3250 301.3500
- 2.0 18 na_ s_ 1.7320 206.9404
- 2.0 18 na_ op_ 1.3120 274.1760
- 2.0 18 na_ o'_ 1.3120 246.5760
- 2.0 18 na_ sp_ 1.7020 190.9752
- 2.0 18 na_ s'_ 1.7020 205.7752
- 2.0 18 na_ p_ 1.6820 210.5400
- 2.0 18 na_ h_ 1.0260 457.4592
- 2.0 18 na_ f_ 1.3520 200.9852
- 2.0 18 na_ cl_ 1.6890 226.4260
- 2.0 18 na_ br_ 1.8370 203.8340
- 2.0 18 na_ i_ 2.0230 184.0104
- 2.0 18 na_ si_ 1.7920 204.4236
- 2.0 18 n_ n_ 1.3400 220.0000
- 2.0 18 n_ np_ 1.3400 272.8000
- 2.0 18 n_ n=_ 1.3400 272.8000
- 2.0 18 n_ n=_1 1.3400 272.8000
- 2.0 18 n_ n=_2 1.3400 272.8000
- 2.0 18 n_ n=_3 1.3400 272.8000
- 2.0 18 n_ n+_ 1.3670 210.6360
- 2.0 18 n_ o_ 1.2980 301.2632
- 2.0 18 n_ s_ 1.7050 210.6208
- 2.0 18 n_ op_ 1.2850 267.1080
- 2.0 18 n_ o'_ 1.2850 239.5080
- 2.0 18 n_ sp_ 1.6750 193.4844
- 2.0 18 n_ s'_ 1.6750 208.2844
- 2.0 18 n_ p_ 1.6550 219.9524
- 2.0 18 n_ h_ 1.0260 483.4512
- 2.0 18 n_ f_ 1.3250 189.3856
- 2.0 18 n_ cl_ 1.6620 227.5604
- 2.0 18 n_ br_ 1.8100 206.3980
- 2.0 18 n_ i_ 1.9960 186.6972
- 2.0 18 n_ si_ 1.7650 216.8064
- 2.0 18 np_ np_ 1.3400 408.0000
- 2.0 18 np_ n=_ 1.3400 325.6000
- 2.0 18 np_ n=_1 1.3400 325.6000
- 2.0 18 np_ n=_2 1.3400 325.6000
- 2.0 18 np_ n=_3 1.3400 325.6000
- 2.0 18 np_ n+_ 1.3670 263.4360
- 2.0 18 np_ o_ 1.2980 354.0632
- 2.0 18 np_ o'_ 1.2850 292.3080
- 2.0 18 np_ op_ 1.2850 319.9080
- 2.0 18 np_ s_ 1.7050 263.4208
- 2.0 18 np_ s'_ 1.6750 261.0844
- 2.0 18 np_ sp_ 1.6750 246.2844
- 2.0 18 np_ p_ 1.6550 272.7524
- 2.0 18 np_ h_ 1.0260 483.4512
- 2.0 18 np_ f_ 1.3250 242.1856
- 2.0 18 np_ cl_ 1.6620 280.3604
- 2.0 18 np_ br_ 1.8100 259.1980
- 2.0 18 np_ i_ 1.9960 239.4972
- 2.0 18 np_ si_ 1.7650 269.6064
- 2.0 18 n=_ n=_ 1.2100 651.2000
- 2.0 18 n=_3 n=_3 1.2100 651.2000
- 2.0 18 n=_1 n=_3 1.2100 651.2000
- 2.0 18 n=_2 n=_2 1.2760 488.0000
- 2.0 18 n=_1 n=_2 1.3400 325.6000
- 2.0 18 n=_1 n=_1 1.3400 325.6000
- 2.0 18 n=_2 n=_3 1.3400 325.6000
- 2.0 18 n=_ n+_ 1.3670 263.4360
- 2.0 18 n=_ o_ 1.2980 354.0632
- 2.0 18 n=_1 n+_ 1.3670 263.4360
- 2.0 18 n=_1 o_ 1.2980 354.0632
- 2.0 18 n=_2 n+_ 1.3670 263.4360
- 2.0 18 n=_2 o_ 1.2980 354.0632
- 2.0 18 n=_3 n+_ 1.3670 263.4360
- 2.0 18 n=_3 o_ 1.2980 354.0632
- 2.0 18 n=_ o'_ 1.1600 575.8720
- 2.0 18 n=_1 o'_ 1.2850 292.3080
- 2.0 18 n=_2 o'_ 1.2225 434.0900
- 2.0 18 n=_3 o'_ 1.1600 575.8720
- 2.0 18 n=_ op_ 1.2850 319.9080
- 2.0 18 n=_1 op_ 1.2850 319.9080
- 2.0 18 n=_2 op_ 1.2850 319.9080
- 2.0 18 n=_3 op_ 1.2850 319.9080
- 2.0 18 n=_ s_ 1.7050 263.4208
- 2.0 18 n=_1 s_ 1.7050 263.4208
- 2.0 18 n=_2 s_ 1.7050 263.4208
- 2.0 18 n=_3 s_ 1.7050 263.4208
- 2.0 18 n=_ sp_ 1.6750 246.2844
- 2.0 18 n=_1 sp_ 1.6750 246.2844
- 2.0 18 n=_2 sp_ 1.6750 246.2844
- 2.0 18 n=_3 sp_ 1.6750 246.2844
- 2.0 18 n=_ s'_ 1.5900 489.2400
- 2.0 18 n=_1 s'_ 1.6750 261.0844
- 2.0 18 n=_2 s'_ 1.6325 375.1624
- 2.0 18 n=_3 s'_ 1.5900 489.2400
- 2.0 18 n=_ p_ 1.6550 272.7524
- 2.0 18 n=_ h_ 1.0380 551.2061
- 2.0 18 n=_ f_ 1.3250 242.1856
- 2.0 18 n=_ cl_ 1.6620 280.3604
- 2.0 18 n=_ br_ 1.8100 259.1980
- 2.0 18 n=_ i_ 1.9960 239.4972
- 2.0 18 n=_ si_ 1.7650 269.6064
- 2.0 18 n=_1 p_ 1.6550 272.7524
- 2.0 18 n=_1 h_ 1.0380 551.2061
- 2.0 18 n=_1 f_ 1.3250 242.1856
- 2.0 18 n=_1 cl_ 1.6620 280.3604
- 2.0 18 n=_1 br_ 1.8100 259.1980
- 2.0 18 n=_1 i_ 1.9960 239.4972
- 2.0 18 n=_1 si_ 1.7650 269.6064
- 2.0 18 n=_2 p_ 1.6550 272.7524
- 2.0 18 n=_2 h_ 1.0380 551.2061
- 2.0 18 n=_2 f_ 1.3250 242.1856
- 2.0 18 n=_2 cl_ 1.6620 280.3604
- 2.0 18 n=_2 br_ 1.8100 259.1980
- 2.0 18 n=_2 i_ 1.9960 239.4972
- 2.0 18 n=_2 si_ 1.7650 269.6064
- 2.0 18 n=_3 p_ 1.6550 272.7524
- 2.0 18 n=_3 h_ 1.0380 551.2061
- 2.0 18 n=_3 f_ 1.3250 242.1856
- 2.0 18 n=_3 cl_ 1.6620 280.3604
- 2.0 18 n=_3 br_ 1.8100 259.1980
- 2.0 18 n=_3 i_ 1.9960 239.4972
- 2.0 18 n=_3 si_ 1.7650 269.6064
- 2.0 18 n+_ n+_ 1.3940 193.5604
- 2.0 18 n+_ o_ 1.3250 291.0020
- 2.0 18 n+_ s_ 1.7320 200.1168
- 2.0 18 n+_ op_ 1.3120 261.7060
- 2.0 18 n+_ o'_ 1.3120 234.1060
- 2.0 18 n+_ sp_ 1.7020 183.2952
- 2.0 18 n+_ s'_ 1.7020 198.0952
- 2.0 18 n+_ p_ 1.6820 209.1536
- 2.0 18 n+_ h_ 1.0650 461.1848
- 2.0 18 n+_ f_ 1.3520 178.0372
- 2.0 18 n+_ cl_ 1.6890 217.7248
- 2.0 18 n+_ br_ 1.8370 196.5940
- 2.0 18 n+_ i_ 2.0230 177.2764
- 2.0 18 n+_ si_ 1.7920 206.9412
- 2.0 18 nz_ nz_ 1.0976 1632.4955
- 2.0 18 nt_ nt_ 1.0976 1632.4955
- 2.0 18 o_ o_ 1.2080 833.6868
- 2.0 18 o_ s_ 1.6930 288.0848
- 2.0 18 o_ op_ 1.2430 350.7720
- 2.0 18 o_ o'_ 1.2430 323.1720
- 2.0 18 o_ sp_ 1.6330 271.9584
- 2.0 18 o_ s'_ 1.6330 286.7584
- 2.0 18 o_ p_ 1.6100 245.2000
- 2.0 18 o_ si_ 1.6650 392.8000
- 2.0 18 o_ h_ 0.9600 493.8480
- 2.0 18 o_ f_ 1.4180 224.0000
- 2.0 18 o_ cl_ 1.6500 307.0632
- 2.0 18 o_ br_ 1.7980 284.7988
- 2.0 18 o_ i_ 1.9840 264.9868
- 2.0 18 o'_ o'_ 1.1100 484.8000
- 2.0 18 o'_ op_ 1.2300 272.4000
- 2.0 18 o'_ s_ 1.5900 360.4188
- 2.0 18 o'_ sp_ 1.5600 341.2736
- 2.0 18 o'_ s'_ 1.5400 421.5188
- 2.0 18 o'_ p_ 1.4800 524.0000
- 2.0 18 o'_ h_ 0.9830 458.4610
- 2.0 18 o'_ f_ 1.2700 204.0505
- 2.0 18 o'_ cl_ 1.6070 251.7939
- 2.0 18 o'_ br_ 1.7550 233.2954
- 2.0 18 o'_ i_ 1.9410 213.2317
- 2.0 18 o'_ si_ 1.6500 454.7464
- 2.0 18 op_ op_ 1.2300 300.0000
- 2.0 18 op_ s_ 1.6800 266.7748
- 2.0 18 op_ sp_ 1.6500 247.8440
- 2.0 18 op_ s'_ 1.6200 262.9744
- 2.0 18 op_ p_ 1.6300 286.0904
- 2.0 18 op_ h_ 0.9830 486.0610
- 2.0 18 op_ f_ 1.2700 231.6505
- 2.0 18 op_ cl_ 1.6070 279.3939
- 2.0 18 op_ br_ 1.7550 260.8954
- 2.0 18 op_ i_ 1.9410 240.8317
- 2.0 18 op_ si 1.5870 292.2400
- 2.0 18 o-_ p_ 1.4800 428.0000
- 2.0 18 s_ s_ 2.0547 180.0000
- 2.0 18 s_ sp_ 2.0400 175.1260
- 2.0 18 s_ s'_ 2.0400 189.9260
- 2.0 18 s_ p_ 2.0200 186.8792
- 2.0 18 s_ h_ 1.3300 274.1288
- 2.0 18 s_ f_ 1.6900 204.8184
- 2.0 18 s_ cl_ 2.0270 212.0812
- 2.0 18 s_ br_ 2.1750 187.8836
- 2.0 18 s_ i_ 2.3610 167.7624
- 2.0 18 s_ si_ 2.1300 177.2928
- 2.0 18 s'_ s'_ 1.9700 320.0000
- 2.0 18 s'_ p_ 1.9700 255.2524
- 2.0 18 s'_ h_ 1.3730 316.8138
- 2.0 18 s'_ f_ 1.6600 195.3021
- 2.0 18 s'_ cl_ 1.9970 211.1368
- 2.0 18 s'_ br_ 2.1450 187.6017
- 2.0 18 s'_ i_ 2.3310 167.6272
- 2.0 18 s'_ si_ 2.0800 247.5744
- 2.0 18 s-_ p_ 1.9800 210.9800
- 2.0 18 sp_ sp_ 2.0100 160.0000
- 2.0 18 sp_ s'_ 1.9900 240.0000
- 2.0 18 sp_ p_ 1.9900 175.1796
- 2.0 18 sp_ h_ 1.3730 236.5449
- 2.0 18 sp_ f_ 1.6600 180.5021
- 2.0 18 sp_ cl_ 1.9970 196.3368
- 2.0 18 sp_ br_ 2.1450 172.8017
- 2.0 18 sp_ i_ 2.3310 152.8272
- 2.0 18 sp_ si_ 2.1000 167.4260
- 2.0 18 p_ p_ 1.9700 176.0000
- 2.0 18 p_ h_ 1.4300 224.0000
- 2.0 18 p_ f_ 1.5400 230.3664
- 2.0 18 p_ cl_ 2.0430 208.8228
- 2.0 18 p_ br_ 2.1800 183.1472
- 2.0 18 p_ i_ 2.3110 162.7080
- 2.0 18 p_ si_ 1.9170 168.2072
- 2.0 18 h_ h_ 0.7461 398.7301
- 2.0 18 h_ f_ 1.0230 520.7304
- 2.0 18 h_ cl_ 1.3600 345.9024
- 2.0 18 h_ br_ 1.5080 314.1728
- 2.0 18 h_ i_ 1.6940 292.0432
- 2.0 18 h_ si_ 1.4630 288.3168
- 2.0 18 d_ d_ 0.7416 398.2392
- 2.0 18 f_ f_ 1.4170 259.0683
- 2.0 18 f_ cl_ 1.6470 207.1180
- 2.0 18 f_ br_ 1.7950 193.5000
- 2.0 18 f_ i_ 1.9810 174.1664
- 2.0 18 f_ si_ 1.5870 297.3400
- 2.0 18 cl_ cl_ 1.9880 236.5339
- 2.0 18 cl_ br_ 2.1320 209.1876
- 2.0 18 cl_ i_ 2.3180 189.3396
- 2.0 18 cl_ si_ 2.0870 207.9748
- 2.0 18 br_ br_ 2.2900 175.6329
- 2.0 18 br_ i_ 2.4660 165.6156
- 2.0 18 br_ si_ 2.2350 180.2320
- 2.0 18 i_ i_ 2.6620 123.2110
- 2.0 18 i_ si_ 2.4210 158.9664
- 2.0 18 si_ si_ 2.1900 144.0000
-
-
-#quadratic_angle cvff_auto
-
-> E = K2 * (Theta - Theta0)^2
-
-!Ver Ref I J K Theta0 K2
-!---- --- ---- ---- ---- -------- -------
- 2.0 18 c3m_ c3m_ c3m_ 60.0000 46.0000
- 2.0 18 c3m_ c3m_ *7 109.5000 46.0000
- 2.0 18 c4m_ c3m_ *7 109.5000 46.0000
- 2.0 18 c_ c3m_ *7 109.5000 46.0000
- 2.0 18 n_ c3m_ *6 109.5000 50.0000
- 2.0 18 n3m_ c3m_ *6 109.5000 50.0000
- 2.0 18 n4m_ c3m_ *6 109.5000 50.0000
- 2.0 18 n3m_ c3m_ c3m_ 60.0000 50.0000
- 2.0 18 n3m_ c3m_ n3m_ 60.0000 50.0000
- 2.0 18 n_ c3m_ c_ 112.0000 50.0000
- 2.0 18 n_ c3m_ c3m_ 112.0000 50.0000
- 2.0 18 n_ c3m_ c4m_ 112.0000 50.0000
- 2.0 18 o_ c3m_ *5 109.5000 70.0000
- 2.0 18 o'_ c3m_ *5 109.5000 70.0000
- 2.0 18 o3e_ c3m_ *5 109.5000 70.0000
- 2.0 18 o3e_ c3m_ c3m_ 60.0000 70.0000
- 2.0 18 o4e_ c3m_ *5 109.5000 70.0000
- 2.0 18 s_ c3m_ *4 109.5000 62.0000
- 2.0 18 s'_ c3m_ *4 109.5000 62.0000
- 2.0 18 s3e_ c3m_ *4 109.5000 62.0000
- 2.0 18 s3e_ c3m_ c3m_ 60.0000 62.0000
- 2.0 18 s3e_ c3m_ s3e_ 60.0000 62.0000
- 2.0 18 s4e_ c3m_ *4 109.5000 62.0000
- 2.0 18 h_ c3m_ *2 109.5000 44.0000
- 2.0 18 f_ c3m_ *3 107.8000 95.0000
- 2.0 18 f_ c3m_ h_ 107.1000 62.0000
- 2.0 18 si_ c3m_ *1 112.3000 34.6000
- 2.0 18 * c3m_ * 109.5000 60.0000
- 2.0 18 c4m_ c4m_ c4m_ 95.0000 46.0000
- 2.0 18 c4m_ c4m_ n4m_ 88.3400 50.0000
- 2.0 18 c4m_ c4m_ o4e_ 91.8400 70.0000
- 2.0 18 c4m_ c4m_ s4e_ 94.5900 62.0000
- 2.0 18 c3m_ c4m_ *7 109.5000 46.0000
- 2.0 18 c4m_ c4m_ *7 109.5000 46.0000
- 2.0 18 c4m_ c4m_ o_ 121.0000 46.0000
- 2.0 18 c_ c4m_ *7 109.5000 46.0000
- 2.0 18 n_ c4m_ *6 109.5000 50.0000
- 2.0 18 n3m_ c4m_ *6 109.5000 50.0000
- 2.0 18 n4m_ c4m_ *6 109.5000 50.0000
- 2.0 18 n4m_ c4m_ n4m_ 88.4000 50.0000
- 2.0 18 n4m_ c4m_ o4m_ 90.0000 70.0000
- 2.0 18 n4m_ c4m_ s4m_ 89.0000 62.0000
- 2.0 18 n_ c4m_ c_ 112.0000 50.0000
- 2.0 18 n_ c4m_ c3m_ 112.0000 50.0000
- 2.0 18 n_ c4m_ c4m_ 112.0000 50.0000
- 2.0 18 o_ c4m_ *5 109.5000 70.0000
- 3.3 33 beoh_ o_ h_ 109.5000 0.0000
- 2.0 18 o'_ c4m_ *5 109.5000 70.0000
- 2.0 18 o3e_ c4m_ *5 109.5000 70.0000
- 2.0 18 o4e_ c4m_ *5 109.5000 70.0000
- 2.0 18 o4e_ c4m_ o4e_ 90.0000 70.0000
- 2.0 18 o4e_ c4m_ s4e_ 89.0000 70.0000
- 2.0 18 s_ c4m_ *4 109.5000 62.0000
- 2.0 18 s'_ c4m_ *4 109.5000 62.0000
- 2.0 18 s3e_ c4m_ *4 109.5000 62.0000
- 2.0 18 s4e_ c4m_ s4e_ 91.0000 62.0000
- 2.0 18 s4e_ c4m_ *4 109.5000 62.0000
- 2.0 18 h_ c4m_ *2 109.5000 44.0000
- 2.0 18 f_ c4m_ *3 107.8000 95.0000
- 2.0 18 f_ c4m_ h_ 107.1000 62.0000
- 2.0 18 si_ c4m_ *1 112.3000 34.6000
- 2.0 18 * c4m_ * 109.5000 60.0000
- 2.0 18 c3m_ c_ *7 109.5000 46.0000
- 2.0 18 c4m_ c_ *7 109.5000 46.0000
- 2.0 18 n3m_ c_ *6 109.5000 50.0000
- 2.0 18 n4m_ c_ *6 109.5000 50.0000
- 2.0 18 n3m_ c_ c_ 114.0000 50.0000
- 2.0 18 n4m_ c_ c_ 114.0000 50.0000
- 2.0 18 n_ c_ c3m_ 114.0000 50.0000
- 2.0 18 n_ c_ c4m_ 114.0000 50.0000
- 2.0 18 s3m_ c_ *4 109.5000 62.0000
- 2.0 18 s4m_ c_ *4 109.5000 62.0000
- 2.0 18 c3m_ c'_ *9 120.0000 40.0000
- 2.0 18 c4m_ c'_ *9 120.0000 40.0000
- 2.0 18 n3m_ c'_ *8 120.0000 53.5000
- 2.0 18 n4m_ c'_ *8 120.0000 53.5000
- 2.0 18 s3e_ c'_ *5 120.0000 40.0000
- 2.0 18 s4e_ c'_ *5 120.0000 40.0000
- 2.0 18 n3m_ c'_ c_ 114.0000 82.0000
- 2.0 18 n4m_ c'_ c_ 114.0000 82.0000
- 2.0 18 o'_ c'_ n3m_ 125.0000 145.0000
- 2.0 18 o'_ c'_ n4m_ 123.0000 145.0000
- 2.0 18 c3m_ cp_ *7 120.0000 80.0000
- 2.0 18 c4m_ cp_ *7 120.0000 80.0000
- 2.0 18 n3m_ cp_ *6 120.0000 102.0000
- 2.0 18 n4m_ cp_ *6 120.0000 102.0000
- 2.0 18 s3e_ cp_ *4 120.0000 89.0000
- 2.0 18 s4e_ cp_ *4 120.0000 89.0000
- 2.0 18 c3m_ c=_ *7 120.0000 36.2000
- 2.0 18 c4m_ c=_ *7 120.0000 36.2000
- 2.0 18 n3m_ c=_ *6 120.0000 90.0000
- 2.0 18 n4m_ c=_ *6 120.0000 90.0000
- 2.0 18 s3e_ c=_ *4 120.0000 40.0000
- 2.0 18 s4e_ c=_ *4 120.0000 40.0000
- 2.0 18 c3m_ na_ *9 109.0000 80.0000
- 2.0 18 c4m_ na_ *9 109.0000 80.0000
- 2.0 18 n3m_ na_ *8 109.0000 80.0000
- 2.0 18 n4m_ na_ *8 109.0000 80.0000
- 2.0 18 s3e_ na_ *5 109.0000 80.0000
- 2.0 18 s4e_ na_ *5 109.0000 80.0000
- 2.0 18 c_ n3m_ *9 114.0000 80.0000
- 2.0 18 c_ n3m_ c3m_ 113.0000 80.0000
- 2.0 18 c3m_ n3m_ c3m_ 60.0000 80.0000
- 2.0 18 n_ n3m_ *8 109.0000 80.0000
- 2.0 18 n3m_ n3m_ *8 109.0000 80.0000
- 2.0 18 n4m_ n3m_ *8 109.0000 80.0000
- 2.0 18 o_ n3m_ *7 109.0000 80.0000
- 2.0 18 o'_ n3m_ *6 114.0000 80.0000
- 2.0 18 s_ n3m_ *5 109.0000 80.0000
- 2.0 18 s3e_ n3m_ *5 109.0000 80.0000
- 2.0 18 s4e_ n3m_ *5 109.0000 80.0000
- 2.0 18 s'_ n3m_ *4 114.0000 80.0000
- 2.0 18 h_ n3m_ *3 110.0000 41.6000
- 2.0 18 h_ n3m_ c3m_ 110.0000 41.6000
- 2.0 18 f_ n3m_ *2 109.0000 80.0000
- 2.0 18 si_ n3m_ *1 109.0000 41.6000
- 2.0 18 * n3m_ * 109.0000 80.0000
- 2.0 18 c_ n4m_ *9 110.0000 80.0000
- 2.0 18 c4m_ n4m_ c4m_ 91.3800 80.0000
- 2.0 18 n_ n4m_ *8 109.0000 80.0000
- 2.0 18 n3m_ n4m_ *8 109.0000 80.0000
- 2.0 18 n4m_ n4m_ *8 109.0000 80.0000
- 2.0 18 o_ n4m_ *7 109.0000 80.0000
- 2.0 18 o'_ n4m_ *6 114.0000 80.0000
- 2.0 18 s_ n4m_ *5 109.0000 80.0000
- 2.0 18 s3e_ n4m_ *5 109.0000 80.0000
- 2.0 18 s4e_ n4m_ *5 109.0000 80.0000
- 2.0 18 s'_ n4m_ *4 114.0000 80.0000
- 2.0 18 h_ n4m_ *3 110.0000 41.6000
- 2.0 18 h_ n4m_ c4m_ 110.0000 41.6000
- 2.0 18 f_ n4m_ *2 109.0000 80.0000
- 2.0 18 si_ n4m_ *1 109.0000 41.6000
- 2.0 18 * n4m_ * 109.0000 80.0000
- 2.0 18 c3m_ n_ *9 120.0000 50.0000
- 2.0 18 c4m_ n_ *9 120.0000 50.0000
- 2.0 18 s3e_ n_ *5 120.0000 50.0000
- 2.0 18 s4e_ n_ *5 120.0000 50.0000
- 2.0 18 c3m_ np_ *7 120.0000 75.0000
- 2.0 18 c4m_ np_ *7 120.0000 75.0000
- 2.0 18 s3e_ np_ *4 120.0000 75.0000
- 2.0 18 s4e_ np_ *4 120.0000 75.0000
- 2.0 18 c3m_ o_ *7 109.5000 60.0000
- 2.0 18 c4m_ o_ *7 109.5000 60.0000
- 2.0 18 c3m_ o3e_ c3m_ 58.9580 60.0000
- 2.0 18 c4m_ o4e_ c4m_ 91.7370 60.0000
- 2.0 18 n3m_ o_ *6 120.0000 72.0000
- 2.0 18 n4m_ o_ *6 120.0010 72.0000
- 2.0 18 s3e_ o_ *4 109.5000 60.0000
- 2.0 18 s4e_ o_ *4 109.5000 60.0000
- 2.0 18 * op_ * 108.0000 75.0000
- 2.0 18 si_ op_ *1 106.0000 27.5000
- 2.0 18 c3m_ s_ *7 99.0000 58.0000
- 2.0 18 c4m_ s_ *7 99.0000 58.0000
- 2.0 18 n3m_ s_ *6 113.1000 42.3000
- 2.0 18 n4m_ s_ *6 113.1000 42.3000
- 2.0 18 s3e_ s_ *4 103.5000 75.0000
- 2.0 18 s4e_ s_ *4 103.5000 75.0000
- 2.0 18 c3m_ s3e_ c3m_ 44.5000 58.0000
- 2.0 18 c3m_ s3e_ *7 99.0000 58.0000
- 2.0 18 c4m_ s3e_ *7 99.0000 58.0000
- 2.0 18 c_ s3e_ *7 99.0000 58.0000
- 2.0 18 n_ s3e_ *6 113.1000 42.3000
- 2.0 18 n3m_ s3e_ *6 113.1000 42.3000
- 2.0 18 n4m_ s3e_ *6 113.1000 42.3000
- 2.0 18 o_ s3e_ *5 113.1000 42.3000
- 2.0 18 o'_ s3e_ *5 113.1000 42.3000
- 2.0 18 s3e_ s3e_ *4 103.5000 75.0000
- 2.0 18 s4e_ s3e_ *4 103.5000 75.0000
- 2.0 18 s'_ s3e_ *4 109.5000 75.0000
- 2.0 18 s_ s3e_ *4 109.5000 75.0000
- 2.0 18 h_ s3e_ *2 112.0000 31.8000
- 2.0 18 f_ s3e_ *3 109.5000 75.0000
- 2.0 18 si_ s3e_ *1 109.5000 48.0000
- 2.0 18 * s3e_ * 109.5000 75.0000
- 2.0 18 c4m_ s4e_ c4m_ 85.9200 58.0000
- 2.0 18 c3m_ s4e_ *7 99.0000 58.0000
- 2.0 18 c4m_ s4e_ *7 99.0000 58.0000
- 2.0 18 c_ s4e_ *7 99.0000 58.0000
- 2.0 18 n_ s4e_ *6 113.1000 42.3000
- 2.0 18 n3m_ s4e_ *6 113.1000 42.3000
- 2.0 18 n4m_ s4e_ *6 113.1000 42.3000
- 2.0 18 o_ s4e_ *5 113.1000 42.3000
- 2.0 18 o'_ s4e_ *5 113.1000 42.3000
- 2.0 18 s3e_ s4e_ *4 103.5000 75.0000
- 2.0 18 s4e_ s4e_ *4 103.5000 75.0000
- 2.0 18 s'_ s4e_ *4 109.5000 75.0000
- 2.0 18 s_ s4e_ *4 109.5000 75.0000
- 2.0 18 h_ s4e_ *2 112.0000 31.8000
- 2.0 18 f_ s4e_ *3 109.5000 75.0000
- 2.0 18 si_ s4e_ *1 109.5000 48.0000
- 2.0 18 * s4e_ * 109.5000 75.0000
- 2.0 18 c3m_ sp_ *7 92.5670 126.5060
- 2.0 18 c4m_ sp_ *7 92.5670 126.5060
- 2.0 18 c3m_ p_ *9 109.5000 45.0000
- 2.0 18 c4m_ p_ *9 109.5000 45.0000
- 2.0 18 c3m_ si_ *7 113.5000 44.4000
- 2.0 18 c4m_ si_ *7 113.5000 44.4000
- 2.0 18 c_ c_ *7 109.5000 46.0000
- 2.0 18 n_ c_ *6 109.5000 50.0000
- 2.0 18 n_ c_ c_ 114.0000 50.0000
- 2.0 18 o_ c_ *5 109.5000 70.0000
- 2.0 18 s_ c_ *4 109.5000 62.0000
- 2.0 18 s'_ c_ *4 109.5000 62.0000
- 2.0 18 c_ c_ o_ 110.5000 46.0000
- 2.0 18 c_ c_ s_ 115.0000 46.0000
- 2.0 18 h_ c_ *2 109.5000 44.0000
- 2.0 18 f_ c_ *3 107.8000 95.0000
- 2.0 18 f_ c_ h_ 107.1000 62.0000
- 2.0 18 si_ c_ *1 112.3000 34.6000
- 2.0 18 * c_ * 109.5000 60.0000
- 2.0 18 c_ c'_ c_ 115.0000 40.0000
- 2.0 18 c_ c'_ *9 120.0000 40.0000
- 2.0 18 n_ c'_ *8 120.0000 53.5000
- 2.0 18 o_ c'_ *7 110.0000 122.0000
- 2.0 18 o'_ c'_ *6 120.0000 68.0000
- 2.0 18 s_ c'_ *5 120.0000 40.0000
- 2.0 18 s'_ c'_ *4 123.0000 80.0000
- 2.0 18 h_ c'_ *2 110.0000 55.0000
- 2.0 18 n_ c'_ n_ 120.0000 102.0000
- 2.0 18 n_ c'_ c_ 114.0000 82.0000
- 2.0 18 o'_ c'_ o_ 123.0000 145.0000
- 2.0 18 o'_ c'_ h_ 120.0000 55.0000
- 2.0 18 o'_ c'_ n_ 123.0000 145.0000
- 2.0 18 h_ c'_ h_ 117.0200 26.3900
- 2.0 18 f_ c'_ *3 120.0000 99.0000
- 2.0 18 si_ c'_ *1 120.0000 34.6000
- 2.0 18 * c'_ * 120.0000 65.0000
- 2.0 18 c_ cp_ *7 120.0000 80.0000
- 2.0 18 n_ cp_ *6 120.0000 102.0000
- 2.0 18 o_ cp_ *5 120.0000 60.0000
- 2.0 18 o'_ cp_ *5 120.0000 60.0000
- 2.0 18 s_ cp_ *4 120.0000 89.0000
- 2.0 18 s_ cp_ c_ 114.0000 89.0000
- 2.0 18 s'_ cp_ *4 120.0000 60.0000
- 2.0 18 h_ cp_ *2 120.0000 37.0000
- 2.0 18 f_ cp_ *3 120.0000 99.0000
- 2.0 18 si_ cp_ *1 120.0000 34.6000
- 2.0 18 * cp_ * 120.0000 65.0000
- 2.0 18 c_ c=_ *7 120.0000 36.2000
- 2.0 18 n_ c=_ *6 120.0000 90.0000
- 2.0 18 o_ c=_ *5 120.0000 68.0000
- 2.0 18 o'_ c=_ *5 120.0000 68.0000
- 2.0 18 s'_ c=_ *4 120.0000 40.0000
- 2.0 18 s_ c=_ *4 120.0000 40.0000
- 2.0 18 h_ c=_ *2 120.0000 37.5000
- 2.0 18 f_ c=_ *3 120.0000 96.0000
- 2.0 18 si_ c=_ *1 120.0000 34.6000
- 2.0 18 * c=_ * 120.0000 60.0000
- 2.0 18 * ct_ * 180.0000 200.0000
- 2.0 18 c_ na_ *9 109.0000 80.0000
- 2.0 18 n_ na_ *8 109.0000 80.0000
- 2.0 18 o_ na_ *7 109.0000 80.0000
- 2.0 18 o'_ na_ *6 114.0000 80.0000
- 2.0 18 s_ na_ *5 109.0000 80.0000
- 2.0 18 s'_ na_ *4 114.0000 80.0000
- 2.0 18 f_ na_ *2 109.0000 80.0000
- 2.0 18 h_ na_ *3 110.0000 41.6000
- 2.0 18 si_ na_ *1 109.0000 41.6000
- 2.0 18 * na_ * 109.0000 80.0000
- 2.0 18 c_ n_ *9 120.0000 50.0000
- 2.0 18 n_ n_ *8 120.0000 50.0000
- 2.0 18 o_ n_ *7 120.0000 50.0000
- 2.0 18 o'_ n_ *6 120.0000 80.0000
- 2.0 18 s_ n_ *5 120.0000 50.0000
- 2.0 18 s'_ n_ *4 120.0000 70.0000
- 2.0 18 f_ n_ *2 120.0000 50.0000
- 2.0 18 h_ n_ *3 122.0000 35.0000
- 2.0 18 si_ n_ *1 120.0000 35.0000
- 2.0 18 * n_ * 120.0000 50.0000
- 2.0 18 c_ np_ *7 120.0000 75.0000
- 2.0 18 n_ np_ *6 120.0000 75.0000
- 2.0 18 o_ np_ *5 120.0000 75.0000
- 2.0 18 o'_ np_ *5 120.0000 75.0000
- 2.0 18 s_ np_ *4 120.0000 75.0000
- 2.0 18 s'_ np_ *4 120.0000 75.0000
- 2.0 18 f_ np_ *2 120.0000 75.0000
- 2.0 18 h_ np_ *3 120.0000 27.5000
- 2.0 18 si_ np_ *1 120.0000 27.5000
- 2.0 18 * np_ * 120.0000 75.0000
- 2.0 18 * nt_ * 180.0 50.0
- 2.0 18 c_ o_ *7 109.5000 60.0000
- 2.0 18 n_ o_ *6 120.0000 72.0000
- 2.0 18 o_ o_ *5 109.5000 60.0000
- 2.0 18 o'_ o_ *5 109.5000 60.0000
- 2.0 18 s_ o_ *4 109.5000 60.0000
- 2.0 18 s'_ o_ *4 109.5000 60.0000
- 2.0 18 h_ o_ *2 109.0000 58.5000
- 2.0 18 h_ o*_ h_ 104.5000 50.0000
- 2.0 18 f_ o_ *3 109.5000 60.0000
- 2.0 18 si_ o_ *1 124.1000 56.4000
- 2.0 18 si_ o_ si 149.8000 31.1000
- 2.0 18 * o_ * 109.5000 60.0000
- 2.0 18 c_ s_ *7 102.0000 58.0000
- 2.0 18 n_ s_ *6 113.1000 42.3000
- 2.0 18 o_ s_ *5 113.1000 42.3000
- 2.0 18 o'_ s_ *5 113.1000 42.3000
- 2.0 18 s_ s_ *4 103.5000 75.0000
- 2.0 18 s'_ s_ *4 109.5000 75.0000
- 2.0 18 h_ s_ *2 112.0000 31.8000
- 2.0 18 f_ s_ *3 109.5000 75.0000
- 2.0 18 si_ s_ *1 109.5000 48.0000
- 2.0 18 * s_ * 109.5000 50.0000
- 2.0 18 c_ sp_ *7 92.5670 126.5060
- 2.0 18 n_ sp_ *6 92.5670 126.5060
- 2.0 18 o_ sp_ *5 92.5670 126.5060
- 2.0 18 o'_ sp_ *5 92.5670 126.5060
- 2.0 18 s_ sp_ *4 92.5670 126.5060
- 2.0 18 s'_ sp_ *4 92.5670 126.5060
- 2.0 18 h_ sp_ *2 96.0000 48.0000
- 2.0 18 f_ sp_ *3 92.5670 126.5060
- 2.0 18 si_ sp_ *1 96.0000 48.0000
- 2.0 18 * sp_ * 92.5670 120.0000
- 2.0 18 c_ p_ *9 109.5000 45.0000
- 2.0 18 n_ p_ *8 109.5000 45.0000
- 2.0 18 o_ p_ *7 109.5000 45.0000
- 2.0 18 o'_ p_ *6 120.0000 110.0000
- 2.0 18 s_ p_ *5 109.5000 45.0000
- 2.0 18 s'_ p_ *4 120.0000 100.0000
- 2.0 18 h_ p_ *2 109.5000 45.0000
- 2.0 18 f_ p_ *3 109.5000 45.0000
- 2.0 18 si_ p_ *1 109.5000 30.0000
- 2.0 18 * p_ * 109.5000 45.0000
- 2.0 18 c_ si_ *7 113.5000 44.4000
- 2.0 18 n_ si_ *6 113.5000 44.4000
- 2.0 18 o_ si_ *5 113.1000 42.3000
- 2.0 18 s_ si_ *4 113.1000 42.3000
- 2.0 18 h_ si_ *2 112.0000 31.8000
- 2.0 18 f_ si_ *3 117.3000 44.1000
- 2.0 18 si_ si_ *1 113.4000 33.3000
- 2.0 18 * si_ * 113.5000 44.4000
-
-
-
-
-#torsion_1 cvff_auto
-
-> E = Kphi * [ 1 + cos(n*Phi - Phi0) ]
-
-!Ver Ref I J K L Kphi n Phi0
-!---- --- ---- ---- ---- ---- ------- ------ -------
- 2.0 18 * c_ n3n_ * 0.0500 3 0.
- 2.0 18 * c'_ n3n_ * 0.7000 2 180.
- 2.0 18 * cp_ n3n_ * 0.5000 2 180.
- 2.0 18 * c=_ n3n_ * 0.5000 2 180.
- 2.0 18 * c=_1 n3n_ * 0.7000 2 180.
- 2.0 18 * c=_2 n3n_ * 0.7000 2 180.
- 2.0 18 * c=_3 n3n_ * 0.7000 2 180.
- 2.0 18 * ct_ n3n_ * 0.0000 0 0.
- 2.0 18 * na_ n3n_ * 0.0000 0 0.
- 2.0 18 * n_ n3n_ * 0.0500 2 180.
- 2.0 18 * n3n_ n3n_ * 0.0500 2 180.
- 2.0 18 * np_ n3n_ * 0.0500 2 180.
- 2.0 18 * n=_ n3n_ * 0.0500 2 180.
- 2.0 18 * n=_1 n3n_ * 0.0500 2 180.
- 2.0 18 * n=_2 n3n_ * 0.0500 2 180.
- 2.0 18 * n=_3 n3n_ * 0.0500 2 180.
- 2.0 18 * o_ n3n_ * 0.3000 3 0.
- 2.0 18 * s_ n3n_ * 0.3000 2 0.
- 2.0 18 * si_ n3n_ * 0.0500 3 0.
- 2.0 18 * c_ c_ * 0.1580 3 0.
- 2.0 18 * c_ c'_ * 0.0000 0 0.
- 2.0 18 * c_ cp_ * 0.0000 0 0.
- 2.0 18 * c_ c=_ * 0.2110 3 0.
- 2.0 18 * c_ c=_1 * 0.2110 3 0.
- 2.0 18 * c_ c=_2 * 0.2110 3 0.
- 2.0 18 * c_ c=_3 * 0.2110 3 0.
- 2.0 18 * c_ ct_ * 0.0000 0 0.
- 2.0 18 * c_ na_ * 0.0500 3 0.
- 2.0 18 * c_ n_ * 0.0000 0 0.
- 2.0 18 * c_ np_ * 0.0000 0 0.
- 2.0 18 * c_ n=_ * 0.0000 0 0.
- 2.0 18 * c_ n=_1 * 0.0000 0 0.
- 2.0 18 * c_ n=_2 * 0.0000 0 0.
- 2.0 18 * c_ n=_3 * 0.0000 0 0.
- 2.0 18 * c_ o_ * 0.1300 3 0.
- 2.0 18 * c_ s_ * 0.1367 3 0.
- 2.0 18 * c_ p_ * 0.0000 0 0.
- 2.0 18 * c_ si_ * 0.1111 3 0.
- 2.0 18 * c'_ c'_ * 0.4500 2 180.
- 2.0 18 * c'_ cp_ * 2.5000 2 180.
- 2.0 18 * c'_ c=_ * 0.4500 2 180.
- 2.0 18 * c'_ c=_1 * 0.4500 2 180.
- 2.0 18 * c'_ c=_2 * 0.4500 2 180.
- 2.0 18 * c'_ c=_3 * 0.4500 2 180.
- 2.0 18 * c'_ ct_ * 0.0000 0 0.
- 2.0 18 * c'_ n_ * 3.2000 2 180.
- 2.0 18 * c'_ n_ h_ 1.2000 2 180.
- 2.0 18 * c'_ n=_ * 0.9000 2 180.
- 2.0 18 * c'_ n=_1 * 0.9000 2 180.
- 2.0 18 * c'_ n=_2 * 0.9000 2 180.
- 2.0 18 * c'_ n=_3 * 0.9000 2 180.
- 2.0 18 * c'_ np_ * 5.0000 2 180.
- 2.0 18 * c'_ np_ h 1.0000 2 180.
- 2.0 18 * c'_ o_ * 2.2500 2 180.
- 2.0 18 * c'_ op_ * 2.2500 2 180.
- 2.0 18 * c'_ s_ * 1.5000 2 180.
- 2.0 18 * c'_ sp_ * 1.5000 2 180.
- 2.0 18 * c'_ si_ * 0.0000 0 0.
- 2.0 18 * cp_ cp_ * 3.0000 2 180.
- 2.0 18 * cp_ c=_ * 0.5000 2 180.
- 2.0 18 * cp_ c=_1 * 0.5000 2 180.
- 2.0 18 * cp_ c=_2 * 0.5000 2 180.
- 2.0 18 * cp_ c=_3 * 0.5000 2 180.
- 2.0 18 * cp_ ct_ * 0.0000 0 0.
- 2.0 18 * cp_ na_ * 2.2500 2 180.
- 2.0 18 * cp_ n_ * 2.2500 2 180.
- 2.0 18 * cp_ np_ * 2.0000 2 180.
- 2.0 18 * cp_ np_ h_ 1.0000 2 180.
- 2.0 18 * cp_ n=_ * 1.2500 2 180.
- 2.0 18 * cp_ n=_1 * 1.2500 2 180.
- 2.0 18 * cp_ n=_2 * 1.2500 2 180.
- 2.0 18 * cp_ n=_3 * 1.2500 2 180.
- 2.0 18 * cp_ o_ * 1.8000 2 180.
- 2.0 18 * cp_ o_ h_ 0.7500 2 180.
- 2.0 18 * cp_ op_ * 6.0000 2 180.
- 2.0 18 * cp_ s_ * 1.5000 2 180.
- 2.0 18 * cp_ sp_ * 6.0000 2 180.
- 2.0 18 * cp_ si_ * 0.1667 3 0.
- 2.0 18 * cp_ p_ * 0.2500 3 0.
- 2.0 18 * c=_ c=_ * 4.0750 2 180.
- 2.0 18 * c=_3 c=_3 * 4.0750 2 180.
- 2.0 18 * c=_1 c=_3 * 4.0750 2 180.
- 2.0 18 * c=_2 c=_2 * 3.0000 2 180.
- 2.0 18 * c=_1 c=_1 * 0.6250 2 180.
- 2.0 18 * c=_1 c=_2 * 0.6250 2 180.
- 2.0 18 * c=_2 c=_3 * 0.6250 2 180.
- 2.0 18 * c=_ ct_ * 0.0000 0 0.
- 2.0 18 * c=_ na_ * 0.0000 0 0.
- 2.0 18 * c=_ n_ * 1.2500 2 180.
- 2.0 18 * c=_ np_ * 1.5000 2 180.
- 2.0 18 * c=_ np_ h_ 0.7500 2 180.
- 2.0 18 * c=_1 ct_ * 0.0000 0 0.
- 2.0 18 * c=_1 na_ * 0.0000 0 0.
- 2.0 18 * c=_1 n_ * 1.2500 2 180.
- 2.0 18 * c=_1 np_ * 1.5000 2 180.
- 2.0 18 * c=_1 np_ h_ 0.7500 2 180.
- 2.0 18 * c=_2 ct_ * 0.0000 0 0.
- 2.0 18 * c=_2 na_ * 0.0000 0 0.
- 2.0 18 * c=_2 n_ * 1.2500 2 180.
- 2.0 18 * c=_2 np_ * 1.5000 2 180.
- 2.0 18 * c=_2 np_ h_ 0.7500 2 180.
- 2.0 18 * c=_3 ct_ * 0.0000 0 0.
- 2.0 18 * c=_3 na_ * 0.0000 0 0.
- 2.0 18 * c=_3 n_ * 1.2500 2 180.
- 2.0 18 * c=_3 np_ * 1.5000 2 180.
- 2.0 18 * c=_3 np_ h_ 0.7500 2 180.
- 2.0 18 * c=_ n=_ * 8.1500 2 180.
- 2.0 18 * c=_3 n=_3 * 8.1500 2 180.
- 2.0 18 * c=_1 n=_3 * 8.1500 2 180.
- 2.0 18 * c=_3 n=_1 * 8.1500 2 180.
- 2.0 18 * c=_2 n=_2 * 2.5000 2 180.
- 2.0 18 * c=_1 n=_1 * 0.6250 2 180.
- 2.0 18 * c=_1 n=_2 * 0.6250 2 180.
- 2.0 18 * c=_2 n=_1 * 0.6250 2 180.
- 2.0 18 * c=_2 n=_3 * 0.6250 2 180.
- 2.0 18 * c=_3 n=_2 * 0.6250 2 180.
- 2.0 18 * c=_ o_ * 0.9000 2 180.
- 2.0 18 * c=_ op_ * 4.0000 2 180.
- 2.0 18 * c=_ s_ * 1.5000 2 180.
- 2.0 18 * c=_ sp_ * 6.0000 2 180.
- 2.0 18 * c=_ si_ * 0.2110 3 0.
- 2.0 18 * c=_ p_ * 1.2500 2 180.
- 2.0 18 * c=_1 o_ * 0.9000 2 180.
- 2.0 18 * c=_1 op_ * 4.0000 2 180.
- 2.0 18 * c=_1 s_ * 1.5000 2 180.
- 2.0 18 * c=_1 sp_ * 6.0000 2 180.
- 2.0 18 * c=_1 si_ * 0.2110 3 0.
- 2.0 18 * c=_1 p_ * 1.2500 2 180.
- 2.0 18 * c=_2 o_ * 0.9000 2 180.
- 2.0 18 * c=_2 op_ * 4.0000 2 180.
- 2.0 18 * c=_2 s_ * 1.5000 2 180.
- 2.0 18 * c=_2 sp_ * 6.0000 2 180.
- 2.0 18 * c=_2 si_ * 0.2110 3 0.
- 2.0 18 * c=_2 p_ * 1.2500 2 180.
- 2.0 18 * c=_3 o_ * 0.9000 2 180.
- 2.0 18 * c=_3 op_ * 4.0000 2 180.
- 2.0 18 * c=_3 s_ * 1.5000 2 180.
- 2.0 18 * c=_3 sp_ * 6.0000 2 180.
- 2.0 18 * c=_3 si_ * 0.2110 3 0.
- 2.0 18 * c=_3 p_ * 1.2500 2 180.
- 2.0 18 * c+_ n_ * 3.4000 2 180.
- 2.0 18 * ct_ ct_ * 0.0000 0 0.
- 2.0 18 * ct_ na_ * 0.0000 0 0.
- 2.0 18 * ct_ n_ * 0.0000 0 0.
- 2.0 18 * ct_ np_ * 0.0000 0 0.
- 2.0 18 * ct_ o_ * 0.0000 0 0.
- 2.0 18 * ct_ s_ * 0.0000 0 0.
- 2.0 18 * ct_ si_ * 0.0000 0 0.
- 2.0 18 * na_ na_ * 0.2500 3 0.
- 2.0 18 * na_ n_ * 0.0000 0 0.
- 2.0 18 * na_ np_ * 0.0000 0 0.
- 2.0 18 * na_ n=_ * 0.0000 0 0.
- 2.0 18 * na_ n=_1 * 0.0000 0 0.
- 2.0 18 * na_ n=_2 * 0.0000 0 0.
- 2.0 18 * na_ n=_3 * 0.0000 0 0.
- 2.0 18 * na_ o_ * 0.0975 3 0.
- 2.0 18 * na_ s_ * 0.0975 3 0.
- 2.0 18 * na_ si_ * 0.0667 3 0.
- 2.0 18 * n_ n_ * 0.3750 2 180.
- 2.0 18 * n_ np_ * 0.7500 2 180.
- 2.0 18 * n_ np_ h_ 0.3750 2 180.
- 2.0 18 * n_ n=_ * 0.7500 2 180.
- 2.0 18 * n_ n=_1 * 0.7500 2 180.
- 2.0 18 * n_ n=_2 * 0.7500 2 180.
- 2.0 18 * n_ n=_3 * 0.7500 2 180.
- 2.0 18 * n_ o_ * 0.5000 2 180.
- 2.0 18 * n_ s_ * 0.5000 2 180.
- 2.0 18 * n_ si_ * 0.0000 0 0.
- 2.0 18 * np_ n=_ * 1.5000 2 180.
- 2.0 18 * np_ n=_1 * 1.5000 2 180.
- 2.0 18 * np_ n=_2 * 1.5000 2 180.
- 2.0 18 * np_ n=_3 * 1.5000 2 180.
- 2.0 18 * np_ np_ * 11.0000 2 180.
- 2.0 18 * np_ o_ * 1.0000 2 180.
- 2.0 18 * np_ op_ * 11.0000 2 180.
- 2.0 18 * np_ s_ * 1.0000 2 180.
- 2.0 18 * np_ sp_ * 10.0000 2 180.
- 2.0 18 * np_ si_ * 0.2500 2 180.
- 2.0 18 h_ np_ n=_ * 0.7500 2 180.
- 2.0 18 h_ np_ n=_1 * 0.7500 2 180.
- 2.0 18 h_ np_ n=_2 * 0.7500 2 180.
- 2.0 18 h_ np_ n=_3 * 0.7500 2 180.
- 2.0 18 h_ np_ np_ * 5.5000 2 180.
- 2.0 18 h_ np_ o_ * 0.5000 2 180.
- 2.0 18 h_ np_ op_ * 5.50000 2 180.
- 2.0 18 h_ np_ s_ * 0.5000 2 180.
- 2.0 18 h_ np_ sp_ * 5.5000 2 180.
- 2.0 18 h_ np_ si_ * 0.1250 2 180.
- 2.0 18 * n=_ n=_ * 15.0000 2 180.
- 2.0 18 * n=_3 n=_3 * 15.0000 2 180.
- 2.0 18 * n=_1 n=_3 * 15.0000 2 180.
- 2.0 18 * n=_2 n=_2 * 7.5000 2 180.
- 2.0 18 * n=_1 n=_1 * 1.5000 2 180.
- 2.0 18 * n=_1 n=_2 * 1.5000 2 180.
- 2.0 18 * n=_2 n=_3 * 1.5000 2 180.
- 2.0 18 * n=_ o_ * 0.7000 2 180.
- 2.0 18 * n=_ s_ * 0.7000 2 180.
- 2.0 18 * n=_ si_ * 0.2333 2 180.
- 2.0 18 * n=_1 o_ * 0.7000 2 180.
- 2.0 18 * n=_1 s_ * 0.7000 2 180.
- 2.0 18 * n=_1 si_ * 0.2333 2 180.
- 2.0 18 * n=_2 o_ * 0.7000 2 180.
- 2.0 18 * n=_2 s_ * 0.7000 2 180.
- 2.0 18 * n=_2 si_ * 0.2333 2 180.
- 2.0 18 * n=_3 o_ * 0.7000 2 180.
- 2.0 18 * n=_3 s_ * 0.7000 2 180.
- 2.0 18 * n=_3 si_ * 0.2333 2 180.
- 2.0 18 * o_ o_ * 1.0000 3 0.
- 2.0 18 * o_ s_ * 1.0000 3 0.
- 2.0 18 * o_ si_ * 0.3333 3 0.
- 2.0 18 * o_ p_ * 0.3750 3 0.
- 2.0 18 * s_ s_ * 5.5000 2 0.
- 2.0 18 * s_ si_ * 0.2333 3 0.
- 2.0 18 * s_ p_ * 0.3750 3 0.
- 2.0 18 * si_ si_ * 0.1667 3 0.
- 2.0 18 * si_ p_ * 0.0000 3 0.
-
-
-
-
-#out_of_plane cvff_auto
-
-> E = Kchi * [ 1 + cos(n*Chi - Chi0) ]
-
-!Ver Ref I J K L Kchi n Chi0
-!---- --- ---- ---- ---- ---- ------- ------ -------
- 2.0 18 * c'_ * * 10.0000 2 180.0000
- 2.0 18 * cp_ * * 0.3700 2 180.0000
- 2.0 18 * c=_ * * 11.1000 2 180.0000
- 2.0 18 * n_ * * 0.0500 2 180.0000
- 2.0 18 * np_ * * 0.3700 2 180.0000
-
-
-#nonbond(12-6) cvff
-
-@type A-B
-@combination geometric
-
-> E = Aij/r^12 - Bij/r^6
-> where Aij = sqrt( Ai * Aj )
-> Bij = sqrt( Bi * Bj )
-
-!Ver Ref I A B
-!---- --- ---- ----------- -----------
- 1.0 1 h 7108.4660 32.87076
- 1.0 1 cg 1790340.7240 528.48190
- 1.0 1 o' 272894.7846 498.87880
- 1.0 1 n 2266872.4000 1230.55700
- 1.0 1 c' 2968753.3590 1325.70810
- 1.0 1 c 1981049.2250 1125.99800
- 1.0 1 hn 0.00000001 0.00000
- 1.0 1 s 365906.4000 250.80000
- 1.3 6 s' 1395550.1000 956.80800
- 1.0 1 o* 629358.0000 625.50000
- 1.0 1 h* 0.00000001 0.00000
- 3.4 33 beoh 0.00000001 0.00000
- 1.0 1 p 6025894.0000 2195.60000
- 2.0 20 ca+ 119025.0000 240.25000
- 1.0 1 si 3149175.0000 710.00000
- 1.0 1 f 201106.0000 235.20000
- 1.0 1 cl 1059166.0000 541.00000
- 1.0 1 br 3572030.0000 1195.00000
- 1.0 1 Na 14000.0000 300.00000
- 1.0 1 Cl 25552052.0000 3307.00450
- 1.0 1 Br 34375640.0000 3517.84460
- 1.3 9 ar 2312930.0 1484.0920
- 1.0 1 nu 0.00000001 0.00000
- 3.2 34 py 305.7467 0.00111
- 3.2 34 vy 5798.1994 0.00000
- 3.2 34 ayt 183.7928 20.42565
- 3.2 35 ti4c 33874.9079 0.00025
- 3.2 35 ca2c 430342.8075 1535.58846
- 3.2 36 nh4+ 3832879.5370 2377.46428
- 3.2 36 cly- 5328228.5280 676.85728
- 3.2 36 so4y 0.2431 44.55457
- 3.2 35 sr2c 1097544.2980 0.00000
- 3.2 24 sy 368.5103 0.00118
- 3.1 23 sz 103.8039 0.00069
- 3.2 24 oy 989199.2750 676.85728
- 3.1 23 oz 388611.3727 0.18928
- 3.2 24 ay 2326.0964 2.04660
- 3.1 23 az 278.3910 1690.14959
- 3.1 23 pz 0.1326 874.40119
- 3.1 23 ga 80.9632 0.00000
- 3.1 23 ge 82.8131 27.40220
- 3.1 23 tioc 6915.3989 3262.49972
- 3.1 23 titd 1231.5903 0.00000
- 3.1 23 li+ 1252.1495 0.03437
- 3.2 24 nac+ 224513.0317 2377.46428
- 3.1 23 na+ 67423.6364 0.00046
- 3.1 23 k+ 12886.4561 0.00009
- 3.1 23 rb+ 4300534.1423 6957.88573
- 3.1 23 cs+ 7280468.2656 1021.07213
- 3.2 24 fe2c 56757.5734 2377.46428
- 3.2 24 mg2c 27194.3713 2377.46428
- 3.3 25 mn4c 15940.6170 6429.8290
- 3.3 25 co2c 29906.3803 1995.4833
- 3.3 25 mn3c 2211.2096 0.0138
- 3.3 25 lic+ 1154.3029 0.0000
- 3.3 25 ni2c 8579.4845 0.0000
- 3.1 23 mg2+ 12275.1109 1383.78426
- 3.1 23 ca2+ 300393.7486 432.82651
- 3.1 23 ba2+ 2641062.0890 14.11481
- 3.1 23 cu2+ 8568.2586 0.00071
- 3.1 26 f- 98927.2590 0.18928
- 3.1 23 cl- 536839.0775 0.02976
- 3.1 23 br- 2.8937 0.02976
- 3.1 23 i- 394.6286 0.02976
- 3.1 23 so4 12.9538 3277.36445
- 3.2 24 hocl 0.0046 0.00000
- 3.2 27 pd2+ 7748.8541 0.00000
- 3.4 30 lioh 205.1053 10.45753
- 3.4 30 naoh 12250.6790 75.16294
- 3.4 30 koh 428660.3697 435.04961
- 3.4 30 foh 397492.5026 920.73615
- 3.4 30 cloh 52832487.3113 13268.78826
- 2.1 27 Al 3784321.4254 11699.84934
- 2.1 27 Au 4603936.5046 13692.05223
- 2.1 27 Pb 24856948.1942 23280.48320
- 2.1 27 Ni 955901.6916 6768.92014
- 2.1 27 Pd 2581174.9390 10078.92459
- 2.1 27 Pt 4576819.9618 16963.30818
- 2.1 27 Ag 3712095.6064 10865.51833
- 2.1 27 Cu 1007210.0670 6166.70278
- 2.1 27 Cr 1222517.4049 7523.46700
- 2.1 27 Fe 1186612.1982 7590.28296
- 2.1 27 Li 5192358.6600 9916.81768
- 2.1 27 Mo 5869689.0344 21298.66304
- 2.1 27 W 7876811.6340 27853.23915
- 2.2 29 al 11422865.0000 2282.96606
-
-
-
-
-#bond_increments cvff
-
-!Ver Ref I J DeltaIJ DeltaJI
-!---- --- ---- ---- ------- -------
- 3.0 22 no o- 0.1684 -0.1684
- 3.0 22 no cp -0.1792 0.1792
- 2.0 18 c' cp -0.1792 0.1792
- 1.0 1 c cr 0.0000 0.0000
- 1.0 1 c ci 0.0000 0.0000
- 1.0 1 c n1 0.1000 -0.1000
- 1.0 1 c s1 -0.1000 0.1000
- 1.0 1 c' o- 0.0700 -0.5700
- 1.0 1 ci h -0.2300 0.2300
- 1.0 1 ci ci 0.0000 0.0000
- 1.0 1 ci ni 0.3200 -0.0700
- 1.0 1 cr n 0.3800 -0.3800
- 1.0 1 cr n1 0.5000 0.0000
- 1.0 1 cr n2 0.0000 0.0000
- 1.0 1 cr n= 0.4000 -0.4000
- 1.0 1 n hn -0.2800 0.2800
- 1.0 1 n lp 0.0000 0.0000
- 1.0 1 n1 hn 0.0000 0.5000
- 1.0 1 n1 lp 0.0000 0.0000
- 1.0 1 n2 hn -0.2800 0.2800
- 1.0 1 n2 lp 0.0000 0.0000
- 1.0 1 n3 hn -0.1400 0.1400
- 1.0 1 n3 lp 0.0000 0.0000
- 1.0 1 n4 hn -0.1100 0.3600
- 1.0 1 n4 lp 0.0000 0.0000
- 1.0 1 np hn -0.2800 0.2800
- 1.0 1 np lp 0.0000 0.0000
- 1.0 1 ni hn -0.3600 0.3600
- 1.0 1 ni lp 0.0000 0.0000
- 1.0 1 o ho -0.2233 0.2233
- 1.0 1 o lp 0.0000 0.0000
- 1.0 1 oh ho -0.3500 0.3500
- 1.0 1 oh lp 0.0000 0.0000
- 1.0 1 o* h* -0.4100 0.4100
- 3.4 33 o* beoh 0.0000 0.0000
- 1.0 1 o* lp 0.0000 0.0000
- 1.0 1 o- p -0.8500 0.3500
- 2.0 18 s- p -0.6824 0.1824
- 1.0 1 sh hs -0.1000 0.1000
- 1.0 1 sh lp 0.0000 0.0000
- 1.0 1 s1 s1 0.0000 0.0000
- 1.0 1 h p 0.1000 -0.1000
- 1.3 4 d d 0.0 0.0
- 1.0 1 p lp 0.0000 0.0000
- 1.0 1 f lp 0.0000 0.0000
- 1.0 1 cl lp 0.0000 0.0000
- 1.0 1 br lp 0.0000 0.0000
- 1.0 1 c c 0.0000 0.0000
- 1.0 1 c c' 0.0000 0.0000
- 1.0 1 c cp 0.0000 0.0000
- 1.0 1 c c5 0.0000 0.0000
- 1.0 1 c cs 0.0000 0.0000
- 1.0 1 c c= 0.1000 -0.1000
- 1.0 1 c c=1 0.1000 -0.1000
- 1.0 1 c c=2 0.1000 -0.1000
- 2.0 18 c c- 0.0865 -0.0865
- 1.2 3 c ct 0.0400 -0.0400
- 1.0 1 c n3 0.2200 -0.2200
- 1.0 1 c n 0.2200 -0.2200
- 1.0 1 c n2 0.0000 0.0000
- 1.0 1 c n= 0.1100 -0.1100
- 1.0 1 c n=1 0.1100 -0.1100
- 1.0 1 c n=2 0.1100 -0.1100
- 1.0 1 c np 0.1100 -0.1100
- 1.0 1 c n4 0.4200 -0.1700
- 1.3 5 c nt 0.1000 -0.1000
- 2.0 18 c nz 0.3640 -0.3640
- 1.0 1 c o 0.1500 -0.1500
- 1.0 1 c oh 0.0300 -0.0300
- 2.0 18 c oz 0.1742 -0.1742
- 2.0 18 c op 0.3957 -0.3957
- 1.0 1 c s -0.0500 0.0500
- 1.0 1 c sh -0.1000 0.1000
- 2.0 18 c sp 0.1180 -0.1180
- 2.0 18 c s' 0.1180 -0.1180
- 2.0 18 c p -0.0785 0.0785
- 1.0 1 c h -0.1000 0.1000
- 1.0 1 c f 0.2750 -0.2750
- 1.0 1 c cl 0.2260 -0.2260
- 1.0 1 c br 0.1920 -0.1920
- 2.0 18 c i 0.1120 -0.1120
- 1.0 1 c si 0.0000 0.0000
- 2.0 18 c' c' 0.0000 0.0000
- 1.5 11 c' c5 0.0 0.0
- 1.5 11 c' cs 0.0 0.0
- 1.0 1 c' c= 0.0000 0.0000
- 1.0 1 c' c=1 0.0000 0.0000
- 1.0 1 c' c=2 0.0000 0.0000
- 2.0 18 c' c- -0.1368 0.1368
- 2.0 18 c' ct -0.0927 0.0927
- 2.0 18 c' n3 -0.0442 0.0442
- 1.0 1 c' n 0.0000 0.0000
- 1.0 1 c' n2 0.0000 0.0000
- 2.0 18 c' n= 0.0362 -0.0362
- 2.0 18 c' n=1 0.0362 -0.0362
- 2.0 18 c' n=2 0.0362 -0.0362
- 2.0 18 c' np 0.0362 -0.0362
- 2.0 18 c' n4 0.1331 0.1169
- 2.0 18 c' nz 0.1641 -0.1641
- 1.0 1 c' o 0.0300 -0.0300
- 1.0 1 c' oh 0.0300 -0.0300
- 2.0 18 c' oz -0.0135 0.0135
- 1.4 10 c' op 0.0300 -0.0300
- 1.0 1 c' o' 0.3800 -0.3800
- 2.0 18 c' s -0.1528 0.1528
- 2.0 18 c' sh -0.2033 0.2033
- 2.0 18 c' sp -0.1079 0.1079
- 1.3 7 c' s' 0.0 0.0
- 2.0 18 c' p -0.3283 0.3283
- 1.0 1 c' h -0.2132 0.2132
- 2.0 18 c' f 0.1116 -0.1116
- 2.0 18 c' cl -0.0594 0.0594
- 2.0 18 c' br -0.1152 0.1152
- 2.0 18 c' i -0.1291 0.1291
- 2.0 18 c' si -0.4405 0.4405
- 1.0 1 cp cp 0.0000 0.0000
- 1.0 1 cp c5 0.0000 0.0000
- 2.0 18 cp cs 0.0000 0.0000
- 2.0 18 cp c= 0.0000 0.0000
- 2.0 18 cp c=1 0.0000 0.0000
- 2.0 18 cp c=2 0.0000 0.0000
- 2.0 18 cp c- 0.0424 -0.0424
- 2.0 18 cp ct 0.0852 -0.0852
- 2.0 18 cp n3 0.1216 -0.1216
- 1.0 1 cp n 0.1100 -0.1100
- 1.1 2 cp n2 0.1050 -0.1050
- 2.0 18 cp n= 0.1993 -0.1993
- 2.0 18 cp n=1 0.1993 -0.1993
- 2.0 18 cp n=2 0.1993 -0.1993
- 1.0 1 cp np 0.1100 -0.1100
- 2.0 18 cp n4 0.2989 -0.0489
- 2.0 18 cp nz 0.3230 -0.3230
- 1.9 16 cp o 0.0282 -0.0282
- 1.0 1 cp oh 0.0300 -0.0300
- 2.0 18 cp oz 0.1367 -0.1367
- 2.0 18 cp op 0.3583 -0.3583
- 2.0 18 cp o' 0.3583 -0.3583
- 2.0 18 cp s 0.0282 -0.0282
- 2.0 18 cp sh -0.0222 0.0222
- 2.0 18 cp sp 0.0732 -0.0732
- 2.0 18 cp s' 0.0732 -0.0732
- 2.0 18 cp p -0.1267 0.1267
- 1.0 1 cp h -0.1000 0.1000
- 1.0 1 cp f 0.1300 -0.1300
- 1.0 1 cp cl 0.1020 -0.1020
- 1.0 1 cp br 0.0800 -0.0800
- 2.0 18 cp i 0.0642 -0.0642
- 2.0 18 cp si -0.2270 0.2270
- 1.0 1 c5 c5 0.0000 0.0000
- 1.3 6 c5 cs 0.0000 0.0000
- 2.0 18 c5 c= 0.0000 0.0000
- 2.0 18 c5 c=1 0.0000 0.0000
- 2.0 18 c5 c=2 0.0000 0.0000
- 2.0 18 c5 c- 0.0424 -0.0424
- 2.0 18 c5 ct 0.0852 -0.0852
- 2.0 18 c5 n3 0.1216 -0.1216
- 1.4 10 c5 n 0.1100 -0.1100
- 2.0 18 c5 n2 0.1993 -0.1993
- 2.0 18 c5 n= 0.1993 -0.1993
- 2.0 18 c5 n=1 0.1993 -0.1993
- 2.0 18 c5 n=2 0.1993 -0.1993
- 1.0 1 c5 np 0.1400 -0.1400
- 2.0 18 c5 n4 0.2989 -0.0489
- 2.0 18 c5 nz 0.3230 -0.3230
- 1.2 3 c5 o 0.1100 -0.1100
- 2.0 18 c5 oh 0.0297 -0.0297
- 2.0 18 c5 oz 0.1367 -0.1367
- 1.3 8 c5 op 0.1100 -0.1100
- 2.0 18 c5 o' 0.3583 -0.3583
- 1.2 3 c5 s -0.1500 0.1500
- 2.0 18 c5 sh -0.0222 0.0222
- 2.0 18 c5 sp 0.0732 -0.0732
- 2.0 18 c5 s' 0.0732 -0.0732
- 2.0 18 c5 p -0.1267 0.1267
- 1.0 1 c5 h -0.1300 0.1300
- 2.0 18 c5 f 0.2589 -0.2589
- 2.0 18 c5 cl 0.1163 -0.1163
- 2.0 18 c5 br 0.0725 -0.0725
- 2.0 18 c5 i 0.0642 -0.0642
- 2.0 18 c5 si -0.2270 0.2270
- 2.0 18 cs cs 0.0000 0.0000
- 2.0 18 cs c= 0.0000 0.0000
- 2.0 18 cs c=1 0.0000 0.0000
- 2.0 18 cs c=2 0.0000 0.0000
- 2.0 18 cs c- 0.0424 -0.0424
- 2.0 18 cs ct 0.0852 -0.0852
- 2.0 18 cs n3 0.1216 -0.1216
- 2.0 18 cs n 0.1993 -0.1993
- 2.0 18 cs n2 0.1993 -0.1993
- 2.0 18 cs n= 0.1993 -0.1993
- 2.0 18 cs n=1 0.1993 -0.1993
- 2.0 18 cs n=2 0.1993 -0.1993
- 2.0 18 cs np 0.1993 -0.1993
- 2.0 18 cs n4 0.2989 -0.0489
- 2.0 18 cs nz 0.3230 -0.3230
- 2.0 18 cs o 0.1367 -0.1367
- 2.0 18 cs oh 0.0297 -0.0297
- 2.0 18 cs oz 0.1367 -0.1367
- 2.0 18 cs op 0.3583 -0.3583
- 2.0 18 cs o' 0.3583 -0.3583
- 2.0 18 cs s 0.0282 -0.0282
- 2.0 18 cs sh -0.0222 0.0222
- 1.3 6 cs sp -0.1500 0.1500
- 2.0 18 cs s' 0.0732 -0.0732
- 2.0 18 cs p -0.1267 0.1267
- 1.3 6 cs h -0.1300 0.1300
- 2.0 18 cs f 0.2589 -0.2589
- 2.0 18 cs cl 0.1163 -0.1163
- 2.0 18 cs br 0.0725 -0.0725
- 2.0 18 cs i 0.0642 -0.0642
- 2.0 18 cs si -0.2270 0.2270
- 1.0 1 c= c= 0.0000 0.0000
- 2.0 18 c= c=1 0.0000 0.0000
- 2.0 18 c= c=2 0.0000 0.0000
- 2.0 18 c= c- 0.0424 -0.0424
- 2.0 18 c= ct 0.0852 -0.0852
- 2.0 18 c= n3 0.1216 -0.1216
- 2.0 18 c= n 0.1993 -0.1993
- 2.0 18 c= n2 0.1993 -0.1993
- 1.0 1 c= n= 0.3000 -0.3000
- 1.0 1 c= n=1 0.3000 -0.3000
- 1.0 1 c= n=2 0.3000 -0.3000
- 2.0 18 c= np 0.1993 -0.1993
- 2.0 18 c= n4 0.2989 -0.0489
- 2.0 18 c= nz 0.3230 -0.3230
- 2.0 18 c= o 0.1367 -0.1367
- 2.0 18 c= oh 0.0297 -0.0297
- 2.0 18 c= oz 0.1367 -0.1367
- 2.0 18 c= op 0.3583 -0.3583
- 2.0 18 c= o' 0.3583 -0.3583
- 2.0 18 c= s 0.0282 -0.0282
- 2.0 18 c= sh -0.0222 0.0222
- 2.0 18 c= sp 0.0732 -0.0732
- 2.0 18 c= s' 0.0732 -0.0732
- 2.0 18 c= p -0.1267 0.1267
- 1.0 1 c= h -0.1000 0.1000
- 2.0 18 c= f 0.2589 -0.2589
- 2.0 18 c= cl 0.1163 -0.1163
- 2.0 18 c= br 0.0725 -0.0725
- 2.0 18 c= i 0.0642 -0.0642
- 2.0 18 c= si -0.2270 0.2270
- 2.0 18 c=1 c=1 0.0000 0.0000
- 2.0 18 c=1 c=2 0.0000 0.0000
- 2.0 18 c=1 c- 0.0424 -0.0424
- 2.0 18 c=1 ct 0.0852 -0.0852
- 2.0 18 c=1 n3 0.1216 -0.1216
- 2.0 18 c=1 n 0.1993 -0.1993
- 2.0 18 c=1 n2 0.1993 -0.1993
- 1.0 1 c=1 n= 0.3000 -0.3000
- 1.0 1 c=1 n=1 0.3000 -0.3000
- 1.0 1 c=1 n=2 0.3000 -0.3000
- 2.0 18 c=1 np 0.1993 -0.1993
- 2.0 18 c=1 n4 0.2989 -0.0489
- 2.0 18 c=1 nz 0.3230 -0.3230
- 2.0 18 c=1 o 0.1367 -0.1367
- 2.0 18 c=1 oh 0.0297 -0.0297
- 2.0 18 c=1 oz 0.1367 -0.1367
- 2.0 18 c=1 op 0.3583 -0.3583
- 2.0 18 c=1 o' 0.3583 -0.3583
- 2.0 18 c=1 s 0.0282 -0.0282
- 2.0 18 c=1 sh -0.0222 0.0222
- 2.0 18 c=1 sp 0.0732 -0.0732
- 2.0 18 c=1 s' 0.0732 -0.0732
- 2.0 18 c=1 p -0.1267 0.1267
- 1.0 1 c=1 h -0.1000 0.1000
- 2.0 18 c=1 f 0.2589 -0.2589
- 2.0 18 c=1 cl 0.1163 -0.1163
- 2.0 18 c=1 br 0.0725 -0.0725
- 2.0 18 c=1 i 0.0642 -0.0642
- 2.0 18 c=1 si -0.2270 0.2270
- 2.0 18 c=2 c=2 0.0000 0.0000
- 2.0 18 c=2 c- 0.0424 -0.0424
- 2.0 18 c=2 ct 0.0852 -0.0852
- 2.0 18 c=2 n3 0.1216 -0.1216
- 2.0 18 c=2 n 0.1993 -0.1993
- 2.0 18 c=2 n2 0.1993 -0.1993
- 1.0 1 c=2 n= 0.3000 -0.3000
- 1.0 1 c=2 n=1 0.3000 -0.3000
- 1.0 1 c=2 n=2 0.3000 -0.3000
- 2.0 18 c=2 np 0.1993 -0.1993
- 2.0 18 c=2 n4 0.2989 -0.0489
- 2.0 18 c=2 nz 0.3230 -0.3230
- 2.0 18 c=2 o 0.1367 -0.1367
- 2.0 18 c=2 oh 0.0297 -0.0297
- 2.0 18 c=2 oz 0.1367 -0.1367
- 2.0 18 c=2 op 0.3583 -0.3583
- 2.0 18 c=2 o' 0.3583 -0.3583
- 2.0 18 c=2 s 0.0282 -0.0282
- 2.0 18 c=2 sh -0.0222 0.0222
- 2.0 18 c=2 sp 0.0732 -0.0732
- 2.0 18 c=2 s' 0.0732 -0.0732
- 2.0 18 c=2 p -0.1267 0.1267
- 1.0 1 c=2 h -0.1000 0.1000
- 2.0 18 c=2 f 0.2589 -0.2589
- 2.0 18 c=2 cl 0.1163 -0.1163
- 2.0 18 c=2 br 0.0725 -0.0725
- 2.0 18 c=2 i 0.0642 -0.0642
- 2.0 18 c=2 si -0.2270 0.2270
- 2.0 18 c- c- 0.0000 0.0000
- 2.0 18 c- ct 0.0432 -0.0432
- 2.0 18 c- n3 0.0824 -0.0824
- 2.0 18 c- n 0.1607 -0.1607
- 2.0 18 c- n2 0.1607 -0.1607
- 2.0 18 c- n= 0.1607 -0.1607
- 2.0 18 c- n=1 0.1607 -0.1607
- 2.0 18 c- n=2 0.1607 -0.1607
- 2.0 18 c- np 0.1607 -0.1607
- 2.0 18 c- n4 0.2597 -0.0097
- 2.0 18 c- nz 0.2854 -0.2854
- 2.0 18 c- o 0.1012 -0.1012
- 2.0 18 c- oh -0.0058 0.0058
- 2.0 18 c- oz 0.1012 -0.1012
- 2.0 18 c- op 0.3241 -0.3241
- 2.0 18 c- o' 0.3241 -0.3241
- 2.0 18 c- s -0.0146 0.0146
- 2.0 18 c- sh -0.0650 0.0650
- 2.0 18 c- sp 0.0304 -0.0304
- 2.0 18 c- s' 0.0304 -0.0304
- 2.0 18 c- s- -0.1223 -0.3777
- 2.0 18 c- p -0.1744 0.1744
- 2.0 18 c- h -0.1549 0.1549
- 2.0 18 c- f 0.2241 -0.2241
- 2.0 18 c- cl 0.0747 -0.0747
- 2.0 18 c- br 0.0281 -0.0281
- 2.0 18 c- i 0.0185 -0.0185
- 2.0 18 c- si -0.2775 0.2775
- 2.0 18 ct ct 0.0000 0.0000
- 2.0 18 ct n3 0.0419 -0.0419
- 2.0 18 ct n 0.1204 -0.1204
- 2.0 18 ct n2 0.1204 -0.1204
- 2.0 18 ct n= 0.1204 -0.1204
- 2.0 18 ct n=1 0.1204 -0.1204
- 2.0 18 ct n=2 0.1204 -0.1204
- 2.0 18 ct np 0.1204 -0.1204
- 2.0 18 ct n4 0.2181 0.0319
- 2.0 18 ct nz 0.2454 -0.2454
- 2.0 18 ct o 0.0644 -0.0644
- 2.0 18 ct oh -0.0420 0.0420
- 2.0 18 ct oz 0.0644 -0.0644
- 2.0 18 ct op 0.2874 -0.2874
- 2.0 18 ct o' 0.2874 -0.2874
- 2.0 18 ct s -0.0581 0.0581
- 2.0 18 ct sh -0.1082 0.1082
- 2.0 18 ct sp -0.0135 0.0135
- 2.0 18 ct s' -0.0135 0.0135
- 2.0 18 ct p -0.2216 0.2216
- 1.2 3 ct h -0.2000 0.2000
- 2.0 18 ct f 0.1873 -0.1873
- 2.0 18 ct cl 0.0319 -0.0319
- 2.0 18 ct br -0.0173 0.0173
- 2.0 18 ct i -0.0281 0.0281
- 2.0 18 ct si -0.3266 0.3266
- 2.0 18 n3 n3 0.0000 0.0000
- 2.0 18 n3 n 0.0742 -0.0742
- 2.0 18 n3 n2 0.0742 -0.0742
- 2.0 18 n3 n= 0.0742 -0.0742
- 2.0 18 n3 n=1 0.0742 -0.0742
- 2.0 18 n3 n=2 0.0742 -0.0742
- 2.0 18 n3 np 0.0742 -0.0742
- 2.0 18 n3 n4 0.1650 0.0850
- 2.0 18 n3 nz 0.1927 -0.1927
- 2.0 18 n3 o 0.0249 -0.0249
- 2.0 18 n3 oh -0.0754 0.0754
- 2.0 18 n3 oz 0.0249 -0.0249
- 2.0 18 n3 op 0.2369 -0.2369
- 2.0 18 n3 o' 0.2369 -0.2369
- 2.0 18 n3 s -0.0967 0.0967
- 2.0 18 n3 sh -0.1434 0.1434
- 2.0 18 n3 sp -0.0551 0.0551
- 2.0 18 n3 s' -0.0551 0.0551
- 2.0 18 n3 p -0.2518 0.2518
- 2.0 18 n3 h -0.2386 0.2386
- 2.0 18 n3 f 0.1415 -0.1415
- 2.0 18 n3 cl -0.0117 0.0117
- 2.0 18 n3 br -0.0601 0.0601
- 2.0 18 n3 i -0.0714 0.0714
- 2.0 18 n3 si -0.3501 0.3501
- 2.0 18 n n 0.0000 0.0000
- 2.0 18 n n2 0.0000 0.0000
- 2.0 18 n n= 0.0000 0.0000
- 2.0 18 n n=1 0.0000 0.0000
- 2.0 18 n n=2 0.0000 0.0000
- 2.0 18 n np 0.0000 0.0000
- 2.0 18 n n4 0.0883 0.1617
- 2.0 18 n nz 0.1186 -0.1186
- 2.0 18 n o -0.0432 0.0432
- 2.0 18 n oh -0.1421 0.1421
- 2.0 18 n oz -0.0432 0.0432
- 2.0 18 n op 0.1684 -0.1684
- 2.0 18 n o' 0.1684 -0.1684
- 2.0 18 n s -0.1755 0.1755
- 2.0 18 n sh -0.2214 0.2214
- 2.0 18 n sp -0.1346 0.1346
- 2.0 18 n s' -0.1346 0.1346
- 2.0 18 n p -0.3359 0.3359
- 2.0 18 n h -0.3278 0.3278
- 2.0 18 n f 0.0731 -0.0731
- 2.0 18 n cl -0.0897 0.0897
- 2.0 18 n br -0.1422 0.1422
- 2.0 18 n i -0.1554 0.1554
- 2.0 18 n si -0.4367 0.4367
- 2.0 18 n2 n2 0.0000 0.0000
- 2.0 18 n2 n= 0.0000 0.0000
- 2.0 18 n2 n=1 0.0000 0.0000
- 2.0 18 n2 n=2 0.0000 0.0000
- 2.0 18 n2 np 0.0000 0.0000
- 2.0 18 n2 n4 0.0883 0.1617
- 2.0 18 n2 nz 0.1186 -0.1186
- 2.0 18 n2 o -0.0432 0.0432
- 2.0 18 n2 oh -0.1421 0.1421
- 2.0 18 n2 oz -0.0432 0.0432
- 2.0 18 n2 op 0.1684 -0.1684
- 2.0 18 n2 o' 0.1684 -0.1684
- 2.0 18 n2 s -0.1755 0.1755
- 2.0 18 n2 sh -0.2214 0.2214
- 2.0 18 n2 sp -0.1346 0.1346
- 2.0 18 n2 s' -0.1346 0.1346
- 2.0 18 n2 p -0.3359 0.3359
- 2.0 18 n2 h -0.3278 0.3278
- 2.0 18 n2 f 0.0731 -0.0731
- 2.0 18 n2 cl -0.0897 0.0897
- 2.0 18 n2 br -0.1422 0.1422
- 2.0 18 n2 i -0.1554 0.1554
- 2.0 18 n2 si -0.4367 0.4367
- 2.0 18 n= n= 0.0000 0.0000
- 2.0 18 n= n=1 0.0000 0.0000
- 2.0 18 n= n=2 0.0000 0.0000
- 2.0 18 n= np 0.0000 0.0000
- 2.0 18 n= n4 0.0883 0.1617
- 2.0 18 n= nz 0.1186 -0.1186
- 2.0 18 n= o -0.0432 0.0432
- 2.0 18 n= oh -0.1421 0.1421
- 2.0 18 n= oz -0.0432 0.0432
- 2.0 18 n= op 0.1684 -0.1684
- 2.0 18 n= o' 0.1684 -0.1684
- 2.0 18 n= o- 0.1684 -0.1684
- 2.0 18 n= s -0.1755 0.1755
- 2.0 18 n= sh -0.2214 0.2214
- 2.0 18 n= sp -0.1346 0.1346
- 2.0 18 n= s' -0.1346 0.1346
- 2.0 18 n= p -0.3359 0.3359
- 2.0 18 n= h -0.3278 0.3278
- 2.0 18 n= f 0.0731 -0.0731
- 2.0 18 n= cl -0.0897 0.0897
- 2.0 18 n= br -0.1422 0.1422
- 2.0 18 n= i -0.1554 0.1554
- 2.0 18 n= si -0.4367 0.4367
- 2.0 18 n=1 n=1 0.0000 0.0000
- 2.0 18 n=1 n=2 0.0000 0.0000
- 2.0 18 n=1 np 0.0000 0.0000
- 2.0 18 n=1 n4 0.0883 0.1617
- 2.0 18 n=1 nz 0.1186 -0.1186
- 2.0 18 n=1 o -0.0432 0.0432
- 2.0 18 n=1 oh -0.1421 0.1421
- 2.0 18 n=1 oz -0.0432 0.0432
- 2.0 18 n=1 op 0.1684 -0.1684
- 2.0 18 n=1 o' 0.1684 -0.1684
- 2.0 18 n=1 s -0.1755 0.1755
- 2.0 18 n=1 sh -0.2214 0.2214
- 2.0 18 n=1 sp -0.1346 0.1346
- 2.0 18 n=1 s' -0.1346 0.1346
- 2.0 18 n=1 p -0.3359 0.3359
- 2.0 18 n=1 h -0.3278 0.3278
- 2.0 18 n=1 f 0.0731 -0.0731
- 2.0 18 n=1 cl -0.0897 0.0897
- 2.0 18 n=1 br -0.1422 0.1422
- 2.0 18 n=1 i -0.1554 0.1554
- 2.0 18 n=1 si -0.4367 0.4367
- 2.0 18 n=2 n=2 0.0000 0.0000
- 2.0 18 n=2 np 0.0000 0.0000
- 2.0 18 n=2 n4 0.0883 0.1617
- 2.0 18 n=2 nz 0.1186 -0.1186
- 2.0 18 n=2 o -0.0432 0.0432
- 2.0 18 n=2 oh -0.1421 0.1421
- 2.0 18 n=2 oz -0.0432 0.0432
- 2.0 18 n=2 op 0.1684 -0.1684
- 2.0 18 n=2 o' 0.1684 -0.1684
- 2.0 18 n=2 s -0.1755 0.1755
- 2.0 18 n=2 sh -0.2214 0.2214
- 2.0 18 n=2 sp -0.1346 0.1346
- 2.0 18 n=2 s' -0.1346 0.1346
- 2.0 18 n=2 p -0.3359 0.3359
- 2.0 18 n=2 h -0.3278 0.3278
- 2.0 18 n=2 f 0.0731 -0.0731
- 2.0 18 n=2 cl -0.0897 0.0897
- 2.0 18 n=2 br -0.1422 0.1422
- 2.0 18 n=2 i -0.1554 0.1554
- 2.0 18 n=2 si -0.4367 0.4367
- 2.0 18 np np 0.0000 0.0000
- 2.0 18 np n4 0.0883 0.1617
- 2.0 18 np nz 0.1186 -0.1186
- 2.0 18 np o -0.0432 0.0432
- 2.0 18 np oh -0.1421 0.1421
- 2.0 18 np oz -0.0432 0.0432
- 2.0 18 np op 0.1684 -0.1684
- 2.0 18 np o' 0.1684 -0.1684
- 2.0 18 np o- 0.1684 -0.1684
- 2.0 18 np s -0.1755 0.1755
- 2.0 18 np sh -0.2214 0.2214
- 2.0 18 np sp -0.1346 0.1346
- 2.0 18 np s' -0.1346 0.1346
- 2.0 18 np p -0.3359 0.3359
- 2.0 18 np h -0.3278 0.3278
- 2.0 18 np f 0.0731 -0.0731
- 2.0 18 np cl -0.0897 0.0897
- 2.0 18 np br -0.1422 0.1422
- 2.0 18 np i -0.1554 0.1554
- 2.0 18 np si -0.4367 0.4367
- 2.0 18 n4 n4 0.2500 0.2500
- 2.0 18 n4 nz 0.2842 -0.0342
- 2.0 18 n4 o 0.1245 0.1255
- 2.0 18 n4 oh 0.0242 0.2258
- 2.0 18 n4 oz 0.1245 0.1255
- 2.0 18 n4 op 0.3418 -0.0918
- 2.0 18 n4 o' 0.3418 -0.0918
- 2.0 18 n4 s -0.0257 0.2757
- 2.0 18 n4 sh -0.0723 0.3223
- 2.0 18 n4 sp 0.0159 0.2341
- 2.0 18 n4 s' 0.0159 0.2341
- 2.0 18 n4 p -0.1994 0.4494
- 2.0 18 n4 h -0.1978 0.4478
- 2.0 18 n4 f 0.2438 0.0062
- 2.0 18 n4 cl 0.0642 0.1858
- 2.0 18 n4 br 0.0048 0.2452
- 2.0 18 n4 i -0.0114 0.2614
- 2.0 18 n4 si -0.3083 0.5583
- 1.3 4 nz nz 0.0 0.0
- 2.0 18 nz o -0.1523 0.1523
- 2.0 18 nz oh -0.2490 0.2490
- 2.0 18 nz oz -0.1523 0.1523
- 2.0 18 nz op 0.0585 -0.0585
- 2.0 18 nz o' 0.0585 -0.0585
- 2.0 18 nz s -0.3010 0.3010
- 2.0 18 nz sh -0.3457 0.3457
- 2.0 18 nz sp -0.2612 0.2612
- 2.0 18 nz s' -0.2612 0.2612
- 2.0 18 nz p -0.4691 0.4691
- 2.0 18 nz h -0.4688 0.4688
- 2.0 18 nz f -0.0367 0.0367
- 2.0 18 nz cl -0.2141 0.2141
- 2.0 18 nz br -0.2727 0.2727
- 2.0 18 nz i -0.2889 0.2889
- 2.0 18 nz si -0.5738 0.5738
- 1.3 4 o o 0.0 0.0
- 2.0 18 o oh -0.0921 0.0921
- 2.0 18 o oz 0.0000 0.0000
- 2.0 18 o op 0.1962 -0.1962
- 2.0 18 o s -0.1143 0.1143
- 2.0 18 o sh -0.1565 0.1565
- 2.0 18 o sp -0.0766 0.0766
- 2.0 18 o s' -0.0766 0.0766
- 1.0 1 o p -0.3500 0.3500
- 2.0 18 o h -0.2432 0.2432
- 2.0 18 o f 0.1077 -0.1077
- 2.0 18 o cl -0.0367 0.0367
- 2.0 18 o br -0.0818 0.0818
- 2.0 18 o i -0.0924 0.0924
- 1.0 1 o si -0.1500 0.1500
- 2.0 18 oh oh 0.0000 0.0000
- 2.0 18 oh oz 0.0921 -0.0921
- 2.0 18 oh op 0.2853 -0.2853
- 2.0 18 oh s -0.0063 0.0063
- 2.0 18 oh sh -0.0485 0.0485
- 2.0 18 oh sp 0.0313 -0.0313
- 2.0 18 oh s' 0.0313 -0.0313
- 1.0 1 oh p -0.1500 0.1500
- 2.0 18 oh h -0.1190 0.1190
- 2.0 18 oh f 0.1983 -0.1983
- 2.0 18 oh cl 0.0686 -0.0686
- 2.0 18 oh br 0.0295 -0.0295
- 2.0 18 oh i 0.0216 -0.0216
- 2.0 18 oh si -0.2188 0.2188
- 2.0 18 oz oz 0.0000 0.0000
- 2.0 18 oz op 0.1962 -0.1962
- 2.0 18 oz s -0.1143 0.1143
- 2.0 18 oz sh -0.1565 0.1565
- 2.0 18 oz sp -0.0766 0.0766
- 2.0 18 oz s' -0.0766 0.0766
- 2.0 18 oz p -0.2548 0.2548
- 2.0 18 oz h -0.2432 0.2432
- 2.0 18 oz f 0.1077 -0.1077
- 2.0 18 oz cl -0.0367 0.0367
- 2.0 18 oz br -0.0818 0.0818
- 2.0 18 oz i -0.0924 0.0924
- 2.0 18 oz si -0.3425 0.3425
- 2.0 18 op op 0.0000 0.0000
- 2.0 18 op s -0.3386 0.3386
- 2.0 18 op sh -0.3791 0.3791
- 2.0 18 op sp -0.3024 0.3024
- 2.0 18 op s' -0.3024 0.3024
- 2.0 18 op p -0.4933 0.4933
- 2.0 18 op h -0.4943 0.4943
- 2.0 18 op f -0.0888 0.0888
- 2.0 18 op cl -0.2585 0.2585
- 2.0 18 op br -0.3140 0.3140
- 2.0 18 op i -0.3297 0.3297
- 2.0 18 op si -0.5883 0.5883
- 2.0 18 o' o' 0.0000 0.0000
- 2.0 18 o' s -0.3386 0.3386
- 2.0 18 o' sh -0.3791 0.3791
- 2.0 18 o' sp -0.3024 0.3024
- 2.0 18 o' s' -0.3024 0.3024
- 1.0 1 o' p -0.8500 0.3500
- 2.0 18 o' h -0.4943 0.4943
- 2.0 18 o' f -0.0888 0.0888
- 2.0 18 o' cl -0.2585 0.2585
- 2.0 18 o' br -0.3140 0.3140
- 2.0 18 o' i -0.3297 0.3297
- 2.0 18 o' si -0.5883 0.5883
- 1.0 1 s s 0.0000 0.0000
- 2.0 18 s sh -0.0509 0.0509
- 2.0 18 s sp 0.0455 -0.0455
- 2.0 18 s s' 0.0455 -0.0455
- 2.0 18 s p -0.1600 0.1600
- 2.0 18 s h -0.1392 0.1392
- 2.0 18 s f 0.2380 -0.2380
- 2.0 18 s cl 0.0898 -0.0898
- 2.0 18 s br 0.0437 -0.0437
- 2.0 18 s i 0.0345 -0.0345
- 2.0 18 s si -0.2634 0.2634
- 2.0 18 sh sh 0.0000 0.0000
- 2.0 18 sh sp 0.0964 -0.0964
- 2.0 18 sh s' 0.0964 -0.0964
- 2.0 18 sh p -0.1032 0.1032
- 2.0 18 sh h -0.0787 0.0787
- 2.0 18 sh f 0.2794 -0.2794
- 2.0 18 sh cl 0.1392 -0.1392
- 2.0 18 sh br 0.0966 -0.0966
- 2.0 18 sh i 0.0889 -0.0889
- 2.0 18 sh si -0.2032 0.2032
- 2.0 18 sp sp 0.0000 0.0000
- 2.0 18 sp s' 0.0000 0.0000
- 2.0 18 sp p -0.2106 0.2106
- 2.0 18 sp h -0.1932 0.1932
- 2.0 18 sp f 0.2011 -0.2011
- 2.0 18 sp cl 0.0457 -0.0457
- 2.0 18 sp br -0.0034 0.0034
- 2.0 18 sp i -0.0140 0.0140
- 2.0 18 sp si -0.3172 0.3172
- 2.0 18 s' s' 0.0000 0.0000
- 2.0 18 s' p -0.2106 0.2106
- 2.0 18 s' h -0.1932 0.1932
- 2.0 18 s' f 0.2011 -0.2011
- 2.0 18 s' cl 0.0457 -0.0457
- 2.0 18 s' br -0.0034 0.0034
- 2.0 18 s' i -0.0140 0.0140
- 2.0 18 s' si -0.3172 0.3172
- 2.0 18 p p 0.0000 0.0000
- 2.0 18 p h 0.0356 -0.0356
- 2.0 18 p f 0.3869 -0.3869
- 2.0 18 p cl 0.2544 -0.2544
- 2.0 18 p br 0.2156 -0.2156
- 2.0 18 p i 0.2110 -0.2110
- 2.0 18 p si -0.1069 0.1069
- 1.3 4 h h 0.0 0.0
- 2.0 18 h f 0.3823 -0.3823
- 2.0 18 h cl 0.2404 -0.2404
- 2.0 18 h br 0.1978 -0.1978
- 2.0 18 h i 0.1923 -0.1923
- 1.0 1 h si 0.0200 -0.0200
- 1.3 4 f f 0.0 0.0
- 2.0 18 f cl -0.1589 0.1589
- 2.0 18 f br -0.2099 0.2099
- 2.0 18 f i -0.2234 0.2234
- 2.0 18 f si -0.4789 0.4789
- 1.3 4 cl cl 0.0 0.0
- 2.0 18 cl br -0.0507 0.0507
- 2.0 18 cl i -0.0623 0.0623
- 2.0 18 cl si -0.3598 0.3598
- 1.3 4 br br 0.0 0.0
- 2.0 18 br i -0.0110 0.0110
- 2.0 18 br si -0.3272 0.3272
- 1.3 4 i i 0.0 0.0
- 2.0 18 i si -0.3263 0.3263
- 2.0 18 si si 0.0000 0.0000
- 3.2 34 oy py -1.0000 1.0000
- 3.2 34 oy vy -1.0000 1.0000
- 3.2 35 oy ti4c -1.0000 1.0000
- 3.2 35 oy ca2c -1.0000 1.0000
- 3.2 36 oy cly- -1.0000 1.0000
- 3.2 36 oy so4y -1.0000 1.0000
- 3.2 36 oy nh4+ -1.0000 1.0000
- 3.2 35 oy sr2c -1.0000 1.0000
- 3.2 34 oy ayt -1.0000 1.0000
- 3.2 24 oy sy -1.0000 1.0000
- 3.1 23 oz sz -0.6000 0.6000
- 3.2 24 oy ay -1.0000 1.0000
- 3.1 23 oz az -0.6000 0.6000
- 3.1 23 oz pz -0.6000 0.6000
- 3.1 23 oz ga -0.6000 0.6000
- 3.1 23 oz ge -0.6000 0.6000
- 3.1 23 oz tioc -0.6000 0.6000
- 3.1 23 oz titd -0.6000 0.6000
- 3.1 23 oz li+ -0.6000 0.6000
- 3.2 24 oy nac+ -1.0000 1.0000
- 3.1 23 oz na+ -0.6000 0.6000
- 3.1 23 oz k+ -0.6000 0.6000
- 3.1 23 oz rb+ -0.6000 0.6000
- 3.1 23 oz cs+ -0.6000 0.6000
- 3.2 24 oy mg2c -1.0000 1.0000
- 3.3 25 oy mn4c -1.0000 1.0000
- 3.3 25 oy mn3c -1.0000 1.0000
- 3.3 25 oy co2c -1.0000 1.0000
- 3.3 25 oy ni2c -1.0000 1.0000
- 3.3 25 oy lic+ -1.0000 1.0000
- 3.1 23 oz mg2+ -0.6000 0.6000
- 3.1 23 oz ca2+ -0.6000 0.6000
- 3.1 23 oz ba2+ -0.6000 0.6000
- 3.1 23 oz cu2+ -0.6000 0.6000
- 3.2 24 oy fe2c -1.0000 1.0000
- 3.1 26 oz f- -0.6000 0.6000
- 3.1 23 oz cl- -0.6000 0.6000
- 3.1 23 oz br- -0.6000 0.6000
- 3.1 23 oz i- -0.6000 0.6000
- 3.1 23 oz so4 -0.6000 0.6000
- 3.2 24 oy hocl -1.0000 1.0000
- 3.2 27 oy pd2+ -1.0000 1.0000
-
-#reference 1
-CVFF forcefield file in new format, converted from original format
-file shipped with Discover 2.6.0 / InsightII 1.1.0 / Insight 2.6
-September 1990
-@Author Biosym Technologies, Inc.
-@Date 13-December-90
-
-#reference 2
-Lone pair lp had incorrect mass of 0.001097.
-Bond increment for n2 cp had the wrong sign.
-@Author Jon Hurley
-@Date 13-December-90
-
-#reference 3
-Adding bond increments for ct, nt bonded to reasonable atoms.
-Adding bond increments for c5-o in furan
-Adding bond increments for c5-s in thiofuran
-In all cases using MOPAC charges as a guide, coupled with preexisting
-bond increments in CVFF which leave little flexibility.
-@Author Paul Saxe
-@Date 13-December-90
-
-#reference 4
-Parameters derived from diatomic bond length and stretching data from
-Gerhard Herzberg, "Spectra of Diatomic Molecules", New York, van
-Nostrand Reinholt Co, 1950 and from CRC Handbook of Chemistry and
-Physics, 54th Edition, 1973-1974.
-@Author Paul Saxe
-@Date 28-February-91
-
-#reference 5
-Angle parameters for azo groups from Don Mackay/Dave Haney at Biosym.
-The angle parameter force constants are only approximate. Note that
-CVFF has zero torsion parameters defined for these interactions, since
-they are linear. The zero forces the torsion to be skipped, which is
-needed since linear torsions are not well defined.
-@Author Paul Saxe
-@Date 28-February-91
-
-#reference 6
-Parameters for thiophene type sulfur derived by Kit Lau, Biosym.
-These parameters replace those in reference 3, which used c5 and s as
-the atoms types.
-@Author Kit Lau
-@Date 28-February-91
-
-#reference 7
-Parameters for thioketone type sulfur derived by Kit Lau, Biosym,
-partly derived from parameters given in S. Dasgupta and W. A. Goddard
-III, J. Chem. Phys. 90, 7207 (1989).
-@Author Kit Lau
-@Date 28-February-91
-
-#reference 8
-Changing parameters so that O in aromatic rings, e.g. furan, is "op"
-rather than "o". The parameters are not yet complete in this version
-and must be worked on in the future.
-@Author Paul Saxe
-@Date 28-February-91
-
-#reference 9
-Argon nonbond parameters from
-D. Brown and J.H.R. Clarke, "A comparison of constant energy, constant
-temperature and constant pressure ensembles in molecular dynamics
-simulations of atomic liquids", Molecular Physics, 51, 1243 (1984).
-@Author Paul Saxe
-@Date 28-February-91
-
-#reference 10
-Adding two bond increments: c5-n in analogy to cp-n, and c'-op the
-same as c'-o so that the charges can be assigned as the were in the
-past before some "o"'s became "op"'s. These increments are approximate.
-@Author Paul Saxe
-@Date 12-March-91
-
-#reference 11
-Adding zero increments for c' - c5 or cs bonds.
-@Author Paul Saxe
-@Date 19-March-91
-
-#reference 12
-Adding automatic parameters designed to set isocaynate (*-N=C=O) torsion to
-zero because it is linear.
-@Author Paul Saxe
-@Date 17-July-91
-
-#reference 13
-Changing the form of the out-of-plane automatic parameters to reflect
-the documentation.
-@Author Jon Hurley
-@Date 15-Oct-91
-
-#reference 14
-Adding in three new atom types: pz, oz and sz for catalysis to server
-as stubs for user modification. Currently there are simply parameters
-for silicate, copied directly from previous si and o parameters.
-@Author Paul Saxe
-@Date 07-Nov-91
-
-#reference 15
-Adding a torsion parametr, cp cp o c = 1.8 so that the rotation barrier
-around bond cp-o in anisole matches the experimental value ~3.0kcal/mole
-and the equilibrium geometry of anisole has torsion angle cp-cp-o-c =0
-@Author Shenghua Shi
-@Date 28-Feb-92
-
-#reference 16
-Adding a new bond increments: cp-o in analogy to cp-oh, but smaller (from cff91)
-@Author Shenghua Shi
-@Date 3-March-92
-
-#reference 17
-Changing torsion parameter, cp cp c cp, from 0, 0, 0, to 0.675, 4, 0,
-to fit the ab initio results (from polymer).
-@Author Shenghua Shi
-@Date 16-March-92
-
-#reference 18
-Automatic parameter assignment included
-@Author Shenghua Shi
-@Date 18-August-92
-
-#reference 19
-For conjugated systems
-@Author Shenghua Shi
-@Date 18-August-92
-
-#reference 20
-Atom type for Calcium ion - Ca++ has been changed to ca+
-@Author Shenghua Shi
-@Date 31-August-92
-
-#reference 21
-Atom type c" has been changed to c*
-@Author Shenghua Shi
-@Date 19-October-92
-
-#reference 22
-Atom type no for nitros has been added
-@Author Tom Thacher
-@Date 19-October-93
-
-#reference 23
-The following atom types have been added
-sz,oz,az,pz,ga,ge,tioc,titd,li+,na+,k+,rb+,cs+,
-mg2+,ca2+,ba2+,cu2+,cl-,br-,i-,and so4
-@Author Behnam Vessal
-@Date 26-August-94
-
-#reference 24
-The following atom types have been added
-sy,oy,ay,nac+,mg2c,fe2c, and hocl
-@Author Behnam Vessal
-@Date 14-November-94
-
-#reference 25
-The following atom types have been added
-mn4c,mn3c,co2c,ni2c, and lic+
-@Author Behnam Vessal
-@Date 14-November-94
-
-#reference 26
-The following atom types have been added
-f-
-@Author Behnam Vessal
-@Date 3-March-95
-
-#reference 27
-The following atom types have been added
-pd2+
-@Author Behnam Vessal
-@Date 7-March-95
-
-#reference 33
-The following atom types have been added
-beoh
-@Author Behnam Vessal
-@Date 24-March-95
-
-#reference 34
-The following atom types have been added
-py,vy,ayt
-@Author Behnam Vessal
-@Date 9-May-95
-
-#reference 35
-The following atom types have been added
-ti4c,ca2c,sr2c
-@Author Behnam Vessal
-@Date 12-May-95
-
-#reference 36
-The following atom types have been added
-so4y,nh4+,cly-
-@Author Behnam Vessal
-@Date 18-May-95
-
-#end
diff --git a/tools/msi2lmp/biosym_frc_files/oplsaa.frc b/tools/msi2lmp/biosym_frc_files/oplsaa.frc
deleted file mode 100644
index e388bc3489e387a65a287b4194111cccd6d584ea..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/biosym_frc_files/oplsaa.frc
+++ /dev/null
@@ -1,236 +0,0 @@
-!BIOSYM forcefield 1
-
-! This is a modified version of msi2lmp for use specifically wtih the
-! OPLS force field. No out-of-plane or cross-terms are included.
-! Atom types from SPC water and CLAYFF are also included.
-
-
-#atom_types cvff
-
-> Masses from CRC 1973/74 pages B-250.
-
-!Ver Ref Type Mass Element Connections Comment
-!---- --- ---- ---------- ------- -----------------------------------------
- 1.0 1 HC 1.007970 H 1 H, RH, alkanes
- 1.0 1 HO 1.007970 H 1 H(O), ROH
- 1.0 1 HS 1.007970 H 1 H(S), RSH
- 1.0 1 HM 1.007970 H 1 H(C), CH3OH
- 1.0 1 CT 12.011150 C 4 Aliphatic C
- 1.0 1 OH 15.999400 O 2 O, ROH
- 1.0 1 SH 32.064000 S 2 S, RSH
- 1.0 1 S 32.064000 S 2 S, RSR
- 1.0 1 CG 12.011150 C 1 Graphite C
- 1.0 1 CL 35.453000 Cl 1 Cl, RCl
- X.X X CC 12.011150 C 3 Carbonate ion C, AMBER
- X.X X OC 15.035060 O 1 Carbonate ion O, AMBER
-
-
-#equivalence cvff
-
-> Equivalence table for any variant of cvff
-
-! Equivalences
-! -----------------------------------------
-!Ver Ref Type NonB Bond Angle Torsion OOP
-!---- --- ---- ---- ---- ----- ------- ----
- 1.0 1 h h h h h h
-
-
-
-#quadratic_bond cvff
-
-> E = K2 * (R - R0)^2
-
-!Ver Ref I J R0 K2
-!---- --- ---- ---- ------- --------
- 2.3 23 CT CT 1.529 268.0
- 2.3 23 CT HC 1.09 340.0
- 2.3 23 CT OH 1.410 320.0
- 2.3 23 CT SH 1.810 222.0
- 1.0 1 HO OH 0.96 553.0
- 1.0 1 HS SH 1.336 274.0
- 1.0 1 CT S 1.810 222.0
- 1.0 1 CT CL 1.781 245.0
- X.X X CC OC 1.21 648.0
-
-
-
-#quadratic_angle cvff
-
-> E = K2 * (Theta - Theta0)^2
-
-!Ver Ref I J K Theta0 K2
-!---- --- ---- ---- ---- -------- -------
- 2.3 23 CT CT CT 112.7 58.35
- 2.3 23 CT CT HC 110.7 37.50
- 2.3 23 CT CT OH 109.5 50.00
- 2.3 23 HC CT HC 107.8 33.00
- 2.3 23 CT OH HO 108.5 55.00
- 2.3 23 HC CT OH 109.5 35.00
- 1.0 1 CT CT SH 108.6 50.00
- 1.0 1 CT SH HS 96.0 44.00
- 1.0 1 HC CT SH 109.5 35.00
- 1.0 1 CT CT S 114.7 50.00
- 1.0 1 CT S CT 98.9 62.00
- 1.0 1 HC CT S 109.5 35.00
- 1.0 1 CT CT CL 109.8 69.0
- 1.0 1 HC CT CL 107.6 51.0
- X.X X OC CC OC 127.0 79.1
-
-
-#bond-bond cvff
-
-> E = K(b,b') * (R - R0) * (R' - R0')
-
-!Ver Ref I J K K(b,b')
-!---- --- ---- ---- ---- -------
- 1.0 1 c o c' 0.0000
-
-#bond-angle cvff
-
-> E = K * (R - R0) * (Theta - Theta0)
-
-!Ver Ref I J K K(b,theta) K(b',theta)
-!---- --- ---- ---- ---- ---------- -----------
- 1.0 1 c o c' 57.0000 57.0000
-
-#torsion_1 opls
-
-> E = 0.5*K1*[1 + cos(Phi)] + 0.5*K2*[1 + cos(2*Phi)] + 0.5*K3*[1 + cos(3*Phi)] + 0.5*K4*[1 + cos(4*Phi)]
-
-!Ver Ref I J K L K1 K2 K3 K4
-!---- --- ---- ---- ---- ---- ------- ------ ------ -----
- X.X XX HC CT CT HC 0.0 0.0 0.318 0.0
- X.X XX HC CT CT CT 0.0 0.0 0.366 0.0
- X.X XX HC CT OH HO 0.0 0.0 0.450 0.0
- X.X XX CT CT OH HO -0.356 -0.174 0.492 0.0
- X.X XX HC CT CT OH 0.0 0.0 0.468 0.0
- X.X XX CT CT CT OH 1.711 -0.500 0.663 0.0
- X.X XX HC CT SH HS 0.0 0.0 0.451 0.0
- X.X XX CT CT SH HS -0.759 -0.282 0.603 0.0
- X.X XX HC CT CT SH 0.0 0.0 0.452 0.0
- X.X XX CT CT CT SH 1.876 0.0 0.0 0.0
- X.X XX HC CT CT S 0.0 0.0 0.452 0.0
- X.X XX CT CT S CT 0.925 -0.576 0.677 0.0
- X.X XX HC CT S CT 0.0 0.0 0.647 0.0
- X.X XX S CT CT CL 0.0 0.0 0.452 0.0
- X.X XX CL CT CT CL 0.250 -0.250 0.0 0.0
- X.X XX HC CT CT CL 0.0 0.0 0.400 0.0
-
-
-#angle-angle-torsion_1 cvff
-
-> E = K * (Theta - Theta0) * (Theta' - Theta0') * cos(Phi)
-!Ver Ref I J K L K(Ang,Ang,Tor)
-!---- --- ---- ---- ---- ---- --------------
- 1.0 1 * c c * -10.5000
-
-#out_of_plane cvff
-
-> E = Kchi * [ 1 + cos(n*Chi - Chi0) ]
-
-!Ver Ref I J K L Kchi n Chi0
-!---- --- ---- ---- ---- ---- ------- ------ -------
- 2.3 0 hn n c c' 10.0 2 180.0
- X.X X OC CC OC OC 1.1 2 180.0
-
-
-#out_of_plane-out_of_plane cvff
-
-> E = Koo * Chi * Chi'
-
-!Ver Ref I J K L Koo
-!---- --- ---- ---- ---- ---- -------
- 1.0 1 c c' n o' 0.0100
-
-#angle-angle cvff
-
-> E = K * (Theta - Theta0) * (Theta' - Theta0')
-
-! J' I' K'
-!Ver Ref I J K K
-!---- --- ---- ---- ---- ---- -------
- 1.0 1 c c c c -7.9000
-
-
-
-#morse_bond cvff_auto
-
-> E = D * (1 - exp(-ALPHA*(R - R0)))^2
-
-!Ver Ref I J R0 D ALPHA
-!---- --- ---- ---- ------- -------- -------
- 2.0 18 c3m_ c3m_ 1.5100 88.0000 1.9150
-
-#quadratic_bond cvff_auto
-
-> E = K2 * (R - R0)^2
-
-!Ver Ref I J R0 K2
-!---- --- ---- ---- ------- --------
- 2.0 18 c3m_ c3m_ 1.5100 322.7158
-
-
-#quadratic_angle cvff_auto
-
-> E = K2 * (Theta - Theta0)^2
-
-!Ver Ref I J K Theta0 K2
-!---- --- ---- ---- ---- -------- -------
- 2.0 18 c3m_ c3m_ c3m_ 60.0000 46.0000
-
-
-
-
-#torsion_1 cvff_auto
-
-> E = Kphi * [ 1 + cos(n*Phi - Phi0) ]
-
-!Ver Ref I J K L Kphi n Phi0
-!---- --- ---- ---- ---- ---- ------- ------ -------
- 2.0 18 * c_ n3n_ * 0.0500 3 0.
-
-
-
-
-#out_of_plane cvff_auto
-
-> E = Kchi * [ 1 + cos(n*Chi - Chi0) ]
-
-!Ver Ref I J K L Kchi n Chi0
-!---- --- ---- ---- ---- ---- ------- ------ -------
- 2.0 18 * c'_ * * 10.0000 2 180.0000
-
-
-#nonbond(12-6) cvff
-
-@type A-B
-@combination geometric
-
-> E = Aij/r^12 - Bij/r^6
-> where Aij = sqrt( Ai * Aj )
-> Bij = sqrt( Bi * Bj )
-
-!Ver Ref I A B
-!---- --- ---- ----------- -----------
- 1.0 1 HC 7152.557 29.297
- 1.0 1 HO 0.0 0.0
- 1.0 1 HS 0.0 0.0
- 1.8 14 HM 7152.557 29.297
- 1.0 1 CT 892114.214 485.302
- 1.0 1 OH 578580.831 627.244
- 2.3 25 SH 4006270.2 2001.567
- 2.3 25 S 4006270.2 2001.567
- 1.0 1 CG 531140.879 343.824
- 1.0 1 CL 2863704.82 1853.765299
- X.X X CC 819971.66216 531.10286
- XX X OC 379876.39852 564.88598
-
-
-
-#bond_increments cvff
-
-!Ver Ref I J DeltaIJ DeltaJI
-!---- --- ---- ---- ------- -------
- 2.3 23 no o- 0.1684 -0.1684
-
diff --git a/tools/msi2lmp/biosym_frc_files/pcff.frc b/tools/msi2lmp/biosym_frc_files/pcff.frc
deleted file mode 100644
index 6ef294eb1881d874c821f755b161b315aac79b6e..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/biosym_frc_files/pcff.frc
+++ /dev/null
@@ -1,5581 +0,0 @@
-!BIOSYM forcefield 1
-
-#version pcff.frc 1.0 1-July-91
-#version pcff.frc 2.0 1-March-92
-#version pcff.frc 2.1 1-October-93
-#version pcff.frc 2.2 1-November-94
-#version pcff.frc 3.0 1-March-95
-#version pcff.frc 3.1 1-April-96
-
-#define cff91
-
-
-!Ver Ref Function Label
-!--- --- ------------------------------ ------
- 1.0 1 atom_types cff91
- 1.0 1 equivalence cff91
- 2.0 1 auto_equivalence cff91_auto
- 2.0 1 bond_increments cff91_auto
- 2.0 1 quadratic_bond cff91_auto
- 1.0 1 quartic_bond cff91
- 2.0 1 quadratic_angle cff91_auto
- 1.0 1 quartic_angle cff91
- 2.0 1 torsion_1 cff91_auto
- 1.0 1 torsion_3 cff91
- 2.0 2 wilson_out_of_plane cff91 cff91_auto
- 2.0 1 nonbond(9-6) cff91
- 1.0 1 bond-bond cff91
- 1.0 1 bond-bond_1_3 cff91
- 1.0 1 bond-angle cff91
- 1.0 1 angle-angle cff91
- 1.0 1 end_bond-torsion_3 cff91
- 1.0 1 middle_bond-torsion_3 cff91
- 1.0 1 angle-torsion_3 cff91
- 1.0 1 angle-angle-torsion_1 cff91
- 1.0 1 torsion-torsion_1 cff91
-
-
-#atom_types cff91
-
-> Atom type definitions for any variant of cff91
-> Masses from CRC 1973/74 pages B-250.
-
-!Ver Ref Type Mass Element connection Comment
-!--- --- ----- ---------- ------- ---------- ---------------------------
- 2.1 11 Ag 107.86800 Ag 0 Silver metal
- 2.1 11 Al 26.98200 Al 0 Aluminium metal
- 2.1 11 Au 196.96700 Au 0 Gold metal
- 1.0 1 Br 79.90900 Br 1 bromine ion
- 1.0 1 Cl 35.45300 Cl 1 chlorine ion
- 2.1 11 Cr 51.99600 Cr 0 Chromium metal
- 2.1 11 Cu 63.54600 Cu 0 Copper metal
- 2.1 11 Fe 55.84700 Fe 0 Iron metal
- 2.1 11 K 39.10200 K 0 Potassium metal
- 2.1 11 Li 6.94000 Li 0 Lithium metal
- 2.1 11 Mo 95.94000 Mo 0 Molybdenum metal
- 2.1 11 Na 22.99000 Na 0 Sodium metal
- 2.1 11 Ni 58.71000 Ni 0 Nickel metal
- 2.1 11 Pb 207.20000 Pb 0 Lead metal
- 2.1 11 Pd 106.40000 Pd 0 Palladium metal
- 2.1 11 Pt 195.09000 Pt 0 Platinum metal
- 2.1 11 Sn 118.69000 Sn 0 Tin metal
- 2.1 11 W 183.85000 W 0 Tungsten metal
- 2.1 8 ar 39.94400 Ar 0 Argon
- 3.0 10 az 26.98200 Al 4 aluminium atom in zeolites
- 1.0 1 br 79.90900 Br 1 bromine atom
- 1.0 1 c 12.01115 C 4 generic SP3 carbon
- 1.0 1 c+ 12.01115 C 3 C in guanidinium group
- 1.0 1 c- 12.01115 C 3 C in charged carboxylate
- 1.0 1 c1 12.01115 C 4 sp3 carbon with 1 H 3 heavies
- 1.0 1 c2 12.01115 C 4 sp3 carbon with 2 H's, 2 Heavy's
- 1.0 1 c3 12.01115 C 4 sp3 carbon with 3 hHs 1 heavy
- 1.0 1 c3h 12.01115 C 4 sp3 carbon in 3-membered ring with hydrogens
- 1.0 1 c3m 12.01115 C 4 sp3 carbon in 3-membered ring
- 1.0 1 c4h 12.01115 C 4 sp3 carbon in 4-membered ring with hydrogens
- 1.0 1 c4m 12.01115 C 4 sp3 carbon in 4-membered ring
- 1.0 1 c5 12.01115 C 3 sp2 aromatic carbon in 5-membered ring
- 1.0 1 c= 12.01115 C 3 non aromatic end doubly bonded carbon
- 1.0 1 c=1 12.01115 C 3 non aromatic, next to end doubly bonded carbon
- 1.0 1 c=2 12.01115 C 3 non aromatic doubly bonded carbon
- 2.1 8 c_0 12.01115 C 3 carbonyl carbon of aldehydes, ketones
- 2.1 8 c_1 12.01115 C 3 carbonyl carbon of acid, ester, amide
- 2.1 8 c_2 12.01100 C 3 carbonyl carbon of carbamate, urea
- 1.0 1 c_a 12.01115 C 4 general amino acid alpha carbon (sp3)
- 1.0 1 ca+ 40.08000 Ca 1 calcium ion
- 1.0 1 cg 12.01115 C 4 sp3 alpha carbon in glycine
- 1.0 1 ci 12.01115 C 3 sp2 aromatic carbon in charged imidazole ring (His+)
- 1.0 1 cl 35.45300 Cl 1 chlorine atom
- 1.0 1 co 12.01115 C 4 sp3 carbon in acetals
- 1.0 1 coh 12.01115 C 4 sp3 carbon in acetals with hydrogen
- 1.0 1 cp 12.01115 C 3 sp2 aromatic carbon
- 1.0 1 cr 12.01115 C 3 C in neutral arginine
- 1.0 1 cs 12.01115 C 3 sp2 aromatic carbon in 5 membered ring next to S
- 1.0 1 ct 12.01115 C 2 sp carbon involved in a triple bond
- 2.0 5 cz 12.01100 C 3 carbonyl carbon of carbonate
- 1.0 1 dw 2.01400 D 1 deuterium in heivy water
- 2.1 8 f 18.99840 F 1 fluorine atom
- 1.0 1 h 1.00797 H 1 generic hydrogen bound to C, Si,or H
- 1.0 1 h* 1.00797 H 1 hydrogen bonded to nitrogen, Oxygen
- 1.0 1 h+ 1.00797 H 1 charged hydrogen in cations
- 3.0 10 hb 1.00782 H 1 hydrogen atom in bridging hydroxyl group
- 1.0 1 hc 1.00797 H 1 hydrogen bonded to carbon
- 2.1 8 he 4.00300 He 0 Helium
- 1.0 1 hi 1.00797 H 1 Hydrogen in charged imidazole ring
- 1.0 1 hn 1.00797 H 1 hydrogen bonded to nitrogen
- 2.1 8 hn2 1.00800 H 1 amino hydrogen
- 1.0 1 ho 1.00797 H 1 hydrogen bonded to oxygen
- 2.1 8 ho2 1.00800 H 1 hydroxyl hydrogen
- 3.0 10 hoa 1.00782 H 1 hydrogen atom in terminal hydroxyl group on aluminium
- 3.0 10 hos 1.00782 H 1 hydrogen atom in terminal hydroxyl group on silicon
- 1.0 1 hp 1.00797 H 1 hydrogen bonded to phosphorus
- 1.0 1 hs 1.00797 H 1 hydrogen bonded to sulfur
- 2.2 9 hsi 1.00800 H 1 silane hydrogen
- 1.0 1 hw 1.00797 H 1 hydrogen in water
- 1.0 1 i 126.90440 I 1 iodine atom
- 2.1 8 kr 83.80000 Kr 0 Krypton
- 1.0 1 n 14.00670 N 3 generic sp2 nitrogen (in amids))
- 1.0 1 n+ 14.00670 N 4 sp3 nitrogen in protonated amines
- 1.0 1 n1 14.00670 N 3 sp2 nitrogen in charged arginine
- 1.0 1 n2 14.00670 N 3 sp2 nitrogen (NH2) in guanidinium group (HN=C(NH2)2)
- 1.0 1 n3m 14.00670 N 3 sp3 nitrogen in 3- membered ring
- 1.0 1 n3n 14.00670 N 3 sp2 nitrogen in 3- membered ring
- 1.0 1 n4 14.00670 N 4 sp3 nitrogen in protonated amines
- 1.0 1 n4m 14.00670 N 3 sp3 nitrogen in 4- membered ring
- 1.0 1 n4n 14.00670 N 3 sp2 nitrogen in 4- membered ring
- 1.0 1 n= 14.00670 N 2 non aromatic end doubly bonded nitrogen
- 1.0 1 n=1 14.00670 N 2 non aromatic, next to end doubly bonded carbon
- 1.0 1 n=2 14.00670 N 2 non aromatic doubly bonded nitrogen
- 1.0 1 n_2 14.01000 N 3 nitrogen of urethane
- 1.0 1 na 14.00670 N 3 sp3 nitrogen in amines
- 1.0 1 nb 14.00670 N 3 sp2 nitrogen in aromatic amines
- 2.1 8 ne 20.18300 Ne 0 Neon
- 1.0 1 nh 14.00670 N 3 sp2 nitrogen in 5 or 6 membered ring
- 1.0 1 nh+ 14.00670 N 3 protonated nitrogen in 6 membered ring
- 1.0 1 nho 14.00670 N 3 sp2 nitrogen in 6 membered ring next to a carbonyl
- 1.0 1 ni 14.00670 N 3 nitrogen in charged imidazole ring
- 1.0 1 nn 14.00670 N 3 sp2 nitrogen in aromatic amines
- 1.0 1 np 14.00670 N 2 sp2 nitrogen in 5- or 6- membered ring
- 1.0 1 npc 14.00670 N 3 sp2 nitrogen in 5- or 6- membered ring and with a heavy atom
- 1.0 1 nr 14.00670 N 3 sp2 nitrogen (NH2) in guanidinium group (HN=C(NH2)2)
- 1.0 1 nt 14.00670 N 1 sp nitrogen involved in a triple bond
- 1.0 1 nz 14.00670 N 1 sp3 nitrogen bonded to two atoms
- 1.0 1 o 15.99940 O 2 generic SP3 oxygen
- 1.0 1 o* 15.99940 O 2 oxygen in water
- 1.0 1 o- 15.99940 O 1 partial double oxygen
- 1.0 1 o3e 15.99940 O 2 sp3 oxygen in three membered ring
- 1.0 1 o4e 15.99940 O 2 sp3 oxygen in four membered ring
- 2.1 8 o= 15.99940 O 1 oxygen double bonded to O, C, S, N, P
- 2.1 8 o_1 15.99940 O 1 oxygen in carbonyl group
- 2.1 8 o_2 15.99940 O 2 ester oxygen
- 3.0 10 oah 15.99491 O 2 oxygen atom in terminal hydroxyl group on aluminium
- 3.0 10 oas 15.99491 O 2 oxygen atom between aluminium and silicon
- 3.0 10 ob 15.99491 O 3 oxygen atom in bridging hydroxyl group
- 1.0 1 oc 15.99940 O 2 sp3 oxygen in ether or acetals
- 1.0 1 oe 15.99940 O 2 sp3 oxygen in ester
- 1.0 1 oh 15.99940 O 2 oxygen bonded to hydrogen
- 2.0 5 oo 15.99940 O 1 oxygen in carbonyl group, carbonate only
- 1.0 1 op 15.99940 O 2 sp2 aromatic in 5 membered ring
- 3.0 10 osh 15.99491 O 2 oxygen atom in terminal hydroxyl group on silicon
- 1.0 1 osi 16.00000 O 2 siloxane oxygen
- 3.0 10 oss 15.99491 O 2 oxygen atom betweem two silicons
- 2.0 5 oz 15.99940 O 2 ester oxygen in carbonate
- 1.0 1 p 30.97380 P 4 general phosphorous atom
- 1.0 1 p= 30.97380 P 5 phosphazene phosphorous atom
- 1.0 1 s 32.06400 S 2 sp3 sulfur
- 1.0 1 s' 32.06400 S 1 S in thioketone group
- 1.0 1 s- 32.06400 S 1 partial double sulfur
- 1.0 1 s1 32.06400 S 2 sp3 sulfur involved in (S-S) group of disulfides
- 1.0 1 s3e 32.06400 S 2 sulfur in three membered ring
- 1.0 1 s4e 32.06400 S 2 sulfur in four membered ring
- 1.0 1 sc 32.06400 S 2 sp3 sulfur in methionines (C-S-C) group
- 1.0 1 sf 32.06400 S 1 S in sulfonate group
- 1.0 1 sh 32.06400 S 2 sp3 sulfur in sulfhydryl (-SH) group (e.g. cysteine)
- 1.0 1 si 28.08600 Si 4 silicon atom
- 1.0 1 sio 28.08600 Si 4 siloxane silicon
- 1.0 1 sp 32.06400 S 2 sulfur in an aromatic ring (e.g. thiophene)
- 3.0 10 sz 28.08600 Si 4 silicon atom in zeolites
- 2.1 8 xe 131.30000 Xe 0 Xenon
-
-
-#equivalence cff91
-
-! Equivalences
-! ------------------------------------------
-!Ver Ref Type NonB Bond Angle Torsion OOP
-!--- --- ----- ----- ----- ----- ------- -----
- 2.1 11 Ag Ag Ag Ag Ag Ag
- 2.1 11 Al Al Al Al Al Al
- 2.1 11 Au Au Au Au Au Au
- 1.0 1 Br Br Br Br Br Br
- 1.0 1 Cl Cl Cl Cl Cl Cl
- 2.1 11 Cr Cr Cr Cr Cr Cr
- 2.1 11 Cu Cu Cu Cu Cu Cu
- 2.1 11 Fe Fe Fe Fe Fe Fe
- 2.1 11 K K K K K K
- 2.1 11 Li Li Li Li Li Li
- 2.1 11 Mo Mo Mo Mo Mo Mo
- 2.1 11 Na Na Na Na Na Na
- 1.0 1 Na Na Na Na Na Na
- 2.1 11 Ni Ni Ni Ni Ni Ni
- 2.1 11 Pb Pb Pb Pb Pb Pb
- 2.1 11 Pd Pd Pd Pd Pd Pd
- 2.1 11 Pt Pt Pt Pt Pt Pt
- 2.1 11 Sn Sn Sn Sn Sn Sn
- 2.1 11 W W W W W W
- 2.1 8 ar ar ar ar ar ar
- 3.0 10 az az az az az az
- 1.0 1 br br br br br br
- 1.0 1 c c c c c c
- 1.0 1 c+ c+ c+ c+ c+ c+
- 1.0 1 c- c- c- c- c- c-
- 1.0 1 c1 c c c c c
- 1.0 1 c2 c c c c c
- 1.0 1 c3 c c c c c
- 1.0 1 c3h c c c c c
- 1.0 1 c3m c c c c c
- 1.0 1 c4h c c c c c
- 1.0 1 c4m c c c c c
- 1.0 1 c5 cp cp cp cp cp
- 1.0 1 c= c= c= c= c= c=
- 1.0 1 c=1 c= c=1 c= c=1 c=
- 1.0 1 c=2 c= c=2 c= c=2 c=
- 1.0 1 c_0 c_0 c_0 c_0 c_0 c_0
- 1.0 1 c_1 c_1 c_1 c_1 c_1 c_1
- 1.0 1 c_2 c_2 c_2 c_2 c_2 c_2
- 1.0 1 c_a c c c c c
- 1.0 1 ca+ ca+ ca+ ca+ ca+ ca+
- 1.0 1 cg c c c c c
- 1.0 1 ci cp cp cp cp cp
- 1.0 1 cl cl cl cl cl cl
- 1.0 1 co c c c c c
- 1.0 1 coh c c c c c
- 1.0 1 cp cp cp cp cp cp
- 1.0 1 cr cr cr cr cr cr
- 1.0 1 cs cp cp cp cp cp
- 1.0 1 ct ct ct ct ct ct
- 2.0 5 cz cz cz cz cz cz
- 1.0 1 dw h* h* h* h* h*
- 1.0 1 f f f f f f
- 1.0 1 h h h h h h
- 1.0 1 h* h* h* h* h* h*
- 1.0 1 h+ h+ h+ h+ h+ h+
- 3.0 10 hb hb hb hb hb hb
- 1.0 1 hc h h h h h
- 2.1 8 he he he he he he
- 1.0 1 hi h* hi h* h* h*
- 1.0 1 hn h* h* h* h* h*
- 1.0 1 hn2 hn2 hn2 hn2 hn2 hn2
- 1.0 1 ho h* h* h* h* h*
- 1.0 1 ho2 ho2 ho2 ho2 ho2 ho2
- 3.0 10 hoa hoa hoa hoa hoa hoa
- 3.0 10 hos hos hos hos hos hos
- 1.0 1 hp h h h h h
- 1.0 1 hs h h h h h
- 2.0 1 hsi hsi h h h h
- 1.0 1 hw h* h* h* h* h*
- 1.0 1 i i i i i i
- 2.1 8 kr kr kr kr kr kr
- 1.0 1 n n n n n n
- 1.0 1 n+ n+ n+ n+ n+ n+
- 1.0 1 n1 nr nr nr nr nr
- 1.0 1 n2 nr nr nr nr nr
- 1.0 1 n3m na na na na na
- 1.0 1 n3n n n n n n
- 1.0 1 n4 n+ n+ n+ n+ n+
- 1.0 1 n4m na na na na na
- 1.0 1 n4n n n n n n
- 1.0 1 n= n= n= n= n= n=
- 1.0 1 n=1 n= n=1 n= n=1 n=
- 1.0 1 n=2 n= n=2 n= n=2 n=
- 1.0 1 n_2 n_2 n_2 n_2 n_2 n_2
- 1.0 1 na na na na na na
- 1.0 1 nb nn nn nn nn nn
- 2.1 8 ne ne ne ne ne ne
- 1.0 1 nh nh nh nh nh nh
- 1.0 1 nh+ nh nh+ nh nh nh
- 1.0 1 nho nh nh nh nh nh
- 1.0 1 ni nh nh nh nh nh
- 1.0 1 nn nn nn nn nn nn
- 1.0 1 np np np np np np
- 1.0 1 npc nh nh nh nh nh
- 1.0 1 nr nr nr nr nr nr
- 1.0 1 nt nt nt nt nt nt
- 1.0 1 nz nz nz nz nz nz
- 1.0 1 o o o o o o
- 1.0 1 o* o* o* o* o* o*
- 1.0 1 o- o- o- o- o- o-
- 1.0 1 o3e o o o o o
- 1.0 1 o4e o o o o o
- 1.0 1 o= o= o= o- o- o-
- 1.0 1 o_1 o_1 o_1 o_1 o_1 o_1
- 1.0 1 o_2 o_2 o_2 o_2 o_2 o_2
- 3.0 10 oah oah oah oah oah oah
- 3.0 10 oas oas oas oas oas oas
- 3.0 10 ob ob ob ob ob ob
- 1.0 1 oc o o o o o
- 1.0 1 oe o o o o o
- 1.0 1 oh o o o o o
- 2.0 5 oo oo oo oo oo oo
- 1.0 1 op op op op op op
- 3.0 10 osh osh osh osh osh osh
- 1.0 1 osi osi osi osi osi osi
- 3.0 10 oss oss oss oss oss oss
- 2.0 5 oz oz oz oz oz oz
- 1.0 1 p p p p p p
- 1.0 1 p= p= p= p= p= p=
- 1.0 1 s s s s s s
- 1.0 1 s' s' s' s' s' s'
- 1.0 1 s- sp sp sp sp sp
- 1.0 1 s1 s s s s s
- 1.0 1 s3e s s s s s
- 1.0 1 s4e s s s s s
- 1.0 1 sc s s s s s
- 1.0 1 sf s' s' s' s' s'
- 1.0 1 sh s s s s s
- 1.0 1 si si si si si si
- 1.0 1 sio sio sio sio sio sio
- 1.0 1 sp sp sp sp sp sp
- 3.0 10 sz sz sz sz sz sz
- 2.1 8 xe xe xe xe xe xe
-
-
-#auto_equivalence cff91_auto
-
-! Equivalences
-! ------------------------------------------
-!Ver Ref Type NonB Bond Bond Angle Angle Torsion Torsion OOP OOP
-! Inct End atom Apex atom End Atoms Center Atoms End Atom Center Atom
-!---- --- ---- ---- ------ ---- ---------- --------- --------- ----------- -------- -----------
- 2.0 1 Br Br Br Br_ Br_ Br_ Br_ Br_ Br_ Br_
- 2.0 1 Cl Cl Cl Cl_ Cl_ Cl_ Cl_ Cl_ Cl_ Cl_
- 2.0 1 Na Na Na Na_ Na_ Na_ Na_ Na_ Na_ Na_
- 2.1 8 ar ar ar ar_ ar_ ar_ ar_ ar_ ar_ ar_
- 2.0 1 br br br br_ br_ br_ br_ br_ br_ br_
- 2.0 1 c c c c_ c_ c_ c_ c_ c_ c_
- 2.0 1 c+ c+ c+ cr_ c_ c'_ c_ c+_ c_ c'_
- 2.0 1 c- c- c- c'_ c_ c'_ c_ c'_ c_ c'_
- 2.0 1 c1 c c c_ c_ c_ c_ c_ c_ c_
- 2.0 1 c2 c c c_ c_ c_ c_ c_ c_ c_
- 2.0 1 c3 c c c_ c_ c_ c_ c_ c_ c_
- 2.0 1 c3h c c c3m_ c3m_ c3m_ c_ c_ c_ c_
- 2.0 1 c3m c c c3m_ c3m_ c3m_ c_ c_ c_ c_
- 2.0 1 c4h c c c4m_ c4m_ c4m_ c_ c_ c_ c_
- 2.0 1 c4m c c c4m_ c4m_ c4m_ c_ c_ c_ c_
- 2.0 1 c5 cp cp cp_ c_ cp_ c_ cp_ c_ cp_
- 2.0 1 c= c= c= c=_3 c_ c=_ c_ c=_3 c_ c=_
- 2.0 1 c=1 c= c= c=_1 c_ c=_ c_ c=_1 c_ c=_
- 2.0 1 c=2 c= c= c=_2 c_ c=_ c_ c=_2 c_ c=_
- 2.0 1 c_0 c_0 c_0 c'_ c_ c'_ c_ c'_ c_ c'_
- 2.0 1 c_1 c_1 c_1 c'_ c_ c'_ c_ c'_ c_ c'_
- 2.0 1 c_2 c_2 c_2 c'_ c_ c'_ c_ c'_ c_ c'_
- 2.0 1 c_a c c c_ c_ c_ c_ c_ c_ c_
- 2.0 1 ca+ ca+ ca+ ca_ ca_ ca_ ca_ ca_ ca_ ca_
- 2.0 1 cg c c c_ c_ c_ c_ c_ c_ c_
- 2.0 1 ci cp ci ci_ c_ cp_ c_ cp_ c_ cp_
- 2.0 1 cl cl cl cl_ cl_ cl_ c_ cl_ cl_ cl_
- 2.0 1 co c c c_ c_ c_ c_ c_ c_ c_
- 2.0 1 coh c c c_ c_ c_ c_ c_ c_ c_
- 2.0 1 cp cp cp cp_ c_ cp_ c_ cp_ c_ cp_
- 2.0 1 cr cr cr cr_ c_ c'_ c_ c=_3 c_ c'_
- 2.0 1 cs cp cp cp_ c_ cp_ c_ cp_ c_ cp_
- 2.0 1 ct ct ct ct_ c_ ct_ c_ ct_ c_ ct_
- 2.0 5 cz cz cz c'_ c_ c'_ c_ c'_ c_ c'_
- 2.0 1 dw h* h* h_ h_ h_ h_ h_ h_ h_
- 2.0 1 f f f f_ f_ f_ f_ f_ f_ f_
- 2.0 1 h h h h_ h_ h_ h_ h_ h_ h_
- 2.0 1 h* h* h* h_ h_ h_ h_ h_ h_ h_
- 2.0 1 h+ h+ h+ h_ h_ h_ h_ h_ h_ h_
- 2.0 1 hc h h h_ h_ h_ h_ h_ h_ h_
- 2.1 8 he he he he_ he_ he_ he_ he_ he_ he_
- 2.0 1 hi h* hi h_ h_ h_ h_ h_ h_ h_
- 2.0 1 hn h* h* h_ h_ h_ h_ h_ h_ h_
- 2.0 1 hn2 hn2 hn2 h_ h_ h_ h_ h_ h_ h_
- 2.0 1 ho h* h* h_ h_ h_ h_ h_ h_ h_
- 2.0 1 ho2 ho2 ho2 h_ h_ h_ h_ h_ h_ h_
- 2.0 1 hp h h h_ h_ h_ h_ h_ h_ h_
- 2.0 1 hs h h h_ h_ h_ h_ h_ h_ h_
- 2.2 9 hsi hsi hsi h_ h_ h_ h_ h_ h_ h_
- 2.0 1 hw h* h* h_ h_ h_ h_ h_ h_ h_
- 2.0 1 i i i i_ i_ i_ i_ i_ i_ i_
- 2.1 8 kr kr kr kr_ kr_ kr_ kr_ kr_ kr_ kr_
- 2.0 1 n n n n_ n_ n_ n_ n_ n_ n_
- 2.0 1 n+ n+ n+ n+_ n_ na_ n_ na_ n_ na_
- 2.0 1 n1 nr nr n_ n_ n_ n_ n_ n_ nr_
- 2.0 1 n2 nr nr n_ n_ n_ n_ n_ n_ nr_
- 2.0 1 n3m na na n3m_ n3m_ n3m_ n_ na_ n_ na_
- 2.0 1 n3n n n n3m_ n3m_ n3m_ n_ n3n_ n_ n_
- 2.0 1 n4 n+ n+ n+_ n_ na_ n_ na_ n_ na_
- 2.0 1 n4m na na n4m_ n4m_ n4m_ n_ na_ n_ na_
- 2.0 1 n4n n n n4m_ n4m_ n4m_ n_ n_ n_ n_
- 2.0 1 n= n= n= n=_3 n_ n_ n_ n=_3 n_ n=_
- 2.0 1 n=1 n= n= n=_1 n_ n_ n_ n=_1 n_ n=_
- 2.0 1 n=2 n= n= n=_2 n_ n_ n_ n=_2 n_ n=_
- 2.0 1 n_2 n_2 n_2 n_ n_ n_ n_ n=_2 n_ n=_
- 2.0 1 na na na na_ n_ na_ n_ na_ n_ na_
- 2.0 1 nb nn nn np_ n_ n_ n_ n_ n_ n_
- 2.1 8 ne ne ne ne_ ne_ ne_ ne_ ne_ ne_ ne_
- 2.0 1 nh nh nh np_ n_ np_ n_ np_ n_ np_
- 2.0 1 nh+ nh nh+ np_ n_ np_ n_ np_ n_ np_
- 2.0 1 nho nh nh np_ n_ np_ n_ np_ n_ np_
- 2.0 1 ni nh nh ni_ n_ np_ n_ np_ n_ np_
- 2.0 1 nn nn nn na_ n_ n_ n_ n_ n_ n_
- 2.0 1 np np np np_ n_ np_ n_ np_ n_ np_
- 2.0 1 npc nh nh np_ n_ np_ n_ np_ n_ np_
- 2.0 1 nr nr nr n_ n_ n_ n_ n_ n_ nr_
- 2.0 1 nt nt nt nt_ n_ nt_ n_ nt_ n_ nt_
- 2.0 1 nz nz nz nz_ n_ nz_ n_ nz_ n_ nz_
- 2.0 1 o o o o_ o_ o_ o_ o_ o_ o_
- 2.0 1 o* o* o* o_ o_ o*_ o_ o_ o_ o_
- 2.0 1 o- o- o- o-_ o'_ o'_ o_ o'_ o_ o'_
- 2.0 1 o3e o o o3e_ o3e_ o3e_ o_ o_ o_ o_
- 2.0 1 o4e o o o4e_ o4e_ o4e_ o_ o_ o_ o_
- 2.0 1 o= o- o- o-_ o'_ o'_ o_ o'_ o_ o'_
- 2.0 1 o_1 o_1 o_1 o'_ o'_ o'_ o_ o'_ o_ o'_
- 2.0 1 o_2 o_2 o_2 o'_ o'_ o'_ o_ o'_ o_ o'_
- 2.0 1 oc o o o_ o_ o_ o_ o_ o_ o_
- 2.0 1 oe o o o_ o_ o_ o_ o_ o_ o_
- 2.0 1 oh o o o_ o_ o_ o_ o_ o_ o_
- 2.0 5 oo oo oo o'_ o'_ o'_ o_ o'_ o_ o'_
- 2.0 1 op op op op_ o_ op_ o_ o_ o_ op_
- 2.0 1 osi osi osi o_ o_ o_ o_ o_ o_ o_
- 2.0 5 oz oz oz o'_ o'_ o'_ o_ o'_ o_ o'_
- 2.0 1 p p p p_ p_ p_ p_ p_ p_ p_
- 2.0 1 p= p= p= p_ p_ p_ p_ p_ p_ p_
- 2.0 1 s s s s_ s_ s_ s_ s_ s_ s_
- 2.0 1 s' s s' s'_ s'_ s_ s_ s_ s_ s_
- 2.0 1 s- s s- s-_ s'_ s'_ s_ s'_ s_ s'_
- 2.0 1 s1 s s s_ s_ s_ s_ s_ s_ s_
- 2.0 1 s3e s s s3e_ s3e_ s3e_ s_ s_ s_ s_
- 2.0 1 s4e s s s4e_ s4e_ s4e_ s_ s_ s_ s_
- 2.0 1 sc s s s_ s_ s_ s_ s_ s_ s_
- 2.0 1 sf s s' s'_ s'_ s_ s_ s_ s_ s_
- 2.0 1 sh s s s_ s_ s_ s_ s_ s_ s_
- 2.0 1 si si si si_ si_ si_ si_ si_ si_ si_
- 2.0 1 sio sio sio si_ si_ si_ si_ si_ si_ si_
- 2.0 1 sp sp sp sp_ s_ sp_ s_ sp_ s_ sp_
- 2.1 8 xe xe xe xe_ xe_ xe_ xe_ xe_ xe_ xe_
-
-
-#bond_increments cff91_auto
-
-!Ver Ref I J DeltaIJ DeltaJI
-!--- --- ----- ----- ------- -------
- 2.1 11 Ag Ag 0.0000 0.0000
- 2.1 11 Al Al 0.0000 0.0000
- 2.1 11 Au Au 0.0000 0.0000
- 2.1 11 Cr Cr 0.0000 0.0000
- 2.1 11 Cu Cu 0.0000 0.0000
- 2.1 11 Fe Fe 0.0000 0.0000
- 2.1 11 K K 0.0000 0.0000
- 2.1 11 Li Li 0.0000 0.0000
- 2.1 11 Mo Mo 0.0000 0.0000
- 2.1 11 Na Na 0.0000 0.0000
- 2.1 11 Ni Ni 0.0000 0.0000
- 2.1 11 Pb Pb 0.0000 0.0000
- 2.1 11 Pd Pd 0.0000 0.0000
- 2.1 11 Pt Pt 0.0000 0.0000
- 2.1 11 Sn Sn 0.0000 0.0000
- 2.1 11 W W 0.0000 0.0000
- 3.0 10 az oah 0.3013 -0.3013
- 3.0 10 az oas 0.1694 -0.1694
- 3.0 10 az ob 0.0284 -0.0284
- 2.0 2 br br 0.0000 0.0000
- 2.1 8 br c -0.1600 0.1600
- 2.0 2 br c- -0.0281 0.0281
- 2.0 3 br c= -0.0800 0.0800
- 2.0 3 br c=1 -0.0800 0.0800
- 2.0 3 br c=2 -0.0800 0.0800
- 2.0 3 br c_0 -0.0800 0.0800
- 2.0 3 br c_1 -0.0800 0.0800
- 2.0 2 br cl 0.0507 -0.0507
- 2.0 3 br cp -0.0800 0.0800
- 2.0 2 br ct 0.0173 -0.0173
- 2.0 2 br f 0.2099 -0.2099
- 2.0 2 br h -0.1978 0.1978
- 2.0 2 br i -0.0110 0.0110
- 2.0 2 br n 0.1422 -0.1422
- 2.0 2 br n+ 0.2452 0.0048
- 2.0 2 br n= 0.1422 -0.1422
- 2.0 2 br n=1 0.1422 -0.1422
- 2.0 2 br n=2 0.1422 -0.1422
- 2.0 2 br na 0.0601 -0.0601
- 2.0 2 br nh -0.0438 0.0438
- 2.0 2 br nn 0.1422 -0.1422
- 2.0 2 br np 0.1422 -0.1422
- 2.0 2 br o 0.0818 -0.0818
- 2.0 2 br op 0.3140 -0.3140
- 2.0 2 br p -0.2156 0.2156
- 2.0 2 br s -0.0437 0.0437
- 2.0 2 br s' 0.0034 -0.0034
- 2.0 2 br si -0.3273 0.3273
- 2.0 2 br sp 0.0034 -0.0034
- 1.0 1 c c 0.0000 0.0000
- 1.0 1 c c- -0.2300 0.2300
- 1.0 1 c c= 0.0000 0.0000
- 1.0 1 c c=1 0.0000 0.0000
- 1.0 1 c c=2 0.0000 0.0000
- 1.0 1 c c_0 0.0000 0.0000
- 1.0 1 c c_1 0.0000 0.0000
- 2.1 8 c cl 0.1840 -0.1840
- 1.0 1 c cp 0.0000 0.0000
- 1.0 1 c cr 0.0000 0.0000
- 1.0 1 c ct 0.0400 -0.0400
- 2.1 8 c f 0.2500 -0.2500
- 1.0 1 c h -0.0530 0.0530
- 2.0 2 c i 0.1120 -0.1120
- 1.0 1 c n 0.2108 -0.2108
- 1.0 1 c n+ 0.4071 -0.1571
- 1.0 1 c n= 0.3000 -0.3000
- 1.0 1 c n=1 0.3000 -0.3000
- 1.0 1 c n=2 0.3000 -0.3000
- 2.1 7 c n_2 0.2100 -0.2100
- 1.0 1 c na 0.0827 -0.0827
- 1.0 2 c nh 0.0610 -0.0610
- 1.0 2 c nn 0.2108 -0.2108
- 1.0 3 c np 0.1100 -0.1100
- 1.0 1 c nr 0.4802 -0.4802
- 1.0 2 c nt 0.3640 -0.3640
- 2.1 8 c o 0.1330 -0.1330
- 2.1 6 c o_2 0.2250 -0.2250
- 2.0 4 c oz 0.0500 -0.0500
- 2.0 2 c p 0.0110 -0.0110
- 3.1 12 c p= -0.0500 0.0500
- 1.0 1 c s 0.0650 -0.0650
- 2.2 9 c si -0.1350 0.1350
- 2.0 2 c si -0.1767 0.1767
- 1.0 4 c sio -0.1000 0.1000
- 1.0 1 c+ nr 0.2653 0.0680
- 2.0 2 c- c- 0.0000 0.0000
- 2.0 2 c- c_0 0.1368 -0.1368
- 2.0 2 c- c_1 0.1368 -0.1368
- 2.0 2 c- cl 0.0747 -0.0747
- 2.0 2 c- cp -0.0424 0.0424
- 2.0 2 c- ct 0.0432 -0.0432
- 2.0 2 c- f 0.2241 -0.2241
- 1.0 1 c- h -0.0530 0.0530
- 2.0 2 c- i 0.0185 -0.0185
- 2.0 2 c- n 0.1607 -0.1607
- 2.0 2 c- n+ 0.2597 -0.0097
- 2.0 2 c- n= 0.1607 -0.1607
- 2.0 2 c- n=1 0.1607 -0.1607
- 2.0 2 c- n=2 0.1607 -0.1607
- 2.0 2 c- nh -0.0176 0.0176
- 2.0 2 c- nn 0.1607 -0.1607
- 2.0 2 c- np 0.1607 -0.1607
- 2.0 2 c- o 0.1012 -0.1012
- 1.0 1 c- o- 0.0337 -0.5337
- 2.0 2 c- o_1 0.3241 -0.3241
- 2.0 2 c- op 0.3241 -0.3241
- 2.0 2 c- p -0.0857 0.0857
- 2.0 2 c- s -0.0087 0.0087
- 2.0 2 c- s- -0.1223 -0.3777
- 2.0 2 c- si -0.2775 0.2775
- 2.0 1 c= c= 0.0000 0.0000
- 2.0 1 c= c=1 0.0000 0.0000
- 2.0 1 c= c=2 0.0000 0.0000
- 2.0 2 c= c_0 0.0000 0.0000
- 2.0 2 c= c_1 0.0000 0.0000
- 2.0 3 c= cl 0.1020 -0.1020
- 2.0 2 c= cp 0.0000 0.0000
- 2.0 2 c= ct 0.0852 -0.0852
- 2.0 3 c= f 0.1300 -0.1300
- 1.0 1 c= h -0.1268 0.1268
- 2.0 2 c= i 0.0642 -0.0642
- 1.0 1 c= n 0.0000 0.0000
- 2.0 2 c= n+ 0.2989 -0.0489
- 2.0 3 c= n= 0.3000 -0.3000
- 2.0 3 c= n=1 0.3000 -0.3000
- 2.0 3 c= n=2 0.3000 -0.3000
- 3.1 12 c= n_2 0.1000 -0.1000
- 1.0 1 c= na 0.0000 0.0000
- 1.0 1 c= nh 0.0000 0.0000
- 2.0 2 c= nn 0.0000 0.0000
- 1.0 1 c= np 0.0000 0.0000
- 1.0 1 c= o 0.0265 -0.0265
- 2.0 2 c= o_1 0.3583 -0.3583
- 2.0 2 c= op 0.3583 -0.3583
- 2.0 2 c= p -0.0380 0.0380
- 2.0 2 c= s -0.0120 0.0120
- 2.0 2 c= s' 0.0732 -0.0732
- 2.0 2 c= si -0.2270 0.2270
- 2.0 2 c= sp 0.0732 -0.0732
- 2.0 1 c=1 c=1 0.0000 0.0000
- 2.0 1 c=1 c=2 0.0000 0.0000
- 2.0 2 c=1 c_0 0.0000 0.0000
- 2.0 2 c=1 c_1 0.0000 0.0000
- 2.0 3 c=1 cl 0.1020 -0.1020
- 2.0 2 c=1 cp 0.0000 0.0000
- 2.0 2 c=1 ct 0.0852 -0.0852
- 2.0 3 c=1 f 0.1300 -0.1300
- 1.0 1 c=1 h -0.1268 0.1268
- 2.0 2 c=1 i 0.0642 -0.0642
- 1.0 1 c=1 n 0.0000 0.0000
- 2.0 2 c=1 n+ 0.2989 -0.0489
- 2.0 3 c=1 n= 0.3000 -0.3000
- 2.0 3 c=1 n=1 0.3000 -0.3000
- 2.0 3 c=1 n=2 0.3000 -0.3000
- 1.0 1 c=1 na 0.0000 0.0000
- 1.0 1 c=1 nh 0.0000 0.0000
- 2.0 2 c=1 nn 0.0000 0.0000
- 1.0 1 c=1 np 0.0000 0.0000
- 1.0 1 c=1 o 0.0265 -0.0265
- 2.0 2 c=1 o_1 0.3583 -0.3583
- 2.0 2 c=1 op 0.3583 -0.3583
- 2.0 2 c=1 p -0.0380 0.0380
- 2.0 2 c=1 s -0.0120 0.0120
- 2.0 2 c=1 s' 0.0732 -0.0732
- 2.0 2 c=1 si -0.2270 0.2270
- 2.0 2 c=1 sp 0.0732 -0.0732
- 2.0 1 c=2 c=2 0.0000 0.0000
- 2.0 2 c=2 c_0 0.0000 0.0000
- 2.0 2 c=2 c_1 0.0000 0.0000
- 2.0 3 c=2 cl 0.1020 -0.1020
- 2.0 2 c=2 cp 0.0000 0.0000
- 2.0 2 c=2 ct 0.0852 -0.0852
- 2.0 3 c=2 f 0.1300 -0.1300
- 1.0 1 c=2 h -0.1268 0.1268
- 2.0 2 c=2 i 0.0642 -0.0642
- 1.0 1 c=2 n 0.0000 0.0000
- 2.0 2 c=2 n+ 0.2989 -0.0489
- 2.0 3 c=2 n= 0.3000 -0.3000
- 2.0 3 c=2 n=1 0.3000 -0.3000
- 2.0 3 c=2 n=2 0.3000 -0.3000
- 3.1 12 c=2 n_2 0.1000 -0.1000
- 1.0 1 c=2 na 0.0000 0.0000
- 1.0 1 c=2 nh 0.0000 0.0000
- 2.0 2 c=2 nn 0.0000 0.0000
- 1.0 1 c=2 np 0.0000 0.0000
- 1.0 1 c=2 o 0.0265 -0.0265
- 2.1 8 c=2 o= 0.1200 -0.1200
- 2.0 2 c=2 o_1 0.3583 -0.3583
- 2.0 2 c=2 op 0.3583 -0.3583
- 2.0 2 c=2 p -0.0380 0.0380
- 2.0 2 c=2 s -0.0120 0.0120
- 2.0 2 c=2 s' 0.0732 -0.0732
- 2.0 2 c=2 si -0.2270 0.2270
- 2.0 2 c=2 sp 0.0732 -0.0732
- 2.0 2 c_0 c_0 0.0000 0.0000
- 2.0 2 c_0 c_1 0.0000 0.0000
- 2.0 3 c_0 cl 0.1020 -0.1020
- 2.0 2 c_0 cp 0.0000 0.0000
- 2.0 2 c_0 ct -0.0927 0.0927
- 2.0 3 c_0 f 0.1300 -0.1300
- 1.0 1 c_0 h -0.0456 0.0456
- 2.0 2 c_0 i -0.1291 0.1291
- 1.0 1 c_0 n 0.0000 0.0000
- 2.0 2 c_0 n+ 0.1331 0.1169
- 2.0 2 c_0 n= 0.0362 -0.0362
- 2.0 2 c_0 n=1 0.0362 -0.0362
- 2.0 2 c_0 n=2 0.0362 -0.0362
- 2.0 2 c_0 nh -0.1422 0.1422
- 2.0 2 c_0 nn 0.0362 -0.0362
- 2.0 2 c_0 np 0.0362 -0.0362
- 2.0 2 c_0 nt 0.1641 -0.1641
- 1.0 1 c_0 o 0.0030 -0.0030
- 1.0 1 c_0 o_1 0.3964 -0.3964
- 1.0 1 c_0 op 0.0283 -0.0283
- 2.0 2 c_0 p -0.2396 0.2396
- 2.0 2 c_0 s -0.0140 0.0140
- 2.0 3 c_0 s' 0.0000 0.0000
- 2.0 2 c_0 si -0.4405 0.4405
- 1.0 1 c_0 sp -0.0130 0.0130
- 2.0 2 c_1 c_1 0.0000 0.0000
- 2.0 3 c_1 cl 0.1020 -0.1020
- 2.1 6 c_1 cp 0.0180 -0.0180
- 2.0 2 c_1 cp 0.0000 0.0000
- 2.0 2 c_1 ct -0.0927 0.0927
- 2.0 3 c_1 f 0.1300 -0.1300
- 1.0 1 c_1 h -0.0456 0.0456
- 2.0 2 c_1 i -0.1291 0.1291
- 1.0 1 c_1 n 0.0000 0.0000
- 2.0 2 c_1 n+ 0.1331 0.1169
- 2.0 2 c_1 n= 0.0362 -0.0362
- 2.0 2 c_1 n=1 0.0362 -0.0362
- 2.0 2 c_1 n=2 0.0362 -0.0362
- 2.1 7 c_1 n_2 0.1110 -0.1110
- 2.0 2 c_1 nh -0.1422 0.1422
- 2.0 2 c_1 nn 0.0362 -0.0362
- 2.0 2 c_1 np 0.0362 -0.0362
- 2.0 2 c_1 nt 0.1641 -0.1641
- 1.0 1 c_1 o 0.0030 -0.0030
- 2.1 6 c_1 o_1 0.5310 -0.5310
- 2.1 6 c_1 o_2 0.1710 -0.1710
- 1.0 1 c_1 op 0.0283 -0.0283
- 2.0 2 c_1 p -0.2396 0.2396
- 2.0 2 c_1 s -0.0140 0.0140
- 2.0 3 c_1 s' 0.0000 0.0000
- 2.0 2 c_1 si -0.4405 0.4405
- 1.0 1 c_1 sp -0.0130 0.0130
- 2.1 7 c_2 n_2 0.1110 -0.1110
- 2.1 7 c_2 o_1 0.5850 -0.5850
- 2.1 7 c_2 o_2 0.1890 -0.1890
- 2.0 2 cl cl 0.0000 0.0000
- 2.0 3 cl cp -0.1020 0.1020
- 2.0 2 cl ct -0.0319 0.0319
- 2.0 2 cl f 0.1589 -0.1589
- 2.0 2 cl h -0.2404 0.2404
- 2.0 2 cl i -0.0623 0.0623
- 2.0 2 cl n 0.0897 -0.0897
- 2.0 2 cl n+ 0.1858 0.0642
- 2.0 2 cl n= 0.0897 -0.0897
- 2.0 2 cl n=1 0.0897 -0.0897
- 2.0 2 cl n=2 0.0897 -0.0897
- 2.0 2 cl na 0.0117 -0.0117
- 2.0 2 cl nh -0.0854 0.0854
- 2.0 2 cl nn 0.0897 -0.0897
- 2.0 2 cl np 0.0897 -0.0897
- 2.0 2 cl o 0.0367 -0.0367
- 2.0 2 cl op 0.2585 -0.2585
- 2.0 2 cl p -0.2544 0.2544
- 3.1 12 cl p= -0.1200 0.1200
- 2.0 2 cl s -0.0898 0.0898
- 2.0 2 cl s' -0.0457 0.0457
- 2.0 2 cl si -0.3598 0.3598
- 2.0 2 cl sp -0.0457 0.0457
- 1.0 1 cp cp 0.0000 0.0000
- 2.0 2 cp ct 0.0852 -0.0852
- 2.0 3 cp f 0.1300 -0.1300
- 1.0 1 cp h -0.1268 0.1268
- 2.0 2 cp i 0.0642 -0.0642
- 1.0 1 cp n 0.0000 0.0000
- 2.0 2 cp n+ 0.2989 -0.0489
- 2.0 2 cp n= 0.1993 -0.1993
- 2.0 2 cp n=1 0.1993 -0.1993
- 2.0 2 cp n=2 0.1993 -0.1993
- 2.1 7 cp n_2 0.2370 -0.2370
- 1.0 1 cp na 0.0000 0.0000
- 1.0 1 cp nh -0.0500 0.0500
- 1.0 1 cp nn 0.0827 -0.0827
- 1.0 1 cp np 0.2405 -0.2405
- 1.0 1 cp o 0.0265 -0.0265
- 2.0 2 cp o_1 0.3964 -0.3964
- 2.1 6 cp o_2 0.2790 -0.2790
- 1.0 1 cp op 0.0283 -0.0283
- 2.0 4 cp oz 0.1700 -0.1700
- 1.0 2 cp p -0.0380 0.0380
- 3.1 12 cp p= -0.0600 0.0600
- 2.0 2 cp s -0.0120 0.0120
- 2.0 2 cp s' 0.0732 -0.0732
- 2.2 9 cp si -0.1170 0.1170
- 2.0 2 cp si -0.2270 0.2270
- 1.0 4 cp sio -0.1500 0.1500
- 1.0 1 cp sp -0.0130 0.0130
- 1.0 1 cr n= 0.4000 -0.4000
- 1.0 1 cr n=1 0.4000 -0.4000
- 1.0 1 cr n=2 0.4000 -0.4000
- 2.0 2 cr nr 0.0000 -0.0000
- 1.0 1 ct ct 0.0000 0.0000
- 2.0 2 ct f 0.1873 -0.1873
- 2.0 2 ct h -0.2052 0.2052
- 2.0 2 ct i -0.0281 0.0281
- 2.0 2 ct n 0.1204 -0.1204
- 2.0 2 ct n+ 0.0992 0.1508
- 2.0 2 ct n= 0.1204 -0.1204
- 2.0 2 ct n=1 0.1204 -0.1204
- 2.0 2 ct n=2 0.1204 -0.1204
- 2.0 2 ct na -0.0636 0.0636
- 2.0 2 ct nh -0.0568 0.0568
- 2.0 2 ct nn 0.0920 -0.0920
- 2.0 2 ct np 0.1204 -0.1204
- 2.0 2 ct nt 0.1204 -0.1204
- 2.0 2 ct o 0.0675 -0.0675
- 2.0 2 ct p -0.1335 0.1335
- 2.0 2 ct s -0.0522 0.0522
- 2.0 2 ct si -0.3266 0.3266
- 2.0 4 cz oo 0.5000 -0.5000
- 2.0 4 cz oz 0.1000 -0.1000
- 2.0 2 f f 0.0000 0.0000
- 2.0 2 f h -0.3823 0.3823
- 1.0 4 f h* -0.4089 0.4089
- 2.0 2 f i -0.2234 0.2234
- 2.0 2 f n -0.0731 0.0731
- 2.0 2 f n+ 0.0062 0.2438
- 2.0 2 f n= -0.0731 0.0731
- 2.0 2 f n=1 -0.0731 0.0731
- 2.0 2 f n=2 -0.0731 0.0731
- 2.0 2 f na -0.1415 0.1415
- 2.0 2 f nh -0.2220 0.2220
- 2.0 2 f nn -0.0731 0.0731
- 2.0 2 f np -0.0731 0.0731
- 2.0 2 f o -0.1077 0.1077
- 2.0 2 f op 0.0888 -0.0888
- 2.0 2 f p -0.3869 0.3869
- 3.1 12 f p= -0.1800 0.1800
- 2.0 2 f s -0.2380 0.2380
- 2.0 2 f s' -0.2011 0.2011
- 2.0 2 f si -0.4789 0.4789
- 2.0 2 f sp -0.2011 0.2011
- 2.0 2 h h 0.0000 0.0000
- 2.0 2 h i 0.1923 -0.1923
- 2.0 2 h op 0.4943 -0.4943
- 2.0 2 h p -0.0356 0.0356
- 3.1 12 h p= -0.0500 0.0500
- 2.0 2 h s 0.1392 -0.1392
- 2.0 2 h s' 0.1932 -0.1932
- 2.2 9 h si -0.1260 0.1260
- 2.0 2 h si -0.1537 0.1537
- 1.0 4 h sio -0.1300 0.1300
- 2.0 2 h sp 0.1932 -0.1932
- 1.0 1 h* n 0.4395 -0.4395
- 2.0 2 h* n= 0.3278 -0.3278
- 2.0 2 h* n=1 0.3278 -0.3278
- 2.0 2 h* n=2 0.3278 -0.3278
- 1.0 1 h* na 0.2487 -0.2487
- 1.0 1 h* nh 0.3925 -0.3925
- 1.0 1 h* nn 0.2487 -0.2487
- 2.0 2 h* np 0.3278 -0.3278
- 1.0 1 h* nr 0.4068 -0.4068
- 2.0 2 h* nt 0.3278 -0.3278
- 1.0 1 h* o 0.4241 -0.4241
- 1.0 1 h* o* 0.3991 -0.3991
- 1.0 4 h* osi 0.3400 -0.3400
- 1.0 1 h+ n+ 0.2800 -0.0300
- 3.0 10 hb ob 0.0839 -0.0839
- 1.0 1 hi nh 0.3925 0.1075
- 2.1 7 hn2 n_2 0.3780 -0.3780
- 2.1 6 ho2 o_2 0.4230 -0.4230
- 2.0 4 ho2 oz 0.4500 -0.4500
- 3.0 10 hoa oah 0.0575 -0.0575
- 3.0 10 hos osh 0.0641 -0.0641
- 2.2 9 hsi si -0.1260 0.1260
- 2.0 2 i i 0.0000 0.0000
- 2.0 2 i n 0.1554 -0.1554
- 2.0 2 i n+ 0.2615 -0.0115
- 2.0 2 i n= 0.1554 -0.1554
- 2.0 2 i n=1 0.1554 -0.1554
- 2.0 2 i n=2 0.1554 -0.1554
- 2.0 2 i na 0.0714 -0.0714
- 2.0 2 i nh -0.0356 0.0358
- 2.0 2 i nn 0.1554 -0.1554
- 2.0 2 i np 0.1554 -0.1554
- 2.0 2 i o 0.0924 -0.0924
- 2.0 2 i op 0.3297 -0.3297
- 2.0 2 i p -0.2110 0.2110
- 2.0 2 i s -0.0345 0.0345
- 2.0 2 i s' 0.0140 -0.0140
- 2.0 2 i si -0.3263 0.3263
- 2.0 2 i sp 0.0140 -0.0140
- 2.0 2 n n 0.0000 0.0000
- 2.0 2 n n+ 0.0883 0.1617
- 2.0 2 n n= 0.0000 0.0000
- 2.0 2 n n=1 0.0000 0.0000
- 2.0 2 n n=2 0.0000 0.0000
- 2.0 2 n na -0.0742 0.0742
- 2.0 2 n nh -0.1637 0.1637
- 2.0 2 n nn 0.0000 0.0000
- 2.0 2 n np 0.0000 0.0000
- 2.0 2 n o -0.0427 0.0427
- 2.0 2 n o_1 0.1684 -0.1684
- 2.0 2 n op 0.1684 -0.1684
- 2.0 2 n p -0.3359 0.3359
- 3.1 12 n p= -0.1200 0.1200
- 2.0 2 n s -0.1753 0.1753
- 2.0 2 n s' -0.1346 0.1346
- 2.0 2 n si -0.4368 0.4368
- 2.0 2 n sp -0.1346 0.1346
- 2.0 2 n+ n+ 0.0000 0.0000
- 2.0 2 n+ n= 0.1617 0.0883
- 2.0 2 n+ n=1 0.1617 0.0883
- 2.0 2 n+ n=2 0.1617 0.0883
- 2.0 2 n+ na 0.0850 0.1650
- 2.0 2 n+ nh -0.0044 0.2544
- 2.0 2 n+ nn 0.1617 0.0883
- 2.0 2 n+ np 0.1617 0.0883
- 2.0 2 n+ o 0.1250 0.1250
- 2.0 2 n+ o_1 0.3418 -0.0918
- 2.0 2 n+ op 0.3418 -0.0918
- 2.0 2 n+ p -0.1994 0.4494
- 2.0 2 n+ s -0.0255 0.2755
- 2.0 2 n+ s' 0.0159 0.2341
- 2.0 2 n+ si -0.3083 0.5583
- 2.0 2 n+ sp 0.0159 0.2341
- 2.0 2 n= n= 0.0000 0.0000
- 2.0 2 n= n=1 0.0000 0.0000
- 2.0 2 n= n=2 0.0000 0.0000
- 2.0 2 n= na -0.0742 0.0742
- 2.0 2 n= nh -0.1637 0.1637
- 2.0 2 n= nn 0.0000 0.0000
- 2.0 2 n= np 0.0000 0.0000
- 2.0 2 n= o -0.0427 0.0427
- 2.0 2 n= o_1 0.1684 -0.1684
- 2.0 2 n= op 0.1684 -0.1684
- 2.0 2 n= p -0.3359 0.3359
- 3.1 12 n= p= -0.3500 0.3500
- 2.0 2 n= s -0.1753 0.1753
- 2.0 2 n= s' -0.1346 0.1346
- 2.0 2 n= si -0.4368 0.4368
- 2.0 2 n= sp -0.1346 0.1346
- 2.0 2 n=1 n=1 0.0000 0.0000
- 2.0 2 n=1 n=2 0.0000 0.0000
- 2.0 2 n=1 na -0.0742 0.0742
- 2.0 2 n=1 nh -0.1637 0.1637
- 2.0 2 n=1 nn 0.0000 0.0000
- 2.0 2 n=1 np 0.0000 0.0000
- 2.0 2 n=1 o -0.0427 0.0427
- 2.0 2 n=1 o_1 0.1684 -0.1684
- 2.0 2 n=1 op 0.1684 -0.1684
- 2.0 2 n=1 p -0.3359 0.3359
- 2.0 2 n=1 s -0.1753 0.1753
- 2.0 2 n=1 s' -0.1346 0.1346
- 2.0 2 n=1 si -0.4368 0.4368
- 2.0 2 n=1 sp -0.1346 0.1346
- 2.0 2 n=2 n=2 0.0000 0.0000
- 2.0 2 n=2 na -0.0742 0.0742
- 2.0 2 n=2 nh -0.1637 0.1637
- 2.0 2 n=2 nn 0.0000 0.0000
- 2.0 2 n=2 np 0.0000 0.0000
- 2.0 2 n=2 o -0.0427 0.0427
- 2.0 2 n=2 o= 0.1684 -0.1684
- 2.0 2 n=2 o_1 0.1684 -0.1684
- 2.0 2 n=2 op 0.1684 -0.1684
- 2.0 2 n=2 p -0.3359 0.3359
- 2.0 2 n=2 s -0.1753 0.1753
- 2.0 2 n=2 s' -0.1346 0.1346
- 2.0 2 n=2 si -0.4368 0.4368
- 2.0 2 n=2 sp -0.1346 0.1346
- 2.0 2 na na 0.0000 0.0000
- 2.0 2 na nh -0.0919 0.0919
- 2.0 2 na nn 0.0371 -0.0371
- 2.0 2 na np 0.0742 -0.0742
- 2.0 2 na o 0.0254 -0.0254
- 2.0 2 na o_1 0.2369 -0.2369
- 2.0 2 na op 0.2369 -0.2369
- 2.0 2 na p -0.2518 0.2518
- 2.0 2 na s -0.0966 0.0966
- 2.0 2 na s' -0.0551 0.0551
- 2.0 2 na si -0.3501 0.3501
- 2.0 2 na sp -0.0551 0.0551
- 2.0 2 nh nh 0.0000 0.0000
- 2.0 2 nh nn 0.1637 -0.1637
- 1.0 1 nh np -0.2823 0.2823
- 2.0 2 nh o -0.1090 -0.1090
- 2.0 2 nh o_1 0.3148 -0.3148
- 2.0 2 nh op 0.3148 -0.3148
- 2.0 2 nh p -0.1375 0.1375
- 2.0 2 nh s 0.0046 -0.0046
- 2.0 2 nh s' 0.0454 -0.0454
- 2.0 2 nh si -0.2278 0.2278
- 2.0 2 nh sp 0.0454 -0.0454
- 2.0 2 nn nn 0.0000 0.0000
- 2.0 2 nn np 0.0000 0.0000
- 2.0 2 nn o -0.0427 0.0427
- 2.0 2 nn o_1 0.1684 -0.1684
- 2.0 2 nn op 0.1684 -0.1684
- 2.0 2 nn p -0.3359 0.3359
- 2.0 2 nn s -0.1753 0.1753
- 2.0 2 nn s' -0.1346 0.1346
- 2.0 2 nn si -0.4368 0.4368
- 2.0 2 nn sp -0.1346 0.1346
- 1.0 1 np np 0.0000 0.0000
- 2.0 2 np o -0.0427 0.0427
- 2.0 2 np o_1 0.1684 -0.1684
- 2.0 2 np op 0.1684 -0.1684
- 2.0 2 np p -0.3359 0.3359
- 2.0 2 np s -0.1753 0.1753
- 2.0 2 np s' -0.1346 0.1346
- 2.0 2 np si -0.4368 0.4368
- 2.0 2 np sp -0.1346 0.1346
- 2.1 8 nt nt 0.0000 0.0000
- 2.1 8 nz nz 0.0000 0.0000
- 2.0 2 o o 0.0000 0.0000
- 2.0 2 o op 0.1962 -0.1962
- 2.0 2 o p -0.2548 0.2548
- 3.1 12 o p= -0.1400 0.1400
- 2.0 2 o s -0.1143 0.1143
- 2.0 2 o s' -0.0766 0.0766
- 2.0 2 o si -0.3425 0.3425
- 2.0 2 o sp -0.0766 0.0766
- 2.0 3 o- p -0.8500 0.3500
- 2.1 8 o- s' -0.1143 0.1143
- 2.1 8 o= o= 0.0000 0.0000
- 2.1 8 o= s' -0.1143 0.1143
- 2.0 2 o_1 o_1 0.0000 0.0000
- 2.0 2 o_1 op 0.0000 0.0000
- 2.0 2 o_1 p -0.4933 0.4933
- 2.0 2 o_1 s -0.3386 0.3386
- 2.0 2 o_1 s' -0.3024 0.3024
- 2.0 2 o_1 si -0.5883 0.5883
- 2.0 2 o_1 sp -0.3024 0.3024
- 3.0 10 oas sz -0.1265 0.1265
- 3.0 10 ob sz -0.1392 0.1392
- 2.0 2 op op 0.0000 0.0000
- 2.0 2 op p -0.4933 0.4933
- 2.0 2 op s -0.3386 0.3386
- 2.0 2 op s' -0.3024 0.3024
- 2.0 2 op si -0.5883 0.5883
- 2.0 2 op sp -0.3024 0.3024
- 3.0 10 osh sz -0.1303 0.1303
- 1.0 4 osi sio -0.2200 0.2200
- 3.0 10 oss sz -0.1309 0.1309
- 2.0 2 p p 0.0000 0.0000
- 2.0 2 p s 0.1600 -0.1600
- 2.0 2 p s' 0.2106 -0.2106
- 2.0 2 p s- 0.1824 -0.6824
- 2.0 2 p si -0.1069 0.1069
- 2.0 2 p sp 0.2106 -0.2106
- 2.0 2 s s 0.0000 0.0000
- 2.0 2 s s' 0.0455 -0.0455
- 2.0 2 s si -0.2634 0.2634
- 2.0 2 s sp 0.0455 -0.0455
- 2.0 2 s' s' 0.0000 0.0000
- 2.0 2 s' si -0.3172 0.3172
- 2.0 2 s' sp 0.0000 0.0000
- 2.2 9 si si 0.0000 0.0000
- 2.0 2 si si 0.0000 0.0000
- 2.0 2 si sp 0.3172 -0.3172
- 2.0 2 sp sp 0.0000 0.0000
-
-
-#quadratic_bond cff91_auto
-
-> E = K2 * (R - R0)^2
-
-!Ver Ref I J R0 K2
-!--- --- ----- ----- ------- --------
- 2.0 2 br_ br_ 2.2900 175.6329
- 2.0 2 br_ c'_ 1.8750 228.2808
- 2.0 2 br_ c3m_ 1.9200 223.6000
- 2.0 2 br_ c4m_ 1.9200 223.6000
- 2.0 2 br_ c=_ 1.8800 253.7008
- 2.0 3 br_ c=_1 1.8800 253.7008
- 2.0 3 br_ c=_2 1.8800 253.7008
- 2.0 3 br_ c=_3 1.8800 253.7008
- 2.0 2 br_ c_ 1.9200 223.6000
- 2.0 2 br_ cl_ 2.1320 209.1876
- 2.0 2 br_ cp_ 1.9200 223.6000
- 2.0 2 br_ ct_ 1.8250 268.8528
- 2.0 2 br_ f_ 1.7950 193.5000
- 2.0 2 br_ h_ 1.5080 314.1728
- 2.0 2 br_ i_ 2.4660 165.6156
- 2.0 2 br_ n+_ 1.8370 196.5940
- 2.0 2 br_ n3m_ 1.8370 203.8340
- 2.0 2 br_ n4m_ 1.8370 203.8340
- 2.0 2 br_ n=_ 1.8100 259.1980
- 2.0 3 br_ n=_1 1.8100 259.1980
- 2.0 3 br_ n=_2 1.8100 259.1980
- 2.0 3 br_ n=_3 1.8100 259.1980
- 2.0 2 br_ n_ 1.8100 206.3980
- 2.0 2 br_ na_ 1.8370 203.8340
- 2.0 2 br_ np_ 1.8100 259.1980
- 2.0 2 br_ o'_ 1.7550 233.2954
- 2.0 2 br_ o_ 1.7980 284.7988
- 2.0 2 br_ op_ 1.7550 260.8954
- 2.0 2 br_ p_ 2.1800 183.1472
- 2.0 2 br_ s'_ 2.1450 187.6017
- 2.0 2 br_ s3e_ 2.1750 187.8836
- 2.0 2 br_ s4e_ 2.1750 187.8836
- 2.0 2 br_ s_ 2.1750 187.8836
- 2.0 2 br_ si_ 2.2350 180.2320
- 2.0 2 br_ sp_ 2.1450 172.8017
- 2.0 2 c'_ c'_ 1.5000 266.4000
- 2.0 2 c'_ c3m_ 1.5200 283.0924
- 2.0 2 c'_ c4m_ 1.5200 283.0924
- 2.0 2 c'_ c=_ 1.5000 322.8000
- 2.0 3 c'_ c=_1 1.5000 322.8000
- 2.0 3 c'_ c=_2 1.5000 322.8000
- 2.0 3 c'_ c=_3 1.5000 322.8000
- 2.0 2 c'_ c_ 1.5200 283.0924
- 2.0 2 c'_ cl_ 1.7270 249.8588
- 2.0 2 c'_ cp_ 1.5000 284.3316
- 2.0 2 c'_ ct_ 1.4200 311.1492
- 2.0 2 c'_ f_ 1.3900 217.7092
- 2.0 2 c'_ h_ 1.1050 340.6175
- 2.0 2 c'_ i_ 2.0610 208.6024
- 2.0 2 c'_ n3m_ 1.4460 272.0000
- 2.0 2 c'_ n4m_ 1.4000 332.0000
- 2.0 2 c'_ n=_ 1.4050 296.2996
- 2.0 3 c'_ n=_1 1.4050 296.2996
- 2.0 3 c'_ n=_2 1.4050 296.2996
- 2.0 3 c'_ n=_3 1.4050 296.2996
- 2.0 2 c'_ n_ 1.3600 388.0000
- 2.0 2 c'_ np_ 1.4050 296.2996
- 2.0 2 c'_ o'_ 1.2200 615.3220
- 2.0 2 c'_ o-_ 1.2500 572.8860
- 2.0 2 c'_ o_ 1.3400 400.0000
- 2.0 2 c'_ op_ 1.3500 294.1008
- 2.0 2 c'_ p_ 1.7200 241.3820
- 2.0 2 c'_ s'_ 1.6110 510.2775
- 2.0 2 c'_ s-_ 1.6800 280.3060
- 2.0 2 c'_ s3e_ 1.7700 175.0035
- 2.0 2 c'_ s4e_ 1.7700 175.0035
- 2.0 2 c'_ s_ 1.7700 175.0035
- 2.0 2 c'_ si_ 1.8300 239.3552
- 2.0 2 c'_ sp_ 1.7400 215.3532
- 2.0 2 c3m_ c3m_ 1.5100 322.7158
- 2.0 2 c3m_ c4m_ 1.5260 322.7158
- 2.0 2 c3m_ c=_ 1.5000 322.8000
- 2.0 3 c3m_ c=_1 1.5000 322.8000
- 2.0 3 c3m_ c=_2 1.5000 322.8000
- 2.0 3 c3m_ c=_3 1.5000 322.8000
- 2.0 2 c3m_ c_ 1.5260 322.7158
- 2.0 2 c3m_ cl_ 1.7610 314.0000
- 2.0 2 c3m_ cp_ 1.5100 283.0924
- 2.0 2 c3m_ ct_ 1.4000 340.0000
- 2.0 2 c3m_ f_ 1.3630 496.0000
- 2.0 2 c3m_ h_ 1.1050 340.6175
- 2.0 2 c3m_ i_ 2.1200 200.0000
- 2.0 2 c3m_ n+_ 1.4620 270.8836
- 2.0 2 c3m_ n3m_ 1.4850 356.5988
- 2.0 2 c3m_ n4m_ 1.4700 356.5988
- 2.0 2 c3m_ n=_ 1.4750 336.8000
- 2.0 3 c3m_ n=_1 1.4750 336.8000
- 2.0 3 c3m_ n=_2 1.4750 336.8000
- 2.0 3 c3m_ n=_3 1.4750 336.8000
- 2.0 2 c3m_ n_ 1.4600 377.5752
- 2.0 2 c3m_ na_ 1.4700 356.5988
- 2.0 2 c3m_ np_ 1.4750 336.8000
- 2.0 2 c3m_ o'_ 1.3800 318.9484
- 2.0 2 c3m_ o3e_ 1.4340 273.2000
- 2.0 2 c3m_ o4e_ 1.4250 273.2000
- 2.0 2 c3m_ o_ 1.4250 273.2000
- 2.0 2 c3m_ op_ 1.3800 346.5484
- 2.0 2 c3m_ p_ 1.7500 249.1344
- 2.0 2 c3m_ s'_ 1.7700 257.3324
- 2.0 2 c3m_ s3e_ 1.8000 228.0000
- 2.0 2 c3m_ s4e_ 1.8000 228.0000
- 2.0 2 c3m_ s_ 1.8000 228.0000
- 2.0 2 c3m_ si_ 1.8090 238.0000
- 2.0 2 c3m_ sp_ 1.7700 242.5324
- 2.0 2 c4m_ c4m_ 1.5520 322.7158
- 2.0 2 c4m_ c=_ 1.5000 322.8000
- 2.0 3 c4m_ c=_1 1.5000 322.8000
- 2.0 3 c4m_ c=_2 1.5000 322.8000
- 2.0 3 c4m_ c=_3 1.5000 322.8000
- 2.0 2 c4m_ c_ 1.5260 322.7158
- 2.0 2 c4m_ cl_ 1.7610 314.0000
- 2.0 2 c4m_ cp_ 1.5100 283.0924
- 2.0 2 c4m_ ct_ 1.4000 340.0000
- 2.0 2 c4m_ f_ 1.3630 496.0000
- 2.0 2 c4m_ h_ 1.1050 340.6175
- 2.0 2 c4m_ i_ 2.1200 200.0000
- 2.0 2 c4m_ n+_ 1.4620 270.8836
- 2.0 2 c4m_ n3m_ 1.4700 356.5988
- 2.0 2 c4m_ n4m_ 1.4670 356.5988
- 2.0 2 c4m_ n=_ 1.4750 336.8000
- 2.0 3 c4m_ n=_1 1.4750 336.8000
- 2.0 3 c4m_ n=_2 1.4750 336.8000
- 2.0 3 c4m_ n=_3 1.4750 336.8000
- 2.0 2 c4m_ n_ 1.4600 377.5752
- 2.0 2 c4m_ na_ 1.4700 356.5988
- 2.0 2 c4m_ np_ 1.4750 336.8000
- 2.0 2 c4m_ o'_ 1.3800 318.9484
- 2.0 2 c4m_ o3e_ 1.4250 273.2000
- 2.0 2 c4m_ o4e_ 1.4462 273.2000
- 2.0 2 c4m_ o_ 1.4250 273.2000
- 2.0 2 c4m_ op_ 1.3800 346.5484
- 2.0 2 c4m_ p_ 1.7500 249.1344
- 2.0 2 c4m_ s'_ 1.7700 257.3324
- 2.0 2 c4m_ s3e_ 1.8000 228.0000
- 2.0 2 c4m_ s4e_ 1.8470 228.0000
- 2.0 2 c4m_ s_ 1.8000 228.0000
- 2.0 2 c4m_ si_ 1.8090 238.0000
- 2.0 2 c4m_ sp_ 1.7700 242.5324
- 2.0 2 c=_ c=_ 1.3300 655.2000
- 2.0 2 c=_ c_ 1.5000 322.8000
- 2.0 2 c=_ cl_ 1.7320 278.5132
- 2.0 2 c=_ cp_ 1.5000 322.8000
- 2.0 2 c=_ ct_ 1.4250 337.6424
- 2.0 2 c=_ f_ 1.3950 285.1320
- 2.0 2 c=_ h_ 1.0900 361.6000
- 2.0 2 c=_ i_ 2.0660 233.4432
- 2.0 2 c=_ n3m_ 1.4370 273.7168
- 2.0 2 c=_ n4m_ 1.4370 273.7168
- 2.0 2 c=_ n=_ 1.2600 560.0000
- 2.0 2 c=_ n_ 1.4100 279.0740
- 2.0 2 c=_ na_ 1.4370 273.7168
- 2.0 2 c=_ np_ 1.4100 331.8740
- 2.0 2 c=_ o'_ 1.3550 312.9116
- 2.0 2 c=_ o_ 1.3680 355.1988
- 2.0 2 c=_ op_ 1.3550 340.5116
- 2.0 2 c=_ p_ 1.7250 250.9988
- 2.0 2 c=_ s'_ 1.7450 255.7880
- 2.0 2 c=_ s3e_ 1.7750 254.9440
- 2.0 2 c=_ s4e_ 1.7750 254.9440
- 2.0 2 c=_ s_ 1.7750 254.9440
- 2.0 2 c=_ si_ 1.8350 241.0424
- 2.0 2 c=_ sp_ 1.7450 240.9880
- 2.0 3 c=_1 c=_1 1.4800 320.0000
- 2.0 3 c=_1 c=_2 1.4800 320.0000
- 2.0 3 c=_1 c=_3 1.3300 655.2000
- 2.0 3 c=_1 c_ 1.5000 322.8000
- 2.0 3 c=_1 cl_ 1.7320 278.5132
- 2.0 3 c=_1 cp_ 1.5000 322.8000
- 2.0 3 c=_1 ct_ 1.4250 337.6424
- 2.0 3 c=_1 f_ 1.3950 285.1320
- 2.0 3 c=_1 h_ 1.0900 361.6000
- 2.0 3 c=_1 i_ 2.0660 233.4432
- 2.0 3 c=_1 n3m_ 1.4370 273.7168
- 2.0 3 c=_1 n4m_ 1.4370 273.7168
- 2.0 3 c=_1 n=_1 1.4100 331.8740
- 2.0 3 c=_1 n=_2 1.4100 331.8740
- 2.0 3 c=_1 n=_3 1.2600 560.0000
- 2.0 3 c=_1 n_ 1.4100 279.0740
- 2.0 3 c=_1 na_ 1.4370 273.7168
- 2.0 3 c=_1 np_ 1.4100 331.8740
- 2.0 3 c=_1 o'_ 1.3550 312.9116
- 2.0 3 c=_1 o_ 1.3680 355.1988
- 2.0 3 c=_1 op_ 1.3550 340.5116
- 2.0 3 c=_1 p_ 1.7250 250.9988
- 2.0 3 c=_1 s'_ 1.7450 255.7880
- 2.0 3 c=_1 s3e_ 1.7750 254.9440
- 2.0 3 c=_1 s4e_ 1.7750 254.9440
- 2.0 3 c=_1 s_ 1.7750 254.9440
- 2.0 3 c=_1 si_ 1.8350 241.0424
- 2.0 3 c=_1 sp_ 1.7450 240.9880
- 2.0 3 c=_2 c=_2 1.4100 480.0000
- 2.0 3 c=_2 c=_3 1.4800 320.0000
- 2.0 3 c=_2 c_ 1.5000 322.8000
- 2.0 3 c=_2 cl_ 1.7320 278.5132
- 2.0 3 c=_2 cp_ 1.5000 322.8000
- 2.0 3 c=_2 ct_ 1.4250 337.6424
- 2.0 3 c=_2 f_ 1.3950 285.1320
- 2.0 3 c=_2 h_ 1.0900 361.6000
- 2.0 3 c=_2 i_ 2.0660 233.4432
- 2.0 3 c=_2 n3m_ 1.4370 273.7168
- 2.0 3 c=_2 n4m_ 1.4370 273.7168
- 2.0 3 c=_2 n=_1 1.4100 331.8740
- 2.0 3 c=_2 n=_2 1.3430 493.5268
- 2.0 3 c=_2 n=_3 1.4100 331.8740
- 2.0 3 c=_2 n_ 1.4100 279.0740
- 2.0 3 c=_2 na_ 1.4370 273.7168
- 2.0 3 c=_2 np_ 1.4100 331.8740
- 2.0 3 c=_2 o'_ 1.3550 312.9116
- 2.0 3 c=_2 o_ 1.3680 355.1988
- 2.0 3 c=_2 op_ 1.3550 340.5116
- 2.0 3 c=_2 p_ 1.7250 250.9988
- 2.0 3 c=_2 s'_ 1.7450 255.7880
- 2.0 3 c=_2 s3e_ 1.7750 254.9440
- 2.0 3 c=_2 s4e_ 1.7750 254.9440
- 2.0 3 c=_2 s_ 1.7750 254.9440
- 2.0 3 c=_2 si_ 1.8350 241.0424
- 2.0 3 c=_2 sp_ 1.7450 240.9880
- 2.0 3 c=_3 c=_3 1.3300 655.2000
- 2.0 3 c=_3 c_ 1.5000 322.8000
- 2.0 3 c=_3 cl_ 1.7320 278.5132
- 2.0 3 c=_3 cp_ 1.5000 322.8000
- 2.0 3 c=_3 ct_ 1.4250 337.6424
- 2.0 3 c=_3 f_ 1.3950 285.1320
- 2.0 3 c=_3 h_ 1.0900 361.6000
- 2.0 3 c=_3 i_ 2.0660 233.4432
- 2.0 3 c=_3 n3m_ 1.4370 273.7168
- 2.0 3 c=_3 n4m_ 1.4370 273.7168
- 2.0 3 c=_3 n=_1 1.2600 560.0000
- 2.0 3 c=_3 n=_2 1.4100 331.8740
- 2.0 3 c=_3 n=_3 1.2600 560.0000
- 2.0 3 c=_3 n_ 1.4100 279.0740
- 2.0 3 c=_3 na_ 1.4370 273.7168
- 2.0 3 c=_3 np_ 1.4100 331.8740
- 2.0 3 c=_3 o'_ 1.3550 312.9116
- 2.0 3 c=_3 o_ 1.3680 355.1988
- 2.0 3 c=_3 op_ 1.3550 340.5116
- 2.0 3 c=_3 p_ 1.7250 250.9988
- 2.0 3 c=_3 s'_ 1.7450 255.7880
- 2.0 3 c=_3 s3e_ 1.7750 254.9440
- 2.0 3 c=_3 s4e_ 1.7750 254.9440
- 2.0 3 c=_3 s_ 1.7750 254.9440
- 2.0 3 c=_3 si_ 1.8350 241.0424
- 2.0 3 c=_3 sp_ 1.7450 240.9880
- 2.0 2 c_ c_ 1.5260 322.7158
- 2.0 2 c_ cl_ 1.7610 314.0000
- 2.0 2 c_ cp_ 1.5100 283.0924
- 2.0 2 c_ ct_ 1.4000 340.0000
- 2.0 2 c_ f_ 1.3630 496.0000
- 2.0 2 c_ h_ 1.1050 340.6175
- 2.0 2 c_ i_ 2.1200 200.0000
- 2.0 2 c_ n+_ 1.4620 270.8836
- 2.0 2 c_ n3m_ 1.4700 356.5988
- 2.0 2 c_ n4m_ 1.4700 356.5988
- 2.0 2 c_ n=_ 1.4750 336.8000
- 2.0 3 c_ n=_1 1.4750 336.8000
- 2.0 3 c_ n=_2 1.4750 336.8000
- 2.0 3 c_ n=_3 1.4750 336.8000
- 2.0 2 c_ n_ 1.4600 377.5752
- 2.0 2 c_ na_ 1.4700 356.5988
- 2.0 2 c_ np_ 1.4750 336.8000
- 2.0 2 c_ o'_ 1.3800 318.9484
- 2.0 2 c_ o_ 1.4250 273.2000
- 2.0 2 c_ op_ 1.3800 346.5484
- 2.0 2 c_ p_ 1.7500 249.1344
- 2.0 2 c_ s'_ 1.7700 257.3324
- 2.0 2 c_ s_ 1.8000 228.0000
- 2.0 2 c_ si_ 1.8090 238.0000
- 2.0 2 c_ sp_ 1.7700 242.5324
- 2.0 2 ci_ ci_ 1.3900 280.0000
- 2.0 2 ci_ h_ 1.0800 363.4164
- 2.0 2 ci_ ni_ 1.3800 320.0000
- 2.0 2 cl_ cl_ 1.9880 236.5339
- 2.0 2 cl_ cp_ 1.7610 314.0000
- 2.0 2 cl_ ct_ 1.6770 292.1952
- 2.0 2 cl_ f_ 1.6470 207.1180
- 2.0 2 cl_ h_ 1.3600 345.9024
- 2.0 2 cl_ i_ 2.3180 189.3396
- 2.0 2 cl_ n+_ 1.6890 217.7248
- 2.0 2 cl_ n3m_ 1.6890 226.4260
- 2.0 2 cl_ n4m_ 1.6890 226.4260
- 2.0 2 cl_ n=_ 1.6620 280.3604
- 2.0 3 cl_ n=_1 1.6620 280.3604
- 2.0 3 cl_ n=_2 1.6620 280.3604
- 2.0 3 cl_ n=_3 1.6620 280.3604
- 2.0 2 cl_ n_ 1.6620 227.5604
- 2.0 2 cl_ na_ 1.6890 226.4260
- 2.0 2 cl_ np_ 1.6620 280.3604
- 2.0 2 cl_ o'_ 1.6070 251.7939
- 2.0 2 cl_ o_ 1.6500 307.0632
- 2.0 2 cl_ op_ 1.6070 279.3939
- 2.0 2 cl_ p_ 2.0430 208.8228
- 2.0 2 cl_ s'_ 1.9970 211.1368
- 2.0 2 cl_ s3e_ 2.0270 212.0812
- 2.0 2 cl_ s4e_ 2.0270 212.0812
- 2.0 2 cl_ s_ 2.0270 212.0812
- 2.0 2 cl_ si_ 2.0870 207.9748
- 2.0 2 cl_ sp_ 1.9970 196.3368
- 2.0 2 cp_ cp_ 1.3900 480.0000
- 2.0 2 cp_ ct_ 1.4000 321.6716
- 2.0 2 cp_ f_ 1.3630 496.0000
- 2.0 2 cp_ h_ 1.0800 363.4164
- 2.0 2 cp_ i_ 2.0410 217.4512
- 2.0 2 cp_ n+_ 1.4120 251.3344
- 2.0 2 cp_ n3m_ 1.4200 280.0000
- 2.0 2 cp_ n4m_ 1.4200 280.0000
- 2.0 2 cp_ n=_ 1.3850 316.0380
- 2.0 3 cp_ n=_1 1.3850 316.0380
- 2.0 3 cp_ n=_2 1.3850 316.0380
- 2.0 3 cp_ n=_3 1.3850 316.0380
- 2.0 2 cp_ n_ 1.4200 280.0000
- 2.0 2 cp_ na_ 1.4120 257.7752
- 2.0 2 cp_ np_ 1.3500 440.0000
- 2.0 2 cp_ o'_ 1.3300 297.4852
- 2.0 2 cp_ o_ 1.3700 384.0000
- 2.0 2 cp_ op_ 1.3700 420.0000
- 2.0 2 cp_ p_ 1.7000 235.0428
- 2.0 2 cp_ s'_ 1.7200 239.8024
- 2.0 2 cp_ s3e 1.7300 228.0000
- 2.0 2 cp_ s4e 1.7300 228.0000
- 2.0 2 cp_ s_ 1.7300 228.0000
- 2.0 2 cp_ si_ 1.8100 225.1676
- 2.0 2 cp_ sp_ 1.7106 320.0000
- 2.0 2 cr_ n=_ 1.2600 560.0000
- 2.0 3 cr_ n=_1 1.2600 560.0000
- 2.0 3 cr_ n=_2 1.2600 560.0000
- 2.0 3 cr_ n=_3 1.2600 560.0000
- 2.0 2 cr_ n_ 1.3200 388.0000
- 2.0 2 ct_ ct_ 1.2040 800.0000
- 2.0 2 ct_ f_ 1.3400 278.3932
- 2.0 2 ct_ h_ 1.0530 316.9016
- 2.0 2 ct_ i_ 2.0110 248.9268
- 2.0 2 ct_ n+_ 1.3820 278.3768
- 2.0 2 ct_ n3m_ 1.3820 286.8096
- 2.0 2 ct_ n4m_ 1.3820 286.8096
- 2.0 2 ct_ n=_ 1.3550 342.2448
- 2.0 3 ct_ n=_1 1.3550 342.2448
- 2.0 3 ct_ n=_2 1.3550 342.2448
- 2.0 3 ct_ n=_3 1.3550 342.2448
- 2.0 2 ct_ n_ 1.3550 289.4448
- 2.0 2 ct_ na_ 1.3820 286.8096
- 2.0 2 ct_ nt_ 1.1580 880.0000
- 2.0 2 ct_ o'_ 1.3000 318.8680
- 2.0 2 ct_ o_ 1.3130 367.8164
- 2.0 2 ct_ op_ 1.3000 346.4680
- 2.0 2 ct_ p_ 1.6700 273.4668
- 2.0 2 ct_ s'_ 1.6900 270.8344
- 2.0 2 ct_ s3e_ 1.7200 271.4328
- 2.0 2 ct_ s4e_ 1.7200 271.4328
- 2.0 2 ct_ s_ 1.7200 271.4328
- 2.0 2 ct_ si_ 1.7800 267.2964
- 2.0 2 ct_ sp_ 1.6900 256.0344
- 2.0 2 d_ d_ 0.7416 398.2392
- 2.0 2 f_ f_ 1.4170 259.0683
- 2.0 2 f_ h_ 1.0230 520.7304
- 2.0 2 f_ i_ 1.9810 174.1664
- 2.0 2 f_ n+_ 1.3520 178.0372
- 2.0 2 f_ n3m_ 1.3520 200.9852
- 2.0 2 f_ n4m_ 1.3520 200.9852
- 2.0 2 f_ n=_ 1.3250 242.1856
- 2.0 3 f_ n=_1 1.3250 242.1856
- 2.0 3 f_ n=_2 1.3250 242.1856
- 2.0 3 f_ n=_3 1.3250 242.1856
- 2.0 2 f_ n_ 1.3250 189.3856
- 2.0 2 f_ na_ 1.3520 200.9852
- 2.0 2 f_ np_ 1.3250 242.1856
- 2.0 2 f_ o'_ 1.2700 204.0505
- 2.0 2 f_ o_ 1.4180 224.0000
- 2.0 2 f_ op_ 1.2700 231.6505
- 2.0 2 f_ p_ 1.5400 230.3664
- 2.0 2 f_ s'_ 1.6600 195.3021
- 2.0 2 f_ s3e_ 1.6900 204.8184
- 2.0 2 f_ s4e_ 1.6900 204.8184
- 2.0 2 f_ s_ 1.6900 204.8184
- 2.0 2 f_ si_ 1.5870 297.3400
- 2.0 2 f_ sp_ 1.6600 180.5021
- 2.0 2 h_ h_ 0.7461 398.7301
- 2.0 2 h_ i_ 1.6940 292.0432
- 2.0 2 h_ n+_ 1.0650 461.1848
- 2.0 2 h_ n3m_ 1.0260 457.4592
- 2.0 2 h_ n4m_ 1.0260 457.4592
- 2.0 2 h_ n=_ 1.0380 551.2061
- 2.0 3 h_ n=_1 1.0380 551.2061
- 2.0 3 h_ n=_2 1.0380 551.2061
- 2.0 3 h_ n=_3 1.0380 551.2061
- 2.0 2 h_ n_ 1.0260 483.4512
- 2.0 2 h_ na_ 1.0260 457.4592
- 2.0 2 h_ np_ 1.0260 483.4512
- 2.0 2 h_ o'_ 0.9830 458.4610
- 2.0 2 h_ o_ 0.9600 493.8480
- 2.0 2 h_ op_ 0.9830 486.0610
- 2.0 2 h_ p_ 1.4300 224.0000
- 2.0 2 h_ s'_ 1.3730 316.8138
- 2.0 2 h_ s3e_ 1.3300 274.1288
- 2.0 2 h_ s4e_ 1.3300 274.1288
- 2.0 2 h_ s_ 1.3300 274.1288
- 2.0 2 h_ si_ 1.4630 288.3168
- 2.0 2 h_ sp_ 1.3730 236.5449
- 2.0 2 i_ i_ 2.6620 123.2110
- 2.0 2 i_ n+_ 2.0230 177.2764
- 2.0 2 i_ n3m_ 2.0230 184.0104
- 2.0 2 i_ n4m_ 2.0230 184.0104
- 2.0 2 i_ n=_ 1.9960 239.4972
- 2.0 3 i_ n=_1 1.9960 239.4972
- 2.0 3 i_ n=_2 1.9960 239.4972
- 2.0 3 i_ n=_3 1.9960 239.4972
- 2.0 2 i_ n_ 1.9960 186.6972
- 2.0 2 i_ na_ 2.0230 184.0104
- 2.0 2 i_ np_ 1.9960 239.4972
- 2.0 2 i_ o'_ 1.9410 213.2317
- 2.0 2 i_ o_ 1.9840 264.9868
- 2.0 2 i_ op_ 1.9410 240.8317
- 2.0 2 i_ p_ 2.3110 162.7080
- 2.0 2 i_ s'_ 2.3310 167.6272
- 2.0 2 i_ s3e_ 2.3610 167.7624
- 2.0 2 i_ s4e_ 2.3610 167.7624
- 2.0 2 i_ s_ 2.3610 167.7624
- 2.0 2 i_ si_ 2.4210 158.9664
- 2.0 2 i_ sp_ 2.3310 152.8272
- 2.0 2 n+_ n+_ 1.3940 193.5604
- 2.0 2 n+_ n3m_ 1.3940 211.1592
- 2.0 2 n+_ n4m_ 1.3940 211.1592
- 2.0 2 n+_ n=_ 1.3670 263.4360
- 2.0 3 n+_ n=_1 1.3670 263.4360
- 2.0 3 n+_ n=_2 1.3670 263.4360
- 2.0 3 n+_ n=_3 1.3670 263.4360
- 2.0 2 n+_ n_ 1.3670 210.6360
- 2.0 2 n+_ na_ 1.3940 211.1592
- 2.0 2 n+_ np_ 1.3670 263.4360
- 2.0 2 n+_ o'_ 1.3120 234.1060
- 2.0 2 n+_ o_ 1.3250 291.0020
- 2.0 2 n+_ op_ 1.3120 261.7060
- 2.0 2 n+_ p_ 1.6820 209.1536
- 2.0 2 n+_ s'_ 1.7020 198.0952
- 2.0 2 n+_ s_ 1.7320 200.1168
- 2.0 2 n+_ si_ 1.7920 206.9412
- 2.0 2 n+_ sp_ 1.7020 183.2952
- 2.0 2 n3m_ n3m_ 1.3940 220.8000
- 2.0 2 n3m_ n4m_ 1.3940 220.8000
- 2.0 2 n3m_ n=_ 1.3670 274.4968
- 2.0 3 n3m_ n=_1 1.3670 274.4968
- 2.0 3 n3m_ n=_2 1.3670 274.4968
- 2.0 3 n3m_ n=_3 1.3670 274.4968
- 2.0 2 n3m_ n_ 1.3670 221.6968
- 2.0 2 n3m_ na_ 1.3940 220.8000
- 2.0 2 n3m_ np_ 1.3670 274.4968
- 2.0 2 n3m_ o'_ 1.3120 246.5760
- 2.0 2 n3m_ o_ 1.3250 301.3500
- 2.0 2 n3m_ op_ 1.3120 274.1760
- 2.0 2 n3m_ p_ 1.6820 210.5400
- 2.0 2 n3m_ s'_ 1.7020 205.7752
- 2.0 2 n3m_ s3e_ 1.7320 206.9404
- 2.0 2 n3m_ s4e_ 1.7320 206.9404
- 2.0 2 n3m_ s_ 1.7320 206.9404
- 2.0 2 n3m_ si_ 1.7920 204.4236
- 2.0 2 n3m_ sp_ 1.7020 190.9752
- 2.0 2 n4m_ n4m_ 1.3940 220.8000
- 2.0 2 n4m_ n=_ 1.3670 274.4968
- 2.0 3 n4m_ n=_1 1.3670 274.4968
- 2.0 3 n4m_ n=_2 1.3670 274.4968
- 2.0 3 n4m_ n=_3 1.3670 274.4968
- 2.0 2 n4m_ n_ 1.3670 221.6968
- 2.0 2 n4m_ na_ 1.3940 220.8000
- 2.0 2 n4m_ np_ 1.3670 274.4968
- 2.0 2 n4m_ o'_ 1.3120 246.5760
- 2.0 2 n4m_ o_ 1.3250 301.3500
- 2.0 2 n4m_ op_ 1.3120 274.1760
- 2.0 2 n4m_ p_ 1.6820 210.5400
- 2.0 2 n4m_ s'_ 1.7020 205.7752
- 2.0 2 n4m_ s3e_ 1.7320 206.9404
- 2.0 2 n4m_ s4e_ 1.7320 206.9404
- 2.0 2 n4m_ s_ 1.7320 206.9404
- 2.0 2 n4m_ si_ 1.7920 204.4236
- 2.0 2 n4m_ sp_ 1.7020 190.9752
- 2.0 2 n=_ n=_ 1.2100 651.2000
- 2.0 2 n=_ n_ 1.3400 272.8000
- 2.0 2 n=_ na_ 1.3670 274.4968
- 2.0 2 n=_ np_ 1.3400 325.6000
- 2.0 2 n=_ o'_ 1.1600 575.8720
- 2.0 2 n=_ o_ 1.2980 354.0632
- 2.0 2 n=_ op_ 1.2850 319.9080
- 2.0 2 n=_ p_ 1.6550 272.7524
- 2.0 2 n=_ s'_ 1.5900 489.2400
- 2.0 2 n=_ s3e_ 1.7050 263.4208
- 2.0 2 n=_ s4e_ 1.7050 263.4208
- 2.0 2 n=_ s_ 1.7050 263.4208
- 2.0 2 n=_ si_ 1.7650 269.6064
- 2.0 2 n=_ sp_ 1.6750 246.2844
- 2.0 3 n=_1 n=_1 1.3400 325.6000
- 2.0 3 n=_1 n=_2 1.3400 325.6000
- 2.0 3 n=_1 n=_3 1.2100 651.2000
- 2.0 3 n=_1 n_ 1.3400 272.8000
- 2.0 3 n=_1 na_ 1.3670 274.4968
- 2.0 3 n=_1 np_ 1.3400 325.6000
- 2.0 3 n=_1 o'_ 1.2850 292.3080
- 2.0 3 n=_1 o_ 1.2980 354.0632
- 2.0 3 n=_1 op_ 1.2850 319.9080
- 2.0 3 n=_1 p_ 1.6550 272.7524
- 2.0 3 n=_1 s'_ 1.6750 261.0844
- 2.0 3 n=_1 s3e_ 1.7050 263.4208
- 2.0 3 n=_1 s4e_ 1.7050 263.4208
- 2.0 3 n=_1 s_ 1.7050 263.4208
- 2.0 3 n=_1 si_ 1.7650 269.6064
- 2.0 3 n=_1 sp_ 1.6750 246.2844
- 2.0 3 n=_2 n=_2 1.2760 488.0000
- 2.0 2 n=_2 n=_3 1.3400 325.6000
- 2.0 3 n=_2 n_ 1.3400 272.8000
- 2.0 3 n=_2 na_ 1.3670 274.4968
- 2.0 3 n=_2 np_ 1.3400 325.6000
- 2.0 3 n=_2 o'_ 1.2225 434.0900
- 2.0 3 n=_2 o_ 1.2980 354.0632
- 2.0 3 n=_2 op_ 1.2850 319.9080
- 2.0 3 n=_2 p_ 1.6550 272.7524
- 2.0 3 n=_2 s'_ 1.6325 375.1624
- 2.0 3 n=_2 s3e_ 1.7050 263.4208
- 2.0 3 n=_2 s4e_ 1.7050 263.4208
- 2.0 3 n=_2 s_ 1.7050 263.4208
- 2.0 3 n=_2 si_ 1.7650 269.6064
- 2.0 3 n=_2 sp_ 1.6750 246.2844
- 2.0 3 n=_3 n=_3 1.2100 651.2000
- 2.0 3 n=_3 n_ 1.3400 272.8000
- 2.0 3 n=_3 na_ 1.3670 274.4968
- 2.0 3 n=_3 np_ 1.3400 325.6000
- 2.0 3 n=_3 o'_ 1.1600 575.8720
- 2.0 3 n=_3 o_ 1.2980 354.0632
- 2.0 3 n=_3 op_ 1.2850 319.9080
- 2.0 3 n=_3 p_ 1.6550 272.7524
- 2.0 3 n=_3 s'_ 1.5900 489.2400
- 2.0 3 n=_3 s3e_ 1.7050 263.4208
- 2.0 3 n=_3 s4e_ 1.7050 263.4208
- 2.0 2 n=_3 s_ 1.7050 263.4208
- 2.0 3 n=_3 si_ 1.7650 269.6064
- 2.0 2 n=_3 sp_ 1.6750 246.2844
- 2.0 2 n_ n_ 1.3400 220.0000
- 2.0 2 n_ na_ 1.3670 221.6968
- 2.0 2 n_ np_ 1.3400 272.8000
- 2.0 2 n_ o'_ 1.2850 239.5080
- 2.0 2 n_ o_ 1.2980 301.2632
- 2.0 2 n_ op_ 1.2850 267.1080
- 2.0 2 n_ p_ 1.6550 219.9524
- 2.0 2 n_ s'_ 1.6750 208.2844
- 2.0 2 n_ s3e_ 1.7050 210.6208
- 2.0 2 n_ s4e_ 1.7050 210.6208
- 2.0 2 n_ s_ 1.7050 210.6208
- 2.0 2 n_ si_ 1.7650 216.8064
- 2.0 2 n_ sp_ 1.6750 193.4844
- 2.0 2 na_ na_ 1.3940 220.8000
- 2.0 2 na_ np_ 1.3670 274.4968
- 2.0 2 na_ o'_ 1.3120 246.5760
- 2.0 2 na_ o_ 1.3250 301.3500
- 2.0 2 na_ op_ 1.3120 274.1760
- 2.0 2 na_ p_ 1.6820 210.5400
- 2.0 2 na_ s'_ 1.7020 205.7752
- 2.0 2 na_ s3e_ 1.7320 206.9404
- 2.0 2 na_ s4e_ 1.7320 206.9404
- 2.0 2 na_ s_ 1.7320 206.9404
- 2.0 2 na_ si_ 1.7920 204.4236
- 2.0 2 na_ sp_ 1.7020 190.9752
- 2.0 2 np_ np_ 1.3400 408.0000
- 2.0 2 np_ o'_ 1.2850 292.3080
- 2.0 2 np_ o_ 1.2980 354.0632
- 2.0 2 np_ op_ 1.2850 319.9080
- 2.0 2 np_ p_ 1.6550 272.7524
- 2.0 2 np_ s'_ 1.6750 261.0844
- 2.0 2 np_ s3e_ 1.7050 263.4208
- 2.0 2 np_ s4e_ 1.7050 263.4208
- 2.0 2 np_ s_ 1.7050 263.4208
- 2.0 2 np_ si_ 1.7650 269.6064
- 2.0 2 np_ sp_ 1.6750 246.2844
- 2.0 2 nt_ nt_ 1.0976 1632.4955
- 2.0 2 nz_ nz_ 1.0976 1632.4955
- 2.0 2 o'_ o'_ 1.1100 484.8000
- 2.0 2 o'_ o_ 1.2430 323.1720
- 2.0 2 o'_ op_ 1.2300 272.4000
- 2.0 2 o'_ p_ 1.4800 524.0000
- 2.0 2 o'_ s'_ 1.5400 421.5188
- 2.0 2 o'_ s3e_ 1.6500 239.5744
- 2.0 2 o'_ s4e_ 1.6500 239.5744
- 2.0 2 o'_ s_ 1.5900 360.4188
- 2.0 2 o'_ si_ 1.6500 454.7464
- 2.0 2 o'_ sp_ 1.5600 341.2736
- 2.0 2 o-_ p_ 1.4800 428.0000
- 2.0 2 o_ o_ 1.2080 833.6868
- 2.0 2 o_ op_ 1.2430 350.7720
- 2.0 2 o_ p_ 1.6100 245.2000
- 2.0 2 o_ s'_ 1.6330 286.7584
- 2.0 2 o_ s3e_ 1.6930 288.0848
- 2.0 2 o_ s4e_ 1.6930 288.0848
- 2.0 2 o_ s_ 1.6930 288.0848
- 2.0 2 o_ si_ 1.6650 392.8000
- 2.0 2 o_ sp_ 1.6330 271.9584
- 2.0 2 op_ op_ 1.2300 300.0000
- 2.0 2 op_ p_ 1.6300 286.0904
- 2.0 2 op_ s'_ 1.6200 262.9744
- 2.0 2 op_ s3e_ 1.6800 266.7748
- 2.0 2 op_ s4e_ 1.6800 266.7748
- 2.0 2 op_ s_ 1.6800 266.7748
- 2.0 2 op_ si 1.5870 292.2400
- 2.0 2 op_ sp_ 1.6500 247.8440
- 2.0 2 p_ p_ 1.9700 176.0000
- 2.0 2 p_ s'_ 1.9700 255.2524
- 2.0 2 p_ s-_ 1.9800 210.9800
- 2.0 2 p_ s3e_ 2.0200 186.8792
- 2.0 2 p_ s4e_ 2.0200 186.8792
- 2.0 2 p_ s_ 2.0200 186.8792
- 2.0 2 p_ si_ 1.9170 168.2072
- 2.0 2 p_ sp_ 1.9900 175.1796
- 2.0 2 s'_ s'_ 1.9700 320.0000
- 2.0 2 s'_ s3e_ 2.0400 189.9260
- 2.0 2 s'_ s4e_ 2.0400 189.9260
- 2.0 2 s'_ s_ 2.0400 189.9260
- 2.0 2 s'_ si_ 2.0800 247.5744
- 2.0 2 s'_ sp_ 1.9900 240.0000
- 2.0 2 s3e_ s3e_ 2.0000 180.0000
- 2.0 2 s3e_ s4e_ 2.0000 180.0000
- 2.0 2 s3e_ s_ 2.1000 160.0000
- 2.0 2 s3e_ si_ 2.1300 177.2928
- 2.0 2 s3e_ sp_ 2.0400 175.1260
- 2.0 2 s4e_ s4e_ 2.0000 180.0000
- 2.0 2 s4e_ s_ 2.1000 160.0000
- 2.0 2 s4e_ si_ 2.1300 177.2928
- 2.0 2 s4e_ sp_ 2.0400 175.1260
- 2.0 2 s_ s_ 2.0547 180.0000
- 2.0 2 s_ si_ 2.1300 177.2928
- 2.0 2 s_ sp_ 2.0400 175.1260
- 2.0 2 si_ si_ 2.1900 144.0000
- 2.0 2 si_ sp_ 2.1000 167.4260
- 2.0 2 sp_ sp_ 2.0100 160.0000
-
-
-#quartic_bond cff91
-
-> E = K2 * (R - R0)^2 + K3 * (R - R0)^3 + K4 * (R - R0)^4
-
-!Ver Ref I J R0 K2 K3 K4
-!--- --- ----- ----- ------- -------- -------- --------
- 3.0 10 az oah 1.6987 330.3950 -600.3590 662.1600
- 3.0 10 az oas 1.6614 378.8170 -590.1830 419.2000
- 3.0 10 az ob 2.2643 131.8700 462.6760 650.2020
- 2.1 8 br c 1.9390 151.1370 0.0000 0.0000
- 2.1 8 c c 1.5300 299.6700 -501.7700 679.8100
- 1.0 1 c c 1.5300 299.6700 -501.7700 679.8100
- 1.0 1 c c- 1.5483 253.0800 -449.0300 457.3200
- 1.0 1 c c= 1.5060 312.3517 -582.1861 339.8971
- 1.0 1 c c=1 1.5060 312.3517 -582.1861 339.8971
- 1.0 1 c c=2 1.5060 312.3517 -582.1861 339.8971
- 2.1 8 c c_0 1.5140 312.3719 -465.8290 473.8300
- 1.0 1 c c_1 1.5202 253.7067 -423.0370 396.9000
- 2.1 8 c cl 1.7900 194.3190 0.0000 0.0000
- 1.0 1 c cp 1.5010 321.9021 -521.8208 572.1628
- 2.1 8 c f 1.3900 403.0320 0.0000 0.0000
- 2.1 8 c h 1.1010 345.0000 -691.8900 844.6000
- 1.0 1 c h 1.1010 341.0000 -691.8900 844.6000
- 1.0 1 c n 1.4520 327.1657 -547.8990 526.5000
- 1.0 1 c n+ 1.5185 293.1700 -603.7882 629.6900
- 1.1 1 c n= 1.4750 336.0000 0.0000 0.0000
- 1.1 1 c n=1 1.4750 336.0000 0.0000 0.0000
- 1.1 1 c n=2 1.4750 336.0000 0.0000 0.0000
- 2.1 7 c n_2 1.4632 319.1593 -586.3243 961.4143
- 1.0 1 c na 1.4570 365.8052 -699.6368 998.4842
- 1.0 1 c nr 1.4695 340.2400 -589.4800 854.5300
- 1.0 1 c o 1.4200 400.3954 -835.1951 1313.0142
- 2.2 7 c o_2 1.4300 326.7273 -608.5306 689.0333
- 2.1 6 c o_2 1.4457 326.7273 -608.5306 689.0333
- 2.0 5 c oz 1.4457 326.7273 -608.5306 689.0333
- 1.0 1 c s 1.8230 225.2768 -327.7057 488.9722
- 2.2 9 c si 1.8995 189.6536 -279.4210 307.5135
- 1.0 4 c sio 1.9073 157.0049 -237.7023 356.0328
- 1.0 1 c+ nr 1.3834 380.4600 -814.4300 1153.3000
- 1.0 1 c- h 1.1331 241.0600 -574.7800 853.7500
- 1.0 1 c- o- 1.2339 711.3500 -1543.9000 1858.6000
- 1.0 1 c= c= 1.3521 545.2663 -1005.6330 1225.7415
- 3.1 12 c= c=1 1.3400 543.9900 -1238.2025 1644.0282
- 1.0 1 c= c=1 1.3521 545.2663 -1005.6330 1225.7415
- 1.0 1 c= c=2 1.3521 545.2663 -1005.6330 1225.7415
- 3.1 12 c= c_1 1.4600 270.1200 -433.2519 405.3601
- 1.0 1 c= h 1.0883 365.7679 -725.5404 781.6621
- 3.1 12 c= n_2 1.3600 380.8100 -725.2168 805.6459
- 3.1 12 c=1 c=2 1.4400 304.9700 -519.7458 516.7039
- 1.0 1 c=1 h 1.0883 365.7679 -725.5404 781.6621
- 3.1 12 c=2 c=2 1.3400 543.9900 -1238.2025 1644.0282
- 3.1 12 c=2 c_1 1.4600 270.1200 -433.2519 405.3601
- 1.0 1 c=2 h 1.0883 365.7679 -725.5404 781.6621
- 2.1 8 c=2 o= 1.1600 1112.0000 0.0000 0.0000
- 2.1 8 c=2 s' 1.5526 567.3600 0.0000 0.0000
- 2.1 8 c_0 cp 1.4890 339.3574 -655.7236 670.2362
- 2.1 8 c_0 h 1.1220 304.8631 -623.3705 700.2828
- 2.1 8 c_0 o_1 1.2160 823.7948 -1878.7940 2303.5311
- 2.1 6 c_1 cp 1.4890 339.3574 -655.7236 670.2362
- 1.0 1 c_1 h 1.1110 325.5717 -632.1990 726.0003
- 1.0 1 c_1 n 1.4160 359.1591 -558.4730 1146.3810
- 2.1 8 c_1 n_2 1.3660 390.6783 -768.3798 923.2418
- 1.0 1 c_1 o 1.3649 368.7309 -832.4784 1274.0231
- 2.1 6 c_1 o_1 1.2020 851.1403 -1918.4882 2160.7659
- 1.0 1 c_1 o_1 1.2195 820.7018 -1875.1000 2303.7600
- 2.1 6 c_1 o_2 1.3683 367.1481 -794.7908 1055.2319
- 2.1 7 c_2 n_2 1.3580 440.6783 -828.3798 1423.2418
- 2.1 7 c_2 o_1 1.2063 854.2903 -1922.3407 2101.6824
- 2.1 7 c_2 o_2 1.3598 391.3310 -788.5655 1212.3812
- 3.1 12 cl p= 2.0378 158.7770 -239.1290 210.0844
- 2.1 8 cp cp 1.4170 470.8361 -627.6179 1327.6345
- 2.0 5 cp cp 1.3823 476.2720 -869.7532 1281.3640
- 1.0 1 cp cp 1.4314 356.0904 -627.6179 1327.6345
- 2.1 8 cp h 1.0982 372.8251 -803.4526 894.3173
- 2.0 5 cp h 1.0731 374.9058 -799.8437 899.9151
- 2.1 7 cp n_2 1.4390 344.0452 -652.1208 1022.2242
- 1.0 1 cp nh 1.3749 477.5202 -848.5592 1022.3909
- 1.0 1 cp nn 1.3912 447.0438 -784.5346 886.1671
- 1.0 1 cp np 1.3485 508.8587 -977.6914 1772.5134
- 1.0 1 cp o 1.3768 428.8798 -738.2351 1114.9655
- 2.1 6 cp o_2 1.4098 387.9119 -715.9186 660.2442
- 1.0 1 cp op 1.3597 547.5169 -834.0665 544.3090
- 2.0 5 cp oz 1.3828 387.9119 -715.9186 660.2442
- 3.1 12 cp p= 1.7886 197.7015 -332.2507 325.7157
- 2.2 9 cp si 1.8634 233.2433 -276.8692 161.6659
- 1.0 1 cp sp 1.7053 364.2568 -457.7758 291.1498
- 1.1 2 cr n= 1.2600 560.0000 0.0000 0.0000
- 1.1 1 cr n=1 1.2600 560.0000 0.0000 0.0000
- 1.1 1 cr n=2 1.2600 560.0000 0.0000 0.0000
- 1.1 2 cr nr 1.3200 388.0000 0.0000 0.0000
- 2.0 5 cz oo 1.1953 854.2903 -1922.3407 2301.6824
- 2.0 5 cz oz 1.3398 391.3310 -788.5655 1212.3812
- 1.0 4 f f 1.4200 330.3795 -647.0052 760.1593
- 1.0 4 f h* 0.9170 695.3795 -1736.0052 2430.1593
- 3.1 12 f p= 1.5632 379.1441 -882.3835 1197.9185
- 2.1 8 h h 0.7414 414.0000 0.0000 0.0000
- 3.1 12 h p= 1.3861 285.2043 -575.6851 677.8456
- 1.0 1 h s 1.3261 275.1123 -531.3181 562.9630
- 2.2 9 h si 1.4783 202.7798 -305.3603 280.2685
- 1.0 4 h sio 1.4802 187.1010 -280.7306 258.8998
- 1.0 1 h* n 1.0100 462.7500 -1053.6300 1545.7570
- 3.1 12 h* n= 1.0025 540.1120 -1500.2952 2431.0081
- 1.0 1 h* na 1.0060 466.7400 -1073.6018 1251.1056
- 1.0 1 h* nh 1.0053 463.9230 -1050.8070 1284.7262
- 1.0 1 h* nn 1.0012 465.8608 -1066.2360 1496.5647
- 1.0 1 h* nr 1.0023 462.3900 -1044.6000 1468.7000
- 1.0 1 h* o 0.9650 532.5062 -1282.9050 2004.7658
- 1.2 3 h* o* 0.9700 563.2800 -1428.2200 1902.1200
- 1.0 4 h* osi 0.9494 540.3633 -1311.8663 2132.4446
- 1.0 1 h+ n+ 1.0119 448.6300 -963.1917 1248.4000
- 3.0 10 hb ob 0.9513 665.5370 -1616.9700 2259.4700
- 1.1 2 hi nh 1.0053 463.9230 -1050.8070 1284.7262
- 2.1 7 hn2 n_2 0.9959 495.8294 -1092.7239 1441.1290
- 2.1 6 ho2 o_2 0.9520 534.2994 -1287.1937 1889.1396
- 2.0 5 ho2 oz 0.9520 534.2994 -1287.1937 1889.1396
- 3.0 10 hoa oah 0.9421 719.2330 -1606.4200 2199.7200
- 3.0 10 hos osh 0.9457 702.8730 -1531.8700 1814.8300
- 3.1 12 n p= 1.6580 329.1660 -713.7949 902.9188
- 3.1 12 n= p= 1.5880 429.1660 -751.4047 767.4308
- 1.0 1 nh np 1.3204 646.7598 -1639.8800 6799.7099
- 1.0 1 np np 1.3121 513.0111 -873.6366 1634.3437
- 2.1 8 nz nz 1.0977 1652.4000 0.0000 0.0000
- 3.1 12 o p= 1.6090 333.0981 -726.6232 924.6198
- 2.1 8 o= o= 1.2074 847.4400 0.0000 0.0000
- 2.1 8 o= s' 1.4308 743.7600 0.0000 0.0000
- 3.0 10 oas sz 1.5923 392.6680 -1004.4800 3452.8601
- 3.0 10 ob sz 1.6446 393.6690 -989.8420 1461.9800
- 3.0 10 osh sz 1.6125 420.0240 -845.6110 1438.6300
- 1.0 4 osi sio 1.6562 306.1232 -517.3424 673.7067
- 3.0 10 oss sz 1.6155 325.4430 -943.3640 1454.6700
- 1.0 1 s s 2.0559 197.6560 -196.1366 644.4103
- 2.2 9 si si 2.3384 114.2164 -140.4212 80.7084
-
-
-#quadratic_angle cff91_auto
-
-> E = K2 * (Theta - Theta0)^2
-
-!Ver Ref I J K Theta0 K2
-!--- --- ----- ----- ----- -------- -------
- 2.0 2 * c'_ * 120.0000 65.0000
- 2.0 2 *1 c'_ si_ 120.0000 34.6000
- 2.0 2 *2 c'_ h_ 110.0000 55.0000
- 2.0 2 *3 c'_ f_ 120.0000 99.0000
- 2.0 2 *4 c'_ s'_ 123.0000 80.0000
- 2.0 2 *5 c'_ s3e_ 120.0000 40.0000
- 2.0 2 *5 c'_ s4e_ 120.0000 40.0000
- 2.0 2 *5 c'_ s_ 120.0000 40.0000
- 2.0 2 *6 c'_ o'_ 120.0000 68.0000
- 2.0 2 *7 c'_ o_ 110.0000 122.0000
- 2.0 2 *8 c'_ n3m_ 120.0000 53.5000
- 2.0 2 *8 c'_ n4m_ 120.0000 53.5000
- 2.0 2 *8 c'_ n_ 120.0000 53.5000
- 2.0 2 *9 c'_ c3m_ 120.0000 40.0000
- 2.0 2 *9 c'_ c4m_ 120.0000 40.0000
- 2.0 2 *9 c'_ c_ 120.0000 40.0000
- 2.0 2 c_ c'_ c_ 115.0000 40.0000
- 2.0 2 c_ c'_ n3m_ 114.0000 82.0000
- 2.0 2 c_ c'_ n4m_ 114.0000 82.0000
- 2.0 2 c_ c'_ n_ 114.0000 82.0000
- 2.0 2 h_ c'_ h_ 117.0200 26.3900
- 2.0 2 h_ c'_ o'_ 120.0000 55.0000
- 2.0 2 n3m_ c'_ o'_ 125.0000 145.0000
- 2.0 2 n4m_ c'_ o'_ 123.0000 145.0000
- 2.0 2 n_ c'_ n_ 120.0000 102.0000
- 2.0 2 n_ c'_ o'_ 123.0000 145.0000
- 2.0 2 o'_ c'_ o_ 123.0000 145.0000
- 2.0 2 * c3m_ * 109.5000 60.0000
- 2.0 2 *1 c3m_ si_ 112.3000 34.6000
- 2.0 2 *2 c3m_ h_ 109.5000 44.0000
- 2.0 2 *3 c3m_ f_ 107.8000 95.0000
- 2.0 2 *4 c3m_ s'_ 109.5000 62.0000
- 2.0 2 *4 c3m_ s3e_ 109.5000 62.0000
- 2.0 2 *4 c3m_ s4e_ 109.5000 62.0000
- 2.0 2 *4 c3m_ s_ 109.5000 62.0000
- 2.0 2 *5 c3m_ o'_ 109.5000 70.0000
- 2.0 2 *5 c3m_ o3e_ 109.5000 70.0000
- 2.0 2 *5 c3m_ o4e_ 109.5000 70.0000
- 2.0 2 *5 c3m_ o_ 109.5000 70.0000
- 2.0 2 *6 c3m_ n3m_ 109.5000 50.0000
- 2.0 2 *6 c3m_ n4m_ 109.5000 50.0000
- 2.0 2 *6 c3m_ n_ 109.5000 50.0000
- 2.0 2 *7 c3m_ c3m_ 109.5000 46.0000
- 2.0 2 *7 c3m_ c4m_ 109.5000 46.0000
- 2.0 2 *7 c3m_ c_ 109.5000 46.0000
- 2.0 2 c3m_ c3m_ c3m_ 60.0000 46.0000
- 2.0 2 c3m_ c3m_ n3m_ 60.0000 50.0000
- 2.0 2 c3m_ c3m_ n_ 112.0000 50.0000
- 2.0 2 c3m_ c3m_ o3e_ 60.0000 70.0000
- 2.0 2 c3m_ c3m_ s3e_ 60.0000 62.0000
- 2.0 2 c4m_ c3m_ n_ 112.0000 50.0000
- 2.0 2 c_ c3m_ n_ 112.0000 50.0000
- 2.0 2 f_ c3m_ h_ 107.1000 62.0000
- 2.0 2 n3m_ c3m_ n3m_ 60.0000 50.0000
- 2.0 2 s3e_ c3m_ s3e_ 60.0000 62.0000
- 2.0 2 * c4m_ * 109.5000 60.0000
- 2.0 2 *1 c4m_ si_ 112.3000 34.6000
- 2.0 2 *2 c4m_ h_ 109.5000 44.0000
- 2.0 2 *3 c4m_ f_ 107.8000 95.0000
- 2.0 2 *4 c4m_ s'_ 109.5000 62.0000
- 2.0 2 *4 c4m_ s3e_ 109.5000 62.0000
- 2.0 2 *4 c4m_ s4e_ 109.5000 62.0000
- 2.0 2 *4 c4m_ s_ 109.5000 62.0000
- 2.0 2 *5 c4m_ o'_ 109.5000 70.0000
- 2.0 2 *5 c4m_ o3e_ 109.5000 70.0000
- 2.0 2 *5 c4m_ o4e_ 109.5000 70.0000
- 2.0 2 *5 c4m_ o_ 109.5000 70.0000
- 2.0 2 *6 c4m_ n3m_ 109.5000 50.0000
- 2.0 2 *6 c4m_ n4m_ 109.5000 50.0000
- 2.0 2 *6 c4m_ n_ 109.5000 50.0000
- 2.0 2 *7 c4m_ c3m_ 109.5000 46.0000
- 2.0 2 *7 c4m_ c4m_ 109.5000 46.0000
- 2.0 2 *7 c4m_ c_ 109.5000 46.0000
- 2.0 2 c3m_ c4m_ n_ 112.0000 50.0000
- 2.0 2 c4m_ c4m_ c4m_ 95.0000 46.0000
- 2.0 2 c4m_ c4m_ n4m_ 88.3400 50.0000
- 2.0 2 c4m_ c4m_ n_ 112.0000 50.0000
- 2.0 2 c4m_ c4m_ o4e_ 91.8400 70.0000
- 2.0 2 c4m_ c4m_ o_ 121.0000 46.0000
- 2.0 2 c4m_ c4m_ s4e_ 94.5900 62.0000
- 2.0 2 c_ c4m_ n_ 112.0000 50.0000
- 2.0 2 f_ c4m_ h_ 107.1000 62.0000
- 2.0 2 n4m_ c4m_ n4m_ 88.4000 50.0000
- 2.0 2 n4m_ c4m_ o4m_ 90.0000 70.0000
- 2.0 2 n4m_ c4m_ s4m_ 89.0000 62.0000
- 2.0 2 o4e_ c4m_ o4e_ 90.0000 70.0000
- 2.0 2 o4e_ c4m_ s4e_ 89.0000 70.0000
- 2.0 2 s4e_ c4m_ s4e_ 91.0000 62.0000
- 2.0 2 * c=_ * 120.0000 60.0000
- 2.0 2 *1 c=_ si_ 120.0000 34.6000
- 2.0 2 *2 c=_ h_ 120.0000 37.5000
- 2.0 2 *3 c=_ f_ 120.0000 96.0000
- 2.0 2 *4 c=_ s'_ 120.0000 40.0000
- 2.0 2 *4 c=_ s3e_ 120.0000 40.0000
- 2.0 2 *4 c=_ s4e_ 120.0000 40.0000
- 2.0 2 *4 c=_ s_ 120.0000 40.0000
- 2.0 2 *5 c=_ o'_ 120.0000 68.0000
- 2.0 2 *5 c=_ o_ 120.0000 68.0000
- 2.0 2 *6 c=_ n3m_ 120.0000 90.0000
- 2.0 2 *6 c=_ n4m_ 120.0000 90.0000
- 2.0 2 *6 c=_ n_ 120.0000 90.0000
- 2.0 2 *7 c=_ c3m_ 120.0000 36.2000
- 2.0 2 *7 c=_ c4m_ 120.0000 36.2000
- 2.0 2 *7 c=_ c_ 120.0000 36.2000
- 2.0 2 * c_ * 109.5000 60.0000
- 2.0 2 *1 c_ si_ 112.3000 34.6000
- 2.0 2 *2 c_ h_ 109.5000 44.0000
- 2.0 2 *3 c_ f_ 107.8000 95.0000
- 2.0 2 *4 c_ s'_ 109.5000 62.0000
- 2.0 2 *4 c_ s3m_ 109.5000 62.0000
- 2.0 2 *4 c_ s4m_ 109.5000 62.0000
- 2.0 2 *4 c_ s_ 109.5000 62.0000
- 2.0 2 *5 c_ o_ 109.5000 70.0000
- 2.0 2 *6 c_ n3m_ 109.5000 50.0000
- 2.0 2 *6 c_ n4m_ 109.5000 50.0000
- 2.0 2 *6 c_ n_ 109.5000 50.0000
- 2.0 2 *7 c_ c3m_ 109.5000 46.0000
- 2.0 2 *7 c_ c4m_ 109.5000 46.0000
- 2.0 2 *7 c_ c_ 109.5000 46.0000
- 2.0 2 c3m_ c_ n_ 114.0000 50.0000
- 2.0 2 c4m_ c_ n_ 114.0000 50.0000
- 2.0 2 c_ c_ n3m_ 114.0000 50.0000
- 2.0 2 c_ c_ n4m_ 114.0000 50.0000
- 2.0 2 c_ c_ n_ 114.0000 50.0000
- 2.0 2 c_ c_ o_ 110.5000 46.0000
- 2.0 2 c_ c_ s_ 115.0000 46.0000
- 2.0 2 f_ c_ h_ 107.1000 62.0000
- 2.0 2 * cp_ * 120.0000 65.0000
- 2.0 2 *1 cp_ si_ 120.0000 34.6000
- 2.0 2 *2 cp_ h_ 120.0000 37.0000
- 2.0 2 *3 cp_ f_ 120.0000 99.0000
- 2.0 2 *4 cp_ s'_ 120.0000 60.0000
- 2.0 2 *4 cp_ s3e_ 120.0000 89.0000
- 2.0 2 *4 cp_ s4e_ 120.0000 89.0000
- 2.0 2 *4 cp_ s_ 120.0000 89.0000
- 2.0 2 *5 cp_ o'_ 120.0000 60.0000
- 2.0 2 *5 cp_ o_ 120.0000 60.0000
- 2.0 2 *6 cp_ n3m_ 120.0000 102.0000
- 2.0 2 *6 cp_ n4m_ 120.0000 102.0000
- 2.0 2 *6 cp_ n_ 120.0000 102.0000
- 2.0 2 *7 cp_ c3m_ 120.0000 80.0000
- 2.0 2 *7 cp_ c4m_ 120.0000 80.0000
- 2.0 2 *7 cp_ c_ 120.0000 80.0000
- 2.0 2 c_ cp_ s_ 114.0000 89.0000
- 2.0 2 * ct_ * 180.0000 200.0000
- 2.0 2 * n3m_ * 109.0000 80.0000
- 2.0 2 *1 n3m_ si_ 109.0000 41.6000
- 2.0 2 *2 n3m_ f_ 109.0000 80.0000
- 2.0 2 *3 n3m_ h_ 110.0000 41.6000
- 2.0 2 *4 n3m_ s'_ 114.0000 80.0000
- 2.0 2 *5 n3m_ s3e_ 109.0000 80.0000
- 2.0 2 *5 n3m_ s4e_ 109.0000 80.0000
- 2.0 2 *5 n3m_ s_ 109.0000 80.0000
- 2.0 2 *6 n3m_ o'_ 114.0000 80.0000
- 2.0 2 *7 n3m_ o_ 109.0000 80.0000
- 2.0 2 *8 n3m_ n3m_ 109.0000 80.0000
- 2.0 2 *8 n3m_ n4m_ 109.0000 80.0000
- 2.0 2 *8 n3m_ n_ 109.0000 80.0000
- 2.0 2 *9 n3m_ c_ 114.0000 80.0000
- 2.0 2 c3m_ n3m_ c3m_ 60.0000 80.0000
- 2.0 2 c3m_ n3m_ c_ 113.0000 80.0000
- 2.0 2 c3m_ n3m_ h_ 110.0000 41.6000
- 2.0 2 * n4m_ * 109.0000 80.0000
- 2.0 2 *1 n4m_ si_ 109.0000 41.6000
- 2.0 2 *2 n4m_ f_ 109.0000 80.0000
- 2.0 2 *3 n4m_ h_ 110.0000 41.6000
- 2.0 2 *4 n4m_ s'_ 114.0000 80.0000
- 2.0 2 *5 n4m_ s3e_ 109.0000 80.0000
- 2.0 2 *5 n4m_ s4e_ 109.0000 80.0000
- 2.0 2 *5 n4m_ s_ 109.0000 80.0000
- 2.0 2 *6 n4m_ o'_ 114.0000 80.0000
- 2.0 2 *7 n4m_ o_ 109.0000 80.0000
- 2.0 2 *8 n4m_ n3m_ 109.0000 80.0000
- 2.0 2 *8 n4m_ n4m_ 109.0000 80.0000
- 2.0 2 *8 n4m_ n_ 109.0000 80.0000
- 2.0 2 *9 n4m_ c_ 110.0000 80.0000
- 2.0 2 c4m_ n4m_ c4m_ 91.3800 80.0000
- 2.0 2 c4m_ n4m_ h_ 110.0000 41.6000
- 2.0 2 * n_ * 120.0000 50.0000
- 2.0 2 *1 n_ si_ 120.0000 35.0000
- 2.0 2 *2 n_ f_ 120.0000 50.0000
- 2.0 2 *3 n_ h_ 122.0000 35.0000
- 2.0 2 *4 n_ s'_ 120.0000 70.0000
- 2.0 2 *5 n_ s3e_ 120.0000 50.0000
- 2.0 2 *5 n_ s4e_ 120.0000 50.0000
- 2.0 2 *5 n_ s_ 120.0000 50.0000
- 2.0 2 *6 n_ o'_ 120.0000 80.0000
- 2.0 2 *7 n_ o_ 120.0000 50.0000
- 2.0 2 *8 n_ n_ 120.0000 50.0000
- 2.0 2 *9 n_ c3m_ 120.0000 50.0000
- 2.0 2 *9 n_ c4m_ 120.0000 50.0000
- 2.0 2 *9 n_ c_ 120.0000 50.0000
- 2.0 2 * na_ * 109.0000 80.0000
- 2.0 2 *1 na_ si_ 109.0000 41.6000
- 2.0 2 *2 na_ f_ 109.0000 80.0000
- 2.0 2 *3 na_ h_ 110.0000 41.6000
- 2.0 2 *4 na_ s'_ 114.0000 80.0000
- 2.0 2 *5 na_ s3e_ 109.0000 80.0000
- 2.0 2 *5 na_ s4e_ 109.0000 80.0000
- 2.0 2 *5 na_ s_ 109.0000 80.0000
- 2.0 2 *6 na_ o'_ 114.0000 80.0000
- 2.0 2 *7 na_ o_ 109.0000 80.0000
- 2.0 2 *8 na_ n3m_ 109.0000 80.0000
- 2.0 2 *8 na_ n4m_ 109.0000 80.0000
- 2.0 2 *8 na_ n_ 109.0000 80.0000
- 2.0 2 *9 na_ c3m_ 109.0000 80.0000
- 2.0 2 *9 na_ c4m_ 109.0000 80.0000
- 2.0 2 *9 na_ c_ 109.0000 80.0000
- 2.0 2 * np_ * 120.0000 75.0000
- 2.0 2 *1 np_ si_ 120.0000 27.5000
- 2.0 2 *2 np_ f_ 120.0000 75.0000
- 2.0 2 *3 np_ h_ 120.0000 27.5000
- 2.0 2 *4 np_ s'_ 120.0000 75.0000
- 2.0 2 *4 np_ s3e_ 120.0000 75.0000
- 2.0 2 *4 np_ s4e_ 120.0000 75.0000
- 2.0 2 *4 np_ s_ 120.0000 75.0000
- 2.0 2 *5 np_ o'_ 120.0000 75.0000
- 2.0 2 *5 np_ o_ 120.0000 75.0000
- 2.0 2 *6 np_ n_ 120.0000 75.0000
- 2.0 2 *7 np_ c3m_ 120.0000 75.0000
- 2.0 2 *7 np_ c4m_ 120.0000 75.0000
- 2.0 2 *7 np_ c_ 120.0000 75.0000
- 2.0 2 * nt_ * 180.0000 50.0000
- 2.0 2 h_ o*_ h_ 104.5000 50.0000
- 2.0 2 c3m_ o3e_ c3m_ 58.9580 60.0000
- 2.0 2 c4m_ o4e_ c4m_ 91.7370 60.0000
- 2.0 2 * o_ * 109.5000 60.0000
- 2.0 2 *1 o_ si_ 124.1000 56.4000
- 2.0 2 *2 o_ h_ 109.0000 58.5000
- 2.0 2 *3 o_ f_ 109.5000 60.0000
- 2.0 2 *4 o_ s'_ 109.5000 60.0000
- 2.0 2 *4 o_ s3e_ 109.5000 60.0000
- 2.0 2 *4 o_ s4e_ 109.5000 60.0000
- 2.0 2 *4 o_ s_ 109.5000 60.0000
- 2.0 2 *5 o_ o'_ 109.5000 60.0000
- 2.0 2 *5 o_ o_ 109.5000 60.0000
- 2.0 2 *6 o_ n3m_ 120.0000 72.0000
- 2.0 2 *6 o_ n4m_ 120.0010 72.0000
- 2.0 2 *6 o_ n_ 120.0000 72.0000
- 2.0 2 *7 o_ c3m_ 109.5000 60.0000
- 2.0 2 *7 o_ c4m_ 109.5000 60.0000
- 2.0 2 *7 o_ c_ 109.5000 60.0000
- 2.0 2 si o_ si_ 149.8000 31.1000
- 2.0 2 * op_ * 108.0000 75.0000
- 2.0 2 *1 op_ si_ 106.0000 27.5000
- 2.0 2 * p_ * 109.5000 45.0000
- 2.0 2 *1 p_ si_ 109.5000 30.0000
- 2.0 2 *2 p_ h_ 109.5000 45.0000
- 2.0 2 *3 p_ f_ 109.5000 45.0000
- 2.0 2 *4 p_ s'_ 120.0000 100.0000
- 2.0 2 *5 p_ s_ 109.5000 45.0000
- 2.0 2 *6 p_ o'_ 120.0000 110.0000
- 2.0 2 *7 p_ o_ 109.5000 45.0000
- 2.0 2 *8 p_ n_ 109.5000 45.0000
- 2.0 2 *9 p_ c3m_ 109.5000 45.0000
- 2.0 2 *9 p_ c4m_ 109.5000 45.0000
- 2.0 2 *9 p_ c_ 109.5000 45.0000
- 2.0 2 * s3e_ * 109.5000 75.0000
- 2.0 2 *1 s3e_ si_ 109.5000 48.0000
- 2.0 2 *2 s3e_ h_ 112.0000 31.8000
- 2.0 2 *3 s3e_ f_ 109.5000 75.0000
- 2.0 2 *4 s3e_ s'_ 109.5000 75.0000
- 2.0 2 *4 s3e_ s3e_ 103.5000 75.0000
- 2.0 2 *4 s3e_ s4e_ 103.5000 75.0000
- 2.0 2 *4 s3e_ s_ 109.5000 75.0000
- 2.0 2 *5 s3e_ o'_ 113.1000 42.3000
- 2.0 2 *5 s3e_ o_ 113.1000 42.3000
- 2.0 2 *6 s3e_ n3m_ 113.1000 42.3000
- 2.0 2 *6 s3e_ n4m_ 113.1000 42.3000
- 2.0 2 *6 s3e_ n_ 113.1000 42.3000
- 2.0 2 *7 s3e_ c3m_ 99.0000 58.0000
- 2.0 2 *7 s3e_ c4m_ 99.0000 58.0000
- 2.0 2 *7 s3e_ c_ 99.0000 58.0000
- 2.0 2 c3m_ s3e_ c3m_ 44.5000 58.0000
- 2.0 2 * s4e_ * 109.5000 75.0000
- 2.0 2 *1 s4e_ si_ 109.5000 48.0000
- 2.0 2 *2 s4e_ h_ 112.0000 31.8000
- 2.0 2 *3 s4e_ f_ 109.5000 75.0000
- 2.0 2 *4 s4e_ s'_ 109.5000 75.0000
- 2.0 2 *4 s4e_ s3e_ 103.5000 75.0000
- 2.0 2 *4 s4e_ s4e_ 103.5000 75.0000
- 2.0 2 *4 s4e_ s_ 109.5000 75.0000
- 2.0 2 *5 s4e_ o'_ 113.1000 42.3000
- 2.0 2 *5 s4e_ o_ 113.1000 42.3000
- 2.0 2 *6 s4e_ n3m_ 113.1000 42.3000
- 2.0 2 *6 s4e_ n4m_ 113.1000 42.3000
- 2.0 2 *6 s4e_ n_ 113.1000 42.3000
- 2.0 2 *7 s4e_ c3m_ 99.0000 58.0000
- 2.0 2 *7 s4e_ c4m_ 99.0000 58.0000
- 2.0 2 *7 s4e_ c_ 99.0000 58.0000
- 2.0 2 c4m_ s4e_ c4m_ 85.9200 58.0000
- 2.0 2 * s_ * 109.5000 50.0000
- 2.0 2 *1 s_ si_ 109.5000 48.0000
- 2.0 2 *2 s_ h_ 112.0000 31.8000
- 2.0 2 *3 s_ f_ 109.5000 75.0000
- 2.0 2 *4 s_ s'_ 109.5000 75.0000
- 2.0 2 *4 s_ s3e_ 103.5000 75.0000
- 2.0 2 *4 s_ s4e_ 103.5000 75.0000
- 2.0 2 *4 s_ s_ 103.5000 75.0000
- 2.0 2 *5 s_ o'_ 113.1000 42.3000
- 2.0 2 *5 s_ o_ 113.1000 42.3000
- 2.0 2 *6 s_ n3m_ 113.1000 42.3000
- 2.0 2 *6 s_ n4m_ 113.1000 42.3000
- 2.0 2 *6 s_ n_ 113.1000 42.3000
- 2.0 2 *7 s_ c3m_ 99.0000 58.0000
- 2.0 2 *7 s_ c4m_ 99.0000 58.0000
- 2.0 2 *7 s_ c_ 102.0000 58.0000
- 2.0 2 * si_ * 113.5000 44.4000
- 2.0 2 *1 si_ si_ 113.4000 33.3000
- 2.0 2 *2 si_ h_ 112.0000 31.8000
- 2.0 2 *3 si_ f_ 117.3000 44.1000
- 2.0 2 *4 si_ s_ 113.1000 42.3000
- 2.0 2 *5 si_ o_ 113.1000 42.3000
- 2.0 2 *6 si_ n_ 113.5000 44.4000
- 2.0 2 *7 si_ c3m_ 113.5000 44.4000
- 2.0 2 *7 si_ c4m_ 113.5000 44.4000
- 2.0 2 *7 si_ c_ 113.5000 44.4000
- 2.0 2 * sp_ * 92.5670 120.0000
- 2.0 2 *1 sp_ si_ 96.0000 48.0000
- 2.0 2 *2 sp_ h_ 96.0000 48.0000
- 2.0 2 *3 sp_ f_ 92.5670 126.5060
- 2.0 2 *4 sp_ s'_ 92.5670 126.5060
- 2.0 2 *4 sp_ s_ 92.5670 126.5060
- 2.0 2 *5 sp_ o'_ 92.5670 126.5060
- 2.0 2 *5 sp_ o_ 92.5670 126.5060
- 2.0 2 *6 sp_ n_ 92.5670 126.5060
- 2.0 2 *7 sp_ c3m_ 92.5670 126.5060
- 2.0 2 *7 sp_ c4m_ 92.5670 126.5060
- 2.0 2 *7 sp_ c_ 92.5670 126.5060
-
-
-#quartic_angle cff91
-
-> Delta = Theta - Theta0
-> E = K2 * Delta^2 + K3 * Delta^3 + K4 * Delta^4
-
-!Ver Ref I J K Theta0 K2 K3 K4
-!--- --- ----- ----- ----- -------- -------- -------- --------
- 3.0 10 oah az oah 119.5540 56.2161 67.5146 75.6704
- 3.0 10 oah az oas 135.8500 1.5716 -23.2602 24.2341
- 3.0 10 oah az ob 96.9383 41.2978 -101.1850 180.8230
- 3.0 10 oas az oas 114.1500 112.9470 -37.6330 22.7467
- 3.0 10 oas az ob 97.0360 73.0531 -31.9551 5.5982
- 3.0 10 ob az ob 97.0360 73.0531 -31.9551 5.5982
- 2.1 8 br c br 109.6985 71.9700 0.0000 0.0000
- 2.1 8 br c c 109.1026 64.7730 0.0000 0.0000
- 2.1 8 br c cl 111.6408 71.9700 0.0000 0.0000
- 2.1 8 br c f 109.1026 71.9700 0.0000 0.0000
- 2.1 8 br c h 106.9999 46.0608 0.0000 0.0000
- 1.0 1 c c c 112.6700 39.5160 -7.4430 -9.5583
- 1.0 1 c c c- 104.4900 31.3750 -4.4023 -6.5271
- 1.0 1 c c c= 111.7600 45.7026 -10.6396 -9.9121
- 1.0 1 c c c=1 111.7600 45.7026 -10.6396 -9.9121
- 1.0 1 c c c=2 111.7600 45.7026 -10.6396 -9.9121
- 1.0 1 c c c_0 108.4000 43.9594 -8.3924 -9.3379
- 2.1 8 c c c_1 108.5295 51.9747 -9.4851 -10.9985
- 2.1 8 c c cl 107.0000 61.1745 0.0000 0.0000
- 1.3 1 c c cp 108.4000 43.9594 -8.3924 -9.3379
- 2.1 8 c c f 109.2000 68.3715 0.0000 0.0000
- 1.0 1 c c h 110.7700 41.4530 -10.6040 5.1290
- 1.0 1 c c n 114.3018 42.6589 -10.5464 -9.3243
- 1.0 1 c c n+ 112.1300 66.4520 4.8694 37.7860
- 1.1 1 c c n= 117.2847 55.4431 0.0000 0.0000
- 2.1 7 c c n_2 109.8300 76.8966 -48.7334 18.0162
- 1.0 1 c c na 111.9100 60.7147 -13.3366 -13.0785
- 1.0 1 c c nr 117.3500 55.0400 0.0000 0.0000
- 1.0 1 c c o 111.2700 54.5381 -8.3642 -13.0838
- 2.1 6 c c o_2 107.4100 63.3907 -13.4513 1.6650
- 2.0 5 c c oz 105.4100 63.3907 -13.4513 0.0000
- 1.0 1 c c s 112.5642 47.0276 -10.6790 -10.1687
- 2.2 9 c c si 112.6700 39.5160 -7.4430 0.0000
- 1.0 1 c- c h 109.6700 37.9190 -7.3877 -8.0694
- 1.3 1 c- c n 100.5663 52.0966 -5.2642 -10.7045
- 1.0 1 c= c c= 113.0100 44.2251 -10.2683 -9.5886
- 1.0 1 c= c c=1 113.0100 44.2251 -10.2683 -9.5886
- 1.0 1 c= c c=2 113.0100 44.2251 -10.2683 -9.5886
- 1.0 1 c= c h 110.0600 41.2784 -14.2963 5.2229
- 1.0 1 c=1 c c=1 113.0100 44.2251 -10.2683 -9.5886
- 1.0 1 c=1 c c=2 113.0100 44.2251 -10.2683 -9.5886
- 1.0 1 c=1 c h 110.0600 41.2784 -14.2963 5.2229
- 1.0 1 c=2 c c=2 113.0100 44.2251 -10.2683 -9.5886
- 1.0 1 c=2 c h 110.0600 41.2784 -14.2963 5.2229
- 1.0 1 c_0 c cp 108.4000 43.9594 -8.3924 -9.3379
- 1.0 1 c_0 c h 107.8594 38.0833 -17.5074 0.0000
- 1.0 1 c_0 c o 106.1764 74.4143 -12.6018 -48.7850
- 2.1 8 c_1 c h 107.7336 40.6099 -28.8121 0.0000
- 1.0 1 c_1 c n 100.5663 52.0966 -5.2642 -10.7045
- 1.3 1 c_1 c n+ 100.5663 52.0966 -5.2642 -10.7045
- 2.1 8 cl c cl 111.6408 71.9700 0.0000 0.0000
- 2.1 8 cl c f 109.1026 71.9700 0.0000 0.0000
- 2.1 8 cl c h 107.9968 51.0987 0.0000 0.0000
- 1.5 4 cp c cp 111.0000 44.3234 -9.4454 0.0000
- 1.0 1 cp c h 111.0000 44.3234 -9.4454 0.0000
- 2.1 8 f c f 109.1026 71.9700 0.0000 0.0000
- 2.1 8 f c h 108.5010 57.5760 0.0000 0.0000
- 1.0 1 h c h 107.6600 39.6410 -12.9210 -2.4318
- 1.0 1 h c n 108.9372 57.4010 2.9374 0.0000
- 1.0 1 h c n+ 105.8500 72.2630 -28.1923 0.0000
- 1.1 1 h c n= 107.4989 62.7484 0.0000 0.0000
- 1.1 1 h c n=1 107.4989 62.7484 0.0000 0.0000
- 1.1 1 h c n=2 107.4989 62.7484 0.0000 0.0000
- 2.1 7 h c n_2 108.5330 66.9202 -13.6480 10.3280
- 1.0 1 h c na 110.6204 51.3137 -6.7198 -2.6003
- 1.0 1 h c nr 107.5000 62.6790 0.0000 0.0000
- 1.0 1 h c o 108.7280 58.5446 -10.8088 -12.4006
- 2.1 6 h c o_2 107.6880 65.4801 -10.3498 5.8866
- 2.0 5 h c oz 107.6880 70.4801 -10.3498 0.0000
- 1.0 1 h c s 107.8522 51.4949 -13.5270 7.0260
- 2.2 9 h c si 112.0355 28.7721 -13.9523 0.0000
- 1.0 4 h c sio 111.5360 30.2481 -15.5255 0.0000
- 1.0 1 s c s 111.5000 27.9677 0.0000 0.0000
- 1.0 1 nr c+ nr 117.4500 83.9840 0.0000 0.0000
- 1.0 1 c c- o- 115.0600 59.0960 -15.1430 -12.9820
- 1.0 1 h c- o- 112.7500 61.1530 -14.0190 -13.2380
- 1.0 1 o- c- o- 130.0100 111.2900 -52.3390 -28.1070
- 1.0 1 c c= c 121.0100 29.2704 -10.1175 -6.7906
- 1.0 1 c c= c= 126.2600 43.8250 -27.7266 1.0056
- 1.0 1 c c= c=1 126.2600 43.8250 -27.7266 1.0056
- 1.0 1 c c= c=2 126.2600 43.8250 -27.7266 1.0056
- 1.0 1 c c= h 117.2700 30.0944 -8.0826 -8.6781
- 3.1 12 c= c= c= 117.6000 56.4800 -16.2283 -12.6333
- 3.1 12 c= c= c_1 121.1000 66.1100 -22.0206 -15.2133
- 1.0 1 c= c= h 124.8800 35.2766 -17.7740 -1.6215
- 3.1 12 c= c= n_2 121.0000 55.9100 -18.5471 -12.8549
- 1.0 1 c=1 c= h 124.8800 35.2766 -17.7740 -1.6215
- 1.0 1 c=2 c= h 124.8800 35.2766 -17.7740 -1.6215
- 3.1 12 c_1 c= h 120.3000 35.7000 -11.5062 -8.1591
- 1.0 1 h c= h 115.4900 29.6363 -12.4853 -6.2218
- 3.1 12 h c= n_2 115.7000 38.2900 -10.1050 -8.4480
- 2.1 8 o- c= o- 180.0000 200.0000 0.0000 0.0000
- 2.1 8 s' c= s' 180.0000 70.0000 0.0000 0.0000
- 1.0 1 c c=1 c 121.0100 29.2704 -10.1175 -6.7906
- 1.0 1 c c=1 c= 126.2600 43.8250 -27.7266 1.0056
- 1.0 1 c c=1 c=1 126.2600 43.8250 -27.7266 1.0056
- 1.0 1 c c=1 c=2 126.2600 43.8250 -27.7266 1.0056
- 1.0 1 c c=1 h 117.2700 30.0944 -8.0826 -8.6781
- 1.0 1 c= c=1 h 124.8800 35.2766 -17.7740 -1.6215
- 1.0 1 c=1 c=1 h 124.8800 35.2766 -17.7740 -1.6215
- 1.0 1 c=2 c=1 h 124.8800 35.2766 -17.7740 -1.6215
- 1.0 1 h c=1 h 115.4900 29.6363 -12.4853 -6.2218
- 1.0 1 c c=2 c 121.0100 29.2704 -10.1175 -6.7906
- 1.0 1 c c=2 c= 126.2600 43.8250 -27.7266 1.0056
- 1.0 1 c c=2 c=1 126.2600 43.8250 -27.7266 1.0056
- 1.0 1 c c=2 c=2 126.2600 43.8250 -27.7266 1.0056
- 1.0 1 c c=2 h 117.2700 30.0944 -8.0826 -8.6781
- 1.0 1 c= c=2 h 124.8800 35.2766 -17.7740 -1.6215
- 1.0 1 c=1 c=2 h 124.8800 35.2766 -17.7740 -1.6215
- 1.0 1 c=2 c=2 h 124.8800 35.2766 -17.7740 -1.6215
- 1.0 1 h c=2 h 115.4900 29.6363 -12.4853 -6.2218
- 1.0 1 c c_0 c 110.5884 34.6214 -7.0939 -7.4032
- 1.0 1 c c_0 cp 110.5884 34.6214 -7.0939 -7.4032
- 1.0 1 c c_0 h 106.2000 27.4878 -1.9350 14.5545
- 1.0 1 c c_0 o_1 119.3000 65.1016 -17.9766 0.0000
- 1.0 1 cp c_0 cp 110.5884 34.6214 -7.0939 -7.4032
- 1.0 1 cp c_0 h 106.2000 27.4878 -1.9350 14.5545
- 1.0 1 cp c_0 o_1 119.3000 65.1016 -17.9766 0.0000
- 1.0 1 h c_0 h 108.6000 40.0764 -6.8139 -8.4349
- 1.0 1 h c_0 o_1 116.5000 59.6420 -21.9179 0.0000
- 2.1 8 c c_1 n_2 116.9257 39.4193 -10.9945 -8.7733
- 2.1 8 c c_1 o_1 123.1451 55.5431 -17.2123 0.1348
- 2.1 8 c c_1 o_2 100.3182 38.8631 -3.8323 -7.9802
- 3.1 12 c= c_1 n_2 113.6000 41.1200 -9.8283 -8.9479
- 3.1 12 c= c_1 o_1 125.9000 46.0600 -18.5463 -11.0998
- 2.1 8 cp c_1 n_2 108.4400 84.8377 -19.9640 2.7405
- 2.1 6 cp c_1 o_1 125.5320 72.3167 -16.0650 2.0818
- 2.1 6 cp c_1 o_2 108.4400 84.8377 -19.9640 2.7405
- 2.1 8 h c_1 n_2 110.3935 52.1647 -18.4845 0.0000
- 2.1 8 h c_1 o_1 117.8326 45.9187 -22.5264 0.0000
- 2.1 8 h c_1 o_2 110.5209 32.3751 -0.6174 -6.5639
- 1.0 1 n c_1 n 122.5292 104.0857 -36.7315 -24.2616
- 1.0 1 n c_1 o_1 125.5420 92.5720 -34.4800 -11.1871
- 2.1 8 n_2 c_1 o_1 125.5320 101.8765 -41.8094 0.0000
- 1.0 1 o c_1 o_1 118.9855 98.6813 -22.2485 10.3673
- 2.1 6 o_1 c_1 o_2 120.7970 95.3446 -32.2869 6.3778
- 2.1 7 n_2 c_2 n_2 114.5292 104.0857 -36.7315 24.2616
- 2.1 7 n_2 c_2 o_1 125.5320 101.8765 -41.8094 7.7236
- 2.1 7 n_2 c_2 o_2 108.4400 112.4403 -59.9730 38.3067
- 2.1 7 o_1 c_2 o_2 120.7970 95.3446 -32.2869 6.3778
- 2.1 7 o_2 c_2 o_2 109.4930 137.9111 -39.8755 59.0768
- 1.0 1 c cp cp 120.0500 44.7148 -22.7352 0.0000
- 1.3 1 c cp np 120.0500 44.7148 -22.7352 0.0000
- 1.0 1 c_0 cp cp 108.4000 43.9594 -8.3924 -9.3379
- 2.1 6 c_1 cp cp 116.0640 71.2598 -15.8273 2.0506
- 1.0 1 cp cp cp 118.9000 61.0226 -34.9931 0.0000
- 1.0 1 cp cp h 117.9400 35.1558 -12.4682 0.0000
- 2.1 7 cp cp n_2 120.7640 73.2738 -27.4033 13.3920
- 1.0 1 cp cp nh 112.5900 78.6418 -16.3888 0.0000
- 1.0 1 cp cp nn 121.4584 61.0647 -21.6172 0.0000
- 1.0 1 cp cp np 116.5100 76.6970 -35.3868 0.0000
- 1.0 1 cp cp o 123.4200 73.6781 -21.6787 0.0000
- 2.1 6 cp cp o_2 117.1400 33.0391 -14.7807 3.8573
- 1.0 1 cp cp op 104.1700 101.3206 -17.3072 0.0000
- 2.0 5 cp cp oz 120.1400 33.0391 -14.7807 0.0000
- 3.1 12 cp cp p= 120.0007 47.8413 -15.2288 -10.9066
- 2.2 9 cp cp si 120.0000 30.4689 -23.5439 0.0000
- 1.0 1 cp cp sp 105.5300 96.2006 -44.9267 0.0000
- 1.0 1 h cp nh 109.8000 43.8408 -9.5153 0.0000
- 1.0 1 h cp np 110.5500 40.8275 -13.0318 0.0000
- 1.0 1 h cp op 106.1700 48.0995 -9.0144 0.0000
- 1.0 1 h cp sp 115.9800 36.7902 -13.1342 0.0000
- 1.0 1 nh cp nh 105.0080 107.0693 -27.7154 0.0000
- 1.0 1 nh cp np 108.9100 98.8519 -5.7502 0.0000
- 1.0 1 nn cp np 118.5414 56.9522 -7.2655 0.0000
- 1.0 1 np cp np 115.3800 85.4923 -6.5225 0.0000
- 1.0 1 np cp op 104.0100 104.4800 0.0000 0.0000
- 1.0 1 np cp sp 114.2300 92.3110 -35.5956 0.0000
- 1.1 1 n= cr nr 125.5320 101.8765 -41.8094 0.0000
- 1.1 1 n=1 cr nr 125.5320 101.8765 -41.8094 0.0000
- 1.1 1 n=2 cr nr 125.5320 101.8765 -41.8094 0.0000
- 1.1 1 nr cr nr 122.5292 104.0857 -36.7315 -24.2616
- 2.0 5 oo cz oz 120.0510 97.3782 -26.5619 0.0000
- 2.0 5 oz cz oz 109.4930 137.9111 -39.8755 59.0768
- 1.0 1 c n c 111.5635 39.6084 -8.5459 -8.5152
- 1.0 1 c n c_1 111.0372 31.8958 -6.6942 -6.8370
- 1.0 1 c n h* 113.8683 45.9271 -20.0824 0.0000
- 3.1 12 c n p= 120.0833 25.0010 -6.1167 -5.4570
- 1.0 1 c_1 n c_1 121.9556 76.3105 -26.3166 -17.6944
- 1.0 1 c_1 n h* 117.9607 37.4964 -8.1837 0.0000
- 1.0 1 h* n h* 116.9402 37.5749 -8.6676 0.0000
- 3.1 12 h* n p= 114.0833 25.0010 -6.1167 -5.4570
- 1.0 1 c n+ c 109.7700 44.8220 -3.9132 0.0000
- 1.0 1 c n+ h+ 110.5100 49.2170 -12.2153 -18.9667
- 1.0 1 h+ n+ h+ 106.1100 45.3280 -14.0474 1.9350
- 1.1 1 c n= cr 117.0900 31.6888 0.0000 0.0000
- 3.1 12 h* n= p= 120.0000 26.0683 -8.2978 -5.9429
- 3.1 12 p= n= p= 118.2000 36.0683 -7.6881 -5.8576
- 2.1 8 c n_2 c_1 122.7520 60.4647 -29.6188 0.0000
- 2.1 7 c n_2 c_2 122.7520 60.4647 -29.6188 5.3290
- 2.1 7 c n_2 hn2 120.1350 29.2218 -14.1448 7.2380
- 3.1 12 c= n_2 c_1 125.1000 67.5900 -26.3889 -16.1536
- 3.1 12 c= n_2 hn2 120.1000 52.1200 -16.6595 -11.8919
- 2.1 8 c_1 n_2 cp 116.6260 42.4711 -10.4269 0.0000
- 2.1 8 c_1 n_2 hn2 122.9480 40.4820 -16.2028 0.0000
- 2.1 7 c_2 n_2 cp 120.0700 47.1131 -32.5592 13.1257
- 2.1 7 c_2 n_2 hn2 122.9480 40.4820 -16.2028 8.3280
- 2.1 7 cp n_2 hn2 116.3230 18.3123 -7.8325 5.3290
- 2.1 7 hn2 n_2 hn2 122.3730 27.6081 -10.3291 9.2800
- 1.0 1 c na c 112.4436 47.2337 -10.6612 -10.2062
- 1.0 1 c na h* 110.9538 50.8652 -4.4522 -10.0298
- 1.0 1 h* na h* 107.0671 45.2520 -7.5558 -9.5120
- 1.0 1 cp nh cp 106.0100 109.7746 -9.0636 0.0000
- 1.0 1 cp nh h* 109.3800 47.0120 -17.3556 0.0000
- 1.0 1 cp nh np 109.3900 119.1811 0.0000 0.0000
- 1.0 1 h* nh np 99.4530 41.6499 -5.7422 0.0000
- 1.0 1 cp nn h* 111.8725 40.8369 -15.6673 0.0000
- 1.0 1 h* nn h* 107.5130 42.5182 -21.7566 -4.3372
- 1.0 1 cp np cp 111.6800 84.5159 -48.5528 0.0000
- 1.0 1 cp np nh 108.2200 119.0383 -24.2061 0.0000
- 1.0 1 cp np np 106.0400 109.1158 -42.9319 0.0000
- 1.0 1 c nr c+ 117.0900 31.4400 0.0000 0.0000
- 1.0 1 c nr h* 117.2000 37.2620 0.0000 0.0000
- 1.0 1 c+ nr h* 119.0700 45.8110 0.0000 0.0000
- 1.1 1 cr nr h* 122.9480 40.4820 -16.2028 0.0000
- 1.0 1 h* nr h* 110.9100 31.0910 0.0000 0.0000
- 1.0 1 c o c 104.5000 35.7454 -10.0067 -6.2729
- 1.0 1 c o c_1 102.9695 38.9739 -6.2595 -8.1710
- 1.4 1 c o cp 102.9695 38.9739 -6.2595 -8.1710
- 1.0 1 c o h* 105.8000 52.7061 -12.1090 -9.8681
- 3.1 12 c o p= 118.2833 35.0010 -10.3597 -7.8699
- 1.0 1 c_1 o h* 111.2537 53.5303 -11.8454 -11.5405
- 1.0 1 cp o h* 108.1900 53.1250 -8.5016 0.0000
- 3.1 12 h* o p= 112.2833 26.0310 -5.8280 -5.6195
- 1.2 1 h* o* h* 103.7000 49.8400 -11.6000 -8.0000
- 2.1 6 c o_2 c_1 113.2880 61.2868 -28.9786 7.9929
- 2.1 7 c o_2 c_2 113.6200 57.9274 -17.1312 23.5480
- 2.1 6 c_1 o_2 cp 113.0700 47.1131 -32.5592 13.1257
- 2.1 6 c_1 o_2 ho2 112.8740 53.2512 -14.9979 2.4640
- 2.1 7 c_2 o_2 cp 115.0700 47.1131 -32.5592 13.1257
- 2.1 7 c_2 o_2 ho2 113.1580 49.6892 -25.9467 5.3280
- 3.0 10 az oah hoa 129.6770 15.5877 -23.6906 9.7663
- 3.0 10 az oas sz 167.7890 21.3772 -3.8146 8.1995
- 3.0 10 az ob hb 106.4920 73.8986 -23.9590 8.0039
- 3.0 10 az ob sz 139.4630 62.0713 -30.7987 16.6347
- 3.0 10 hb ob sz 113.0480 26.6270 -29.5879 19.8910
- 1.0 1 cp op cp 103.4300 112.4497 -25.7326 0.0000
- 3.0 10 hos osh sz 123.4920 14.8634 -17.2643 57.7495
- 1.0 4 h* osi sio 122.8880 23.7764 -19.8152 9.6331
- 1.0 4 sio osi sio 157.0260 9.0740 -19.5576 8.5000
- 3.0 10 sz oss sz 176.2650 18.8146 37.9749 42.8222
- 2.0 5 c oz cz 113.6200 57.9274 -17.1312 60.0000
- 2.0 5 cp oz cz 115.0700 47.1131 -32.5592 13.1257
- 2.0 5 cz oz ho2 113.1580 49.6892 -25.9467 0.0000
- 3.1 12 cl p= cl 100.6000 94.7390 -9.6046 -19.4682
- 3.1 12 cl p= cp 109.9153 75.4619 -13.4603 -16.0981
- 3.1 12 cl p= f 98.4500 104.3358 -8.2038 -21.3348
- 3.1 12 cl p= h 100.0557 59.5624 -5.7203 -12.2224
- 3.1 12 cl p= n 98.8500 90.2538 -7.6919 -18.4787
- 3.1 12 cl p= n= 119.5000 83.6226 -26.0666 -18.9852
- 3.1 12 cl p= o 98.0500 91.2538 -7.0872 -18.6603
- 3.1 12 cp p= cp 119.2306 56.1847 -17.3159 -12.7280
- 3.1 12 cp p= f 107.7653 85.0587 -12.0595 -17.9646
- 3.1 12 cp p= h 108.2306 36.1847 -6.4878 -7.6463
- 3.1 12 cp p= n 108.1653 70.9767 -11.5476 -15.1086
- 3.1 12 cp p= n= 119.6000 63.0624 -19.7404 -14.3290
- 3.1 12 cp p= o 107.3653 71.9767 -10.9429 -15.2901
- 3.1 12 f p= f 96.3000 113.9327 -6.8030 -23.2013
- 3.1 12 f p= h 99.9197 80.7297 -7.6457 -16.5604
- 3.1 12 f p= n 96.7000 99.8506 -6.2912 -20.3452
- 3.1 12 f p= n= 120.0245 99.8462 -31.8145 -22.7669
- 3.1 12 f p= o 95.9000 100.8506 -5.6865 -20.5268
- 3.1 12 h p= h 103.4084 39.6953 -5.1338 -8.2266
- 3.1 12 h p= n 103.9784 68.2569 -9.2212 -14.1736
- 3.1 12 h p= n= 119.0329 45.9784 -14.0522 -10.3994
- 3.1 12 h p= o 103.9784 73.2569 -9.8966 -15.2119
- 3.1 12 n p= n 97.1000 85.7686 -5.7793 -17.4892
- 3.1 12 n p= n= 123.2153 89.9233 -32.6119 -21.0956
- 3.1 12 n p= o 96.3000 86.7686 -5.1746 -17.6707
- 3.1 12 n= p= n= 112.8000 90.5233 -20.8007 -19.6019
- 3.1 12 n= p= o 120.2153 99.9233 -32.0927 -22.8209
- 3.1 12 o p= o 95.5000 87.7686 -4.5699 -17.8523
- 1.0 1 c s c 97.5000 57.6938 -5.0559 -11.8206
- 1.0 1 c s h 96.8479 56.7336 14.2713 0.0000
- 1.0 1 c s s 100.3000 57.2900 -6.5301 -11.8204
- 1.0 1 h s h 94.3711 54.9676 0.0000 0.0000
- 1.0 1 h s s 97.2876 54.4281 0.0000 0.0000
- 2.1 8 o- s' o- 119.3290 135.0000 0.0000 0.0000
- 2.2 9 c si c 113.1855 36.2069 -20.3939 20.0172
- 2.2 9 c si h 112.0977 36.4832 -12.8094 0.0000
- 2.2 9 c si si 113.0000 19.4692 -34.3471 0.0000
- 2.2 9 cp si h 109.5932 41.9497 -42.3639 48.1442
- 2.2 9 h si h 108.6051 32.5415 -8.3164 0.0000
- 2.2 9 h si si 112.0893 22.5062 -11.5926 0.0000
- 2.2 9 si si si 114.2676 24.9501 -19.5949 0.0000
- 1.0 4 c sio c 114.9060 23.0218 -31.3993 24.9814
- 1.0 4 c sio h 110.1810 38.5645 -17.8735 0.0000
- 1.0 4 c sio osi 114.9060 23.0218 -31.3993 24.9814
- 1.0 4 h sio h 106.0360 48.9872 -9.1607 0.0000
- 1.0 4 h sio osi 107.3550 57.6643 -10.6506 4.6274
- 1.0 4 osi sio osi 110.6930 70.3069 -6.9375 0.0000
- 1.0 1 cp sp cp 88.2540 130.6992 -18.4789 0.0000
- 3.0 10 oas sz oas 104.4940 83.7103 -97.1839 16.9574
- 3.0 10 oas sz ob 104.4940 83.7103 -97.1839 16.9574
- 3.0 10 oas sz osh 119.3400 28.1962 -64.3068 4.7117
- 3.0 10 oas sz oss 108.3940 127.0520 -16.5736 0.0000
- 3.0 10 ob sz ob 104.4940 83.7103 -97.1839 16.9574
- 3.0 10 ob sz osh 107.3310 79.2578 -46.7537 108.6900
- 3.0 10 ob sz oss 104.4940 83.7103 -97.1839 16.9574
- 3.0 10 osh sz osh 115.0310 68.3381 49.4314 116.2400
- 3.0 10 osh sz oss 110.6700 117.5060 -49.8921 0.0000
- 3.0 10 oss sz oss 110.6120 154.1860 -68.6595 23.6292
-
-
-#torsion_1 cff91_auto
-
-> E = Kphi * [ 1 + cos(n*Phi - Phi0) ]
-
-!Ver Ref I J K L KPhi n Phi0
-!--- --- ----- ----- ----- ----- -------- --- ---------
- 2.0 2 * c'_ c'_ * 0.4500 2 180.0000
- 2.0 2 * c'_ c=_ * 0.4500 2 180.0000
- 2.0 3 * c'_ c=_1 * 0.4500 2 180.0000
- 2.0 3 * c'_ c=_2 * 0.4500 2 180.0000
- 2.0 3 * c'_ c=_3 * 0.4500 2 180.0000
- 2.0 2 * c'_ c_ * 0.0000 0 0.0000
- 2.0 2 * c'_ cp_ * 2.5000 2 180.0000
- 2.0 2 * c'_ ct_ * 0.0000 0 0.0000
- 2.0 2 * c'_ n3n_ * 0.7000 2 180.0000
- 2.0 2 * c'_ n=_ * 0.9000 2 180.0000
- 2.0 3 * c'_ n=_1 * 0.9000 2 180.0000
- 2.0 3 * c'_ n=_2 * 0.9000 2 180.0000
- 2.0 3 * c'_ n=_3 * 0.9000 2 180.0000
- 2.0 2 * c'_ n_ * 3.2000 2 180.0000
- 2.0 2 * c'_ n_ h_ 1.2000 2 180.0000
- 2.0 2 * c'_ np_ * 5.0000 2 180.0000
- 2.0 2 * c'_ np_ h 1.0000 2 180.0000
- 2.0 2 * c'_ o_ * 2.2500 2 180.0000
- 2.0 2 * c'_ op_ * 2.2500 2 180.0000
- 2.0 2 * c'_ s_ * 1.5000 2 180.0000
- 2.0 2 * c'_ si_ * 0.0000 0 0.0000
- 2.0 2 * c'_ sp_ * 1.5000 2 180.0000
- 2.0 2 * c+_ n_ * 3.4000 2 180.0000
- 2.0 2 * c=_ c=_ * 4.0750 2 180.0000
- 2.0 2 * c=_ c_ * 0.2110 3 0.0000
- 2.0 2 * c=_ cp_ * 0.5000 2 180.0000
- 2.0 2 * c=_ ct_ * 0.0000 0 0.0000
- 2.0 2 * c=_ n3n_ * 0.5000 2 180.0000
- 2.0 2 * c=_ n=_ * 8.1500 2 180.0000
- 2.0 2 * c=_ n_ * 1.2500 2 180.0000
- 2.0 2 * c=_ na_ * 0.0000 0 0.0000
- 2.0 2 * c=_ np_ * 1.5000 2 180.0000
- 2.0 2 * c=_ np_ h_ 0.7500 2 180.0000
- 2.0 2 * c=_ o_ * 0.9000 2 180.0000
- 2.0 2 * c=_ op_ * 4.0000 2 180.0000
- 2.0 2 * c=_ p_ * 1.2500 2 180.0000
- 2.0 2 * c=_ s_ * 1.5000 2 180.0000
- 2.0 2 * c=_ si_ * 0.2110 3 0.0000
- 2.0 2 * c=_ sp_ * 6.0000 2 180.0000
- 2.0 3 * c=_1 c=_1 * 0.6250 2 180.0000
- 2.0 3 * c=_1 c=_2 * 0.6250 2 180.0000
- 2.0 3 * c=_1 c=_3 * 4.0750 2 180.0000
- 2.0 3 * c=_1 c_ * 0.2110 3 0.0000
- 2.0 3 * c=_1 cp_ * 0.5000 2 180.0000
- 2.0 3 * c=_1 ct_ * 0.0000 0 0.0000
- 2.0 3 * c=_1 n3n_ * 0.7000 2 180.0000
- 2.0 3 * c=_1 n=_1 * 0.6250 2 180.0000
- 2.0 3 * c=_1 n=_2 * 0.6250 2 180.0000
- 2.0 3 * c=_1 n=_3 * 8.1500 2 180.0000
- 2.0 3 * c=_1 n_ * 1.2500 2 180.0000
- 2.0 3 * c=_1 na_ * 0.0000 0 0.0000
- 2.0 3 * c=_1 np_ * 1.5000 2 180.0000
- 2.0 3 * c=_1 np_ h_ 0.7500 2 180.0000
- 2.0 3 * c=_1 o_ * 0.9000 2 180.0000
- 2.0 3 * c=_1 op_ * 4.0000 2 180.0000
- 2.0 3 * c=_1 p_ * 1.2500 2 180.0000
- 2.0 3 * c=_1 s_ * 1.5000 2 180.0000
- 2.0 3 * c=_1 si_ * 0.2110 3 0.0000
- 2.0 3 * c=_1 sp_ * 6.0000 2 180.0000
- 2.0 3 * c=_2 c=_2 * 3.0000 2 180.0000
- 2.0 3 * c=_2 c=_3 * 0.6250 2 180.0000
- 2.0 3 * c=_2 c_ * 0.2110 3 0.0000
- 2.0 3 * c=_2 cp_ * 0.5000 2 180.0000
- 2.0 3 * c=_2 ct_ * 0.0000 0 0.0000
- 2.0 3 * c=_2 n3n_ * 0.7000 2 180.0000
- 2.0 3 * c=_2 n=_1 * 0.6250 2 180.0000
- 2.0 3 * c=_2 n=_2 * 2.5000 2 180.0000
- 2.0 3 * c=_2 n=_3 * 0.6250 2 180.0000
- 2.0 3 * c=_2 n_ * 1.2500 2 180.0000
- 2.0 3 * c=_2 na_ * 0.0000 0 0.0000
- 2.0 3 * c=_2 np_ * 1.5000 2 180.0000
- 2.0 3 * c=_2 np_ h_ 0.7500 2 180.0000
- 2.0 3 * c=_2 o_ * 0.9000 2 180.0000
- 2.0 3 * c=_2 op_ * 4.0000 2 180.0000
- 2.0 3 * c=_2 p_ * 1.2500 2 180.0000
- 2.0 3 * c=_2 s_ * 1.5000 2 180.0000
- 2.0 3 * c=_2 si_ * 0.2110 3 0.0000
- 2.0 3 * c=_2 sp_ * 6.0000 2 180.0000
- 2.0 3 * c=_3 c=_3 * 4.0750 2 180.0000
- 2.0 3 * c=_3 c_ * 0.2110 3 0.0000
- 2.0 3 * c=_3 cp_ * 0.5000 2 180.0000
- 2.0 3 * c=_3 ct_ * 0.0000 0 0.0000
- 2.0 3 * c=_3 n3n_ * 0.7000 2 180.0000
- 2.0 3 * c=_3 n=_1 * 8.1500 2 180.0000
- 2.0 3 * c=_3 n=_2 * 0.6250 2 180.0000
- 2.0 3 * c=_3 n=_3 * 8.1500 2 180.0000
- 2.0 3 * c=_3 n_ * 1.2500 2 180.0000
- 2.0 3 * c=_3 na_ * 0.0000 0 0.0000
- 2.0 3 * c=_3 np_ * 1.5000 2 180.0000
- 2.0 3 * c=_3 np_ h_ 0.7500 2 180.0000
- 2.0 3 * c=_3 o_ * 0.9000 2 180.0000
- 2.0 3 * c=_3 op_ * 4.0000 2 180.0000
- 2.0 3 * c=_3 p_ * 1.2500 2 180.0000
- 2.0 3 * c=_3 s_ * 1.5000 2 180.0000
- 2.0 3 * c=_3 si_ * 0.2110 3 0.0000
- 2.0 3 * c=_3 sp_ * 6.0000 2 180.0000
- 2.0 2 * c_ c_ * 0.1580 3 0.0000
- 2.0 2 * c_ cp_ * 0.0000 0 0.0000
- 2.0 2 * c_ ct_ * 0.0000 0 0.0000
- 2.0 2 * c_ n3n_ * 0.0500 3 0.0000
- 2.0 2 * c_ n=_ * 0.0000 0 0.0000
- 2.0 3 * c_ n=_1 * 0.0000 0 0.0000
- 2.0 3 * c_ n=_2 * 0.0000 0 0.0000
- 2.0 3 * c_ n=_3 * 0.0000 0 0.0000
- 2.0 2 * c_ n_ * 0.0000 0 0.0000
- 2.0 2 * c_ na_ * 0.0500 3 0.0000
- 2.0 2 * c_ np_ * 0.0000 0 0.0000
- 2.0 2 * c_ o_ * 0.1300 3 0.0000
- 2.0 2 * c_ p_ * 0.0000 0 0.0000
- 2.0 2 * c_ s_ * 0.1367 3 0.0000
- 2.0 2 * c_ si_ * 0.1111 3 0.0000
- 2.0 2 * cp_ cp_ * 3.0000 2 180.0000
- 2.0 2 * cp_ ct_ * 0.0000 0 0.0000
- 2.0 2 * cp_ n3n_ * 0.5000 2 180.0000
- 2.0 2 * cp_ n=_ * 1.2500 2 180.0000
- 2.0 3 * cp_ n=_1 * 1.2500 2 180.0000
- 2.0 3 * cp_ n=_2 * 1.2500 2 180.0000
- 2.0 3 * cp_ n=_3 * 1.2500 2 180.0000
- 2.0 2 * cp_ n_ * 2.2500 2 180.0000
- 2.0 2 * cp_ na_ * 2.2500 2 180.0000
- 2.0 2 * cp_ np_ * 2.0000 2 180.0000
- 2.0 2 * cp_ np_ h_ 1.0000 2 180.0000
- 2.0 2 * cp_ o_ * 1.8000 2 180.0000
- 2.0 2 * cp_ o_ h_ 0.7500 2 180.0000
- 2.0 2 * cp_ op_ * 6.0000 2 180.0000
- 2.0 2 * cp_ p_ * 0.2500 3 0.0000
- 2.0 2 * cp_ s_ * 1.5000 2 180.0000
- 2.0 2 * cp_ si_ * 0.1667 3 0.0000
- 2.0 2 * cp_ sp_ * 6.0000 2 180.0000
- 2.0 2 * ct_ ct_ * 0.0000 0 0.0000
- 2.0 2 * ct_ n3n_ * 0.0000 0 0.0000
- 2.0 2 * ct_ n_ * 0.0000 0 0.0000
- 2.0 2 * ct_ na_ * 0.0000 0 0.0000
- 2.0 2 * ct_ np_ * 0.0000 0 0.0000
- 2.0 2 * ct_ o_ * 0.0000 0 0.0000
- 2.0 2 * ct_ s_ * 0.0000 0 0.0000
- 2.0 2 * ct_ si_ * 0.0000 0 0.0000
- 2.0 2 * n3n_ n3n_ * 0.0500 2 180.0000
- 2.0 2 * n3n_ n=_ * 0.0500 2 180.0000
- 2.0 3 * n3n_ n=_1 * 0.0500 2 180.0000
- 2.0 3 * n3n_ n=_2 * 0.0500 2 180.0000
- 2.0 3 * n3n_ n=_3 * 0.0500 2 180.0000
- 2.0 2 * n3n_ n_ * 0.0500 2 180.0000
- 2.0 2 * n3n_ na_ * 0.0000 0 0.0000
- 2.0 2 * n3n_ np_ * 0.0500 2 180.0000
- 2.0 2 * n3n_ o_ * 0.3000 3 0.0000
- 2.0 2 * n3n_ s_ * 0.3000 2 0.0000
- 2.0 2 * n3n_ si_ * 0.0500 3 0.0000
- 2.0 2 * n=_ n=_ * 15.0000 2 180.0000
- 2.0 2 * n=_ n_ * 0.7500 2 180.0000
- 2.0 2 * n=_ na_ * 0.0000 0 0.0000
- 2.0 2 * n=_ np_ * 1.5000 2 180.0000
- 2.0 2 * n=_ np_ h_ 0.7500 2 180.0000
- 2.0 2 * n=_ o_ * 0.7000 2 180.0000
- 2.0 2 * n=_ s_ * 0.7000 2 180.0000
- 2.0 2 * n=_ si_ * 0.2333 2 180.0000
- 2.0 3 * n=_1 n=_1 * 1.5000 2 180.0000
- 2.0 3 * n=_1 n=_2 * 1.5000 2 180.0000
- 2.0 3 * n=_1 n=_3 * 15.0000 2 180.0000
- 2.0 3 * n=_1 n_ * 0.7500 2 180.0000
- 2.0 3 * n=_1 na_ * 0.0000 0 0.0000
- 2.0 3 * n=_1 np_ * 1.5000 2 180.0000
- 2.0 3 * n=_1 np_ h_ 0.7500 2 180.0000
- 2.0 3 * n=_1 o_ * 0.7000 2 180.0000
- 2.0 3 * n=_1 s_ * 0.7000 2 180.0000
- 2.0 3 * n=_1 si_ * 0.2333 2 180.0000
- 2.0 3 * n=_2 n=_2 * 7.5000 2 180.0000
- 2.0 3 * n=_2 n=_3 * 1.5000 2 180.0000
- 2.0 3 * n=_2 n_ * 0.7500 2 180.0000
- 2.0 3 * n=_2 na_ * 0.0000 0 0.0000
- 2.0 3 * n=_2 np_ * 1.5000 2 180.0000
- 2.0 3 * n=_2 np_ h_ 0.7500 2 180.0000
- 2.0 3 * n=_2 o_ * 0.7000 2 180.0000
- 2.0 3 * n=_2 s_ * 0.7000 2 180.0000
- 2.0 3 * n=_2 si_ * 0.2333 2 180.0000
- 2.0 3 * n=_3 n=_3 * 15.0000 2 180.0000
- 2.0 3 * n=_3 n_ * 0.7500 2 180.0000
- 2.0 3 * n=_3 na_ * 0.0000 0 0.0000
- 2.0 3 * n=_3 np_ * 1.5000 2 180.0000
- 2.0 3 * n=_3 np_ h_ 0.7500 2 180.0000
- 2.0 3 * n=_3 o_ * 0.7000 2 180.0000
- 2.0 3 * n=_3 s_ * 0.7000 2 180.0000
- 2.0 3 * n=_3 si_ * 0.2333 2 180.0000
- 2.0 2 * n_ n_ * 0.3750 2 180.0000
- 2.0 2 * n_ na_ * 0.0000 0 0.0000
- 2.0 2 * n_ np_ * 0.7500 2 180.0000
- 2.0 2 * n_ np_ h_ 0.3750 2 180.0000
- 2.0 2 * n_ o_ * 0.5000 2 180.0000
- 2.0 2 * n_ s_ * 0.5000 2 180.0000
- 2.0 2 * n_ si_ * 0.0000 0 0.0000
- 2.0 2 * na_ na_ * 0.2500 3 0.0000
- 2.0 2 * na_ np_ * 0.0000 0 0.0000
- 2.0 2 * na_ o_ * 0.0975 3 0.0000
- 2.0 2 * na_ s_ * 0.0975 3 0.0000
- 2.0 2 * na_ si_ * 0.0667 3 0.0000
- 2.0 2 * np_ np_ * 11.0000 2 180.0000
- 2.0 2 * np_ np_ h_ 5.5000 2 180.0000
- 2.0 2 * np_ o_ * 1.0000 2 180.0000
- 2.0 2 h_ np_ o_ * 0.5000 2 180.0000
- 2.0 2 * np_ op_ * 11.0000 2 180.0000
- 2.0 2 h_ np_ op_ * 5.5000 2 180.0000
- 2.0 2 * np_ s_ * 1.0000 2 180.0000
- 2.0 2 h_ np_ s_ * 0.5000 2 180.0000
- 2.0 2 * np_ si_ * 0.2500 2 180.0000
- 2.0 2 h_ np_ si_ * 0.1250 2 180.0000
- 2.0 2 * np_ sp_ * 10.0000 2 180.0000
- 2.0 2 h_ np_ sp_ * 5.5000 2 180.0000
- 2.0 2 * o_ o_ * 1.0000 3 0.0000
- 2.0 2 * o_ p_ * 0.3750 3 0.0000
- 2.0 2 * o_ s_ * 1.0000 3 0.0000
- 2.0 2 * o_ si_ * 0.3333 3 0.0000
- 2.0 2 * p_ s_ * 0.3750 3 0.0000
- 2.0 2 * p_ si_ * 0.0000 3 0.0000
- 2.0 2 * s_ s_ * 5.5000 2 0.0000
- 2.0 2 * s_ si_ * 0.2333 3 0.0000
- 2.0 2 * si_ si_ * 0.1667 3 0.0000
-
-
-#torsion_3 cff91
-
-> E = SUM(n=1,3) { V(n) * [ 1 + cos(n*Phi - Phi0(n)) ] }
-
-!Ver Ref I J K L V(1) Phi1(0) V(2) Phi2(0) V(3) Phi3(0)
-!--- --- ----- ----- ----- ----- -------- ------- -------- ------- -------- -------
- 3.0 10 oah az oah hoa 0.2821 0.0 -0.0644 0.0 0.0752 0.0
- 3.0 10 oas az oah hoa 0.0574 0.0 -0.3288 0.0 0.1277 0.0
- 3.0 10 ob az oah hoa -0.7542 0.0 -0.7885 0.0 -0.3199 0.0
- 3.0 10 oah az oas sz 1.5821 0.0 2.8457 0.0 0.8378 0.0
- 3.0 10 oas az oas sz -4.8417 0.0 -0.6233 0.0 -1.7530 0.0
- 3.0 10 ob az oas sz -0.0282 0.0 5.2299 0.0 -1.6555 0.0
- 3.0 10 oah az ob hb 8.3762 0.0 0.4366 0.0 -0.2767 0.0
- 3.0 10 oah az ob sz 1.1339 0.0 -0.4378 0.0 0.2658 0.0
- 3.0 10 oas az ob hb 6.7872 0.0 1.7367 0.0 0.1690 0.0
- 3.0 10 oas az ob sz -0.5306 0.0 -1.2578 0.0 -0.1954 0.0
- 3.0 10 ob az ob hb 6.7872 0.0 1.7367 0.0 0.1690 0.0
- 3.0 10 ob az ob hoa -0.7542 0.0 -0.7885 0.0 -0.3199 0.0
- 3.0 10 ob az ob sz -0.5306 0.0 -1.2578 0.0 -0.1954 0.0
- 2.1 8 br c c br 0.0000 0.0 0.0000 0.0 -0.2000 0.0
- 2.1 8 br c c c 0.0000 0.0 0.0000 0.0 0.1500 0.0
- 2.1 8 br c c cl 0.0000 0.0 0.0000 0.0 -0.2000 0.0
- 2.1 8 br c c f 0.0000 0.0 0.0000 0.0 -0.2000 0.0
- 2.1 8 br c c h 0.0000 0.0 0.0000 0.0 -0.2000 0.0
- 2.1 8 c c c c 0.0000 0.0 0.0514 0.0 -0.1430 0.0
- 1.0 1 c c c c 0.1223 0.0 0.0514 0.0 -0.2230 0.0
- 1.0 1 c c c c- -0.4054 0.0 0.4825 0.0 0.4345 0.0
- 1.0 1 c c c c= 0.0883 0.0 0.0000 0.0 -0.0198 0.0
- 1.0 1 c c c c=1 0.0883 0.0 0.0000 0.0 -0.0198 0.0
- 1.0 1 c c c c=2 0.0883 0.0 0.0000 0.0 -0.0198 0.0
- 2.1 8 c c c c_0 0.0929 0.0 0.0689 0.0 -0.2466 0.0
- 2.1 8 c c c c_1 0.0972 0.0 0.0722 0.0 -0.2581 0.0
- 2.1 8 c c c cl 0.0000 0.0 0.0000 0.0 0.1500 0.0
- 2.1 8 c c c f 0.0000 0.0 0.0000 0.0 0.1500 0.0
- 2.1 8 c c c h 0.0000 0.0 0.0316 0.0 -0.1681 0.0
- 1.0 1 c c c h 0.0000 0.0 0.0316 0.0 -0.1781 0.0
- 1.0 1 c c c n 0.0972 0.0 0.0722 0.0 -0.2581 0.0
- 1.0 1 c c c n+ -1.9394 0.0 0.0086 0.0 0.2775 0.0
- 1.1 1 c c c n= 0.0972 0.0 0.0722 0.0 -0.2581 0.0
- 1.1 1 c c c n=1 0.0972 0.0 0.0722 0.0 -0.2581 0.0
- 1.1 1 c c c n=2 0.0972 0.0 0.0722 0.0 -0.2581 0.0
- 2.1 7 c c c n_2 0.0000 0.0 0.0000 0.0 -0.1441 0.0
- 1.0 1 c c c na 0.1764 0.0 0.1766 0.0 -0.5206 0.0
- 1.0 1 c c c o 0.7137 0.0 0.2660 0.0 -0.2545 0.0
- 2.1 6 c c c o_2 0.0000 0.0 0.0000 0.0 -0.2500 0.0
- 2.0 5 c c c oz -3.6896 0.0 0.0000 0.0 0.0000 0.0
- 1.0 1 c c c s -0.7017 0.0 0.0201 0.0 0.1040 0.0
- 2.2 9 c c c si 0.0000 0.0 0.0514 0.0 -0.1430 0.0
- 1.3 1 c- c c c_1 0.0972 0.0 0.0722 0.0 -0.2581 0.0
- 1.3 1 c- c c cp 0.0972 0.0 0.0722 0.0 -0.2581 0.0
- 1.0 1 c- c c h -1.2767 0.0 0.5949 0.0 0.2379 0.0
- 1.3 1 c- c c n 0.0972 0.0 0.0722 0.0 -0.2581 0.0
- 1.0 1 c= c c c= 0.0000 0.0 0.0000 0.0 -0.3160 0.0
- 1.0 1 c= c c c=1 0.0000 0.0 0.0000 0.0 -0.3160 0.0
- 1.0 1 c= c c c=2 0.0000 0.0 0.0000 0.0 -0.3160 0.0
- 1.0 1 c= c c h 0.0000 0.0 0.0000 0.0 -0.1166 0.0
- 1.0 1 c=1 c c c=1 0.0000 0.0 0.0000 0.0 -0.3160 0.0
- 1.0 1 c=1 c c c=2 0.0000 0.0 0.0000 0.0 -0.3160 0.0
- 1.0 1 c=1 c c h 0.0000 0.0 0.0000 0.0 -0.1166 0.0
- 1.0 1 c=2 c c c=2 0.0000 0.0 0.0000 0.0 -0.3160 0.0
- 1.0 1 c=2 c c h 0.0000 0.0 0.0000 0.0 -0.1166 0.0
- 2.1 8 c_0 c c c_0 -1.2352 0.0 -0.2551 0.0 -0.1335 0.0
- 1.3 1 c_0 c c c_1 -1.2352 0.0 -0.2551 0.0 -0.1335 0.0
- 2.1 8 c_0 c c cp 0.0929 0.0 0.0689 0.0 -0.2466 0.0
- 2.1 8 c_0 c c h -0.1569 0.0 -0.2030 0.0 -0.1599 0.0
- 1.3 1 c_0 c c n 0.0972 0.0 0.0722 0.0 -0.2581 0.0
- 2.1 8 c_0 c c o -0.0858 0.0 -0.1320 0.0 -0.5909 0.0
- 1.0 1 c_1 c c c_1 0.0972 0.0 0.0722 0.0 -0.2581 0.0
- 1.3 1 c_1 c c cp 0.0972 0.0 0.0722 0.0 -0.2581 0.0
- 2.1 8 c_1 c c h -0.0228 0.0 0.0280 0.0 -0.1863 0.0
- 1.0 1 c_1 c c n 0.0972 0.0 0.0722 0.0 -0.2581 0.0
- 1.3 1 c_1 c c o -0.0858 0.0 -0.1320 0.0 -0.5909 0.0
- 1.3 1 c_1 c c s 0.0972 0.0 0.0722 0.0 -0.2581 0.0
- 2.1 8 cl c c cl 0.0000 0.0 0.0000 0.0 -0.1000 0.0
- 2.1 8 cl c c f 0.0000 0.0 0.0000 0.0 -0.1000 0.0
- 2.1 8 cl c c h 0.0000 0.0 0.0000 0.0 -0.1000 0.0
- 1.3 1 cp c c h -0.0228 0.0 0.0280 0.0 -0.1863 0.0
- 1.3 1 cp c c n 0.0972 0.0 0.0722 0.0 -0.2581 0.0
- 2.2 9 cp c c si 0.0000 0.0 0.0514 0.0 -0.1430 0.0
- 2.1 8 f c c f 0.0000 0.0 0.0000 0.0 -0.1000 0.0
- 2.1 8 f c c h 0.0000 0.0 0.0000 0.0 -0.1000 0.0
- 2.1 8 h c c h -0.1432 0.0 0.0617 0.0 -0.1083 0.0
- 1.0 1 h c c h -0.2432 0.0 0.0617 0.0 -0.1383 0.0
- 1.0 1 h c c n -0.0228 0.0 0.0280 0.0 -0.1863 0.0
- 1.0 1 h c c n+ -0.2179 0.0 -0.4127 0.0 -0.1252 0.0
- 1.1 1 h c c n= -0.0228 0.0 0.0280 0.0 -0.1863 0.0
- 1.1 1 h c c n=1 -0.0228 0.0 0.0280 0.0 -0.1863 0.0
- 1.1 1 h c c n=2 -0.0228 0.0 0.0280 0.0 -0.1863 0.0
- 2.1 7 h c c n_2 0.0000 0.0 0.0000 0.0 -0.1441 0.0
- 1.0 1 h c c na -0.2428 0.0 0.4065 0.0 -0.3079 0.0
- 1.0 1 h c c nr -0.5336 0.0 -0.0444 0.0 -0.1432 0.0
- 1.0 1 h c c o -0.1435 0.0 0.2530 0.0 -0.0905 0.0
- 2.1 6 h c c o_2 0.0000 0.0 0.0000 0.0 -0.2500 0.0
- 2.0 5 h c c oz -3.6896 0.0 0.0000 0.0 0.0000 0.0
- 1.0 1 h c c s -0.2078 0.0 -0.1060 0.0 -0.3595 0.0
- 2.2 9 h c c si 0.0000 0.0 0.0514 0.0 -0.1430 0.0
- 1.3 1 n c c o -0.1820 0.0 -0.1084 0.0 -0.7047 0.0
- 1.3 1 n c c s 0.0972 0.0 0.0722 0.0 -0.2581 0.0
- 2.1 7 n_2 c c n_2 0.0000 0.0 0.0060 0.0 -0.1441 0.0
- 2.1 7 n_2 c c o_2 0.0000 0.0 0.0000 0.0 -0.1441 0.0
- 1.0 1 na c c na 0.3805 0.0 0.3547 0.0 -0.1102 0.0
- 1.0 1 o c c o -0.1820 0.0 -0.1084 0.0 -0.7047 0.0
- 2.1 6 o_2 c c o_2 -0.6070 0.0 0.0060 0.0 -0.1441 0.0
- 2.0 5 oz c c oz -0.6070 0.0 0.0060 0.0 -0.1441 0.0
- 1.0 1 s c c s -1.2002 0.0 -1.2999 0.0 -0.1626 0.0
- 1.0 1 c c c- o- 1.7311 0.0 1.8510 0.0 -0.1933 0.0
- 1.0 1 h c c- o- -2.5999 0.0 1.0488 0.0 -0.2089 0.0
- 1.3 1 n c c- o- 0.0899 0.0 0.1220 0.0 0.0905 0.0
- 1.0 1 c c c= c -0.0871 0.0 0.0619 0.0 -0.7371 0.0
- 1.0 1 c c c= c= 0.2433 0.0 0.0000 0.0 0.1040 0.0
- 1.0 1 c c c= c=1 0.2433 0.0 0.0000 0.0 0.1040 0.0
- 1.0 1 c c c= c=2 0.2433 0.0 0.0000 0.0 0.1040 0.0
- 1.0 1 c c c= h -0.2433 0.0 0.0000 0.0 -0.3281 0.0
- 1.0 1 c= c c= c= 0.0025 0.0 0.0000 0.0 0.0173 0.0
- 1.0 1 c= c c= c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0
- 1.0 1 c= c c= c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0
- 1.0 1 c= c c= h 0.0025 0.0 0.0000 0.0 -0.2911 0.0
- 1.0 1 c=1 c c= c= 0.0025 0.0 0.0000 0.0 0.0173 0.0
- 1.0 1 c=1 c c= c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0
- 1.0 1 c=1 c c= c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0
- 1.0 1 c=1 c c= h 0.0025 0.0 0.0000 0.0 -0.2911 0.0
- 1.0 1 c=2 c c= c= 0.0025 0.0 0.0000 0.0 0.0173 0.0
- 1.0 1 c=2 c c= c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0
- 1.0 1 c=2 c c= c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0
- 1.0 1 c=2 c c= h 0.0025 0.0 0.0000 0.0 -0.2911 0.0
- 1.0 1 h c c= c -0.1143 0.0 0.0000 0.0 -0.1682 0.0
- 1.0 1 h c c= c= 0.1143 0.0 0.0000 0.0 0.1854 0.0
- 1.0 1 h c c= c=1 0.1143 0.0 0.0000 0.0 0.1854 0.0
- 1.0 1 h c c= c=2 0.1143 0.0 0.0000 0.0 0.1854 0.0
- 1.0 1 h c c= h -0.1143 0.0 0.0000 0.0 -0.1349 0.0
- 1.0 1 c c c=1 c -0.0871 0.0 0.0619 0.0 -0.7371 0.0
- 1.0 1 c c c=1 c= 0.2433 0.0 0.0000 0.0 0.1040 0.0
- 1.0 1 c c c=1 c=1 0.2433 0.0 0.0000 0.0 0.1040 0.0
- 1.0 1 c c c=1 c=2 0.2433 0.0 0.0000 0.0 0.1040 0.0
- 1.0 1 c c c=1 h -0.2433 0.0 0.0000 0.0 -0.3281 0.0
- 1.0 1 c= c c=1 c= 0.0025 0.0 0.0000 0.0 0.0173 0.0
- 1.0 1 c= c c=1 c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0
- 1.0 1 c= c c=1 c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0
- 1.0 1 c= c c=1 h 0.0025 0.0 0.0000 0.0 -0.2911 0.0
- 1.0 1 c=1 c c=1 c= 0.0025 0.0 0.0000 0.0 0.0173 0.0
- 1.0 1 c=1 c c=1 c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0
- 1.0 1 c=1 c c=1 c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0
- 1.0 1 c=1 c c=1 h 0.0025 0.0 0.0000 0.0 -0.2911 0.0
- 1.0 1 c=2 c c=1 c= 0.0025 0.0 0.0000 0.0 0.0173 0.0
- 1.0 1 c=2 c c=1 c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0
- 1.0 1 c=2 c c=1 c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0
- 1.0 1 c=2 c c=1 h 0.0025 0.0 0.0000 0.0 -0.2911 0.0
- 1.0 1 h c c=1 c -0.1143 0.0 0.0000 0.0 -0.1682 0.0
- 1.0 1 h c c=1 c= 0.1143 0.0 0.0000 0.0 0.1854 0.0
- 1.0 1 h c c=1 c=1 0.1143 0.0 0.0000 0.0 0.1854 0.0
- 1.0 1 h c c=1 c=2 0.1143 0.0 0.0000 0.0 0.1854 0.0
- 1.0 1 h c c=1 h -0.1143 0.0 0.0000 0.0 -0.1349 0.0
- 1.0 1 c c c=2 c -0.0871 0.0 0.0619 0.0 -0.7371 0.0
- 1.0 1 c c c=2 c= 0.2433 0.0 0.0000 0.0 0.1040 0.0
- 1.0 1 c c c=2 c=1 0.2433 0.0 0.0000 0.0 0.1040 0.0
- 1.0 1 c c c=2 c=2 0.2433 0.0 0.0000 0.0 0.1040 0.0
- 1.0 1 c c c=2 h -0.2433 0.0 0.0000 0.0 -0.3281 0.0
- 1.0 1 c= c c=2 c= 0.0025 0.0 0.0000 0.0 0.0173 0.0
- 1.0 1 c= c c=2 c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0
- 1.0 1 c= c c=2 c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0
- 1.0 1 c= c c=2 h 0.0025 0.0 0.0000 0.0 -0.2911 0.0
- 1.0 1 c=1 c c=2 c= 0.0025 0.0 0.0000 0.0 0.0173 0.0
- 1.0 1 c=1 c c=2 c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0
- 1.0 1 c=1 c c=2 c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0
- 1.0 1 c=1 c c=2 h 0.0025 0.0 0.0000 0.0 -0.2911 0.0
- 1.0 1 c=2 c c=2 c= 0.0025 0.0 0.0000 0.0 0.0173 0.0
- 1.0 1 c=2 c c=2 c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0
- 1.0 1 c=2 c c=2 c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0
- 1.0 1 c=2 c c=2 h 0.0025 0.0 0.0000 0.0 -0.2911 0.0
- 1.0 1 h c c=2 c -0.1143 0.0 0.0000 0.0 -0.1682 0.0
- 1.0 1 h c c=2 c= 0.1143 0.0 0.0000 0.0 0.1854 0.0
- 1.0 1 h c c=2 c=1 0.1143 0.0 0.0000 0.0 0.1854 0.0
- 1.0 1 h c c=2 c=2 0.1143 0.0 0.0000 0.0 0.1854 0.0
- 1.0 1 h c c=2 h -0.1143 0.0 0.0000 0.0 -0.1349 0.0
- 2.1 8 c c c_0 c 0.2904 0.0 1.0177 0.0 -0.1085 0.0
- 2.1 8 c c c_0 cp 0.2904 0.0 1.0177 0.0 -0.1085 0.0
- 2.1 8 c c c_0 h 0.3055 0.0 0.6703 0.0 -0.2816 0.0
- 2.1 8 c c c_0 o_1 0.6989 0.0 1.2089 0.0 -0.0445 0.0
- 2.1 8 cp c c_0 o_1 0.6989 0.0 1.2089 0.0 -0.0445 0.0
- 2.1 8 h c c_0 c -0.4768 0.0 0.6051 0.0 -0.1205 0.0
- 2.1 8 h c c_0 cp -0.4768 0.0 0.6051 0.0 -0.1205 0.0
- 2.1 8 h c c_0 h -0.5265 0.0 0.3627 0.0 -0.1792 0.0
- 2.1 8 h c c_0 o_1 -0.9975 0.0 0.9060 0.0 -0.0195 0.0
- 1.0 1 o c c_0 h -0.0390 0.0 1.4052 0.0 0.0757 0.0
- 1.0 1 o c c_0 o_1 0.6444 0.0 0.7897 0.0 1.0604 0.0
- 2.1 8 c c c_1 n_2 0.1693 0.0 -0.0090 0.0 -0.0687 0.0
- 2.1 8 c c c_1 o_1 0.0442 0.0 0.0292 0.0 0.0562 0.0
- 2.1 8 c c c_1 o_2 1.8341 0.0 2.0603 0.0 -0.0195 0.0
- 2.1 8 h c c_1 n_2 0.1693 0.0 -0.0090 0.0 -0.0687 0.0
- 2.1 8 h c c_1 o_1 -0.1804 0.0 0.0012 0.0 0.0371 0.0
- 2.1 8 h c c_1 o_2 -0.6359 0.0 1.4807 0.0 -0.0438 0.0
- 1.0 1 n c c_1 n -0.0892 0.0 0.1259 0.0 -0.0884 0.0
- 1.0 1 n c c_1 o_1 0.0899 0.0 0.1220 0.0 0.0905 0.0
- 1.3 1 n+ c c_1 n -0.0892 0.0 0.1259 0.0 -0.0884 0.0
- 1.3 1 n+ c c_1 o_1 0.0899 0.0 0.1220 0.0 0.0905 0.0
- 1.3 1 c c cp cp -0.2802 0.0 -0.0678 0.0 -0.0122 0.0
- 1.3 1 c c cp np -0.2802 0.0 -0.0678 0.0 -0.0122 0.0
- 1.5 1 cp c cp cp -0.2802 0.0 -0.0678 0.0 -0.0122 0.0
- 2.0 1 h c cp cp -0.2801 0.0 -0.0678 0.0 -0.0122 0.0
- 1.0 1 h c cp cp -0.2802 0.0 -0.0678 0.0 -0.0122 0.0
- 1.3 1 h c cp np -0.2802 0.0 -0.0678 0.0 -0.0122 0.0
- 1.0 1 c c n c -0.0017 0.0 -0.0072 0.0 0.0008 0.0
- 1.0 1 c c n c_1 0.0143 0.0 -0.0132 0.0 0.0091 0.0
- 1.0 1 c c n h* -0.0483 0.0 -0.0077 0.0 -0.0014 0.0
- 1.3 1 c- c n c_1 -0.0688 0.0 0.0762 0.0 -0.0618 0.0
- 1.3 1 c- c n h* 0.0546 0.0 0.0756 0.0 0.0728 0.0
- 1.0 1 c_1 c n c -0.0036 0.0 0.0049 0.0 0.0039 0.0
- 1.0 1 c_1 c n c_1 -0.0688 0.0 0.0762 0.0 -0.0618 0.0
- 1.0 1 c_1 c n h* 0.0546 0.0 0.0756 0.0 0.0728 0.0
- 1.0 1 h c n c 0.0406 0.0 0.0354 0.0 -0.1649 0.0
- 1.0 1 h c n c_1 0.0219 0.0 -0.0260 0.0 0.0714 0.0
- 1.0 1 h c n h* -0.0148 0.0 -0.0791 0.0 -0.0148 0.0
- 1.0 1 c c n+ c 0.7077 0.0 -0.3744 0.0 -0.1914 0.0
- 1.0 1 c c n+ h+ -0.8792 0.0 -0.5978 0.0 -0.3242 0.0
- 1.3 1 c_0 c n+ h+ -0.8792 0.0 -0.5978 0.0 -0.3242 0.0
- 1.3 1 c_1 c n+ h+ -0.8792 0.0 -0.5978 0.0 -0.3242 0.0
- 1.0 1 h c n+ c 0.3624 0.0 0.1012 0.0 -0.2486 0.0
- 1.0 1 h c n+ h+ -0.2458 0.0 -0.2789 0.0 -0.0294 0.0
- 1.1 1 c c n= cr 0.0143 0.0 -0.0132 0.0 0.0091 0.0
- 1.1 1 h c n= cr 0.5865 0.0 -0.5482 0.0 -0.2767 0.0
- 1.1 1 c c n=1 cr 0.0143 0.0 -0.0132 0.0 0.0091 0.0
- 1.1 1 h c n=1 cr 0.5865 0.0 -0.5482 0.0 -0.2767 0.0
- 1.1 1 c c n=2 cr 0.0143 0.0 -0.0132 0.0 0.0091 0.0
- 1.1 1 h c n=2 cr 0.5865 0.0 -0.5482 0.0 -0.2767 0.0
- 2.1 7 c c n_2 c_1 0.0000 0.0 0.0000 0.0 -0.2263 0.0
- 2.1 7 c c n_2 c_2 0.0000 0.0 0.0000 0.0 -0.2263 0.0
- 2.1 7 c c n_2 hn2 0.0000 0.0 0.0000 0.0 -0.3263 0.0
- 2.1 7 h c n_2 c_1 0.0000 0.0 0.0000 0.0 -0.2263 0.0
- 2.1 7 h c n_2 c_2 0.0000 0.0 0.0000 0.0 -0.2263 0.0
- 2.1 7 h c n_2 hn2 0.0000 0.0 0.0000 0.0 -0.3263 0.0
- 1.0 1 c c na c -0.1406 0.0 0.4168 0.0 0.0150 0.0
- 1.0 1 c c na h* -1.1506 0.0 -0.6344 0.0 -0.1845 0.0
- 1.0 1 h c na c 0.1904 0.0 -0.1342 0.0 -0.2460 0.0
- 1.0 1 h c na h* -0.5187 0.0 -0.4837 0.0 -0.1692 0.0
- 1.0 1 c c nr c+ -5.4418 0.0 -0.0437 0.0 0.8035 0.0
- 1.0 1 c c nr h* -5.0724 0.0 -0.4980 0.0 -0.4381 0.0
- 1.0 1 h c nr c+ 2.8272 0.0 -0.3930 0.0 -0.3847 0.0
- 1.0 1 h c nr h* 1.2659 0.0 -0.7739 0.0 0.0378 0.0
- 1.0 1 c c o c -0.5203 0.0 -0.3028 0.0 -0.3450 0.0
- 1.0 1 c c o c_0 0.1302 0.0 -0.3250 0.0 0.1134 0.0
- 1.0 1 c c o h* -0.6732 0.0 -0.4778 0.0 -0.1670 0.0
- 1.0 1 c_0 c o c_0 -1.8534 0.0 0.1981 0.0 0.2423 0.0
- 1.0 1 h c o c 0.5302 0.0 0.0000 0.0 -0.3966 0.0
- 1.0 1 h c o c_0 0.9513 0.0 0.1155 0.0 0.0720 0.0
- 1.4 1 h c o cp 0.9513 0.0 0.1155 0.0 0.0720 0.0
- 1.0 1 h c o h* 0.1863 0.0 -0.4338 0.0 -0.2121 0.0
- 2.1 6 c c o_2 c_1 0.0000 0.0 0.0000 0.0 -0.1932 0.0
- 2.1 7 c c o_2 c_2 0.0000 0.0 0.0000 0.0 -0.0882 0.0
- 2.1 6 c_1 c o_2 c_1 0.0000 0.0 0.0000 0.0 -0.1932 0.0
- 2.1 6 h c o_2 c_1 0.0000 0.0 0.0000 0.0 -0.1932 0.0
- 2.1 7 h c o_2 c_2 0.0000 0.0 0.0000 0.0 -0.0882 0.0
- 2.0 5 c c oz cz 0.0000 0.0 0.0000 0.0 -0.1932 0.0
- 2.0 5 h c oz cz 0.0000 0.0 0.0000 0.0 -0.1932 0.0
- 2.0 5 oz c oz cz 0.0000 0.0 0.0000 0.0 -0.1932 0.0
- 1.0 1 c c s c -0.5073 0.0 0.0155 0.0 -0.0671 0.0
- 1.0 1 c c s h -0.4871 0.0 -0.4514 0.0 -0.1428 0.0
- 1.0 1 c c s s -0.6269 0.0 -0.9598 0.0 -0.4957 0.0
- 1.0 1 h c s c -0.3338 0.0 -0.0684 0.0 -0.1706 0.0
- 1.0 1 h c s h -0.5374 0.0 -0.5091 0.0 -0.1361 0.0
- 1.0 1 h c s s -0.0610 0.0 -0.6387 0.0 -0.3072 0.0
- 1.0 1 s c s c -1.9835 0.0 -1.9213 0.0 -0.3816 0.0
- 1.0 1 s c s h -0.0591 0.0 -0.6235 0.0 -0.0788 0.0
- 2.2 9 c c si c 0.0000 0.0 0.0000 0.0 -0.0657 0.0
- 2.2 9 c c si cp 0.0000 0.0 0.0000 0.0 -0.0657 0.0
- 2.2 9 c c si h 0.0000 0.0 0.0000 0.0 -0.0657 0.0
- 2.2 9 c c si si -0.3500 0.0 0.0000 0.0 -0.0657 0.0
- 2.2 9 cp c si c 0.0000 0.0 0.0000 0.0 -0.0657 0.0
- 2.2 9 cp c si cp 0.0000 0.0 0.0000 0.0 -0.0657 0.0
- 2.2 9 cp c si h 0.0000 0.0 0.0000 0.0 -0.0657 0.0
- 2.2 9 cp c si si 0.0000 0.0 0.0000 0.0 -0.0657 0.0
- 2.2 9 h c si c 0.0000 0.0 0.0000 0.0 -0.0657 0.0
- 2.2 9 h c si cp 0.0000 0.0 0.0000 0.0 -0.0657 0.0
- 2.2 9 h c si h 0.0000 0.0 0.0000 0.0 -0.0657 0.0
- 2.2 9 h c si si 0.0000 0.0 0.0000 0.0 -0.0657 0.0
- 1.0 4 h c sio c -1.3513 0.0 0.0000 0.0 -0.0580 0.0
- 1.0 4 h c sio h -0.9301 0.0 0.0000 0.0 -0.1259 0.0
- 1.0 4 h c sio osi -1.3513 0.0 0.0000 0.0 -0.0580 0.0
- 1.0 1 nr c+ nr c -0.6197 0.0 3.0539 0.0 0.1861 0.0
- 1.0 1 nr c+ nr h* -7.2378 0.0 1.9150 0.0 0.1436 0.0
- 1.0 1 c c= c= c 0.0860 0.0 5.1995 0.0 0.0000 0.0
- 1.0 1 c c= c= h 0.0000 0.0 5.2097 0.0 0.0000 0.0
- 1.0 1 h c= c= h 0.0000 0.0 4.8974 0.0 0.0000 0.0
- 1.0 1 c c= c=1 c 0.0860 0.0 5.1995 0.0 0.0000 0.0
- 1.0 1 c c= c=1 h 0.0000 0.0 5.2097 0.0 0.0000 0.0
- 1.0 1 h c= c=1 c 0.0000 0.0 5.2097 0.0 0.0000 0.0
- 1.0 1 h c= c=1 h 0.0000 0.0 4.8974 0.0 0.0000 0.0
- 1.0 1 c c= c=2 c 0.0860 0.0 5.1995 0.0 0.0000 0.0
- 1.0 1 c c= c=2 h 0.0000 0.0 5.2097 0.0 0.0000 0.0
- 1.0 1 h c= c=2 c 0.0000 0.0 5.2097 0.0 0.0000 0.0
- 1.0 1 h c= c=2 h 0.0000 0.0 4.8974 0.0 0.0000 0.0
- 2.1 8 o_1 c_0 cp cp 0.0000 0.0 0.9063 0.0 0.0000 0.0
- 1.0 1 o_1 c_0 o c 0.8905 0.0 3.2644 0.0 0.2646 0.0
- 2.1 8 n_2 c_1 cp cp 0.0000 0.0 0.9063 0.0 0.0000 0.0
- 2.1 6 o_1 c_1 cp cp 0.0000 0.0 0.9063 0.0 0.0000 0.0
- 2.1 6 o_2 c_1 cp cp 0.0000 0.0 0.9063 0.0 0.0000 0.0
- 1.0 1 h c_1 n c_1 0.1907 0.0 1.1212 0.0 0.0426 0.0
- 1.0 1 n c_1 n h* -0.7358 0.0 0.4643 0.0 -1.1098 0.0
- 1.0 1 o_1 c_1 n c 0.8297 0.0 3.7234 0.0 -0.0495 0.0
- 1.0 1 o_1 c_1 n c_1 -0.4066 0.0 1.2513 0.0 -0.7507 0.0
- 1.0 1 o_1 c_1 n h* -1.6938 0.0 2.7386 0.0 -0.3360 0.0
- 2.1 8 c c_1 n_2 c -0.7532 0.0 2.7392 0.0 0.0907 0.0
- 2.1 8 c c_1 n_2 hn2 -0.8236 0.0 2.1467 0.0 -0.2142 0.0
- 2.1 8 cp c_1 n_2 c -1.1077 0.0 2.0082 0.0 0.0000 0.0
- 2.1 8 cp c_1 n_2 cp -1.1077 0.0 2.0082 0.0 0.0000 0.0
- 2.1 8 cp c_1 n_2 hn2 -1.1077 0.0 2.0082 0.0 0.0000 0.0
- 2.1 8 h c_1 n_2 c 0.3345 0.0 2.5838 0.0 -0.4006 0.0
- 2.1 8 h c_1 n_2 hn2 -0.0078 0.0 2.6186 0.0 -0.0900 0.0
- 2.1 7 o_1 c_1 n_2 c 0.0000 0.0 2.0521 0.0 0.0000 0.0
- 2.1 7 o_1 c_1 n_2 cp 0.0000 0.0 2.0521 0.0 0.0000 0.0
- 2.1 7 o_1 c_1 n_2 hn2 0.0000 0.0 2.0521 0.0 0.0000 0.0
- 1.0 1 o_1 c_1 o h* -2.7332 0.0 2.9646 0.0 -0.0155 0.0
- 2.1 8 * c_1 o_2 * -2.5594 0.0 2.2013 0.0 0.0325 0.0
- 2.1 8 c c_1 o_2 c -2.5594 0.0 2.2013 0.0 0.0325 0.0
- 2.1 8 c c_1 o_2 ho2 -2.9126 0.0 1.0199 0.0 -0.2077 0.0
- 2.1 6 c=1 c_1 o_2 ho2 -1.1077 0.0 2.0082 0.0 0.0000 0.0
- 2.1 6 cp c_1 o_2 c -1.1077 0.0 2.0082 0.0 0.0000 0.0
- 2.1 6 cp c_1 o_2 cp -1.1077 0.0 2.0082 0.0 0.0000 0.0
- 2.1 6 cp c_1 o_2 ho2 -1.1077 0.0 2.0082 0.0 0.0000 0.0
- 2.1 8 h c_1 o_2 c -0.9993 0.0 0.2131 0.0 -0.4274 0.0
- 2.1 8 h c_1 o_2 ho2 -1.4540 0.0 0.8387 0.0 -0.4912 0.0
- 2.1 6 o_1 c_1 o_2 c 0.0000 0.0 2.2089 0.0 0.0000 0.0
- 2.1 6 o_1 c_1 o_2 cp 0.0000 0.0 2.2089 0.0 0.0000 0.0
- 2.1 6 o_1 c_1 o_2 ho2 0.0000 0.0 2.2089 0.0 0.0000 0.0
- 2.1 7 n_2 c_2 n_2 c -1.0632 0.0 1.5632 0.0 0.0000 0.0
- 2.1 7 n_2 c_2 n_2 cp -1.0632 0.0 1.5632 0.0 0.0000 0.0
- 2.1 7 n_2 c_2 n_2 hn2 -1.0632 0.0 1.5632 0.0 0.0000 0.0
- 2.1 7 o_1 c_2 n_2 c 0.0000 0.0 2.0521 0.0 0.0000 0.0
- 2.1 7 o_1 c_2 n_2 cp 0.0000 0.0 2.0521 0.0 0.0000 0.0
- 2.1 7 o_1 c_2 n_2 hn2 0.0000 0.0 2.0521 0.0 0.0000 0.0
- 2.1 7 o_2 c_2 n_2 c -1.7177 0.0 1.8863 0.0 0.0000 0.0
- 2.1 7 o_2 c_2 n_2 cp -1.7177 0.0 1.8863 0.0 0.0000 0.0
- 2.1 7 o_2 c_2 n_2 hn2 -1.7177 0.0 1.8863 0.0 0.0000 0.0
- 2.1 7 n_2 c_2 o_2 c -2.9522 0.0 2.4047 0.0 0.0000 0.0
- 2.1 7 n_2 c_2 o_2 cp -2.9522 0.0 2.4047 0.0 0.0000 0.0
- 2.1 7 n_2 c_2 o_2 ho2 -2.9522 0.0 2.4047 0.0 0.0000 0.0
- 2.1 7 o_1 c_2 o_2 c 0.0000 0.0 1.8099 0.0 0.0000 0.0
- 2.1 7 o_1 c_2 o_2 cp 0.0000 0.0 1.8099 0.0 0.0000 0.0
- 2.1 7 o_1 c_2 o_2 ho2 0.0000 0.0 1.8099 0.0 0.0000 0.0
- 2.1 7 o_2 c_2 o_2 c -2.9522 0.0 2.4047 0.0 0.0000 0.0
- 2.1 7 o_2 c_2 o_2 cp -2.9522 0.0 2.4047 0.0 0.0000 0.0
- 2.1 7 o_2 c_2 o_2 ho2 -2.9522 0.0 2.4047 0.0 0.0000 0.0
- 1.0 1 c cp cp cp 0.0000 0.0 4.4072 0.0 0.0000 0.0
- 1.0 1 c cp cp h 0.0000 0.0 1.5590 0.0 0.0000 0.0
- 1.3 1 c cp cp nh 0.0000 0.0 3.0202 0.0 0.0000 0.0
- 2.1 8 c_0 cp cp cp 0.0000 0.0 4.6282 0.0 0.0000 0.0
- 2.1 8 c_0 cp cp h 0.0000 0.0 2.1670 0.0 0.0000 0.0
- 2.1 6 c_1 cp cp cp 0.0000 0.0 4.6282 0.0 0.0000 0.0
- 2.1 6 c_1 cp cp h 0.0000 0.0 2.1670 0.0 0.0000 0.0
- 1.0 1 cp cp cp cp 8.3667 0.0 1.1932 0.0 0.0000 0.0
- 1.0 1 cp cp cp h 0.0000 0.0 3.9661 0.0 0.0000 0.0
- 2.1 7 cp cp cp n_2 0.0000 0.0 3.4040 0.0 0.0000 0.0
- 1.0 1 cp cp cp nh 11.5270 0.0 2.7183 0.0 0.0000 0.0
- 1.0 1 cp cp cp nn 0.0000 0.0 5.3826 0.0 0.0000 0.0
- 1.0 1 cp cp cp np 0.0000 0.0 4.7675 0.0 0.0000 0.0
- 1.0 1 cp cp cp o 0.0000 0.0 4.8498 0.0 0.0000 0.0
- 2.1 6 cp cp cp o_2 0.0000 0.0 2.5372 0.0 0.0000 0.0
- 1.0 1 cp cp cp op 0.0000 0.0 10.6923 0.0 0.0000 0.0
- 2.0 5 cp cp cp oz 0.0000 0.0 4.6282 0.0 0.0000 0.0
- 3.1 12 cp cp cp p= 0.0000 0.0 5.4768 0.0 0.0000 0.0
- 2.2 9 cp cp cp si 0.0000 0.0 4.3270 0.0 0.0000 0.0
- 1.0 1 cp cp cp sp 0.0000 0.0 9.2097 0.0 0.0000 0.0
- 1.0 1 h cp cp h 0.0000 0.0 1.8769 0.0 0.0000 0.0
- 2.1 7 h cp cp n_2 0.0000 0.0 3.4040 0.0 0.0000 0.0
- 1.0 1 h cp cp nh 0.0000 0.0 3.0202 0.0 0.0000 0.0
- 1.0 1 h cp cp nn 0.0000 0.0 1.3331 0.0 0.0000 0.0
- 1.0 1 h cp cp np 0.0000 0.0 3.6689 0.0 0.0000 0.0
- 1.0 1 h cp cp o 0.0000 0.0 1.7234 0.0 0.0000 0.0
- 2.1 6 h cp cp o_2 0.0000 0.0 2.1670 0.0 0.0000 0.0
- 1.0 1 h cp cp op 0.0000 0.0 3.3516 0.0 0.0000 0.0
- 2.0 5 h cp cp oz 0.0000 0.0 2.1670 0.0 0.0000 0.0
- 3.1 12 h cp cp p= 0.0000 0.0 2.2698 0.0 0.0000 0.0
- 2.2 9 h cp cp si 0.0000 0.0 1.5093 0.0 0.0000 0.0
- 1.0 1 h cp cp sp 0.0000 0.0 3.7957 0.0 0.0000 0.0
- 1.0 1 nh cp cp nh 0.0000 0.0 12.7748 0.0 0.0000 0.0
- 1.0 1 nh cp cp np 0.0000 0.0 4.8266 0.0 0.0000 0.0
- 1.0 1 np cp cp np 0.0000 0.0 8.8338 0.0 0.0000 0.0
- 1.0 1 np cp cp op 0.0000 0.0 9.7415 0.0 0.0000 0.0
- 1.0 1 np cp cp sp 0.0000 0.0 8.5974 0.0 0.0000 0.0
- 2.1 7 cp cp n_2 c_1 0.0000 0.0 0.8107 0.0 0.0000 0.0
- 2.1 7 cp cp n_2 c_2 0.0000 0.0 0.8107 0.0 0.0000 0.0
- 2.1 7 cp cp n_2 hn2 0.0000 0.0 0.6107 0.0 0.0000 0.0
- 1.0 1 cp cp nh cp 10.8765 0.0 6.3475 0.0 0.0000 0.0
- 1.0 1 cp cp nh h* 0.0000 0.0 1.8202 0.0 0.0000 0.0
- 1.0 1 cp cp nh np 0.0000 0.0 10.7803 0.0 0.0000 0.0
- 1.0 1 h cp nh cp 0.0000 0.0 3.7848 0.0 0.0000 0.0
- 1.0 1 h cp nh h* 0.0000 0.0 1.3342 0.0 0.0000 0.0
- 1.0 1 h cp nh np 0.0000 0.0 4.1751 0.0 0.0000 0.0
- 1.0 1 nh cp nh cp 0.0000 0.0 23.0443 0.0 0.0000 0.0
- 1.0 1 nh cp nh h* 0.0000 0.0 7.0570 0.0 0.0000 0.0
- 1.0 1 np cp nh cp 0.0000 0.0 20.0173 0.0 0.0000 0.0
- 1.0 1 np cp nh h* 0.0000 0.0 3.5096 0.0 0.0000 0.0
- 1.0 1 cp cp nn h* 0.0000 0.0 1.2190 0.0 0.0000 0.0
- 1.0 1 np cp nn h* 0.0000 0.0 2.0184 0.0 0.0000 0.0
- 1.3 1 c cp np cp 0.0000 0.0 5.6183 0.0 0.0000 0.0
- 1.0 1 cp cp np cp 0.0000 0.0 6.8517 0.0 0.0000 0.0
- 1.0 1 cp cp np nh 0.0000 0.0 5.1942 0.0 0.0000 0.0
- 1.0 1 cp cp np np 0.0000 0.0 12.0680 0.0 0.0000 0.0
- 1.0 1 h cp np cp 0.0000 0.0 5.6183 0.0 0.0000 0.0
- 1.0 1 h cp np nh 0.0000 0.0 5.2455 0.0 0.0000 0.0
- 1.0 1 h cp np np 0.0000 0.0 6.3346 0.0 0.0000 0.0
- 1.0 1 nh cp np cp 0.0000 0.0 9.7830 0.0 0.0000 0.0
- 1.0 1 nn cp np cp 0.0000 0.0 6.7119 0.0 0.0000 0.0
- 1.0 1 np cp np cp 0.0000 0.0 7.4664 0.0 0.0000 0.0
- 1.0 1 op cp np cp 0.0000 0.0 15.3660 0.0 0.0000 0.0
- 1.0 1 op cp np np 0.0000 0.0 11.8577 0.0 0.0000 0.0
- 1.0 1 sp cp np cp 0.0000 0.0 13.6743 0.0 0.0000 0.0
- 1.0 1 sp cp np np 0.0000 0.0 11.5762 0.0 0.0000 0.0
- 1.4 1 cp cp o c 0.0000 0.0 1.5000 0.0 0.0000 0.0
- 1.0 1 cp cp o h* -0.6900 0.0 0.5097 0.0 0.0095 0.0
- 2.1 6 cp cp o_2 c_1 0.0000 0.0 0.4561 0.0 0.0000 0.0
- 2.1 7 cp cp o_2 c_2 0.0000 0.0 0.4961 0.0 0.0000 0.0
- 1.0 1 cp cp op cp 0.0000 0.0 27.5402 0.0 0.0000 0.0
- 1.0 1 h cp op cp 0.0000 0.0 2.6043 0.0 0.0000 0.0
- 1.0 1 np cp op cp 0.0000 0.0 30.4292 0.0 0.0000 0.0
- 2.0 5 cp cp oz cz -2.4045 0.0 0.4561 0.0 0.0000 0.0
- 2.0 5 h cp oz cz 0.0000 0.0 0.0000 0.0 0.0000 0.0
- 3.1 12 * cp p= * -0.2717 0.0 1.1901 0.0 0.0000 0.0
- 3.1 12 cp cp p= h -0.2717 0.0 1.1901 0.0 0.0000 0.0
- 3.1 12 cp cp p= n= -0.2717 0.0 1.1901 0.0 0.0000 0.0
- 2.2 9 cp cp si c 0.0000 0.0 0.0000 0.0 -0.0231 0.0
- 2.2 9 cp cp si h 0.0000 0.0 0.0000 0.0 -0.0231 0.0
- 2.2 9 cp cp si si 0.0000 0.0 -0.1000 0.0 -0.0231 0.0
- 1.0 1 cp cp sp cp 0.0000 0.0 31.5576 0.0 0.0000 0.0
- 1.0 1 h cp sp cp 0.0000 0.0 4.2145 0.0 0.0000 0.0
- 1.0 1 np cp sp cp 0.0000 0.0 21.1715 0.0 0.0000 0.0
- 1.1 1 nr cr n= c -7.3589 0.0 0.4643 0.0 -0.1098 0.0
- 1.1 1 nr cr n=1 c -7.3589 0.0 0.4643 0.0 -0.1098 0.0
- 1.1 1 nr cr n=2 c -7.3589 0.0 0.4643 0.0 -0.1098 0.0
- 1.1 1 n= cr nr h* -0.7358 0.0 0.4643 0.0 -1.1098 0.0
- 1.1 1 n=1 cr nr h* -0.7358 0.0 0.4643 0.0 -1.1098 0.0
- 1.1 1 n=2 cr nr h* -0.7358 0.0 0.4643 0.0 -1.1098 0.0
- 1.1 1 nr cr nr h* -7.2378 0.0 1.9150 0.0 0.1436 0.0
- 2.0 5 oo cz oz c -4.2342 0.0 1.8099 0.0 0.0000 0.0
- 2.0 5 oo cz oz cp -3.4253 0.0 2.3292 0.0 0.0000 0.0
- 2.0 5 oo cz oz ho2 -3.0147 0.0 1.6536 0.0 0.0000 0.0
- 2.0 5 oz cz oz c -4.0149 0.0 1.8643 0.0 0.0000 0.0
- 2.0 5 oz cz oz cp -3.2773 0.0 1.3788 0.0 0.0000 0.0
- 2.0 5 oz cz oz ho2 -3.0513 0.0 1.4279 0.0 -0.1216 0.0
- 3.1 12 * n p= * 0.0000 0.0 0.0000 0.0 0.0000 0.0
- 3.1 12 h* n p= h 0.0000 0.0 0.0000 0.0 0.0000 0.0
- 3.1 12 h* n p= n= 0.0000 0.0 0.0000 0.0 0.0000 0.0
- 3.1 12 h* n p= o 0.0000 0.0 0.0000 0.0 0.0000 0.0
- 3.1 12 * n= p= * 0.0000 0.0 0.0000 0.0 -0.3500 0.0
- 3.1 12 h* n= p= cl 0.0000 0.0 0.0000 0.0 -0.3500 0.0
- 3.1 12 h* n= p= cp 0.0000 0.0 0.0000 0.0 -0.3500 0.0
- 3.1 12 h* n= p= f 0.0000 0.0 0.0000 0.0 -0.3500 0.0
- 3.1 12 h* n= p= h 0.0000 0.0 0.0000 0.0 -0.3500 0.0
- 3.1 12 h* n= p= o 0.0000 0.0 0.0000 0.0 -0.3500 0.0
- 3.1 12 p= n= p= h 0.0000 0.0 0.0000 0.0 0.0000 0.0
- 3.1 12 p= n= p= n= 0.0000 0.0 0.0000 0.0 0.0000 0.0
- 1.0 1 cp nh np cp 0.0000 0.0 14.4766 0.0 0.0000 0.0
- 1.0 1 h* nh np cp 0.0000 0.0 7.4549 0.0 0.0000 0.0
- 1.0 1 cp np np cp 0.0000 0.0 13.7232 0.0 0.0000 0.0
- 3.1 12 * o p= * 5.7083 0.0 2.1176 0.0 0.0000 0.0
- 3.1 12 h* o p= h 5.7083 0.0 2.1176 0.0 0.0000 0.0
- 3.1 12 h* o p= n= 5.7083 0.0 2.1176 0.0 0.0000 0.0
- 3.1 12 h* o p= o 5.7083 0.0 2.1176 0.0 0.0000 0.0
- 3.0 10 az oas sz oas -4.8417 0.0 -0.6233 0.0 -1.7530 0.0
- 3.0 10 az oas sz ob -2.3957 0.0 0.4026 0.0 0.0077 0.0
- 3.0 10 az oas sz osh 1.0239 0.0 0.2734 0.0 0.0173 0.0
- 3.0 10 az oas sz oss 0.2875 0.0 1.0574 0.0 -0.0222 0.0
- 3.0 10 az ob sz oas -23.4547 0.0 5.3019 0.0 1.7206 0.0
- 3.0 10 az ob sz ob -2.3957 0.0 0.4026 0.0 0.0077 0.0
- 3.0 10 az ob sz osh -20.7064 0.0 4.3987 0.0 -0.5242 0.0
- 3.0 10 az ob sz oss -23.4547 0.0 5.3019 0.0 1.7206 0.0
- 3.0 10 hb ob sz oas -15.3826 0.0 -4.7952 0.0 0.6596 0.0
- 3.0 10 hb ob sz ob -12.5965 0.0 -5.0843 0.0 0.2414 0.0
- 3.0 10 hb ob sz osh -12.5965 0.0 -5.0843 0.0 0.2414 0.0
- 3.0 10 hb ob sz oss -15.3826 0.0 -4.7952 0.0 0.6596 0.0
- 3.0 10 hos ob sz ob -0.5851 0.0 -1.4467 0.0 -0.3115 0.0
- 3.0 10 sz ob sz ob -2.3957 0.0 0.4026 0.0 0.0077 0.0
- 3.0 10 hos osh sz oas 1.1145 0.0 -0.4708 0.0 -0.3937 0.0
- 3.0 10 hos osh sz ob -0.5851 0.0 -1.4467 0.0 -0.3115 0.0
- 3.0 10 hos osh sz osh 0.4627 0.0 0.1147 0.0 0.0390 0.0
- 3.0 10 hos osh sz oss 2.3777 0.0 -0.0069 0.0 -0.5244 0.0
- 1.0 4 h* osi sio c -0.6741 0.0 0.3661 0.0 -0.1008 0.0
- 1.0 4 h* osi sio h -0.7720 0.0 0.9364 0.0 -0.1169 0.0
- 1.0 4 h* osi sio osi -0.6741 0.0 0.3661 0.0 -0.1008 0.0
- 1.0 4 sio osi sio c 0.0000 0.0 0.0000 0.0 -0.1300 0.0
- 1.0 4 sio osi sio h 0.0000 0.0 0.0000 0.0 -0.1300 0.0
- 1.0 4 sio osi sio osi 0.3000 0.0 0.3658 0.0 0.0000 0.0
- 3.0 10 sz oss sz oas -0.3747 0.0 0.3232 0.0 -0.0194 0.0
- 3.0 10 sz oss sz ob -2.3957 0.0 0.4026 0.0 0.0077 0.0
- 3.0 10 sz oss sz osh -0.2403 0.0 0.1673 0.0 0.0002 0.0
- 3.0 10 sz oss sz oss -0.3417 0.0 0.0961 0.0 0.1683 0.0
- 1.0 1 c s s c -1.8578 0.0 -3.8321 0.0 -0.4469 0.0
- 1.0 1 c s s h -0.4956 0.0 -3.4601 0.0 -0.2482 0.0
- 1.0 1 h s s h -0.0528 0.0 -3.5171 0.0 -0.2394 0.0
- 2.2 9 c si si c 0.0000 0.0 0.0000 0.0 -0.0653 0.0
- 2.2 9 c si si cp 0.0000 0.0 0.0000 0.0 -0.0653 0.0
- 2.2 9 c si si h 0.0000 0.0 0.0000 0.0 -0.0653 0.0
- 2.2 9 c si si si 0.0000 0.0 0.0000 0.0 -0.0653 0.0
- 2.2 9 cp si si cp 0.0000 0.0 0.0000 0.0 -0.0653 0.0
- 2.2 9 cp si si h 0.0000 0.0 0.0000 0.0 -0.0653 0.0
- 2.2 9 cp si si si 0.0000 0.0 0.0000 0.0 -0.0653 0.0
- 2.2 9 h si si h 0.0000 0.0 0.0000 0.0 -0.0653 0.0
- 2.2 9 h si si si 0.0000 0.0 0.0000 0.0 -0.0653 0.0
- 2.2 9 si si si si 0.0000 0.0 0.0000 0.0 -0.0653 0.0
-
-
-#wilson_out_of_plane cff91
-
-> E = K * (Chi - Chi0)^2
-
-!Ver Ref I J K L KChi Chi0
-!--- --- ----- ----- ----- ----- -------- ---------
- 1.0 1 nr c+ nr nr 54.4060 0.0000
- 1.0 1 c c- o- o- 44.1500 0.0000
- 1.0 1 h c- o- o- 45.7520 0.0000
- 1.0 1 c c= c c= 2.0568 0.0000
- 1.0 1 c c= c= h 2.0765 0.0000
- 1.0 1 c= c= h h 2.8561 0.0000
- 1.0 1 c c_0 c o_1 38.7949 0.0000
- 1.0 1 c c_0 cp o_1 38.7949 0.0000
- 1.0 1 c c_0 h o_1 38.4069 0.0000
- 1.0 1 c c_0 o o_1 46.9264 0.0000
- 1.0 1 cp c_0 cp o_1 38.7949 0.0000
- 1.0 1 cp c_0 h o_1 38.4069 0.0000
- 1.0 1 h c_0 h o_1 37.8733 0.0000
- 1.0 1 h c_0 o o_1 45.3800 0.0000
- 2.1 8 c c_1 n_2 o_1 24.3329 0.0000
- 2.1 8 c c_1 o_1 o_2 46.9264 0.0000
- 2.1 8 cp c_1 n_2 o_1 49.3740 0.0000
- 2.1 6 cp c_1 o_1 o_2 49.3740 0.0000
- 2.1 7 h c_1 n_2 o_1 23.1691 0.0000
- 2.1 8 h c_1 o_1 o_2 45.3800 0.0000
- 2.1 7 n_2 c_2 n_2 o_1 59.3740 0.0000
- 2.1 7 n_2 c_2 o_1 o_2 49.3740 0.0000
- 2.1 7 o_1 c_2 o_2 o_2 51.6374 0.0000
- 2.0 5 c cp cp cp 7.8153 0.0000
- 1.0 1 c cp cp cp 6.9644 0.0000
- 1.3 1 c cp cp np 10.4920 0.0000
- 2.1 6 c_1 cp cp cp 17.0526 0.0000
- 1.0 1 cp cp cp cp 7.1794 0.0000
- 3.1 12 cp cp cp h 4.8912 0.0000
- 1.0 1 cp cp cp h 7.6012 0.0000
- 2.1 7 cp cp cp n_2 17.0526 0.0000
- 1.0 1 cp cp cp nh 8.3206 0.0000
- 1.0 1 cp cp cp nn 10.7855 0.0000
- 1.0 1 cp cp cp o 13.0421 0.0000
- 2.1 6 cp cp cp o_2 -8.8126 0.0000
- 2.0 5 cp cp cp oz 19.8126 0.0000
- 3.1 12 cp cp cp p= 6.7092 0.0000
- 2.2 9 cp cp cp si 5.3654 0.0000
- 1.0 1 cp cp h nh 7.9682 0.0000
- 1.0 1 cp cp h np 10.4920 0.0000
- 1.0 1 cp cp h op 8.1654 0.0000
- 1.0 1 cp cp h sp 5.5684 0.0000
- 1.0 1 h cp nh nh 10.2877 0.0000
- 1.0 1 h cp nh np 8.8464 0.0000
- 1.0 1 h cp np np 14.3802 0.0000
- 1.0 1 h cp np op 10.8102 0.0000
- 1.0 1 h cp np sp 7.3414 0.0000
- 1.0 1 nn cp np np 15.0921 0.0000
- 1.1 1 n= cr nr nr 54.4060 0.0000
- 2.0 5 oo cz oz oz 51.6374 0.0000
- 1.0 1 c n c c_1 0.0000 0.0000
- 1.0 1 c n c_1 h* 0.0000 0.0000
- 1.0 1 c_1 n c_1 h* 0.0000 0.0000
- 1.0 1 c_1 n h* h* 0.0000 0.0000
- 1.1 1 c n= cr h* 0.3176 0.0000
- 2.1 8 c n_2 c_1 hn2 -5.3119 0.0000
- 2.1 7 c n_2 c_2 hn2 -5.3119 0.0000
- 2.1 8 c_1 n_2 cp hn2 4.4181 0.0000
- 2.1 8 c_1 n_2 hn2 hn2 -6.5636 0.0000
- 2.1 7 c_2 n_2 cp hn2 4.4181 0.0000
- 2.1 7 c_2 n_2 hn2 hn2 -6.5636 0.0000
- 1.0 1 c na c c 0.0000 0.0000
- 1.0 1 c na c h* 0.0000 0.0000
- 1.0 1 c na h* h* 0.0000 0.0000
- 1.0 1 cp nh cp h* 5.9154 0.0000
- 1.0 1 cp nh h* np 4.9959 0.0000
- 1.0 1 cp nn h* h* 0.0000 0.0000
- 1.0 1 c nr c+ h* 0.3176 0.0000
- 1.0 1 c+ nr h* h* 1.0035 0.0000
- 1.1 1 cr nr h* h* 1.0035 0.0000
- 3.0 10 az ob hb sz 116.0100 3.8934
-
-
-#wilson_out_of_plane cff91_auto
-
-> E = K * (Chi - Chi0)^2
-
-!Ver Ref I J K L KChi Chi0
-!--- --- ----- ----- ----- ----- -------- ---------
- 2.0 1 * c'_ * * 36.0000 0.0000
- 2.0 1 * c+_ * * 54.4060 0.0000
- 2.0 1 * c=_ * * 2.0568 0.0000
- 2.0 1 * cp_ * * 10.0000 0.0000
- 2.0 1 * n=_ * * 0.5000 0.0000
- 2.0 1 * n_ * * 0.1000 0.0000
- 2.0 1 * na_ * * 0.0000 0.0000
- 2.0 1 * np_ * * 5.5000 0.0000
- 2.0 1 * nr_ * * 1.0035 0.0000
- 2.0 1 * o_ * * 0.0000 0.0000
- 2.0 1 * p_ * * 0.0000 0.0000
- 2.0 1 * s_ * * 0.0000 0.0000
-
-
-#nonbond(9-6) cff91
-
-> E = eps(ij) [2(r(ij)*/r(ij))**9 - 3(r(ij)*/r(ij))**6]
-> where r(ij) = [(r(i)**6 + r(j)**6))/2]**(1/6)
->
-> eps(ij) = 2 sqrt(eps(i) * eps(j)) *
-> r(i)^3 * r(j)^3/[r(i)^6 + r(j)^6]
-
-@type r-eps
-@combination sixth-power
-
-!Ver Ref I r eps
-!--- --- ----- ------------- -----------
- 2.1 11 Ag 3.0222 4.10020
- 2.1 11 Al 2.9964 3.32320
- 2.1 11 Au 3.0177 6.09800
- 2.0 3 Br 4.2150 0.30500
- 2.0 3 Cl 3.9150 0.30500
- 2.1 11 Cr 2.6764 5.80440
- 2.1 11 Cu 2.6775 3.81870
- 2.1 11 Fe 2.6595 13.88920
- 2.1 11 K 4.8858 0.74410
- 2.1 11 Li 3.2494 0.72140
- 2.1 11 Mo 2.9184 9.78710
- 2.1 11 Na 3.9624 0.73800
- 2.1 11 Ni 2.6105 5.07370
- 2.1 11 Pb 3.6541 34.18600
- 2.1 11 Pd 2.8810 6.08460
- 2.1 11 Pt 2.9034 9.14470
- 2.1 11 Sn 2.9927 4.84330
- 2.1 11 W 2.9344 12.04700
- 2.1 8 ar 3.8400 0.24640
- 3.0 10 az 0.0001 0.00000
- 2.1 8 br 4.3000 0.34890
- 2.0 1 c 4.0100 0.05400
- 2.0 1 c+ 3.3080 0.12000
- 2.0 1 c- 3.9080 0.12000
- 2.1 8 c= 3.9000 0.06400
- 2.0 1 c= 4.0100 0.06400
- 2.0 1 c=1 4.0100 0.06400
- 2.0 1 c=2 4.0100 0.06400
- 2.0 1 c_0 3.3080 0.12000
- 2.1 6 c_1 3.8100 0.12000
- 2.1 7 c_2 3.8100 0.12000
- 2.1 8 ca+ 3.9800 0.30150
- 2.1 8 cl 3.9200 0.22470
- 2.0 1 cp 4.0100 0.06400
- 2.0 1 cr 3.3080 0.12000
- 2.0 1 ct 4.0100 0.06400
- 2.0 5 cz 3.9000 0.06400
- 2.1 8 f 3.2000 0.05980
- 2.0 1 h 2.9950 0.02000
- 2.0 1 h* 1.0980 0.01300
- 2.0 1 h+ 1.0980 0.01300
- 3.0 10 hb 1.2149 5.23020
- 2.1 8 he 2.9000 0.02030
- 2.1 7 hn2 1.6500 0.01300
- 2.1 6 ho2 1.1100 0.01300
- 2.0 5 ho2 1.0100 0.15000
- 3.0 10 hoa 1.2879 3.68600
- 3.0 10 hos 2.3541 0.09880
- 2.2 9 hsi 2.9400 0.02300
- 2.0 3 i 4.8000 0.40000
- 2.1 8 kr 4.3000 0.40280
- 2.0 1 n 4.0700 0.10600
- 2.0 1 n+ 3.2620 0.06500
- 3.1 12 n= 3.8000 0.08000
- 2.0 1 n= 4.1210 0.06200
- 2.0 1 n=1 4.1210 0.06200
- 2.0 1 n=2 4.1210 0.06200
- 2.1 7 n_2 3.6000 0.10600
- 2.0 1 na 4.0700 0.06500
- 2.1 8 ne 3.1300 0.07090
- 2.0 1 nh 4.0700 0.13400
- 2.0 1 nn 4.0700 0.06500
- 2.0 1 np 3.5700 0.04100
- 2.0 1 nr 4.0700 0.10600
- 2.0 1 nt 3.5700 0.06500
- 2.1 8 nz 3.7500 0.06500
- 2.0 1 nz 3.5700 0.06500
- 2.0 1 o 3.5350 0.24000
- 2.0 1 o* 3.6080 0.27400
- 2.0 1 o- 3.5960 0.16700
- 2.1 8 o= 3.5350 0.06000
- 2.1 6 o_1 3.3000 0.26700
- 2.0 1 o_1 3.5350 0.26700
- 2.1 6 o_2 3.4200 0.24000
- 3.0 10 oah 3.7245 0.10260
- 3.0 10 oas 5.2591 0.01290
- 3.0 10 ob 5.2191 0.01350
- 2.0 5 oo 3.2000 0.25700
- 2.0 1 op 3.5350 0.10900
- 3.0 10 osh 3.4618 0.15910
- 1.0 4 osi 3.3500 0.24000
- 3.0 10 oss 3.4506 0.16220
- 2.0 5 oz 3.3200 0.24000
- 2.0 3 p 4.2950 0.21500
- 3.1 12 p= 4.3000 0.21500
- 2.0 1 s 4.0270 0.07100
- 2.1 8 s' 4.0270 0.25000
- 2.0 1 s' 4.0270 0.07100
- 2.2 9 si 4.4500 0.19000
- 2.0 3 si 4.4350 0.09500
- 1.0 4 sio 4.2840 0.07000
- 2.0 1 sp 4.0270 0.07100
- 3.0 10 sz 0.0001 0.00000
- 2.1 8 xe 4.5600 0.45500
-
-
-#bond-bond cff91
-
-> E = K(b,b') * (R - R0) * (R' - R0')
-
-!Ver Ref I J K K(b,b')
-!--- --- ----- ----- ----- --------
- 3.0 10 oah az oah 16.7944
- 3.0 10 oah az oas 25.1407
- 3.0 10 oah az ob 41.5999
- 3.0 10 oas az oas -108.1740
- 3.0 10 oas az ob 52.7878
- 1.0 1 c c c 0.0000
- 1.0 1 c c c- 16.4650
- 1.0 1 c c c= 7.7827
- 1.0 1 c c c=1 7.7827
- 1.0 1 c c c=2 7.7827
- 1.0 1 c c c_0 16.1683
- 2.1 8 c c c_1 5.4199
- 1.3 1 c c cp 0.0000
- 1.0 1 c c h 3.3872
- 1.0 1 c c n 3.5446
- 1.0 1 c c n+ 16.4280
- 1.1 1 c c n= 22.7100
- 1.1 1 c c n=1 22.7100
- 1.1 1 c c n=2 22.7100
- 2.1 7 c c n_2 11.1849
- 1.0 1 c c na 4.6217
- 1.0 1 c c nr 22.7100
- 1.0 1 c c o 11.4318
- 2.1 6 c c o_2 23.2647
- 1.0 4 c c oz 23.2647
- 1.0 1 c c s 10.9186
- 1.0 1 c- c h -1.1701
- 1.3 1 c- c n 0.0000
- 1.0 1 c= c c= 3.3730
- 1.0 1 c= c c=1 3.3730
- 1.0 1 c= c c=2 3.3730
- 1.0 1 c= c h 9.9922
- 1.0 1 c=1 c c=1 3.3730
- 1.0 1 c=1 c c=2 3.3730
- 1.0 1 c=1 c h 9.9922
- 1.0 1 c=2 c c=2 3.3730
- 1.0 1 c=2 c h 9.9922
- 1.0 1 c_0 c h 2.2522
- 1.0 1 c_0 c o 6.2211
- 2.1 8 c_1 c h 0.7115
- 1.0 1 c_1 c n -3.8353
- 1.3 1 c_1 c n+ 0.0000
- 1.0 1 cp c h 2.9168
- 1.0 1 h c h 5.3316
- 1.0 1 h c n 15.2994
- 1.0 1 h c n+ -1.4797
- 1.1 1 h c n= 5.6638
- 1.1 1 h c n=1 5.6638
- 1.1 1 h c n=2 5.6638
- 2.1 7 h c n_2 16.1478
- 1.0 1 h c na 12.4260
- 1.0 1 h c nr 5.6638
- 1.0 1 h c o 23.1979
- 2.1 6 h c o_2 5.6454
- 1.0 4 h c oz 5.6454
- 1.0 1 h c s 7.0463
- 2.2 9 h c si 1.6561
- 1.0 4 h c sio 6.3820
- 2.1 6 o_2 c o_2 8.2983
- 1.0 4 oz c oz 8.2983
- 1.0 1 s c s -22.3144
- 1.0 1 nr c+ nr 88.8170
- 1.0 1 c c- o- 57.8750
- 1.0 1 h c- o- 55.5960
- 1.0 1 o- c- o- 166.5900
- 1.0 1 c c= c 3.3730
- 1.0 1 c c= c= 17.7913
- 1.0 1 c c= c=1 17.7913
- 1.0 1 c c= c=2 17.7913
- 1.0 1 c c= h 3.4394
- 1.0 1 c= c= h 10.1047
- 1.0 1 c=1 c= h 10.1047
- 1.0 1 c=2 c= h 10.1047
- 1.0 1 h c= h 4.8506
- 2.1 8 o- c= o- 170.0000
- 2.1 8 s' c= s' 120.0000
- 1.0 1 c c=1 c 3.3730
- 1.0 1 c c=1 c= 17.7913
- 1.0 1 c c=1 c=1 17.7913
- 1.0 1 c c=1 c=2 17.7913
- 1.0 1 c c=1 h 3.4394
- 1.0 1 c= c=1 h 10.1047
- 1.0 1 c=1 c=1 h 10.1047
- 1.0 1 c=2 c=1 h 10.1047
- 1.0 1 h c=1 h 4.8506
- 1.0 1 c c=2 c 3.3730
- 1.0 1 c c=2 c= 17.7913
- 1.0 1 c c=2 c=1 17.7913
- 1.0 1 c c=2 c=2 17.7913
- 1.0 1 c c=2 h 3.4394
- 1.0 1 c= c=2 h 10.1047
- 1.0 1 c=1 c=2 h 10.1047
- 1.0 1 c=2 c=2 h 10.1047
- 1.0 1 h c=2 h 4.8506
- 1.0 1 c c_0 c -7.1992
- 1.0 1 c c_0 h -6.8198
- 1.0 1 c c_0 o_1 77.5201
- 1.0 1 h c_0 h -1.1646
- 1.0 1 h c_0 o_1 72.7273
- 1.0 1 o c_0 o_1 210.1813
- 2.1 8 c c_1 n_2 56.4788
- 2.1 8 c c_1 o_1 46.0685
- 2.1 8 c c_1 o_2 19.1069
- 2.1 8 cp c_1 n_2 69.9445
- 2.1 6 cp c_1 o_1 116.9445
- 2.1 6 cp c_1 o_2 69.9445
- 2.1 8 h c_1 n_2 2.8000
- 2.1 8 h c_1 o_1 42.1741
- 2.1 8 h c_1 o_2 33.1111
- 1.0 1 n c_1 n 25.9530
- 1.0 1 n c_1 o_1 138.4954
- 2.1 8 n_2 c_1 o_1 116.9445
- 2.1 8 n_2 c_1 o_2 84.5263
- 2.1 6 o_1 c_1 o_2 121.4880
- 2.1 7 n_2 c_2 n_2 84.5263
- 2.1 7 n_2 c_2 o_1 115.4645
- 2.1 7 n_2 c_2 o_2 84.5263
- 2.1 7 o_1 c_2 o_2 122.4966
- 2.1 7 o_2 c_2 o_2 83.7102
- 1.0 1 c cp cp 12.0676
- 1.3 1 c cp np 0.0000
- 2.1 6 c_1 cp cp 37.8749
- 1.0 1 cp cp cp 68.2856
- 1.0 1 cp cp h 1.0795
- 2.1 7 cp cp n_2 37.8749
- 1.0 1 cp cp nh 70.0451
- 1.0 1 cp cp nn 46.9513
- 1.0 1 cp cp np 104.8601
- 1.0 1 cp cp o 48.4754
- 2.1 6 cp cp o_2 30.3889
- 1.0 1 cp cp op 80.0290
- 1.0 4 cp cp oz 30.3889
- 2.2 9 cp cp si 21.3938
- 1.0 1 cp cp sp 72.5954
- 1.0 1 h cp nh 0.8510
- 1.0 1 h cp np 11.4027
- 2.1 6 h cp o_2 4.5800
- 1.0 1 h cp op 2.1806
- 1.0 4 h cp oz 4.5800
- 1.0 1 h cp sp -1.0209
- 1.0 1 nh cp nh 97.2420
- 1.0 1 nh cp np 124.5049
- 1.0 1 nn cp np 99.2160
- 1.0 1 np cp np 125.0057
- 1.0 1 np cp op 139.6091
- 1.0 1 np cp sp 123.7272
- 1.1 1 n= cr nr 116.9445
- 1.1 1 n=1 cr nr 116.9445
- 1.1 1 n=2 cr nr 116.9445
- 1.1 1 nr cr nr 25.9530
- 1.0 4 oo cz oz 122.4966
- 1.0 4 oz cz oz 83.7102
- 1.0 1 c n c -1.4980
- 1.0 1 c n c_1 12.1186
- 1.0 1 c n h* -3.4710
- 1.0 1 c_1 n c_1 25.9530
- 1.0 1 c_1 n h* -4.3126
- 1.0 1 h* n h* -0.5655
- 1.0 1 c n+ c 14.9590
- 1.0 1 c n+ h+ 8.6951
- 1.0 1 h+ n+ h+ 2.8266
- 1.1 1 c n= cr 48.6960
- 2.1 8 c n_2 c_1 27.8556
- 2.1 7 c n_2 c_2 27.8556
- 2.1 7 c n_2 hn2 5.2897
- 2.1 8 c_1 n_2 cp 41.4233
- 2.1 8 c_1 n_2 hn2 8.6253
- 2.1 7 c_2 n_2 cp 41.4233
- 2.1 7 c_2 n_2 hn2 8.6253
- 2.1 7 cp n_2 hn2 8.2930
- 2.1 7 hn2 n_2 hn2 10.2817
- 1.0 1 c na c -2.1113
- 1.0 1 c na h* -6.4168
- 1.0 1 h* na h* -1.8749
- 1.0 1 cp nh cp 97.2420
- 1.0 1 cp nh h* 0.5187
- 1.1 1 cp nh hi 0.5187
- 1.0 1 cp nh np 99.0082
- 1.0 1 h* nh np 2.0609
- 1.1 1 hi nh np 2.0609
- 1.0 1 cp nn h* 4.5393
- 1.0 1 h* nn h* -9.9447
- 1.0 1 cp np cp 125.0057
- 1.0 1 cp np nh 94.4808
- 1.0 1 cp np np 140.0177
- 1.0 1 c nr c+ 48.6960
- 1.0 1 c nr h* 12.5630
- 1.0 1 c+ nr h* 15.7970
- 1.1 1 cr nr h* 0.0000
- 1.0 1 h* nr h* 1.4574
- 1.0 1 c o c -7.1131
- 1.0 1 c o c_0 26.1360
- 1.0 1 c o h* -9.6879
- 1.0 1 c_0 o h* -6.2138
- 1.0 1 cp o h* 20.6577
- 1.2 1 h* o* h* -9.5000
- 2.1 6 c o_2 c_1 45.4503
- 2.1 7 c o_2 c_2 42.0941
- 2.1 6 c_1 o_2 cp 69.5999
- 2.1 6 c_1 o_2 ho2 9.5671
- 2.1 7 c_2 o_2 cp 69.5999
- 2.1 7 c_2 o_2 ho2 6.9326
- 3.0 10 az oah hoa 1.0500
- 3.0 10 az oas sz 33.7345
- 3.0 10 az ob hb 28.4668
- 3.0 10 az ob sz 79.6629
- 3.0 10 hb ob sz -21.7346
- 1.0 1 cp op cp 109.9080
- 3.0 10 hos osh sz 8.8125
- 1.0 4 h* osi sio 6.3820
- 1.0 4 sio osi sio 41.1143
- 3.0 10 sz oss sz 178.8840
- 1.0 4 c oz cz 42.0941
- 1.0 4 cp oz cz 69.5999
- 1.0 4 cz oz h 9.8230
- 1.0 4 cz oz ho2 6.9326
- 3.1 12 h p= h 20.0000
- 1.0 1 c s c -22.3144
- 1.0 1 c s h -0.5700
- 1.0 1 c s s -3.6612
- 1.0 1 h s h -0.9847
- 1.0 1 h s s -0.0556
- 2.1 8 o- s' o- 40.0000
- 2.2 9 c si c 3.7419
- 2.2 9 c si h 3.9264
- 2.2 9 c si si 2.3030
- 2.2 9 cp si h 3.9340
- 2.2 9 h si h 4.6408
- 2.2 9 h si si 3.5172
- 2.2 9 si si si 6.0704
- 1.0 4 c sio c 5.4896
- 1.0 4 c sio h 4.6016
- 1.0 4 c sio osi 5.4896
- 1.0 4 h sio h 2.9645
- 1.0 4 h sio osi 11.6183
- 1.0 4 osi sio osi 41.1143
- 1.0 1 cp sp cp 4.0747
- 3.0 10 oas sz osh 109.4200
- 3.0 10 oas sz oss 41.0346
- 3.0 10 ob sz osh 0.9313
- 3.0 10 ob sz oss 61.5679
- 3.0 10 osh sz osh 72.1792
- 3.0 10 osh sz oss 25.1384
- 3.0 10 oss sz oss 178.8840
-
-
-#bond-bond_1_3 cff91
-
-> E = K(b,b') * (R - R0) * (R' - R0')
-
-!Ver Ref I J K L K(b,b')
-!--- --- ----- ----- ----- ----- --------
- 1.0 1 h c cp cp -3.4826
- 1.0 1 c cp cp cp 2.5085
- 1.0 1 c cp cp h 0.8743
- 2.1 8 cp cp cp cp 53.0000
- 1.0 1 cp cp cp cp -73.6169
- 1.0 1 cp cp cp h -6.2741
- 1.0 1 cp cp cp nh -40.3954
- 1.0 1 cp cp cp nn -9.7999
- 1.0 1 cp cp cp np -114.6133
- 1.0 1 cp cp cp o -2.2436
- 1.0 1 cp cp cp op -73.8410
- 1.0 1 cp cp cp sp -54.3603
- 1.0 1 h cp cp h -1.7077
- 1.0 1 h cp cp nh -6.2449
- 1.0 1 h cp cp nn -1.0746
- 1.0 1 h cp cp np 0.7474
- 1.0 1 h cp cp o 2.0517
- 1.0 1 h cp cp op -1.7133
- 1.0 1 h cp cp sp 0.5491
- 1.0 1 nh cp cp nh -71.6221
- 1.0 1 nh cp cp np -54.0505
- 1.0 1 np cp cp np -133.9418
- 1.0 1 np cp cp op -114.6594
- 1.0 1 np cp cp sp -87.1462
- 1.0 1 cp cp nh cp -40.3954
- 1.0 1 cp cp nh h* -23.4360
- 1.1 1 cp cp nh hi -23.4360
- 1.0 1 cp cp nh np -66.7435
- 1.0 1 h cp nh cp -6.2449
- 1.0 1 h cp nh h* -1.9118
- 1.1 1 h cp nh hi -1.9118
- 1.0 1 h cp nh np -1.3024
- 1.0 1 nh cp nh cp -71.6221
- 1.0 1 nh cp nh h* -16.8062
- 1.1 1 nh cp nh hi -16.8062
- 1.0 1 np cp nh cp -54.0505
- 1.0 1 np cp nh h* -33.0647
- 1.1 1 np cp nh hi -33.0647
- 1.0 1 cp cp nn h* 4.2366
- 1.0 1 np cp nn h* -5.1852
- 1.0 1 cp cp np cp -114.6133
- 1.0 1 cp cp np nh -66.7435
- 1.0 1 cp cp np np -149.4151
- 1.0 1 h cp np cp 0.7474
- 1.0 1 h cp np nh -1.3024
- 1.0 1 h cp np np -3.4334
- 1.0 1 nh cp np cp -54.0505
- 1.0 1 nn cp np cp 6.4383
- 1.0 1 np cp np cp -133.9418
- 1.0 1 op cp np cp -114.6594
- 1.0 1 op cp np np -101.5242
- 1.0 1 sp cp np cp -87.1462
- 1.0 1 sp cp np np -89.5542
- 1.0 1 cp cp o h* 1.1590
- 1.0 1 cp cp op cp -73.8410
- 1.0 1 h cp op cp -1.7133
- 1.0 1 np cp op cp -114.6594
- 1.0 1 cp cp sp cp -54.3603
- 1.0 1 h cp sp cp 0.5491
- 1.0 1 np cp sp cp -87.1462
- 1.0 1 cp nh np cp -54.0505
- 1.0 1 h* nh np cp -33.0647
- 1.1 1 hi nh np cp -33.0647
- 1.0 1 cp np np cp -133.9418
-
-
-#bond-angle cff91
-
-> E = K * (R - R0) * (Theta - Theta0)
-
-!Ver Ref I J K K(b,theta) K(b',theta)
-!--- --- ----- ----- ----- ---------- -----------
- 3.0 10 oah az oah 21.5223
- 3.0 10 oah az oas 5.5077 45.3577
- 3.0 10 oah az ob 28.6676 39.7369
- 3.0 10 oas az oas 72.8961
- 3.0 10 oas az ob 56.3309 50.5314
- 1.0 1 c c c 8.0160
- 1.0 1 c c c* 17.6996 13.7504
- 1.0 1 c c c- 23.0840 19.1590
- 1.0 1 c c c= 15.9818 18.9779
- 1.0 1 c c c=1 15.9818 18.9779
- 1.0 1 c c c=2 15.9818 18.9779
- 2.1 8 c c c_1 18.1678 15.8758
- 1.3 1 c c cp 0.0000 0.0000
- 1.0 1 c c h 20.7540 11.4210
- 1.0 1 c c n -5.4790 4.6031
- 1.0 1 c c n+ 14.0620 49.7730
- 1.1 1 c c n= 19.2440 59.4220
- 1.1 1 c c n=1 19.2440 59.4220
- 1.1 1 c c n=2 19.2440 59.4220
- 2.1 7 c c n_2 18.3324 46.2073
- 1.0 1 c c na 6.0876 16.5702
- 1.0 1 c c nr 19.2440 59.4220
- 1.0 1 c c o 2.6868 20.4033
- 2.1 6 c c o_2 23.3920 47.9487
- 2.0 5 c c oz 23.3920 47.9487
- 1.0 1 c c s -3.5621 22.3865
- 1.0 1 c* c h 15.5988 14.6287
- 1.0 1 c- c h 11.8650 14.9650
- 1.3 1 c- c n 0.0000 0.0000
- 1.0 1 c= c c= 8.2266
- 1.0 1 c= c c=1 8.2266 8.2266
- 1.0 1 c= c c=2 8.2266 8.2266
- 1.0 1 c= c h 20.8767 14.2741
- 1.0 1 c=1 c c=1 8.2266
- 1.0 1 c=1 c c=2 8.2266 8.2266
- 1.0 1 c=1 c h 20.8767 14.2741
- 1.0 1 c=2 c c=2 8.2266
- 1.0 1 c=2 c h 20.8767 14.2741
- 1.0 1 c_0 c o -12.1485 6.5577
- 2.1 8 c_1 c h 12.4632 9.1765
- 1.0 1 c_1 c n -5.1640 17.3942
- 1.3 1 c_1 c n+ 0.0000 0.0000
- 1.0 1 cp c h 26.4608 11.7717
- 1.0 1 h c h 18.1030
- 1.0 1 h c n 10.6917 34.8907
- 1.0 1 h c n+ 15.8820 50.0180
- 1.1 1 h c n= 6.4066 46.3730
- 1.1 1 h c n=1 6.4066 46.3730
- 1.1 1 h c n=2 6.4066 46.3730
- 2.1 7 h c n_2 12.6574 48.1889
- 1.0 1 h c na 13.4582 42.4332
- 1.0 1 h c nr 6.4066 46.3730
- 1.0 1 h c o 4.6189 55.3270
- 2.1 6 h c o_2 8.6864 57.4975
- 2.0 5 h c oz 8.6864 57.4975
- 1.0 1 h c s 9.3225 44.9874
- 2.2 9 h c si 16.6908 18.2764
- 1.0 4 h c sio 14.7189 12.8694
- 1.0 1 s c s -20.1517
- 1.0 1 nr c+ nr 60.9880
- 1.0 1 c c- o- 51.5840 62.0560
- 1.0 1 h c- o- 36.5860 60.2920
- 1.0 1 o- c- o- 73.3500
- 1.0 1 c c= c 4.9578
- 1.0 1 c c= c= 31.5885 24.2252
- 1.0 1 c c= c=1 31.5885 24.2252
- 1.0 1 c c= c=2 31.5885 24.2252
- 1.0 1 c c= h 17.6452 15.3492
- 1.0 1 c= c= h 23.3588 19.0592
- 1.0 1 c=1 c= h 23.3588 19.0592
- 1.0 1 c=2 c= h 23.3588 19.0592
- 1.0 1 h c= h 17.9795
- 1.0 1 c c=1 c 4.9578
- 1.0 1 c c=1 c= 31.5885 24.2252
- 1.0 1 c c=1 c=1 31.5885 24.2252
- 1.0 1 c c=1 c=2 31.5885 24.2252
- 1.0 1 c c=1 h 17.6452 15.3492
- 1.0 1 c= c=1 h 23.3588 19.0592
- 1.0 1 c=1 c=1 h 23.3588 19.0592
- 1.0 1 c=2 c=1 h 23.3588 19.0592
- 1.0 1 h c=1 h 17.9795
- 1.0 1 c c=2 c 4.9578
- 1.0 1 c c=2 c= 31.5885 24.2252
- 1.0 1 c c=2 c=1 31.5885 24.2252
- 1.0 1 c c=2 c=2 31.5885 24.2252
- 1.0 1 c c=2 h 17.6452 15.3492
- 1.0 1 c= c=2 h 23.3588 19.0592
- 1.0 1 c=1 c=2 h 23.3588 19.0592
- 1.0 1 c=2 c=2 h 23.3588 19.0592
- 1.0 1 h c=2 h 17.9795
- 1.0 1 c c_0 c 13.7595
- 1.0 1 c c_0 h 10.1404 4.8798
- 1.0 1 c c_0 o_1 31.8455 46.6613
- 1.0 1 h c_0 h 9.2776
- 1.0 1 h c_0 o_1 12.4733 63.9355
- 1.0 1 o c_0 o_1 57.0987 79.4497
- 2.1 8 c c_1 n_2 25.3712 6.0803
- 2.1 8 c c_1 o_1 34.9982 37.1298
- 2.1 8 c c_1 o_2 1.3435 4.6978
- 2.1 8 cp c_1 n_2 72.8758 76.1093
- 2.1 6 cp c_1 o_1 72.8758 76.1093
- 2.1 6 cp c_1 o_2 72.8758 76.1093
- 2.1 8 h c_1 n_2 22.3253 31.3099
- 2.1 8 h c_1 o_1 15.2461 49.0551
- 2.1 8 h c_1 o_2 7.7210 19.8871
- 1.0 1 n c_1 n 68.0739
- 1.0 1 n c_1 o_1 62.7124 52.4045
- 2.1 8 n_2 c_1 o_1 32.8758 46.1093
- 2.1 6 o_1 c_1 o_2 76.2614 71.8761
- 2.1 7 n_2 c_2 n_2 49.0875
- 2.1 7 n_2 c_2 o_1 32.8758 46.1093
- 2.1 7 n_2 c_2 o_2 32.7624 39.0875
- 2.1 7 o_1 c_2 o_2 43.6008 31.8533
- 2.1 7 o_2 c_2 o_2 52.6457
- 1.0 1 c cp cp 47.0579 31.0771
- 1.3 1 c cp np 0.0000 0.0000
- 2.1 6 c_1 cp cp 23.6977 45.8865
- 1.0 1 cp cp cp 28.8708
- 1.0 1 cp cp h 20.0033 24.2183
- 2.1 7 cp cp n_2 35.8865 53.6977
- 1.0 1 cp cp nh 64.0522 87.1000
- 1.0 1 cp cp nn 39.4040 73.6548
- 1.0 1 cp cp np 42.9246 93.4857
- 1.0 1 cp cp o 58.4790 107.6806
- 2.1 6 cp cp o_2 49.6672 83.6766
- 1.0 1 cp cp op 97.6770 187.8282
- 2.0 5 cp cp oz 49.6672 83.6766
- 2.2 9 cp cp si 14.5831 23.7679
- 1.0 1 cp cp sp 98.2635 135.6617
- 1.0 1 h cp nh 20.9885 28.2335
- 1.0 1 h cp np 19.5506 39.7430
- 1.0 1 h cp op 18.9548 46.0338
- 1.0 1 h cp sp 19.9829 21.5045
- 1.0 1 nh cp nh 143.5717
- 1.0 1 nh cp np 105.2357 135.8199
- 1.0 1 nn cp np 78.2291 53.0190
- 1.0 1 np cp np 88.0095
- 1.0 1 np cp op 157.6130 201.2784
- 1.0 1 np cp sp 158.8190 146.3903
- 1.1 1 n= cr nr 76.1093 72.8758
- 1.1 1 n=1 cr nr 76.1093 72.8758
- 1.1 1 n=2 cr nr 76.1093 72.8758
- 1.1 1 nr cr nr 68.0739
- 2.0 5 oo cz oz 73.6008 81.8533
- 2.0 5 oz cz oz 102.6457
- 1.0 1 c n c -2.0497
- 1.0 1 c n c_1 3.7812 14.8633
- 1.0 1 c n h* 11.8828 5.9339
- 1.0 1 c_1 n c_1 20.0533
- 1.0 1 c_1 n h* 29.5743 10.8422
- 1.0 1 h* n h* 19.8125
- 1.0 1 c n+ c 23.0930
- 1.0 1 c n+ h+ 27.8810 6.2182
- 1.0 1 h+ n+ h+ 10.1080
- 1.1 1 c n= cr 5.7957 39.5260
- 1.1 1 c n=1 cr 5.7957 39.5260
- 1.1 1 c n=2 cr 5.7957 39.5260
- 2.1 7 c n_2 c_2 24.7740 40.3584
- 2.1 7 c n_2 hn2 13.8967 10.9972
- 2.1 7 c_2 n_2 cp 34.7791 24.3705
- 2.1 7 c_2 n_2 hn2 34.8312 15.0778
- 2.1 7 cp n_2 hn2 10.4568 12.8217
- 2.1 7 hn2 n_2 hn2 11.5780
- 1.0 1 c na c -7.2229
- 1.0 1 c na h* 31.8096 20.5799
- 1.0 1 h* na h* 28.0322
- 1.0 1 cp nh cp 113.4930
- 1.0 1 cp nh h* 7.7413 4.8660
- 1.1 1 cp nh hi 7.7413 4.8660
- 1.0 1 cp nh np 128.9399 188.5399
- 1.0 1 h* nh np -0.5376 13.6130
- 1.1 1 hi nh np -0.5376 13.6130
- 1.0 1 cp nn h* 38.5704 16.5524
- 1.0 1 h* nn h* 17.1597
- 1.0 1 cp np cp 111.2194
- 1.0 1 cp np nh 139.9650 204.4943
- 1.0 1 cp np np 125.6977 126.6400
- 1.0 1 c nr c+ 5.7957 39.5260
- 1.0 1 c nr h* 18.4860 7.8369
- 1.0 1 c+ nr h* 27.0330 7.9962
- 1.1 1 cr nr h* 24.8312 15.0778
- 1.0 1 h* nr h* 8.4895
- 1.0 1 c o c -2.8112
- 1.0 1 c o c_0 -16.6748 21.5366
- 1.0 1 c o h* 28.5800 18.9277
- 1.0 1 c_0 o h* 29.8208 22.5219
- 1.0 1 cp o h* 53.8614 23.9224
- 1.2 1 h* o* h* 22.3500
- 2.1 6 c o_2 c_1 41.9116 46.4608
- 2.1 7 c o_2 c_2 32.4816 53.5920
- 2.1 6 c_1 o_2 cp 64.3958 39.1599
- 2.1 6 c_1 o_2 ho2 37.9163 21.4364
- 2.1 7 c_2 o_2 cp 54.3958 39.1599
- 2.1 7 c_2 o_2 ho2 41.3971 19.6376
- 3.0 10 az oah hoa 32.5081 25.4496
- 3.0 10 az oas sz 32.5736 13.0576
- 3.0 10 az ob hb 8.0309 33.6313
- 3.0 10 az ob sz -3.0633 51.7087
- 3.0 10 hb ob sz 32.3573 0.0209
- 1.0 1 cp op cp 222.4125
- 3.0 10 hos osh sz 25.8526 52.9983
- 1.0 4 h* osi sio 18.0902 31.0726
- 1.0 4 sio osi sio 28.6686
- 3.0 10 sz oss sz 13.4905
- 2.0 5 c oz cz 32.4816 53.5920
- 2.0 5 cp oz cz 39.1599 64.3958
- 2.0 5 cz oz ho2 41.3971 19.6376
- 1.0 1 c s c -13.0015
- 1.0 1 c s h 10.7325 5.1221
- 1.0 1 c s s -5.3481 13.1766
- 1.0 1 h s h 7.8128
- 1.0 1 h s s -4.4794 15.8741
- 2.2 9 c si c 18.5805
- 2.2 9 c si h 13.3961 7.4104
- 2.2 9 c si si 16.9455 11.4377
- 2.2 9 cp si h 22.5947 8.7811
- 2.2 9 h si h 9.3467
- 2.2 9 h si si 5.6630 2.0706
- 2.2 9 si si si 8.9899
- 1.0 4 c sio c 4.0414
- 1.0 4 c sio h 3.3072 7.8353
- 1.0 4 c sio osi 6.4278 20.5669
- 1.0 4 h sio h 10.8897
- 1.0 4 h sio osi 6.4278 20.5669
- 1.0 4 osi sio osi 23.4380
- 1.0 4 cp sp cp 187.8084
- 3.0 10 oas sz osh 31.2369 70.2687
- 3.0 10 oas sz oss -17.4173 37.4645
- 3.0 10 ob sz osh 51.9467 96.7731
- 3.0 10 ob sz oss 15.9469 63.9598
- 3.0 10 osh sz osh 69.9792
- 3.0 10 osh sz oss 109.4210 62.4913
- 3.0 10 oss sz oss 87.3528
-
-
-#angle-angle cff91
-
-> E = K * (Theta - Theta0) * (Theta' - Theta0')
-
-!Ver Ref I J K L K(theta,theta')
-!--- --- ----- ----- ----- ----- ---------------
- 3.0 10 oah az oah oah 11.3873
- 3.0 10 oah az oah oas 18.4525
- 3.0 10 oah az oah ob 9.6474
- 3.0 10 oas az oah oas 28.5996
- 3.0 10 oas az oah ob -2.8371
- 3.0 10 oah az oas oah -1.0313
- 3.0 10 oah az oas oas 49.3484
- 3.0 10 oah az oas ob -5.0040
- 3.0 10 oas az oas ob -7.2623
- 3.0 10 oah az ob oah 72.3254
- 3.0 10 oah az ob oas 20.5322
- 3.0 10 oas az ob oas -3.9236
- 1.0 1 c c c c -0.1729
- 1.0 1 c c c c- -7.2391
- 1.0 1 c c c c_0 -0.4167
- 1.0 1 c c c h -1.3199
- 1.0 1 c c c n 0.1524
- 1.0 1 c c c n+ -6.4251
- 1.0 1 c c c na 2.1001
- 1.0 1 c c c o -0.8330
- 1.0 1 c c c s -0.2564
- 1.0 1 c- c c h -1.0033
- 1.3 1 c- c c n -0.8489
- 1.0 1 c= c c h -1.4639
- 1.0 1 c_0 c c h -4.5020
- 1.0 1 c_1 c c h -1.8202
- 1.0 1 c_1 c c n -0.8489
- 1.3 1 c_1 c c n+ -0.8489
- 1.3 1 cp c c h -1.8202
- 1.0 1 h c c h -0.4825
- 1.0 1 h c c n -3.3697
- 1.0 1 h c c n+ 6.0274
- 1.1 1 h c c n= 1.0909
- 1.0 1 h c c na 0.5381
- 1.0 1 h c c nr 1.0909
- 1.0 1 h c c o 2.5926
- 1.0 1 h c c s -3.0031
- 1.0 1 c c c- c -13.2630
- 1.0 1 c c c- h -0.0414
- 1.3 1 c c c- n 5.6826
- 1.0 1 h c c- h -1.8086
- 1.3 1 h c c- n 0.0575
- 1.0 1 c c c= h 0.9747
- 1.0 1 c= c c= h -6.5349
- 1.0 1 h c c= h -8.2464
- 1.0 1 c c c_0 c -2.2400
- 1.0 1 c c c_0 h 0.8378
- 1.0 1 h c c_0 h -0.3879
- 1.0 1 h c c_0 o 4.7955
- 1.0 1 c c c_1 h 2.0403
- 1.0 1 c c c_1 n 5.6826
- 1.3 1 c c c_1 n+ 5.6826
- 1.0 1 h c c_1 h -3.4976
- 1.0 1 h c c_1 n 0.0575
- 1.3 1 h c c_1 n+ 0.0575
- 1.3 1 c c cp h 2.0403
- 1.0 1 h c cp h 3.0118
- 1.0 1 c c h c 0.1184
- 1.0 1 c c h c- 2.4594
- 1.0 1 c c h c= 4.1941
- 1.0 1 c c h c_0 1.0992
- 1.0 1 c c h c_1 1.0827
- 1.3 1 c c h cp 1.0827
- 1.0 1 c c h h 0.2738
- 1.0 1 c c h n -0.8896
- 1.0 1 c c h n+ 4.2440
- 1.1 1 c c h n= 2.7533
- 1.0 1 c c h na 2.4286
- 1.0 1 c c h nr 2.7533
- 1.0 1 c c h o 3.9177
- 1.0 1 c c h s 2.7985
- 1.0 1 c- c h h 2.7254
- 1.3 1 c- c h n -1.6511
- 1.0 1 c= c h c= 0.4530
- 1.0 1 c= c h h -0.1141
- 1.0 1 c_0 c h h -1.7653
- 1.0 1 c_0 c h o -0.4690
- 1.0 1 c_1 c h h -3.3867
- 1.0 1 c_1 c h n -1.6511
- 1.3 1 c_1 c h n+ -1.6511
- 1.0 1 cp c h h 2.3794
- 1.0 1 h c h h -0.3157
- 1.0 1 h c h n 4.2659
- 1.0 1 h c h n+ 3.5475
- 1.1 1 h c h n= 1.7680
- 1.0 1 h c h na 2.4321
- 1.0 1 h c h nr 1.7680
- 1.0 1 h c h o 2.4259
- 1.0 1 h c h s 0.5086
- 2.2 9 h c h si 0.0000
- 1.0 1 s c h s 0.4976
- 1.0 1 c c n c -0.5000
- 1.3 1 c c n c- 3.9738
- 1.0 1 c c n c_1 3.9738
- 1.0 1 c c n h -0.6931
- 1.3 1 c- c n h 3.0270
- 1.0 1 c_1 c n h 3.0270
- 1.0 1 h c n h 2.5621
- 1.0 1 c c n+ c -4.2781
- 1.3 1 c c n+ c_1 3.9738
- 1.0 1 c c n+ h 7.0292
- 1.3 1 c_1 c n+ h 3.0270
- 1.0 1 h c n+ h 7.3365
- 1.1 1 c c n= h -1.3055
- 1.1 1 h c n= h -2.9474
- 1.0 1 c c na c 5.9412
- 1.0 1 c c na h -2.5301
- 1.0 1 h c na h -3.5496
- 1.0 1 c c nr h -1.3055
- 1.0 1 h c nr h -2.9474
- 1.0 1 c c o c -3.5744
- 1.0 1 c c o h 0.1689
- 1.0 1 c_0 c o h -2.9540
- 1.0 1 h c o h 2.1283
- 1.0 1 c c s c -0.8766
- 1.0 1 c c s h -0.0668
- 1.0 1 h c s h -0.0640
- 1.0 1 h c s s -1.3396
- 2.2 9 h c si h 2.2050
- 1.0 1 nr c+ nr nr 0.0000
- 1.0 1 o- c- c o- 0.0000
- 1.0 1 o- c- h o- 0.0000
- 1.0 1 c c- o- o- 0.0000
- 1.0 1 h c- o- o- 0.0000
- 1.0 1 c c= c c= 0.0000
- 1.0 1 c= c= c h 0.0000
- 1.0 1 c c= c= c 0.0000
- 1.0 1 c c= c= h 0.0000
- 1.0 1 h c= c= h 0.0000
- 1.0 1 c c= h c= 0.0000
- 1.0 1 c= c= h h 0.0000
- 1.0 1 c c_0 c o_1 0.0000
- 1.0 1 h c_0 c o_1 0.0000
- 1.0 1 o c_0 c o_1 0.0000
- 1.0 1 c c_0 h o_1 0.0000
- 1.0 1 h c_0 h o_1 0.0000
- 1.0 1 o c_0 h o_1 0.0000
- 1.0 1 c c_0 o o_1 0.0000
- 1.0 1 h c_0 o o_1 0.0000
- 1.0 1 c c_0 o_1 c 0.0000
- 1.0 1 c c_0 o_1 h 0.0000
- 1.0 1 c c_0 o_1 o 0.0000
- 1.0 1 h c_0 o_1 h 0.0000
- 1.0 1 h c_0 o_1 o 0.0000
- 1.0 1 n c_1 c o_1 0.0000
- 1.0 1 n c_1 h o_1 0.0000
- 1.0 1 c c_1 n o_1 0.0000
- 1.0 1 h c_1 n o_1 0.0000
- 1.0 1 n c_1 n o_1 0.0000
- 1.0 1 c c_1 o_1 n 0.0000
- 1.0 1 h c_1 o_1 n 0.0000
- 1.0 1 n c_1 o_1 n 0.0000
- 1.0 1 cp cp c cp 0.0000
- 1.3 1 cp cp c np 0.0000
- 2.1 6 cp cp c_1 cp 5.9863
- 1.0 1 c cp cp cp 0.0000
- 1.3 1 c cp cp np 0.0000
- 1.0 1 cp cp cp cp 0.0000
- 1.0 1 cp cp cp h 0.0000
- 1.0 1 cp cp cp nh 0.0000
- 1.0 1 cp cp cp nn 0.0000
- 1.0 1 cp cp cp o 0.0000
- 2.2 9 cp cp cp si 0.0000
- 1.0 1 h cp cp nh 0.0000
- 1.0 1 h cp cp np 0.0000
- 1.0 1 h cp cp op 0.0000
- 1.0 1 h cp cp sp 0.0000
- 1.0 1 cp cp h cp 0.0000
- 1.0 1 cp cp h nh 0.0000
- 1.0 1 cp cp h np 0.0000
- 1.0 1 cp cp h op 0.0000
- 1.0 1 cp cp h sp 0.0000
- 1.0 1 nh cp h nh 0.0000
- 1.0 1 nh cp h np 0.0000
- 1.0 1 np cp h np 0.0000
- 1.0 1 np cp h op 0.0000
- 1.0 1 np cp h sp 0.0000
- 1.0 1 cp cp nh cp 0.0000
- 1.0 1 cp cp nh h 0.0000
- 1.0 1 h cp nh nh 0.0000
- 1.0 1 h cp nh np 0.0000
- 1.0 1 cp cp nn cp 0.0000
- 1.0 1 np cp nn np 0.0000
- 1.3 1 c cp np cp 0.0000
- 1.0 1 cp cp np h 0.0000
- 1.0 1 h cp np nh 0.0000
- 1.0 1 h cp np np 0.0000
- 1.0 1 h cp np op 0.0000
- 1.0 1 h cp np sp 0.0000
- 1.0 1 nn cp np np 0.0000
- 1.0 1 cp cp o cp 0.0000
- 1.0 1 cp cp op h 0.0000
- 1.0 1 h cp op np 0.0000
- 2.2 9 cp cp si cp 0.0000
- 1.0 1 cp cp sp h 0.0000
- 1.0 1 h cp sp np 0.0000
- 1.1 1 nr cr n= nr 0.0000
- 1.1 1 n= cr nr nr 0.0000
- 1.0 1 c n c c_1 -5.1828
- 1.0 1 c_1 n c h* -3.4515
- 1.0 1 c n c_1 c 3.7692
- 1.0 1 c n c_1 h* -1.4745
- 1.0 1 c_1 n c_1 h* 0.1551
- 1.0 1 h* n c_1 h* -5.8763
- 1.0 1 c n h* c_1 -4.1671
- 1.0 1 c_1 n h* c_1 -1.1643
- 1.0 1 c_1 n h* h* -2.9106
- 1.0 1 c n+ c c -1.5155
- 1.0 1 c n+ c h+ -1.9692
- 1.0 1 h+ n+ c h+ -3.6257
- 1.0 1 c n+ h+ c -3.8350
- 1.0 1 c n+ h+ h+ -2.0310
- 1.0 1 h+ n+ h+ h+ -1.9852
- 1.0 1 c na c c 0.4261
- 1.0 1 c na c h* -10.1289
- 1.0 1 h* na c h* -9.9147
- 1.0 1 c na h* c -1.6152
- 1.0 1 c na h* h* -6.1569
- 1.0 1 cp nh cp h* 0.0000
- 1.0 1 h* nh cp np 0.0000
- 1.0 1 cp nh h* cp 0.0000
- 1.0 1 cp nh h* np 0.0000
- 1.0 1 cp nh np h* 0.0000
- 1.0 1 h* nn cp h* -10.3104
- 1.0 1 cp nn h* h* -7.6640
- 1.0 1 c+ nr c h* 0.0000
- 1.0 1 c nr c+ h* 0.0000
- 1.0 1 h* nr c+ h* 0.0000
- 1.1 1 h* nr cr h* 0.0000
- 1.0 1 c nr h* c+ 0.0000
- 1.0 1 c+ nr h* h* 0.0000
- 1.1 1 cr nr h* h* 0.0000
- 3.0 10 hb ob az sz 58.8895
- 3.0 10 az ob hb sz 44.4559
- 3.0 10 az ob sz hb 36.0652
- 2.2 9 c si c h 3.3827
- 2.2 9 c si c si 1.3465
- 2.2 9 h si c h 4.6809
- 2.2 9 h si c si 0.0000
- 2.2 9 si si c si -5.6849
- 2.2 9 h si cp h 0.0000
- 2.2 9 c si h c 2.7963
- 2.2 9 c si h h 4.4559
- 2.2 9 c si h si 3.4758
- 2.2 9 cp si h h 0.0000
- 2.2 9 h si h h 2.0665
- 2.2 9 h si h si 0.0000
- 2.2 9 si si h si 3.4924
- 2.2 9 c si si c 2.0805
- 2.2 9 c si si h -2.9623
- 2.2 9 c si si si 4.5272
- 2.2 9 h si si h 1.6082
- 2.2 9 h si si si 4.1996
- 3.0 10 osh sz oas osh 22.4453
- 3.0 10 osh sz oas oss 27.1319
- 3.0 10 osh sz ob osh 47.3546
- 3.0 10 osh sz ob oss -10.2665
- 3.0 10 oas sz osh osh -3.9259
- 3.0 10 oas sz osh oss -23.2739
- 3.0 10 ob sz osh osh 11.8717
- 3.0 10 ob sz osh oss 10.9949
- 3.0 10 osh sz osh osh 33.2746
- 3.0 10 osh sz osh oss 58.9474
- 3.0 10 oss sz osh oss 107.4240
- 3.0 10 oas sz oss osh 108.6520
- 3.0 10 ob sz oss osh 18.0153
- 3.0 10 osh sz oss osh 72.4464
- 3.0 10 osh sz oss oss 116.6570
- 3.0 10 oss sz oss oss 9.0179
-
-
-#end_bond-torsion_3 cff91
-
-> E = (R - R0) * SUM { V(n) * cos[n*phi] }
-
-! LEFT RIGHT
-! ----------------------------- -----------------------------
-!Ver Ref I J K L F(1) F(2) F(3) F(1) F(2) F(3)
-!--- --- ----- ----- ----- ----- ------- ------- ------- ------- ------- -------
- 1.0 1 c c c c -0.0732 0.0000 0.0000
- 1.0 1 c c c c- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.0 1 c c c c= -0.6028 0.0000 0.7675 1.0356 0.0000 0.0506
- 1.0 1 c c c c=1 -0.6028 0.0000 0.7675 1.0356 0.0000 0.0506
- 1.0 1 c c c c=2 -0.6028 0.0000 0.7675 1.0356 0.0000 0.0506
- 1.0 1 c c c c_0 -1.9497 -1.4949 0.1225 -1.5243 -1.0182 -0.2416
- 1.0 1 c c c c_1 0.0062 -0.0002 0.0036 0.0055 0.0060 -0.0009
- 1.0 1 c c c h 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219
- 1.0 1 c c c n 0.0742 0.0105 0.0518 -0.0797 -0.0406 0.0255
- 1.0 1 c c c n+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.1 1 c c c n= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.1 1 c c c n=1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.1 1 c c c n=2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.0 1 c c c na 0.1032 0.5896 -0.4836 0.0579 -0.0043 -0.1906
- 1.0 1 c c c o -0.3190 0.4411 -0.7174 1.1538 0.8409 -0.9138
- 1.0 1 c c c s -0.1586 -0.7244 -0.2608 -0.7991 -0.9590 0.5855
- 1.3 1 c- c c c_1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.3 1 c- c c cp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.0 1 c- c c h 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.3 1 c- c c n 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.0 1 c= c c c= 1.0166 0.0000 0.0446
- 1.0 1 c= c c c=1 1.0166 0.0000 0.0446 1.0166 0.0000 0.0446
- 1.0 1 c= c c c=2 1.0166 0.0000 0.0446 1.0166 0.0000 0.0446
- 1.0 1 c= c c h 0.9856 0.0000 -0.0864 0.1954 0.0000 -0.0871
- 1.0 1 c=1 c c c=1 1.0166 0.0000 0.0446
- 1.0 1 c=1 c c c=2 1.0166 0.0000 0.0446 1.0166 0.0000 0.0446
- 1.0 1 c=1 c c h 0.9856 0.0000 -0.0864 0.1954 0.0000 -0.0871
- 1.0 1 c=2 c c c=2 1.0166 0.0000 0.0446
- 1.0 1 c=2 c c h 0.9856 0.0000 -0.0864 0.1954 0.0000 -0.0871
- 1.0 1 c_0 c c c_0 0.8618 0.7987 0.3127
- 1.3 1 c_0 c c c_1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.0 1 c_0 c c h 0.2217 0.4780 -0.0817 0.0870 0.5143 -0.2448
- 1.3 1 c_0 c c n 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.0 1 c_0 c c o -2.5523 -5.9240 -2.4224 -4.8427 -2.4399 -3.2517
- 1.0 1 c_1 c c c_1 0.0054 -0.0005 -0.0045
- 1.3 1 c_1 c c cp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.0 1 c_1 c c h -0.0204 0.3628 -0.4426 -0.0097 -0.0315 -0.0755
- 1.0 1 c_1 c c n -0.1317 -0.1114 -0.1157 -0.1685 -0.1479 -0.1479
- 1.3 1 c_1 c c o 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.3 1 c_1 c c s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.3 1 cp c c h 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.3 1 cp c c n 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.0 1 h c c h 0.2130 0.3120 0.0777
- 1.0 1 h c c n -0.0601 -0.3763 -0.1876 0.3022 0.2513 0.4641
- 1.0 1 h c c n+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.1 1 h c c n= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.1 1 h c c n=1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.1 1 h c c n=2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.0 1 h c c na 0.1960 0.7056 0.1120 0.1022 0.2090 0.6433
- 1.0 1 h c c nr 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.0 1 h c c o 0.9681 0.9551 0.0436 0.5903 0.6669 0.8584
- 1.0 1 h c c s -0.1526 -0.3710 0.1048 1.0661 0.3298 0.4250
- 1.3 1 n c c o 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.3 1 n c c s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.0 1 na c c na 0.0286 0.0566 -0.0493
- 1.0 1 o c c o 1.0165 0.7553 -0.4609
- 1.0 1 s c c s -0.3252 0.5008 0.5191
- 1.0 1 c c c- o- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.0 1 h c c- o- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.3 1 n c c- o- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.0 1 c c c= c 0.5103 0.0000 0.4852 0.6079 0.0000 0.1720
- 1.0 1 c c c= c= 0.1159 0.0000 -0.8513 -0.6486 0.0000 -0.8394
- 1.0 1 c c c= c=1 0.1159 0.0000 -0.8513 -0.6486 0.0000 -0.8394
- 1.0 1 c c c= c=2 0.1159 0.0000 -0.8513 -0.6486 0.0000 -0.8394
- 1.0 1 c c c= h 0.1852 0.0000 0.5906 1.1730 0.0000 -0.0582
- 1.0 1 c= c c= c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
- 1.0 1 c= c c= c=1 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
- 1.0 1 c= c c= c=2 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
- 1.0 1 c= c c= h 0.9447 0.0000 0.5852 0.3580 0.0000 0.3431
- 1.0 1 c=1 c c= c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
- 1.0 1 c=1 c c= c=1 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
- 1.0 1 c=1 c c= c=2 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
- 1.0 1 c=1 c c= h 0.9447 0.0000 0.5852 0.3580 0.0000 0.3431
- 1.0 1 c=2 c c= c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
- 1.0 1 c=2 c c= c=1 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
- 1.0 1 c=2 c c= c=2 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
- 1.0 1 c=2 c c= h 0.9447 0.0000 0.5852 0.3580 0.0000 0.3431
- 1.0 1 h c c= c 0.2140 0.0000 0.2238 0.7648 0.0000 0.0440
- 1.0 1 h c c= c= 1.9787 0.0000 -0.1805 0.8566 0.0000 0.0811
- 1.0 1 h c c= c=1 1.9787 0.0000 -0.1805 0.8566 0.0000 0.0811
- 1.0 1 h c c= c=2 1.9787 0.0000 -0.1805 0.8566 0.0000 0.0811
- 1.0 1 h c c= h 0.2212 0.0000 0.0915 0.5934 0.0000 0.0424
- 1.0 1 c c c=1 c 0.5103 0.0000 0.4852 0.6079 0.0000 0.1720
- 1.0 1 c c c=1 c= 0.1159 0.0000 -0.8513 -0.6486 0.0000 -0.8394
- 1.0 1 c c c=1 h 0.1852 0.0000 0.5906 1.1730 0.0000 -0.0582
- 1.0 1 c= c c=1 c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
- 1.0 1 c= c c=1 c=1 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
- 1.0 1 c= c c=1 c=2 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
- 1.0 1 c= c c=1 h 0.9447 0.0000 0.5852 0.3580 0.0000 0.3431
- 1.0 1 c=1 c c=1 c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
- 1.0 1 c=1 c c=1 c=1 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
- 1.0 1 c=1 c c=1 c=2 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
- 1.0 1 c=1 c c=1 h 0.9447 0.0000 0.5852 0.3580 0.0000 0.3431
- 1.0 1 c=2 c c=1 c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
- 1.0 1 c=2 c c=1 c=1 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
- 1.0 1 c=2 c c=1 c=2 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
- 1.0 1 c=2 c c=1 h 0.9447 0.0000 0.5852 0.3580 0.0000 0.3431
- 1.0 1 h c c=1 c 0.2140 0.0000 0.2238 0.7648 0.0000 0.0440
- 1.0 1 h c c=1 c= 1.9787 0.0000 -0.1805 0.8566 0.0000 0.0811
- 1.0 1 h c c=1 h 0.2212 0.0000 0.0915 0.5934 0.0000 0.0424
- 1.0 1 c c c=2 c 0.5103 0.0000 0.4852 0.6079 0.0000 0.1720
- 1.0 1 c c c=2 c= 0.1159 0.0000 -0.8513 -0.6486 0.0000 -0.8394
- 1.0 1 c c c=2 h 0.1852 0.0000 0.5906 1.1730 0.0000 -0.0582
- 1.0 1 c= c c=2 c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
- 1.0 1 c= c c=2 c=1 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
- 1.0 1 c= c c=2 c=2 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
- 1.0 1 c= c c=2 h 0.9447 0.0000 0.5852 0.3580 0.0000 0.3431
- 1.0 1 c=1 c c=2 c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
- 1.0 1 c=1 c c=2 c=1 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
- 1.0 1 c=1 c c=2 c=2 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
- 1.0 1 c=1 c c=2 h 0.9447 0.0000 0.5852 0.3580 0.0000 0.3431
- 1.0 1 c=2 c c=2 c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
- 1.0 1 c=2 c c=2 c=1 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
- 1.0 1 c=2 c c=2 c=2 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
- 1.0 1 c=2 c c=2 h 0.9447 0.0000 0.5852 0.3580 0.0000 0.3431
- 1.0 1 h c c=2 c 0.2140 0.0000 0.2238 0.7648 0.0000 0.0440
- 1.0 1 h c c=2 c= 1.9787 0.0000 -0.1805 0.8566 0.0000 0.0811
- 1.0 1 h c c=2 h 0.2212 0.0000 0.0915 0.5934 0.0000 0.0424
- 1.0 1 c c c_0 c -0.3054 0.5117 0.1196 0.0055 -0.2149 0.1461
- 1.0 1 c c c_0 h 0.9339 1.2459 0.1801 -0.3141 -0.5118 0.3186
- 1.0 1 c c c_0 o 0.8660 0.2340 0.2903 2.4127 -1.0894 0.1203
- 1.0 1 c c c_0 o_1 1.5188 0.8667 0.2685 0.4883 -0.3582 0.3711
- 1.0 1 h c c_0 c 1.2635 0.7301 0.4455 0.1069 -0.4290 -0.0369
- 1.0 1 h c c_0 h 0.7414 0.6431 0.3941 0.2593 -0.0896 0.1890
- 1.0 1 h c c_0 o 0.7800 1.3339 0.3268 0.4160 -0.1140 0.7099
- 1.0 1 h c c_0 o_1 2.9036 0.5307 0.1439 0.0536 -0.2775 0.1463
- 1.0 1 o c c_0 h 0.1839 0.3790 -0.4879 0.6210 -1.1876 -0.3059
- 1.0 1 o c c_0 o_1 0.8761 0.3895 -0.5940 3.0121 -2.8208 1.7493
- 1.0 1 c c c_1 n -0.2631 -0.0076 -0.1145 -0.2751 -0.3058 -0.1767
- 1.0 1 c c c_1 o_1 0.2654 0.0503 0.1046 -0.2810 0.0816 -0.1522
- 1.0 1 h c c_1 n -0.0268 0.7836 0.0035 0.3552 -0.2685 0.5834
- 1.0 1 h c c_1 o_1 1.2143 0.2831 0.3916 -0.2298 0.0354 0.3853
- 1.0 1 n c c_1 n -0.1738 0.0719 -0.5968 -0.0127 0.0194 -0.9570
- 1.0 1 n c c_1 o_1 -0.0762 0.2614 0.1618 1.0046 -0.3307 0.6519
- 1.3 1 n+ c c_1 n 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.3 1 n+ c c_1 o_1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.3 1 c c cp cp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.3 1 c c cp np 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.0 1 h c cp cp 1.3997 0.7756 0.0000 -0.5835 1.1220 0.3978
- 1.3 1 h c cp np 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.0 1 c c n c -0.1252 -0.1130 -0.0771 -0.0819 -0.0073 -0.0932
- 1.0 1 c c n c_1 -0.2033 0.0035 0.0560 -0.1245 -0.9369 0.7781
- 1.0 1 c c n h* 0.1320 0.0015 0.1324 -0.0992 -0.0727 -0.4139
- 1.3 1 c- c n c_1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.3 1 c- c n h* 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.0 1 c_1 c n c 0.0667 -0.0791 -0.0926 0.0182 -0.0906 -0.0804
- 1.0 1 c_1 c n c_1 -0.1788 0.2144 -0.2799 -0.4449 0.4259 -0.4353
- 1.0 1 c_1 c n h* 0.1092 0.3359 0.0922 0.9007 0.2966 0.0585
- 1.0 1 h c n c -1.3479 0.7998 0.6752 0.1251 0.3245 -0.0745
- 1.0 1 h c n c_1 -0.3667 0.8197 0.1335 0.2292 1.1732 -0.0580
- 1.0 1 h c n h* -0.8983 0.2826 0.0881 -0.4894 0.1644 0.3105
- 1.0 1 c c n+ c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.0 1 c c n+ h+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.3 1 c_0 c n+ h+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.3 1 c_1 c n+ h+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.0 1 h c n+ c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.0 1 h c n+ h+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.1 1 c c n= cr 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.1 1 h c n= cr 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.1 1 c c n=1 cr 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.1 1 h c n=1 cr 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.1 1 c c n=2 cr 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.1 1 h c n=2 cr 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.0 1 c c na c 0.0997 -0.0046 -0.2657 -0.0128 -0.0495 -0.1079
- 1.0 1 c c na h* -0.9466 0.9356 -0.5542 0.0570 0.0625 0.4112
- 1.0 1 h c na c -0.5892 0.7140 0.3505 0.0628 0.0873 -0.0882
- 1.0 1 h c na h* -1.1685 0.9266 -0.0993 0.0850 0.3061 0.2104
- 1.0 1 c c nr c+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.0 1 c c nr h* 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.0 1 h c nr c+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.0 1 h c nr h* 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.0 1 c c o c -0.2456 1.0517 -0.7795 0.4741 1.2635 0.5576
- 1.0 1 c c o c_0 -1.2164 -0.1715 -0.0964 0.2560 0.8133 -0.0728
- 1.0 1 c c o h* -0.5800 0.9004 0.0000 0.0000 0.5343 0.9025
- 1.0 1 c_0 c o c_0 -0.2051 -0.3586 0.5647 0.0112 1.3736 0.6835
- 1.0 1 h c o c -0.6054 1.3339 0.9648 -0.1620 0.1564 -1.1408
- 1.0 1 h c o c_0 0.9589 0.9190 -0.6015 0.2282 2.2998 -0.4473
- 1.0 1 h c o h* -1.7554 1.3145 0.2263 0.2493 0.6803 0.0000
- 1.0 1 c c s c -0.2542 -0.7984 -0.6525 -0.3047 -0.0109 -0.3763
- 1.0 1 c c s h 0.1026 0.0936 -0.0404 -0.3008 0.0606 0.4501
- 1.0 1 c c s s -0.0989 -0.1548 -0.1585 0.1090 -0.4514 -0.2840
- 1.0 1 h c s c -0.4100 0.0668 0.4187 0.2592 -0.0166 0.1306
- 1.0 1 h c s h 0.4376 0.2001 -1.0696 0.2902 0.0695 0.1726
- 1.0 1 h c s s 0.0538 -0.3336 0.3458 0.0339 0.7691 -0.2377
- 1.0 1 s c s c 0.1282 -0.1663 0.1418 0.1282 -0.1663 0.1418
- 1.0 1 s c s h -0.0051 -0.0077 0.0332 0.0477 -0.0121 0.0282
- 1.0 1 nr c+ nr c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.0 1 nr c+ nr h* 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.0 1 c c= c= c -0.5916 0.0000 -0.5440
- 1.0 1 c c= c= h -0.2201 0.6770 0.0000 0.5406 -0.1611 0.0000
- 1.0 1 h c= c= h 0.7129 0.5161 0.0000
- 1.0 1 c c= c=1 c -0.5916 0.0000 -0.5440 -0.5916 0.0000 -0.5440
- 1.0 1 c c= c=1 h -0.2201 0.6770 0.0000 0.5406 -0.1611 0.0000
- 1.0 1 h c= c=1 c 0.5406 -0.1611 0.0000 -0.2201 0.6770 0.0000
- 1.0 1 h c= c=1 h 0.7129 0.5161 0.0000 0.7129 0.5161 0.0000
- 1.0 1 c c= c=2 c -0.5916 0.0000 -0.5440 -0.5916 0.0000 -0.5440
- 1.0 1 c c= c=2 h -0.2201 0.6770 0.0000 0.5406 -0.1611 0.0000
- 1.0 1 h c= c=2 c 0.5406 -0.1611 0.0000 -0.2201 0.6770 0.0000
- 1.0 1 h c= c=2 h 0.7129 0.5161 0.0000 0.7129 0.5161 0.0000
- 1.0 1 c c=1 c=1 h -0.2201 0.6770 0.0000 0.5406 -0.1611 0.0000
- 1.0 1 c c=1 c=2 h -0.2201 0.6770 0.0000 0.5406 -0.1611 0.0000
- 1.0 1 h c=1 c=2 c 0.5406 -0.1611 0.0000 -0.2201 0.6770 0.0000
- 1.0 1 c c=2 c=2 h -0.2201 0.6770 0.0000 0.5406 -0.1611 0.0000
- 1.0 1 c c_0 o c 0.1928 1.3187 0.8599 0.0004 -1.0975 0.4831
- 1.0 1 c c_0 o h* -2.0773 0.1649 0.3832 -0.4052 -3.0652 1.3562
- 1.0 1 h c_0 o c -1.6774 1.7552 0.8319 1.5173 -1.5292 1.4230
- 1.0 1 h c_0 o h* -1.8839 1.7260 -0.3706 -0.4431 -0.0596 0.3788
- 1.0 1 o_1 c_0 o c -4.2421 10.1102 1.6824 0.0882 -2.4309 -0.7426
- 1.0 1 o_1 c_0 o h* -8.0054 3.3904 1.6447 1.7711 -2.7508 -2.6099
- 1.0 1 c c_1 n c 0.0933 -0.4631 0.2883 0.2299 -0.1141 -0.1424
- 1.0 1 c c_1 n h* -0.6979 0.5619 0.4212 0.6413 0.1676 0.1440
- 1.0 1 h c_1 n c -0.5926 -0.0045 0.1486 -0.5331 0.5728 -0.0646
- 1.0 1 h c_1 n c_1 0.1143 0.1475 0.1538 -0.2108 -0.4200 -0.2274
- 1.0 1 h c_1 n h* -0.2569 0.4785 0.3565 0.0984 0.5577 0.1172
- 1.0 1 n c_1 n h* 0.0769 -0.5294 -0.0042 -0.4880 -0.7127 0.1319
- 1.0 1 o_1 c_1 n c 0.1226 -2.1326 0.5581 0.1598 0.7253 -0.1007
- 1.0 1 o_1 c_1 n c_1 -0.7019 0.8305 -0.6874 0.1726 -0.4823 0.2666
- 1.0 1 o_1 c_1 n h* -0.7604 -2.6431 1.2467 0.1214 0.1936 0.0816
- 1.0 1 c cp cp cp 0.0000 0.2421 0.0000 0.0000 -0.6918 0.0000
- 1.0 1 c cp cp h 0.0000 -1.7970 0.0000 0.0000 -0.4879 0.0000
- 1.3 1 c cp cp nh 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.0 1 cp cp cp cp -0.1185 6.3204 0.0000
- 1.0 1 cp cp cp h 0.0000 -6.8958 0.0000 0.0000 -0.4669 0.0000
- 1.0 1 cp cp cp nh -10.5196 -4.0642 0.0000 24.2413 -1.8113 0.0000
- 1.0 1 cp cp cp nn 0.0000 -6.5404 0.0000 0.0000 -7.3477 0.0000
- 1.0 1 cp cp cp np 0.0000 6.2672 0.0000 0.0000 -6.2992 0.0000
- 1.0 1 cp cp cp o 0.0000 0.2655 0.0000 0.0000 4.8905 0.0000
- 1.0 1 cp cp cp op 0.0000 -30.5414 0.0000 0.0000 -19.3285 0.0000
- 1.0 1 cp cp cp sp 0.0000 -30.7924 0.0000 0.0000 -24.8529 0.0000
- 1.0 1 h cp cp h 0.0000 -0.6890 0.0000
- 1.0 1 h cp cp nh 0.0000 -1.8838 0.0000 0.0000 -4.1027 0.0000
- 1.0 1 h cp cp nn 0.0000 -2.6482 0.0000 0.0000 -1.6402 0.0000
- 1.0 1 h cp cp np 0.0000 -1.2311 0.0000 0.0000 -1.9352 0.0000
- 1.0 1 h cp cp o 0.0000 -1.5867 0.0000 0.0000 4.2641 0.0000
- 1.0 1 h cp cp op 0.0000 -2.2536 0.0000 0.0000 -5.7259 0.0000
- 1.0 1 h cp cp sp 0.0000 -2.0724 0.0000 0.0000 -0.6978 0.0000
- 1.0 1 nh cp cp nh 0.0000 1.0731 0.0000
- 1.0 1 nh cp cp np 0.0000 15.4529 0.0000 0.0000 -11.7968 0.0000
- 1.0 1 np cp cp np 0.0000 3.3210 0.0000
- 1.0 1 np cp cp op 0.0000 -29.5950 0.0000 0.0000 -16.2318 0.0000
- 1.0 1 np cp cp sp 0.0000 -27.7459 0.0000 0.0000 -17.3693 0.0000
- 1.0 1 cp cp nh cp 7.8553 -6.9841 0.0000 3.8492 -3.6376 0.0000
- 1.0 1 cp cp nh h* 0.0000 0.5529 0.0000 0.0000 1.4827 0.0000
- 1.1 1 cp cp nh hi 0.0000 0.5529 0.0000 0.0000 1.4827 0.0000
- 1.0 1 cp cp nh np 0.0000 -13.9860 0.0000 0.0000 -2.4583 0.0000
- 1.0 1 h cp nh cp 0.0000 -2.5423 0.0000 0.0000 -7.1818 0.0000
- 1.0 1 h cp nh h* 0.0000 -1.3013 0.0000 0.0000 0.5984 0.0000
- 1.1 1 h cp nh hi 0.0000 -1.3013 0.0000 0.0000 0.5984 0.0000
- 1.0 1 h cp nh np 0.0000 -5.0676 0.0000 0.0000 -5.0077 0.0000
- 1.0 1 nh cp nh cp 0.0000 -6.0684 0.0000 0.0000 -6.0684 0.0000
- 1.0 1 nh cp nh h* 0.0000 -4.6086 0.0000 0.0000 -0.2994 0.0000
- 1.1 1 nh cp nh hi 0.0000 -4.6086 0.0000 0.0000 -0.2994 0.0000
- 1.0 1 np cp nh cp 0.0000 -7.2477 0.0000 0.0000 8.5617 0.0000
- 1.0 1 np cp nh h* 0.0000 5.5530 0.0000 0.0000 -1.0387 0.0000
- 1.1 1 np cp nh hi 0.0000 5.5530 0.0000 0.0000 -1.0387 0.0000
- 1.0 1 cp cp nn h* 0.0000 -3.7281 0.0000 0.0000 0.2849 0.0000
- 1.0 1 np cp nn h* 0.0000 -2.7288 0.0000 0.0000 -0.7643 0.0000
- 1.3 1 c cp np cp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.0 1 cp cp np cp 0.0000 1.9805 0.0000 0.0000 -6.3497 0.0000
- 1.0 1 cp cp np nh 0.0000 -11.5905 0.0000 0.0000 0.0442 0.0000
- 1.0 1 cp cp np np 0.0000 -6.3092 0.0000 0.0000 -7.0651 0.0000
- 1.0 1 h cp np cp 0.0000 -1.0221 0.0000 0.0000 -4.8509 0.0000
- 1.0 1 h cp np nh 0.0000 -2.4778 0.0000 0.0000 -2.6683 0.0000
- 1.0 1 h cp np np 0.0000 -0.8462 0.0000 0.0000 -6.5512 0.0000
- 1.0 1 nh cp np cp 0.0000 -8.2237 0.0000 0.0000 -13.8845 0.0000
- 1.0 1 nn cp np cp 0.0000 -0.1327 0.0000 0.0000 -5.7542 0.0000
- 1.0 1 np cp np cp 0.0000 -3.6669 0.0000 0.0000 -3.6669 0.0000
- 1.0 1 op cp np cp 0.0000 0.5426 0.0000 0.0000 -32.3259 0.0000
- 1.0 1 op cp np np 0.0000 -9.7987 0.0000 0.0000 -29.4681 0.0000
- 1.0 1 sp cp np cp 0.0000 -4.0502 0.0000 0.0000 -43.8459 0.0000
- 1.0 1 sp cp np np 0.0000 -2.8184 0.0000 0.0000 -37.3597 0.0000
- 1.0 1 cp cp o h* 0.9000 -1.3456 1.1900 3.4132 0.5873 -0.1323
- 1.0 1 cp cp op cp 0.0000 -10.4096 0.0000 0.0000 -22.4567 0.0000
- 1.0 1 h cp op cp 0.0000 -4.3953 0.0000 0.0000 -6.7824 0.0000
- 1.0 1 np cp op cp 0.0000 -6.6177 0.0000 0.0000 -19.1321 0.0000
- 1.0 1 cp cp sp cp 0.0000 -9.1100 0.0000 0.0000 -18.7776 0.0000
- 1.0 1 h cp sp cp 0.0000 -3.7649 0.0000 0.0000 -2.0958 0.0000
- 1.0 1 np cp sp cp 0.0000 31.4198 0.0000 0.0000 -20.9832 0.0000
- 1.1 1 nr cr n= c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.1 1 nr cr n=1 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.1 1 nr cr n=2 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.1 1 n= cr nr h* 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.1 1 n=1 cr nr h* 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.1 1 n=2 cr nr h* 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.0 1 cp nh np cp 0.0000 -6.2085 0.0000 0.0000 -3.9886 0.0000
- 1.0 1 h* nh np cp 0.0000 5.5956 0.0000 0.0000 -5.2773 0.0000
- 1.1 1 hi nh np cp 0.0000 5.5956 0.0000 0.0000 -5.2773 0.0000
- 1.0 1 cp np np cp 0.0000 -7.7834 0.0000
- 1.0 1 c s s c -0.0160 0.0642 -0.0775
- 1.0 1 c s s h 0.2475 0.6411 0.2772 0.0526 0.2152 0.0004
- 1.0 1 h s s h -0.0171 0.5036 0.0749
-
-
-#middle_bond-torsion_3 cff91
-
-> E = (R - R0) *
-> { F(1) * cos(phi) + F(2) * cos(2 * phi) + F(3) * cos(3 * phi) }
-
-!Ver Ref I J K L F(1) F(2) F(3)
-!--- --- ----- ----- ----- ----- ------- ------- -------
- 1.0 1 c c c c -17.7870 -7.1877 0.0000
- 1.0 1 c c c c- -15.9260 -5.9318 -2.5361
- 1.0 1 c c c c= -2.2408 0.0000 -5.4870
- 1.0 1 c c c c=1 -2.2408 0.0000 -5.4870
- 1.0 1 c c c c=2 -2.2408 0.0000 -5.4870
- 1.0 1 c c c c_0 -11.4432 -4.0489 -1.6027
- 2.1 8 c c c c_1 -1.5945 0.2267 -0.6911
- 1.0 1 c c c h -14.8790 -3.6581 -0.3138
- 1.0 1 c c c n -4.2324 -3.3023 -1.3244
- 1.0 1 c c c n+ -8.4467 -6.1110 -2.7141
- 1.1 1 c c c n= 0.0000 0.0000 0.0000
- 1.1 1 c c c n=1 0.0000 0.0000 0.0000
- 1.1 1 c c c n=2 0.0000 0.0000 0.0000
- 1.0 1 c c c na -15.4174 -7.3055 -1.0749
- 1.0 1 c c c o -21.8842 -7.6764 -0.6868
- 1.0 1 c c c s -4.2593 -5.6468 -3.3835
- 1.3 1 c- c c c_1 0.0000 0.0000 0.0000
- 1.3 1 c- c c cp 0.0000 0.0000 0.0000
- 1.0 1 c- c c h -13.6420 -0.8843 0.2118
- 1.3 1 c- c c n 0.0000 0.0000 0.0000
- 1.0 1 c= c c c= -0.3546 0.0000 0.0483
- 1.0 1 c= c c c=1 -0.3546 0.0000 0.0483
- 1.0 1 c= c c c=2 -0.3546 0.0000 0.0483
- 1.0 1 c= c c h -5.0113 0.0000 0.5895
- 1.0 1 c=1 c c c=1 -0.3546 0.0000 0.0483
- 1.0 1 c=1 c c c=2 -0.3546 0.0000 0.0483
- 1.0 1 c=1 c c h -5.0113 0.0000 0.5895
- 1.0 1 c=2 c c c=2 -0.3546 0.0000 0.0483
- 1.0 1 c=2 c c h -5.0113 0.0000 0.5895
- 1.0 1 c_0 c c c_0 -1.9504 -1.9061 1.9001
- 1.3 1 c_0 c c c_1 0.0000 0.0000 0.0000
- 1.0 1 c_0 c c h -10.0179 -2.8145 0.1665
- 1.3 1 c_0 c c n 0.0000 0.0000 0.0000
- 1.0 1 c_0 c c o -13.0271 -8.7622 -5.6084
- 1.0 1 c_1 c c c_1 1.4759 0.5852 -0.1863
- 1.3 1 c_1 c c cp 0.0000 0.0000 0.0000
- 2.1 8 c_1 c c h -3.5039 1.2458 -0.7610
- 1.0 1 c_1 c c n -1.2216 -4.0706 -3.3973
- 1.3 1 c_1 c c o 0.0000 0.0000 0.0000
- 1.3 1 c_1 c c s 0.0000 0.0000 0.0000
- 1.3 1 cp c c h 0.0000 0.0000 0.0000
- 1.3 1 cp c c n 0.0000 0.0000 0.0000
- 1.0 1 h c c h -14.2610 -0.5322 -0.4864
- 1.0 1 h c c n -4.1028 -0.5941 -0.0470
- 1.0 1 h c c n+ -9.8826 -3.7138 -0.1022
- 1.1 1 h c c n= -3.5152 -2.2975 -1.2765
- 1.1 1 h c c n=1 -3.5152 -2.2975 -1.2765
- 1.1 1 h c c n=2 -3.5152 -2.2975 -1.2765
- 1.0 1 h c c na -10.4959 -0.7647 -0.0545
- 1.0 1 h c c nr -3.5152 -2.2975 -1.2765
- 1.0 1 h c c o -16.7975 -1.2296 -0.2750
- 1.0 1 h c c s -5.7537 -2.0104 0.2813
- 1.3 1 n c c o 0.0000 0.0000 0.0000
- 1.3 1 n c c s 0.0000 0.0000 0.0000
- 1.0 1 na c c na -3.3497 1.0143 -3.0062
- 1.0 1 o c c o -17.2585 -3.6157 -0.8364
- 1.0 1 s c c s 1.7001 -3.3479 -0.8067
- 1.0 1 c c c- o- 0.6798 0.9388 -1.8478
- 1.0 1 h c c- o- -5.7009 0.7758 -0.4090
- 1.3 1 n c c- o- 0.0000 0.0000 0.0000
- 1.0 1 c c c= c 0.5332 0.0000 -3.2287
- 1.0 1 c c c= c= -2.1444 0.0000 -0.1038
- 1.0 1 c c c= c=1 -2.1444 0.0000 -0.1038
- 1.0 1 c c c= c=2 -2.1444 0.0000 -0.1038
- 1.0 1 c c c= h 1.2814 0.0000 -1.1022
- 1.0 1 c= c c= c= -1.6681 0.0000 -0.9939
- 1.0 1 c= c c= c=1 -1.6681 0.0000 -0.9939
- 1.0 1 c= c c= c=2 -1.6681 0.0000 -0.9939
- 1.0 1 c= c c= h 2.9454 0.0000 -0.2084
- 1.0 1 c=1 c c= c= -1.6681 0.0000 -0.9939
- 1.0 1 c=1 c c= c=1 -1.6681 0.0000 -0.9939
- 1.0 1 c=1 c c= c=2 -1.6681 0.0000 -0.9939
- 1.0 1 c=1 c c= h 2.9454 0.0000 -0.2084
- 1.0 1 c=2 c c= c= -1.6681 0.0000 -0.9939
- 1.0 1 c=2 c c= c=1 -1.6681 0.0000 -0.9939
- 1.0 1 c=2 c c= c=2 -1.6681 0.0000 -0.9939
- 1.0 1 c=2 c c= h 2.9454 0.0000 -0.2084
- 1.0 1 h c c= c 1.8427 0.0000 -0.2743
- 1.0 1 h c c= c= -1.5727 0.0000 0.6565
- 1.0 1 h c c= c=1 -1.5727 0.0000 0.6565
- 1.0 1 h c c= c=2 -1.5727 0.0000 0.6565
- 1.0 1 h c c= h 1.8730 0.0000 -0.3702
- 1.0 1 c c c=1 c 0.5332 0.0000 -3.2287
- 1.0 1 c c c=1 c= -2.1444 0.0000 -0.1038
- 1.0 1 c c c=1 c=1 -2.1444 0.0000 -0.1038
- 1.0 1 c c c=1 c=2 -2.1444 0.0000 -0.1038
- 1.0 1 c c c=1 h 1.2814 0.0000 -1.1022
- 1.0 1 c= c c=1 c= -1.6681 0.0000 -0.9939
- 1.0 1 c= c c=1 c=1 -1.6681 0.0000 -0.9939
- 1.0 1 c= c c=1 c=2 -1.6681 0.0000 -0.9939
- 1.0 1 c= c c=1 h 2.9454 0.0000 -0.2084
- 1.0 1 c=1 c c=1 c= -1.6681 0.0000 -0.9939
- 1.0 1 c=1 c c=1 c=1 -1.6681 0.0000 -0.9939
- 1.0 1 c=1 c c=1 c=2 -1.6681 0.0000 -0.9939
- 1.0 1 c=1 c c=1 h 2.9454 0.0000 -0.2084
- 1.0 1 c=2 c c=1 c= -1.6681 0.0000 -0.9939
- 1.0 1 c=2 c c=1 c=1 -1.6681 0.0000 -0.9939
- 1.0 1 c=2 c c=1 c=2 -1.6681 0.0000 -0.9939
- 1.0 1 c=2 c c=1 h 2.9454 0.0000 -0.2084
- 1.0 1 h c c=1 c 1.8427 0.0000 -0.2743
- 1.0 1 h c c=1 c= -1.5727 0.0000 0.6565
- 1.0 1 h c c=1 c=1 -1.5727 0.0000 0.6565
- 1.0 1 h c c=1 c=2 -1.5727 0.0000 0.6565
- 1.0 1 h c c=1 h 1.8730 0.0000 -0.3702
- 1.0 1 c c c=2 c 0.5332 0.0000 -3.2287
- 1.0 1 c c c=2 c= -2.1444 0.0000 -0.1038
- 1.0 1 c c c=2 c=1 -2.1444 0.0000 -0.1038
- 1.0 1 c c c=2 c=2 -2.1444 0.0000 -0.1038
- 1.0 1 c c c=2 h 1.2814 0.0000 -1.1022
- 1.0 1 c= c c=2 c= -1.6681 0.0000 -0.9939
- 1.0 1 c= c c=2 c=1 -1.6681 0.0000 -0.9939
- 1.0 1 c= c c=2 c=2 -1.6681 0.0000 -0.9939
- 1.0 1 c= c c=2 h 2.9454 0.0000 -0.2084
- 1.0 1 c=1 c c=2 c= -1.6681 0.0000 -0.9939
- 1.0 1 c=1 c c=2 c=1 -1.6681 0.0000 -0.9939
- 1.0 1 c=1 c c=2 c=2 -1.6681 0.0000 -0.9939
- 1.0 1 c=1 c c=2 h 2.9454 0.0000 -0.2084
- 1.0 1 c=2 c c=2 c= -1.6681 0.0000 -0.9939
- 1.0 1 c=2 c c=2 c=1 -1.6681 0.0000 -0.9939
- 1.0 1 c=2 c c=2 c=2 -1.6681 0.0000 -0.9939
- 1.0 1 c=2 c c=2 h 2.9454 0.0000 -0.2084
- 1.0 1 h c c=2 c 1.8427 0.0000 -0.2743
- 1.0 1 h c c=2 c= -1.5727 0.0000 0.6565
- 1.0 1 h c c=2 c=1 -1.5727 0.0000 0.6565
- 1.0 1 h c c=2 c=2 -1.5727 0.0000 0.6565
- 1.0 1 h c c=2 h 1.8730 0.0000 -0.3702
- 1.0 1 c c c_0 c -23.1690 -7.7081 -2.7448
- 1.0 1 c c c_0 h -21.9419 -7.2083 -2.8155
- 1.0 1 c c c_0 o_1 -24.0688 11.6419 -2.4192
- 1.0 1 h c c_0 c -16.9266 -6.1382 0.9282
- 1.0 1 h c c_0 h -15.5201 -4.9674 0.8183
- 1.0 1 h c c_0 o_1 -17.9965 9.9861 1.0989
- 1.0 1 o c c_0 h -0.5846 2.8755 3.8323
- 1.0 1 o c c_0 o_1 -5.3484 7.4360 -6.7454
- 2.1 8 c c c_1 n_2 -2.0061 -1.5432 1.9095
- 2.1 8 c c c_1 o_1 0.3388 -0.1096 0.1219
- 2.1 8 c c c_1 o_2 -17.3280 -5.7900 -3.2114
- 2.1 8 h c c_1 n_2 0.2296 -0.4149 0.8003
- 2.1 8 h c c_1 o_1 0.2359 0.9139 0.9594
- 2.1 8 h c c_1 o_2 -13.7686 -2.5959 1.1934
- 1.0 1 n c c_1 n -4.3657 -2.2332 -5.4979
- 1.0 1 n c c_1 o_1 -4.5035 4.8982 0.4274
- 1.3 1 n+ c c_1 n 0.0000 0.0000 0.0000
- 1.3 1 n+ c c_1 o_1 0.0000 0.0000 0.0000
- 1.3 1 c c cp cp 0.0000 0.0000 0.0000
- 1.3 1 c c cp np 0.0000 0.0000 0.0000
- 1.0 1 h c cp cp -5.5679 1.4083 0.3010
- 1.3 1 h c cp np 0.0000 0.0000 0.0000
- 1.0 1 c c n c -4.7070 -1.0555 -2.9844
- 1.0 1 c c n c_1 -3.9501 -0.4002 -0.6798
- 1.0 1 c c n h* -3.5406 -3.3866 0.0352
- 1.3 1 c- c n c_1 0.0000 0.0000 0.0000
- 1.3 1 c- c n h* 0.0000 0.0000 0.0000
- 1.0 1 c_1 c n c 1.2610 -3.5631 -3.0902
- 1.0 1 c_1 c n c_1 -4.7439 -5.1049 -5.4294
- 1.0 1 c_1 c n h* -1.4517 4.0426 -0.5276
- 1.0 1 h c n c -2.2930 0.3254 0.9658
- 1.0 1 h c n c_1 -0.6899 -2.2646 1.1579
- 1.0 1 h c n h* -1.1752 2.8058 0.8083
- 1.0 1 c c n+ c 6.2579 -5.0818 6.0511
- 1.0 1 c c n+ h+ -0.5922 -1.2262 0.4264
- 1.3 1 c_0 c n+ h+ 0.0000 0.0000 0.0000
- 1.3 1 c_1 c n+ h+ 0.0000 0.0000 0.0000
- 1.0 1 h c n+ c 0.7630 2.6303 -2.5974
- 1.0 1 h c n+ h+ -0.6980 0.8910 -0.1895
- 1.1 1 c c n= cr -1.4041 0.0273 3.4079
- 1.1 1 h c n= c= 5.1711 0.3481 -1.7808
- 1.1 1 c c n=1 cr -1.4041 0.0273 3.4079
- 1.1 1 h c n=1 c= 5.1711 0.3481 -1.7808
- 1.1 1 c c n=2 cr -1.4041 0.0273 3.4079
- 1.1 1 h c n=2 c= 5.1711 0.3481 -1.7808
- 1.0 1 c c na c -8.0036 -7.7321 -3.0640
- 1.0 1 c c na h* -2.2208 0.5479 -0.3527
- 1.0 1 h c na c -6.4529 -6.8122 -1.1632
- 1.0 1 h c na h* -3.4611 1.6996 -0.6007
- 1.0 1 c c nr c+ -1.4041 0.0273 3.4079
- 1.0 1 c c nr h* -2.3795 2.5294 -0.7295
- 1.0 1 h c nr c+ 5.1711 0.3481 -1.7808
- 1.0 1 h c nr h* -0.4138 -2.8616 0.0071
- 1.0 1 c c o c -5.9288 -2.7007 -0.3175
- 1.0 1 c c o c_0 9.9416 2.6421 2.2333
- 1.0 1 c c o h* 1.2472 0.0000 0.7485
- 1.0 1 c_0 c o c_0 0.2579 3.9647 2.0421
- 1.0 1 h c o c -6.8007 -4.6546 -1.4101
- 1.0 1 h c o c_0 7.7147 4.2557 -1.0118
- 1.0 1 h c o h* 0.0000 0.9241 -0.5889
- 2.1 6 c c o_2 c_1 -5.4350 0.0000 0.0000
- 1.0 1 c c s c -2.5172 -2.0107 -2.8547
- 1.0 1 c c s h 0.5020 -1.0204 -0.9177
- 1.0 1 c c s s -0.3126 -0.7601 -0.9170
- 1.0 1 h c s c -0.6955 -2.9427 -1.2372
- 1.0 1 h c s h -0.3729 0.5373 -0.7035
- 1.0 1 h c s s -0.2656 -2.0225 -0.6959
- 1.0 1 s c s c 1.0855 -2.3500 0.7030
- 1.0 1 s c s h 0.4519 -0.5196 0.2959
- 2.2 9 h c si c 0.0000 0.0000 0.0000
- 2.2 9 h c si h 0.0000 0.0000 -0.5906
- 2.2 9 h c si si 0.0000 0.0000 -0.1909
- 1.0 1 nr c+ nr c -0.1366 8.6368 -3.9926
- 1.0 1 nr c+ nr h* 1.5296 4.9027 1.1466
- 1.0 1 c c= c= c -0.1899 5.5768 0.0000
- 1.0 1 c c= c= h 1.1220 6.0669 0.0000
- 1.0 1 h c= c= h 0.8558 6.3911 0.0000
- 1.0 1 c c= c=1 c -0.1899 5.5768 0.0000
- 1.0 1 c c= c=1 h 1.1220 6.0669 0.0000
- 1.0 1 h c= c=1 c 1.1220 6.0669 0.0000
- 1.0 1 h c= c=1 h 0.8558 6.3911 0.0000
- 1.0 1 c c= c=2 c -0.1899 5.5768 0.0000
- 1.0 1 c c= c=2 h 1.1220 6.0669 0.0000
- 1.0 1 h c= c=2 c 1.1220 6.0669 0.0000
- 1.0 1 h c= c=2 h 0.8558 6.3911 0.0000
- 1.0 1 c c=1 c=1 h 1.1220 6.0669 0.0000
- 1.0 1 c c=1 c=2 h 1.1220 6.0669 0.0000
- 1.0 1 h c=1 c=2 c 1.1220 6.0669 0.0000
- 1.0 1 c c=2 c=2 h 1.1220 6.0669 0.0000
- 1.0 1 o_1 c_0 o c 0.4552 7.3091 0.2842
- 1.0 1 o_1 c_0 o h* 5.2742 3.3850 -7.9263
- 2.1 8 n_2 c_1 cp cp 0.0000 2.4002 0.0000
- 2.1 6 o_1 c_1 cp cp 0.0000 2.4002 0.0000
- 2.1 6 o_2 c_1 cp cp 0.0000 2.4002 0.0000
- 1.0 1 h c_1 n c_1 -0.4825 -0.0591 -0.8262
- 1.0 1 n c_1 n h* -1.2443 -4.4363 2.2089
- 1.0 1 o_1 c_1 n c -8.8301 14.3079 -1.7716
- 1.0 1 o_1 c_1 n c_1 -0.1118 -1.1990 0.6784
- 1.0 1 o_1 c_1 n h* -0.9084 6.1447 -0.4852
- 2.1 8 c c_1 n_2 c -9.2512 3.4093 -2.8365
- 2.1 8 c c_1 n_2 hn2 -0.5298 4.7356 -1.0637
- 2.1 8 h c_1 n_2 c -11.7253 3.2050 -3.0119
- 2.1 8 h c_1 n_2 hn2 -0.9656 5.2038 -2.3087
- 2.1 8 c c_1 o_2 c 1.3445 3.5515 -4.9202
- 2.1 8 c c_1 o_2 ho2 2.1452 0.5482 -2.3693
- 2.1 8 h c_1 o_2 c 0.1687 3.5065 -2.0722
- 2.1 8 h c_1 o_2 ho2 -1.8538 2.5766 -0.6194
- 2.1 6 o_1 c_1 o_2 c 4.2600 0.0000 0.0000
- 1.0 6 o_1 c_1 o_2 c 0.0000 4.9491 0.0000
- 2.1 6 o_1 c_1 o_2 cp 4.2600 0.0000 0.0000
- 2.1 6 o_1 c_1 o_2 ho2 4.2600 0.0000 0.0000
- 2.1 7 n_2 c_2 n_2 c 0.0000 6.3286 0.0000
- 2.1 7 n_2 c_2 n_2 cp 0.0000 6.3286 0.0000
- 2.1 7 n_2 c_2 n_2 ho2 0.0000 6.3286 0.0000
- 2.1 7 o_1 c_2 n_2 c 0.0000 4.4700 0.0000
- 2.1 7 o_1 c_2 n_2 cp 0.0000 4.4700 0.0000
- 2.1 7 o_1 c_2 n_2 hn2 0.0000 4.4700 0.0000
- 2.1 7 o_2 c_2 n_2 c 0.0000 6.3163 0.0000
- 2.1 7 o_2 c_2 n_2 cp 0.0000 6.3163 0.0000
- 2.1 7 o_2 c_2 n_2 hn2 0.0000 6.3163 0.0000
- 2.1 7 n_2 c_2 o_2 c 0.0000 6.3562 0.0000
- 2.1 7 n_2 c_2 o_2 cp 0.0000 6.3562 0.0000
- 2.1 7 n_2 c_2 o_2 ho2 0.0000 6.3562 0.0000
- 2.1 7 o_1 c_2 o_2 c 0.0000 4.7148 0.0000
- 2.1 7 o_1 c_2 o_2 cp 0.0000 4.7148 0.0000
- 2.1 7 o_1 c_2 o_2 ho2 0.0000 4.7148 0.0000
- 2.1 7 o_2 c_2 o_2 c 0.0000 6.4376 0.0000
- 2.1 7 o_2 c_2 o_2 cp 0.0000 6.4376 0.0000
- 2.1 7 o_2 c_2 o_2 ho2 0.0000 6.4376 0.0000
- 1.0 1 c cp cp cp 0.0000 9.1792 0.0000
- 1.0 1 c cp cp h 0.0000 3.9421 0.0000
- 1.3 1 c cp cp nh 0.0000 0.0000 0.0000
- 2.1 6 c_1 cp cp cp 0.0000 3.8762 0.0000
- 1.0 1 cp cp cp cp 27.5989 -2.3120 0.0000
- 1.0 1 cp cp cp h 0.0000 -1.1521 0.0000
- 2.1 7 cp cp cp n_2 0.0000 5.2012 0.0000
- 1.0 1 cp cp cp nh 26.8015 0.9613 0.0000
- 1.0 1 cp cp cp nn 0.0000 -0.5693 0.0000
- 1.0 1 cp cp cp np 0.0000 11.1878 0.0000
- 1.0 1 cp cp cp o 0.0000 4.8255 0.0000
- 1.0 6 cp cp cp o_2 0.0000 3.8762 0.0000
- 1.0 1 cp cp cp op 0.0000 26.4272 0.0000
- 2.2 9 cp cp cp si 0.0000 11.1576 0.0000
- 1.0 1 cp cp cp sp 0.0000 13.4627 0.0000
- 1.0 1 h cp cp h 0.0000 4.8228 0.0000
- 2.1 7 h cp cp n_2 0.0000 5.2012 0.0000
- 1.0 1 h cp cp nh 0.0000 6.3385 0.0000
- 1.0 1 h cp cp nn 0.0000 2.2883 0.0000
- 1.0 1 h cp cp np 0.0000 8.6527 0.0000
- 1.0 1 h cp cp o 0.0000 5.5432 0.0000
- 1.0 6 h cp cp o_2 0.0000 3.8762 0.0000
- 1.0 1 h cp cp op 0.0000 5.2006 0.0000
- 2.0 5 h cp cp oz 0.0000 3.8762 0.0000
- 2.2 9 h cp cp si 0.0000 6.2168 0.0000
- 1.0 1 h cp cp sp 0.0000 8.4859 0.0000
- 1.0 1 nh cp cp nh 0.0000 36.5009 0.0000
- 1.0 1 nh cp cp np 0.0000 12.7701 0.0000
- 1.0 1 np cp cp np 0.0000 1.2134 0.0000
- 1.0 1 np cp cp op 0.0000 -0.4207 0.0000
- 1.0 1 np cp cp sp 0.0000 -10.5789 0.0000
- 2.1 7 cp cp n_2 c_2 0.0000 4.9027 0.0000
- 2.1 7 cp cp n_2 hn2 0.0000 2.4730 0.0000
- 1.0 1 cp cp nh cp -16.9541 6.1871 0.0000
- 1.0 1 cp cp nh h* 0.0000 4.9809 0.0000
- 1.1 1 cp cp nh hi 0.0000 4.9809 0.0000
- 1.0 1 cp cp nh np 0.0000 4.1700 0.0000
- 1.0 1 h cp nh cp 0.0000 1.1896 0.0000
- 1.0 1 h cp nh h* 0.0000 4.1961 0.0000
- 1.1 1 h cp nh hi 0.0000 4.1961 0.0000
- 1.0 1 h cp nh np 0.0000 -1.5328 0.0000
- 1.0 1 nh cp nh cp 0.0000 29.4327 0.0000
- 1.0 1 nh cp nh h* 0.0000 2.6467 0.0000
- 1.1 1 nh cp nh hi 0.0000 2.6467 0.0000
- 1.0 1 np cp nh cp 0.0000 21.5895 0.0000
- 1.0 1 np cp nh h* 0.0000 0.1319 0.0000
- 1.1 1 np cp nh hi 0.0000 0.1319 0.0000
- 1.0 1 cp cp nn h* 0.0000 3.2085 0.0000
- 1.0 1 np cp nn h* 0.0000 3.3310 0.0000
- 1.3 1 c cp np cp 0.0000 0.0000 0.0000
- 1.0 1 cp cp np cp 0.0000 6.8193 0.0000
- 1.0 1 cp cp np nh 0.0000 40.5311 0.0000
- 1.0 1 cp cp np np 0.0000 6.2778 0.0000
- 1.0 1 h cp np cp 0.0000 5.5902 0.0000
- 1.0 1 h cp np nh 0.0000 16.9791 0.0000
- 1.0 1 h cp np np 0.0000 6.1422 0.0000
- 1.0 1 nh cp np cp 0.0000 27.4546 0.0000
- 1.0 1 nn cp np cp 0.0000 1.2696 0.0000
- 1.0 1 np cp np cp 0.0000 3.5336 0.0000
- 1.0 1 op cp np cp 0.0000 32.9586 0.0000
- 1.0 1 op cp np np 0.0000 16.6039 0.0000
- 1.0 1 sp cp np cp 0.0000 -0.0974 0.0000
- 1.0 1 sp cp np np 0.0000 -13.8045 0.0000
- 1.0 1 cp cp o h* 1.1580 3.2697 3.5132
- 2.1 6 cp cp o_2 c_1 0.0000 2.2650 0.0000
- 2.1 7 cp cp o_2 c_2 0.0000 2.2650 0.0000
- 1.0 1 cp cp op cp 0.0000 42.2966 0.0000
- 1.0 1 h cp op cp 0.0000 3.1100 0.0000
- 1.0 1 np cp op cp 0.0000 32.4564 0.0000
- 2.0 5 cp cp oz cz 0.0000 2.2650 0.0000
- 2.2 9 cp cp si h 0.0000 0.0000 -0.3146
- 1.0 1 cp cp sp cp 0.0000 46.3218 0.0000
- 1.0 1 h cp sp cp 0.0000 1.5349 0.0000
- 1.0 1 np cp sp cp 0.0000 54.8848 0.0000
- 1.1 1 nr cr n= c -0.1366 8.6368 -3.9926
- 1.1 1 nr cr n=1 c -0.1366 8.6368 -3.9926
- 1.1 1 nr cr n=2 c -0.1366 8.6368 -3.9926
- 1.1 1 n= cr nr h* 1.5296 4.9027 1.1466
- 1.1 1 n=1 cr nr h* 1.5296 4.9027 1.1466
- 1.1 1 n=2 cr nr h* 1.5296 4.9027 1.1466
- 2.0 5 oo cz oz c 0.0000 4.6748 0.0000
- 2.0 5 oo cz oz cp 0.0000 4.9491 0.0000
- 2.0 5 oo cz oz ho2 0.0000 4.6500 0.0000
- 2.0 5 oz cz oz c 0.0000 6.4736 0.0000
- 2.0 5 oz cz oz cp 0.0000 6.3562 0.0000
- 2.0 5 oz cz oz ho2 0.0000 6.4376 0.0000
- 1.0 1 cp nh np cp 0.0000 3.9201 0.0000
- 1.0 1 h* nh np cp 0.0000 10.0181 0.0000
- 1.1 1 hi nh np cp 0.0000 10.0181 0.0000
- 1.0 1 cp np np cp 0.0000 13.3902 0.0000
- 1.0 1 c s s c -0.2540 -4.3405 -0.5273
- 1.0 1 c s s h -0.3517 -5.2531 -0.0775
- 1.0 1 h s s h -0.7575 -5.2517 -0.6380
- 2.2 9 c si si h 0.0000 0.0000 -0.6941
- 2.2 9 h si si h 0.0000 0.0000 -0.6302
- 2.2 9 h si si si 0.0000 0.0000 0.0000
-
-
-#angle-torsion_3 cff91
-
-> E = (Theta - Theta0) *
-> { F(1) * cos(phi) + F(2) * cos(2 * phi) + F(3) * cos(3 * phi) }
-
-! LEFT RIGHT
-! ----------------------------- -----------------------------
-!Ver Ref I J K L F(1) F(2) F(3) F(1) F(2) F(3)
-!--- --- ----- ----- ----- ----- ------- ------- ------- ------- ------- -------
- 1.0 1 c c c c 0.3886 -0.3139 0.1389
- 1.0 1 c c c c- 16.6010 0.1267 3.1777 -0.7732 2.4204 -1.5184
- 1.0 1 c c c c= 2.4027 0.0000 0.0000 1.1559 0.0000 -1.2900
- 1.0 1 c c c c=1 2.4027 0.0000 0.0000 1.1559 0.0000 -1.2900
- 1.0 1 c c c c=2 2.4027 0.0000 0.0000 1.1559 0.0000 -1.2900
- 1.0 1 c c c c_0 -0.7456 -0.9583 0.8454 -2.5845 -1.2743 1.7141
- 1.0 1 c c c c_1 -0.2607 0.3203 -0.2283 0.0515 -0.0674 -0.0474
- 1.0 1 c c c h -0.2454 0.0000 -0.1136 0.3113 0.4516 -0.1988
- 1.0 1 c c c n -0.5501 -1.6982 0.2485 0.2039 0.1602 -0.7946
- 1.0 1 c c c n+ -0.9595 0.7467 -1.9504 -0.1098 -0.2380 0.1934
- 1.1 1 c c c n= -2.0979 1.8611 -1.6888 -0.1216 1.8930 -0.5667
- 1.1 1 c c c n=1 -2.0979 1.8611 -1.6888 -0.1216 1.8930 -0.5667
- 1.1 1 c c c n=2 -2.0979 1.8611 -1.6888 -0.1216 1.8930 -0.5667
- 1.0 1 c c c na -1.9225 -1.3450 0.2210 2.0125 0.9440 -2.7612
- 1.0 1 c c c o 0.5623 -0.3041 -0.4015 0.9672 -0.7566 -1.2331
- 1.0 1 c c c s -2.0927 -0.1498 -1.7848 1.1179 0.3638 0.9423
- 1.3 1 c- c c c_1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.3 1 c- c c cp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.0 1 c- c c h 1.6575 -0.4577 0.3610 3.9318 2.2235 0.3670
- 1.3 1 c- c c n 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.0 1 c= c c c= -0.4053 0.0000 0.4300
- 1.0 1 c= c c c=1 -0.4053 0.0000 0.4300 -0.4053 0.0000 0.4300
- 1.0 1 c= c c c=2 -0.4053 0.0000 0.4300 -0.4053 0.0000 0.4300
- 1.0 1 c= c c h 0.6083 0.0000 0.0000 -0.8714 0.0000 0.0000
- 1.0 1 c=1 c c c=1 -0.4053 0.0000 0.4300
- 1.0 1 c=1 c c c=2 -0.4053 0.0000 0.4300 -0.4053 0.0000 0.4300
- 1.0 1 c=1 c c h 0.6083 0.0000 0.0000 -0.8714 0.0000 0.0000
- 1.0 1 c=2 c c c=2 -0.4053 0.0000 0.4300
- 1.0 1 c=2 c c h 0.6083 0.0000 0.0000 -0.8714 0.0000 0.0000
- 1.0 1 c_0 c c c_0 -1.2721 1.3999 2.1186
- 1.3 1 c_0 c c c_1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.0 1 c_0 c c h -1.6930 -0.6252 -0.2148 0.0492 0.7162 -0.2277
- 1.3 1 c_0 c c n 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.0 1 c_0 c c o -1.5208 -0.2517 -1.4935 0.1954 2.8739 0.2244
- 1.0 1 c_1 c c c_1 3.4514 1.2507 -0.0448
- 1.3 1 c_1 c c cp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.0 1 c_1 c c h -0.7466 -0.9448 -0.6321 0.0162 1.4211 -1.4092
- 1.0 1 c_1 c c n -1.3514 -2.3795 -0.2640 -1.5812 -0.8296 -1.6076
- 1.3 1 c_1 c c o 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.3 1 c_1 c c s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.3 1 cp c c h 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.3 1 cp c c n 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.0 1 h c c h -0.8085 0.5569 -0.2466
- 1.0 1 h c c n -1.2469 1.6933 -1.2081 -1.9820 0.2325 -0.3928
- 1.0 1 h c c n+ -3.4109 0.6476 -0.9584 -2.8694 1.6172 -1.4627
- 1.1 1 h c c n= -2.0979 1.8611 -1.6888 -0.1216 1.8930 -0.5667
- 1.1 1 h c c n=1 -2.0979 1.8611 -1.6888 -0.1216 1.8930 -0.5667
- 1.1 1 h c c n=2 -2.0979 1.8611 -1.6888 -0.1216 1.8930 -0.5667
- 1.0 1 h c c na 0.5111 1.6328 -1.0155 -1.1075 0.2820 0.8318
- 1.0 1 h c c nr -2.0979 1.8611 -1.6888 -0.1216 1.8930 -0.5667
- 1.0 1 h c c o 2.3668 2.4920 -1.0122 -0.1892 0.4918 0.7273
- 1.0 1 h c c s -2.0382 0.2102 -0.9023 0.3322 -0.0519 -0.3553
- 1.3 1 n c c o 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.3 1 n c c s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.0 1 na c c na 1.3673 0.4528 -2.7700
- 1.0 1 o c c o 0.5511 0.9737 -0.6673
- 1.0 1 s c c s -5.0565 -0.6355 0.6015
- 1.0 1 c c c- o- 13.2220 1.3271 -0.3941 2.9333 2.2593 -0.5573
- 1.0 1 h c c- o- 12.0720 0.2388 -0.0426 -4.2825 1.1254 -0.1481
- 1.3 1 n c c- o- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.0 1 c c c= c 2.0729 0.0000 0.0000 -1.9373 0.0000 0.0000
- 1.0 1 c c c= c= -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000
- 1.0 1 c c c= c=1 -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000
- 1.0 1 c c c= c=2 -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000
- 1.0 1 c c c= h 0.5311 0.0000 0.0000 -0.9172 0.0000 0.0000
- 1.0 1 c= c c= c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
- 1.0 1 c= c c= c=1 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
- 1.0 1 c= c c= c=2 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
- 1.0 1 c= c c= h 4.0231 0.0000 0.0000 0.1654 0.0000 0.0000
- 1.0 1 c=1 c c= c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
- 1.0 1 c=1 c c= c=1 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
- 1.0 1 c=1 c c= c=2 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
- 1.0 1 c=1 c c= h 4.0231 0.0000 0.0000 0.1654 0.0000 0.0000
- 1.0 1 c=2 c c= c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
- 1.0 1 c=2 c c= c=1 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
- 1.0 1 c=2 c c= c=2 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
- 1.0 1 c=2 c c= h 4.0231 0.0000 0.0000 0.1654 0.0000 0.0000
- 1.0 1 h c c= c 0.9753 0.0000 0.0000 0.7525 0.0000 0.0000
- 1.0 1 h c c= c= 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000
- 1.0 1 h c c= c=1 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000
- 1.0 1 h c c= c=2 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000
- 1.0 1 h c c= h 1.9061 0.0000 0.0000 -0.0677 0.0000 0.0000
- 1.0 1 c c c=1 c 2.0729 0.0000 0.0000 -1.9373 0.0000 0.0000
- 1.0 1 c c c=1 c= -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000
- 1.0 1 c c c=1 c=1 -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000
- 1.0 1 c c c=1 c=2 -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000
- 1.0 1 c c c=1 h 0.5311 0.0000 0.0000 -0.9172 0.0000 0.0000
- 1.0 1 c= c c=1 c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
- 1.0 1 c= c c=1 c=1 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
- 1.0 1 c= c c=1 c=2 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
- 1.0 1 c= c c=1 h 4.0231 0.0000 0.0000 0.1654 0.0000 0.0000
- 1.0 1 c=1 c c=1 c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
- 1.0 1 c=1 c c=1 c=1 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
- 1.0 1 c=1 c c=1 c=2 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
- 1.0 1 c=1 c c=1 h 4.0231 0.0000 0.0000 0.1654 0.0000 0.0000
- 1.0 1 c=2 c c=1 c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
- 1.0 1 c=2 c c=1 c=1 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
- 1.0 1 c=2 c c=1 c=2 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
- 1.0 1 c=2 c c=1 h 4.0231 0.0000 0.0000 0.1654 0.0000 0.0000
- 1.0 1 h c c=1 c 0.9753 0.0000 0.0000 0.7525 0.0000 0.0000
- 1.0 1 h c c=1 c= 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000
- 1.0 1 h c c=1 c=1 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000
- 1.0 1 h c c=1 c=2 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000
- 1.0 1 h c c=1 h 1.9061 0.0000 0.0000 -0.0677 0.0000 0.0000
- 1.0 1 c c c=2 c 2.0729 0.0000 0.0000 -1.9373 0.0000 0.0000
- 1.0 1 c c c=2 c= -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000
- 1.0 1 c c c=2 c=1 -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000
- 1.0 1 c c c=2 c=2 -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000
- 1.0 1 c c c=2 h 0.5311 0.0000 0.0000 -0.9172 0.0000 0.0000
- 1.0 1 c= c c=2 c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
- 1.0 1 c= c c=2 c=1 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
- 1.0 1 c= c c=2 c=2 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
- 1.0 1 c= c c=2 h 4.0231 0.0000 0.0000 0.1654 0.0000 0.0000
- 1.0 1 c=1 c c=2 c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
- 1.0 1 c=1 c c=2 c=1 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
- 1.0 1 c=1 c c=2 c=2 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
- 1.0 1 c=1 c c=2 h 4.0231 0.0000 0.0000 0.1654 0.0000 0.0000
- 1.0 1 c=2 c c=2 c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
- 1.0 1 c=2 c c=2 c=1 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
- 1.0 1 c=2 c c=2 c=2 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
- 1.0 1 c=2 c c=2 h 4.0231 0.0000 0.0000 0.1654 0.0000 0.0000
- 1.0 1 h c c=2 c 0.9753 0.0000 0.0000 0.7525 0.0000 0.0000
- 1.0 1 h c c=2 c= 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000
- 1.0 1 h c c=2 c=1 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000
- 1.0 1 h c c=2 c=2 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000
- 1.0 1 h c c=2 h 1.9061 0.0000 0.0000 -0.0677 0.0000 0.0000
- 1.0 1 c c c_0 c 11.8711 0.4675 -0.9932 3.3047 1.6116 0.6520
- 1.0 1 c c c_0 h 10.6088 -1.1324 -0.0338 1.1057 0.2554 -0.3863
- 1.0 1 c c c_0 o 10.6972 2.7324 -1.1886 5.2514 1.9751 0.1040
- 1.0 1 c c c_0 o_1 11.5375 -0.4216 -0.0784 0.6781 1.4473 -0.1388
- 1.0 1 h c c_0 c 13.8143 0.1133 0.1601 1.8624 0.6555 0.1809
- 1.0 1 h c c_0 h 12.6652 -1.0089 -0.0067 -0.5230 0.4954 -0.0989
- 1.0 1 h c c_0 o 13.2959 0.8005 -0.0071 -0.0241 1.4427 0.1212
- 1.0 1 h c c_0 o_1 14.4728 0.3339 0.0800 -2.0667 0.9622 -0.2932
- 1.0 1 o c c_0 h -0.1859 0.8282 -0.3060 0.4929 -0.3498 -0.2581
- 1.0 1 o c c_0 o_1 1.1337 -1.1729 1.3341 0.9678 -0.1998 -0.3288
- 1.0 1 c c c_1 n 2.1802 -0.0335 -1.3816 2.1221 0.5032 -0.0767
- 1.0 1 c c c_1 o_1 0.0885 -1.3703 -0.5452 0.6750 0.5965 0.6725
- 1.0 1 h c c_1 n 7.0950 0.0075 0.6910 2.0013 0.5068 0.8406
- 1.0 1 h c c_1 o_1 9.1299 -0.4847 0.3582 -1.4946 0.7308 -0.2083
- 1.0 1 n c c_1 n -0.8197 -0.8239 2.4591 -0.0446 0.6377 -6.3639
- 1.0 1 n c c_1 o_1 -1.8188 -2.8142 2.3527 0.9836 3.7792 5.5095
- 1.3 1 n+ c c_1 n 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.3 1 n+ c c_1 o_1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.3 1 c c cp cp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.3 1 c c cp np 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.0 1 h c cp cp 4.6266 0.1632 0.0461 0.2251 0.6548 0.1237
- 1.3 1 h c cp np 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.0 1 c c n c -0.2874 1.7740 0.2737 1.2928 2.0632 -0.1540
- 1.0 1 c c n c_1 -0.7555 0.0564 1.2177 -1.5230 1.1296 0.7167
- 1.0 1 c c n h* -2.8967 2.7084 -0.0375 -0.5807 0.2041 -0.1384
- 1.3 1 c- c n c_1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.3 1 c- c n h* 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.0 1 c_1 c n c 3.4989 -3.5786 -2.2092 -0.4487 2.5120 2.5692
- 1.0 1 c_1 c n c_1 4.7811 1.8407 1.2990 -2.4085 0.8761 -1.1066
- 1.0 1 c_1 c n h* -3.6735 2.0320 0.3780 0.0619 -0.3167 -1.4636
- 1.0 1 h c n c -1.7530 1.2998 0.5059 0.3543 -0.3981 -0.1951
- 1.0 1 h c n c_1 -1.5157 2.0781 0.5364 0.0372 -0.3418 -0.0775
- 1.0 1 h c n h* -3.7022 1.3876 0.2393 -0.3868 0.2041 0.0445
- 1.0 1 c c n+ c -1.2877 4.8056 1.1481 -3.7682 2.7464 -1.6272
- 1.0 1 c c n+ h+ -3.5237 -0.3880 -0.4954 -2.1025 -0.9363 0.4381
- 1.3 1 c_0 c n+ h+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.3 1 c_1 c n+ h+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.0 1 h c n+ c -0.0839 1.5477 -0.2284 1.6840 0.4087 0.4293
- 1.0 1 h c n+ h+ -2.4112 -0.4658 -0.0738 -1.7705 -0.8407 -0.2881
- 1.1 1 c c n= cr -3.6726 1.1461 -1.0045 -1.3328 3.4229 0.0281
- 1.1 1 h c n= cr -2.6999 -0.3540 -0.8903 -1.2402 -0.1664 -1.6410
- 1.1 1 c c n=1 cr -3.6726 1.1461 -1.0045 -1.3328 3.4229 0.0281
- 1.1 1 h c n=1 cr -2.6999 -0.3540 -0.8903 -1.2402 -0.1664 -1.6410
- 1.1 1 c c n=2 cr -3.6726 1.1461 -1.0045 -1.3328 3.4229 0.0281
- 1.1 1 h c n=2 cr -2.6999 -0.3540 -0.8903 -1.2402 -0.1664 -1.6410
- 1.0 1 c c na c -2.7883 1.5193 1.4796 1.2031 1.3645 -0.7071
- 1.0 1 c c na h* -3.3430 4.4558 -0.0346 0.2873 -0.8072 -0.0960
- 1.0 1 h c na c -2.6321 0.9353 -0.8398 -1.3582 0.1465 -0.5729
- 1.0 1 h c na h* -3.9582 2.0063 0.3213 -0.4294 -0.4442 -0.6141
- 1.0 1 c c nr c+ -3.6726 1.1461 -1.0045 -1.3328 3.4229 0.0281
- 1.0 1 c c nr h* -2.5229 2.8479 2.0585 -3.6916 4.0605 -1.5440
- 1.0 1 h c nr c+ -2.6999 -0.3540 -0.8903 -1.2402 -0.1664 -1.6410
- 1.0 1 h c nr h* -1.8945 1.2211 -0.7455 0.1095 0.0654 0.1086
- 1.0 1 c c o c -2.7466 1.4877 -0.8955 0.5676 0.9450 0.0703
- 1.0 1 c c o c_0 -0.4620 1.4492 -0.6765 -0.0890 -0.9159 0.7229
- 1.0 1 c c o h* -3.5903 2.5225 0.4888 0.8726 -0.3577 0.3888
- 1.0 1 c_0 c o c_0 -0.3879 0.1303 0.0515 0.6985 -0.4001 -0.4257
- 1.0 1 h c o c -1.8234 1.6393 0.5144 -0.7777 0.4340 -0.6653
- 1.0 1 h c o c_0 -0.4990 2.8061 -0.0401 -0.3142 -0.8699 0.0971
- 1.0 1 h c o h* -3.4060 1.6396 0.0737 0.0000 -0.2810 -0.5944
- 1.0 1 c c s c 5.1289 2.0927 -2.4004 -4.5489 0.0886 0.6237
- 1.0 1 c c s h -0.6045 3.8941 0.8885 1.0193 -0.6016 0.2097
- 1.0 1 c c s s -0.8964 3.3999 -0.2082 -5.9560 6.3297 -4.2261
- 1.0 1 h c s c 0.5962 3.3479 0.2265 -1.0888 -0.2000 -0.0909
- 1.0 1 h c s h -2.2533 2.6948 -0.1723 1.4340 -0.1915 -0.2611
- 1.0 1 h c s s -3.5098 2.3035 -0.5033 -0.2723 0.8581 -0.4014
- 1.0 1 s c s c -0.8600 0.8600 0.8600 -6.9151 -2.3017 1.1372
- 1.0 1 s c s h -0.8600 1.2900 1.2900 2.3096 -1.2955 -0.1262
- 2.2 9 h c si c 0.0000 0.0000 0.3382 0.0000 0.0000 0.4272
- 2.2 9 h c si h 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1423
- 2.2 9 h c si si 0.0000 0.0000 0.1637 0.0000 0.0000 0.0462
- 1.0 1 nr c+ nr c 4.4676 3.8223 -1.9571 1.8816 1.1008 0.5286
- 1.0 1 nr c+ nr h* -1.9886 2.4637 -0.3427 1.9914 1.1009 0.0573
- 1.0 1 c c= c= c -4.3970 2.5810 0.0000
- 1.0 1 c c= c= h -5.4082 1.4731 0.0000 -1.5176 3.7112 0.0000
- 1.0 1 h c= c= h -1.8911 3.2540 0.0000
- 1.0 1 c c= c=1 c -4.3970 2.5810 0.0000 -4.3970 2.5810 0.0000
- 1.0 1 c c= c=1 h -5.4082 1.4731 0.0000 -1.5176 3.7112 0.0000
- 1.0 1 h c= c=1 c -1.5176 3.7112 0.0000 -5.4082 1.4731 0.0000
- 1.0 1 h c= c=1 h -1.8911 3.2540 0.0000 -1.8911 3.2540 0.0000
- 1.0 1 c c= c=2 c -4.3970 2.5810 0.0000 -4.3970 2.5810 0.0000
- 1.0 1 c c= c=2 h -5.4082 1.4731 0.0000 -1.5176 3.7112 0.0000
- 1.0 1 h c= c=2 c -1.5176 3.7112 0.0000 -5.4082 1.4731 0.0000
- 1.0 1 h c= c=2 h -1.8911 3.2540 0.0000 -1.8911 3.2540 0.0000
- 1.0 1 c c=1 c=1 h -5.4082 1.4731 0.0000 -1.5176 3.7112 0.0000
- 1.0 1 c c=1 c=2 h -5.4082 1.4731 0.0000 -1.5176 3.7112 0.0000
- 1.0 1 h c=1 c=2 c -1.5176 3.7112 0.0000 -5.4082 1.4731 0.0000
- 1.0 1 c c=2 c=2 h -5.4082 1.4731 0.0000 -1.5176 3.7112 0.0000
- 1.0 1 c c_0 o c 0.9701 -2.5169 1.7195 0.8831 -0.8203 0.2405
- 1.0 1 c c_0 o h* -1.5224 -1.2931 -0.1378 2.2044 0.2483 -1.9797
- 1.0 1 h c_0 o c 3.4954 -3.1904 0.4900 -0.2532 0.4695 0.8187
- 1.0 1 h c_0 o h* -0.8264 -1.1986 -1.0607 0.0916 0.8164 -1.3148
- 1.0 1 o_1 c_0 o c 5.9732 2.7261 1.9052 2.3573 1.0059 -0.0327
- 1.0 1 o_1 c_0 o h* -4.2614 -2.1352 -1.7658 -0.4555 0.2043 -1.0606
- 1.0 1 c c_1 n c 4.2133 2.9302 3.2903 5.9160 1.7856 0.4052
- 1.0 1 c c_1 n h* -2.2134 1.2909 0.9726 1.9306 0.2105 0.0557
- 1.0 1 h c_1 n c 0.1359 3.1321 0.2142 6.1827 -0.3528 -0.2149
- 1.0 1 h c_1 n c_1 -2.5789 2.4858 1.0054 1.6253 -1.2644 0.5926
- 1.0 1 h c_1 n h* -2.1825 2.0443 -0.1457 2.2206 0.5706 -0.0180
- 1.0 1 n c_1 n h* -2.6748 1.5760 0.0730 0.4592 -0.4613 0.3508
- 1.0 1 o_1 c_1 n c 4.4466 4.0317 1.7129 7.4427 2.1505 -0.2206
- 1.0 1 o_1 c_1 n c_1 -1.5747 2.3997 -0.2851 -0.3038 -0.0548 -0.3188
- 1.0 1 o_1 c_1 n h* -2.6238 0.3606 0.5474 2.3848 0.7030 0.1399
- 1.0 1 c cp cp cp 0.0000 -4.4683 0.0000 0.0000 3.8987 0.0000
- 1.0 1 c cp cp h 0.0000 -0.1242 0.0000 0.0000 3.4601 0.0000
- 1.3 1 c cp cp nh 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.0 1 cp cp cp cp 1.9767 1.0239 0.0000
- 1.0 1 cp cp cp h 0.0000 2.5014 0.0000 0.0000 2.7147 0.0000
- 1.0 1 cp cp cp nh -9.9278 -5.3449 0.0000 -7.0296 -6.3611 0.0000
- 1.0 1 cp cp cp nn 0.0000 9.0901 0.0000 0.0000 -6.0882 0.0000
- 1.0 1 cp cp cp np 0.0000 8.5235 0.0000 0.0000 6.9465 0.0000
- 1.0 1 cp cp cp o 0.0000 10.0155 0.0000 0.0000 1.7404 0.0000
- 1.0 1 cp cp cp op 0.0000 15.0720 0.0000 0.0000 22.8370 0.0000
- 2.2 9 cp cp cp si 0.0000 -5.5448 0.0000 0.0000 4.3281 0.0000
- 1.0 1 cp cp cp sp 0.0000 2.2824 0.0000 0.0000 4.7164 0.0000
- 1.0 1 h cp cp h 0.0000 2.4501 0.0000
- 1.0 1 h cp cp nh 0.0000 3.8936 0.0000 0.0000 2.6686 0.0000
- 1.0 1 h cp cp nn 0.0000 2.9813 0.0000 0.0000 0.2787 0.0000
- 1.0 1 h cp cp np 0.0000 2.6369 0.0000 0.0000 0.9126 0.0000
- 1.0 1 h cp cp o 0.0000 1.8729 0.0000 0.0000 2.5706 0.0000
- 1.0 1 h cp cp op 0.0000 3.1723 0.0000 0.0000 -1.6882 0.0000
- 2.2 9 h cp cp si 0.0000 4.5914 0.0000 0.0000 1.1079 0.0000
- 1.0 1 h cp cp sp 0.0000 3.2082 0.0000 0.0000 2.4807 0.0000
- 1.0 1 nh cp cp nh 0.0000 23.0437 0.0000
- 1.0 1 nh cp cp np 0.0000 12.8485 0.0000 0.0000 7.4493 0.0000
- 1.0 1 np cp cp np 0.0000 16.0967 0.0000
- 1.0 1 np cp cp op 0.0000 0.9449 0.0000 0.0000 12.6989 0.0000
- 1.0 1 np cp cp sp 0.0000 2.3897 0.0000 0.0000 4.2033 0.0000
- 1.0 1 cp cp nh cp 25.2371 4.8848 0.0000 1.0949 6.1583 0.0000
- 1.0 1 cp cp nh h* 0.0000 2.3151 0.0000 0.0000 1.0530 0.0000
- 1.0 1 cp cp nh np 0.0000 28.9149 0.0000 0.0000 7.0823 0.0000
- 1.0 1 h cp nh cp 0.0000 1.2580 0.0000 0.0000 0.8392 0.0000
- 1.0 1 h cp nh h* 0.0000 -0.4946 0.0000 0.0000 1.6589 0.0000
- 1.0 1 h cp nh np 0.0000 2.2090 0.0000 0.0000 -1.1106 0.0000
- 1.0 1 nh cp nh cp 0.0000 28.8815 0.0000 0.0000 28.8729 0.0000
- 1.0 1 nh cp nh h* 0.0000 1.2639 0.0000 0.0000 3.5635 0.0000
- 1.0 1 np cp nh cp 0.0000 23.4288 0.0000 0.0000 38.8606 0.0000
- 1.0 1 np cp nh h* 0.0000 -0.2659 0.0000 0.0000 0.1553 0.0000
- 1.0 1 cp cp nn h* 0.0000 1.2616 0.0000 0.0000 0.7744 0.0000
- 1.0 1 np cp nn h* 0.0000 -1.7963 0.0000 0.0000 1.5019 0.0000
- 1.3 1 c cp np cp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 1.0 1 cp cp np cp 0.0000 2.9321 0.0000 0.0000 4.1497 0.0000
- 1.0 1 cp cp np nh 0.0000 0.5148 0.0000 0.0000 12.1184 0.0000
- 1.0 1 cp cp np np 0.0000 11.9786 0.0000 0.0000 11.7559 0.0000
- 1.0 1 h cp np cp 0.0000 2.8755 0.0000 0.0000 -0.7484 0.0000
- 1.0 1 h cp np nh 0.0000 6.9505 0.0000 0.0000 -1.8868 0.0000
- 1.0 1 h cp np np 0.0000 3.8763 0.0000 0.0000 0.6485 0.0000
- 1.0 1 nh cp np cp 0.0000 6.1188 0.0000 0.0000 2.0666 0.0000
- 1.0 1 nn cp np cp 0.0000 5.6896 0.0000 0.0000 1.4949 0.0000
- 1.0 1 np cp np cp 0.0000 4.3346 0.0000 0.0000 5.6896 0.0000
- 1.0 1 op cp np cp 0.0000 11.8323 0.0000 0.0000 8.4649 0.0000
- 1.0 1 op cp np np 0.0000 7.3738 0.0000 0.0000 5.0348 0.0000
- 1.0 1 sp cp np cp 0.0000 22.0468 0.0000 0.0000 6.6427 0.0000
- 1.0 1 sp cp np np 0.0000 23.0599 0.0000 0.0000 3.3755 0.0000
- 1.0 1 cp cp o h* -5.1360 -1.0122 0.0000 4.6852 0.0230 -0.5980
- 1.0 1 cp cp op cp 0.0000 35.3158 0.0000 0.0000 38.1416 0.0000
- 1.0 1 h cp op cp 0.0000 -2.4175 0.0000 0.0000 4.2906 0.0000
- 1.0 1 np cp op cp 0.0000 45.0848 0.0000 0.0000 43.8973 0.0000
- 2.2 9 cp cp si h 0.0000 0.0000 -0.2779 0.0000 0.0000 -0.1932
- 1.0 1 cp cp sp cp 0.0000 49.2187 0.0000 0.0000 45.7531 0.0000
- 1.0 1 h cp sp cp 0.0000 1.9309 0.0000 0.0000 6.2778 0.0000
- 1.0 1 np cp sp cp 0.0000 69.7354 0.0000 0.0000 59.0299 0.0000
- 1.1 1 nr cr n= c 4.4676 3.8223 -1.9571 1.8816 1.1008 0.5286
- 1.1 1 nr cr n=1 c 4.4676 3.8223 -1.9571 1.8816 1.1008 0.5286
- 1.1 1 nr cr n=2 c 4.4676 3.8223 -1.9571 1.8816 1.1008 0.5286
- 1.1 1 n= cr nr h* -1.9886 2.4637 -0.3427 1.9914 1.1009 0.0573
- 1.1 1 n=1 cr nr h* -1.9886 2.4637 -0.3427 1.9914 1.1009 0.0573
- 1.1 1 n=2 cr nr h* -1.9886 2.4637 -0.3427 1.9914 1.1009 0.0573
- 1.0 1 cp nh np cp 0.0000 32.3549 0.0000 0.0000 27.2556 0.0000
- 1.0 1 h* nh np cp 0.0000 4.3989 0.0000 0.0000 0.5462 0.0000
- 1.0 1 cp np np cp 0.0000 8.9855 0.0000
- 1.0 1 c s s c -5.9573 3.1622 -1.3506
- 1.0 1 c s s h -2.6305 6.8180 -0.0319 -1.4706 3.8645 0.0227
- 1.0 1 h s s h -2.7059 3.6628 -0.2319
- 2.2 9 c si si h 0.0000 0.0000 0.0000 0.0000 0.0000 0.6090
- 2.2 9 h si si h 0.0000 0.0000 -0.2288
- 2.2 9 h si si si 0.0000 0.0000 0.6171 0.0000 0.0000 0.9809
-
-
-#angle-angle-torsion_1 cff91
-
-> E = K * (Theta - Theta0) * (Theta' - Theta0') * (Phi - Phi1(0))
-
-!Ver Ref I J K L K(Ang,Ang,Tor)
-!--- --- ----- ----- ----- ----- --------------
- 3.0 10 oah az oah hoa 5.5622
- 3.0 10 oas az oah hoa 1.2333
- 3.0 10 ob az oah hoa 4.4779
- 3.0 10 oah az oas sz 26.9482
- 3.0 10 oas az oas sz 47.7261
- 3.0 10 ob az oas sz 5.7883
- 3.0 10 oah az ob hb 1.8526
- 3.0 10 oah az ob sz -43.6531
- 3.0 10 oas az ob hb -5.6200
- 3.0 10 oas az ob sz -14.4662
- 1.0 1 c c c c -22.0450
- 1.0 1 c c c c- -34.6290
- 1.0 1 c c c c= -27.9127
- 1.0 1 c c c c=1 -27.9127
- 1.0 1 c c c c=2 -27.9127
- 1.0 1 c c c c_0 -20.3304
- 1.0 1 c c c c_1 -0.3801
- 1.0 1 c c c h -16.1640
- 1.0 1 c c c n -1.0631
- 1.0 1 c c c n+ -41.0718
- 1.1 1 c c c n= 0.0000
- 1.1 1 c c c n=1 0.0000
- 1.1 1 c c c n=2 0.0000
- 1.0 1 c c c na -27.3953
- 1.0 1 c c c o -29.0420
- 1.0 1 c c c s -26.7100
- 1.3 1 c- c c c_1 0.0000
- 1.3 1 c- c c cp 0.0000
- 1.0 1 c- c c h -15.6070
- 1.3 1 c- c c n 0.0000
- 1.0 1 c= c c c= -9.6558
- 1.0 1 c= c c c=1 -9.6558
- 1.0 1 c= c c c=2 -9.6558
- 1.0 1 c= c c h -18.3717
- 1.0 1 c=1 c c c=1 -9.6558
- 1.0 1 c=1 c c c=2 -9.6558
- 1.0 1 c=1 c c h -18.3717
- 1.0 1 c=2 c c c=2 -9.6558
- 1.0 1 c=2 c c h -18.3717
- 1.0 1 c_0 c c c_0 -4.2783
- 1.3 1 c_0 c c c_1 0.0000
- 1.0 1 c_0 c c h -14.3155
- 1.3 1 c_0 c c n 0.0000
- 1.0 1 c_0 c c o -32.4436
- 1.0 1 c_1 c c c_1 0.1398
- 1.3 1 c_1 c c cp 0.0000
- 1.0 1 c_1 c c h -5.3624
- 1.0 1 c_1 c c n 0.3510
- 1.3 1 c_1 c c o 0.0000
- 1.3 1 c_1 c c s 0.0000
- 1.3 1 cp c c h 0.0000
- 1.3 1 cp c c n 0.0000
- 1.0 1 h c c h -12.5640
- 1.0 1 h c c n -12.7974
- 1.0 1 h c c n+ -18.9263
- 1.1 1 h c c n= -27.5064
- 1.1 1 h c c n=1 -27.5064
- 1.1 1 h c c n=2 -27.5064
- 1.0 1 h c c na -15.7572
- 1.0 1 h c c nr -27.5064
- 1.0 1 h c c o -20.2006
- 1.0 1 h c c s -13.1026
- 1.3 1 n c c o 0.0000
- 1.3 1 n c c s 0.0000
- 1.0 1 na c c na -11.2307
- 1.0 1 o c c o -14.0484
- 1.0 1 s c c s -13.9674
- 1.0 1 c c c- o- -28.7420
- 1.0 1 h c c- o- -19.4570
- 1.3 1 n c c- o- 0.0000
- 1.0 1 c c c= c -2.1072
- 1.0 1 c c c= c= -20.3707
- 1.0 1 c c c= c=1 -20.3707
- 1.0 1 c c c= c=2 -20.3707
- 1.0 1 c c c= h -16.8993
- 1.0 1 c= c c= c= -20.1370
- 1.0 1 c= c c= c=1 -20.1370
- 1.0 1 c= c c= c=2 -20.1370
- 1.0 1 c= c c= h -8.3551
- 1.0 1 c=1 c c= c= -20.1370
- 1.0 1 c=1 c c= c=1 -20.1370
- 1.0 1 c=1 c c= c=2 -20.1370
- 1.0 1 c=1 c c= h -8.3551
- 1.0 1 c=2 c c= c= -20.1370
- 1.0 1 c=2 c c= c=1 -20.1370
- 1.0 1 c=2 c c= c=2 -20.1370
- 1.0 1 c=2 c c= h -8.3551
- 1.0 1 h c c= c -12.8653
- 1.0 1 h c c= c= -13.6826
- 1.0 1 h c c= c=1 -13.6826
- 1.0 1 h c c= c=2 -13.6826
- 1.0 1 h c c= h -10.9512
- 1.0 1 c c c=1 c -2.1072
- 1.0 1 c c c=1 c= -20.3707
- 1.0 1 c c c=1 c=1 -20.3707
- 1.0 1 c c c=1 c=2 -20.3707
- 1.0 1 c c c=1 h -16.8993
- 1.0 1 c= c c=1 c= -20.1370
- 1.0 1 c= c c=1 c=1 -20.1370
- 1.0 1 c= c c=1 c=2 -20.1370
- 1.0 1 c= c c=1 h -8.3551
- 1.0 1 c=1 c c=1 c= -20.1370
- 1.0 1 c=1 c c=1 c=1 -20.1370
- 1.0 1 c=1 c c=1 c=2 -20.1370
- 1.0 1 c=1 c c=1 h -8.3551
- 1.0 1 c=2 c c=1 c= -20.1370
- 1.0 1 c=2 c c=1 c=1 -20.1370
- 1.0 1 c=2 c c=1 c=2 -20.1370
- 1.0 1 c=2 c c=1 h -8.3551
- 1.0 1 h c c=1 c -12.8653
- 1.0 1 h c c=1 c= -13.6826
- 1.0 1 h c c=1 c=1 -13.6826
- 1.0 1 h c c=1 c=2 -13.6826
- 1.0 1 h c c=1 h -10.9512
- 1.0 1 c c c=2 c -2.1072
- 1.0 1 c c c=2 c= -20.3707
- 1.0 1 c c c=2 c=1 -20.3707
- 1.0 1 c c c=2 c=2 -20.3707
- 1.0 1 c c c=2 h -16.8993
- 1.0 1 c= c c=2 c= -20.1370
- 1.0 1 c= c c=2 c=1 -20.1370
- 1.0 1 c= c c=2 c=2 -20.1370
- 1.0 1 c= c c=2 h -8.3551
- 1.0 1 c=1 c c=2 c= -20.1370
- 1.0 1 c=1 c c=2 c=1 -20.1370
- 1.0 1 c=1 c c=2 c=2 -20.1370
- 1.0 1 c=1 c c=2 h -8.3551
- 1.0 1 c=2 c c=2 c= -20.1370
- 1.0 1 c=2 c c=2 c=1 -20.1370
- 1.0 1 c=2 c c=2 c=2 -20.1370
- 1.0 1 c=2 c c=2 h -8.3551
- 1.0 1 h c c=2 c -12.8653
- 1.0 1 h c c=2 c= -13.6826
- 1.0 1 h c c=2 c=1 -13.6826
- 1.0 1 h c c=2 c=2 -13.6826
- 1.0 1 h c c=2 h -10.9512
- 1.0 1 c c c_0 c -10.3309
- 1.0 1 c c c_0 h -9.8926
- 1.0 1 c c c_0 o -0.8819
- 1.0 1 c c c_0 o_1 -24.7000
- 1.0 1 h c c_0 c -12.8684
- 1.0 1 h c c_0 h -9.3256
- 1.0 1 h c c_0 o -13.9734
- 1.0 1 h c c_0 o_1 -23.1923
- 1.0 1 o c c_0 h -2.0131
- 1.0 1 o c c_0 o_1 -23.6140
- 1.0 1 c c c_1 n -5.4514
- 1.0 1 c c c_1 o_1 -8.0190
- 1.0 1 h c c_1 n -12.2417
- 1.0 1 h c c_1 o_1 -15.3496
- 1.0 1 n c c_1 n -1.7888
- 1.0 1 n c c_1 o_1 -6.5339
- 1.3 1 n+ c c_1 n 0.0000
- 1.3 1 n+ c c_1 o_1 0.0000
- 1.3 1 c c cp cp 0.0000
- 1.3 1 c c cp np 0.0000
- 1.0 1 h c cp cp -5.8888
- 1.3 1 h c cp np 0.0000
- 1.0 1 c c n c -1.7549
- 1.0 1 c c n c_1 -7.4314
- 1.0 1 c c n h* -4.6337
- 1.3 1 c- c n c_1 0.0000
- 1.3 1 c- c n h* 0.0000
- 1.0 1 c_1 c n c 0.1586
- 1.0 1 c_1 c n c_1 -9.2222
- 1.0 1 c_1 c n h* -0.9915
- 1.0 1 h c n c -12.2367
- 1.0 1 h c n c_1 -8.1335
- 1.0 1 h c n h* -6.6590
- 1.0 1 c c n+ c -18.1594
- 1.0 1 c c n+ h+ -15.9511
- 1.3 1 c_0 c n+ h+ 0.0000
- 1.3 1 c_1 c n+ h+ 0.0000
- 1.0 1 h c n+ c -14.0443
- 1.0 1 h c n+ h+ -9.0674
- 1.1 1 c c n= cr -28.6245
- 1.1 1 h c n= cr -8.0135
- 1.1 1 c c n=1 cr -28.6245
- 1.1 1 h c n=1 cr -8.0135
- 1.1 1 c c n=2 cr -28.6245
- 1.1 1 h c n=2 cr -8.0135
- 1.0 1 c c na c -24.3818
- 1.0 1 c c na h* -7.5499
- 1.0 1 h c na c -12.5567
- 1.0 1 h c na h* -10.4258
- 1.0 1 c c nr c+ -28.6245
- 1.0 1 c c nr h* -8.8981
- 1.0 1 h c nr c+ -8.0135
- 1.0 1 h c nr h* -9.6278
- 1.0 1 c c o c -19.0059
- 1.0 1 c c o c_0 -15.7082
- 1.0 1 c c o h* -12.1038
- 1.0 1 c_0 c o c_0 -4.2319
- 1.0 1 h c o c -16.4438
- 1.0 1 h c o c_0 -13.1500
- 1.0 1 h c o h* -10.5093
- 1.0 1 c c s c -32.8949
- 1.0 1 c c s h -28.1728
- 1.0 1 c c s s -24.3566
- 1.0 1 h c s c -26.4900
- 1.0 1 h c s h -18.6334
- 1.0 1 h c s s -19.9315
- 1.0 1 s c s c -16.2487
- 1.0 1 s c s h -7.5707
- 2.2 9 h c si c -17.5802
- 2.2 9 h c si h -12.9341
- 2.2 9 h c si si -13.3679
- 1.0 1 nr c+ nr c -14.5350
- 1.0 1 nr c+ nr h* -4.4896
- 1.0 1 c c= c= c -5.5205
- 1.0 1 c c= c= h -7.6912
- 1.0 1 h c= c= h -7.0058
- 1.0 1 c c= c=1 c -5.5205
- 1.0 1 c c= c=1 h -7.6912
- 1.0 1 h c= c=1 c -7.6912
- 1.0 1 h c= c=1 h -7.0058
- 1.0 1 c c= c=2 c -5.5205
- 1.0 1 c c= c=2 h -7.6912
- 1.0 1 h c= c=2 c -7.6912
- 1.0 1 h c= c=2 h -7.0058
- 1.0 1 c c=1 c=1 h -7.6912
- 1.0 1 c c=1 c=2 h -7.6912
- 1.0 1 h c=1 c=2 c -7.6912
- 1.0 1 c c=2 c=2 h -7.6912
- 1.0 1 c c_0 o c -12.2070
- 1.0 1 c c_0 o h* -10.5663
- 1.0 1 h c_0 o c -9.5860
- 1.0 1 h c_0 o h* -6.2388
- 1.0 1 o_1 c_0 o c -32.9368
- 1.0 1 o_1 c_0 o h* -16.1882
- 1.0 1 c c_1 n c -6.5335
- 1.0 1 c c_1 n h* -1.3234
- 1.0 1 h c_1 n c -5.5930
- 1.0 1 h c_1 n c_1 -0.7515
- 1.0 1 h c_1 n h* -5.3514
- 1.0 1 n c_1 n h* -1.5159
- 1.0 1 o_1 c_1 n c -15.5547
- 1.0 1 o_1 c_1 n c_1 -3.3556
- 1.0 1 o_1 c_1 n h* -7.3186
- 1.0 1 c cp cp cp -14.4097
- 1.0 1 c cp cp h 4.4444
- 1.3 1 c cp cp nh 0.0000
- 1.0 1 cp cp cp cp 0.0000
- 1.0 1 cp cp cp h -4.8141
- 1.0 1 cp cp cp nh 0.0000
- 1.0 1 cp cp cp nn 0.0000
- 1.0 1 cp cp cp np 0.0000
- 1.0 1 cp cp cp o -21.0247
- 1.0 1 cp cp cp op 0.0000
- 2.2 9 cp cp cp si 0.0000
- 1.0 1 cp cp cp sp 0.0000
- 1.0 1 h cp cp h 0.3598
- 1.0 1 h cp cp nh -1.3637
- 1.0 1 h cp cp nn 0.0000
- 1.0 1 h cp cp np -7.3709
- 1.0 1 h cp cp o 4.2296
- 1.0 1 h cp cp op -6.0317
- 2.2 9 h cp cp si 0.0000
- 1.0 1 h cp cp sp -8.2210
- 1.0 1 nh cp cp nh 0.0000
- 1.0 1 nh cp cp np 0.0000
- 1.0 1 np cp cp np 0.0000
- 1.0 1 np cp cp op 0.0000
- 1.0 1 np cp cp sp 0.0000
- 1.0 1 cp cp nh cp 0.0000
- 1.0 1 cp cp nh h* 0.1778
- 1.0 1 cp cp nh np 0.0000
- 1.0 1 h cp nh cp -2.3617
- 1.0 1 h cp nh h* -1.9416
- 1.0 1 h cp nh np 9.7176
- 1.0 1 nh cp nh cp 0.0000
- 1.0 1 nh cp nh h* -0.3671
- 1.0 1 np cp nh cp 0.0000
- 1.0 1 np cp nh h* -5.3541
- 1.0 1 cp cp nn h* -7.1755
- 1.0 1 np cp nn h* -8.0600
- 1.3 1 c cp np cp 0.0000
- 1.0 1 cp cp np cp 0.0000
- 1.0 1 cp cp np nh 0.0000
- 1.0 1 cp cp np np 0.0000
- 1.0 1 h cp np cp -8.7021
- 1.0 1 h cp np nh -8.1940
- 1.0 1 h cp np np -8.7693
- 1.0 1 nh cp np cp 0.0000
- 1.0 1 nn cp np cp 0.0000
- 1.0 1 np cp np cp 0.0000
- 1.0 1 op cp np cp 0.0000
- 1.0 1 op cp np np 0.0000
- 1.0 1 sp cp np cp 0.0000
- 1.0 1 sp cp np np 0.0000
- 1.0 1 cp cp o h* -4.6072
- 1.0 1 cp cp op cp 0.0000
- 1.0 1 h cp op cp -13.3085
- 1.0 1 np cp op cp 0.0000
- 2.2 9 cp cp si h 0.0000
- 1.0 1 cp cp sp cp 0.0000
- 1.0 1 h cp sp cp -12.4136
- 1.0 1 np cp sp cp 0.0000
- 1.1 1 nr cr n= c -14.5350
- 1.1 1 nr cr n=1 c -14.5350
- 1.1 1 nr cr n=2 c -14.5350
- 1.1 1 n= cr nr h* -4.4896
- 1.1 1 n=1 cr nr h* -4.4896
- 1.1 1 n=2 cr nr h* -4.4896
- 1.0 1 cp nh np cp 0.0000
- 1.0 1 h* nh np cp 5.3945
- 1.0 1 cp np np cp 0.0000
- 3.0 10 az oas sz oas 47.7261
- 3.0 10 az oas sz osh 3.0141
- 3.0 10 az oas sz oss 40.5387
- 3.0 10 az ob sz osh 32.7202
- 3.0 10 az ob sz oss -12.9867
- 3.0 10 hb ob sz osh -29.1724
- 3.0 10 hb ob sz oss 0.0000
- 3.0 10 hos osh sz oas 0.0000
- 3.0 10 hos osh sz ob -8.3930
- 3.0 10 hos osh sz osh 5.0402
- 3.0 10 hos osh sz oss 0.0000
- 3.0 10 sz oss sz oas -13.1383
- 3.0 10 sz oss sz ob 15.9000
- 3.0 10 sz oss sz osh 4.3761
- 3.0 10 sz oss sz oss 5.7889
- 1.0 1 c s s c -16.7205
- 1.0 1 c s s h -28.2282
- 1.0 1 h s s h -20.9653
- 2.2 9 c si si h -16.9141
- 2.2 9 h si si h -10.8232
- 2.2 9 h si si si -12.2861
-
-
-#torsion-torsion_1 cff91
-
-> E = F * cos(phi) * cos(phi') }
-
-!Ver Ref I J K L M K(Phi,Phi')
-!--- --- ----- ----- ----- ----- ----- -----------
-
-#reference 1
-@Author Biosym Technologies inc
-@Date 25-December-91
-cff91 forcefield created
-December 1991
-
-#reference 2
-@Author Shenghua Shi
-@Date 17-August-91
-automatic parameter assignment included
-September 1992
-
-#reference 3
-@Author Shenghua Shi
-@Date 17-August-91
-for conjugated systems
-September 1992
-
-#reference 4
-@Author Huai Sun
-@Date 20-August-91
-added atom types and parameters for polyurea, urethane, siloxane and carbonate
-
-#reference 5
-@Author Huai Sun
-@Date 20-August-92
-polycarbonate parameters
-
-#reference 6
-@Author Huai Sun
-@Date 26-July-93
-added atom types and parameters for aromatic esters - c_1, o_1, o_2, ho2.
-
-#reference 7
-@Author Huai Sun
-@Date 26-September-93
-refined parameters for urethanes
-
-#reference 8
-@Author Huai Sun
-@Date 26-October-93
-estimated parameters based on literature survey and ab initio calculations.
-
-#reference 9
-@Author Huai Sun
-@Date 1-November-94
-added parameters for silanes.
-
-#reference 10
-@Author Joerg-R. Hill
-@Date 2-December-92
-parameters for zeolites
-
-#reference 11
-@Author Behnam Vessal
-@Date 9-June-95
-parameters for metals were added
-
-#reference 12
-@Author Huai Sun
-@Date 12-October-95
-added 2-pyridinol; added polyphosphazene
-
-#end
diff --git a/tools/msi2lmp/biosym_frc_files/pcff.rlb b/tools/msi2lmp/biosym_frc_files/pcff.rlb
deleted file mode 100644
index 1215910cc182e092530a6df703bd7aaa4a2f8ba8..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/biosym_frc_files/pcff.rlb
+++ /dev/null
@@ -1,2 +0,0 @@
-VERSION
-elib
diff --git a/tools/msi2lmp/biosym_frc_files/pcff_templates.dat b/tools/msi2lmp/biosym_frc_files/pcff_templates.dat
deleted file mode 100644
index d69f110cc3edc0b9f8bfdd2279942fa623f824eb..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/biosym_frc_files/pcff_templates.dat
+++ /dev/null
@@ -1,1927 +0,0 @@
-! mcff_templates
-! Template file of potential type assignment templates for the mcff
-! forcefield (March-1995)
-!
-
-type: ?
- ! anything
- template: (>*)
-end_type
-
-type: lp
- !lone pair
- template: (>L (-*))
-end_type
-
-type:c
- ! generic SP3 carbon
- template: (>C)
- atom_test:1
- hybridization:SP3
- end_test
-end_type
-
-type: c3
- ! sp3 carbon with 3 h's 1 heavy
- template: (>C(-H)(-H)(-H)(-*))
- atom_test:5
- disallowed_elements:H
- end_test
-end_type
-
-type:c2
- ! sp3 carbon with 2 H's, 2 Heavy's
- template:(>C(-H)(-H)(-*)(-*))
- atom_test:4
- disallowed_elements:H
- end_test
- atom_test:5
- disallowed_elements:H
- end_test
-end_type
-
-type:co
- ! sp3 carbon in acetals
- template:(>C(-O)(-O)(-*)(-*))
-end_type
-
-type:coh
- ! sp3 carbon in acetals with hydrogen
- template:(>C(-O)(-O)(-H)(-*))
-end_type
-
-type: c1
- ! sp3 carbon with 1 H 3 heavies
- template: (>C(-H)(-*)(-*)(-*))
- atom_test:3
- disallowed_elements:H
- end_test
- atom_test:4
- disallowed_elements:H
- end_test
- atom_test:5
- disallowed_elements:H
- end_test
-end_type
-
-type: c3m
- ! sp3 carbon in 3-membered ring
- template: (>C)
- atom_test:1
- hybridization:SP3
- ring:PLANAR(3)
- aromaticity:NON_AROMATIC
- end_test
-end_type
-
-type: c4m
- ! sp3 carbon in 4-membered ring
- template: (>C)
- atom_test:1
- hybridization:SP3
- ring:NON_PLANAR(4)
- aromaticity:NON_AROMATIC
- end_test
-end_type
-
-type: c4m
- ! sp3 carbon in 4-membered ring
- template: (>C)
- atom_test:1
- hybridization:SP3
- ring:PLANAR(4)
- aromaticity:NON_AROMATIC
- end_test
-end_type
-
-type: c3h
- ! sp3 carbon in 3-membered ring with hydrogens
- template: (>C(-H))
- atom_test:1
- hybridization:SP3
- ring:PLANAR(3)
- aromaticity:NON_AROMATIC
- end_test
-end_type
-
-type: c4h
- ! sp3 carbon in 4-membered ring with hydrogens
- template: (>C(-H))
- atom_test:1
- hybridization:SP3
- ring:NON_PLANAR(4)
- aromaticity:NON_AROMATIC
- end_test
-end_type
-
-type: c4h
- ! sp3 carbon in 4-membered ring
- template: (>C(-H))
- atom_test:1
- hybridization:SP3
- ring:PLANAR(4)
- aromaticity:NON_AROMATIC
- end_test
-end_type
-
-type:c_a
- !general amino acid alpha carbon (sp3)
- template: (>C(-N(-*))(-C[~O])(~*)(~*))
-end_type
-
-type: cg
- ! sp3 alpha carbon in glycine
- template: (>C(-H)(-H)(-C[~O])(-N(-H)))
-end_type
-
-type: c=2
- ! non aromatic doubly bonded carbon
- template: (>C(=*))
- atom_test:1
- aromaticity:NON_AROMATIC
- end_test
-end_type
-
-type: c=
- ! non aromatic end doubly bonded carbon
- template: (>C(=*)(-*)(-N(-*)(-*)))
- atom_test:1
- aromaticity:NON_AROMATIC
- end_test
- atom_test:2
- disallowed_elements:O,S
- end_test
- atom_test:3
- disallowed_elements:N,C
- end_test
-end_type
-
-type: c=
- ! non aromatic end doubly bonded carbon
- template: (>C(=*)(-N(-*)(-*))(-N(-*)(-*)))
- atom_test:1
- aromaticity:NON_AROMATIC
- end_test
- atom_test:2
- disallowed_elements:O,S
- end_test
-end_type
-
-type: c=
- ! non aromatic end doubly bonded carbon
- template: (>C(=*)(-N(-*)(-*))(-C(-*)(-*)(-*)))
- atom_test:1
- aromaticity:NON_AROMATIC
- end_test
- atom_test:2
- disallowed_elements:O,S
- end_test
-end_type
-
-type: c=
- ! non aromatic end doubly bonded carbon
- template: (>C(=*)(-*)(-*))
- atom_test:1
- aromaticity:NON_AROMATIC
- end_test
- atom_test:2
- disallowed_elements:O,S
- end_test
- atom_test:3
- disallowed_elements:N,C
- end_test
- atom_test:4
- disallowed_elements:N,C
- end_test
-end_type
-
-type: c=
- ! non aromatic end doubly bonded carbon
- template: (>C(=*)(-*)(-C))
- atom_test:1
- aromaticity:NON_AROMATIC
- end_test
- atom_test:2
- disallowed_elements:O,S
- end_test
- atom_test:3
- disallowed_elements:N,C
- end_test
- atom_test:4
- hybridization:SP3
- end_test
-end_type
-
-type: c=
- ! non aromatic end doubly bonded carbon
- template: (>C(=*)(-C)(-C))
- atom_test:1
- aromaticity:NON_AROMATIC
- end_test
- atom_test:2
- disallowed_elements:O,S
- end_test
- atom_test:3
- hybridization:SP3
- end_test
- atom_test:4
- hybridization:SP3
- end_test
-end_type
-
-type: c=1
- ! non aromatic, next to end doubly bonded carbon
- template: (>C(=C(-*)(-N(-*)(-*)))(-*))
- atom_test:1
- aromaticity:NON_AROMATIC
- end_test
- atom_test:3
- disallowed_elements:N,C
- end_test
-end_type
-
-type: c=1
- ! non aromatic, next to end doubly bonded carbon
- template:(>C(=C(-N(-*)(-*))(-N(-*)(-*)))(-*))
- atom_test:1
- aromaticity:NON_AROMATIC
- end_test
-end_type
-
-type: c=1
- ! non aromatic, next to end doubly bonded carbon
- template:(>C(=C(-N(-*)(-*))(-C(-*)(-*)(-*)))(-*))
- atom_test:1
- aromaticity:NON_AROMATIC
- end_test
-end_type
-
-type: c=1
- ! non aromatic, next to end doubly bonded carbon
- template:(>C(=C(-*)(-*))(-*))
- atom_test:1
- aromaticity:NON_AROMATIC
- end_test
- atom_test:3
- disallowed_elements:N,C
- end_test
- atom_test:4
- disallowed_elements:N,C
- end_test
-end_type
-
-type: c=1
- ! non aromatic, next to end doubly bonded carbon
- template:(>C(=C(-C)(-*))(-*))
- atom_test:1
- aromaticity:NON_AROMATIC
- end_test
- atom_test:3
- hybridization:SP3
- end_test
- atom_test:4
- disallowed_elements:N,C
- end_test
-end_type
-
-type: c=1
- ! non aromatic, next to end doubly bonded carbon
- template:(>C(=C(-C)(-C))(-*))
- atom_test:1
- aromaticity:NON_AROMATIC
- end_test
- atom_test:3
- hybridization:SP3
- end_test
- atom_test:4
- hybridization:SP3
- end_test
-end_type
-
-
-type: c=1
- ! non aromatic carbon doubly bonded to an end nitrogen
- template: (>C[=N(-N(-*)(-*))](-*))
- atom_test:1
- aromaticity:NON_AROMATIC
- end_test
-end_type
-
-type: c=1
- ! non aromatic carbon doubly bonded to an end nitrogen
- template: (>C[=N(-C(-*)(-*)(-*))](-*))
- atom_test:1
- aromaticity:NON_AROMATIC
- end_test
-end_type
-
-type: c=1
- ! non aromatic carbon doubly bonded to an end nitrogen
- template: (>C[=N(-*)](-*))
- atom_test:1
- aromaticity:NON_AROMATIC
- end_test
- atom_test:3
- disallowed_elements:N,C
- end_test
-end_type
-
-type: c=1
- ! non aromatic carbon doubly bonded to an end nitrogen
- template: (>C(=N(-N(-*)(-*))(-N(-*)(-*)))(-*))
- atom_test:1
- aromaticity:NON_AROMATIC
- end_test
-end_type
-
-type: c=1
- ! non aromatic carbon doubly bonded to an end nitrogen
- template: (>C(=N(-C(-*)(-*)(-*))(-C(-*)(-*)(-*)))(-*))
- atom_test:1
- aromaticity:NON_AROMATIC
- end_test
-end_type
-
-type: c=1
- ! non aromatic carbon doubly bonded to an end nitrogen
- template: (>C(=N(-C(-*)(-*)(-*))(-N(-*)(-*)))(-*))
- atom_test:1
- aromaticity:NON_AROMATIC
- end_test
-end_type
-
-type: c=1
- ! non aromatic carbon doubly bonded to an end nitrogen
- template: (>C(=N(-*)(-*))(-*))
- atom_test:1
- aromaticity:NON_AROMATIC
- end_test
- atom_test:3
- disallowed_elements:N,C
- end_test
- atom_test:4
- disallowed_elements:N,C
- end_test
-end_type
-
-type: c=1
- ! non aromatic carbon doubly bonded to an end nitrogen
- template: (>C(=N(-*)(-N(-*)(-*)))(-*))
- atom_test:1
- aromaticity:NON_AROMATIC
- end_test
- atom_test:3
- disallowed_elements:N,C
- end_test
-end_type
-
-type: c=1
- ! non aromatic carbon doubly bonded to an end nitrogen
- template: (>C(=N(-*)(-C(-*)(-*)(-*)))(-*))
- atom_test:1
- aromaticity:NON_AROMATIC
- end_test
- atom_test:3
- disallowed_elements:N,C
- end_test
-end_type
-
-type:cp
- ! SP2 aromatic carbon with partial double bond
- template:(>C)
- atom_test:1
- hybridization: SP2
- aromaticity:AROMATIC
- end_test
-end_type
-
-type:cp
- ! This is used for aromatic carbons that fail the aromaticity test because
- ! the current ring checker is to lame to figure on a ring with more than
- ! seven or eight sides. The NON_AROMATIC test is to eliminate the conflict
- ! with the above 'cp' definition. This can be removed when the ring checker
- ! is made more robust.
- template: [>C(-*)(:*)(:*)]
- atom_test:1
- hybridization:SP2
- aromaticity:NON_AROMATIC
- end_test
-end_type
-
-type: c5
- ! Sp2 aromatic carbon in 5-membered ring
- template:(>C)
- atom_test:1
- hybridization:SP2
- aromaticity:AROMATIC
- ring:PLANAR(5)
- end_test
-end_type
-
-
-type:ci
- ! sp2 aromatic carbon in charged imidazole ring (His+)
- template: (>C(:N(-H)(:C))(:N(-H)(:C)))
- atom_test:1
- hybridization:SP2
- aromaticity:AROMATIC
- ring:PLANAR(5)
- end_test
- atom_test:2
- hybridization:SP2
- aromaticity:AROMATIC
- ring:PLANAR(5)
- end_test
- atom_test:4
- hybridization: SP2
- aromaticity:AROMATIC
- ring:PLANAR(5)
- end_test
- atom_test:5
- hybridization:SP2
- aromaticity:AROMATIC
- ring:PLANAR(5)
- end_test
- atom_test:6
- hybridization: SP2
- aromaticity:AROMATIC
- ring:PLANAR(5)
- end_test
-
- atom_test:7
- hybridization: SP2
- aromaticity:AROMATIC
- ring:PLANAR(5)
- end_test
-end_type
-
-type: ci
- ! Carbon in charged imidazole ring
- template:(>C(=N(-C(=C(-N)))(-H)))
- atom_test:1
- ring:PLANAR(5)
- end_test
- atom_test:2
- ring:PLANAR(5)
- end_test
- atom_test:3
- ring:PLANAR(5)
- end_test
- atom_test:4
- ring:PLANAR(5)
- end_test
- atom_test:5
- ring:PLANAR(5)
- end_test
-end_type
-
-type: ci
- ! Carbon in charged imidazole ring
- template:(>C(-N(-C(=N(-H)(-C)))))
- atom_test:1
- ring:PLANAR(5)
- end_test
- atom_test:2
- ring:PLANAR(5)
- end_test
- atom_test:3
- ring:PLANAR(5)
- end_test
- atom_test:4
- ring:PLANAR(5)
- end_test
- atom_test:6
- ring:PLANAR(5)
- end_test
-end_type
-
-type: ci
- ! Carbon in charged imidazole ring
- template:(>C(=C(-N(-C(=N(-C)(-H))))))
- atom_test:1
- ring:PLANAR(5)
- end_test
- atom_test:2
- ring:PLANAR(5)
- end_test
- atom_test:3
- ring:PLANAR(5)
- end_test
- atom_test:4
- ring:PLANAR(5)
- end_test
- atom_test:5
- ring:PLANAR(5)
- end_test
- atom_test:6
- ring:PLANAR(5)
- end_test
-end_type
-
-
-
-
-type: cs
- ! SP2 aromatic carbon in 5 membered ring next to S
- template:(>C(~S))
- atom_test:1
- hybridization:SP2
- aromaticity:AROMATIC
- ring:PLANAR(5)
- end_test
- atom_test:2
- hybridization:SP2
- aromaticity:AROMATIC
- ring:PLANAR(5)
- end_test
-end_type
-
-type: cr
- ! c in neutral arginine
- template: (>C (=N(-*)) (-N(-H)(-H)) (-N(-H)(-H)) )
-end_type
-
-type: c+
- ! c in guanidinium group
- template: (>C (=N(-*)(-*)) (-N(-H)(-H)) (-N(-H)(-H)) )
-end_type
-
-type: c+
- ! c in guanidinium group
- template: (>C (:N(-*)(-*)) (:N(-H)(-H)) (:N(-H)(-H)) )
-end_type
-
-type: c-
- ! c in charged carboxylate
- template: [>C[:O][:O](-*)]
-end_type
-
-type: c-
- ! c in charged carboxylate
- ! How do we indicate that the second O has nothing bonded to it ?
- ! what makes it not match COOH ?
- template: [>C[=O][-O](-*)]
-end_type
-
-type: ct
- ! sp carbon involved in a triple bond
- template: (>C(#*))
-end_type
-
-type: na
- ! sp3 nitrogen in amines
- template: (>N (-*)(-*)(-*))
- atom_test:1
- hybridization:SP3
- end_test
-end_type
-
-
-type: n+
- ! sp3 nitrogen in protonated amines
- template: (>N(-H)(-*)(-*)(-*))
- atom_test:1
- hybridization:SP3
- end_test
-end_type
-
-type: n4
- ! sp3 nitrogen with 4 substituents
- template: (>N(-*)(-*)(-*)(-*))
- atom_test:1
- hybridization:SP3
- end_test
- atom_test:2
- disallowed_elements:H
- end_test
- atom_test:3
- disallowed_elements:H
- end_test
- atom_test:4
- disallowed_elements:H
- end_test
- atom_test:5
- disallowed_elements:H
- end_test
-end_type
-
-type: nb
- ! sp2 nitrogen in aromatic amines
- template: (>N(~C)(-*)(-*))
- atom_test: 1
- hybridization: SP2
- Aromaticity:NON_AROMATIC
- end_test
- atom_test: 2
- hybridization: SP2
- Aromaticity: AROMATIC
- end_test
-end_type
-
-type: nb
- ! sp2 nitrogen in aromatic amines
- template: (>N(~C(:*)(:*))(-*)(-*))
- atom_test: 1
- hybridization: SP2
- Aromaticity:NON_AROMATIC
- end_test
- atom_test:2
- hybridization: SP2
- Aromaticity:NON_AROMATIC
- end_test
-end_type
-
-type: n
- ! generic sp2 nitrogen (in amids))
- template: (>N(-*))
- atom_test: 1
- hybridization: SP2
- aromaticity: NON_AROMATIC
- end_test
-end_type
-
-type: n3m
- ! sp3 nitrogen in 3- membered ring
- template: (>N(-*)(-*)(-*))
- atom_test: 1
- hybridization: SP3
- aromaticity: NON_AROMATIC
- ring:PLANAR(3)
- end_test
-end_type
-
-type: n4m
- ! sp3 nitrogen in 4- membered ring
- template: (>N(-*)(-*)(-*))
- atom_test: 1
- hybridization: SP3
- aromaticity: NON_AROMATIC
- ring:PLANAR(4)
- end_test
-end_type
-
-type: n4m
- ! sp3 nitrogen in 4- membered ring
- template: (>N(-*)(-*)(-*))
- atom_test: 1
- hybridization: SP3
- aromaticity: NON_AROMATIC
- ring:NON_PLANAR(4)
- end_test
-end_type
-
-type: n3n
- ! sp2 nitrogen in 3- membered ring
- template: (>N(~*)(-*)(-*))
- atom_test: 1
- hybridization: SP2
- aromaticity: NON_AROMATIC
- ring:PLANAR(3)
- end_test
-end_type
-
-type: n4n
- ! sp2 nitrogen in 3- membered ring
- template: (>N(~*)(-*)(-*))
- atom_test: 1
- hybridization: SP2
- aromaticity: NON_AROMATIC
- ring:PLANAR(4)
- end_test
-end_type
-
-type: n4n
- ! sp2 itrogen in 4- membered ring
- template: (>N(~*)(-*)(-*))
- atom_test: 1
- hybridization: SP2
- aromaticity: NON_AROMATIC
- ring:NON_PLANAR(4)
- end_test
-end_type
-
-type: np
- ! sp2 nitrogen in 5- or 6- membered ring
- ! not bonded to hydrogen
- template: [>N(~*)(~*)]
- atom_test:1
- hybridization:SP2
- aromaticity:AROMATIC
- end_test
-atom_test:2
- disallowed_elements:P H
- end_test
-atom_test:3
- disallowed_elements:P H
- end_test
-end_type
-
-type: np
- ! sp2 nitrogen in 5- or 6- membered ring
- ! not bonded to hydrogen
- template: [>N(:*)(:*)]
- atom_test:1
- hybridization: SP2
- aromaticity:NON_AROMATIC
- end_test
-atom_test:2
- hybridization: SP2
- aromaticity:NON_AROMATIC
- disallowed_elements:P H
- end_test
-atom_test:3
- hybridization: SP2
- aromaticity:NON_AROMATIC
- disallowed_elements:P H
- end_test
-end_type
-
-type: npc
- ! sp2 nitrogen in 5- or 6- membered ring
- ! bonded to a heavy atom
- template: [>N(~*)(~*)(~*)]
- atom_test:1
- hybridization:SP2
- aromaticity:AROMATIC
- end_test
-atom_test:2
- disallowed_elements:H
- end_test
-atom_test:3
- disallowed_elements:H
- end_test
-atom_test:4
- disallowed_elements:H
- end_test
-end_type
-
-type: npc
- ! sp2 nitrogen in 5- or 6- membered ring
- ! bonded to a heavy atom
- template: [>N(:*)(:*)(~*)]
- atom_test:1
- hybridization: SP2
- aromaticity:NON_AROMATIC
- end_test
-atom_test:2
- hybridization: SP2
- aromaticity:NON_AROMATIC
- disallowed_elements:H
- end_test
-atom_test:3
- hybridization: SP2
- aromaticity:NON_AROMATIC
- disallowed_elements:H
- end_test
-atom_test:4
- disallowed_elements:H
- end_test
-end_type
-
-type: nh
- ! sp2 nitrogen in 5-or 6- membered ring
- ! with hydrogen attached
- template: (>N(-H))
- atom_test: 1
- hybridization: SP2
- aromaticity: AROMATIC
- end_test
-end_type
-
-type: nh+
- ! protonated nitrogen in 6- membered ring
- ! with hydrogen attached
- template: (>N(-H))
- atom_test: 1
- hybridization: SP2
- aromaticity: AROMATIC
- ring:PLANAR(6)
- end_test
-end_type
-
-type: nho
- ! sp2 nitrogen in 6- membered ring
- ! next to a carbonyl group and with a hydrogen
- ! attached
- template: (>N(~C[=O])(-H))
- atom_test: 1
- hybridization: SP2
- aromaticity: AROMATIC
- ring:PLANAR(6)
- end_test
-end_type
-
-type: nho
- ! sp2 nitrogen in 6- membered ring
- ! next to a carbonyl group and with a hydrogen
- ! attached
- template: (>N(~C[:O])(-H))
- atom_test: 1
- hybridization: SP2
- aromaticity: AROMATIC
- ring:PLANAR(6)
- end_test
-end_type
-
-
-type: n2
- !sp2 nitrogen (NH2) in guanidinium group (HN=C(NH2)2)
- template: (>N(-H)(-H)(-C(=N(-*))(-N(-H)(-H))))
- atom_test: 1
- aromaticity: NON_AROMATIC
- hybridization:SP2
- end_test
-end_type
-
-type: n=2
- ! sp2 nitrogen in neutral arginine (double bond)
- template: (>N(=*))
- atom_test: 1
- hybridization:SP2
- aromaticity:NON_AROMATIC
- end_test
-end_type
-
-type: n=
- ! non aromatic end double bonded nitrogen
- template: [>N(=*)(-N(-*)(-*))]
- atom_test:1
- aromaticity:NON_AROMATIC
- end_test
- atom_test:2
- disallowed_elements:O,S
- end_test
-end_type
-
-type: n=
- ! non aromatic end double bonded nitrogen
- template: [>N(=*)(-C(-*)(-*)(-*))]
- atom_test:1
- aromaticity:NON_AROMATIC
- end_test
- atom_test:2
- disallowed_elements:O,S
- end_test
-end_type
-
-type: n=
- ! non aromatic end double bonded nitrogen
- template: [>N(=*)(-*)]
- atom_test:1
- aromaticity:NON_AROMATIC
- end_test
- atom_test:2
- disallowed_elements:O,S
- end_test
- atom_test:3
- disallowed_elements:N,C
- end_test
-end_type
-
-type: n=
- ! non aromatic end double bonded nitrogen
- template: (>N(=*)(-N(-*)(-*))(-N(-*)(-*)))
- atom_test:1
- aromaticity:NON_AROMATIC
- end_test
- atom_test:2
- disallowed_elements:O,S
- end_test
-end_type
-
-type: n=
- ! non aromatic end double bonded nitrogen
- template: (>N(=*)(-C(-*)(-*)(-*))(-C(-*)(-*)(-*)))
- atom_test:1
- aromaticity:NON_AROMATIC
- end_test
- atom_test:2
- disallowed_elements:O,S
- end_test
-end_type
-
-type: n=
- ! non aromatic end double bonded nitrogen
- template: (>N(=*)(-C(-*)(-*)(-*))(-N(-*)(-*)))
- atom_test:1
- aromaticity:NON_AROMATIC
- end_test
- atom_test:2
- disallowed_elements:O,S
- end_test
-end_type
-
-type: n=
- ! non aromatic end double bonded nitrogen
- template: (>N(=*)(-*)(-*))
- atom_test:1
- aromaticity:NON_AROMATIC
- end_test
- atom_test:2
- disallowed_elements:O,S
- end_test
- atom_test:3
- disallowed_elements:N,C
- end_test
- atom_test:4
- disallowed_elements:N,C
- end_test
-end_type
-
-type: n=
- ! non aromatic end double bonded nitrogen
- template: (>N(=*)(-*)(-N(-*)(-*)))
- atom_test:1
- aromaticity:NON_AROMATIC
- end_test
- atom_test:2
- disallowed_elements:O,S
- end_test
- atom_test:3
- disallowed_elements:N,C
- end_test
-end_type
-
-type: n=
- ! non aromatic end double bonded nitrogen
- template: (>N(=*)(-*)(-C(-*)(-*)(-*)))
- atom_test:1
- aromaticity:NON_AROMATIC
- end_test
- atom_test:2
- disallowed_elements:O,S
- end_test
- atom_test:3
- disallowed_elements:N,C
- end_test
-end_type
-
-type: n=
- ! phosphazene nitrogen
- template: [>N(:P)(:P)]
-end_type
-
-type: n=1
- ! non aromatic, next to end doubly bonded carbon
- template: (>N(=C(-*)(-N(-*)(-*))))
- atom_test:1
- aromaticity:NON_AROMATIC
- end_test
- atom_test:3
- disallowed_elements:N,C
- end_test
-end_type
-
-type: n=1
- ! non aromatic, next to end doubly bonded carbon
- template:(>N(=C(-N(-*)(-*))(-N(-*)(-*))))
- atom_test:1
- aromaticity:NON_AROMATIC
- end_test
-end_type
-
-type: n=1
- ! non aromatic, next to end doubly bonded carbon
- template:(>N(=C(-N(-*)(-*))(-C(-*)(-*)(-*)))(-*))
- atom_test:1
- aromaticity:NON_AROMATIC
- end_test
-end_type
-
-type: n=1
- ! non aromatic, next to end doubly bonded carbon
- template:(>N(=C(-*)(-*))(-*))
- atom_test:1
- aromaticity:NON_AROMATIC
- end_test
- atom_test:3
- disallowed_elements:N,C
- end_test
- atom_test:4
- disallowed_elements:N,C
- end_test
-end_type
-
-type: n=1
- ! non aromatic, next to end doubly bonded carbon
- template:(>N(=C(-C)(-*))(-*))
- atom_test:1
- aromaticity:NON_AROMATIC
- end_test
- atom_test:3
- hybridization:SP3
- end_test
- atom_test:4
- disallowed_elements:N,C
- end_test
-end_type
-
-type: n=1
- ! non aromatic, next to end doubly bonded carbon
- template:(>N(=C(-C)(-C))(-*))
- atom_test:1
- aromaticity:NON_AROMATIC
- end_test
- atom_test:3
- hybridization:SP3
- end_test
- atom_test:4
- hybridization:SP3
- end_test
-end_type
-
-
-type: n=1
- ! non aromatic nitrogen doubly bonded to an end nitrogen
- template: (>N(=N(-N(-*)(-*)))(-*))
- atom_test:1
- aromaticity:NON_AROMATIC
- end_test
-end_type
-
-type: n=1
- ! non aromatic nitrogen doubly bonded to an end nitrogen
- template: (>N(=N(-C(-*)(-*)(-*)))(-*))
- atom_test:1
- aromaticity:NON_AROMATIC
- end_test
-end_type
-
-type: n=1
- ! non aromatic nitrogen doubly bonded to an end nitrogen
- template: (>N(=N(-*))(-*))
- atom_test:1
- aromaticity:NON_AROMATIC
- end_test
- atom_test:3
- disallowed_elements:N,C
- end_test
-end_type
-
-type: n1
- !sp2 nitrogen in charged arginine
- template: (>N(-*)(-*)(=C(-N(-H)(-H))(-N(-H)(-H))))
- atom_test:1
- hybridization:SP2
- aromaticity:NON_AROMATIC
- end_test
-end_type
-
-
-type: ni
- ! Nitrogen in charged imidazole ring
- template:(>N(-H)(:C)(:C(:N(-H))))
- atom_test:1
- ring:PLANAR(5)
- end_test
- atom_test:3
- ring:PLANAR(5)
- end_test
- atom_test:4
- ring:PLANAR(5)
- end_test
- atom_test:5
- ring:PLANAR(5)
- end_test
-end_type
-
-type: ni
- ! Nitrogen in charged imidazole ring
- template:[>N(=C(-N(-C(=C))))(-H)(-C)]
- atom_test:1
- ring:PLANAR(5)
- end_test
- atom_test:2
- ring:PLANAR(5)
- end_test
- atom_test:3
- ring:PLANAR(5)
- end_test
- atom_test:4
- ring:PLANAR(5)
- end_test
- atom_test:5
- ring:PLANAR(5)
- end_test
- atom_test:7
- ring:PLANAR(5)
- end_test
-end_type
-
-
-type: ni
- ! Nitrogen in charged imidazole ring
- template:(>N(-C(=C(-N(=C)(-H))))(-C)(-*))
- atom_test:1
- ring:PLANAR(5)
- end_test
- atom_test:2
- ring:PLANAR(5)
- end_test
- atom_test:3
- ring:PLANAR(5)
- end_test
- atom_test:4
- ring:PLANAR(5)
- end_test
- atom_test:5
- ring:PLANAR(5)
- end_test
- atom_test:7
- ring:PLANAR(5)
- end_test
-end_type
-
-type:nt
- ! sp nitrogen involved in a triple bond
- template:(>N(#*))
-end_type
-
-type:nz
- ! sp nitrogen in N2
- template:[>N[#N]]
-end_type
-
-type:o
- ! generic SP3 oxygen in alcohol, ether,or acid group
- template (>O)
- atom_test:1
- end_test
-end_type
-
-type oh
- ! oxygen bonded to hydrogen
- template: (>O(-H)(-*))
-end_type
-
-type:oc
- ! SP3 oxygen in ether or acetals
- template (>O(-C)(-C))
- atom_test:1
- aromaticity:NON_AROMATIC
- end_test
-end_type
-
-type:oe
- ! SP3 oxygen in ester
- template (>O(-C(=O))(-C))
- atom_test:1
- aromaticity:NON_AROMATIC
- end_test
-end_type
-
-type:oe
- ! SP3 oxygen in ester
- template (>O(:C[:O])(-C))
- atom_test:1
- aromaticity:NON_AROMATIC
- end_test
-end_type
-
-type:o3e
- ! SP3 oxygen in three membered ring
- template (>O(-C)(-C))
- atom_test:1
- ring:PLANAR(3)
- aromaticity:NON_AROMATIC
- end_test
-end_type
-
-type:o4e
- ! SP3 oxygen in non-planar four membered ring
- template (>O(-C)(-C))
- atom_test:1
- ring:NON_PLANAR(4)
- aromaticity:NON_AROMATIC
- end_test
-end_type
-
-type:o4e
- ! SP3 oxygen in planar four memberedd ring
- template (>O(-C)(-C))
- atom_test:1
- ring:PLANAR(4)
- aromaticity:NON_AROMATIC
- end_test
-end_type
-
-type: o=
- ! oxygen double bonded to O, N,C,S,P
- template: (>O(=*))
- atom_test:2
- allowed_elements: O,N,C,S,P
- end_test
-end_type
-
-type: o-
- ! partial double oxygen bonded to something then bonded to
- ! another partial double oxygen
- template: [>O(:*[:O])]
- atom_test:2
- allowed_elements: C,P
- end_test
-end_type
-
-type: o-
- ! double bonded oxygen in charged carboxylate COO-
- ! or charged phosphate POO-
- template: [>O(=*[-O])]
- atom_test:2
- allowed_elements: C,P
- end_test
-end_type
-
-type: o-
- ! single bonded oxygen in charged carboxylate COO-
- ! or charged phosphate POO-
- template: [>O[-*[=O]]]
- atom_test:2
- allowed_elements: C,P
- end_test
-end_type
-
-type: op
- ! SP2 aromatic in 5 membered ring
- template:(>O)
- atom_test:1
- hybridization: SP2
- aromaticity:AROMATIC
- ring:PLANAR(5)
- end_test
-end_type
-
-type: op
- ! SP2 aromatic in 5 membered ring
- template:(>O(:*)(:*))
- atom_test:1
- hybridization:SP2
- aromaticity:NON_AROMATIC
- ring:PLANAR(5)
- end_test
-end_type
-
-type: o*
- !oxygen in water
- template (>O(-H)(-H))
-end_type
-
-type:h
- ! generic hydrogen
- template: (>H (-*) )
- atom_test:2
- allowed_elements:C,Si,H
- end_test
-end_type
-
-type:hc
- ! hydrogen bonded to carbon
- template: (>H (-C) )
-end_type
-
-type:hs
- ! hydrogen bonded to sulfur
- template: (>H (-S) )
-end_type
-
-type:hsi
- ! hydrogen bonded to silicon
- template: (>H (-Si) )
-end_type
-
-type:hp
- ! hydrogen bonded to phosphorus
- template: (>H (-P) )
-end_type
-
-type:h*
- ! hydrogen bonded to fluorine, nitrogen, Oxygen
- template: (>H(-*))
- atom_test:2
- allowed_elements:O,N,F
- end_test
-end_type
-
-type:ho
- ! hydrogen bonded to oxygen
- template: (>H(-O))
-end_type
-
-type: hi
- ! Hydrogen in charged imidazole ring
- template:(>H(-N(:C)(:C(:N(-*)))))
- atom_test:2
- ring:PLANAR(5)
- end_test
- atom_test:3
- ring:PLANAR(5)
- end_test
- atom_test:4
- ring:PLANAR(5)
- end_test
- atom_test:5
- ring:PLANAR(5)
- end_test
-end_type
-
-type: hi
- ! Hydrogen in charged imidazole ring
- template:(>H(-N(=C(-N(-H)(-C(=C))))(-C)))
- atom_test:2
- ring:PLANAR(5)
- end_test
- atom_test:3
- ring:PLANAR(5)
- end_test
- atom_test:4
- ring:PLANAR(5)
- end_test
- atom_test:6
- ring:PLANAR(5)
- end_test
- atom_test:7
- ring:PLANAR(5)
- end_test
- atom_test:8
- ring:PLANAR(5)
- end_test
-end_type
-
-type: hi
- ! Hydrogen in charged imidazole ring
- template:(>H(-N(-C(=C(-N(=C)(-H))))(-C)))
- atom_test:2
- ring:PLANAR(5)
- end_test
- atom_test:3
- ring:PLANAR(5)
- end_test
- atom_test:4
- ring:PLANAR(5)
- end_test
- atom_test:5
- ring:PLANAR(5)
- end_test
- atom_test:6
- ring:PLANAR(5)
- end_test
- atom_test:8
- ring:PLANAR(5)
- end_test
-end_type
-
-type:hw
- ! hydrogen in water
- template: (>H(-O(-H)))
-end_type
-
-
-type:hn
- ! hydrogen bonded to nitrogen
- template: (>H (-N) )
-end_type
-
-type:h+
- ! charged hydrogen in cations
- template: (>H (-N(-*)(-*)(-*)) )
-end_type
-
-type:dw
- ! deuterium in heivy water
- template: (>D(-O(-D)))
-end_type
-
-
-type:s
- ! sp3 sulfur
- template: (>S)
-end_type
-
-type:sc
- ! sp3 sulfur in methionines (C-S-C) group
- template: (>S(-C)(-C))
-end_type
-
-type:s3e
- ! sulfur in three membered ring
- template (>S(-C)(-C))
- atom_test:1
- ring:PLANAR(3)
- aromaticity:NON_AROMATIC
- end_test
-end_type
-
-type:s4e
- ! sulfur in four membered ring
- template (>S(-C)(-C))
- atom_test:1
- ring:PLANAR(4)
- aromaticity:NON_AROMATIC
- end_test
-end_type
-
-type:s4e
- ! sulfur in three membered ring
- template (>S(-C)(-C))
- atom_test:1
- ring:NON_PLANAR(4)
- aromaticity:NON_AROMATIC
- end_test
-end_type
-
-type:s1
- ! sp3 sulfur involved in (S-S) group of disulfides
- template: (>S(-S))
-end_type
-
-type:sh
- ! sp3 sulfur in sulfhydryl (-SH) group (e.g. cysteine)
- template: (>S(-H)(-*))
- atom_test:3
- disallowed_elements:S
- end_test
-end_type
-
-type: sp
- ! sulfur in an aromatic ring (e.g. thiophene)
- template: (>S)
- atom_test:1
- aromaticity: AROMATIC
- hybridization:SP2
- ring: PLANAR(5)
- end_test
-end_type
-
-type: sp
- ! sulfur in an aromatic ring (e.g. thiophene)
- template: (>S(:*)(:*))
- atom_test:1
- hybridization:SP2
- aromaticity:NON_AROMATIC
- ring: PLANAR(5)
- end_test
-end_type
-
-type: s'
- ! S in thioketone group
- template: (>S(=*))
- atom_test:2
- allowed_elements: C,P,N,O
- end_test
-end_type
-
-type: sf
- ! S in sulfonate group
- template: (>S(=O)(=O)(-*)(-*))
- atom_test:1
- hybridization:SP3
- aromaticity:NON_AROMATIC
- end_test
- atom_test:4
- disallowed_elements:S
- end_test
- atom_test:5
- disallowed_elements:S
- end_test
-end_type
-
-type: s-
- ! partial double sulfur bonded to something then bonded to
- ! another partial double oxygen or sulfur
- template: [>S(:*[:*])]
- atom_test:2
- allowed_elements: C,P
- end_test
- atom_test:3
- allowed_elements: O,S
- end_test
-end_type
-
-type: s-
- ! double bonded sulfur in charged phosphate PSS- or PSO-
- template: [>S(=*[-*])]
- atom_test:2
- allowed_elements: C,P
- end_test
- atom_test:3
- allowed_elements: O,S
- end_test
-end_type
-
-type: s-
- ! single bonded sulfur in charged phosfur PSS- or PSO-
- template: [>S[-*[=*]]]
- atom_test:2
- allowed_elements: C,P
- end_test
- atom_test:3
- allowed_elements: O,S
- end_test
-end_type
-
-
-type: ca+
- ! calcium ion
- template: [>Ca]
-end_type
-
-type: f
- !fluorine atom
- template: (>F (-*))
-end_type
-
-type: cl
- !chlorine atom
- template: (>Cl (-*))
-end_type
-
-type: Cl
- !chlorine ion
- template: [>Cl]
-end_type
-
-type: br
- !bromine atom
- template: (>Br (-*))
-end_type
-
-type: Br
- !bromine ion
- template: [>Br]
-end_type
-
-type: i
- !iodine atom
- template: (>I (-*))
-end_type
-
-type: p
- ! General phosphorous atom
- template: (>P)
-end_type
-
-type: p=
- ! phopsphorous with double bond
- template: [>P (=*) (-*) (-*) (-*)]
- atom_test: 2
- allowed_elements: O,S,N
- end_test
-end_type
-
-type: p=
- ! phopsphorous with double bond
- template: [>P (:N) (:N) (-*) (-*)]
-end_type
-
-type: si
- !silicon atom
- template: (>Si)
-end_type
-
-!
-! THE FOLLOWING DEFINITIONS ARE TAKEN FROM PFF
-!
-
-type: o_1
- ! carbonyl oxygen
- template: (>O (=C(~*)(~*)) )
-end_type
-
-type: oo
- ! carbonyl oxygen of carbonates
- template: (>O (=C(-O)(-O)) )
-end_type
-
-type: o_2
- ! ester oxygen
- template: (>O (-C (=O)) (-*))
- atom_test: 4
- allowed_elements: C, H
- end_test
-end_type
-
-type: oz
- ! ester oxygen in carbonate
- template: (>O (-C (=O)(-O)) (-*))
- atom_test: 5
- allowed_elements: C, H
- end_test
-end_type
-
-type:c_0
- ! aldehydes and ketones carbonyl carbon
- template: (>C (=O) (-*) (-*))
- atom_test:1
- hybridization:sp2
- end_test
- atom_test:2
- allowed_elements: O,S
- end_test
- atom_test:3
- allowed_elements: C, H
- end_test
- atom_test:4
- allowed_elements: C, H
- end_test
-end_type
-
-type:c_1
- ! amide, acid and ester carbonyl carbon
- template: (>C (=O) (~*) (~*))
- atom_test:1
- hybridization:sp2
- end_test
- atom_test:2
- allowed_elements: O,S
- end_test
- atom_test:3
- allowed_elements: C, H
- end_test
- atom_test:4
- allowed_elements: O, N
- end_test
-end_type
-
-type:c_2
- ! carbamate, urea carbonyl carbon
- template: (>C (=O) (~*) (~*))
- atom_test:1
- hybridization:sp2
- end_test
- atom_test:3
- allowed_elements: N
- end_test
- atom_test:4
- allowed_elements: O, N
- end_test
-end_type
-
-type:cz
- ! carbonate carbonyl carbon
- template: (>C (=O) (-O) (-O))
- atom_test:1
- hybridization:sp2
- end_test
-end_type
-
-type: n_2
- ! nitrogen in carbamate
- template: (>N (~C(=O)) (-H) (~*))
- atom_test: 1
- aromaticity:NON_AROMATIC
- end_test
- atom_test: 5
- allowed_elements: C, H
- end_test
-end_type
-
-type:hn2
- ! hydrogen bonded to nitrogen
- template: (>H (-N (~C(=O)(-*)) (~*)))
- atom_test: 2
- aromaticity:NON_AROMATIC
- end_test
- atom_test: 5
- allowed_elements: O, N, C, H
- end_test
- atom_test: 6
- allowed_elements: C, H
- end_test
-end_type
-
-type:ho2
- ! hydroxyl hydrogen
- template: (>H (-O (-C(=O)) ) )
-end_type
-
-type: osi
- ! oxygen in siloxane
- template: (>O (-Si) (-*) )
- atom_test: 3
- allowed_elements: Si, H
- end_test
-end_type
-
-type: sio
- ! siloxane silicon
- template: (>SI (-O) (-*) (-*) (-*) )
- atom_test: 3
- allowed_elements: O, C, H
- end_test
- atom_test: 4
- allowed_elements: O, C, H
- end_test
- atom_test: 5
- allowed_elements: O, C, H
- end_test
-end_type
-
-type: he
- ! Helium
- template: (>He)
-end_type
-
-type: ne
- ! Neon atom
- template: (>Ne)
-end_type
-
-type: ar
- ! Argon atom
- template: (>Ar)
-end_type
-
-type: kr
- ! Krypton atom
- template: (>Kr)
-end_type
-
-type: xe
- ! Xenon atom
- template: (>Xe)
-end_type
-
-type: sz
- ! silicon atom in zeolites (SiO4 tetrahedron)
- template: (>Si(-O)(-O)(-O)(-O))
-end_type
-
-type: az
- ! aluminium atom in zeolites (AlO4 tetrahedron)
- template: (>Al(-O)(-O)(-O)(-O))
-end_type
-
-type:ob
- ! oxygen in a Al-(OH)-Si bridge
- template: [>O(-Al)(-Si)(-H)]
-end_type
-
-type:oas
- ! oxygen in an Al-O-Si bridge
- template: [>O(-Al)(-Si)]
-end_type
-
-type:oss
- ! oxygen in a Si-O-Si bridge
- template: [>O(-Si(-O)(-O)(-O))(-Si(-O)(-O)(-O))]
-end_type
-
-type:osh
- ! oxygen in silanol groups
- template: [>O(-Si(-O)(-O)(-O))(-H)]
-end_type
-
-type:oah
- ! oxygen in AlOH groups
- template: [>O(-Al)(-H)]
-end_type
-
-type:hos
- ! hydrogen in silanol groups
- template: (>H [-O(-Si(-O)(-O)(-O))] )
-end_type
-
-type:hoa
- ! hydrogen in AlOH groups
- template: (>H [-O(-Al)] )
-end_type
-
-type:hb
- ! hydrogen in bridging OH groups
- template: (>H [-O(-Al)(-Si)] )
-end_type
-
-type: Al
- ! Aluminium Metal
- template: (>Al)
-end_type
-
-type: Na
- ! Sodium Metal
- template: (>Na)
-end_type
-
-type: Pt
- ! Platinum Metal
- template: (>Pt)
-end_type
-
-type: Pd
- ! Palladium Metal
- template: (>Pd)
-end_type
-
-type: Au
- ! Gold Metal
- template: (>Au)
-end_type
-
-type: Ag
- ! Silver Metal
- template: (>Ag)
-end_type
-
-type: Sn
- ! Tin Metal
- template: (>Sn)
-end_type
-
-type: K
- ! Potassium Metal
- template: (>K)
-end_type
-
-type: Li
- ! Lithium Metal
- template: (>Li)
-end_type
-
-type: Mo
- ! Molybdenum Metal
- template: (>Mo)
-end_type
-
-type: Fe
- ! Iron Metal
- template: (>Fe)
-end_type
-
-type: W
- ! Tungsten Metal
- template: (>W)
-end_type
-
-type: Ni
- ! Nickel Metal
- template: (>Ni)
-end_type
-
-type: Cr
- ! Chromium Metal
- template: (>Cr)
-end_type
-
-type: Cu
- ! Copper Metal
- template: (>Cu)
-end_type
-
-type: Pb
- ! Lead Metal
- template: (>Pb)
-end_type
-
-
-precedence:
-(?
- (h(hsi)(hc))
- (hs)
- (hp)
- (h*(ho(hw)(ho2)(hos)(hoa)(hb))(hn(hn2)(h+(hi))(hi)))
- (cp(c5(ci(c_0)(c_1)(c_2)(cz))(c_0)(c_1)(c_2)(cz)(cs(c_0)(c_1)(c_2)(cz)))(c_0)(c_1)(c_2)(cz)(c-))
- (c=2(ci(c_0)(c_1)(c_2)(cz))(c_0)(c_1)(c_2)(cz)(c-) (cr(c+))) (cr(c+)) (c+)
- (c=2(c=1(c=(cr(c+))))(c=(cr(c+)))(cr(c+)))
- (c_0)(c_1)(c_2)(cz)(c-)(ct)(ci)
- (c(c1(c_a(c3m(c3h))(c4m(c3m)(c4h(c3h))))(co(coh))(c3m(c3h))(c4m(c3m)(c4h(c3h)))))
- (c(c2(c_a(cg(c3m(c3h))(c4m(c3m)(c4h(c3h)))))(co(coh))(c3m(c3h))(c4m(c3m)(c4h(c3h)))))
- (c(c3)(c_a(c3m(c3h))(c4m(c3m)(c4h(c3h))))(co(coh))(c3m(c3h))(c4m(c3m)(c4h(c3h))))
- (o(osi(oss)(osi(osh)))(oas)(oh(o_2(oz))(o*)(osi(ob))(osi(oss)(osh(osi)))(oas)(oah))(oc(oe(o_2(oz)))(o3e)(o4e))(oe(o_2(oz)))(o3e)(o4e)(op)(o=(o-)(o_1(oo)))(o-))(o3e)(o4e)(op)(o=(o-))(o-)(oh(o_2(oz)))
- (na(n+)(n4)(n3m)(n4m)) (n(n3n)(n4n)(nb(n_2)(n3n)(n4n))) (nb(n_2)(n3n)(n4n))
- (np) (nh(ni)(nh+(nho))) (n2) (ni) (nt(nz)) (na(npc)) (npc) (n(npc))
- (n(np(ni))(nh(ni)(nh+(nho)))(ni)(n2)(nb(n_2)(np(ni))(nh(ni)(nh+(nho)))(ni)))
- (n=2(n=1(n=(n1)))(n=(n1))(n1))(n1)
- (n(n_2)(n=2(n=1(n=(n1)))(n=(n1)))(n1))(n1)
- (n=)
- (s(sc(s'(sf))(sp)(s3e)(s4e)(sh(s'(sf))(s3e)(s4e))(s1(s3e)(s4e)))(sh(s'(sf))(s3e)(s4e))(s1(s3e)(s4e))(s'(sf))(sp))
- (p(p=))
- (si(sio(sz)))
- (ca+)
- (f)
- (cl)(Cl)
- (br)(Br)
- (i)
- (he)
- (ne)
- (ar)
- (kr)
- (xe)
- (lp)
- (dw)
- (Al(az))
- (Na)
- (Pt)
- (Pd)
- (Au)
- (Ag)
- (Sn)
- (K)
- (Li)
- (Mo)
- (Fe)
- (W)
- (Ni)
- (Cr)
- (Cu)
- (Pb)
-)
-end_precedence
-
diff --git a/tools/msi2lmp/src/CheckLists.c b/tools/msi2lmp/src/CheckLists.c
deleted file mode 100644
index d6b60b39ae4b0df3b13df866310dec373e1f38f2..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/src/CheckLists.c
+++ /dev/null
@@ -1,39 +0,0 @@
-#include "msi2lmp.h"
-
-void CheckLists() {
- int i;
-
- for (i=0; i < total_no_bonds; i++) {
- if ((atoms[bonds[i].members[0]].type != bondtypes[bonds[i].type].types[0])
- || (atoms[bonds[i].members[1]].type != bondtypes[bonds[i].type].types[1])) {
- fprintf(stderr,"Warning atom types in bond %d are inconsistent with bond type %d\n",i,bonds[i].type);
- }
- }
-
- for (i=0; i < total_no_angles;i++) {
- if ((atoms[angles[i].members[0]].type != angletypes[angles[i].type].types[0])
- || (atoms[angles[i].members[1]].type != angletypes[angles[i].type].types[1])
- || (atoms[angles[i].members[2]].type != angletypes[angles[i].type].types[2])) {
- fprintf(stderr,"Warning atom types in angle %d are inconsistent with angle type %d\n", i,angles[i].type);
- }
- }
-
- for (i=0; i < total_no_dihedrals; i++) {
- if ((atoms[dihedrals[i].members[0]].type != dihedraltypes[dihedrals[i].type].types[0])
- || (atoms[dihedrals[i].members[1]].type != dihedraltypes[dihedrals[i].type].types[1])
- || (atoms[dihedrals[i].members[2]].type != dihedraltypes[dihedrals[i].type].types[2])
- || (atoms[dihedrals[i].members[3]].type != dihedraltypes[dihedrals[i].type].types[3])) {
- fprintf(stderr,"Warning atom types in dihedral %d are inconsistent with dihedral type %d\n",i,dihedrals[i].type);
- }
- }
-
- for (i=0; i < total_no_oops; i++) {
-
- if ((atoms[oops[i].members[0]].type != ooptypes[oops[i].type].types[0])
- || (atoms[oops[i].members[1]].type != ooptypes[oops[i].type].types[1])
- || (atoms[oops[i].members[2]].type != ooptypes[oops[i].type].types[2])
- || (atoms[oops[i].members[3]].type != ooptypes[oops[i].type].types[3])) {
- fprintf(stderr,"Warning atom types in oop %d are inconsistent with oop type %d\n",i,oops[i].type);
- }
- }
-}
diff --git a/tools/msi2lmp/src/Forcefield.h b/tools/msi2lmp/src/Forcefield.h
deleted file mode 100644
index 249ef504d737018a51410e2fcdb55ea3517c5899..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/src/Forcefield.h
+++ /dev/null
@@ -1,34 +0,0 @@
-/******************************
-*
-* This is the header file for the routine that reads the forcefield file
-* into memory in order to speed up searching.
-*
-* It defines the data structures used to store the force field in memory
-*/
-
-#define MAX_NO_MEMS 6
-#define MAX_NO_PARAMS 8
-
-struct FrcFieldData {
- float ver; /* Version number of forcefield entry */
- int ref; /* Reference within forcefield */
- char ff_types[MAX_NO_MEMS][5];
- double ff_param[MAX_NO_PARAMS];
-};
-
-struct FrcFieldItem {
- char keyword[25];
- int number_of_members; /* number of members of item */
- int number_of_parameters; /* number of parameters of item */
- int entries; /* number of entries in item list */
- struct FrcFieldData *data; /* contains all eqiuv and param data */
-};
-
-extern struct FrcFieldItem ff_atomtypes, equivalence, ff_vdw, ff_bond, ff_morse, ff_ang, ff_tor, ff_oop,
- ff_bonbon, ff_bonang, ff_angtor, ff_angangtor, ff_endbontor, ff_midbontor, ff_angang, ff_bonbon13;
-
-/* prototypes */
-extern void InitializeItems(void);
-extern void SearchAndFill(struct FrcFieldItem *item);
-
-
diff --git a/tools/msi2lmp/src/GetParameters.c b/tools/msi2lmp/src/GetParameters.c
deleted file mode 100644
index 3fc6057a6fae5d17a99dc90ef02a771958cc2af2..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/src/GetParameters.c
+++ /dev/null
@@ -1,1309 +0,0 @@
-
-#include "msi2lmp.h"
-#include "Forcefield.h"
-
-#include <string.h>
-#include <stdlib.h>
-#include <math.h>
-
-static int find_improper_body_data(char [][5],struct FrcFieldItem,int *);
-static void rearrange_improper(int,int);
-static int find_trigonal_body_data(char [][5],struct FrcFieldItem);
-static int find_angleangle_data(char [][5],struct FrcFieldItem,int[]);
-static int find_match(int, char [][5],struct FrcFieldItem,int *);
-static int match_types(int,int,char [][5],char [][5],int *);
-static double get_r0(int,int);
-static double get_t0(int,int,int);
-static int quo_cp();
-static void get_equivs(int,char [][5],char[][5]);
-static int find_equiv_type(char[]);
-
-/**********************************************************************/
-/* */
-/* GetParameters is a long routine for searching the forcefield */
-/* parameters (read in by ReadFrcFile) for parameters corresponding */
-/* to the different internal coordinate types derived by MakeLists */
-/* */
-/**********************************************************************/
-
-void GetParameters()
-{
- int i,j,k,backwards,cp_type,rearrange;
- int kloc[3],multiplicity;
- char potential_types[4][5];
- char equiv_types[4][5];
- double rab,rbc,rcd,tabc,tbcd,tabd,tcbd;
-
- if (pflag > 1) fprintf(stderr," Trying Atom Equivalences if needed\n");
-
- /**********************************************************************/
- /* */
- /* Find masses of atom types */
- /* */
- /**********************************************************************/
-
- for (i=0; i < no_atom_types; i++) {
- backwards = -1;
- strncpy(potential_types[0],atomtypes[i].potential,5);
- k = find_match(1,potential_types,ff_atomtypes,&backwards);
- if (k < 0) {
- printf(" Unable to find mass for %s\n",atomtypes[i].potential);
- condexit(10);
- } else {
- atomtypes[i].mass = ff_atomtypes.data[k].ff_param[0];
- }
- }
-
- /**********************************************************************/
- /* */
- /* Find VDW parameters for atom types */
- /* */
- /**********************************************************************/
-
- for (i=0; i < no_atom_types; i++) {
- backwards = 0;
- for (j=0; j < 2; j++) atomtypes[i].params[j] = 0.0;
- strncpy(potential_types[0],atomtypes[i].potential,5);
- k = find_match(1,potential_types,ff_vdw,&backwards);
- if (k < 0) {
- get_equivs(1,potential_types,equiv_types);
-
- if (pflag > 2) printf(" Using equivalences for VDW %s -> %s\n",
- potential_types[0],equiv_types[0]);
-
- k = find_match(1,equiv_types,ff_vdw,&backwards);
- }
- if (k < 0) {
- printf(" Unable to find vdw data for %s\n",atomtypes[i].potential);
- condexit(11);
- } else {
- if (forcefield & (FF_TYPE_CLASS1|FF_TYPE_OPLSAA)) {
- if((ff_vdw.data[k].ff_param[0] != 0.0 ) &&
- (ff_vdw.data[k].ff_param[1] != 0.0)) {
- atomtypes[i].params[0] =
- (ff_vdw.data[k].ff_param[1]*
- ff_vdw.data[k].ff_param[1])/(4.0*ff_vdw.data[k].ff_param[0]);
- atomtypes[i].params[1] = pow((ff_vdw.data[k].ff_param[0]/
- ff_vdw.data[k].ff_param[1]),
- (1.0/6.0));
- }
- }
-
- if (forcefield & FF_TYPE_CLASS2) {
- atomtypes[i].params[0] = ff_vdw.data[k].ff_param[1];
- atomtypes[i].params[1] = ff_vdw.data[k].ff_param[0];
- }
- }
- }
-
- if (pflag > 2) {
- printf("\n Atom Types, Masses and VDW Parameters\n");
- for (i=0; i < no_atom_types; i++) {
- printf(" %3s %8.4f %8.4f %8.4f\n",
- atomtypes[i].potential,atomtypes[i].mass, atomtypes[i].params[0],atomtypes[i].params[1]);
- }
- }
-
- /**********************************************************************/
- /* */
- /* Find parameters for bond types */
- /* */
- /**********************************************************************/
-
- for (i=0; i < no_bond_types; i++) {
- backwards = 0;
- for (j=0; j < 4; j++) bondtypes[i].params[j] = 0.0;
- for (j=0; j < 2; j++)
- strncpy(potential_types[j],
- atomtypes[bondtypes[i].types[j]].potential,5);
- k = find_match(2,potential_types,ff_bond,&backwards);
- if (k < 0) {
- get_equivs(2,potential_types,equiv_types);
-
- if (pflag > 2) {
- printf(" Using equivalences for bond %s %s -> %s %s\n",
- potential_types[0],potential_types[1],
- equiv_types[0],equiv_types[1]);
- }
- k = find_match(2,equiv_types,ff_bond,&backwards);
- }
- if (k < 0) {
- printf(" Unable to find bond data for %s %s\n",
- potential_types[0],potential_types[1]);
- condexit(12);
- } else {
- if (forcefield & (FF_TYPE_CLASS1|FF_TYPE_OPLSAA)) {
- bondtypes[i].params[0] = ff_bond.data[k].ff_param[1];
- bondtypes[i].params[1] = ff_bond.data[k].ff_param[0];
- }
-
- if (forcefield & FF_TYPE_CLASS2) {
- for (j=0; j < 4; j++)
- bondtypes[i].params[j] = ff_bond.data[k].ff_param[j];
- }
- }
- }
-
- if (pflag > 2) {
- printf("\n Bond Types and Parameters\n");
- for (i=0; i < no_bond_types; i++) {
- for (j=0; j < 2; j++)
- printf(" %-3s",atomtypes[bondtypes[i].types[j]].potential);
- for (j=0; j < 4; j++)
- printf(" %8.4f",bondtypes[i].params[j]);
- printf("\n");
- }
- }
-
-
- /**********************************************************************/
- /* */
- /* Find parameters for angle types including bondbond, */
- /* and bondangle parameters if Class II */
- /* */
- /* Each of the cross terms are searched separately even though */
- /* they share a given angle type. This allows parameters to be */
- /* in different order in the forcefield for each cross term or */
- /* maybe not even there. */
- /* */
- /**********************************************************************/
- for (i=0; i < no_angle_types; i++) {
- backwards = 0;
- for (j=0; j < 4; j++) angletypes[i].params[j] = 0.0;
- for (j=0; j < 3; j++)
- strncpy(potential_types[j],atomtypes[angletypes[i].types[j]].potential,5);
- k = find_match(3,potential_types,ff_ang,&backwards);
- if (k < 0) {
- get_equivs(3,potential_types,equiv_types);
- if (pflag > 2) {
- printf(" Using equivalences for angle %s %s %s -> %s %s %s\n",
- potential_types[0],potential_types[1],
- potential_types[2],
- equiv_types[0],equiv_types[1],
- equiv_types[2]);
- }
- k = find_match(3,equiv_types,ff_ang,&backwards);
- }
- if (k < 0) {
- printf(" Unable to find angle data for %s %s %s\n",
- potential_types[0],potential_types[1],potential_types[2]);
- condexit(13);
- } else {
- if (forcefield & (FF_TYPE_CLASS1|FF_TYPE_OPLSAA)) {
- angletypes[i].params[0] = ff_ang.data[k].ff_param[1];
- angletypes[i].params[1] = ff_ang.data[k].ff_param[0];
- }
-
- if (forcefield & FF_TYPE_CLASS2) {
- for (j=0; j < 4; j++)
- angletypes[i].params[j] = ff_ang.data[k].ff_param[j];
- }
- }
- if (forcefield & FF_TYPE_CLASS2) {
- get_equivs(3,potential_types,equiv_types);
- if (pflag > 2) {
- printf(" Using equivalences for 3 body cross terms %s %s %s -> %s %s %s\n",
- potential_types[0],potential_types[1],potential_types[2],
- equiv_types[0],equiv_types[1],equiv_types[2]);
- }
- for (j=0; j < 3; j++) angletypes[i].bondbond_cross_term[j] = 0.0;
- for (j=0; j < 4; j++) angletypes[i].bondangle_cross_term[j] = 0.0;
-
- rab = get_r0(angletypes[i].types[0],angletypes[i].types[1]);
- rbc = get_r0(angletypes[i].types[1],angletypes[i].types[2]);
-
- angletypes[i].bondbond_cross_term[1] = rab;
- angletypes[i].bondbond_cross_term[2] = rbc;
- angletypes[i].bondangle_cross_term[2] = rab;
- angletypes[i].bondangle_cross_term[3] = rbc;
-
- k = find_match(3,potential_types,ff_bonbon,&backwards);
- if (k < 0) {
- k = find_match(3,equiv_types,ff_bonbon,&backwards);
- }
- if (k < 0) {
- printf(" Unable to find bondbond data for %s %s %s\n",
- potential_types[0],potential_types[1],potential_types[2]);
- condexit(14);
- } else {
- angletypes[i].bondbond_cross_term[0] = ff_bonbon.data[k].ff_param[0];
- }
- k = find_match(3,potential_types,ff_bonang,&backwards);
- if (k < 0) {
- k = find_match(3,equiv_types,ff_bonang,&backwards);
- }
- if (k < 0) {
- printf(" Unable to find bondangle data for %s %s %s\n",
- potential_types[0],potential_types[1],potential_types[2]);
- condexit(15);
- } else {
- if (backwards) {
- angletypes[i].bondangle_cross_term[0] = ff_bonang.data[k].ff_param[1];
- angletypes[i].bondangle_cross_term[1] = ff_bonang.data[k].ff_param[0];
- } else {
- angletypes[i].bondangle_cross_term[0] = ff_bonang.data[k].ff_param[0];
- angletypes[i].bondangle_cross_term[1] = ff_bonang.data[k].ff_param[1];
- }
- }
- }
- }
-
- if (pflag > 2) {
- printf("\n Angle Types and Parameters\n");
- for (i=0; i < no_angle_types; i++) {
- for (j=0; j < 3; j++)
- printf(" %-3s", atomtypes[angletypes[i].types[j]].potential);
- for (j=0; j < 4; j++) printf(" %8.4f",angletypes[i].params[j]);
- printf("\n");
- }
-
- if (forcefield & FF_TYPE_CLASS2) {
- printf("\n BondBond Types and Parameters\n");
- for (i=0; i < no_angle_types; i++) {
- for (j=0; j < 3; j++)
- printf(" %-3s",atomtypes[angletypes[i].types[j]].potential);
- for (j=0; j < 3; j++)
- printf(" %8.4f",angletypes[i].bondbond_cross_term[j]);
- printf("\n");
- }
- printf("\n BondAngle Types and Parameters\n");
- for (i=0; i < no_angle_types; i++) {
- for (j=0; j < 3; j++)
- printf(" %-3s",atomtypes[angletypes[i].types[j]].potential);
- for (j=0; j < 4; j++)
- printf(" %8.4f",angletypes[i].bondangle_cross_term[j]);
- printf("\n");
- }
- }
- }
-
- /**********************************************************************/
- /* */
- /* Find parameters for dihedral types including endbonddihedral, */
- /* midbonddihedral, angledihedral, angleangledihedral and */
- /* bondbond13 parameters if Class II */
- /* */
- /* Each of the cross terms are searched separately even though */
- /* they share a given dihedral type. This allows parameters to be */
- /* in different order in the forcefield for each cross term or */
- /* maybe not even there. */
- /* */
- /**********************************************************************/
-
- for (i=0; i < no_dihedral_types; i++) {
- for (j=0; j < 6; j++)
- dihedraltypes[i].params[j] = 0.0;
- for (j=0; j < 4; j++)
- strncpy(potential_types[j],
- atomtypes[dihedraltypes[i].types[j]].potential,5);
- backwards = 0;
- k = find_match(4,potential_types,ff_tor,&backwards);
-
- if (k < 0) {
- get_equivs(4,potential_types,equiv_types);
-
- if (pflag > 2) {
- printf(" Using equivalences for dihedral %s %s %s %s -> %s %s %s %s\n",
- potential_types[0],potential_types[1],
- potential_types[2],potential_types[3],
- equiv_types[0],equiv_types[1],
- equiv_types[2],equiv_types[3]);
- }
- k = find_match(4,equiv_types,ff_tor,&backwards);
- }
- if (k < 0) {
- printf(" Unable to find torsion data for %s %s %s %s\n",
- potential_types[0],
- potential_types[1],
- potential_types[2],
- potential_types[3]);
- condexit(16);
- } else {
- if (forcefield & FF_TYPE_CLASS1) {
- multiplicity = 1;
- if (ff_tor.data[k].ff_types[0][0] == '*')
- multiplicity =
- atomtypes[dihedraltypes[i].types[1]].no_connect-1;
- if (ff_tor.data[k].ff_types[3][0] == '*')
- multiplicity *=
- atomtypes[dihedraltypes[i].types[2]].no_connect-1;
-
- dihedraltypes[i].params[0] = ff_tor.data[k].ff_param[0]/(double) multiplicity;
- if (ff_tor.data[k].ff_param[2] == 0.0)
- dihedraltypes[i].params[1] = 1.0;
- else if (ff_tor.data[k].ff_param[2] == 180.0)
- dihedraltypes[i].params[1] = -1.0;
- else {
- printf(" Non planar phi0 for %s %s %s %s\n",
- potential_types[0],potential_types[1],
- potential_types[2],potential_types[3]);
- dihedraltypes[i].params[1] = 0.0;
- }
- dihedraltypes[i].params[2] = ff_tor.data[k].ff_param[1];
- }
- if (forcefield & FF_TYPE_OPLSAA) {
- for (j=0; j < 4; j++)
- dihedraltypes[i].params[j] = ff_tor.data[k].ff_param[j];
- }
- if (forcefield & FF_TYPE_CLASS2) {
- for (j=0; j < 6; j++)
- dihedraltypes[i].params[j] = ff_tor.data[k].ff_param[j];
- }
- }
-
- if (forcefield & FF_TYPE_CLASS2) {
- get_equivs(4,potential_types,equiv_types);
- if (pflag > 2) {
- printf(" Using equivalences for linear 4 body cross terms %s %s %s %s -> %s %s %s %s\n",
- potential_types[0],potential_types[1],
- potential_types[2],potential_types[3],
- equiv_types[0],equiv_types[1],
- equiv_types[2],equiv_types[3]);
- }
-
- for (j=0; j < 8; j++)
- dihedraltypes[i].endbonddihedral_cross_term[j] = 0.0;
- for (j=0; j < 4; j++)
- dihedraltypes[i].midbonddihedral_cross_term[j] = 0.0;
- for (j=0; j < 8; j++)
- dihedraltypes[i].angledihedral_cross_term[j] = 0.0;
- for (j=0; j < 3; j++)
- dihedraltypes[i].angleangledihedral_cross_term[j] = 0.0;
- for (j=0; j < 3; j++)
- dihedraltypes[i].bond13_cross_term[j] = 0.0;
-
- rab = get_r0(dihedraltypes[i].types[0],dihedraltypes[i].types[1]);
- rbc = get_r0(dihedraltypes[i].types[1],dihedraltypes[i].types[2]);
- rcd = get_r0(dihedraltypes[i].types[2],dihedraltypes[i].types[3]);
- tabc = get_t0(dihedraltypes[i].types[0],
- dihedraltypes[i].types[1],
- dihedraltypes[i].types[2]);
-
- tbcd = get_t0(dihedraltypes[i].types[1],
- dihedraltypes[i].types[2],
- dihedraltypes[i].types[3]);
-
- dihedraltypes[i].endbonddihedral_cross_term[6] = rab;
- dihedraltypes[i].endbonddihedral_cross_term[7] = rcd;
- dihedraltypes[i].midbonddihedral_cross_term[3] = rbc;
- dihedraltypes[i].angledihedral_cross_term[6] = tabc;
- dihedraltypes[i].angledihedral_cross_term[7] = tbcd;
- dihedraltypes[i].angleangledihedral_cross_term[1] = tabc;
- dihedraltypes[i].angleangledihedral_cross_term[2] = tbcd;
- dihedraltypes[i].bond13_cross_term[1] = rab;
- dihedraltypes[i].bond13_cross_term[2] = rcd;
-
- backwards = 0;
- k = find_match(4,potential_types,ff_endbontor,&backwards);
- if (k < 0) {
- k = find_match(4,equiv_types,ff_endbontor,&backwards);
- }
- if (k < 0) {
- printf(" Unable to find endbonddihedral data for %s %s %s %s\n",
- potential_types[0],potential_types[1],
- potential_types[2],potential_types[3]);
- condexit(17);
- } else {
- if (backwards) {
- dihedraltypes[i].endbonddihedral_cross_term[0] =
- ff_endbontor.data[k].ff_param[3];
- dihedraltypes[i].endbonddihedral_cross_term[1] =
- ff_endbontor.data[k].ff_param[4];
- dihedraltypes[i].endbonddihedral_cross_term[2] =
- ff_endbontor.data[k].ff_param[5];
- dihedraltypes[i].endbonddihedral_cross_term[3] =
- ff_endbontor.data[k].ff_param[0];
- dihedraltypes[i].endbonddihedral_cross_term[4] =
- ff_endbontor.data[k].ff_param[1];
- dihedraltypes[i].endbonddihedral_cross_term[5] =
- ff_endbontor.data[k].ff_param[2];
- } else {
- dihedraltypes[i].endbonddihedral_cross_term[0] =
- ff_endbontor.data[k].ff_param[0];
- dihedraltypes[i].endbonddihedral_cross_term[1] =
- ff_endbontor.data[k].ff_param[1];
- dihedraltypes[i].endbonddihedral_cross_term[2] =
- ff_endbontor.data[k].ff_param[2];
- dihedraltypes[i].endbonddihedral_cross_term[3] =
- ff_endbontor.data[k].ff_param[3];
- dihedraltypes[i].endbonddihedral_cross_term[4] =
- ff_endbontor.data[k].ff_param[4];
- dihedraltypes[i].endbonddihedral_cross_term[5] =
- ff_endbontor.data[k].ff_param[5];
- }
- }
- backwards = 0;
- k = find_match(4,potential_types,ff_midbontor,&backwards);
- if (k < 0) {
- k = find_match(4,equiv_types,ff_midbontor,&backwards);
- }
- if (k < 0) {
- printf(" Unable to find midbonddihedral data for %s %s %s %s\n",
- potential_types[0],potential_types[1],
- potential_types[2],potential_types[3]);
- condexit(18);
- } else {
- dihedraltypes[i].midbonddihedral_cross_term[0] =
- ff_midbontor.data[k].ff_param[0];
- dihedraltypes[i].midbonddihedral_cross_term[1] =
- ff_midbontor.data[k].ff_param[1];
- dihedraltypes[i].midbonddihedral_cross_term[2] =
- ff_midbontor.data[k].ff_param[2];
- }
-
- backwards = 0;
- k = find_match(4,potential_types,ff_angtor,&backwards);
- if (k < 0) {
- k = find_match(4,equiv_types,ff_angtor,&backwards);
- }
- if (k < 0) {
- printf(" Unable to find angledihedral data for %s %s %s %s\n",
- potential_types[0],potential_types[1],
- potential_types[2],potential_types[3]);
- condexit(19);
- } else {
- if (backwards) {
- dihedraltypes[i].angledihedral_cross_term[0] =
- ff_angtor.data[k].ff_param[3];
- dihedraltypes[i].angledihedral_cross_term[1] =
- ff_angtor.data[k].ff_param[4];
- dihedraltypes[i].angledihedral_cross_term[2] =
- ff_angtor.data[k].ff_param[5];
- dihedraltypes[i].angledihedral_cross_term[3] =
- ff_angtor.data[k].ff_param[0];
- dihedraltypes[i].angledihedral_cross_term[4] =
- ff_angtor.data[k].ff_param[1];
- dihedraltypes[i].angledihedral_cross_term[5] =
- ff_angtor.data[k].ff_param[2];
- } else {
- dihedraltypes[i].angledihedral_cross_term[0] =
- ff_angtor.data[k].ff_param[0];
- dihedraltypes[i].angledihedral_cross_term[1] =
- ff_angtor.data[k].ff_param[1];
- dihedraltypes[i].angledihedral_cross_term[2] =
- ff_angtor.data[k].ff_param[2];
- dihedraltypes[i].angledihedral_cross_term[3] =
- ff_angtor.data[k].ff_param[3];
- dihedraltypes[i].angledihedral_cross_term[4] =
- ff_angtor.data[k].ff_param[4];
- dihedraltypes[i].angledihedral_cross_term[5] =
- ff_angtor.data[k].ff_param[5];
- }
- }
- backwards = 0;
- k = find_match(4,potential_types,ff_angangtor,&backwards);
- if (k < 0) {
- k = find_match(4,equiv_types,ff_angangtor,&backwards);
- }
- if (k < 0) {
- printf(" Unable to find angleangledihedral data for %s %s %s %s\n",
- potential_types[0],potential_types[1],
- potential_types[2],potential_types[3]);
- condexit(20);
- } else {
- dihedraltypes[i].angleangledihedral_cross_term[0] =
- ff_angangtor.data[k].ff_param[0];
- }
- cp_type = quo_cp();
- if ((cp_type >= 0) &&
- ((dihedraltypes[i].types[0] == cp_type) ||
- (dihedraltypes[i].types[1] == cp_type) ||
- (dihedraltypes[i].types[2] == cp_type) ||
- (dihedraltypes[i].types[3] == cp_type) )) {
- backwards = 0;
- k = find_match(4,potential_types,ff_bonbon13,&backwards);
- if (k < 0) {
- k = find_match(4,equiv_types,ff_bonbon13,&backwards);
- }
- if (k < 0) {
- printf(" Unable to find bond13 data for %s %s %s %s\n",
- potential_types[0],potential_types[1],
- potential_types[2],potential_types[3]);
- condexit(21);
- } else {
- dihedraltypes[i].bond13_cross_term[0] =
- ff_bonbon13.data[k].ff_param[0];
- }
- }
- }
- }
-
- if (pflag > 2) {
- printf("\n Dihedral Types and Parameters\n");
- for (i=0; i < no_dihedral_types; i++) {
- for (j=0; j < 4; j++)
- printf(" %-3s",atomtypes[dihedraltypes[i].types[j]].potential);
- for (j=0; j < 6; j++)
- printf(" %8.4f",dihedraltypes[i].params[j]);
- printf("\n");
- }
-
- if (forcefield & FF_TYPE_CLASS2) {
-
- printf("\n EndBondDihedral Types and Parameters\n");
- for (i=0; i < no_dihedral_types; i++) {
- for (j=0; j < 4; j++)
- printf(" %-3s",atomtypes[dihedraltypes[i].types[j]].potential);
- for (j=0; j < 8; j++)
- printf(" %8.4f",dihedraltypes[i].endbonddihedral_cross_term[j]);
- printf("\n");
- }
- printf("\n MidBondDihedral Types and Parameters\n");
- for (i=0; i < no_dihedral_types; i++) {
- for (j=0; j < 4; j++)
- printf(" %-3s",atomtypes[dihedraltypes[i].types[j]].potential);
- for (j=0; j < 4; j++)
- printf(" %8.4f",dihedraltypes[i].midbonddihedral_cross_term[j]);
- printf("\n");
- }
-
- printf("\n AngleDihedral Types and Parameters\n");
- for (i=0; i < no_dihedral_types; i++) {
- for (j=0; j < 4; j++)
- printf(" %-3s",atomtypes[dihedraltypes[i].types[j]].potential);
- for (j=0; j < 8; j++)
- printf(" %8.4f",dihedraltypes[i].angledihedral_cross_term[j]);
- printf("\n");
- }
-
- printf("\n AngleAngleDihedral Types and Parameters\n");
- for (i=0; i < no_dihedral_types; i++) {
- for (j=0; j < 4; j++)
- printf(" %-3s",atomtypes[dihedraltypes[i].types[j]].potential);
- for (j=0; j < 3; j++)
- printf(" %8.4f",dihedraltypes[i].angleangledihedral_cross_term[j]);
- printf("\n");
- }
-
- printf("\n Bond13 Types and Parameters\n");
-
- for (i=0; i < no_dihedral_types; i++) {
- for (j=0; j < 4; j++)
- printf(" %-3s",atomtypes[dihedraltypes[i].types[j]].potential);
- for (j=0; j < 3; j++)
- printf(" %8.4f",dihedraltypes[i].bond13_cross_term[j]);
- printf("\n");
- }
- }
- }
-
-
- /**********************************************************************/
- /* */
- /* Find parameters for oop types */
- /* */
- /* This is the most complicated of all the types because the */
- /* the class I oop is actually an improper torsion and does */
- /* not have the permutation symmetry of a well defined oop */
- /* The net result is that if one does not find the current */
- /* atom type ordering in the forcefield file then one must try each */
- /* of the next permutations (6 in total) and when a match is found */
- /* the program must go back and rearrange the oop type AND the atom */
- /* ordering in the oop lists for those with the current type */
- /* */
- /* The Class II oop types are easier but also tedious since the */
- /* program has to try all permutations of the a c and d atom */
- /* types to find a match. A special routine is used to do this. */
- /* */
- /* Fortunately, there are typically few oop types */
- /* */
- /**********************************************************************/
-
- if (forcefield & FF_TYPE_CLASS1) {
- for (i=0; i < no_oop_types; i++) {
- for (j=0; j < 3; j++) ooptypes[i].params[j] = 0.0;
- for (j=0; j < 4; j++)
- strncpy(potential_types[j],
- atomtypes[ooptypes[i].types[j]].potential,5);
-
- k = find_improper_body_data(potential_types,ff_oop,&rearrange);
- if (k < 0) {
- get_equivs(5,potential_types,equiv_types);
-
- if (pflag > 2) {
- printf(" Using equivalences for oop %s %s %s %s -> %s %s %s %s\n",
- potential_types[0],potential_types[1],
- potential_types[2],potential_types[3],
- equiv_types[0],equiv_types[1],
- equiv_types[2],equiv_types[3]);
- }
- k = find_improper_body_data(equiv_types,ff_oop,&rearrange);
- }
- if (k < 0) {
- printf(" Unable to find oop data for %s %s %s %s\n",
- potential_types[0],
- potential_types[1],potential_types[2],potential_types[3]);
- condexit(22);
- } else {
- ooptypes[i].params[0] = ff_oop.data[k].ff_param[0];
- if (ff_oop.data[k].ff_param[2] == 0.0)
- ooptypes[i].params[1] = 1.0;
- else if (ff_oop.data[k].ff_param[2] == 180.0)
- ooptypes[i].params[1] = -1.0;
- else {
- printf(" Non planar phi0 for %s %s %s %s\n",
- potential_types[0],potential_types[1],
- potential_types[2],potential_types[3]);
- ooptypes[i].params[1] = 0.0;
- }
- ooptypes[i].params[2] = ff_oop.data[k].ff_param[1];
- if (rearrange > 0) rearrange_improper(i,rearrange);
- }
- }
- }
-
- if (forcefield & FF_TYPE_CLASS2) {
- for (i=0; i < no_oop_types; i++) {
- for (j=0; j < 3; j++)
- ooptypes[i].params[j] = 0.0;
- for (j=0; j < 4; j++)
- strncpy(potential_types[j],
- atomtypes[ooptypes[i].types[j]].potential,5);
- k = find_trigonal_body_data(potential_types,ff_oop);
- if (k < 0) {
- get_equivs(5,potential_types,equiv_types);
- if (pflag > 2) {
- printf(" Using equivalences for oop %s %s %s %s -> %s %s %s %s\n",
- potential_types[0],potential_types[1],
- potential_types[2],potential_types[3],
- equiv_types[0],equiv_types[1],
- equiv_types[2],equiv_types[3]);
- }
- k = find_trigonal_body_data(equiv_types,ff_oop);
- }
- if (k < 0) {
- printf(" Unable to find oop data for %s %s %s %s\n",
- potential_types[0],
- potential_types[1],potential_types[2],potential_types[3]);
- condexit(23);
- } else {
- for (j=0; j < 2; j++)
- ooptypes[i].params[j] = ff_oop.data[k].ff_param[j];
- }
- }
- }
-
- if (pflag > 2) {
- printf("\n OOP Types and Parameters\n");
- for (i=0; i < no_oop_types; i++) {
- for (j=0; j < 4; j++)
- printf(" %-3s",atomtypes[ooptypes[i].types[j]].potential);
- for (j=0; j < 3; j++)
- printf(" %8.4f",ooptypes[i].params[j]);
- printf("\n");
- }
- }
-
-
- /**********************************************************************/
- /* */
- /* Find parameters for angleangle types (Class II only) */
- /* */
- /* This is somewhat complicated in that one set of four types */
- /* a b c d has three angleangle combinations so for each type */
- /* the program needs to find three sets of parameters by */
- /* progressively looking for data for different permutations of */
- /* a c and d */
- /* */
- /**********************************************************************/
-
- if (forcefield & FF_TYPE_CLASS2) {
-
- for (i=0; i < no_oop_types; i++) {
-
- for (j=0; j < 6; j++) ooptypes[i].angleangle_params[j] = 0.0;
-
- for (j=0; j < 4; j++)
- strncpy(potential_types[j],
- atomtypes[ooptypes[i].types[j]].potential,5);
-
-
- tabc = get_t0(ooptypes[i].types[0],
- ooptypes[i].types[1],
- ooptypes[i].types[2]);
-
- tabd = get_t0(ooptypes[i].types[0],
- ooptypes[i].types[1],
- ooptypes[i].types[3]);
- tcbd = get_t0(ooptypes[i].types[2],
- ooptypes[i].types[1],
-
- ooptypes[i].types[3]);
-
- ooptypes[i].angleangle_params[3] = tabc;
- ooptypes[i].angleangle_params[4] = tcbd;
- ooptypes[i].angleangle_params[5] = tabd;
-
- k = find_angleangle_data(potential_types,ff_angang,kloc);
- if (k < 0) {
- get_equivs(5,potential_types,equiv_types);
- if (pflag > 2) {
- printf(" Using equivalences for angleangle %s %s %s %s -> %s %s %s %s\n",
- potential_types[0],potential_types[1],
- potential_types[2],potential_types[3],
- equiv_types[0],equiv_types[1],
- equiv_types[2],equiv_types[3]);
- k = find_angleangle_data(equiv_types,ff_angang,kloc);
- }
- }
- if (k < 0) {
- printf(" Unable to find angleangle data for %s %s %s %s\n",
- potential_types[0],
- potential_types[1],potential_types[2],potential_types[3]);
- condexit(24);
- } else {
- for (j=0; j < 3; j++) {
- if (kloc[j] > -1)
- ooptypes[i].angleangle_params[j] = ff_angang.data[kloc[j]].ff_param[0];
- }
- }
- }
-
- for (i=0; i < no_angleangle_types; i++) {
- for (j=0; j < 6; j++) angleangletypes[i].params[j] = 0.0;
- for (j=0; j < 4; j++)
- strncpy(potential_types[j],
- atomtypes[angleangletypes[i].types[j]].potential,5);
-
- tabc = get_t0(angleangletypes[i].types[0],
- angleangletypes[i].types[1],
- angleangletypes[i].types[2]);
- tabd = get_t0(angleangletypes[i].types[0],
- angleangletypes[i].types[1],
- angleangletypes[i].types[3]);
- tcbd = get_t0(angleangletypes[i].types[2],
- angleangletypes[i].types[1],
- angleangletypes[i].types[3]);
-
- angleangletypes[i].params[3] = tabc;
- angleangletypes[i].params[4] = tcbd;
- angleangletypes[i].params[5] = tabd;
-
- k = find_angleangle_data(potential_types,ff_angang,kloc);
- if (k < 0) {
- get_equivs(5,potential_types,equiv_types);
- if (pflag > 2) {
- printf("Using equivalences for angleangle %s %s %s %s -> %s %s %s %s\n",
- potential_types[0],potential_types[1],
- potential_types[2],potential_types[3],
- equiv_types[0],equiv_types[1],
- equiv_types[2],equiv_types[3]);
- }
- k = find_angleangle_data(equiv_types,ff_angang,kloc);
- }
- if (k < 0) {
- printf(" Unable to find angleangle data for %s %s %s %s\n",
- potential_types[0],
- potential_types[1],potential_types[2],potential_types[3]);
- condexit(25);
- } else {
- for (j=0; j < 3; j++) {
- if (kloc[j] > -1)
- angleangletypes[i].params[j] =
- ff_angang.data[kloc[j]].ff_param[0];
- }
- }
- }
- if (pflag > 2) {
- printf("\n AngleAngle Types and Parameters\n");
- for (i=0; i < no_oop_types; i++) {
- for (j=0; j < 4; j++)
- printf(" %-3s",atomtypes[ooptypes[i].types[j]].potential);
- for (j=0; j < 6; j++)
- printf(" %8.4f",ooptypes[i].angleangle_params[j]);
- printf("\n");
- }
- for (i=0; i < no_angleangle_types; i++) {
- for (j=0; j < 4; j++)
- printf(" %-3s",atomtypes[angleangletypes[i].types[j]].potential);
- for (j=0; j < 6; j++) printf(" %8.4f",angleangletypes[i].params[j]);
- printf("\n");
- }
- }
- }
-}
-
-int find_improper_body_data(char types1[][5],struct FrcFieldItem item,
- int *rearrange_ptr)
-{
- int k,backwards;
- char mirror_types[4][5];
-
- backwards = 0;
-
- /* a b c d */
-
- *rearrange_ptr = 0;
- k = find_match(4,types1,item,&backwards);
- if (k >= 0) return k;
-
- /* a b d c */
-
- *rearrange_ptr = 1;
- strncpy(mirror_types[0],types1[0],5);
- strncpy(mirror_types[1],types1[1],5);
- strncpy(mirror_types[2],types1[3],5);
- strncpy(mirror_types[3],types1[2],5);
- k = find_match(4,mirror_types,item,&backwards);
- if (k >= 0) return k;
-
- /* d b a c */
-
- *rearrange_ptr = 2;
- strncpy(mirror_types[0],types1[3],5);
- strncpy(mirror_types[2],types1[0],5);
- strncpy(mirror_types[3],types1[2],5);
- k = find_match(4,mirror_types,item,&backwards);
- if (k >= 0) return k;
-
- /* d b c a */
-
- *rearrange_ptr = 3;
- strncpy(mirror_types[2],types1[2],5);
- strncpy(mirror_types[3],types1[0],5);
- k = find_match(4,mirror_types,item,&backwards);
- if (k >= 0) return k;
-
- /* c b a d */
-
- *rearrange_ptr = 4;
- strncpy(mirror_types[0],types1[2],5);
- strncpy(mirror_types[2],types1[0],5);
- strncpy(mirror_types[3],types1[3],5);
- k = find_match(4,mirror_types,item,&backwards);
- if (k >= 0) return k;
-
- /* c b d a */
-
- *rearrange_ptr = 5;
- strncpy(mirror_types[2],types1[3],5);
- strncpy(mirror_types[3],types1[0],5);
- k = find_match(4,mirror_types,item,&backwards);
- return k;
-}
-
-void rearrange_improper(int ooptype,int rearrange)
-{
- int i,j,temp[4];
-
- for (i=0; i < 4; i++) temp[i] = ooptypes[ooptype].types[i];
-
- switch (rearrange) {
- case 1:
- ooptypes[ooptype].types[0] = temp[0];
- ooptypes[ooptype].types[2] = temp[3];
- ooptypes[ooptype].types[3] = temp[2];
- for (i=0; i < total_no_oops; i++) {
- if (oops[i].type == ooptype) {
- for (j=0; j < 4; j++) temp[j] = oops[i].members[j];
- oops[i].members[2] = temp[3];
- oops[i].members[3] = temp[2];
- }
- }
- break;
- case 2:
- ooptypes[ooptype].types[0] = temp[3];
- ooptypes[ooptype].types[2] = temp[0];
- ooptypes[ooptype].types[3] = temp[2];
- for (i=0; i < total_no_oops; i++) {
- if (oops[i].type == ooptype) {
- for (j=0; j < 4; j++) temp[j] = oops[i].members[j];
- oops[i].members[0] = temp[3];
- oops[i].members[2] = temp[0];
- oops[i].members[3] = temp[2];
- }
- }
- break;
- case 3:
- ooptypes[ooptype].types[0] = temp[3];
- ooptypes[ooptype].types[2] = temp[2];
- ooptypes[ooptype].types[3] = temp[0];
- for (i=0; i < total_no_oops; i++) {
- if (oops[i].type == ooptype) {
- for (j=0; j < 4; j++) temp[j] = oops[i].members[j];
- oops[i].members[0] = temp[3];
- oops[i].members[2] = temp[2];
- oops[i].members[3] = temp[0];
- }
- }
- break;
- case 4:
- ooptypes[ooptype].types[0] = temp[2];
- ooptypes[ooptype].types[2] = temp[0];
- ooptypes[ooptype].types[3] = temp[3];
- for (i=0; i < total_no_oops; i++) {
- if (oops[i].type == ooptype) {
- for (j=0; j < 4; j++) temp[j] = oops[i].members[j];
- oops[i].members[0] = temp[2];
- oops[i].members[2] = temp[0];
- oops[i].members[3] = temp[3];
- }
- }
- break;
- case 5:
- ooptypes[ooptype].types[0] = temp[2];
- ooptypes[ooptype].types[2] = temp[3];
- ooptypes[ooptype].types[3] = temp[0];
- for (i=0; i < total_no_oops; i++) {
- if (oops[i].type == ooptype) {
- for (j=0; j < 4; j++) temp[j] = oops[i].members[j];
- oops[i].members[0] = temp[2];
- oops[i].members[2] = temp[3];
- oops[i].members[3] = temp[0];
- }
- }
- break;
- default:
- break;
- }
-}
-
-int find_trigonal_body_data(char types1[][5],struct FrcFieldItem item)
-{
- int k,backwards;
- char mirror_types[4][5];
-
- backwards = -1;
-
- /* a b c d */
-
- k = find_match(4,types1,item,&backwards);
- if (k >= 0) return k;
-
- /* a b d c */
-
- strncpy(mirror_types[0],types1[0],5);
- strncpy(mirror_types[1],types1[1],5);
- strncpy(mirror_types[2],types1[3],5);
- strncpy(mirror_types[3],types1[2],5);
- k = find_match(4,mirror_types,item,&backwards);
- if (k >= 0) return k;
-
- /* d b a c */
-
- strncpy(mirror_types[0],types1[3],5);
- strncpy(mirror_types[2],types1[0],5);
- strncpy(mirror_types[3],types1[2],5);
- k = find_match(4,mirror_types,item,&backwards);
- if (k >= 0) return k;
-
- /* d b c a */
-
- strncpy(mirror_types[2],types1[2],5);
- strncpy(mirror_types[3],types1[0],5);
- k = find_match(4,mirror_types,item,&backwards);
- if (k >= 0) return k;
- /* c b a d */
-
- strncpy(mirror_types[0],types1[2],5);
- strncpy(mirror_types[2],types1[0],5);
- strncpy(mirror_types[3],types1[3],5);
- k = find_match(4,mirror_types,item,&backwards);
- if (k >= 0) return k;
-
- /* c b d a */
-
- strncpy(mirror_types[2],types1[3],5);
- strncpy(mirror_types[3],types1[0],5);
- k = find_match(4,mirror_types,item,&backwards);
- return k;
-}
-
-int find_angleangle_data(char types1[][5],struct FrcFieldItem item,int kloc[3])
-{
- int k,backwards = -1;
- char mirror_types[4][5];
-
- strncpy(mirror_types[1],types1[1],5);
-
- /* go for first parameter a b c d or d b c a */
-
- k = find_match(4,types1,item,&backwards);
- if (k < 0) {
- strncpy(mirror_types[0],types1[3],5);
- strncpy(mirror_types[2],types1[2],5);
- strncpy(mirror_types[3],types1[0],5);
- k = find_match(4,mirror_types,item,&backwards);
- }
- kloc[0] = k;
-
- /* go for second parameter d b a c or c b a d */
-
- strncpy(mirror_types[0],types1[3],5);
- strncpy(mirror_types[2],types1[0],5);
- strncpy(mirror_types[3],types1[2],5);
- k = find_match(4,mirror_types,item,&backwards);
- if (k < 0) {
- strncpy(mirror_types[0],types1[2],5);
- strncpy(mirror_types[3],types1[3],5);
- k = find_match(4,mirror_types,item,&backwards);
- }
- kloc[1] = k;
-
- /* go for third parameter a b d c or c b d a */
-
- strncpy(mirror_types[0],types1[0],5);
- strncpy(mirror_types[2],types1[3],5);
- strncpy(mirror_types[3],types1[2],5);
- k = find_match(4,mirror_types,item,&backwards);
- if (k < 0) {
- strncpy(mirror_types[0],types1[2],5);
- strncpy(mirror_types[3],types1[0],5);
- k = find_match(4,mirror_types,item,&backwards);
- }
- kloc[2] = k;
- k = 0;
- if ((kloc[0] < 0) && (kloc[1] < 0) && (kloc[2] < 0)) k = -1;
- return k;
-}
-
-int find_match(int n, char types1[][5],struct FrcFieldItem item,int
- *backwards_ptr)
-{
- int k,match;
-
- match = 0;
- k=0;
-
- /* Try for an exact match (no wildcards) first */
-
- while (!match && (k < item.entries)) {
- if (match_types(n, 0,types1,item.data[k].ff_types,backwards_ptr) == 1)
- match = 1;
- else
- k++;
- }
-
- /* Try again - allow wildcard matching */
-
- if (!match) {
- k=0;
- while (!match && (k < item.entries)) {
- if (match_types(n,1,types1,item.data[k].ff_types,backwards_ptr) == 1)
- match = 1;
- else
- k++;
- }
- }
- if (match) return k;
- else return -1;
-}
-
-int match_types(int n,int wildcard,char types1[][5],char types2[][5],
- int *backwards_ptr)
-{
- int k,match;
-
- /* Routine to match short arrays of characters strings which contain
- atom potential types. The arrays range from 1 to 4 (VDW or equivalences,
- bond, angle, dihedrals or oops). There are potentially four ways the
- arrays can match: exact match (forwards), exact match when one array is
- run backwards (backwards), forwards with wildcard character match allowed
- (forwards *) and finally backwards with wildcard character match
- (backwards *). If the variable, backwards (pointed by backwards_ptr)
- is -1, then the backwards options are not to be used (such when
- matching oop types)
- */
-
-
- if (wildcard == 0) {
-
- /* forwards */
-
- k=0;
- match = 1;
- while (match && (k < n)) {
- if (strncmp(types1[k],types2[k],5) == 0)
- k++;
- else
- match = 0;
- }
- } else {
-
- /* forwards * */
-
- k=0;
-
- match = 1;
- while (match && (k < n)) {
- if ((strncmp(types1[k],types2[k],5) == 0) ||
- (types2[k][0] == '*'))
- k++;
- else
- match = 0;
- }
- }
-
- if (match) {
- *backwards_ptr = 0;
- return 1;
- }
- if ((n < 2) || (*backwards_ptr == -1)) return 0;
-
- if (wildcard == 0) {
-
- /* backwards */
-
- k=0;
- match = 1;
- while (match && (k < n)) {
- if (strncmp(types1[n-k-1],types2[k],5) == 0)
- k++;
- else
- match = 0;
- }
- } else {
-
- /* backwards * */
-
- k=0;
- match = 1;
- while (match && (k < n)) {
- if ((strncmp(types1[n-k-1],types2[k],5) == 0) ||
- (types2[k][0] == '*') )
- k++;
- else
- match = 0;
- }
- }
-
- if (match) {
- *backwards_ptr = 1;
- return 1;
- } else return 0;
-}
-
-double get_r0(int typei,int typej)
-{
- int k,match;
- double r;
-
- k=0;
- match=0;
- r = 0.0;
-
- while (!match && (k < no_bond_types)) {
- if (((typei == bondtypes[k].types[0]) &&
- (typej == bondtypes[k].types[1])) ||
- ((typej == bondtypes[k].types[0]) &&
- (typei == bondtypes[k].types[1])) ) {
- r = bondtypes[k].params[0];
- match = 1;
- } else k++;
- }
-
- if (match == 0)
- printf(" Unable to find r0 for types %d %d\n",typei,typej);
- return r;
-}
-
-double get_t0(int typei,int typej,int typek)
-{
- int k,match;
- double theta;
-
- k=0;
- match=0;
- theta = 0.0;
-
- while (!match && (k < no_angle_types)) {
- if (((typei == angletypes[k].types[0]) &&
- (typej == angletypes[k].types[1]) &&
- (typek == angletypes[k].types[2])) ||
- ((typek == angletypes[k].types[0]) &&
- (typej == angletypes[k].types[1]) &&
- (typei == angletypes[k].types[2])) ) {
- theta = angletypes[k].params[0];
- match = 1;
- } else k++;
- }
-
- if (match == 0)
- printf(" Unable to find t0 for types %d %d %d\n",
- typei,typej,typek);
- return theta;
-}
-
-int quo_cp()
-{
- char cp[] = "cp ";
- int i,type,found;
-
- i = 0;
- type = -1;
- found = 0;
-
- while (!found && (i < no_atom_types)) {
- if (strncmp(atomtypes[i].potential,cp,2) == 0) {
- found = 1;
- type = i;
- } else i++;
- }
-
- return type;
-}
-
-void get_equivs(int ic,char potential_types[][5],char equiv_types[][5])
-{
- int i,k;
- switch (ic) {
- case 1:
- k = find_equiv_type(potential_types[0]);
- if (k > -1) strncpy(equiv_types[0],equivalence.data[k].ff_types[1],5);
- break;
-
- case 2:
- for (i=0; i < 2; i++) {
- k = find_equiv_type(potential_types[i]);
- if (k > -1) strncpy(equiv_types[i],equivalence.data[k].ff_types[2],5);
- }
- break;
- case 3:
- for (i=0; i < 3; i++) {
- k = find_equiv_type(potential_types[i]);
- if (k > -1) strncpy(equiv_types[i],equivalence.data[k].ff_types[3],5);
- }
- break;
- case 4:
- for (i=0; i < 4; i++) {
- k = find_equiv_type(potential_types[i]);
- if (k > -1) strncpy(equiv_types[i],equivalence.data[k].ff_types[4],5);
- }
- break;
-
- case 5:
- for (i=0; i < 4; i++) {
- k = find_equiv_type(potential_types[i]);
- if (k > -1)
- strncpy(equiv_types[i],equivalence.data[k].ff_types[5],5);
- }
- break;
- default:
- printf(" Requesting equivalences of unsupported type: %d\n",ic);
- condexit(26);
- break;
- }
- return;
-}
-
-int find_equiv_type(char potential_type[5])
-{
- int j,k,match;
-
- j = -1;
- k = 0;
- match = 0;
-
- while (!match && (k < equivalence.entries)) {
- if (strncmp(potential_type,
- equivalence.data[k].ff_types[0],5) == 0) {
- match = 1;
- j = k;
- } else {
- k++;
- }
- }
- if (j < 0)
- printf(" Unable to find equivalent type for %s\n",potential_type);
- return j;
-}
diff --git a/tools/msi2lmp/src/InitializeItems.c b/tools/msi2lmp/src/InitializeItems.c
deleted file mode 100644
index 4df9fd0f1075c218182991ad1bac45aed50991ef..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/src/InitializeItems.c
+++ /dev/null
@@ -1,140 +0,0 @@
-/*
-* This function fills in the keyword field, the number of members for each
-* item and the number of parameters for each item
-*
-*/
-
-#include "msi2lmp.h"
-#include "Forcefield.h"
-
-#include <string.h>
-
-void InitializeItems(void)
-{
- /* ATOM TYPES */
- strcpy(ff_atomtypes.keyword,"#atom_types");
- ff_atomtypes.number_of_members = 1;
- ff_atomtypes.number_of_parameters = 1;
-
- /* EQUIVALENCE */
-
- strcpy(equivalence.keyword,"#equivalence");
- equivalence.number_of_members = 6;
- equivalence.number_of_parameters = 0;
-
- /* NON-BOND */
-
- strcpy(ff_vdw.keyword,"#nonbond");
- ff_vdw.number_of_members = 1;
- ff_vdw.number_of_parameters = 2;
-
- /* BOND */
-
- ff_bond.number_of_members = 2;
- if (forcefield & (FF_TYPE_CLASS1|FF_TYPE_OPLSAA)) {
- strcpy(ff_bond.keyword,"#quadratic_bond");
- ff_bond.number_of_parameters = 2;
- }
-
- if (forcefield & FF_TYPE_CLASS2) {
- strcpy(ff_bond.keyword,"#quartic_bond");
- ff_bond.number_of_parameters = 4;
- }
-
- /* MORSE */
-
- if (forcefield & FF_TYPE_CLASS1) {
- ff_morse.number_of_members = 2;
- strcpy(ff_morse.keyword,"#morse_bond");
- ff_morse.number_of_parameters = 3;
- }
-
- /* ANGLE */
-
- ff_ang.number_of_members = 3;
- if (forcefield & (FF_TYPE_CLASS1|FF_TYPE_OPLSAA)) {
- strcpy(ff_ang.keyword,"#quadratic_angle");
- ff_ang.number_of_parameters = 2;
- }
-
- if (forcefield & FF_TYPE_CLASS2) {
- strcpy(ff_ang.keyword,"#quartic_angle");
- ff_ang.number_of_parameters = 4;
- }
-
- /* TORSION */
-
- ff_tor.number_of_members = 4;
- if (forcefield & (FF_TYPE_CLASS1|FF_TYPE_OPLSAA)) {
- strcpy(ff_tor.keyword,"#torsion_1");
- ff_tor.number_of_parameters = 3;
- }
-
- if (forcefield & FF_TYPE_CLASS2) {
- strcpy(ff_tor.keyword,"#torsion_3");
- ff_tor.number_of_parameters = 6;
- }
-
- /* OOP */
-
- ff_oop.number_of_members = 4;
- if (forcefield & (FF_TYPE_CLASS1|FF_TYPE_OPLSAA)) {
- strcpy(ff_oop.keyword,"#out_of_plane");
- ff_oop.number_of_parameters = 3;
- }
-
- if (forcefield & FF_TYPE_CLASS2) {
- strcpy(ff_oop.keyword,"#wilson_out_of_plane");
- ff_oop.number_of_parameters = 2;
- }
-
- if (forcefield & FF_TYPE_CLASS2) {
- /* BOND-BOND */
-
- strcpy(ff_bonbon.keyword,"#bond-bond");
- ff_bonbon.number_of_members = 3;
- ff_bonbon.number_of_parameters = 1;
-
- /* BOND-ANGLE */
-
- strcpy(ff_bonang.keyword,"#bond-angle");
- ff_bonang.number_of_members = 3;
- ff_bonang.number_of_parameters = 2;
-
- /* ANGLE-TORSION */
-
- strcpy(ff_angtor.keyword,"#angle-torsion_3");
- ff_angtor.number_of_members = 4;
- ff_angtor.number_of_parameters = 6;
-
- /* ANGLE-ANGLE-TORSION */
-
- strcpy(ff_angangtor.keyword,"#angle-angle-torsion_1");
- ff_angangtor.number_of_members = 4;
- ff_angangtor.number_of_parameters = 1;
-
- /* END-BOND-TORSION */
-
- strcpy(ff_endbontor.keyword,"#end_bond-torsion_3");
- ff_endbontor.number_of_members = 4;
- ff_endbontor.number_of_parameters = 6;
-
- /* MID-BOND-TORSION */
-
- strcpy(ff_midbontor.keyword,"#middle_bond-torsion_3");
- ff_midbontor.number_of_members = 4;
- ff_midbontor.number_of_parameters = 3;
-
- /* ANGLE-ANGLE */
-
- strcpy(ff_angang.keyword,"#angle-angle");
- ff_angang.number_of_members = 4;
- ff_angang.number_of_parameters = 1;
-
- /* BOND-BOND-1-3 */
-
- strcpy(ff_bonbon13.keyword,"#bond-bond_1_3");
- ff_bonbon13.number_of_members = 4;
- ff_bonbon13.number_of_parameters = 1;
- }
-}
diff --git a/tools/msi2lmp/src/MakeLists.c b/tools/msi2lmp/src/MakeLists.c
deleted file mode 100644
index 7062931c895c3ea255cbacdd01153aaac2215919..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/src/MakeLists.c
+++ /dev/null
@@ -1,774 +0,0 @@
-
-#include "msi2lmp.h"
-
-#include <stdlib.h>
-#include <string.h>
-
-static int count_bonds();
-static int count_angles();
-static int count_dihedrals();
-static int count_oops();
-static int count_angle_angles();
-
-static void build_bonds_list();
-static void build_angles_list();
-static void build_dihedrals_list();
-static void build_oops_list();
-static void build_angleangles_list();
-
-static void build_atomtypes_list();
-static void build_bondtypes_list();
-static void build_angletypes_list();
-static void build_dihedraltypes_list();
-static void build_ooptypes_list();
-static void build_angleangletypes_list();
-
-static void swap_ints(int *,int *);
-static void bubble_sort(int, int *, int *);
-
-void MakeLists()
-{
-
- total_no_bonds = count_bonds();
- total_no_angles = count_angles();
- total_no_dihedrals = count_dihedrals();
- total_no_oops = count_oops();
- total_no_angle_angles = count_angle_angles();
-
-
- atomtypes = (struct AtomTypeList *)calloc(MAX_ATOM_TYPES,
- sizeof(struct AtomTypeList));
- if (atomtypes == NULL) {
- fprintf(stderr,"Trouble allocating memory for atomtypes list - Exiting\n");
- exit(1);
- }
-
- build_atomtypes_list();
-
-
- if (total_no_bonds > 0) {
- bonds = (struct BondList *)calloc(total_no_bonds,sizeof(struct BondList));
- if (bonds == NULL) {
- fprintf(stderr,"Trouble allocating memory for bonds list - Exiting\n");
- exit(1);
- }
-
- build_bonds_list();
-
- bondtypes = (struct BondTypeList *)calloc(MAX_BOND_TYPES,
- sizeof(struct BondTypeList));
- if (bondtypes == NULL) {
- fprintf(stderr,"Trouble allocating memory for bondtypes list - Exiting\n");
- exit(1);
- }
-
- build_bondtypes_list();
- }
-
- if (total_no_angles > 0) {
- angles = (struct AngleList *)calloc(total_no_angles,
- sizeof(struct AngleList));
- if (angles == NULL) {
- fprintf(stderr,"Trouble allocating memory for angles list - Exiting\n");
- exit(1);
- }
-
- build_angles_list();
-
- angletypes = (struct AngleTypeList *)calloc(MAX_ANGLE_TYPES,
- sizeof(struct AngleTypeList));
- if (angletypes == NULL) {
- fprintf(stderr,"Trouble allocating memory for angletypes list - Exiting\n");
- exit(1);
- }
-
- build_angletypes_list();
- }
-
- if (total_no_dihedrals > 0) {
-
- dihedrals = (struct DihedralList *)calloc(total_no_dihedrals,
- sizeof(struct DihedralList));
- if (dihedrals == NULL) {
- fprintf(stderr,"Trouble allocating memory for dihedrals list - Exiting\n");
- exit(1);
- }
-
- build_dihedrals_list();
-
- dihedraltypes = (struct DihedralTypeList *)calloc(MAX_DIHEDRAL_TYPES,
- sizeof(struct DihedralTypeList));
- if (dihedraltypes == NULL) {
- fprintf(stderr,"Trouble allocating memory for dihedraltypes list - Exiting\n");
- exit(1);
- }
-
- build_dihedraltypes_list();
- }
-
- if (total_no_oops > 0) {
- oops = (struct OOPList *)calloc(total_no_oops,sizeof(struct OOPList));
- if (oops == NULL) {
- fprintf(stderr,"Trouble allocating memory for oops list - Exiting\n");
- exit(1);
- }
- build_oops_list();
-
- ooptypes = (struct OOPTypeList *)calloc(MAX_OOP_TYPES,
- sizeof(struct OOPTypeList));
- if (ooptypes == NULL) {
- fprintf(stderr,"Trouble allocating memory for ooptypes list - Exiting\n");
- exit(1);
- }
-
- build_ooptypes_list();
- }
-
- if ((forcefield & FF_TYPE_CLASS2) && (total_no_angle_angles > 0)) {
-
- angleangles = (struct AngleAngleList *)calloc(total_no_angle_angles,
- sizeof(struct AngleAngleList));
-
- if (angleangles == NULL) {
- fprintf(stderr,"Trouble allocating memory for angleangles list - Exiting\n");
- exit(1);
- }
- build_angleangles_list();
-
- angleangletypes = (struct AngleAngleTypeList *)calloc(MAX_ANGLEANGLE_TYPES,
- sizeof(struct AngleAngleTypeList));
- if (angleangletypes == NULL) {
- fprintf(stderr,"Trouble allocating memory for angleangletypes list - Exiting\n");
- exit(1);
- }
- build_angleangletypes_list();
- }
-
-
- if (pflag > 2) {
- int i;
- fprintf(stderr,"Atom Types\n N Potential\n");
- for (i=0; i < no_atom_types; i++) {
- fprintf(stderr," %d %s\n",i,atomtypes[i].potential);
- }
-
- fprintf(stderr,"Atoms\n");
- for (i=0; i < total_no_atoms; i++) {
- fprintf(stderr,"Atom %3d %2d %-5s %7.4f %9.6f %9.6f %9.6f\n",
- i,atoms[i].type,atoms[i].potential,atoms[i].q,
- atoms[i].x[0],atoms[i].x[1],atoms[i].x[2]);
- }
-
- if (total_no_bonds > 0) {
- fprintf(stderr,"Bond Types\n");
- for (i=0; i < no_bond_types; i++) {
- fprintf(stderr," %d %d %d %-s %-s\n",i,bondtypes[i].types[0],
- bondtypes[i].types[1],
- atomtypes[bondtypes[i].types[0]].potential,
- atomtypes[bondtypes[i].types[1]].potential);
- }
-
- fprintf(stderr,"Bonds\n N Type I J\n");
- for (i=0; i < total_no_bonds; i++) {
- fprintf(stderr," %d %d %d %d\n",i,bonds[i].type,
- bonds[i].members[0],
- bonds[i].members[1]);
- }
- }
-
- if (total_no_angles > 0) {
- fprintf(stderr,"Angle Types\n");
- for (i=0; i < no_angle_types; i++) {
- fprintf(stderr," %d %d %d %d %-s %-s %-s\n",i,angletypes[i].types[0],
- angletypes[i].types[1],angletypes[i].types[2],
- atomtypes[angletypes[i].types[0]].potential,
- atomtypes[angletypes[i].types[1]].potential,
- atomtypes[angletypes[i].types[2]].potential);
- }
-
- fprintf(stderr,"Angles\n N Type I J K\n");
- for (i=0; i < total_no_angles; i++) {
- fprintf(stderr," %d %d %d %d %d\n",i,angles[i].type,
- angles[i].members[0],
- angles[i].members[1],
- angles[i].members[2]);
- }
- }
-
- if (total_no_dihedrals > 0) {
- fprintf(stderr,"Dihedral Types\n");
- for (i=0; i < no_dihedral_types; i++) {
- fprintf(stderr," %d %d %d %d %d %-s %-s %-s %-s\n",i,
- dihedraltypes[i].types[0],
- dihedraltypes[i].types[1],
- dihedraltypes[i].types[2],
- dihedraltypes[i].types[3],
- atomtypes[dihedraltypes[i].types[0]].potential,
- atomtypes[dihedraltypes[i].types[1]].potential,
- atomtypes[dihedraltypes[i].types[2]].potential,
- atomtypes[dihedraltypes[i].types[3]].potential);
- }
-
- fprintf(stderr,"Dihedrals\n N Type I J K L\n");
- for (i=0; i < total_no_dihedrals; i++) {
- fprintf(stderr," %d %d %d %d %d %d\n",i,dihedrals[i].type,
- dihedrals[i].members[0],
- dihedrals[i].members[1],
- dihedrals[i].members[2],
- dihedrals[i].members[3]);
- }
- }
-
- if (total_no_oops > 0) {
- fprintf(stderr,"Oop Types\n");
- for (i=0; i < no_oop_types; i++) {
- fprintf(stderr," %d %d %d %d %d %-s %-s %-s %-s\n",i,
- ooptypes[i].types[0],
- ooptypes[i].types[1],
- ooptypes[i].types[2],
- ooptypes[i].types[3],
- atomtypes[ooptypes[i].types[0]].potential,
- atomtypes[ooptypes[i].types[1]].potential,
- atomtypes[ooptypes[i].types[2]].potential,
- atomtypes[ooptypes[i].types[3]].potential);
- }
-
- fprintf(stderr,"Oops\n N Type I J K L\n");
- for (i=0; i < total_no_oops; i++) {
- fprintf(stderr," %d %d %d %d %d %d\n",i,oops[i].type,
- oops[i].members[0],
- oops[i].members[1],
- oops[i].members[2],
- oops[i].members[3]);
- }
- }
-
- if ((forcefield & FF_TYPE_CLASS2) & (total_no_angle_angles > 0)) {
-
- fprintf(stderr,"Angleangle Types\n");
- for (i=0; i < no_angleangle_types; i++) {
- fprintf(stderr," %d %d %d %d %d %-s %-s %-s %-s\n",i,
- angleangletypes[i].types[0],
- angleangletypes[i].types[1],
- angleangletypes[i].types[2],
- angleangletypes[i].types[3],
- atomtypes[angleangletypes[i].types[0]].potential,
- atomtypes[angleangletypes[i].types[1]].potential,
- atomtypes[angleangletypes[i].types[2]].potential,
- atomtypes[angleangletypes[i].types[3]].potential);
- }
- fprintf(stderr,"AngleAngles\n N Type I J K L\n");
- for (i=0; i < total_no_angle_angles; i++) {
- fprintf(stderr," %d %d %d %d %d %d\n",i,angleangles[i].type,
- angleangles[i].members[0],
- angleangles[i].members[1],
- angleangles[i].members[2],
- angleangles[i].members[3]);
- }
- }
- }
-
- if (pflag > 1) {
- fprintf(stderr,"\n");
- fprintf(stderr," Number of bonds, types = %7d %3d\n",
- total_no_bonds,no_bond_types);
- fprintf(stderr," Number of angles, types = %7d %3d\n",
- total_no_angles, no_angle_types);
- fprintf(stderr," Number of dihedrals, types = %7d %3d\n",
- total_no_dihedrals, no_dihedral_types);
- fprintf(stderr," Number of out-of-planes, types = %7d %3d\n",
- total_no_oops, no_oop_types);
- if (forcefield & FF_TYPE_CLASS2)
- fprintf(stderr," Number of Angle Angle Terms, types = %7d %3d\n",
- total_no_angle_angles, no_angleangle_types);
- }
-}
-
-int count_bonds()
-{
- int i,j,n;
-
- for (n=0,i=0; i < total_no_atoms; i++) {
- for (j=0; j < atoms[i].no_connect; j++) {
- if (i < atoms[i].conn_no[j]) n++;
- }
- }
- return n;
-}
-
-void build_bonds_list()
-{
- int i,j,n;
-
- for (n=0,i=0; i < total_no_atoms; i++) {
- for (j=0; j < atoms[i].no_connect; j++) {
- if (i < atoms[i].conn_no[j]) {
- bonds[n ].type = 0;
- bonds[n ].members[0] = i;
- bonds[n++].members[1] = atoms[i].conn_no[j];
- }
- }
- }
- return;
-}
-
-int count_angles()
-{
- int i,j,k,n;
-
- for (n=0,j=0; j < total_no_atoms; j++) {
- if (atoms[j].no_connect > 1) {
- for (i=0; i < atoms[j].no_connect-1; i++) {
- for (k=i+1; k < atoms[j].no_connect; k++) {
- n++;
- }
- }
- }
- }
- return n;
-}
-
-void build_angles_list()
-{
- int i,j,k,n;
-
- for (n=0,j=0; j < total_no_atoms; j++) {
- if (atoms[j].no_connect > 1) {
- for (i=0; i < atoms[j].no_connect-1; i++) {
- for (k=i+1; k < atoms[j].no_connect; k++) {
- angles[n ].type = 0;
- angles[n ].members[0] = atoms[j].conn_no[i];
- angles[n ].members[1] = j;
- angles[n++].members[2] = atoms[j].conn_no[k];
- }
- }
- }
- }
- return;
-}
-
-int count_dihedrals()
-{
- int i,j,k,l,n;
- int ii,kk,ll;
-
- for (n=0,j=0; j < total_no_atoms; j++) {
- if (atoms[j].no_connect > 1) {
- for (kk=0; kk < atoms[j].no_connect; kk++) {
- k = atoms[j].conn_no[kk];
- if (atoms[k].no_connect > 1) {
- if (j < k) {
- for (ii=0; ii < atoms[j].no_connect; ii++) {
- i = atoms[j].conn_no[ii];
- if (i != k) {
- for (ll=0; ll < atoms[k].no_connect; ll++) {
- l = atoms[k].conn_no[ll];
- if (l != j) n++;
- }
- }
- }
- }
- }
- }
- }
- }
- return n;
-}
-
-void build_dihedrals_list()
-{
- int i,j,k,l,n;
- int ii,kk,ll;
-
- for (n=0,j=0; j < total_no_atoms; j++) {
- if (atoms[j].no_connect > 1) {
- for (kk=0; kk < atoms[j].no_connect; kk++) {
- k = atoms[j].conn_no[kk];
- if (atoms[k].no_connect > 1) {
- if (j < k) {
- for (ii=0; ii < atoms[j].no_connect; ii++) {
- i = atoms[j].conn_no[ii];
- if (i != k) {
- for (ll=0; ll < atoms[k].no_connect; ll++) {
- l = atoms[k].conn_no[ll];
- if (l != j) {
- dihedrals[n ].type = 0;
- dihedrals[n ].members[0] = i;
- dihedrals[n ].members[1] = j;
- dihedrals[n ].members[2] = k;
- dihedrals[n++].members[3] = l;
- }
- }
- }
- }
- }
- }
- }
- }
- }
- return;
-}
-
-int
-count_oops()
-{
- int j,n;
-
- for (n=0,j=0; j < total_no_atoms; j++) {
- if (atoms[j].no_connect == 3) n++;
- }
- return n;
-}
-
-void build_oops_list()
-{
- int j,n;
-
- for (n=0,j=0; j < total_no_atoms; j++) {
-
- if (atoms[j].no_connect == 3) {
- oops[n ].type = 0;
- oops[n ].members[0] = atoms[j].conn_no[0];
- oops[n ].members[1] = j;
- oops[n ].members[2] = atoms[j].conn_no[1];
- oops[n++].members[3] = atoms[j].conn_no[2];
- }
- }
- return;
-}
-
-int count_angle_angles()
-{
- int num_triples[10] = {0,0,0,4,10,20,35,56,84,120};
- int j,n;
-
- for (n=0,j=0; j < total_no_atoms; j++) {
- n += num_triples[atoms[j].no_connect-1];
- }
- return n;
-}
-
-void build_angleangles_list()
-{
- int i,j,k,l,nc,n;
-
- for (n=0,j=0; j < total_no_atoms; j++) {
- nc = atoms[j].no_connect;
- if (nc > 3) {
- for (i=0; i < nc-2; i++) {
- for (k=i+1; k < nc-1; k++) {
- for (l=k+1; l < nc; l++) {
- angleangles[n].type = 0;
- angleangles[n ].members[0] = atoms[j].conn_no[i];
- angleangles[n ].members[1] = j;
- angleangles[n ].members[2] = atoms[j].conn_no[k];
- angleangles[n++].members[3] = atoms[j].conn_no[l];
- }
- }
- }
- }
- }
- return;
-}
-
-
-void build_atomtypes_list()
-{
- int j,k,n,match,atom_type=0;
-
- strncpy(atomtypes[0].potential,atoms[0].potential,5);
- atoms[0].type = 0;
-
- atomtypes[0].no_connect = atoms[0].no_connect;
-
- for (n=1,j=1; j < total_no_atoms; j++) {
- match = 0;
- k = 0;
- while (!match && (k < n)) {
- if (strncmp(atomtypes[k].potential,atoms[j].potential,5) == 0) {
- match = 1;
- atom_type = k;
- if (atomtypes[k].no_connect != atoms[j].no_connect) {
- if (pflag > 0) fprintf(stderr," WARNING inconsistent # of connects on atom %d type %s\n",j,
- atomtypes[k].potential);
- }
- } else k++;
- }
- if (match == 0) {
- atom_type = n;
- atomtypes[n].no_connect = atoms[j].no_connect;
- strncpy(atomtypes[n++].potential,atoms[j].potential,5);
- }
- if (n >= MAX_ATOM_TYPES) {
- fprintf(stderr,"Too many atom types (> 100) - error\n");
- exit(1);
- }
- atoms[j].type = atom_type;
- }
- no_atom_types = n;
- return;
-}
-
-void build_bondtypes_list() {
- int j,k,n,match,bond_type=0;
- int typei,typej;
-
- for (n=0,j=0; j < total_no_bonds; j++) {
- typei = atoms[bonds[j].members[0]].type;
- typej = atoms[bonds[j].members[1]].type;
- if (typej < typei) {
- swap_ints(&typei,&typej);
- swap_ints(&bonds[j].members[0],&bonds[j].members[1]);
- }
-
- match = 0;
- k = 0;
- while (!match && (k < n)) {
- if ((typei == bondtypes[k].types[0]) &&
- (typej == bondtypes[k].types[1])) {
- match = 1;
- bond_type = k;
- } else k++;
- }
- if (match == 0) {
- bond_type = n;
- bondtypes[n ].types[0] = typei;
- bondtypes[n++].types[1] = typej;
- }
- if (n >= MAX_BOND_TYPES) {
- fprintf(stderr,"Too many bond types (> 200) - error\n");
- exit(1);
- }
-
- bonds[j].type = bond_type;
- }
- no_bond_types = n;
- return;
-}
-
-void build_angletypes_list()
-{
- int j,k,n,match,angle_type=0;
- int typei,typej,typek;
-
- for (n=0,j=0; j < total_no_angles; j++) {
- typei = atoms[angles[j].members[0]].type;
- typej = atoms[angles[j].members[1]].type;
- typek = atoms[angles[j].members[2]].type;
- if (typek < typei) {
- swap_ints(&typei,&typek);
- swap_ints(&angles[j].members[0],&angles[j].members[2]);
- }
-
- match = 0;
- k = 0;
- while (!match && (k < n)) {
- if ((typei == angletypes[k].types[0]) &&
- (typej == angletypes[k].types[1]) &&
- (typek == angletypes[k].types[2])) {
- match = 1;
- angle_type = k;
- } else k++;
- }
- if (match == 0) {
- angle_type = n;
- angletypes[n ].types[0] = typei;
- angletypes[n ].types[1] = typej;
- angletypes[n++].types[2] = typek;
- }
- if (n >= MAX_ANGLE_TYPES) {
- fprintf(stderr,"Too many angle types (> 300) - error\n");
- exit(1);
- }
- angles[j].type = angle_type;
- }
- no_angle_types = n;
- return;
-}
-
-void build_dihedraltypes_list()
-{
- int j,k,n,match,dihedral_type=0;
- int typei,typej,typek,typel;
-
- for (n=0,j=0; j < total_no_dihedrals; j++) {
- typei = atoms[dihedrals[j].members[0]].type;
- typej = atoms[dihedrals[j].members[1]].type;
- typek = atoms[dihedrals[j].members[2]].type;
- typel = atoms[dihedrals[j].members[3]].type;
- if ((typek < typej) || ((typej == typek) && (typel < typei))) {
- swap_ints(&typej,&typek);
- swap_ints(&dihedrals[j].members[1],&dihedrals[j].members[2]);
- swap_ints(&typei,&typel);
- swap_ints(&dihedrals[j].members[0],&dihedrals[j].members[3]);
- }
-
- match = 0;
- k = 0;
- while (!match && (k < n)) {
- if ((typei == dihedraltypes[k].types[0]) &&
- (typej == dihedraltypes[k].types[1]) &&
- (typek == dihedraltypes[k].types[2]) &&
- (typel == dihedraltypes[k].types[3])) {
- match = 1;
- dihedral_type = k;
- } else k++;
- }
- if (match == 0) {
- dihedral_type = n;
- dihedraltypes[n ].types[0] = typei;
- dihedraltypes[n ].types[1] = typej;
- dihedraltypes[n ].types[2] = typek;
- dihedraltypes[n++].types[3] = typel;
- }
- if (n >= MAX_DIHEDRAL_TYPES) {
- fprintf(stderr,"Too many dihedral types (> 400) - error\n");
- exit(1);
- }
- dihedrals[j].type = dihedral_type;
- }
- no_dihedral_types = n;
- return;
-}
-
-void build_ooptypes_list()
-{
- int j,k,n,match,oop_type=0;
- int temp_types[3],temp_pos[3];
- int typei,typej,typek,typel;
-
- for (n=0,j=0; j < total_no_oops; j++) {
- typei = atoms[oops[j].members[0]].type;
- typej = atoms[oops[j].members[1]].type;
- typek = atoms[oops[j].members[2]].type;
- typel = atoms[oops[j].members[3]].type;
- temp_types[0] = typei;
- temp_types[1] = typek;
- temp_types[2] = typel;
-
- bubble_sort(3,temp_types,temp_pos);
-
- typei = temp_types[0];
- typek = temp_types[1];
- typel = temp_types[2];
- temp_types[0] = oops[j].members[0];
- temp_types[1] = oops[j].members[2];
- temp_types[2] = oops[j].members[3];
- oops[j].members[0] = temp_types[temp_pos[0]];
- oops[j].members[2] = temp_types[temp_pos[1]];
- oops[j].members[3] = temp_types[temp_pos[2]];
-
- match = 0;
- k = 0;
- while (!match && (k < n)) {
- if ((typei == ooptypes[k].types[0]) &&
- (typej == ooptypes[k].types[1]) &&
- (typek == ooptypes[k].types[2]) &&
- (typel == ooptypes[k].types[3])) {
- match = 1;
- oop_type = k;
- } else k++;
- }
- if (match == 0) {
-
- oop_type = n;
- ooptypes[n ].types[0] = typei;
- ooptypes[n ].types[1] = typej;
- ooptypes[n ].types[2] = typek;
- ooptypes[n++].types[3] = typel;
- }
- if (n >= MAX_OOP_TYPES) {
- fprintf(stderr,"Too many oop types (> 400) - error\n");
- exit(1);
- }
- oops[j].type = oop_type;
- }
- no_oop_types = n;
- return;
-}
-
-void build_angleangletypes_list()
-{
- int j,k,n,match,angleangle_type=0;
- int temp_types[3],temp_pos[3];
- int typei,typej,typek,typel;
-
- for (n=0,j=0; j < total_no_angle_angles; j++) {
-
- typei = atoms[angleangles[j].members[0]].type;
- typej = atoms[angleangles[j].members[1]].type;
- typek = atoms[angleangles[j].members[2]].type;
- typel = atoms[angleangles[j].members[3]].type;
-
- temp_types[0] = typei;
- temp_types[1] = typek;
- temp_types[2] = typel;
-
- bubble_sort(3,temp_types,temp_pos);
-
- typei = temp_types[0];
- typek = temp_types[1];
- typel = temp_types[2];
-
- temp_types[0] = angleangles[j].members[0];
- temp_types[1] = angleangles[j].members[2];
- temp_types[2] = angleangles[j].members[3];
-
- angleangles[j].members[0] = temp_types[temp_pos[0]];
- angleangles[j].members[2] = temp_types[temp_pos[1]];
- angleangles[j].members[3] = temp_types[temp_pos[2]];
-
- match = 0;
- k = 0;
- while (!match && (k < n)) {
- if ((typei == angleangletypes[k].types[0]) &&
- (typej == angleangletypes[k].types[1]) &&
- (typek == angleangletypes[k].types[2]) &&
- (typel == angleangletypes[k].types[3])) {
- match = 1;
- angleangle_type = k;
- } else k++;
- }
- if (match == 0) {
- angleangle_type = n;
- angleangletypes[n ].types[0] = typei;
- angleangletypes[n ].types[1] = typej;
- angleangletypes[n ].types[2] = typek;
- angleangletypes[n++].types[3] = typel;
- }
-
- if (n >= MAX_ANGLEANGLE_TYPES) {
- fprintf(stderr,"Too many angleangle types (> 400) - error\n");
- exit(1);
- }
- angleangles[j].type = angleangle_type;
- }
- no_angleangle_types = n;
- return;
-}
-
-void swap_ints(int *i, int *j)
-{
- int temp;
-
- temp = *i;
- *i = *j;
- *j = temp;
-
- return;
-}
-
-void bubble_sort(int n, int *val, int *pos)
-{
- int i,j;
-
- for (i=0; i < n; i++) pos[i] = i;
- for (i=0; i < n-1; i++) {
- for (j=1; j < n; j++) {
- if (val[j] < val[i]) {
- swap_ints(&val[i],&val[j]);
- swap_ints(&pos[i],&pos[j]);
- }
- }
- }
-}
diff --git a/tools/msi2lmp/src/Makefile b/tools/msi2lmp/src/Makefile
deleted file mode 100644
index 26ced8c31a232c4cbbf8a46a2896ddf0ef1e9509..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/src/Makefile
+++ /dev/null
@@ -1,44 +0,0 @@
-
-TARGET = msi2lmp.exe
-
-SRCS = msi2lmp.c \
- ReadCarFile.c \
- ReadMdfFile.c \
- MakeLists.c \
- ReadFrcFile.c \
- InitializeItems.c \
- SearchAndFill.c \
- GetParameters.c \
- CheckLists.c \
- WriteDataFile.c
-
-OBJS = $(SRCS:.c=.o)
-
-HEADERS = msi2lmp.h Forcefield.h
-
-CC = gcc
-CFLAGS = -O -Wall -W -g
-FRCFILE = cvff.frc
-FRCFILE2 = cff91.frc
-README = README
-MKFILE = Makefile
-
-$(TARGET) : $(OBJS)
- $(CC) $(CFLAGS) -o $(TARGET) $(OBJS) -lm
-
-.c.o:
- $(CC) $(CFLAGS) -c $<
-clean:
- rm -f $(OBJS) $(TARGET)
-
-# dependencies
-CheckLists.o: CheckLists.c msi2lmp.h
-GetParameters.o: GetParameters.c msi2lmp.h Forcefield.h
-InitializeItems.o: InitializeItems.c msi2lmp.h Forcefield.h
-MakeLists.o: MakeLists.c msi2lmp.h
-msi2lmp.o: msi2lmp.c msi2lmp.h
-ReadCarFile.o: ReadCarFile.c msi2lmp.h
-ReadFrcFile.o: ReadFrcFile.c msi2lmp.h Forcefield.h
-ReadMdfFile.o: ReadMdfFile.c msi2lmp.h
-SearchAndFill.o: SearchAndFill.c msi2lmp.h Forcefield.h
-WriteDataFile.o: WriteDataFile.c msi2lmp.h Forcefield.h
diff --git a/tools/msi2lmp/src/ReadCarFile.c b/tools/msi2lmp/src/ReadCarFile.c
deleted file mode 100644
index 9a4f0e996bb31a81c84a5d921a3a497d7cbaa1be..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/src/ReadCarFile.c
+++ /dev/null
@@ -1,329 +0,0 @@
-/*
-* This function opens the .car file and extracts coordinate information
-* into the atoms Atom structure
-*/
-
-#include "msi2lmp.h"
-
-#include <stdlib.h>
-#include <string.h>
-#include <math.h>
-
-
-/* ----------------------------------------------------------------------
- set global box params
- assumes boxlo/hi and triclinic tilts are already set
-------------------------------------------------------------------------- */
-
-void set_box(double box[3][3], double *h, double *h_inv)
-{
- h[0] = box[1][0] - box[0][0];
- h[1] = box[1][1] - box[0][1];
- h[2] = box[1][2] - box[0][2];
-
- h_inv[0] = 1.0/h[0];
- h_inv[1] = 1.0/h[1];
- h_inv[2] = 1.0/h[2];
-
- h[3] = box[2][0];
- h[4] = box[2][1];
- h[5] = box[2][2];
- h_inv[3] = -h[3] / (h[1]*h[2]);
- h_inv[4] = (h[3]*h[5] - h[1]*h[4]) / (h[0]*h[1]*h[2]);
- h_inv[5] = -h[5] / (h[0]*h[1]);
-}
-
-
-/* ----------------------------------------------------------------------
- convert triclinic 0-1 lamda coords to box coords for one atom
- x = H lamda + x0;
- lamda and x can point to same 3-vector
-------------------------------------------------------------------------- */
-
-void lamda2x(double *lamda, double *x, double *h, double *boxlo)
-{
- x[0] = h[0]*lamda[0] + h[5]*lamda[1] + h[4]*lamda[2] + boxlo[0];
- x[1] = h[1]*lamda[1] + h[3]*lamda[2] + boxlo[1];
- x[2] = h[2]*lamda[2] + boxlo[2];
-}
-
-/* ----------------------------------------------------------------------
- convert box coords to triclinic 0-1 lamda coords for one atom
- lamda = H^-1 (x - x0)
- x and lamda can point to same 3-vector
-------------------------------------------------------------------------- */
-
-void x2lamda(double *x, double *lamda, double *h_inv, double *boxlo)
-{
- double delta[3];
- delta[0] = x[0] - boxlo[0];
- delta[1] = x[1] - boxlo[1];
- delta[2] = x[2] - boxlo[2];
-
- lamda[0] = h_inv[0]*delta[0] + h_inv[5]*delta[1] + h_inv[4]*delta[2];
- lamda[1] = h_inv[1]*delta[1] + h_inv[3]*delta[2];
- lamda[2] = h_inv[2]*delta[2];
-}
-
-
-void ReadCarFile(void)
-{
- char line[MAX_LINE_LENGTH]; /* Stores lines as they are read in */
- int k,m,n; /* counters */
- int skip; /* lines to skip at beginning of file */
- double lowest, highest; /* temp coordinate finding variables */
- double total_q;
- double sq_c;
- double cos_alpha; /* Added by SLTM Sept 13, 2010 */
- double cos_gamma;
- double sin_gamma;
- double cos_beta;
- double sin_beta;
- double A, B, C;
- double center[3];
- double hmat[6];
- double hinv[6];
- double lamda[3];
-
- /* Open .car file for reading */
-
- sprintf(line,"%s.car",rootname);
- if (pflag > 0) printf(" Reading car file: %s\n",line);
- if( (CarF = fopen(line,"r")) == NULL ) {
- printf("Cannot open %s\n",line);
- exit(33);
- }
-
- /* Determine Number of molecules & atoms */
-
- rewind(CarF);
- no_molecules = -1; /* Set to -1 because counter will be incremented an
- extra time at the end of the file */
-
- fgets(line,MAX_LINE_LENGTH,CarF); /* Read header line */
-
- /* Check for periodicity, if present, read cell constants */
-
- if( strncmp(fgets(line,MAX_LINE_LENGTH,CarF),"PBC=ON",6) == 0) {
- periodic = 1;
- skip = 5; /* Data starts 5 lines from beginning of file */
- fgets(line,MAX_LINE_LENGTH,CarF); /* Comment line */
- fgets(line,MAX_LINE_LENGTH,CarF); /* Date stamp */
- fscanf(CarF,"%*s %lf %lf %lf %lf %lf %lf %*s",
- &pbc[0],&pbc[1],&pbc[2],&pbc[3],&pbc[4],&pbc[5]);
-
- /* Added triclinic flag for non-orthogonal boxes Oct 5, 2010 SLTM */
- if(pbc[3] != 90.0 || pbc[4] != 90.0 || pbc[5] != 90.0) {
- TriclinicFlag = 1;
- } else TriclinicFlag = 0;
- } else {
- periodic = 0;
- skip = 4;
- if (pflag > 1) {
- printf(" %s is not a periodic system\n", rootname);
- printf(" Assigning cell parameters based on coordinates\n");
- }
- fgets(line,MAX_LINE_LENGTH, CarF); /* Comment line */
- fgets(line,MAX_LINE_LENGTH, CarF); /* Date Stamp */
- }
-
- /* First pass through file -- Count molecules */
-
- while(fgets(line,MAX_LINE_LENGTH,CarF) != NULL )
- if( strncmp(line,"end",3) == 0 )
- no_molecules++;
-
- /* Allocate space to keep track of the number of atoms within a molecule */
-
- no_atoms = (int *) calloc(no_molecules,sizeof(int));
- if ( no_atoms == NULL ) {
- printf("Could not allocate memory for no_atoms\n");
- exit(32);
- }
-
- /* Second pass through file -- Count atoms */
-
- rewind(CarF);
- for(n=0; n < skip; n++) /* Skip beginning lines */
- fgets(line,MAX_LINE_LENGTH,CarF);
-
- for(n=0; n < no_molecules; n++)
- while( strncmp(fgets(line,MAX_LINE_LENGTH,CarF),"end",3) )
- no_atoms[n]++;
-
- for( total_no_atoms=0, n=0; n < no_molecules; n++ )
- total_no_atoms += no_atoms[n];
-
- molecule = (struct MoleculeList *) calloc(no_molecules,
- sizeof(struct MoleculeList));
- if (molecule == NULL) {
- printf("Unable to allocate memory for molecule structure\n");
- exit(32);
- }
- molecule[0].start = 0;
- molecule[0].end = no_atoms[0];
- for (n=1; n < no_molecules; n++) {
- molecule[n].start = molecule[n-1].end;
- molecule[n].end = molecule[n].start + no_atoms[n];
- }
-
- /* Allocate space for atoms Atom structures */
-
- atoms = (struct Atom *) calloc(total_no_atoms,sizeof(struct Atom));
- if( atoms == NULL ) {
- printf("Could not allocate memory for AtomList\n");
- exit(32);
- }
-
- /* Third pass through file -- Read+Parse Car File */
- center[0] = center[1] = center[2] = 0.0;
- rewind(CarF);
- for(n=0; n < skip; n++)
- fgets(line,MAX_LINE_LENGTH,CarF);
-
- for(m=0; m < no_molecules; m++) {
- for(k=molecule[m].start; k <
- molecule[m].end; k++) {
-
- atoms[k].molecule = m;
- atoms[k].no = k;
-
- fscanf(CarF,"%s %lf %lf %lf %*s %d %s %s %lf",
- atoms[k].name,
- &(atoms[k].x[0]),
- &(atoms[k].x[1]),
- &(atoms[k].x[2]),
- &(atoms[k].molecule),
- atoms[k].potential,
- atoms[k].element,
- &(atoms[k].q));
-
- atoms[k].x[0] += shift[0];
- atoms[k].x[1] += shift[1];
- atoms[k].x[2] += shift[2];
-
- if (centerflag) {
- center[0] += atoms[k].x[0];
- center[1] += atoms[k].x[1];
- center[2] += atoms[k].x[2];
- }
- }
- fgets(line,MAX_LINE_LENGTH,CarF);
- fgets(line,MAX_LINE_LENGTH,CarF);
-
- } /* End m (molecule) loop */
-
- center[0] /= (double) total_no_atoms;
- center[1] /= (double) total_no_atoms;
- center[2] /= (double) total_no_atoms;
-
- for (total_q=0.0,k=0; k < total_no_atoms; k++)
- total_q += atoms[k].q;
-
- if (pflag > 1) {
- printf(" There are %d atoms in %d molecules in this file\n",
- total_no_atoms,no_molecules);
- printf(" The total charge in the system is %7.3f.\n",total_q);
- }
-
- /* Search coordinates to find lowest and highest for x, y, and z */
-
- if (periodic == 0) {
- /* Added if/else statment STLM Oct 5 2010 */
- if (TriclinicFlag == 0) {
- /* no need to re-center the box, if we use min/max values */
- center[0] = center[1] = center[2] = 0.0;
- for ( k = 0; k < 3; k++) {
- lowest = atoms[0].x[k];
- highest = atoms[0].x[k];
-
- for ( m = 1; m < total_no_atoms; m++) {
- if (atoms[m].x[k] < lowest) lowest = atoms[m].x[k];
- if (atoms[m].x[k] > highest) highest = atoms[m].x[k];
- }
- box[0][k] = lowest - 0.5;
- box[1][k] = highest + 0.5;
- box[2][k] = 0.0;
- }
- } else {
- printf("This tool only works for periodic systems with triclinic boxes");
- exit(32);
- }
-
- } else {
-
- if (TriclinicFlag == 0) {
- for (k=0; k < 3; k++) {
- box[0][k] = -0.5*pbc[k] + center[k] + shift[k];
- box[1][k] = 0.5*pbc[k] + center[k] + shift[k];
- box[2][k] = 0.0;
- }
- } else {
- sq_c = pbc[2]*pbc[2];
- cos_alpha = cos(pbc[3]*PI_180);
- cos_gamma = cos(pbc[5]*PI_180);
- sin_gamma = sin(pbc[5]*PI_180);
- cos_beta = cos(pbc[4]*PI_180);
- sin_beta = sin(pbc[4]*PI_180);
- if (pflag > 2) {
- printf(" pbc[3] %f pbc[4] %f pbc[5] %f\n", pbc[3] ,pbc[4] ,pbc[5]);
- printf(" cos_alpha %f cos_beta %f cos_gamma %f\n", cos_alpha ,cos_beta ,cos_gamma);
- }
- A = pbc[0];
- B = pbc[1];
- C = pbc[2];
-
-
- box[0][0] = -0.5*A + center[0] + shift[0];
- box[1][0] = 0.5*A + center[0] + shift[0];
- box[0][1] = -0.5*B*sin_gamma + center[1] + shift[1];
- box[1][1] = 0.5*B*sin_gamma + center[1] + shift[1];
- box[0][2] = -0.5*sqrt(sq_c * sin_beta*sin_beta - C*(cos_alpha-cos_gamma*cos_beta)/sin_gamma) + center[2] + shift[2];
- box[1][2] = 0.5*sqrt(sq_c * sin_beta*sin_beta - C*(cos_alpha-cos_gamma*cos_beta)/sin_gamma) + center[2] + shift[2];
- box[2][0] = B * cos_gamma; /* This is xy SLTM */
- box[2][1] = C * cos_beta; /* This is xz SLTM */
- box[2][2] = C*(cos_alpha-cos_gamma*cos_beta)/sin_gamma; /* This is yz SLTM */
- }
- }
-
- /* compute image flags */
-
- set_box(box,hmat,hinv);
-
- n = 0;
- for (m = 0; m < total_no_atoms; m++) {
- double tmp;
- int w=0;
-
- x2lamda(atoms[m].x,lamda,hinv,box[0]);
- for (k = 0; k < 3; ++k) {
- tmp = floor(lamda[k]);
- atoms[m].image[k] = tmp;
- lamda[k] -= tmp;
- if (tmp != 0.0) ++w;
- }
- lamda2x(lamda, atoms[m].x,hmat,box[0]);
- if (w > 0) ++n;
- }
-
- /* warn if atoms are outside the box */
- if (n > 0) {
- if (periodic) {
- if (pflag > 1)
- printf(" %d of %d atoms with nonzero image flags\n\n",n,total_no_atoms);
- } else {
- if (iflag == 0 || (pflag > 1))
- printf(" %d of %d atoms outside the box\n\n",n,total_no_atoms);
-
- condexit(32);
- }
- }
-
- /* Close .car file */
-
- if (fclose(CarF) !=0) {
- printf("Error closing %s.car\n", rootname);
- exit(31);
- }
-}
-/* End ReadCarFile() */
diff --git a/tools/msi2lmp/src/ReadFrcFile.c b/tools/msi2lmp/src/ReadFrcFile.c
deleted file mode 100644
index ce22288450b0c763c9f6b02f686ed240955bdbf7..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/src/ReadFrcFile.c
+++ /dev/null
@@ -1,95 +0,0 @@
-/*
-* This routine reads the data from a .frc forcefield file and stores it in
-* dynamically allocated memory. This allows for fast searches of the
-* file.
-*
-*/
-
-#include "msi2lmp.h"
-#include "Forcefield.h"
-
-#include <stdlib.h>
-
-struct FrcFieldItem ff_atomtypes, equivalence, ff_vdw, ff_bond, ff_morse, ff_ang, ff_tor, ff_oop,
- ff_bonbon, ff_bonang, ff_angtor, ff_angangtor, ff_endbontor, ff_midbontor, ff_angang, ff_bonbon13;
-
-
-void ReadFrcFile(void)
-{
- /* Open Forcefield File */
- if ( (FrcF = fopen(FrcFileName,"r")) == NULL ) {
- fprintf(stderr,"Cannot open %s\n", FrcFileName);
- exit(72);
- }
- InitializeItems(); /* sets keywords, number of members and number of
- parameters for each structure */
- /* allocate memory to and search and fill each structure */
-
-
- SearchAndFill(&ff_atomtypes);
- SearchAndFill(&equivalence);
- SearchAndFill(&ff_vdw);
- SearchAndFill(&ff_bond);
- if (forcefield & FF_TYPE_CLASS1) { /* Morse bond terms for class I */
- SearchAndFill(&ff_morse);
- }
- SearchAndFill(&ff_ang);
- SearchAndFill(&ff_tor);
- SearchAndFill(&ff_oop);
-
- if (forcefield & FF_TYPE_CLASS2) { /* Cross terms for class II */
- SearchAndFill(&ff_bonbon);
- SearchAndFill(&ff_bonang);
- SearchAndFill(&ff_angtor);
- SearchAndFill(&ff_angangtor);
- SearchAndFill(&ff_endbontor);
- SearchAndFill(&ff_midbontor);
- SearchAndFill(&ff_bonbon13);
- SearchAndFill(&ff_angang);
- }
- if (pflag > 1) {
-
- fprintf(stderr,"\n Item %s has %d entries\n",
- ff_atomtypes.keyword,ff_atomtypes.entries);
- fprintf(stderr," Item %s has %d entries\n",
- equivalence.keyword,equivalence.entries);
- fprintf(stderr," Item %s has %d entries\n",
- ff_vdw.keyword,ff_vdw.entries);
- fprintf(stderr," Item %s has %d entries\n",
- ff_bond.keyword,ff_bond.entries);
- if (forcefield & FF_TYPE_CLASS1)
- fprintf(stderr," Item %s has %d entries\n",
- ff_morse.keyword,ff_morse.entries);
- fprintf(stderr," Item %s has %d entries\n",
- ff_ang.keyword,ff_ang.entries);
- if (forcefield & FF_TYPE_CLASS2) {
- fprintf(stderr," Item %s has %d entries\n",
- ff_bonbon.keyword,ff_bonbon.entries);
- fprintf(stderr," Item %s has %d entries\n",
- ff_bonang.keyword,ff_bonang.entries);
- }
- fprintf(stderr," Item %s has %d entries\n",
- ff_tor.keyword,ff_tor.entries);
- if (forcefield & FF_TYPE_CLASS2) {
- fprintf(stderr," Item %s has %d entries\n",
- ff_angtor.keyword,ff_angtor.entries);
- fprintf(stderr," Item %s has %d entries\n",
- ff_angangtor.keyword,ff_angangtor.entries);
- fprintf(stderr," Item %s has %d entries\n",
- ff_endbontor.keyword,ff_endbontor.entries);
- fprintf(stderr," Item %s has %d entries\n",
- ff_midbontor.keyword,ff_midbontor.entries);
- fprintf(stderr," Item %s has %d entries\n",
- ff_bonbon13.keyword,ff_bonbon13.entries);
- }
- fprintf(stderr," Item %s has %d entries\n",
- ff_oop.keyword,ff_oop.entries);
- if (forcefield & FF_TYPE_CLASS2) {
- fprintf(stderr," Item %s has %d entries\n",
- ff_angang.keyword,ff_angang.entries);
- }
- fprintf(stderr,"\n");
- }
- fclose(FrcF);
-}
-
diff --git a/tools/msi2lmp/src/ReadMdfFile.c b/tools/msi2lmp/src/ReadMdfFile.c
deleted file mode 100644
index d3bffc175f8896d5404a7290c150de2fe3e275f7..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/src/ReadMdfFile.c
+++ /dev/null
@@ -1,415 +0,0 @@
-/******************************
-*
-* This function opens the .mdf file and extracts connectivity information
-* into the atoms Atom structure. It also updates the charge from the .car
-* file because the charge in the .mdf file has more significant figures.
-*
-*/
-
-#include "msi2lmp.h"
-
-#include <stdlib.h>
-#include <string.h>
-#include <ctype.h>
-
-
-/* Prototype for function to process a single atom
- Returns int that flags end of data file */
-
-static int get_molecule(char line[], int connect_col_no,
- int q_col_no, int *counter);
-
-/* Prototype for function that takes connectivty record as stated in
- .mdf file and fills in any default values */
-static void MakeConnectFullForm(int *counter);
-
-/* prototype for function to clean strange characters out of strings */
-
-static void clean_string(char *);
-
-static int blank_line(char *line)
-{
- while (*line != '\0') {
- if (isalnum((int) *line)) return 0;
- ++line;
- }
- return 1;
-}
-
-void ReadMdfFile(void)
-{
- char line[MAX_LINE_LENGTH]; /* Temporary storage for reading lines */
- char *col_no; /* Pointer to column number stored as char */
- char *col_name; /* Pointer to column name */
- int connect_col_no = 0; /* Column number where connection info begins */
- int q_col_no = 0; /* Column number containg charge information */
- int atom_counter=0; /* Keeps track of current atom number */
-
- int i,j,k,kk,l,n,match,match2,status;
- char *temp_string;
- char *temp_residue;
- char *temp_atom_name;
- char *sptr;
- unsigned char at_end = 0;
-
- /* Open .mdf file for reading */
-
-
- sprintf(line,"%s.mdf",rootname);
- if (pflag > 0) printf(" Reading mdf file: %s\n",line);
- if ((MdfF = fopen(line,"r")) == NULL ) {
- printf("Cannot open %s\n",line);
- exit(41);
- }
-
- while (!at_end) {
-
- sptr = fgets(line,MAX_LINE_LENGTH,MdfF);
-
- if (sptr != NULL) {
-
- clean_string(line);
-
- if (strncmp(line,"#end",4) == 0) {
- at_end = 1;
- } else if (strncmp(line,"@column",7) == 0) {
-
- temp_string = strtok(line," ");
- col_no = strtok(NULL," ");
- col_name = strtok(NULL," ");
- if (strncmp(col_name,"charge",6) == 0) {
- if (strlen(col_name) < 8) {
- q_col_no = atoi(col_no);
- }
- } else if (strncmp(col_name,"connect",7) == 0) {
- connect_col_no = atoi(col_no);
- }
- } else if (strncmp(line,"@molecule",9) == 0) {
-
- if ((q_col_no == 0) | (connect_col_no == 0)) {
- printf("Unable to process molecule without knowing charge\n");
- printf("and connections columns\n");
- exit(42);
- }
- sptr = fgets(line,MAX_LINE_LENGTH,MdfF);
- status = get_molecule(line,connect_col_no,q_col_no,&atom_counter);
- if (status == 0) {
- printf("Trouble reading molecule - exiting\n");
- exit(43);
- }
- }
- } else {
- printf("End of File found or error reading line\n");
- at_end = 1;
- }
- }
-
- /* Next build list of residues for each molecule This will
- facilitate assigning connections numbers as well as figuring
- out bonds, angles, etc. This first loop just figures out the
- number of residues in each molecule and allocates memory to
- store information for each residue. The second loop fills
- in starting and ending atom positions for each residue
- */
-
- temp_string = (char *)calloc(16,sizeof(char));
-
- for (n=0; n < no_molecules; n++) {
- molecule[n].no_residues = 1;
-
- strncpy(temp_string,atoms[molecule[n].start].residue_string,16);
- for (i=molecule[n].start+1; i < molecule[n].end; i++) {
- if (strncmp(temp_string,atoms[i].residue_string,16) != 0) {
- molecule[n].no_residues++;
- strncpy(temp_string,atoms[i].residue_string,16);
- }
- }
-
- molecule[n].residue = (struct ResidueList *)
- calloc(molecule[n].no_residues, sizeof(struct ResidueList));
-
- if (molecule[n].residue == NULL) {
- printf("Unable to allocate memory for residue list - molecule %d\n",n);
- exit(44);
- }
- }
- for (n=0; n < no_molecules; n++) {
- j = 0;
- strncpy(molecule[n].residue[j].name,
- atoms[molecule[n].start].residue_string,16);
-
- molecule[n].residue[j].start = molecule[n].start;
- for (i=molecule[n].start+1; i < molecule[n].end; i++) {
- if (strncmp(molecule[n].residue[j].name,
- atoms[i].residue_string,16) != 0) {
-
- molecule[n].residue[j].end = i;
- molecule[n].residue[++j].start = i;
- strncpy(molecule[n].residue[j].name,atoms[i].residue_string,16);
- }
- }
- molecule[n].residue[j].end = molecule[n].end;
- /*
- printf("Molecule %d has %d residues",n,molecule[n].no_residues);
- for (i=0; i < molecule[n].no_residues; i++) {
- printf(" %s",molecule[n].residue[i].name);
- }
- printf("\n");
- for (i=molecule[n].start; i < molecule[n].end; i++) {
- printf(" atom %d residue %s\n",i,atoms[i].residue_string);
- }
- printf(" residue %s start %d end %d\n",molecule[n].residue[i].name,
- molecule[n].residue[i].start,molecule[n].residue[i].end);
- }
- */
- }
-
- /* Assign atom names in connections[] to corresponding atom numbers */
-
- for (n=0; n < no_molecules; n++) {
- for (j=0; j < molecule[n].no_residues; j++) {
- for (i=molecule[n].residue[j].start; i < molecule[n].residue[j].end;
- i++) {
- for (l=0; l < atoms[i].no_connect; l++) {
- strncpy(temp_string,atoms[i].connections[l],16);
- temp_residue = strtok(temp_string,":");
- temp_atom_name = strtok(NULL,"%");
-
- if (strcmp(temp_residue,molecule[n].residue[j].name) == 0) {
-
- /* atom and connection are part of same residue
- Search names on just that residue */
-
- k = molecule[n].residue[j].start;
- match = 0;
- while (!match && (k < molecule[n].residue[j].end)) {
- if (strcmp(atoms[k].name,temp_atom_name) == 0) {
- atoms[i].conn_no[l] = k;
- match = 1;
- } else
- k++;
- }
- if (match == 0) {
- printf("Unable to resolve atom number of atom %d conn %d string %s:%s\n"
- " Something is wrong in the MDF file\n",
- i,l,temp_residue,temp_atom_name);
- exit(45);
- }
- } else {
-
- /* atom and connection are on different residues
- First find the residue that the connection is
- on then loop over its atoms
- */
-
- k=0;
- match = 0;
- while (!match && (k < molecule[n].no_residues)) {
- if (strcmp(temp_residue,molecule[n].residue[k].name) == 0) {
- kk = molecule[n].residue[k].start;
- match2 = 0;
- while (!match2 && (kk < molecule[n].residue[k].end)) {
- if (strcmp(atoms[kk].name,temp_atom_name) == 0) {
- atoms[i].conn_no[l] = kk;
- match2 = 1;
- } else
- kk++;
- }
- if (match2 == 0) {
- printf("Unable to resolve atom number of atom %d conn %d string %s\n"
- " Something is wrong in the MDF file\n",
- i,l,atoms[i].connections[l]);
- exit(46);
- }
- match = 1;
- } else
- k++;
- }
- if (match == 0) {
- printf("Unable to find residue associated with conn %d %s on atom %d\n"
- " Something is wrong in the MDF file\n", l,atoms[i].connections[l],i);
- exit(47);
- }
- } /* end if */
- } /* l - loop over connections on atom i */
- } /* i - loop on atoms in residue j molecule n */
- } /* j - loop on residues in molecule n */
- } /* n - loop over molecules */
-
- free(temp_string);
- /*
- for (n=0; n < no_molecules; n++) {
-
- printf("Molecule %d has %d residues\n",n,molecule[n].no_residues);
- for (j=0; j < molecule[n].no_residues; j++) {
- printf(" Residue %d named %s\n",j,molecule[n].residue[j].name);
- for (i=molecule[n].residue[j].start; i < molecule[n].residue[j].end;
- i++) {
- printf(" Atom %d type %s connected to ",i,atoms[i].potential);
- for (l=0; l < atoms[i].no_connect; l++) printf(" %d ",
- atoms[i].conn_no[l]);
- printf("\n");
- }
- }
- }
-
- */
-
- /* Close .mdf file */
-
- if (fclose(MdfF) !=0) {
- printf("Error closing %s.car\n", rootname);
- exit(1);
- }
-
-} /* End ReadMdfFile function */
-
-/*--------------------- get_molecule Function-----------------------*/
-
-int get_molecule(char *line, int connect_col_no, int q_col_no,
- int *counter)
-{
- char *cur_field; /* For storing current string token */
- int i; /* Used in loop counters */
- int connect_no; /* Connection number within atom */
- int r_val = 1; /* Return value. 1 = successful
- 0 = EOF encountered */
- /* Loop over atoms */
-
- /* blank line signals end of molecule*/
- while(!blank_line(fgets(line,MAX_LINE_LENGTH,MdfF))) {
- /* while(strlen(fgets(line,MAX_LINE_LENGTH,MdfF)) > 2) { */
-
- clean_string(line);
-
- /* Get atom name */
- cur_field = strtok(line,":");
- sscanf(cur_field, "%s", atoms[*counter].residue_string);
- cur_field = strtok(NULL," ");
- /* Compare atom name with that in .car file */
- if (strcmp(atoms[*counter].name, cur_field)) {
- printf("Names %s from .car file and %s from .mdf file do not match\n",
- atoms[*counter].name, cur_field);
- printf("counter = %d\n",*counter);
- printf("Program Terminating\n");
- exit(4);
- }
-
- /* Skip unwanted fields until charge column, then update charge */
-
- for (i=1; i < q_col_no; i++) strtok(NULL," ");
- cur_field = strtok(NULL, " ");
- atoms[*counter].q = atof(cur_field);
-
- /* Continue skipping unwanted fields until connectivity records begin */
-
- for ( i = (q_col_no + 1); i < connect_col_no; i++) strtok(NULL," ");
-
- /* Process connections */
-
- connect_no = 0; /* reset connections counter */
- while ((cur_field = strtok(NULL," ")) && (connect_no < MAX_CONNECTIONS)) {
- sscanf(cur_field, "%s", atoms[*counter].connections[connect_no++]);
- }
- atoms[*counter].no_connect = connect_no;
- MakeConnectFullForm(counter);
- (*counter)++;
-
- } /* End atom processing loop */
-
- return r_val;
-
-} /* End get_molecule function */
-
-
-
- /*------------------------MakeConnectFullForm Function--------------------*/
-
-void MakeConnectFullForm(int *counter) {
-
- /* This function processes the connection names after all connections
- for an atom have been read in.
- It replaces any short forms that use implied default values
- with the full form connectivity record */
-
- int i; /* Counter for character array */
- int j; /* loop counter */
- char tempname[MAX_STRING]; /* name of connection */
- char tempcell[10]; /* Values from connectivity record */
- char tempsym[5]; /* " " */
- char tempbo[6]; /* " " */
- char *charptr;
-
- for ( j = 0; j < atoms[*counter].no_connect; j++) {
- /* If not full name, make name full */
- if (strchr(atoms[*counter].connections[j],':') == NULL) {
- strcpy(tempname,atoms[*counter].residue_string);
- strcat(tempname,":");
- strcat(tempname,
- atoms[*counter].connections[j]);
- sscanf(tempname, "%s",
- atoms[*counter].connections[j]);
- } else sscanf(atoms[*counter].connections[j], "%s", tempname);
- /* Set cell variables */
-
- i=0;
- charptr = (strchr(tempname,'%'));
- if (charptr != NULL) {
- while ( *charptr!='#' && *charptr!='/' && *charptr!='\000')
- tempcell[i++] = *(charptr++);
- tempcell[i] = '\000';
- } else strcpy(tempcell, "%000");
-
- /* Set symmetry variables
- -- If not 1, cannot handle at this time */
-
- i = 0;
- charptr = (strchr(tempname,'#'));
- if (charptr != NULL) {
- while (*charptr != '/' && *charptr !='\000') {
- tempsym[i++] = *(charptr++);
- if ((i==2) && (tempsym[1] != '1')) {
- printf("Msi2LMP is not equipped to handle symmetry operations\n");
- exit(5);
- }
- }
- tempsym[i] = '\000';
- } else strcpy(tempsym, "#1");
-
- /* Set bond order and record in data structure */
-
- i = 0;
- charptr = strchr(tempname,'/');
- if (charptr != NULL) {
- charptr++;
- while (*charptr != '\000')
- tempbo[i++] = *(charptr++);
- tempbo[i] = '\000';
- } else strcpy(tempbo, "1.0");
-
- atoms[*counter].bond_order[j] = atof(tempbo);
-
- /* Build connection name and store in atoms data structure */
-
- strtok( tempname, "%#/");
- strcat( tempname, tempcell);
- strcat( tempname, tempsym);
- strcat( tempname, "/");
- strcat( tempname, tempbo);
- if (strlen(tempname) > 25) printf("tempname overrun %s\n",tempname);
- sscanf( tempname, "%s", atoms[*counter].connections[j]);
- }/*End for loop*/
-}/* End function MakeNameLong
- */
-
-void clean_string(char *string) {
- int i,n;
- short k;
-
- n = strlen(string);
- for (i=0; i < n; i++) {
- k = (short)string[i];
- if ((k<32) | (k>127)) string[i] = '\0';
- }
-}
-
diff --git a/tools/msi2lmp/src/SearchAndFill.c b/tools/msi2lmp/src/SearchAndFill.c
deleted file mode 100644
index c9ea457d8eef72badad379400984fa3243c187ad..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/src/SearchAndFill.c
+++ /dev/null
@@ -1,225 +0,0 @@
-/****************************
-*
-* This function first allocates memory to the forcefield item
-* structures and then reads parameters from the forcefield file into the
-* allocated memory
-*
-*/
-
-#include "msi2lmp.h"
-#include "Forcefield.h"
-
-#include <stdlib.h>
-#include <string.h>
-#include <ctype.h>
-
-static int blank_line(char *line)
-{
- while (*line != '\0') {
- if (isalnum((int) *line)) return 0;
- ++line;
- }
- return 1;
-}
-
-static unsigned char string_match(char *,char *);
-
-void SearchAndFill(struct FrcFieldItem *item)
-{
- int i,j; /* counters */
- int got_it = 0;
- int ctr = 0;
- long file_pos;
- char line[MAX_LINE_LENGTH] = "empty";
- char *charptr,*status;
-
- /***********************ALLOCATE MEMORY FOR STRUCTURE ********************/
-
- /* Read and discard lines until keyword is found */
-
- rewind(FrcF);
- while (got_it == 0) {
- status = fgets( line, MAX_LINE_LENGTH, FrcF );
- if (status == NULL) {
- fprintf(stderr," Unable to find keyword '%s'\n",item->keyword);
- fprintf(stderr," Check consistency of forcefield name and class \n");
- fprintf(stderr," Exiting....\n");
- exit(1);
- }
- if (line[0] == '#') {
- if (string_match(strtok(line," '\t'("),item->keyword)) got_it = 1;
- }
- /* if (strncmp(line, item->keyword,strlen(item->keyword))==0) got_it = 1; */
- }
-
- file_pos = ftell(FrcF);
-
- /* Count the number of lines until next item is found */
-
- while( strncmp(fgets(line,MAX_LINE_LENGTH,FrcF), "#", 1) != 0 )
- ctr++;
-
- /* Allocate the memory using calloc */
-
- item->data = (struct FrcFieldData *)calloc(ctr, sizeof(struct FrcFieldData));
-
- if (item->data == NULL) {
- fprintf(stderr,"Could not allocate memory to %s\n", item->keyword);
- exit(2);
- }
-
- /********************FILL PARAMETERS AND EQUIVALENCES ********************/
-
- /* Read lines until keyword is found */
-
- fseek(FrcF,file_pos,SEEK_SET);
- strcpy(line,"empty");
-
- /* Read lines until data starts (when !--- is found) */
-
- ctr = 0;
- while ( strncmp(line,"!---", 4) != 0 ) {
- fgets(line, MAX_LINE_LENGTH, FrcF);
- }
-
- /* Get first line of data that isn't commented out */
-
- fgets(line, MAX_LINE_LENGTH, FrcF);
- while (strncmp(line,"!",1) == 0) {
- fgets( line, MAX_LINE_LENGTH, FrcF);
- }
-
- /* Read data into structure */
-
- while( strncmp( line, "#", 1 ) != 0 ) {
-
- float version;
- int reference,replace;
- char atom_types[5][5];
- double parameters[8];
-
- /* version number and reference number */
-
- version = atof(strtok(line, " "));
- reference = atoi(strtok(NULL, " "));
-
- /* equivalences */
-
- for(i = 0; i < item->number_of_members; i++ ) {
- sscanf(strtok(NULL, " "), "%s", atom_types[i]);
- }
-
- /* parameters -- Because of symmetrical terms, bonang, angtor, and
- endbontor have to be treated carefully */
-
- for( i = 0; i < item->number_of_parameters; i++ ) {
- charptr = strtok(NULL, " ");
- if(charptr == NULL) {
- for ( j = i; j < item->number_of_parameters; j++ )
- parameters[j] = parameters[j-i];
- break;
- } else {
- parameters[i] = atof(charptr);
- }
- }
- /* Search for matching sets of atom types.
- If found and the version number is greater, substitute
- the current set of parameters in place of the found set.
- Otherwise, add the current set of parameters to the
- list.
- */
- replace = ctr;
- for (j=0; j < ctr; j++) {
-
- int k=0;
- int match = 1;
- while (match && (k < item->number_of_members)) {
- if (strncmp(item->data[j].ff_types[k],atom_types[k],5) == 0)
- k++;
- else
- match = 0;
- }
- if (match == 1) {
- replace = j;
- break;
- }
- }
- if (replace != ctr) {
- if (version > item->data[replace].ver) {
-
- if (pflag > 1) {
- fprintf(stderr," Using higher version of parameters for");
- fprintf(stderr," %s ",item->keyword);
- for (i=0; i < item->number_of_members; i++)
- fprintf(stderr,"%s ",atom_types[i]);
- fprintf(stderr," version %3.2f\n",version);
- }
-
- item->data[replace].ver = version;
- item->data[replace].ref = reference;
- for (i=0; i < item->number_of_members; i++) {
- strncpy(item->data[replace].ff_types[i],atom_types[i],5);
- }
- for (i=0; i < item->number_of_parameters; i++) {
- item->data[replace].ff_param[i] = parameters[i];
- }
- } else {
- if (pflag > 1) {
- fprintf(stderr," Using higher version of parameters for");
- fprintf(stderr," %s ",item->keyword);
- for (i=0; i < item->number_of_members; i++)
- fprintf(stderr,"%s ",item->data[replace].ff_types[i]);
- fprintf(stderr," version %3.2f\n",item->data[replace].ver);
- }
- }
- } else {
- item->data[ctr].ver = version;
- item->data[ctr].ref = reference;
- for (i=0; i < item->number_of_members; i++) {
- strncpy(item->data[ctr].ff_types[i],atom_types[i],5);
- }
- for (i=0; i < item->number_of_parameters; i++) {
- item->data[ctr].ff_param[i] = parameters[i];
- }
- ctr++;
- }
- fgets( line, MAX_LINE_LENGTH, FrcF);
- /*if blank line encountered, get next */
- while((blank_line(line)) ||
- (strncmp(line,"!",1) == 0)) {
- status = fgets( line, MAX_LINE_LENGTH, FrcF);
- if (status == NULL) break;
- }
- }
- item->entries = ctr;
-
- /*Debugging
- fprintf(stderr,"\n%s\n", item->keyword);
- for(i=0;i<ctr;i++) {
- for(j=0;j<item->number_of_members;j++)
- fprintf(stderr,"%3s ", item->data[i].ff_equiv[j]);
- fprintf(stderr," ");
- for(j=0;j<item->number_of_parameters;j++)
- fprintf(stderr,"%10.5f ",item->data[i].ff_param[j]);
- fprintf(stderr,"\n");
- }
- */
-}
-
-unsigned char string_match(char *string1,char *string2)
-{
- int len1,len2;
-
- len1 = strlen(string1);
- len2 = strlen(string2);
-
- if (len1 != len2) {
- return 0;
- } else {
- if (strncmp(string1,string2,len1) == 0) {
- return 1;
- } else {
- return 0;
- }
- }
-}
diff --git a/tools/msi2lmp/src/WriteDataFile.c b/tools/msi2lmp/src/WriteDataFile.c
deleted file mode 100644
index dbed331889284f1460e9a824f1002760c3635dd0..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/src/WriteDataFile.c
+++ /dev/null
@@ -1,390 +0,0 @@
-/*
-* This function creates and writes the data file to be used with LAMMPS
-*/
-
-#include "msi2lmp.h"
-#include "Forcefield.h"
-
-#include <stdlib.h>
-
-void WriteDataFile(char *nameroot)
-{
- int i,j,k,m;
- char line[MAX_LINE_LENGTH];
- FILE *DatF;
-
- /* Open data file */
-
- sprintf(line,"%s.data",rootname);
- if (pflag > 0) {
- printf(" Writing LAMMPS data file %s.data",rootname);
- if (forcefield & FF_TYPE_CLASS1) puts(" for Class I force field");
- if (forcefield & FF_TYPE_CLASS2) puts(" for Class II force field");
- if (forcefield & FF_TYPE_OPLSAA) puts(" for OPLS-AA force field");
- }
-
- if ((DatF = fopen(line,"w")) == NULL ) {
- printf("Cannot open %s\n",line);
- exit(62);
- }
-
- if (forcefield & (FF_TYPE_CLASS1|FF_TYPE_OPLSAA)) total_no_angle_angles = 0;
-
- fprintf(DatF, "LAMMPS data file from msi2lmp v3.8 for %s\n\n", nameroot);
- fprintf(DatF, " %6d atoms\n", total_no_atoms);
- fprintf(DatF, " %6d bonds\n", total_no_bonds);
- fprintf(DatF, " %6d angles\n",total_no_angles);
- fprintf(DatF, " %6d dihedrals\n", total_no_dihedrals);
- fprintf(DatF, " %6d impropers\n", total_no_oops+total_no_angle_angles);
- fputs("\n",DatF);
-
-
- fprintf(DatF, " %3d atom types\n", no_atom_types);
- if (no_bond_types > 0)
- fprintf(DatF, " %3d bond types\n", no_bond_types);
- if (no_angle_types> 0)
- fprintf(DatF, " %3d angle types\n", no_angle_types);
- if (no_dihedral_types > 0) fprintf (DatF," %3d dihedral types\n",
- no_dihedral_types);
- if (forcefield & FF_TYPE_CLASS1) {
- if (no_oop_types > 0)
- fprintf (DatF, " %3d improper types\n", no_oop_types);
- }
-
- if (forcefield & FF_TYPE_CLASS2) {
- if ((no_oop_types + no_angleangle_types) > 0)
- fprintf (DatF, " %3d improper types\n",
- no_oop_types + no_angleangle_types);
- }
-
- /* Modified by SLTM to print out triclinic box types 10/05/10 - lines 56-68 */
-
- if (TriclinicFlag == 0) {
- fputs("\n",DatF);
- fprintf(DatF, " %15.9f %15.9f xlo xhi\n", box[0][0], box[1][0]);
- fprintf(DatF, " %15.9f %15.9f ylo yhi\n", box[0][1], box[1][1]);
- fprintf(DatF, " %15.9f %15.9f zlo zhi\n", box[0][2], box[1][2]);
- } else {
- fputs("\n",DatF);
- fprintf(DatF, " %15.9f %15.9f xlo xhi\n", box[0][0], box[1][0]);
- fprintf(DatF, " %15.9f %15.9f ylo yhi\n", box[0][1], box[1][1]);
- fprintf(DatF, " %15.9f %15.9f zlo zhi\n", box[0][2], box[1][2]);
- fprintf(DatF, " %15.9f %15.9f %15.9f xy xz yz\n",box[2][0], box[2][1], box[2][2]);
- }
-
- /* MASSES */
-
- fprintf(DatF, "\nMasses\n\n");
- for(k=0; k < no_atom_types; k++)
- fprintf(DatF, " %3d %10.6f\n",k+1,atomtypes[k].mass);
- fputs("\n",DatF);
-
-
- /* COEFFICIENTS */
-
- fprintf(DatF,"Pair Coeffs\n\n");
- for (i=0; i < no_atom_types; i++) {
- fprintf(DatF, " %3i ", i+1);
- for ( j = 0; j < 2; j++)
- fprintf(DatF, "%14.10f ", atomtypes[i].params[j]);
- fputs("\n",DatF);
- }
- fputs("\n",DatF);
-
- if (no_bond_types > 0) {
- m = 0;
- if (forcefield & FF_TYPE_CLASS1) m = 2;
- if (forcefield & FF_TYPE_OPLSAA) m = 2;
- if (forcefield & FF_TYPE_CLASS2) m = 4;
-
- fprintf(DatF,"Bond Coeffs\n\n");
- for (i=0; i < no_bond_types; i++) {
- fprintf(DatF, "%3i ", i+1);
- for ( j = 0; j < m; j++)
- fprintf(DatF, "%10.4f ", bondtypes[i].params[j]);
- fputs("\n",DatF);
- }
- fputs("\n",DatF);
- }
-
- if (no_angle_types > 0) {
- m = 0;
- if (forcefield & FF_TYPE_CLASS1) m = 2;
- if (forcefield & FF_TYPE_OPLSAA) m = 2;
- if (forcefield & FF_TYPE_CLASS2) m = 4;
-
- fprintf(DatF,"Angle Coeffs\n\n");
- for (i=0; i < no_angle_types; i++) {
- fprintf(DatF, "%3i ", i+1);
- for ( j = 0; j < m; j++)
-
- fprintf(DatF, "%10.4f ", angletypes[i].params[j]);
- fputs("\n",DatF);
- }
- fputs("\n",DatF);
- }
-
- if (no_dihedral_types > 0) {
-
- if (forcefield & FF_TYPE_CLASS1) {
-
- fprintf(DatF,"Dihedral Coeffs\n\n");
-
- for (i=0; i < no_dihedral_types; i++)
- fprintf(DatF, "%3i %10.4f %3i %3i\n", i+1,
- dihedraltypes[i].params[0],
- (int) dihedraltypes[i].params[1],
- (int) dihedraltypes[i].params[2]);
-
- } else if (forcefield & FF_TYPE_OPLSAA) {
-
- fprintf(DatF,"Dihedral Coeffs\n\n");
-
- for (i=0; i < no_dihedral_types; i++) {
- fprintf(DatF, "%3i",i+1);
- for ( j = 0; j < 4; j++)
- fprintf(DatF, " %10.4f",dihedraltypes[i].params[j]);
-
- fputs("\n",DatF);
- }
- } else if (forcefield & FF_TYPE_CLASS2) {
-
- fprintf(DatF,"Dihedral Coeffs\n\n");
-
- for (i=0; i < no_dihedral_types; i++) {
- fprintf(DatF, "%3i",i+1);
- for ( j = 0; j < 6; j++)
- fprintf(DatF, " %10.4f",dihedraltypes[i].params[j]);
-
- fputs("\n",DatF);
- }
- }
- fputs("\n",DatF);
- }
-
- if (forcefield & FF_TYPE_CLASS1) {
- if (no_oop_types > 0) {
- /* cvff improper coeffs are: type K0 d n */
- fprintf(DatF,"Improper Coeffs\n\n");
- for (i=0; i < no_oop_types; i++) {
- fprintf(DatF,"%5i %10.4f %3i %3i\n",i+1,
- ooptypes[i].params[0], (int) ooptypes[i].params[1],
- (int) ooptypes[i].params[2]);
- }
- fputs("\n",DatF);
- }
- } else if (forcefield & FF_TYPE_OPLSAA) {
- if (no_oop_types > 0) {
- /* opls improper coeffs are like cvff: type K0 d(=-1) n(=2) */
- fprintf(DatF,"Improper Coeffs\n\n");
- for (i=0; i < no_oop_types; i++) {
- fprintf(DatF,"%5i %10.4f %3i %3i\n",i+1,
- ooptypes[i].params[0], (int) ooptypes[i].params[1],
- (int) ooptypes[i].params[2]);
- }
- fputs("\n",DatF);
- }
- } else if (forcefield & FF_TYPE_CLASS2) {
- if ((no_oop_types + no_angleangle_types) > 0) {
- fprintf(DatF,"Improper Coeffs\n\n");
- for (i=0; i < no_oop_types; i++) {
- fprintf(DatF, "%3i ", i+1);
- for ( j = 0; j < 2; j++)
- fprintf(DatF, "%10.4f ", ooptypes[i].params[j]);
- fputs("\n",DatF);
- }
- for (i=0; i < no_angleangle_types; i++) {
- fprintf(DatF, "%3i ", i+no_oop_types+1);
- for ( j = 0; j < 2; j++)
- fprintf(DatF, "%10.4f ", 0.0);
- fputs("\n",DatF);
- }
- fputs("\n",DatF);
- }
- }
-
- if (forcefield & FF_TYPE_CLASS2) {
-
- if (no_angle_types > 0) {
- fprintf(DatF,"BondBond Coeffs\n\n");
- for (i=0; i < no_angle_types; i++) {
- fprintf(DatF, "%3i ", i+1);
- for ( j = 0; j < 3; j++)
- fprintf(DatF, "%10.4f ", angletypes[i].bondbond_cross_term[j]);
- fputs("\n",DatF);
- }
- fputs("\n",DatF);
-
- fprintf(DatF,"BondAngle Coeffs\n\n");
-
- for (i=0; i < no_angle_types; i++) {
- fprintf(DatF, "%3i ", i+1);
- for ( j = 0; j < 4; j++)
- fprintf(DatF, "%10.4f ",angletypes[i].bondangle_cross_term[j]);
- fputs("\n",DatF);
- }
- fputs("\n",DatF);
- }
-
- if ((no_oop_types+no_angleangle_types) > 0) {
- fprintf(DatF,"AngleAngle Coeffs\n\n");
- for (i=0; i < no_oop_types; i++) {
- fprintf(DatF, "%3i ", i+1);
- for ( j = 0; j < 6; j++)
- fprintf(DatF, "%10.4f ", ooptypes[i].angleangle_params[j]);
- fputs("\n",DatF);
- }
- for (i=0; i < no_angleangle_types; i++) {
- fprintf(DatF, "%3i ", i+no_oop_types+1);
- for ( j = 0; j < 6; j++)
- fprintf(DatF, "%10.4f ", angleangletypes[i].params[j]);
- fputs("\n",DatF);
- }
- fputs("\n",DatF);
- }
-
- if (no_dihedral_types > 0) {
- fprintf(DatF,"AngleAngleTorsion Coeffs\n\n");
- for (i=0; i < no_dihedral_types; i++) {
- fprintf(DatF, "%3i ", i+1);
- for ( j = 0; j < 3; j++)
- fprintf(DatF,"%10.4f ",
- dihedraltypes[i].angleangledihedral_cross_term[j]);
- fputs("\n",DatF);
- }
- fputs("\n",DatF);
-
- fprintf(DatF,"EndBondTorsion Coeffs\n\n");
- for (i=0; i < no_dihedral_types; i++) {
- fprintf(DatF, "%i ", i+1);
- for ( j = 0; j < 8; j++)
- fprintf(DatF, "%10.4f ",
- dihedraltypes[i].endbonddihedral_cross_term[j]);
- fputs("\n",DatF);
- }
- fputs("\n",DatF);
-
- fprintf(DatF,"MiddleBondTorsion Coeffs\n\n");
- for (i=0; i < no_dihedral_types; i++) {
- fprintf(DatF, "%3i ", i+1);
- for ( j = 0; j < 4; j++)
- fprintf(DatF,"%10.4f ",
- dihedraltypes[i].midbonddihedral_cross_term[j]);
- fputs("\n",DatF);
- }
- fputs("\n",DatF);
-
-
- fprintf(DatF,"BondBond13 Coeffs\n\n");
- for (i=0; i < no_dihedral_types; i++) {
- fprintf(DatF, "%3i ", i+1);
- for ( j = 0; j < 3; j++)
- fprintf(DatF, "%10.4f ",
- dihedraltypes[i].bond13_cross_term[j]);
- fputs("\n",DatF);
- }
- fputs("\n",DatF);
-
- fprintf(DatF,"AngleTorsion Coeffs\n\n");
- for (i=0; i < no_dihedral_types; i++) {
- fprintf(DatF, "%3i ", i+1);
- for ( j = 0; j < 8; j++)
- fprintf(DatF, "%10.4f ",
- dihedraltypes[i].angledihedral_cross_term[j]);
- fputs("\n",DatF);
- }
- fputs("\n",DatF);
- }
- }
-
- /*--------------------------------------------------------------------*/
-
- /* ATOMS */
-
- fprintf(DatF, "Atoms\n\n");
- for(k=0; k < total_no_atoms; k++) {
- fprintf(DatF, " %6i %6i %3i %9.6f %15.9f %15.9f %15.9f %3i %3i %3i\n",
- k+1,
- atoms[k].molecule,
- atoms[k].type+1,
- atoms[k].q,
- atoms[k].x[0],
- atoms[k].x[1],
- atoms[k].x[2],
- atoms[k].image[0],
- atoms[k].image[1],
- atoms[k].image[2]);
- }
- fputs("\n",DatF);
-
- /***** BONDS *****/
-
- if (total_no_bonds > 0) {
- fprintf(DatF, "Bonds\n\n");
- for(k=0; k < total_no_bonds; k++)
- fprintf(DatF, "%6i %3i %6i %6i\n",k+1,
- bonds[k].type+1,
- bonds[k].members[0]+1,
- bonds[k].members[1]+1);
- fputs("\n",DatF);
- }
-
- /***** ANGLES *****/
-
- if (total_no_angles > 0) {
- fprintf(DatF, "Angles\n\n");
- for(k=0; k < total_no_angles; k++)
- fprintf(DatF, "%6i %3i %6i %6i %6i\n",k+1,
- angles[k].type+1,
- angles[k].members[0]+1,
- angles[k].members[1]+1,
- angles[k].members[2]+1);
- fputs("\n",DatF);
- }
-
-
- /***** TORSIONS *****/
-
- if (total_no_dihedrals > 0) {
- fprintf(DatF,"Dihedrals\n\n");
- for(k=0; k < total_no_dihedrals; k++)
- fprintf(DatF, "%6i %3i %6i %6i %6i %6i\n",k+1,
- dihedrals[k].type+1,
- dihedrals[k].members[0]+1,
- dihedrals[k].members[1]+1,
- dihedrals[k].members[2]+1,
- dihedrals[k].members[3]+1);
- fputs("\n",DatF);
- }
-
- /***** OUT-OF-PLANES *****/
-
- if (total_no_oops+total_no_angle_angles > 0) {
- fprintf(DatF,"Impropers\n\n");
- for (k=0; k < total_no_oops; k++)
- fprintf(DatF, "%6i %3i %6i %6i %6i %6i \n", k+1,
- oops[k].type+1,
- oops[k].members[0]+1,
- oops[k].members[1]+1,
- oops[k].members[2]+1,
- oops[k].members[3]+1);
- if (forcefield & FF_TYPE_CLASS2) {
- for (k=0; k < total_no_angle_angles; k++)
- fprintf(DatF, "%6i %3i %6i %6i %6i %6i \n",k+total_no_oops+1,
- angleangles[k].type+no_oop_types+1,
- angleangles[k].members[0]+1,
- angleangles[k].members[1]+1,
- angleangles[k].members[2]+1,
- angleangles[k].members[3]+1);
- }
- fputs("\n",DatF);
- }
-
- /* Close data file */
-
- if (fclose(DatF) !=0) {
- printf("Error closing %s.lammps05\n", rootname);
- exit(61);
- }
-}
-
diff --git a/tools/msi2lmp/src/msi2lmp.c b/tools/msi2lmp/src/msi2lmp.c
deleted file mode 100644
index c53109faa3485ded3b71cdb3f2280bcf125c6e22..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/src/msi2lmp.c
+++ /dev/null
@@ -1,380 +0,0 @@
-/*
-*
-* msi2lmp.exe V3.9
-*
-* v3.9 AK - Rudimentary support for OPLS-AA
-*
-* v3.6 KLA - Changes to output to either lammps 2001 (F90 version) or to
-* lammps 2005 (C++ version)
-*
-* v3.4 JEC - a number of minor changes due to way newline and EOF are generated
-* on Materials Studio generated .car and .mdf files as well as odd
-* behavior out of newer Linux IO libraries. ReadMdfFile was restructured
-* in the process.
-*
-* v3.1 JEC - changed IO interface to standard in/out, forcefield file
-* location can be indicated by environmental variable; added
-* printing options, consistency checks and forcefield
-* parameter versions sensitivity (highest one used)
-*
-* v3.0 JEC - program substantially rewritten to reduce execution time
-* and be 98 % dynamic in memory use (still fixed limits on
-* number of parameter types for different internal coordinate
-* sets)
-*
-* v2.0 MDP - got internal coordinate information from mdf file and
-* forcefield parameters from frc file thus eliminating
-* need for Discover
-*
-* V1.0 SL - original version. Used .car file and internal coordinate
-* information from Discover to produce LAMMPS data file.
-*
-* This program uses the .car and .mdf files from MSI/Biosyms's INSIGHT
-* program to produce a LAMMPS data file.
-*
-* The program is started by supplying information at the command prompt
-* according to the usage described below.
-*
-* USAGE: msi2lmp3 ROOTNAME {-print #} {-class #} {-frc FRC_FILE} {-ignore} {-nocenter}
-*
-* -- msi2lmp3 is the name of the executable
-* -- ROOTNAME is the base name of the .car and .mdf files
-* -- all opther flags are optional and can be abbreviated (e.g. -p instead of -print)
-*
-* -- -print
-* # is the print level: 0 - silent except for errors
-* 1 - minimal (default)
-* 2 - more verbose
-* 3 - even more verbose
-* -- -class
-* # is the class of forcefield to use (I or 1 = Class I e.g., CVFF, clayff)
-* (II or 2 = Class II e.g., CFFx, COMPASS)
-* (O or 0 = OPLS-AA)
-* default is -class I
-*
-* -- -ignore - tells msi2lmp to ignore warnings and errors and keep going
-*
-* -- -nocenter - tells msi2lmp to not center the box around the (geometrical)
-* center of the atoms, but around the origin
-*
-* -- -shift - tells msi2lmp to shift the entire system (box and coordinates)
-* by a vector (default: 0.0 0.0 0.0)
-*
-* -- -frc - specifies name of the forcefield file (e.g., cff91)
-*
-* If the name includes a hard wired directory (i.e., if the name
-* starts with . or /), then the name is used alone. Otherwise,
-* the program looks for the forcefield file in $BIOSYM_LIBRARY.
-* If $BIOSYM_LIBRARY is not set, then the current directory is
-* used.
-*
-* If the file name does not include a dot after the first
-* character, then .frc is appended to the name.
-*
-* For example, -frc cvff (assumes cvff.frc is in $BIOSYM_LIBRARY
-* or .)
-*
-* -frc cff/cff91 (assumes cff91.frc is in
-* $BIOSYM_LIBRARY/cff or ./cff)
-*
-* -frc /usr/local/biosym/forcefields/cff95 (absolute
-* location)
-*
-* By default, the program uses $BIOSYM_LIBRARY/cvff.frc
-*
-* -- output is written to a file called ROOTNAME.data
-*
-*
-****************************************************************
-*
-* Msi2lmp3
-*
-* This is the third version of a program that generates a LAMMPS
-* data file based on the information in a MSI car file (atom
-* coordinates) and mdf file (molecular topology). A key part of
-* the program looks up forcefield parameters from an MSI frc file.
-*
-* The first version was written by Steve Lustig at Dupont, but
-* required using Discover to derive internal coordinates and
-* forcefield parameters
-*
-* The second version was written by Michael Peachey while an
-* in intern in the Cray Chemistry Applications Group managed
-* by John Carpenter. This version derived internal coordinates
-* from the mdf file and looked up parameters in the frc file
-* thus eliminating the need for Discover.
-*
-* The third version was written by John Carpenter to optimize
-* the performance of the program for large molecular systems
-* (the original code for deriving atom numbers was quadratic in time)
-* and to make the program fully dynamic. The second version used
-* fixed dimension arrays for the internal coordinates.
-*
-* John Carpenter can be contacted by sending email to
-* jec374@earthlink.net
-*
-* November 2000
-*/
-
-#include "msi2lmp.h"
-
-#include <stdlib.h>
-#include <string.h>
-#include <ctype.h>
-
-/* global variables */
-
-char *rootname;
-double pbc[6];
-double box[3][3];
-double shift[3];
-int periodic = 1;
-int TriclinicFlag = 0;
-int forcefield = 0;
-int centerflag = 1;
-
-int pflag;
-int iflag;
-int *no_atoms;
-int no_molecules;
-int replicate[3];
-int total_no_atoms;
-int total_no_bonds;
-int total_no_angles;
-int total_no_dihedrals;
-int total_no_angle_angles;
-int total_no_oops;
-int no_atom_types;
-int no_bond_types;
-int no_angle_types;
-int no_dihedral_types;
-int no_oop_types;
-int no_angleangle_types;
-char *FrcFileName;
-FILE *CarF;
-FILE *FrcF;
-FILE *PrmF;
-FILE *MdfF;
-FILE *RptF;
-
-struct Atom *atoms;
-struct MoleculeList *molecule;
-struct BondList *bonds;
-struct AngleList *angles;
-struct DihedralList *dihedrals;
-struct OOPList *oops;
-struct AngleAngleList *angleangles;
-struct AtomTypeList *atomtypes;
-struct BondTypeList *bondtypes;
-struct AngleTypeList *angletypes;
-struct DihedralTypeList *dihedraltypes;
-struct OOPTypeList *ooptypes;
-struct AngleAngleTypeList *angleangletypes;
-
-void condexit(int val)
-{
- if (iflag == 0) exit(val);
-}
-
-static int check_arg(char **arg, const char *flag, int num, int argc)
-{
- if (num >= argc) {
- printf("Missing argument to \"%s\" flag\n",flag);
- return 1;
- }
- if (arg[num][0] == '-') {
- printf("Incorrect argument to \"%s\" flag: %s\n",flag,arg[num]);
- return 1;
- }
- return 0;
-}
-
-int main (int argc, char *argv[])
-{
- int n,i,found_sep;
- const char *frc_dir_name = NULL;
- const char *frc_file_name = NULL;
-
- pflag = 1;
- iflag = 0;
- forcefield = FF_TYPE_CLASS1 | FF_TYPE_COMMON;
- shift[0] = shift[1] = shift[2] = 0.0;
-
- frc_dir_name = getenv("BIOSYM_LIBRARY");
-
- if (argc < 2) {
- printf("usage: %s <rootname> [-class <I|1|II|2>] [-frc <path to frc file>] [-print #] [-ignore] [-nocenter]\n",argv[0]);
- return 1;
- } else { /* rootname was supplied as first argument, copy to rootname */
- int len = strlen(argv[1]) + 1;
- rootname = (char *)malloc(len);
- strcpy(rootname,argv[1]);
- }
-
- n = 2;
- while (n < argc) {
- if (strncmp(argv[n],"-c",2) == 0) {
- n++;
- if (check_arg(argv,"-class",n,argc))
- return 2;
- if ((strcmp(argv[n],"I") == 0) || (strcmp(argv[n],"1") == 0)) {
- forcefield = FF_TYPE_CLASS1 | FF_TYPE_COMMON;
- } else if ((strcmp(argv[n],"II") == 0) || (strcmp(argv[n],"2") == 0)) {
- forcefield = FF_TYPE_CLASS2 | FF_TYPE_COMMON;
- } else if ((strcmp(argv[n],"O") == 0) || (strcmp(argv[n],"0") == 0)) {
- forcefield = FF_TYPE_OPLSAA | FF_TYPE_COMMON;
- } else {
- printf("Unrecognized Forcefield class: %s\n",argv[n]);
- return 3;
- }
- } else if (strncmp(argv[n],"-f",2) == 0) {
- n++;
- if (check_arg(argv,"-frc",n,argc))
- return 4;
- frc_file_name = argv[n];
- } else if (strncmp(argv[n],"-s",2) == 0) {
- if (n+3 > argc) {
- printf("Missing argument(s) to \"-shift\" flag\n");
- return 1;
- }
- shift[0] = atof(argv[++n]);
- shift[1] = atof(argv[++n]);
- shift[2] = atof(argv[++n]);
- } else if (strncmp(argv[n],"-i",2) == 0 ) {
- iflag = 1;
- } else if (strncmp(argv[n],"-n",2) == 0 ) {
- centerflag = 0;
- } else if (strncmp(argv[n],"-p",2) == 0) {
- n++;
- if (check_arg(argv,"-print",n,argc))
- return 5;
- pflag = atoi(argv[n]);
- } else {
- printf("Unrecognized option: %s\n",argv[n]);
- return 6;
- }
- n++;
- }
-
- /* set defaults, if nothing else was given */
- if (frc_dir_name == NULL)
-#if (_WIN32)
- frc_dir_name = "..\\biosym_frc_files";
-#else
- frc_dir_name = "../biosym_frc_files";
-#endif
- if (frc_file_name == NULL)
- frc_file_name = "cvff.frc";
-
- found_sep=0;
-#ifdef _WIN32
- if (isalpha(frc_file_name[0]) && (frc_file_name[1] == ':'))
- found_sep=1; /* windows drive letter => full path. */
-#endif
-
- n = strlen(frc_file_name);
- for (i=0; i < n; ++i) {
-#ifdef _WIN32
- if ((frc_file_name[i] == '/') || (frc_file_name[i] == '\\'))
- found_sep=1+i;
-#else
- if (frc_file_name[i] == '/')
- found_sep=1+i;
-#endif
- }
-
- /* full pathname given */
- if (found_sep) {
- i = 0;
- /* need to append extension? */
- if ((n < 5) || (strcmp(frc_file_name+n-4,".frc") !=0))
- i=1;
-
- FrcFileName = (char *)malloc(n+1+i*4);
- strcpy(FrcFileName,frc_file_name);
- if (i) strcat(FrcFileName,".frc");
- } else {
- i = 0;
- /* need to append extension? */
- if ((n < 5) || (strcmp(frc_file_name+n-4,".frc") !=0))
- i=1;
-
- FrcFileName = (char *)malloc(n+2+i*4+strlen(frc_dir_name));
- strcpy(FrcFileName,frc_dir_name);
-#ifdef _WIN32
- strcat(FrcFileName,"\\");
-#else
- strcat(FrcFileName,"/");
-#endif
- strcat(FrcFileName,frc_file_name);
- if (i) strcat(FrcFileName,".frc");
- }
-
-
- if (pflag > 0) {
- puts("\nRunning msi2lmp.....\n");
- if (forcefield & FF_TYPE_CLASS1) puts(" Forcefield: Class I");
- if (forcefield & FF_TYPE_CLASS2) puts(" Forcefield: Class II");
- if (forcefield & FF_TYPE_OPLSAA) puts(" Forcefield: OPLS-AA");
- printf(" Forcefield file name: %s\n",FrcFileName);
- }
-
- n = 0;
- if (forcefield & FF_TYPE_CLASS1) {
- if (strstr(FrcFileName,"cvff") != NULL) ++n;
- if (strstr(FrcFileName,"clayff") != NULL) ++n;
- } else if (forcefield & FF_TYPE_OPLSAA) {
- if (strstr(FrcFileName,"oplsaa") != NULL) ++n;
- } else if (forcefield & FF_TYPE_CLASS2) {
- if (strstr(FrcFileName,"pcff") != NULL) ++n;
- if (strstr(FrcFileName,"cff91") != NULL) ++n;
- if (strstr(FrcFileName,"compass") != NULL) ++n;
- }
-
- if (n == 0) {
- if (iflag > 0) fputs(" WARNING",stderr);
- else fputs(" Error ",stderr);
-
- fputs("- forcefield name and class appear to be inconsistent\n\n",stderr);
- if (iflag == 0) return 7;
- }
-
- /* Read in .car file */
- ReadCarFile();
-
- /*Read in .mdf file */
-
- ReadMdfFile();
-
- /* Define bonds, angles, etc...*/
-
- if (pflag > 0)
- printf("\n Building internal coordinate lists \n");
- MakeLists();
-
- /* Read .frc file into memory */
-
- if (pflag > 0)
- printf("\n Reading forcefield file \n");
- ReadFrcFile();
-
- /* Get forcefield parameters */
-
- if (pflag > 0)
- printf("\n Get force field parameters for this system\n");
- GetParameters();
-
- /* Do internal check of internal coordinate lists */
- if (pflag > 0)
- printf("\n Check parameters for internal consistency\n");
- CheckLists();
-
- /* Write out the final data */
- WriteDataFile(rootname);
-
- free(rootname);
- if (pflag > 0)
- printf("\nNormal program termination\n");
- return 0;
-}
-
diff --git a/tools/msi2lmp/src/msi2lmp.h b/tools/msi2lmp/src/msi2lmp.h
deleted file mode 100644
index c15e555ef7031e0cd8a3295e0a10bf370dc82ba4..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/src/msi2lmp.h
+++ /dev/null
@@ -1,221 +0,0 @@
-/********************************
-*
-* Header file for msi2lmp conversion program.
-*
-* This is the header file for the third version of a program
-* that generates a LAMMPS data file based on the information
-* in an MSI car file (atom coordinates) and mdf file (molecular
-* topology). A key part of the program looks up forcefield parameters
-* from an MSI frc file.
-*
-* The first version was written by Steve Lustig at Dupont, but
-* required using Discover to derive internal coordinates and
-* forcefield parameters
-*
-* The second version was written by Michael Peachey while an
-* intern in the Cray Chemistry Applications Group managed
-* by John Carpenter. This version derived internal coordinates
-* from the mdf file and looked up parameters in the frc file
-* thus eliminating the need for Discover.
-*
-* The third version was written by John Carpenter to optimize
-* the performance of the program for large molecular systems
-* (the original code for derving atom numbers was quadratic in time)
-* and to make the program fully dynamic. The second version used
-* fixed dimension arrays for the internal coordinates.
-*
-* The thrid version was revised in Fall 2011 by
-* Stephanie Teich-McGoldrick to add support non-orthogonal cells.
-*
-* The next revision was done in Summer 2013 by
-* Axel Kohlmeyer to improve portability to Windows compilers,
-* clean up command line parsing and improve compatibility with
-* the then current LAMMPS versions. This revision removes
-* compatibility with the obsolete LAMMPS version written in Fortran 90.
-*/
-
-# include <stdio.h>
-
-#define PI_180 0.01745329251994329576
-
-#define MAX_LINE_LENGTH 256
-#define MAX_CONNECTIONS 8
-#define MAX_STRING 64
-#define MAX_NAME 16
-
-#define MAX_ATOM_TYPES 100
-#define MAX_BOND_TYPES 200
-#define MAX_ANGLE_TYPES 300
-#define MAX_DIHEDRAL_TYPES 400
-#define MAX_OOP_TYPES 400
-#define MAX_ANGLEANGLE_TYPES 400
-#define MAX_TYPES 12000
-
-#define FF_TYPE_COMMON 1<<0
-#define FF_TYPE_CLASS1 1<<1
-#define FF_TYPE_CLASS2 1<<2
-#define FF_TYPE_OPLSAA 1<<3
-
-struct ResidueList {
- int start;
- int end;
- char name[MAX_NAME];
-};
-
-struct MoleculeList {
- int start;
- int end;
- int no_residues;
- struct ResidueList *residue;
-};
-
-/* Internal coodinate Lists */
-
-struct BondList {
- int type;
- int members[2];
-};
-
-struct AngleList {
- int type;
- int members[3];
-};
-
-struct DihedralList {
- int type;
- int members[4];
-};
-
-struct OOPList {
- int type;
- int members[4];
-};
-
-struct AngleAngleList {
- int type;
- int members[4];
-};
-
-/* Internal coodinate Types Lists */
-
-
-struct AtomTypeList
-{
- char potential[5];
- double mass;
- double params[2];
- int no_connect;
-};
-
-struct BondTypeList {
- int types[2];
- double params[4];
-};
-
-struct AngleTypeList {
- int types[3];
- double params[4];
- double bondangle_cross_term[4];
- double bondbond_cross_term[3];
-};
-
-struct DihedralTypeList {
- int types[4];
- double params[6];
- double endbonddihedral_cross_term[8];
- double midbonddihedral_cross_term[4];
- double angledihedral_cross_term[8];
- double angleangledihedral_cross_term[3];
- double bond13_cross_term[3];
-};
-
-struct OOPTypeList {
- int types[4];
- double params[3];
- double angleangle_params[6];
-};
-
-struct AngleAngleTypeList {
- int types[4];
- double params[6];
-};
-
-/* ---------------------------------------------- */
-
-struct Atom {
- int molecule; /* molecule id */
- int no; /* atom id */
- char name[MAX_NAME]; /* atom name */
- double x[3]; /* position vector */
- int image[3]; /* image flag */
- char potential[6]; /* atom potential type */
- char element[4]; /* atom element */
- double q; /* charge */
- char residue_string[MAX_NAME]; /* residue string */
- int no_connect; /* number of connections to atom */
- char connections[MAX_CONNECTIONS][MAX_STRING]; /* long form, connection name*/
- double bond_order[MAX_CONNECTIONS];
- int conn_no[MAX_CONNECTIONS]; /* Atom number to which atom is connected */
- int type;
-};
-
-extern char *rootname;
-extern char *FrcFileName;
-extern double pbc[6]; /* A, B, C, alpha, beta, gamma */
-extern double box[3][3]; /* hi/lo for x/y/z and xy, xz, yz for triclinic */
-extern double shift[3]; /* shift vector for all coordinates and box positions */
-extern int periodic; /* 0= nonperiodic 1= 3-D periodic */
-extern int TriclinicFlag; /* 0= Orthogonal 1= Triclinic */
-extern int forcefield; /* BitMask: the value FF_TYPE_COMMON is set for common components of the options below,
- * FF_TYPE_CLASS1 = ClassI, FF_TYPE_CLASS2 = ClassII, FF_TYPE_OPLSAA = OPLS-AA*/
-extern int centerflag; /* 1= center box 0= keep box */
-extern int pflag; /* print level: 0, 1, 2, 3 */
-extern int iflag; /* 0 stop at errors 1 = ignore errors */
-extern int *no_atoms;
-extern int no_molecules;
-extern int replicate[3];
-extern int total_no_atoms;
-extern int total_no_bonds;
-extern int total_no_angles;
-extern int total_no_dihedrals;
-extern int total_no_angle_angles;
-extern int total_no_oops;
-extern int no_atom_types;
-extern int no_bond_types;
-extern int no_angle_types;
-extern int no_dihedral_types;
-extern int no_oop_types;
-extern int no_angleangle_types;
-extern FILE *CarF;
-extern FILE *FrcF;
-extern FILE *PrmF;
-extern FILE *MdfF;
-extern FILE *RptF;
-extern struct Atom *atoms;
-extern struct MoleculeList *molecule;
-extern struct BondList *bonds;
-extern struct AngleList *angles;
-extern struct DihedralList *dihedrals;
-extern struct OOPList *oops;
-extern struct AngleAngleList *angleangles;
-extern struct AtomTypeList *atomtypes;
-extern struct BondTypeList *bondtypes;
-extern struct AngleTypeList *angletypes;
-extern struct DihedralTypeList *dihedraltypes;
-extern struct OOPTypeList *ooptypes;
-extern struct AngleAngleTypeList *angleangletypes;
-
-extern void FrcMenu();
-extern void ReadCarFile();
-extern void ReadMdfFile();
-extern void ReadFrcFile();
-extern void MakeLists();
-extern void GetParameters();
-extern void CheckLists();
-extern void WriteDataFile(char *);
-
-extern void set_box(double box[3][3], double *h, double *h_inv);
-extern void lamda2x(double *lamda, double *x, double *h, double *boxlo);
-extern void x2lamda(double *x, double *lamda, double *h_inv, double *boxlo);
-
-extern void condexit(int);
diff --git a/tools/msi2lmp/test/PyAC_bulk-clayff.car b/tools/msi2lmp/test/PyAC_bulk-clayff.car
deleted file mode 100644
index 37c3caf31ee7e541d79b7dfb4810448a069c5186..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/PyAC_bulk-clayff.car
+++ /dev/null
@@ -1,1287 +0,0 @@
-!BIOSYM archive 3
-PBC=ON
-Materials Studio Generated CAR File
-!DATE Mon Jul 15 01:18:02 2013
-PBC 20.6400 35.8640 18.6940 91.1800 100.4600 89.6400 (P1)
-Al1 2.586827862 1.497292339 0.000000000 XXXX 1 ao Al 1.575
-Si1 3.405022262 8.885904024 2.679766593 XXXX 1 st Si 2.100
-Si2 3.441353082 2.867020152 2.686199476 XXXX 1 st Si 2.100
-O1 3.155524937 -0.004862688 1.061430252 XXXX 1 ob O -1.050
-O2 3.594863921 2.739521172 1.064187192 XXXX 1 ob O -1.050
-O3 0.995124606 1.708058368 0.993425143 XXXX 1 oh O -0.950
-O4 -0.330143482 3.423343273 3.298245183 XXXX 1 ob O -1.050
-O5 3.142554965 1.402537899 3.293650032 XXXX 1 ob O -1.050
-O6 2.273933480 3.907815288 3.055632561 XXXX 1 ob O -1.050
-H1 2.086674864 1.701199854 1.194847627 XXXX 1 ho H 0.425
-Al2 5.194995167 5.980203650 0.000000000 XXXX 1 ao Al 1.575
-Si3 0.796854958 4.402992713 2.679766593 XXXX 1 st Si 2.100
-Si4 0.889520539 7.349931463 2.686199476 XXXX 1 st Si 2.100
-O7 0.603692394 4.478048622 1.061430252 XXXX 1 ob O -1.050
-O8 1.043031378 7.222432482 1.064187192 XXXX 1 ob O -1.050
-O9 3.603291911 6.190969679 0.993425143 XXXX 1 oh O -0.950
-O10 2.278023822 7.906254584 3.298245183 XXXX 1 ob O -1.050
-O11 0.590722422 5.885449210 3.293650032 XXXX 1 ob O -1.050
-O12 -0.277899062 8.390726598 3.055632561 XXXX 1 ob O -1.050
-H2 4.694842168 6.184111165 1.194847627 XXXX 1 ho H 0.425
-Al3 2.629506747 7.468530282 -0.000000000 XXXX 1 ao Al 1.575
-Si5 1.811312347 0.079918597 -2.679766593 XXXX 1 st Si 2.100
-Si6 1.774981527 6.098802469 -2.686199476 XXXX 1 st Si 2.100
-O13 2.060809673 8.970685310 -1.061430252 XXXX 1 ob O -1.050
-O14 1.621470689 6.226301450 -1.064187192 XXXX 1 ob O -1.050
-O15 4.221210003 7.257764253 -0.993425143 XXXX 1 oh O -0.950
-O16 5.546478091 5.542479348 -3.298245183 XXXX 1 ob O -1.050
-O17 2.073779644 7.563284723 -3.293650032 XXXX 1 ob O -1.050
-O18 2.942401129 5.058007334 -3.055632561 XXXX 1 ob O -1.050
-H3 3.129659745 7.264622768 -1.194847627 XXXX 1 ho H 0.425
-Al4 0.021339443 2.985618971 -0.000000000 XXXX 1 ao Al 1.575
-Si7 4.419479652 4.562829908 -2.679766593 XXXX 1 st Si 2.100
-Si8 4.326814070 1.615891159 -2.686199476 XXXX 1 st Si 2.100
-O19 4.612642215 4.487773999 -1.061430252 XXXX 1 ob O -1.050
-O20 4.173303231 1.743390139 -1.064187192 XXXX 1 ob O -1.050
-O21 1.613042699 2.774852942 -0.993425143 XXXX 1 oh O -0.950
-O22 2.938310787 1.059568038 -3.298245183 XXXX 1 ob O -1.050
-O23 4.625612187 3.080373412 -3.293650032 XXXX 1 ob O -1.050
-O24 5.494233672 0.575096023 -3.055632561 XXXX 1 ob O -1.050
-H4 0.521492441 2.781711457 -1.194847627 XXXX 1 ho H 0.425
-Al5 7.746827709 1.497292339 0.000000000 XXXX 1 ao Al 1.575
-Si9 8.565022110 8.885904024 2.679766593 XXXX 1 st Si 2.100
-Si10 8.601352930 2.867020152 2.686199476 XXXX 1 st Si 2.100
-O25 8.315524784 -0.004862688 1.061430252 XXXX 1 ob O -1.050
-O26 8.754863768 2.739521172 1.064187192 XXXX 1 ob O -1.050
-O27 6.155124454 1.708058368 0.993425143 XXXX 1 oh O -0.950
-O28 4.829856365 3.423343273 3.298245183 XXXX 1 ob O -1.050
-O29 8.302554812 1.402537899 3.293650032 XXXX 1 ob O -1.050
-O30 7.433933328 3.907815288 3.055632561 XXXX 1 ob O -1.050
-H5 7.246674711 1.701199854 1.194847627 XXXX 1 ho H 0.425
-Al6 10.354995014 5.980203650 0.000000000 XXXX 1 ao Al 1.575
-Si11 5.956854805 4.402992713 2.679766593 XXXX 1 st Si 2.100
-Si12 6.049520387 7.349931463 2.686199476 XXXX 1 st Si 2.100
-O31 5.763692241 4.478048622 1.061430252 XXXX 1 ob O -1.050
-O32 6.203031225 7.222432482 1.064187192 XXXX 1 ob O -1.050
-O33 8.763291758 6.190969679 0.993425143 XXXX 1 oh O -0.950
-O34 7.438023670 7.906254584 3.298245183 XXXX 1 ob O -1.050
-O35 5.750722269 5.885449210 3.293650032 XXXX 1 ob O -1.050
-O36 4.882100785 8.390726598 3.055632561 XXXX 1 ob O -1.050
-H6 9.854842016 6.184111165 1.194847627 XXXX 1 ho H 0.425
-Al7 7.789506595 7.468530282 -0.000000000 XXXX 1 ao Al 1.575
-Si13 6.971312194 0.079918597 -2.679766593 XXXX 1 st Si 2.100
-Si14 6.934981375 6.098802469 -2.686199476 XXXX 1 st Si 2.100
-O37 7.220809520 8.970685310 -1.061430252 XXXX 1 ob O -1.050
-O38 6.781470536 6.226301450 -1.064187192 XXXX 1 ob O -1.050
-O39 9.381209851 7.257764253 -0.993425143 XXXX 1 oh O -0.950
-O40 10.706477939 5.542479348 -3.298245183 XXXX 1 ob O -1.050
-O41 7.233779492 7.563284723 -3.293650032 XXXX 1 ob O -1.050
-O42 8.102400976 5.058007334 -3.055632561 XXXX 1 ob O -1.050
-H7 8.289659593 7.264622768 -1.194847627 XXXX 1 ho H 0.425
-Al8 5.181339290 2.985618971 -0.000000000 XXXX 1 ao Al 1.575
-Si15 9.579479499 4.562829908 -2.679766593 XXXX 1 st Si 2.100
-Si16 9.486813917 1.615891159 -2.686199476 XXXX 1 st Si 2.100
-O43 9.772642063 4.487773999 -1.061430252 XXXX 1 ob O -1.050
-O44 9.333303079 1.743390139 -1.064187192 XXXX 1 ob O -1.050
-O45 6.773042546 2.774852942 -0.993425143 XXXX 1 oh O -0.950
-O46 8.098310634 1.059568038 -3.298245183 XXXX 1 ob O -1.050
-O47 9.785612035 3.080373412 -3.293650032 XXXX 1 ob O -1.050
-O48 10.654233519 0.575096023 -3.055632561 XXXX 1 ob O -1.050
-H8 5.681492288 2.781711457 -1.194847627 XXXX 1 ho H 0.425
-Al9 12.906827557 1.497292339 0.000000000 XXXX 1 ao Al 1.575
-Si17 13.725021957 8.885904024 2.679766593 XXXX 1 st Si 2.100
-Si18 13.761352777 2.867020152 2.686199476 XXXX 1 st Si 2.100
-O49 13.475524631 -0.004862688 1.061430252 XXXX 1 ob O -1.050
-O50 13.914863616 2.739521172 1.064187192 XXXX 1 ob O -1.050
-O51 11.315124301 1.708058368 0.993425143 XXXX 1 oh O -0.950
-O52 9.989856213 3.423343273 3.298245183 XXXX 1 ob O -1.050
-O53 13.462554660 1.402537899 3.293650032 XXXX 1 ob O -1.050
-O54 12.593933175 3.907815288 3.055632561 XXXX 1 ob O -1.050
-H9 12.406674559 1.701199854 1.194847627 XXXX 1 ho H 0.425
-Al10 15.514994861 5.980203650 0.000000000 XXXX 1 ao Al 1.575
-Si19 11.116854652 4.402992713 2.679766593 XXXX 1 st Si 2.100
-Si20 11.209520234 7.349931463 2.686199476 XXXX 1 st Si 2.100
-O55 10.923692089 4.478048622 1.061430252 XXXX 1 ob O -1.050
-O56 11.363031073 7.222432482 1.064187192 XXXX 1 ob O -1.050
-O57 13.923291606 6.190969679 0.993425143 XXXX 1 oh O -0.950
-O58 12.598023517 7.906254584 3.298245183 XXXX 1 ob O -1.050
-O59 10.910722117 5.885449210 3.293650032 XXXX 1 ob O -1.050
-O60 10.042100632 8.390726598 3.055632561 XXXX 1 ob O -1.050
-H10 15.014841863 6.184111165 1.194847627 XXXX 1 ho H 0.425
-Al11 12.949506442 7.468530282 -0.000000000 XXXX 1 ao Al 1.575
-Si21 12.131312042 0.079918597 -2.679766593 XXXX 1 st Si 2.100
-Si22 12.094981222 6.098802469 -2.686199476 XXXX 1 st Si 2.100
-O61 12.380809367 8.970685310 -1.061430252 XXXX 1 ob O -1.050
-O62 11.941470383 6.226301450 -1.064187192 XXXX 1 ob O -1.050
-O63 14.541209698 7.257764253 -0.993425143 XXXX 1 oh O -0.950
-O64 15.866477786 5.542479348 -3.298245183 XXXX 1 ob O -1.050
-O65 12.393779339 7.563284723 -3.293650032 XXXX 1 ob O -1.050
-O66 13.262400824 5.058007334 -3.055632561 XXXX 1 ob O -1.050
-H11 13.449659440 7.264622768 -1.194847627 XXXX 1 ho H 0.425
-Al12 10.341339137 2.985618971 -0.000000000 XXXX 1 ao Al 1.575
-Si23 14.739479346 4.562829908 -2.679766593 XXXX 1 st Si 2.100
-Si24 14.646813765 1.615891159 -2.686199476 XXXX 1 st Si 2.100
-O67 14.932641910 4.487773999 -1.061430252 XXXX 1 ob O -1.050
-O68 14.493302926 1.743390139 -1.064187192 XXXX 1 ob O -1.050
-O69 11.933042393 2.774852942 -0.993425143 XXXX 1 oh O -0.950
-O70 13.258310482 1.059568038 -3.298245183 XXXX 1 ob O -1.050
-O71 14.945611882 3.080373412 -3.293650032 XXXX 1 ob O -1.050
-O72 15.814233366 0.575096023 -3.055632561 XXXX 1 ob O -1.050
-H12 10.841492136 2.781711457 -1.194847627 XXXX 1 ho H 0.425
-Al13 18.066827404 1.497292339 0.000000000 XXXX 1 ao Al 1.575
-Si25 18.885021804 8.885904024 2.679766593 XXXX 1 st Si 2.100
-Si26 18.921352624 2.867020152 2.686199476 XXXX 1 st Si 2.100
-O73 18.635524479 -0.004862688 1.061430252 XXXX 1 ob O -1.050
-O74 19.074863463 2.739521172 1.064187192 XXXX 1 ob O -1.050
-O75 16.475124148 1.708058368 0.993425143 XXXX 1 oh O -0.950
-O76 15.149856060 3.423343273 3.298245183 XXXX 1 ob O -1.050
-O77 18.622554507 1.402537899 3.293650032 XXXX 1 ob O -1.050
-O78 17.753933023 3.907815288 3.055632561 XXXX 1 ob O -1.050
-H13 17.566674406 1.701199854 1.194847627 XXXX 1 ho H 0.425
-Al14 20.674994709 5.980203650 0.000000000 XXXX 1 ao Al 1.575
-Si27 16.276854500 4.402992713 2.679766593 XXXX 1 st Si 2.100
-Si28 16.369520082 7.349931463 2.686199476 XXXX 1 st Si 2.100
-O79 16.083691936 4.478048622 1.061430252 XXXX 1 ob O -1.050
-O80 16.523030920 7.222432482 1.064187192 XXXX 1 ob O -1.050
-O81 19.083291453 6.190969679 0.993425143 XXXX 1 oh O -0.950
-O82 17.758023365 7.906254584 3.298245183 XXXX 1 ob O -1.050
-O83 16.070721964 5.885449210 3.293650032 XXXX 1 ob O -1.050
-O84 15.202100480 8.390726598 3.055632561 XXXX 1 ob O -1.050
-H14 20.174841711 6.184111165 1.194847627 XXXX 1 ho H 0.425
-Al15 18.109506289 7.468530282 -0.000000000 XXXX 1 ao Al 1.575
-Si29 17.291311889 0.079918597 -2.679766593 XXXX 1 st Si 2.100
-Si30 17.254981069 6.098802469 -2.686199476 XXXX 1 st Si 2.100
-O85 17.540809215 8.970685310 -1.061430252 XXXX 1 ob O -1.050
-O86 17.101470231 6.226301450 -1.064187192 XXXX 1 ob O -1.050
-O87 19.701209545 7.257764253 -0.993425143 XXXX 1 oh O -0.950
-O88 21.026477634 5.542479348 -3.298245183 XXXX 1 ob O -1.050
-O89 17.553779187 7.563284723 -3.293650032 XXXX 1 ob O -1.050
-O90 18.422400671 5.058007334 -3.055632561 XXXX 1 ob O -1.050
-H15 18.609659288 7.264622768 -1.194847627 XXXX 1 ho H 0.425
-Al16 15.501338985 2.985618971 -0.000000000 XXXX 1 ao Al 1.575
-Si31 19.899479194 4.562829908 -2.679766593 XXXX 1 st Si 2.100
-Si32 19.806813612 1.615891159 -2.686199476 XXXX 1 st Si 2.100
-O91 20.092641758 4.487773999 -1.061430252 XXXX 1 ob O -1.050
-O92 19.653302774 1.743390139 -1.064187192 XXXX 1 ob O -1.050
-O93 17.093042241 2.774852942 -0.993425143 XXXX 1 oh O -0.950
-O94 18.418310329 1.059568038 -3.298245183 XXXX 1 ob O -1.050
-O95 20.105611729 3.080373412 -3.293650032 XXXX 1 ob O -1.050
-O96 20.974233214 0.575096023 -3.055632561 XXXX 1 ob O -1.050
-H16 16.001491983 2.781711457 -1.194847627 XXXX 1 ho H 0.425
-Al17 2.643162624 10.463114961 0.000000000 XXXX 1 ao Al 1.575
-Si33 3.461357024 17.851726646 2.679766593 XXXX 1 st Si 2.100
-Si34 3.497687844 11.832842774 2.686199476 XXXX 1 st Si 2.100
-O97 3.211859698 8.960959933 1.061430252 XXXX 1 ob O -1.050
-O98 3.651198683 11.705343793 1.064187192 XXXX 1 ob O -1.050
-O99 1.051459368 10.673880990 0.993425143 XXXX 1 oh O -0.950
-O100 -0.273808720 12.389165895 3.298245183 XXXX 1 ob O -1.050
-O101 3.198889727 10.368360521 3.293650032 XXXX 1 ob O -1.050
-O102 2.330268242 12.873637909 3.055632561 XXXX 1 ob O -1.050
-H17 2.143009626 10.667022476 1.194847627 XXXX 1 ho H 0.425
-Al18 5.251329928 14.946026272 0.000000000 XXXX 1 ao Al 1.575
-Si35 0.853189719 13.368815335 2.679766593 XXXX 1 st Si 2.100
-Si36 0.945855301 16.315754084 2.686199476 XXXX 1 st Si 2.100
-O103 0.660027156 13.443871244 1.061430252 XXXX 1 ob O -1.050
-O104 1.099366140 16.188255104 1.064187192 XXXX 1 ob O -1.050
-O105 3.659626673 15.156792301 0.993425143 XXXX 1 oh O -0.950
-O106 2.334358584 16.872077205 3.298245183 XXXX 1 ob O -1.050
-O107 0.647057184 14.851271831 3.293650032 XXXX 1 ob O -1.050
-O108 -0.221564301 17.356549220 3.055632561 XXXX 1 ob O -1.050
-H18 4.751176930 15.149933786 1.194847627 XXXX 1 ho H 0.425
-Al19 2.685841509 16.434352904 -0.000000000 XXXX 1 ao Al 1.575
-Si37 1.867647109 9.045741219 -2.679766593 XXXX 1 st Si 2.100
-Si38 1.831316289 15.064625091 -2.686199476 XXXX 1 st Si 2.100
-O109 2.117144434 17.936507931 -1.061430252 XXXX 1 ob O -1.050
-O110 1.677805450 15.192124071 -1.064187192 XXXX 1 ob O -1.050
-O111 4.277544765 16.223586875 -0.993425143 XXXX 1 oh O -0.950
-O112 5.602812853 14.508301970 -3.298245183 XXXX 1 ob O -1.050
-O113 2.130114406 16.529107344 -3.293650032 XXXX 1 ob O -1.050
-O114 2.998735891 14.023829955 -3.055632561 XXXX 1 ob O -1.050
-H19 3.185994507 16.230445389 -1.194847627 XXXX 1 ho H 0.425
-Al20 0.077674204 11.951441593 -0.000000000 XXXX 1 ao Al 1.575
-Si39 4.475814413 13.528652530 -2.679766593 XXXX 1 st Si 2.100
-Si40 4.383148832 10.581713780 -2.686199476 XXXX 1 st Si 2.100
-O115 4.668976977 13.453596621 -1.061430252 XXXX 1 ob O -1.050
-O116 4.229637993 10.709212761 -1.064187192 XXXX 1 ob O -1.050
-O117 1.669377460 11.740675564 -0.993425143 XXXX 1 oh O -0.950
-O118 2.994645549 10.025390659 -3.298245183 XXXX 1 ob O -1.050
-O119 4.681946949 12.046196033 -3.293650032 XXXX 1 ob O -1.050
-O120 5.550568433 9.540918645 -3.055632561 XXXX 1 ob O -1.050
-H20 0.577827203 11.747534078 -1.194847627 XXXX 1 ho H 0.425
-Al21 7.803162471 10.463114961 0.000000000 XXXX 1 ao Al 1.575
-Si41 8.621356871 17.851726646 2.679766593 XXXX 1 st Si 2.100
-Si42 8.657687691 11.832842774 2.686199476 XXXX 1 st Si 2.100
-O121 8.371859546 8.960959933 1.061430252 XXXX 1 ob O -1.050
-O122 8.811198530 11.705343793 1.064187192 XXXX 1 ob O -1.050
-O123 6.211459215 10.673880990 0.993425143 XXXX 1 oh O -0.950
-O124 4.886191127 12.389165895 3.298245183 XXXX 1 ob O -1.050
-O125 8.358889574 10.368360521 3.293650032 XXXX 1 ob O -1.050
-O126 7.490268090 12.873637909 3.055632561 XXXX 1 ob O -1.050
-H21 7.303009473 10.667022476 1.194847627 XXXX 1 ho H 0.425
-Al22 10.411329776 14.946026272 0.000000000 XXXX 1 ao Al 1.575
-Si43 6.013189567 13.368815335 2.679766593 XXXX 1 st Si 2.100
-Si44 6.105855149 16.315754084 2.686199476 XXXX 1 st Si 2.100
-O127 5.820027003 13.443871244 1.061430252 XXXX 1 ob O -1.050
-O128 6.259365987 16.188255104 1.064187192 XXXX 1 ob O -1.050
-O129 8.819626520 15.156792301 0.993425143 XXXX 1 oh O -0.950
-O130 7.494358432 16.872077205 3.298245183 XXXX 1 ob O -1.050
-O131 5.807057031 14.851271831 3.293650032 XXXX 1 ob O -1.050
-O132 4.938435547 17.356549220 3.055632561 XXXX 1 ob O -1.050
-H22 9.911176778 15.149933786 1.194847627 XXXX 1 ho H 0.425
-Al23 7.845841356 16.434352904 -0.000000000 XXXX 1 ao Al 1.575
-Si45 7.027646956 9.045741219 -2.679766593 XXXX 1 st Si 2.100
-Si46 6.991316136 15.064625091 -2.686199476 XXXX 1 st Si 2.100
-O133 7.277144282 17.936507931 -1.061430252 XXXX 1 ob O -1.050
-O134 6.837805298 15.192124071 -1.064187192 XXXX 1 ob O -1.050
-O135 9.437544612 16.223586875 -0.993425143 XXXX 1 oh O -0.950
-O136 10.762812701 14.508301970 -3.298245183 XXXX 1 ob O -1.050
-O137 7.290114254 16.529107344 -3.293650032 XXXX 1 ob O -1.050
-O138 8.158735738 14.023829955 -3.055632561 XXXX 1 ob O -1.050
-H23 8.345994355 16.230445389 -1.194847627 XXXX 1 ho H 0.425
-Al24 5.237674052 11.951441593 -0.000000000 XXXX 1 ao Al 1.575
-Si47 9.635814261 13.528652530 -2.679766593 XXXX 1 st Si 2.100
-Si48 9.543148679 10.581713780 -2.686199476 XXXX 1 st Si 2.100
-O139 9.828976825 13.453596621 -1.061430252 XXXX 1 ob O -1.050
-O140 9.389637841 10.709212761 -1.064187192 XXXX 1 ob O -1.050
-O141 6.829377308 11.740675564 -0.993425143 XXXX 1 oh O -0.950
-O142 8.154645396 10.025390659 -3.298245183 XXXX 1 ob O -1.050
-O143 9.841946796 12.046196033 -3.293650032 XXXX 1 ob O -1.050
-O144 10.710568281 9.540918645 -3.055632561 XXXX 1 ob O -1.050
-H24 5.737827050 11.747534078 -1.194847627 XXXX 1 ho H 0.425
-Al25 12.963162319 10.463114961 0.000000000 XXXX 1 ao Al 1.575
-Si49 13.781356719 17.851726646 2.679766593 XXXX 1 st Si 2.100
-Si50 13.817687539 11.832842774 2.686199476 XXXX 1 st Si 2.100
-O145 13.531859393 8.960959933 1.061430252 XXXX 1 ob O -1.050
-O146 13.971198377 11.705343793 1.064187192 XXXX 1 ob O -1.050
-O147 11.371459063 10.673880990 0.993425143 XXXX 1 oh O -0.950
-O148 10.046190974 12.389165895 3.298245183 XXXX 1 ob O -1.050
-O149 13.518889421 10.368360521 3.293650032 XXXX 1 ob O -1.050
-O150 12.650267937 12.873637909 3.055632561 XXXX 1 ob O -1.050
-H25 12.463009320 10.667022476 1.194847627 XXXX 1 ho H 0.425
-Al26 15.571329623 14.946026272 0.000000000 XXXX 1 ao Al 1.575
-Si51 11.173189414 13.368815335 2.679766593 XXXX 1 st Si 2.100
-Si52 11.265854996 16.315754084 2.686199476 XXXX 1 st Si 2.100
-O151 10.980026850 13.443871244 1.061430252 XXXX 1 ob O -1.050
-O152 11.419365835 16.188255104 1.064187192 XXXX 1 ob O -1.050
-O153 13.979626367 15.156792301 0.993425143 XXXX 1 oh O -0.950
-O154 12.654358279 16.872077205 3.298245183 XXXX 1 ob O -1.050
-O155 10.967056879 14.851271831 3.293650032 XXXX 1 ob O -1.050
-O156 10.098435394 17.356549220 3.055632561 XXXX 1 ob O -1.050
-H26 15.071176625 15.149933786 1.194847627 XXXX 1 ho H 0.425
-Al27 13.005841204 16.434352904 -0.000000000 XXXX 1 ao Al 1.575
-Si53 12.187646804 9.045741219 -2.679766593 XXXX 1 st Si 2.100
-Si54 12.151315984 15.064625091 -2.686199476 XXXX 1 st Si 2.100
-O157 12.437144129 17.936507931 -1.061430252 XXXX 1 ob O -1.050
-O158 11.997805145 15.192124071 -1.064187192 XXXX 1 ob O -1.050
-O159 14.597544460 16.223586875 -0.993425143 XXXX 1 oh O -0.950
-O160 15.922812548 14.508301970 -3.298245183 XXXX 1 ob O -1.050
-O161 12.450114101 16.529107344 -3.293650032 XXXX 1 ob O -1.050
-O162 13.318735585 14.023829955 -3.055632561 XXXX 1 ob O -1.050
-H27 13.505994202 16.230445389 -1.194847627 XXXX 1 ho H 0.425
-Al28 10.397673899 11.951441593 -0.000000000 XXXX 1 ao Al 1.575
-Si55 14.795814108 13.528652530 -2.679766593 XXXX 1 st Si 2.100
-Si56 14.703148527 10.581713780 -2.686199476 XXXX 1 st Si 2.100
-O163 14.988976672 13.453596621 -1.061430252 XXXX 1 ob O -1.050
-O164 14.549637688 10.709212761 -1.064187192 XXXX 1 ob O -1.050
-O165 11.989377155 11.740675564 -0.993425143 XXXX 1 oh O -0.950
-O166 13.314645243 10.025390659 -3.298245183 XXXX 1 ob O -1.050
-O167 15.001946644 12.046196033 -3.293650032 XXXX 1 ob O -1.050
-O168 15.870568128 9.540918645 -3.055632561 XXXX 1 ob O -1.050
-H28 10.897826897 11.747534078 -1.194847627 XXXX 1 ho H 0.425
-Al29 18.123162166 10.463114961 0.000000000 XXXX 1 ao Al 1.575
-Si57 18.941356566 17.851726646 2.679766593 XXXX 1 st Si 2.100
-Si58 18.977687386 11.832842774 2.686199476 XXXX 1 st Si 2.100
-O169 18.691859241 8.960959933 1.061430252 XXXX 1 ob O -1.050
-O170 19.131198225 11.705343793 1.064187192 XXXX 1 ob O -1.050
-O171 16.531458910 10.673880990 0.993425143 XXXX 1 oh O -0.950
-O172 15.206190822 12.389165895 3.298245183 XXXX 1 ob O -1.050
-O173 18.678889269 10.368360521 3.293650032 XXXX 1 ob O -1.050
-O174 17.810267784 12.873637909 3.055632561 XXXX 1 ob O -1.050
-H29 17.623009168 10.667022476 1.194847627 XXXX 1 ho H 0.425
-Al30 20.731329471 14.946026272 0.000000000 XXXX 1 ao Al 1.575
-Si59 16.333189262 13.368815335 2.679766593 XXXX 1 st Si 2.100
-Si60 16.425854843 16.315754084 2.686199476 XXXX 1 st Si 2.100
-O175 16.140026698 13.443871244 1.061430252 XXXX 1 ob O -1.050
-O176 16.579365682 16.188255104 1.064187192 XXXX 1 ob O -1.050
-O177 19.139626215 15.156792301 0.993425143 XXXX 1 oh O -0.950
-O178 17.814358126 16.872077205 3.298245183 XXXX 1 ob O -1.050
-O179 16.127056726 14.851271831 3.293650032 XXXX 1 ob O -1.050
-O180 15.258435242 17.356549220 3.055632561 XXXX 1 ob O -1.050
-H30 20.231176472 15.149933786 1.194847627 XXXX 1 ho H 0.425
-Al31 18.165841051 16.434352904 0.000000000 XXXX 1 ao Al 1.575
-Si61 17.347646651 9.045741219 -2.679766593 XXXX 1 st Si 2.100
-Si62 17.311315831 15.064625091 -2.686199476 XXXX 1 st Si 2.100
-O181 17.597143977 17.936507931 -1.061430252 XXXX 1 ob O -1.050
-O182 17.157804993 15.192124071 -1.064187192 XXXX 1 ob O -1.050
-O183 19.757544307 16.223586875 -0.993425143 XXXX 1 oh O -0.950
-O184 21.082812395 14.508301970 -3.298245183 XXXX 1 ob O -1.050
-O185 17.610113948 16.529107344 -3.293650032 XXXX 1 ob O -1.050
-O186 18.478735433 14.023829955 -3.055632561 XXXX 1 ob O -1.050
-H31 18.665994050 16.230445389 -1.194847627 XXXX 1 ho H 0.425
-Al32 15.557673747 11.951441593 -0.000000000 XXXX 1 ao Al 1.575
-Si63 19.955813956 13.528652530 -2.679766593 XXXX 1 st Si 2.100
-Si64 19.863148374 10.581713780 -2.686199476 XXXX 1 st Si 2.100
-O187 20.148976519 13.453596621 -1.061430252 XXXX 1 ob O -1.050
-O188 19.709637535 10.709212761 -1.064187192 XXXX 1 ob O -1.050
-O189 17.149377003 11.740675564 -0.993425143 XXXX 1 oh O -0.950
-O190 18.474645091 10.025390659 -3.298245183 XXXX 1 ob O -1.050
-O191 20.161946491 12.046196033 -3.293650032 XXXX 1 ob O -1.050
-O192 21.030567976 9.540918645 -3.055632561 XXXX 1 ob O -1.050
-H32 16.057826745 11.747534078 -1.194847627 XXXX 1 ho H 0.425
-Al33 2.699497386 19.428937582 0.000000000 XXXX 1 ao Al 1.575
-Si65 3.517691786 26.817549267 2.679766593 XXXX 1 st Si 2.100
-Si66 3.554022606 20.798665395 2.686199476 XXXX 1 st Si 2.100
-O193 3.268194460 17.926782555 1.061430252 XXXX 1 ob O -1.050
-O194 3.707533444 20.671166415 1.064187192 XXXX 1 ob O -1.050
-O195 1.107794130 19.639703611 0.993425143 XXXX 1 oh O -0.950
-O196 -0.217473959 21.354988516 3.298245183 XXXX 1 ob O -1.050
-O197 3.255224488 19.334183142 3.293650032 XXXX 1 ob O -1.050
-O198 2.386603004 21.839460531 3.055632561 XXXX 1 ob O -1.050
-H33 2.199344387 19.632845097 1.194847627 XXXX 1 ho H 0.425
-Al34 5.307664690 23.911848893 0.000000000 XXXX 1 ao Al 1.575
-Si67 0.909524481 22.334637956 2.679766593 XXXX 1 st Si 2.100
-Si68 1.002190063 25.281576706 2.686199476 XXXX 1 st Si 2.100
-O199 0.716361917 22.409693865 1.061430252 XXXX 1 ob O -1.050
-O200 1.155700902 25.154077726 1.064187192 XXXX 1 ob O -1.050
-O201 3.715961434 24.122614922 0.993425143 XXXX 1 oh O -0.950
-O202 2.390693346 25.837899827 3.298245183 XXXX 1 ob O -1.050
-O203 0.703391946 23.817094453 3.293650032 XXXX 1 ob O -1.050
-O204 -0.165229539 26.322371841 3.055632561 XXXX 1 ob O -1.050
-H34 4.807511692 24.115756408 1.194847627 XXXX 1 ho H 0.425
-Al35 2.742176271 25.400175525 -0.000000000 XXXX 1 ao Al 1.575
-Si69 1.923981871 18.011563840 -2.679766593 XXXX 1 st Si 2.100
-Si70 1.887651051 24.030447712 -2.686199476 XXXX 1 st Si 2.100
-O205 2.173479196 26.902330553 -1.061430252 XXXX 1 ob O -1.050
-O206 1.734140212 24.157946693 -1.064187192 XXXX 1 ob O -1.050
-O207 4.333879527 25.189409496 -0.993425143 XXXX 1 oh O -0.950
-O208 5.659147615 23.474124591 -3.298245183 XXXX 1 ob O -1.050
-O209 2.186449168 25.494929966 -3.293650032 XXXX 1 ob O -1.050
-O210 3.055070652 22.989652577 -3.055632561 XXXX 1 ob O -1.050
-H35 3.242329269 25.196268011 -1.194847627 XXXX 1 ho H 0.425
-Al36 0.134008966 20.917264214 -0.000000000 XXXX 1 ao Al 1.575
-Si71 4.532149175 22.494475151 -2.679766593 XXXX 1 st Si 2.100
-Si72 4.439483594 19.547536402 -2.686199476 XXXX 1 st Si 2.100
-O211 4.725311739 22.419419242 -1.061430252 XXXX 1 ob O -1.050
-O212 4.285972755 19.675035382 -1.064187192 XXXX 1 ob O -1.050
-O213 1.725712222 20.706498185 -0.993425143 XXXX 1 oh O -0.950
-O214 3.050980310 18.991213281 -3.298245183 XXXX 1 ob O -1.050
-O215 4.738281711 21.012018655 -3.293650032 XXXX 1 ob O -1.050
-O216 5.606903195 18.506741266 -3.055632561 XXXX 1 ob O -1.050
-H36 0.634161964 20.713356700 -1.194847627 XXXX 1 ho H 0.425
-Al37 7.859497233 19.428937582 0.000000000 XXXX 1 ao Al 1.575
-Si73 8.677691633 26.817549267 2.679766593 XXXX 1 st Si 2.100
-Si74 8.714022453 20.798665395 2.686199476 XXXX 1 st Si 2.100
-O217 8.428194308 17.926782555 1.061430252 XXXX 1 ob O -1.050
-O218 8.867533292 20.671166415 1.064187192 XXXX 1 ob O -1.050
-O219 6.267793977 19.639703611 0.993425143 XXXX 1 oh O -0.950
-O220 4.942525889 21.354988516 3.298245183 XXXX 1 ob O -1.050
-O221 8.415224336 19.334183142 3.293650032 XXXX 1 ob O -1.050
-O222 7.546602851 21.839460531 3.055632561 XXXX 1 ob O -1.050
-H37 7.359344235 19.632845097 1.194847627 XXXX 1 ho H 0.425
-Al38 10.467664538 23.911848893 0.000000000 XXXX 1 ao Al 1.575
-Si75 6.069524329 22.334637956 2.679766593 XXXX 1 st Si 2.100
-Si76 6.162189910 25.281576706 2.686199476 XXXX 1 st Si 2.100
-O223 5.876361765 22.409693865 1.061430252 XXXX 1 ob O -1.050
-O224 6.315700749 25.154077726 1.064187192 XXXX 1 ob O -1.050
-O225 8.875961282 24.122614922 0.993425143 XXXX 1 oh O -0.950
-O226 7.550693193 25.837899827 3.298245183 XXXX 1 ob O -1.050
-O227 5.863391793 23.817094453 3.293650032 XXXX 1 ob O -1.050
-O228 4.994770309 26.322371841 3.055632561 XXXX 1 ob O -1.050
-H38 9.967511539 24.115756408 1.194847627 XXXX 1 ho H 0.425
-Al39 7.902176118 25.400175525 -0.000000000 XXXX 1 ao Al 1.575
-Si77 7.083981718 18.011563840 -2.679766593 XXXX 1 st Si 2.100
-Si78 7.047650898 24.030447712 -2.686199476 XXXX 1 st Si 2.100
-O229 7.333479044 26.902330553 -1.061430252 XXXX 1 ob O -1.050
-O230 6.894140060 24.157946693 -1.064187192 XXXX 1 ob O -1.050
-O231 9.493879374 25.189409496 -0.993425143 XXXX 1 oh O -0.950
-O232 10.819147462 23.474124591 -3.298245183 XXXX 1 ob O -1.050
-O233 7.346449015 25.494929966 -3.293650032 XXXX 1 ob O -1.050
-O234 8.215070500 22.989652577 -3.055632561 XXXX 1 ob O -1.050
-H39 8.402329117 25.196268011 -1.194847627 XXXX 1 ho H 0.425
-Al40 5.294008814 20.917264214 -0.000000000 XXXX 1 ao Al 1.575
-Si79 9.692149023 22.494475151 -2.679766593 XXXX 1 st Si 2.100
-Si80 9.599483441 19.547536402 -2.686199476 XXXX 1 st Si 2.100
-O235 9.885311586 22.419419242 -1.061430252 XXXX 1 ob O -1.050
-O236 9.445972602 19.675035382 -1.064187192 XXXX 1 ob O -1.050
-O237 6.885712070 20.706498185 -0.993425143 XXXX 1 oh O -0.950
-O238 8.210980158 18.991213281 -3.298245183 XXXX 1 ob O -1.050
-O239 9.898281558 21.012018655 -3.293650032 XXXX 1 ob O -1.050
-O240 10.766903043 18.506741266 -3.055632561 XXXX 1 ob O -1.050
-H40 5.794161812 20.713356700 -1.194847627 XXXX 1 ho H 0.425
-Al41 13.019497080 19.428937582 0.000000000 XXXX 1 ao Al 1.575
-Si81 13.837691481 26.817549267 2.679766593 XXXX 1 st Si 2.100
-Si82 13.874022301 20.798665395 2.686199476 XXXX 1 st Si 2.100
-O241 13.588194155 17.926782555 1.061430252 XXXX 1 ob O -1.050
-O242 14.027533139 20.671166415 1.064187192 XXXX 1 ob O -1.050
-O243 11.427793825 19.639703611 0.993425143 XXXX 1 oh O -0.950
-O244 10.102525736 21.354988516 3.298245183 XXXX 1 ob O -1.050
-O245 13.575224183 19.334183142 3.293650032 XXXX 1 ob O -1.050
-O246 12.706602699 21.839460531 3.055632561 XXXX 1 ob O -1.050
-H41 12.519344082 19.632845097 1.194847627 XXXX 1 ho H 0.425
-Al42 15.627664385 23.911848893 0.000000000 XXXX 1 ao Al 1.575
-Si83 11.229524176 22.334637956 2.679766593 XXXX 1 st Si 2.100
-Si84 11.322189758 25.281576706 2.686199476 XXXX 1 st Si 2.100
-O247 11.036361612 22.409693865 1.061430252 XXXX 1 ob O -1.050
-O248 11.475700596 25.154077726 1.064187192 XXXX 1 ob O -1.050
-O249 14.035961129 24.122614922 0.993425143 XXXX 1 oh O -0.950
-O250 12.710693041 25.837899827 3.298245183 XXXX 1 ob O -1.050
-O251 11.023391640 23.817094453 3.293650032 XXXX 1 ob O -1.050
-O252 10.154770156 26.322371841 3.055632561 XXXX 1 ob O -1.050
-H42 15.127511387 24.115756408 1.194847627 XXXX 1 ho H 0.425
-Al43 13.062175966 25.400175525 -0.000000000 XXXX 1 ao Al 1.575
-Si85 12.243981565 18.011563840 -2.679766593 XXXX 1 st Si 2.100
-Si86 12.207650746 24.030447712 -2.686199476 XXXX 1 st Si 2.100
-O253 12.493478891 26.902330553 -1.061430252 XXXX 1 ob O -1.050
-O254 12.054139907 24.157946693 -1.064187192 XXXX 1 ob O -1.050
-O255 14.653879222 25.189409496 -0.993425143 XXXX 1 oh O -0.950
-O256 15.979147310 23.474124591 -3.298245183 XXXX 1 ob O -1.050
-O257 12.506448863 25.494929966 -3.293650032 XXXX 1 ob O -1.050
-O258 13.375070347 22.989652577 -3.055632561 XXXX 1 ob O -1.050
-H43 13.562328964 25.196268011 -1.194847627 XXXX 1 ho H 0.425
-Al44 10.454008661 20.917264214 -0.000000000 XXXX 1 ao Al 1.575
-Si87 14.852148870 22.494475151 -2.679766593 XXXX 1 st Si 2.100
-Si88 14.759483288 19.547536402 -2.686199476 XXXX 1 st Si 2.100
-O259 15.045311434 22.419419242 -1.061430252 XXXX 1 ob O -1.050
-O260 14.605972450 19.675035382 -1.064187192 XXXX 1 ob O -1.050
-O261 12.045711917 20.706498185 -0.993425143 XXXX 1 oh O -0.950
-O262 13.370980005 18.991213281 -3.298245183 XXXX 1 ob O -1.050
-O263 15.058281406 21.012018655 -3.293650032 XXXX 1 ob O -1.050
-O264 15.926902890 18.506741266 -3.055632561 XXXX 1 ob O -1.050
-H44 10.954161659 20.713356700 -1.194847627 XXXX 1 ho H 0.425
-Al45 18.179496928 19.428937582 0.000000000 XXXX 1 ao Al 1.575
-Si89 18.997691328 26.817549267 2.679766593 XXXX 1 st Si 2.100
-Si90 19.034022148 20.798665395 2.686199476 XXXX 1 st Si 2.100
-O265 18.748194002 17.926782555 1.061430252 XXXX 1 ob O -1.050
-O266 19.187532987 20.671166415 1.064187192 XXXX 1 ob O -1.050
-O267 16.587793672 19.639703611 0.993425143 XXXX 1 oh O -0.950
-O268 15.262525584 21.354988516 3.298245183 XXXX 1 ob O -1.050
-O269 18.735224031 19.334183142 3.293650032 XXXX 1 ob O -1.050
-O270 17.866602546 21.839460531 3.055632561 XXXX 1 ob O -1.050
-H45 17.679343930 19.632845097 1.194847627 XXXX 1 ho H 0.425
-Al46 20.787664232 23.911848893 0.000000000 XXXX 1 ao Al 1.575
-Si91 16.389524024 22.334637956 2.679766593 XXXX 1 st Si 2.100
-Si92 16.482189605 25.281576706 2.686199476 XXXX 1 st Si 2.100
-O271 16.196361460 22.409693865 1.061430252 XXXX 1 ob O -1.050
-O272 16.635700444 25.154077726 1.064187192 XXXX 1 ob O -1.050
-O273 19.195960977 24.122614922 0.993425143 XXXX 1 oh O -0.950
-O274 17.870692888 25.837899827 3.298245183 XXXX 1 ob O -1.050
-O275 16.183391488 23.817094453 3.293650032 XXXX 1 ob O -1.050
-O276 15.314770003 26.322371841 3.055632561 XXXX 1 ob O -1.050
-H46 20.287511234 24.115756408 1.194847627 XXXX 1 ho H 0.425
-Al47 18.222175813 25.400175525 0.000000000 XXXX 1 ao Al 1.575
-Si93 17.403981413 18.011563840 -2.679766593 XXXX 1 st Si 2.100
-Si94 17.367650593 24.030447712 -2.686199476 XXXX 1 st Si 2.100
-O277 17.653478738 26.902330553 -1.061430252 XXXX 1 ob O -1.050
-O278 17.214139754 24.157946693 -1.064187192 XXXX 1 ob O -1.050
-O279 19.813879069 25.189409496 -0.993425143 XXXX 1 oh O -0.950
-O280 21.139147157 23.474124591 -3.298245183 XXXX 1 ob O -1.050
-O281 17.666448710 25.494929966 -3.293650032 XXXX 1 ob O -1.050
-O282 18.535070195 22.989652577 -3.055632561 XXXX 1 ob O -1.050
-H47 18.722328811 25.196268011 -1.194847627 XXXX 1 ho H 0.425
-Al48 15.614008508 20.917264214 -0.000000000 XXXX 1 ao Al 1.575
-Si95 20.012148717 22.494475151 -2.679766593 XXXX 1 st Si 2.100
-Si96 19.919483136 19.547536402 -2.686199476 XXXX 1 st Si 2.100
-O283 20.205311281 22.419419242 -1.061430252 XXXX 1 ob O -1.050
-O284 19.765972297 19.675035382 -1.064187192 XXXX 1 ob O -1.050
-O285 17.205711764 20.706498185 -0.993425143 XXXX 1 oh O -0.950
-O286 18.530979853 18.991213281 -3.298245183 XXXX 1 ob O -1.050
-O287 20.218281253 21.012018655 -3.293650032 XXXX 1 ob O -1.050
-O288 21.086902737 18.506741266 -3.055632561 XXXX 1 ob O -1.050
-H48 16.114161507 20.713356700 -1.194847627 XXXX 1 ho H 0.425
-Al49 2.755832147 28.394760204 0.000000000 XXXX 1 ao Al 1.575
-Si97 3.574026548 35.783371889 2.679766593 XXXX 1 st Si 2.100
-Si98 3.610357368 29.764488017 2.686199476 XXXX 1 st Si 2.100
-O289 3.324529222 26.892605176 1.061430252 XXXX 1 ob O -1.050
-O290 3.763868206 29.636989036 1.064187192 XXXX 1 ob O -1.050
-O291 1.164128892 28.605526233 0.993425143 XXXX 1 oh O -0.950
-O292 -0.161139197 30.320811138 3.298245183 XXXX 1 ob O -1.050
-O293 3.311559250 28.300005764 3.293650032 XXXX 1 ob O -1.050
-O294 2.442937766 30.805283152 3.055632561 XXXX 1 ob O -1.050
-H49 2.255679149 28.598667719 1.194847627 XXXX 1 ho H 0.425
-Al50 5.363999452 32.877671515 0.000000000 XXXX 1 ao Al 1.575
-Si99 0.965859243 31.300460578 2.679766593 XXXX 1 st Si 2.100
-Si100 1.058524825 34.247399328 2.686199476 XXXX 1 st Si 2.100
-O295 0.772696679 31.375516487 1.061430252 XXXX 1 ob O -1.050
-O296 1.212035663 34.119900347 1.064187192 XXXX 1 ob O -1.050
-O297 3.772296196 33.088437544 0.993425143 XXXX 1 oh O -0.950
-O298 2.447028108 34.803722448 3.298245183 XXXX 1 ob O -1.050
-O299 0.759726707 32.782917074 3.293650032 XXXX 1 ob O -1.050
-O300 -0.108894777 35.288194463 3.055632561 XXXX 1 ob O -1.050
-H50 4.863846454 33.081579029 1.194847627 XXXX 1 ho H 0.425
-Al51 2.798511033 34.365998147 -0.000000000 XXXX 1 ao Al 1.575
-Si101 1.980316632 26.977386462 -2.679766593 XXXX 1 st Si 2.100
-Si102 1.943985813 32.996270334 -2.686199476 XXXX 1 st Si 2.100
-O301 2.229813958 35.868153174 -1.061430252 XXXX 1 ob O -1.050
-O302 1.790474974 33.123769314 -1.064187192 XXXX 1 ob O -1.050
-O303 4.390214289 34.155232118 -0.993425143 XXXX 1 oh O -0.950
-O304 5.715482377 32.439947213 -3.298245183 XXXX 1 ob O -1.050
-O305 2.242783930 34.460752587 -3.293650032 XXXX 1 ob O -1.050
-O306 3.111405414 31.955475198 -3.055632561 XXXX 1 ob O -1.050
-H51 3.298664031 34.162090632 -1.194847627 XXXX 1 ho H 0.425
-Al52 0.190343728 29.883086836 -0.000000000 XXXX 1 ao Al 1.575
-Si103 4.588483937 31.460297773 -2.679766593 XXXX 1 st Si 2.100
-Si104 4.495818355 28.513359023 -2.686199476 XXXX 1 st Si 2.100
-O307 4.781646501 31.385241864 -1.061430252 XXXX 1 ob O -1.050
-O308 4.342307517 28.640858004 -1.064187192 XXXX 1 ob O -1.050
-O309 1.782046984 29.672320807 -0.993425143 XXXX 1 oh O -0.950
-O310 3.107315072 27.957035902 -3.298245183 XXXX 1 ob O -1.050
-O311 4.794616473 29.977841276 -3.293650032 XXXX 1 ob O -1.050
-O312 5.663237957 27.472563888 -3.055632561 XXXX 1 ob O -1.050
-H52 0.690496726 29.679179321 -1.194847627 XXXX 1 ho H 0.425
-Al53 7.915831995 28.394760204 0.000000000 XXXX 1 ao Al 1.575
-Si105 8.734026395 35.783371889 2.679766593 XXXX 1 st Si 2.100
-Si106 8.770357215 29.764488017 2.686199476 XXXX 1 st Si 2.100
-O313 8.484529069 26.892605176 1.061430252 XXXX 1 ob O -1.050
-O314 8.923868054 29.636989036 1.064187192 XXXX 1 ob O -1.050
-O315 6.324128739 28.605526233 0.993425143 XXXX 1 oh O -0.950
-O316 4.998860651 30.320811138 3.298245183 XXXX 1 ob O -1.050
-O317 8.471559098 28.300005764 3.293650032 XXXX 1 ob O -1.050
-O318 7.602937613 30.805283152 3.055632561 XXXX 1 ob O -1.050
-H53 7.415678997 28.598667719 1.194847627 XXXX 1 ho H 0.425
-Al54 10.523999299 32.877671515 0.000000000 XXXX 1 ao Al 1.575
-Si107 6.125859090 31.300460578 2.679766593 XXXX 1 st Si 2.100
-Si108 6.218524672 34.247399328 2.686199476 XXXX 1 st Si 2.100
-O319 5.932696527 31.375516487 1.061430252 XXXX 1 ob O -1.050
-O320 6.372035511 34.119900347 1.064187192 XXXX 1 ob O -1.050
-O321 8.932296044 33.088437544 0.993425143 XXXX 1 oh O -0.950
-O322 7.607027955 34.803722448 3.298245183 XXXX 1 ob O -1.050
-O323 5.919726555 32.782917074 3.293650032 XXXX 1 ob O -1.050
-O324 5.051105070 35.288194463 3.055632561 XXXX 1 ob O -1.050
-H54 10.023846301 33.081579029 1.194847627 XXXX 1 ho H 0.425
-Al55 7.958510880 34.365998147 -0.000000000 XXXX 1 ao Al 1.575
-Si109 7.140316480 26.977386462 -2.679766593 XXXX 1 st Si 2.100
-Si110 7.103985660 32.996270334 -2.686199476 XXXX 1 st Si 2.100
-O325 7.389813805 35.868153174 -1.061430252 XXXX 1 ob O -1.050
-O326 6.950474821 33.123769314 -1.064187192 XXXX 1 ob O -1.050
-O327 9.550214136 34.155232118 -0.993425143 XXXX 1 oh O -0.950
-O328 10.875482224 32.439947213 -3.298245183 XXXX 1 ob O -1.050
-O329 7.402783777 34.460752587 -3.293650032 XXXX 1 ob O -1.050
-O330 8.271405262 31.955475198 -3.055632561 XXXX 1 ob O -1.050
-H55 8.458663878 34.162090632 -1.194847627 XXXX 1 ho H 0.425
-Al56 5.350343575 29.883086836 -0.000000000 XXXX 1 ao Al 1.575
-Si111 9.748483784 31.460297773 -2.679766593 XXXX 1 st Si 2.100
-Si112 9.655818203 28.513359023 -2.686199476 XXXX 1 st Si 2.100
-O331 9.941646348 31.385241864 -1.061430252 XXXX 1 ob O -1.050
-O332 9.502307364 28.640858004 -1.064187192 XXXX 1 ob O -1.050
-O333 6.942046831 29.672320807 -0.993425143 XXXX 1 oh O -0.950
-O334 8.267314920 27.957035902 -3.298245183 XXXX 1 ob O -1.050
-O335 9.954616320 29.977841276 -3.293650032 XXXX 1 ob O -1.050
-O336 10.823237804 27.472563888 -3.055632561 XXXX 1 ob O -1.050
-H56 5.850496574 29.679179321 -1.194847627 XXXX 1 ho H 0.425
-Al57 13.075831842 28.394760204 0.000000000 XXXX 1 ao Al 1.575
-Si113 13.894026243 35.783371889 2.679766593 XXXX 1 st Si 2.100
-Si114 13.930357062 29.764488017 2.686199476 XXXX 1 st Si 2.100
-O337 13.644528917 26.892605176 1.061430252 XXXX 1 ob O -1.050
-O338 14.083867901 29.636989036 1.064187192 XXXX 1 ob O -1.050
-O339 11.484128586 28.605526233 0.993425143 XXXX 1 oh O -0.950
-O340 10.158860498 30.320811138 3.298245183 XXXX 1 ob O -1.050
-O341 13.631558945 28.300005764 3.293650032 XXXX 1 ob O -1.050
-O342 12.762937461 30.805283152 3.055632561 XXXX 1 ob O -1.050
-H57 12.575678844 28.598667719 1.194847627 XXXX 1 ho H 0.425
-Al58 15.683999147 32.877671515 0.000000000 XXXX 1 ao Al 1.575
-Si115 11.285858938 31.300460578 2.679766593 XXXX 1 st Si 2.100
-Si116 11.378524520 34.247399328 2.686199476 XXXX 1 st Si 2.100
-O343 11.092696374 31.375516487 1.061430252 XXXX 1 ob O -1.050
-O344 11.532035358 34.119900347 1.064187192 XXXX 1 ob O -1.050
-O345 14.092295891 33.088437544 0.993425143 XXXX 1 oh O -0.950
-O346 12.767027803 34.803722448 3.298245183 XXXX 1 ob O -1.050
-O347 11.079726402 32.782917074 3.293650032 XXXX 1 ob O -1.050
-O348 10.211104918 35.288194463 3.055632561 XXXX 1 ob O -1.050
-H58 15.183846149 33.081579029 1.194847627 XXXX 1 ho H 0.425
-Al59 13.118510728 34.365998147 -0.000000000 XXXX 1 ao Al 1.575
-Si117 12.300316327 26.977386462 -2.679766593 XXXX 1 st Si 2.100
-Si118 12.263985507 32.996270334 -2.686199476 XXXX 1 st Si 2.100
-O349 12.549813653 35.868153174 -1.061430252 XXXX 1 ob O -1.050
-O350 12.110474669 33.123769314 -1.064187192 XXXX 1 ob O -1.050
-O351 14.710213983 34.155232118 -0.993425143 XXXX 1 oh O -0.950
-O352 16.035482072 32.439947213 -3.298245183 XXXX 1 ob O -1.050
-O353 12.562783625 34.460752587 -3.293650032 XXXX 1 ob O -1.050
-O354 13.431405109 31.955475198 -3.055632561 XXXX 1 ob O -1.050
-H59 13.618663726 34.162090632 -1.194847627 XXXX 1 ho H 0.425
-Al60 10.510343423 29.883086836 -0.000000000 XXXX 1 ao Al 1.575
-Si119 14.908483632 31.460297773 -2.679766593 XXXX 1 st Si 2.100
-Si120 14.815818050 28.513359023 -2.686199476 XXXX 1 st Si 2.100
-O355 15.101646196 31.385241864 -1.061430252 XXXX 1 ob O -1.050
-O356 14.662307212 28.640858004 -1.064187192 XXXX 1 ob O -1.050
-O357 12.102046679 29.672320807 -0.993425143 XXXX 1 oh O -0.950
-O358 13.427314767 27.957035902 -3.298245183 XXXX 1 ob O -1.050
-O359 15.114616168 29.977841276 -3.293650032 XXXX 1 ob O -1.050
-O360 15.983237652 27.472563888 -3.055632561 XXXX 1 ob O -1.050
-H60 11.010496421 29.679179321 -1.194847627 XXXX 1 ho H 0.425
-Al61 18.235831690 28.394760204 0.000000000 XXXX 1 ao Al 1.575
-Si121 19.054026090 35.783371889 2.679766593 XXXX 1 st Si 2.100
-Si122 19.090356910 29.764488017 2.686199476 XXXX 1 st Si 2.100
-O361 18.804528764 26.892605176 1.061430252 XXXX 1 ob O -1.050
-O362 19.243867748 29.636989036 1.064187192 XXXX 1 ob O -1.050
-O363 16.644128434 28.605526233 0.993425143 XXXX 1 oh O -0.950
-O364 15.318860345 30.320811138 3.298245183 XXXX 1 ob O -1.050
-O365 18.791558792 28.300005764 3.293650032 XXXX 1 ob O -1.050
-O366 17.922937308 30.805283152 3.055632561 XXXX 1 ob O -1.050
-H61 17.735678691 28.598667719 1.194847627 XXXX 1 ho H 0.425
-Al62 20.843998994 32.877671515 0.000000000 XXXX 1 ao Al 1.575
-Si123 16.445858785 31.300460578 2.679766593 XXXX 1 st Si 2.100
-Si124 16.538524367 34.247399328 2.686199476 XXXX 1 st Si 2.100
-O367 16.252696221 31.375516487 1.061430252 XXXX 1 ob O -1.050
-O368 16.692035206 34.119900347 1.064187192 XXXX 1 ob O -1.050
-O369 19.252295738 33.088437544 0.993425143 XXXX 1 oh O -0.950
-O370 17.927027650 34.803722448 3.298245183 XXXX 1 ob O -1.050
-O371 16.239726250 32.782917074 3.293650032 XXXX 1 ob O -1.050
-O372 15.371104765 35.288194463 3.055632561 XXXX 1 ob O -1.050
-H62 20.343845996 33.081579029 1.194847627 XXXX 1 ho H 0.425
-Al63 18.278510575 34.365998147 0.000000000 XXXX 1 ao Al 1.575
-Si125 17.460316175 26.977386462 -2.679766593 XXXX 1 st Si 2.100
-Si126 17.423985355 32.996270334 -2.686199476 XXXX 1 st Si 2.100
-O373 17.709813500 35.868153174 -1.061430252 XXXX 1 ob O -1.050
-O374 17.270474516 33.123769314 -1.064187192 XXXX 1 ob O -1.050
-O375 19.870213831 34.155232118 -0.993425143 XXXX 1 oh O -0.950
-O376 21.195481919 32.439947213 -3.298245183 XXXX 1 ob O -1.050
-O377 17.722783472 34.460752587 -3.293650032 XXXX 1 ob O -1.050
-O378 18.591404956 31.955475198 -3.055632561 XXXX 1 ob O -1.050
-H63 18.778663573 34.162090632 -1.194847627 XXXX 1 ho H 0.425
-Al64 15.670343270 29.883086836 0.000000000 XXXX 1 ao Al 1.575
-Si127 20.068483479 31.460297773 -2.679766593 XXXX 1 st Si 2.100
-Si128 19.975817898 28.513359023 -2.686199476 XXXX 1 st Si 2.100
-O379 20.261646043 31.385241864 -1.061430252 XXXX 1 ob O -1.050
-O380 19.822307059 28.640858004 -1.064187192 XXXX 1 ob O -1.050
-O381 17.262046526 29.672320807 -0.993425143 XXXX 1 oh O -0.950
-O382 18.587314614 27.957035902 -3.298245183 XXXX 1 ob O -1.050
-O383 20.274616015 29.977841276 -3.293650032 XXXX 1 ob O -1.050
-O384 21.143237499 27.472563888 -3.055632561 XXXX 1 ob O -1.050
-H64 16.170496269 29.679179321 -1.194847627 XXXX 1 ho H 0.425
-Al65 0.889889112 1.315464043 9.189872068 XXXX 1 ao Al 1.575
-Si129 1.708083513 8.704075727 11.869638662 XXXX 1 st Si 2.100
-Si130 1.744414333 2.685191855 11.876071544 XXXX 1 st Si 2.100
-O385 1.458586187 -0.186690985 10.251302321 XXXX 1 ob O -1.050
-O386 1.897925171 2.557692875 10.254059261 XXXX 1 ob O -1.050
-O387 -0.701814143 1.526230072 10.183297212 XXXX 1 oh O -0.950
-O388 -2.027082232 3.241514976 12.488117251 XXXX 1 ob O -1.050
-O389 1.445616215 1.220709602 12.483522100 XXXX 1 ob O -1.050
-O390 0.576994731 3.725986991 12.245504630 XXXX 1 ob O -1.050
-H65 0.389736114 1.519371557 10.384719696 XXXX 1 ho H 0.425
-Al66 3.498056417 5.798375353 9.189872068 XXXX 1 ao Al 1.575
-Si131 -0.900083792 4.221164417 11.869638662 XXXX 1 st Si 2.100
-Si132 -0.807418210 7.168103166 11.876071544 XXXX 1 st Si 2.100
-O391 -1.093246356 4.296220326 10.251302321 XXXX 1 ob O -1.050
-O392 -0.653907372 7.040604186 10.254059261 XXXX 1 ob O -1.050
-O393 1.906353161 6.009141382 10.183297212 XXXX 1 oh O -0.950
-O394 0.581085073 7.724426287 12.488117251 XXXX 1 ob O -1.050
-O395 -1.106216328 5.703620913 12.483522100 XXXX 1 ob O -1.050
-O396 -1.974837812 8.208898302 12.245504630 XXXX 1 ob O -1.050
-H66 2.997903419 6.002282868 10.384719696 XXXX 1 ho H 0.425
-Al67 0.932567998 7.286701985 9.189872068 XXXX 1 ao Al 1.575
-Si133 0.114373597 -0.101909699 6.510105475 XXXX 1 st Si 2.100
-Si134 0.078042778 5.916974173 6.503672592 XXXX 1 st Si 2.100
-O397 0.363870923 8.788857013 8.128441816 XXXX 1 ob O -1.050
-O398 -0.075468061 6.044473153 8.125684876 XXXX 1 ob O -1.050
-O399 2.524271254 7.075935956 8.196446925 XXXX 1 oh O -0.950
-O400 3.849539342 5.360651052 5.891626886 XXXX 1 ob O -1.050
-O401 0.376840895 7.381456426 5.896222036 XXXX 1 ob O -1.050
-O402 1.245462379 4.876179037 6.134239507 XXXX 1 ob O -1.050
-H67 1.432720996 7.082794471 7.995024441 XXXX 1 ho H 0.425
-Al68 -1.675599307 2.803790675 9.189872068 XXXX 1 ao Al 1.575
-Si135 2.722540902 4.381001611 6.510105475 XXXX 1 st Si 2.100
-Si136 2.629875320 1.434062862 6.503672592 XXXX 1 st Si 2.100
-O403 2.915703466 4.305945702 8.128441816 XXXX 1 ob O -1.050
-O404 2.476364482 1.561561842 8.125684876 XXXX 1 ob O -1.050
-O405 -0.083896051 2.593024646 8.196446925 XXXX 1 oh O -0.950
-O406 1.241372037 0.877739741 5.891626886 XXXX 1 ob O -1.050
-O407 2.928673438 2.898545115 5.896222036 XXXX 1 ob O -1.050
-O408 3.797294922 0.393267726 6.134239507 XXXX 1 ob O -1.050
-H68 -1.175446309 2.599883160 7.995024441 XXXX 1 ho H 0.425
-Al69 6.049888960 1.315464043 9.189872068 XXXX 1 ao Al 1.575
-Si137 6.868083360 8.704075727 11.869638662 XXXX 1 st Si 2.100
-Si138 6.904414180 2.685191855 11.876071544 XXXX 1 st Si 2.100
-O409 6.618586034 -0.186690985 10.251302321 XXXX 1 ob O -1.050
-O410 7.057925019 2.557692875 10.254059261 XXXX 1 ob O -1.050
-O411 4.458185704 1.526230072 10.183297212 XXXX 1 oh O -0.950
-O412 3.132917616 3.241514976 12.488117251 XXXX 1 ob O -1.050
-O413 6.605616063 1.220709602 12.483522100 XXXX 1 ob O -1.050
-O414 5.736994578 3.725986991 12.245504630 XXXX 1 ob O -1.050
-H69 5.549735962 1.519371557 10.384719696 XXXX 1 ho H 0.425
-Al70 8.658056264 5.798375353 9.189872068 XXXX 1 ao Al 1.575
-Si139 4.259916056 4.221164417 11.869638662 XXXX 1 st Si 2.100
-Si140 4.352581637 7.168103166 11.876071544 XXXX 1 st Si 2.100
-O415 4.066753492 4.296220326 10.251302321 XXXX 1 ob O -1.050
-O416 4.506092476 7.040604186 10.254059261 XXXX 1 ob O -1.050
-O417 7.066353009 6.009141382 10.183297212 XXXX 1 oh O -0.950
-O418 5.741084920 7.724426287 12.488117251 XXXX 1 ob O -1.050
-O419 4.053783520 5.703620913 12.483522100 XXXX 1 ob O -1.050
-O420 3.185162036 8.208898302 12.245504630 XXXX 1 ob O -1.050
-H70 8.157903266 6.002282868 10.384719696 XXXX 1 ho H 0.425
-Al71 6.092567845 7.286701985 9.189872068 XXXX 1 ao Al 1.575
-Si141 5.274373445 -0.101909699 6.510105475 XXXX 1 st Si 2.100
-Si142 5.238042625 5.916974173 6.503672592 XXXX 1 st Si 2.100
-O421 5.523870771 8.788857013 8.128441816 XXXX 1 ob O -1.050
-O422 5.084531786 6.044473153 8.125684876 XXXX 1 ob O -1.050
-O423 7.684271101 7.075935956 8.196446925 XXXX 1 oh O -0.950
-O424 9.009539189 5.360651052 5.891626886 XXXX 1 ob O -1.050
-O425 5.536840742 7.381456426 5.896222036 XXXX 1 ob O -1.050
-O426 6.405462227 4.876179037 6.134239507 XXXX 1 ob O -1.050
-H71 6.592720843 7.082794471 7.995024441 XXXX 1 ho H 0.425
-Al72 3.484400541 2.803790675 9.189872068 XXXX 1 ao Al 1.575
-Si143 7.882540749 4.381001611 6.510105475 XXXX 1 st Si 2.100
-Si144 7.789875168 1.434062862 6.503672592 XXXX 1 st Si 2.100
-O427 8.075703313 4.305945702 8.128441816 XXXX 1 ob O -1.050
-O428 7.636364329 1.561561842 8.125684876 XXXX 1 ob O -1.050
-O429 5.076103796 2.593024646 8.196446925 XXXX 1 oh O -0.950
-O430 6.401371885 0.877739741 5.891626886 XXXX 1 ob O -1.050
-O431 8.088673285 2.898545115 5.896222036 XXXX 1 ob O -1.050
-O432 8.957294769 0.393267726 6.134239507 XXXX 1 ob O -1.050
-H72 3.984553539 2.599883160 7.995024441 XXXX 1 ho H 0.425
-Al73 11.209888807 1.315464043 9.189872068 XXXX 1 ao Al 1.575
-Si145 12.028083208 8.704075727 11.869638662 XXXX 1 st Si 2.100
-Si146 12.064414027 2.685191855 11.876071544 XXXX 1 st Si 2.100
-O433 11.778585882 -0.186690985 10.251302321 XXXX 1 ob O -1.050
-O434 12.217924866 2.557692875 10.254059261 XXXX 1 ob O -1.050
-O435 9.618185551 1.526230072 10.183297212 XXXX 1 oh O -0.950
-O436 8.292917463 3.241514976 12.488117251 XXXX 1 ob O -1.050
-O437 11.765615910 1.220709602 12.483522100 XXXX 1 ob O -1.050
-O438 10.896994426 3.725986991 12.245504630 XXXX 1 ob O -1.050
-H73 10.709735809 1.519371557 10.384719696 XXXX 1 ho H 0.425
-Al74 13.818056112 5.798375353 9.189872068 XXXX 1 ao Al 1.575
-Si147 9.419915903 4.221164417 11.869638662 XXXX 1 st Si 2.100
-Si148 9.512581485 7.168103166 11.876071544 XXXX 1 st Si 2.100
-O439 9.226753339 4.296220326 10.251302321 XXXX 1 ob O -1.050
-O440 9.666092323 7.040604186 10.254059261 XXXX 1 ob O -1.050
-O441 12.226352856 6.009141382 10.183297212 XXXX 1 oh O -0.950
-O442 10.901084768 7.724426287 12.488117251 XXXX 1 ob O -1.050
-O443 9.213783367 5.703620913 12.483522100 XXXX 1 ob O -1.050
-O444 8.345161883 8.208898302 12.245504630 XXXX 1 ob O -1.050
-H74 13.317903114 6.002282868 10.384719696 XXXX 1 ho H 0.425
-Al75 11.252567693 7.286701985 9.189872068 XXXX 1 ao Al 1.575
-Si149 10.434373292 -0.101909699 6.510105475 XXXX 1 st Si 2.100
-Si150 10.398042472 5.916974173 6.503672592 XXXX 1 st Si 2.100
-O445 10.683870618 8.788857013 8.128441816 XXXX 1 ob O -1.050
-O446 10.244531634 6.044473153 8.125684876 XXXX 1 ob O -1.050
-O447 12.844270948 7.075935956 8.196446925 XXXX 1 oh O -0.950
-O448 14.169539037 5.360651052 5.891626886 XXXX 1 ob O -1.050
-O449 10.696840590 7.381456426 5.896222036 XXXX 1 ob O -1.050
-O450 11.565462074 4.876179037 6.134239507 XXXX 1 ob O -1.050
-H75 11.752720691 7.082794471 7.995024441 XXXX 1 ho H 0.425
-Al76 8.644400388 2.803790675 9.189872068 XXXX 1 ao Al 1.575
-Si151 13.042540597 4.381001611 6.510105475 XXXX 1 st Si 2.100
-Si152 12.949875015 1.434062862 6.503672592 XXXX 1 st Si 2.100
-O451 13.235703161 4.305945702 8.128441816 XXXX 1 ob O -1.050
-O452 12.796364177 1.561561842 8.125684876 XXXX 1 ob O -1.050
-O453 10.236103644 2.593024646 8.196446925 XXXX 1 oh O -0.950
-O454 11.561371732 0.877739741 5.891626886 XXXX 1 ob O -1.050
-O455 13.248673133 2.898545115 5.896222036 XXXX 1 ob O -1.050
-O456 14.117294617 0.393267726 6.134239507 XXXX 1 ob O -1.050
-H76 9.144553386 2.599883160 7.995024441 XXXX 1 ho H 0.425
-Al77 16.369888655 1.315464043 9.189872068 XXXX 1 ao Al 1.575
-Si153 17.188083055 8.704075727 11.869638662 XXXX 1 st Si 2.100
-Si154 17.224413875 2.685191855 11.876071544 XXXX 1 st Si 2.100
-O457 16.938585729 -0.186690985 10.251302321 XXXX 1 ob O -1.050
-O458 17.377924713 2.557692875 10.254059261 XXXX 1 ob O -1.050
-O459 14.778185399 1.526230072 10.183297212 XXXX 1 oh O -0.950
-O460 13.452917311 3.241514976 12.488117251 XXXX 1 ob O -1.050
-O461 16.925615757 1.220709602 12.483522100 XXXX 1 ob O -1.050
-O462 16.056994273 3.725986991 12.245504630 XXXX 1 ob O -1.050
-H77 15.869735656 1.519371557 10.384719696 XXXX 1 ho H 0.425
-Al78 18.978055959 5.798375353 9.189872068 XXXX 1 ao Al 1.575
-Si155 14.579915750 4.221164417 11.869638662 XXXX 1 st Si 2.100
-Si156 14.672581332 7.168103166 11.876071544 XXXX 1 st Si 2.100
-O463 14.386753187 4.296220326 10.251302321 XXXX 1 ob O -1.050
-O464 14.826092171 7.040604186 10.254059261 XXXX 1 ob O -1.050
-O465 17.386352703 6.009141382 10.183297212 XXXX 1 oh O -0.950
-O466 16.061084615 7.724426287 12.488117251 XXXX 1 ob O -1.050
-O467 14.373783215 5.703620913 12.483522100 XXXX 1 ob O -1.050
-O468 13.505161730 8.208898302 12.245504630 XXXX 1 ob O -1.050
-H78 18.477902961 6.002282868 10.384719696 XXXX 1 ho H 0.425
-Al79 16.412567540 7.286701985 9.189872068 XXXX 1 ao Al 1.575
-Si157 15.594373140 -0.101909699 6.510105475 XXXX 1 st Si 2.100
-Si158 15.558042320 5.916974173 6.503672592 XXXX 1 st Si 2.100
-O469 15.843870465 8.788857013 8.128441816 XXXX 1 ob O -1.050
-O470 15.404531481 6.044473153 8.125684876 XXXX 1 ob O -1.050
-O471 18.004270796 7.075935956 8.196446925 XXXX 1 oh O -0.950
-O472 19.329538884 5.360651052 5.891626886 XXXX 1 ob O -1.050
-O473 15.856840437 7.381456426 5.896222036 XXXX 1 ob O -1.050
-O474 16.725461921 4.876179037 6.134239507 XXXX 1 ob O -1.050
-H79 16.912720538 7.082794471 7.995024441 XXXX 1 ho H 0.425
-Al80 13.804400235 2.803790675 9.189872068 XXXX 1 ao Al 1.575
-Si159 18.202540444 4.381001611 6.510105475 XXXX 1 st Si 2.100
-Si160 18.109874863 1.434062862 6.503672592 XXXX 1 st Si 2.100
-O475 18.395703008 4.305945702 8.128441816 XXXX 1 ob O -1.050
-O476 17.956364024 1.561561842 8.125684876 XXXX 1 ob O -1.050
-O477 15.396103491 2.593024646 8.196446925 XXXX 1 oh O -0.950
-O478 16.721371579 0.877739741 5.891626886 XXXX 1 ob O -1.050
-O479 18.408672980 2.898545115 5.896222036 XXXX 1 ob O -1.050
-O480 19.277294464 0.393267726 6.134239507 XXXX 1 ob O -1.050
-H80 14.304553234 2.599883160 7.995024441 XXXX 1 ho H 0.425
-Al81 0.946223874 10.281286664 9.189872068 XXXX 1 ao Al 1.575
-Si161 1.764418275 17.669898349 11.869638662 XXXX 1 st Si 2.100
-Si162 1.800749094 11.651014477 11.876071544 XXXX 1 st Si 2.100
-O481 1.514920949 8.779131636 10.251302321 XXXX 1 ob O -1.050
-O482 1.954259933 11.523515496 10.254059261 XXXX 1 ob O -1.050
-O483 -0.645479382 10.492052693 10.183297212 XXXX 1 oh O -0.950
-O484 -1.970747470 12.207337598 12.488117251 XXXX 1 ob O -1.050
-O485 1.501950977 10.186532224 12.483522100 XXXX 1 ob O -1.050
-O486 0.633329493 12.691809612 12.245504630 XXXX 1 ob O -1.050
-H81 0.446070876 10.485194179 10.384719696 XXXX 1 ho H 0.425
-Al82 3.554391179 14.764197975 9.189872068 XXXX 1 ao Al 1.575
-Si163 -0.843749030 13.186987038 11.869638662 XXXX 1 st Si 2.100
-Si164 -0.751083448 16.133925788 11.876071544 XXXX 1 st Si 2.100
-O487 -1.036911594 13.262042947 10.251302321 XXXX 1 ob O -1.050
-O488 -0.597572610 16.006426807 10.254059261 XXXX 1 ob O -1.050
-O489 1.962687923 14.974964004 10.183297212 XXXX 1 oh O -0.950
-O490 0.637419835 16.690248909 12.488117251 XXXX 1 ob O -1.050
-O491 -1.049881566 14.669443535 12.483522100 XXXX 1 ob O -1.050
-O492 -1.918503050 17.174720923 12.245504630 XXXX 1 ob O -1.050
-H82 3.054238181 14.968105490 10.384719696 XXXX 1 ho H 0.425
-Al83 0.988902760 16.252524607 9.189872068 XXXX 1 ao Al 1.575
-Si165 0.170708359 8.863912922 6.510105475 XXXX 1 st Si 2.100
-Si166 0.134377539 14.882796794 6.503672592 XXXX 1 st Si 2.100
-O493 0.420205685 17.754679635 8.128441816 XXXX 1 ob O -1.050
-O494 -0.019133299 15.010295775 8.125684876 XXXX 1 ob O -1.050
-O495 2.580606015 16.041758578 8.196446925 XXXX 1 oh O -0.950
-O496 3.905874104 14.326473673 5.891626886 XXXX 1 ob O -1.050
-O497 0.433175657 16.347279047 5.896222036 XXXX 1 ob O -1.050
-O498 1.301797141 13.842001659 6.134239507 XXXX 1 ob O -1.050
-H83 1.489055758 16.048617092 7.995024441 XXXX 1 ho H 0.425
-Al84 -1.619264545 11.769613296 9.189872068 XXXX 1 ao Al 1.575
-Si167 2.778875664 13.346824233 6.510105475 XXXX 1 st Si 2.100
-Si168 2.686210082 10.399885483 6.503672592 XXXX 1 st Si 2.100
-O499 2.972038228 13.271768324 8.128441816 XXXX 1 ob O -1.050
-O500 2.532699244 10.527384464 8.125684876 XXXX 1 ob O -1.050
-O501 -0.027561289 11.558847267 8.196446925 XXXX 1 oh O -0.950
-O502 1.297706799 9.843562362 5.891626886 XXXX 1 ob O -1.050
-O503 2.985008200 11.864367737 5.896222036 XXXX 1 ob O -1.050
-O504 3.853629684 9.359090348 6.134239507 XXXX 1 ob O -1.050
-H84 -1.119111547 11.565705782 7.995024441 XXXX 1 ho H 0.425
-Al85 6.106223722 10.281286664 9.189872068 XXXX 1 ao Al 1.575
-Si169 6.924418122 17.669898349 11.869638662 XXXX 1 st Si 2.100
-Si170 6.960748942 11.651014477 11.876071544 XXXX 1 st Si 2.100
-O505 6.674920796 8.779131636 10.251302321 XXXX 1 ob O -1.050
-O506 7.114259780 11.523515496 10.254059261 XXXX 1 ob O -1.050
-O507 4.514520466 10.492052693 10.183297212 XXXX 1 oh O -0.950
-O508 3.189252378 12.207337598 12.488117251 XXXX 1 ob O -1.050
-O509 6.661950824 10.186532224 12.483522100 XXXX 1 ob O -1.050
-O510 5.793329340 12.691809612 12.245504630 XXXX 1 ob O -1.050
-H85 5.606070723 10.485194179 10.384719696 XXXX 1 ho H 0.425
-Al86 8.714391026 14.764197975 9.189872068 XXXX 1 ao Al 1.575
-Si171 4.316250817 13.186987038 11.869638662 XXXX 1 st Si 2.100
-Si172 4.408916399 16.133925788 11.876071544 XXXX 1 st Si 2.100
-O511 4.123088254 13.262042947 10.251302321 XXXX 1 ob O -1.050
-O512 4.562427238 16.006426807 10.254059261 XXXX 1 ob O -1.050
-O513 7.122687770 14.974964004 10.183297212 XXXX 1 oh O -0.950
-O514 5.797419682 16.690248909 12.488117251 XXXX 1 ob O -1.050
-O515 4.110118282 14.669443535 12.483522100 XXXX 1 ob O -1.050
-O516 3.241496797 17.174720923 12.245504630 XXXX 1 ob O -1.050
-H86 8.214238028 14.968105490 10.384719696 XXXX 1 ho H 0.425
-Al87 6.148902607 16.252524607 9.189872068 XXXX 1 ao Al 1.575
-Si173 5.330708207 8.863912922 6.510105475 XXXX 1 st Si 2.100
-Si174 5.294377387 14.882796794 6.503672592 XXXX 1 st Si 2.100
-O517 5.580205532 17.754679635 8.128441816 XXXX 1 ob O -1.050
-O518 5.140866548 15.010295775 8.125684876 XXXX 1 ob O -1.050
-O519 7.740605863 16.041758578 8.196446925 XXXX 1 oh O -0.950
-O520 9.065873951 14.326473673 5.891626886 XXXX 1 ob O -1.050
-O521 5.593175504 16.347279047 5.896222036 XXXX 1 ob O -1.050
-O522 6.461796988 13.842001659 6.134239507 XXXX 1 ob O -1.050
-H87 6.649055605 16.048617092 7.995024441 XXXX 1 ho H 0.425
-Al88 3.540735302 11.769613296 9.189872068 XXXX 1 ao Al 1.575
-Si175 7.938875511 13.346824233 6.510105475 XXXX 1 st Si 2.100
-Si176 7.846209930 10.399885483 6.503672592 XXXX 1 st Si 2.100
-O523 8.132038075 13.271768324 8.128441816 XXXX 1 ob O -1.050
-O524 7.692699091 10.527384464 8.125684876 XXXX 1 ob O -1.050
-O525 5.132438558 11.558847267 8.196446925 XXXX 1 oh O -0.950
-O526 6.457706646 9.843562362 5.891626886 XXXX 1 ob O -1.050
-O527 8.145008047 11.864367737 5.896222036 XXXX 1 ob O -1.050
-O528 9.013629531 9.359090348 6.134239507 XXXX 1 ob O -1.050
-H88 4.040888301 11.565705782 7.995024441 XXXX 1 ho H 0.425
-Al89 11.266223569 10.281286664 9.189872068 XXXX 1 ao Al 1.575
-Si177 12.084417969 17.669898349 11.869638662 XXXX 1 st Si 2.100
-Si178 12.120748789 11.651014477 11.876071544 XXXX 1 st Si 2.100
-O529 11.834920644 8.779131636 10.251302321 XXXX 1 ob O -1.050
-O530 12.274259628 11.523515496 10.254059261 XXXX 1 ob O -1.050
-O531 9.674520313 10.492052693 10.183297212 XXXX 1 oh O -0.950
-O532 8.349252225 12.207337598 12.488117251 XXXX 1 ob O -1.050
-O533 11.821950672 10.186532224 12.483522100 XXXX 1 ob O -1.050
-O534 10.953329188 12.691809612 12.245504630 XXXX 1 ob O -1.050
-H89 10.766070571 10.485194179 10.384719696 XXXX 1 ho H 0.425
-Al90 13.874390874 14.764197975 9.189872068 XXXX 1 ao Al 1.575
-Si179 9.476250665 13.186987038 11.869638662 XXXX 1 st Si 2.100
-Si180 9.568916246 16.133925788 11.876071544 XXXX 1 st Si 2.100
-O535 9.283088101 13.262042947 10.251302321 XXXX 1 ob O -1.050
-O536 9.722427085 16.006426807 10.254059261 XXXX 1 ob O -1.050
-O537 12.282687618 14.974964004 10.183297212 XXXX 1 oh O -0.950
-O538 10.957419530 16.690248909 12.488117251 XXXX 1 ob O -1.050
-O539 9.270118129 14.669443535 12.483522100 XXXX 1 ob O -1.050
-O540 8.401496645 17.174720923 12.245504630 XXXX 1 ob O -1.050
-H90 13.374237875 14.968105490 10.384719696 XXXX 1 ho H 0.425
-Al91 11.308902454 16.252524607 9.189872068 XXXX 1 ao Al 1.575
-Si181 10.490708054 8.863912922 6.510105475 XXXX 1 st Si 2.100
-Si182 10.454377234 14.882796794 6.503672592 XXXX 1 st Si 2.100
-O541 10.740205380 17.754679635 8.128441816 XXXX 1 ob O -1.050
-O542 10.300866396 15.010295775 8.125684876 XXXX 1 ob O -1.050
-O543 12.900605710 16.041758578 8.196446925 XXXX 1 oh O -0.950
-O544 14.225873799 14.326473673 5.891626886 XXXX 1 ob O -1.050
-O545 10.753175352 16.347279047 5.896222036 XXXX 1 ob O -1.050
-O546 11.621796836 13.842001659 6.134239507 XXXX 1 ob O -1.050
-H91 11.809055453 16.048617092 7.995024441 XXXX 1 ho H 0.425
-Al92 8.700735150 11.769613296 9.189872068 XXXX 1 ao Al 1.575
-Si183 13.098875359 13.346824233 6.510105475 XXXX 1 st Si 2.100
-Si184 13.006209777 10.399885483 6.503672592 XXXX 1 st Si 2.100
-O547 13.292037923 13.271768324 8.128441816 XXXX 1 ob O -1.050
-O548 12.852698938 10.527384464 8.125684876 XXXX 1 ob O -1.050
-O549 10.292438406 11.558847267 8.196446925 XXXX 1 oh O -0.950
-O550 11.617706494 9.843562362 5.891626886 XXXX 1 ob O -1.050
-O551 13.305007894 11.864367737 5.896222036 XXXX 1 ob O -1.050
-O552 14.173629379 9.359090348 6.134239507 XXXX 1 ob O -1.050
-H92 9.200888148 11.565705782 7.995024441 XXXX 1 ho H 0.425
-Al93 16.426223417 10.281286664 9.189872068 XXXX 1 ao Al 1.575
-Si185 17.244417817 17.669898349 11.869638662 XXXX 1 st Si 2.100
-Si186 17.280748637 11.651014477 11.876071544 XXXX 1 st Si 2.100
-O553 16.994920491 8.779131636 10.251302321 XXXX 1 ob O -1.050
-O554 17.434259475 11.523515496 10.254059261 XXXX 1 ob O -1.050
-O555 14.834520161 10.492052693 10.183297212 XXXX 1 oh O -0.950
-O556 13.509252072 12.207337598 12.488117251 XXXX 1 ob O -1.050
-O557 16.981950519 10.186532224 12.483522100 XXXX 1 ob O -1.050
-O558 16.113329035 12.691809612 12.245504630 XXXX 1 ob O -1.050
-H93 15.926070418 10.485194179 10.384719696 XXXX 1 ho H 0.425
-Al94 19.034390721 14.764197975 9.189872068 XXXX 1 ao Al 1.575
-Si187 14.636250512 13.186987038 11.869638662 XXXX 1 st Si 2.100
-Si188 14.728916094 16.133925788 11.876071544 XXXX 1 st Si 2.100
-O559 14.443087948 13.262042947 10.251302321 XXXX 1 ob O -1.050
-O560 14.882426932 16.006426807 10.254059261 XXXX 1 ob O -1.050
-O561 17.442687465 14.974964004 10.183297212 XXXX 1 oh O -0.950
-O562 16.117419377 16.690248909 12.488117251 XXXX 1 ob O -1.050
-O563 14.430117977 14.669443535 12.483522100 XXXX 1 ob O -1.050
-O564 13.561496492 17.174720923 12.245504630 XXXX 1 ob O -1.050
-H94 18.534237723 14.968105490 10.384719696 XXXX 1 ho H 0.425
-Al95 16.468902302 16.252524607 9.189872068 XXXX 1 ao Al 1.575
-Si189 15.650707901 8.863912922 6.510105475 XXXX 1 st Si 2.100
-Si190 15.614377082 14.882796794 6.503672592 XXXX 1 st Si 2.100
-O565 15.900205227 17.754679635 8.128441816 XXXX 1 ob O -1.050
-O566 15.460866243 15.010295775 8.125684876 XXXX 1 ob O -1.050
-O567 18.060605558 16.041758578 8.196446925 XXXX 1 oh O -0.950
-O568 19.385873646 14.326473673 5.891626886 XXXX 1 ob O -1.050
-O569 15.913175199 16.347279047 5.896222036 XXXX 1 ob O -1.050
-O570 16.781796683 13.842001659 6.134239507 XXXX 1 ob O -1.050
-H95 16.969055300 16.048617092 7.995024441 XXXX 1 ho H 0.425
-Al96 13.860734997 11.769613296 9.189872068 XXXX 1 ao Al 1.575
-Si191 18.258875206 13.346824233 6.510105475 XXXX 1 st Si 2.100
-Si192 18.166209624 10.399885483 6.503672592 XXXX 1 st Si 2.100
-O571 18.452037770 13.271768324 8.128441816 XXXX 1 ob O -1.050
-O572 18.012698786 10.527384464 8.125684876 XXXX 1 ob O -1.050
-O573 15.452438253 11.558847267 8.196446925 XXXX 1 oh O -0.950
-O574 16.777706341 9.843562362 5.891626886 XXXX 1 ob O -1.050
-O575 18.465007742 11.864367737 5.896222036 XXXX 1 ob O -1.050
-O576 19.333629226 9.359090348 6.134239507 XXXX 1 ob O -1.050
-H96 14.360887995 11.565705782 7.995024441 XXXX 1 ho H 0.425
-Al97 1.002558636 19.247109286 9.189872068 XXXX 1 ao Al 1.575
-Si193 1.820753036 26.635720970 11.869638662 XXXX 1 st Si 2.100
-Si194 1.857083856 20.616837098 11.876071544 XXXX 1 st Si 2.100
-O577 1.571255711 17.744954258 10.251302321 XXXX 1 ob O -1.050
-O578 2.010594695 20.489338118 10.254059261 XXXX 1 ob O -1.050
-O579 -0.589144620 19.457875315 10.183297212 XXXX 1 oh O -0.950
-O580 -1.914412708 21.173160219 12.488117251 XXXX 1 ob O -1.050
-O581 1.558285739 19.152354845 12.483522100 XXXX 1 ob O -1.050
-O582 0.689664255 21.657632234 12.245504630 XXXX 1 ob O -1.050
-H97 0.502405638 19.451016800 10.384719696 XXXX 1 ho H 0.425
-Al98 3.610725941 23.730020596 9.189872068 XXXX 1 ao Al 1.575
-Si195 -0.787414268 22.152809660 11.869638662 XXXX 1 st Si 2.100
-Si196 -0.694748687 25.099748409 11.876071544 XXXX 1 st Si 2.100
-O583 -0.980576832 22.227865569 10.251302321 XXXX 1 ob O -1.050
-O584 -0.541237848 24.972249429 10.254059261 XXXX 1 ob O -1.050
-O585 2.019022685 23.940786625 10.183297212 XXXX 1 oh O -0.950
-O586 0.693754597 25.656071530 12.488117251 XXXX 1 ob O -1.050
-O587 -0.993546804 23.635266156 12.483522100 XXXX 1 ob O -1.050
-O588 -1.862168288 26.140543545 12.245504630 XXXX 1 ob O -1.050
-H98 3.110572942 23.933928111 10.384719696 XXXX 1 ho H 0.425
-Al99 1.045237521 25.218347228 9.189872068 XXXX 1 ao Al 1.575
-Si197 0.227043121 17.829735544 6.510105475 XXXX 1 st Si 2.100
-Si198 0.190712301 23.848619416 6.503672592 XXXX 1 st Si 2.100
-O589 0.476540447 26.720502256 8.128441816 XXXX 1 ob O -1.050
-O590 0.037201463 23.976118396 8.125684876 XXXX 1 ob O -1.050
-O591 2.636940777 25.007581199 8.196446925 XXXX 1 oh O -0.950
-O592 3.962208865 23.292296295 5.891626886 XXXX 1 ob O -1.050
-O593 0.489510419 25.313101669 5.896222036 XXXX 1 ob O -1.050
-O594 1.358131903 22.807824280 6.134239507 XXXX 1 ob O -1.050
-H99 1.545390520 25.014439714 7.995024441 XXXX 1 ho H 0.425
-Al100 -1.562929783 20.735435918 9.189872068 XXXX 1 ao Al 1.575
-Si199 2.835210426 22.312646854 6.510105475 XXXX 1 st Si 2.100
-Si200 2.742544844 19.365708105 6.503672592 XXXX 1 st Si 2.100
-O595 3.028372990 22.237590945 8.128441816 XXXX 1 ob O -1.050
-O596 2.589034005 19.493207085 8.125684876 XXXX 1 ob O -1.050
-O597 0.028773473 20.524669889 8.196446925 XXXX 1 oh O -0.950
-O598 1.354041561 18.809384984 5.891626886 XXXX 1 ob O -1.050
-O599 3.041342961 20.830190358 5.896222036 XXXX 1 ob O -1.050
-O600 3.909964446 18.324912969 6.134239507 XXXX 1 ob O -1.050
-H100 -1.062776785 20.531528403 7.995024441 XXXX 1 ho H 0.425
-Al101 6.162558483 19.247109286 9.189872068 XXXX 1 ao Al 1.575
-Si201 6.980752884 26.635720970 11.869638662 XXXX 1 st Si 2.100
-Si202 7.017083704 20.616837098 11.876071544 XXXX 1 st Si 2.100
-O601 6.731255558 17.744954258 10.251302321 XXXX 1 ob O -1.050
-O602 7.170594542 20.489338118 10.254059261 XXXX 1 ob O -1.050
-O603 4.570855228 19.457875315 10.183297212 XXXX 1 oh O -0.950
-O604 3.245587139 21.173160219 12.488117251 XXXX 1 ob O -1.050
-O605 6.718285586 19.152354845 12.483522100 XXXX 1 ob O -1.050
-O606 5.849664102 21.657632234 12.245504630 XXXX 1 ob O -1.050
-H101 5.662405485 19.451016800 10.384719696 XXXX 1 ho H 0.425
-Al102 8.770725788 23.730020596 9.189872068 XXXX 1 ao Al 1.575
-Si203 4.372585579 22.152809660 11.869638662 XXXX 1 st Si 2.100
-Si204 4.465251161 25.099748409 11.876071544 XXXX 1 st Si 2.100
-O607 4.179423015 22.227865569 10.251302321 XXXX 1 ob O -1.050
-O608 4.618761999 24.972249429 10.254059261 XXXX 1 ob O -1.050
-O609 7.179022532 23.940786625 10.183297212 XXXX 1 oh O -0.950
-O610 5.853754444 25.656071530 12.488117251 XXXX 1 ob O -1.050
-O611 4.166453043 23.635266156 12.483522100 XXXX 1 ob O -1.050
-O612 3.297831559 26.140543545 12.245504630 XXXX 1 ob O -1.050
-H102 8.270572790 23.933928111 10.384719696 XXXX 1 ho H 0.425
-Al103 6.205237369 25.218347228 9.189872068 XXXX 1 ao Al 1.575
-Si205 5.387042968 17.829735544 6.510105475 XXXX 1 st Si 2.100
-Si206 5.350712149 23.848619416 6.503672592 XXXX 1 st Si 2.100
-O613 5.636540294 26.720502256 8.128441816 XXXX 1 ob O -1.050
-O614 5.197201310 23.976118396 8.125684876 XXXX 1 ob O -1.050
-O615 7.796940625 25.007581199 8.196446925 XXXX 1 oh O -0.950
-O616 9.122208713 23.292296295 5.891626886 XXXX 1 ob O -1.050
-O617 5.649510266 25.313101669 5.896222036 XXXX 1 ob O -1.050
-O618 6.518131750 22.807824280 6.134239507 XXXX 1 ob O -1.050
-H103 6.705390367 25.014439714 7.995024441 XXXX 1 ho H 0.425
-Al104 3.597070064 20.735435918 9.189872068 XXXX 1 ao Al 1.575
-Si207 7.995210273 22.312646854 6.510105475 XXXX 1 st Si 2.100
-Si208 7.902544691 19.365708105 6.503672592 XXXX 1 st Si 2.100
-O619 8.188372837 22.237590945 8.128441816 XXXX 1 ob O -1.050
-O620 7.749033853 19.493207085 8.125684876 XXXX 1 ob O -1.050
-O621 5.188773320 20.524669889 8.196446925 XXXX 1 oh O -0.950
-O622 6.514041408 18.809384984 5.891626886 XXXX 1 ob O -1.050
-O623 8.201342809 20.830190358 5.896222036 XXXX 1 ob O -1.050
-O624 9.069964293 18.324912969 6.134239507 XXXX 1 ob O -1.050
-H104 4.097223062 20.531528403 7.995024441 XXXX 1 ho H 0.425
-Al105 11.322558331 19.247109286 9.189872068 XXXX 1 ao Al 1.575
-Si209 12.140752731 26.635720970 11.869638662 XXXX 1 st Si 2.100
-Si210 12.177083551 20.616837098 11.876071544 XXXX 1 st Si 2.100
-O625 11.891255406 17.744954258 10.251302321 XXXX 1 ob O -1.050
-O626 12.330594390 20.489338118 10.254059261 XXXX 1 ob O -1.050
-O627 9.730855075 19.457875315 10.183297212 XXXX 1 oh O -0.950
-O628 8.405586987 21.173160219 12.488117251 XXXX 1 ob O -1.050
-O629 11.878285434 19.152354845 12.483522100 XXXX 1 ob O -1.050
-O630 11.009663949 21.657632234 12.245504630 XXXX 1 ob O -1.050
-H105 10.822405333 19.451016800 10.384719696 XXXX 1 ho H 0.425
-Al106 13.930725636 23.730020596 9.189872068 XXXX 1 ao Al 1.575
-Si211 9.532585427 22.152809660 11.869638662 XXXX 1 st Si 2.100
-Si212 9.625251008 25.099748409 11.876071544 XXXX 1 st Si 2.100
-O631 9.339422863 22.227865569 10.251302321 XXXX 1 ob O -1.050
-O632 9.778761847 24.972249429 10.254059261 XXXX 1 ob O -1.050
-O633 12.339022380 23.940786625 10.183297212 XXXX 1 oh O -0.950
-O634 11.013754291 25.656071530 12.488117251 XXXX 1 ob O -1.050
-O635 9.326452891 23.635266156 12.483522100 XXXX 1 ob O -1.050
-O636 8.457831407 26.140543545 12.245504630 XXXX 1 ob O -1.050
-H106 13.430572637 23.933928111 10.384719696 XXXX 1 ho H 0.425
-Al107 11.365237216 25.218347228 9.189872068 XXXX 1 ao Al 1.575
-Si213 10.547042816 17.829735544 6.510105475 XXXX 1 st Si 2.100
-Si214 10.510711996 23.848619416 6.503672592 XXXX 1 st Si 2.100
-O637 10.796540142 26.720502256 8.128441816 XXXX 1 ob O -1.050
-O638 10.357201157 23.976118396 8.125684876 XXXX 1 ob O -1.050
-O639 12.956940472 25.007581199 8.196446925 XXXX 1 oh O -0.950
-O640 14.282208560 23.292296295 5.891626886 XXXX 1 ob O -1.050
-O641 10.809510113 25.313101669 5.896222036 XXXX 1 ob O -1.050
-O642 11.678131598 22.807824280 6.134239507 XXXX 1 ob O -1.050
-H107 11.865390214 25.014439714 7.995024441 XXXX 1 ho H 0.425
-Al108 8.757069912 20.735435918 9.189872068 XXXX 1 ao Al 1.575
-Si215 13.155210121 22.312646854 6.510105475 XXXX 1 st Si 2.100
-Si216 13.062544539 19.365708105 6.503672592 XXXX 1 st Si 2.100
-O643 13.348372684 22.237590945 8.128441816 XXXX 1 ob O -1.050
-O644 12.909033700 19.493207085 8.125684876 XXXX 1 ob O -1.050
-O645 10.348773167 20.524669889 8.196446925 XXXX 1 oh O -0.950
-O646 11.674041256 18.809384984 5.891626886 XXXX 1 ob O -1.050
-O647 13.361342656 20.830190358 5.896222036 XXXX 1 ob O -1.050
-O648 14.229964141 18.324912969 6.134239507 XXXX 1 ob O -1.050
-H108 9.257222910 20.531528403 7.995024441 XXXX 1 ho H 0.425
-Al109 16.482558178 19.247109286 9.189872068 XXXX 1 ao Al 1.575
-Si217 17.300752579 26.635720970 11.869638662 XXXX 1 st Si 2.100
-Si218 17.337083398 20.616837098 11.876071544 XXXX 1 st Si 2.100
-O649 17.051255253 17.744954258 10.251302321 XXXX 1 ob O -1.050
-O650 17.490594237 20.489338118 10.254059261 XXXX 1 ob O -1.050
-O651 14.890854922 19.457875315 10.183297212 XXXX 1 oh O -0.950
-O652 13.565586834 21.173160219 12.488117251 XXXX 1 ob O -1.050
-O653 17.038285281 19.152354845 12.483522100 XXXX 1 ob O -1.050
-O654 16.169663797 21.657632234 12.245504630 XXXX 1 ob O -1.050
-H109 15.982405180 19.451016800 10.384719696 XXXX 1 ho H 0.425
-Al110 19.090725483 23.730020596 9.189872068 XXXX 1 ao Al 1.575
-Si219 14.692585274 22.152809660 11.869638662 XXXX 1 st Si 2.100
-Si220 14.785250856 25.099748409 11.876071544 XXXX 1 st Si 2.100
-O655 14.499422710 22.227865569 10.251302321 XXXX 1 ob O -1.050
-O656 14.938761694 24.972249429 10.254059261 XXXX 1 ob O -1.050
-O657 17.499022227 23.940786625 10.183297212 XXXX 1 oh O -0.950
-O658 16.173754139 25.656071530 12.488117251 XXXX 1 ob O -1.050
-O659 14.486452738 23.635266156 12.483522100 XXXX 1 ob O -1.050
-O660 13.617831254 26.140543545 12.245504630 XXXX 1 ob O -1.050
-H110 18.590572485 23.933928111 10.384719696 XXXX 1 ho H 0.425
-Al111 16.525237064 25.218347228 9.189872068 XXXX 1 ao Al 1.575
-Si221 15.707042663 17.829735544 6.510105475 XXXX 1 st Si 2.100
-Si222 15.670711843 23.848619416 6.503672592 XXXX 1 st Si 2.100
-O661 15.956539989 26.720502256 8.128441816 XXXX 1 ob O -1.050
-O662 15.517201005 23.976118396 8.125684876 XXXX 1 ob O -1.050
-O663 18.116940319 25.007581199 8.196446925 XXXX 1 oh O -0.950
-O664 19.442208408 23.292296295 5.891626886 XXXX 1 ob O -1.050
-O665 15.969509961 25.313101669 5.896222036 XXXX 1 ob O -1.050
-O666 16.838131445 22.807824280 6.134239507 XXXX 1 ob O -1.050
-H111 17.025390062 25.014439714 7.995024441 XXXX 1 ho H 0.425
-Al112 13.917069759 20.735435918 9.189872068 XXXX 1 ao Al 1.575
-Si223 18.315209968 22.312646854 6.510105475 XXXX 1 st Si 2.100
-Si224 18.222544386 19.365708105 6.503672592 XXXX 1 st Si 2.100
-O667 18.508372532 22.237590945 8.128441816 XXXX 1 ob O -1.050
-O668 18.069033548 19.493207085 8.125684876 XXXX 1 ob O -1.050
-O669 15.508773015 20.524669889 8.196446925 XXXX 1 oh O -0.950
-O670 16.834041103 18.809384984 5.891626886 XXXX 1 ob O -1.050
-O671 18.521342504 20.830190358 5.896222036 XXXX 1 ob O -1.050
-O672 19.389963988 18.324912969 6.134239507 XXXX 1 ob O -1.050
-H112 14.417222757 20.531528403 7.995024441 XXXX 1 ho H 0.425
-Al113 1.058893398 28.212931907 9.189872068 XXXX 1 ao Al 1.575
-Si225 1.877087798 35.601543592 11.869638662 XXXX 1 st Si 2.100
-Si226 1.913418618 29.582659720 11.876071544 XXXX 1 st Si 2.100
-O673 1.627590473 26.710776879 10.251302321 XXXX 1 ob O -1.050
-O674 2.066929457 29.455160740 10.254059261 XXXX 1 ob O -1.050
-O675 -0.532809858 28.423697936 10.183297212 XXXX 1 oh O -0.950
-O676 -1.858077946 30.138982841 12.488117251 XXXX 1 ob O -1.050
-O677 1.614620501 28.118177467 12.483522100 XXXX 1 ob O -1.050
-O678 0.745999016 30.623454855 12.245504630 XXXX 1 ob O -1.050
-H113 0.558740400 28.416839422 10.384719696 XXXX 1 ho H 0.425
-Al114 3.667060703 32.695843218 9.189872068 XXXX 1 ao Al 1.575
-Si227 -0.731079506 31.118632281 11.869638662 XXXX 1 st Si 2.100
-Si228 -0.638413925 34.065571031 11.876071544 XXXX 1 st Si 2.100
-O679 -0.924242070 31.193688190 10.251302321 XXXX 1 ob O -1.050
-O680 -0.484903086 33.938072050 10.254059261 XXXX 1 ob O -1.050
-O681 2.075357447 32.906609247 10.183297212 XXXX 1 oh O -0.950
-O682 0.750089358 34.621894152 12.488117251 XXXX 1 ob O -1.050
-O683 -0.937212042 32.601088778 12.483522100 XXXX 1 ob O -1.050
-O684 -1.805833526 35.106366166 12.245504630 XXXX 1 ob O -1.050
-H114 3.166907704 32.899750733 10.384719696 XXXX 1 ho H 0.425
-Al115 1.101572283 34.184169850 9.189872068 XXXX 1 ao Al 1.575
-Si229 0.283377883 26.795558165 6.510105475 XXXX 1 st Si 2.100
-Si230 0.247047063 32.814442037 6.503672592 XXXX 1 st Si 2.100
-O685 0.532875209 35.686324878 8.128441816 XXXX 1 ob O -1.050
-O686 0.093536224 32.941941018 8.125684876 XXXX 1 ob O -1.050
-O687 2.693275539 33.973403821 8.196446925 XXXX 1 oh O -0.950
-O688 4.018543627 32.258118916 5.891626886 XXXX 1 ob O -1.050
-O689 0.545845180 34.278924290 5.896222036 XXXX 1 ob O -1.050
-O690 1.414466665 31.773646902 6.134239507 XXXX 1 ob O -1.050
-H115 1.601725281 33.980262335 7.995024441 XXXX 1 ho H 0.425
-Al116 -1.506595021 29.701258539 9.189872068 XXXX 1 ao Al 1.575
-Si231 2.891545187 31.278469476 6.510105475 XXXX 1 st Si 2.100
-Si232 2.798879606 28.331530726 6.503672592 XXXX 1 st Si 2.100
-O691 3.084707751 31.203413567 8.128441816 XXXX 1 ob O -1.050
-O692 2.645368767 28.459029707 8.125684876 XXXX 1 ob O -1.050
-O693 0.085108234 29.490492510 8.196446925 XXXX 1 oh O -0.950
-O694 1.410376323 27.775207605 5.891626886 XXXX 1 ob O -1.050
-O695 3.097677723 29.796012980 5.896222036 XXXX 1 ob O -1.050
-O696 3.966299207 27.290735591 6.134239507 XXXX 1 ob O -1.050
-H116 -1.006442023 29.497351025 7.995024441 XXXX 1 ho H 0.425
-Al117 6.218893245 28.212931907 9.189872068 XXXX 1 ao Al 1.575
-Si233 7.037087646 35.601543592 11.869638662 XXXX 1 st Si 2.100
-Si234 7.073418465 29.582659720 11.876071544 XXXX 1 st Si 2.100
-O697 6.787590320 26.710776879 10.251302321 XXXX 1 ob O -1.050
-O698 7.226929304 29.455160740 10.254059261 XXXX 1 ob O -1.050
-O699 4.627189989 28.423697936 10.183297212 XXXX 1 oh O -0.950
-O700 3.301921901 30.138982841 12.488117251 XXXX 1 ob O -1.050
-O701 6.774620348 28.118177467 12.483522100 XXXX 1 ob O -1.050
-O702 5.905998864 30.623454855 12.245504630 XXXX 1 ob O -1.050
-H117 5.718740247 28.416839422 10.384719696 XXXX 1 ho H 0.425
-Al118 8.827060550 32.695843218 9.189872068 XXXX 1 ao Al 1.575
-Si235 4.428920341 31.118632281 11.869638662 XXXX 1 st Si 2.100
-Si236 4.521585923 34.065571031 11.876071544 XXXX 1 st Si 2.100
-O703 4.235757777 31.193688190 10.251302321 XXXX 1 ob O -1.050
-O704 4.675096761 33.938072050 10.254059261 XXXX 1 ob O -1.050
-O705 7.235357294 32.906609247 10.183297212 XXXX 1 oh O -0.950
-O706 5.910089206 34.621894152 12.488117251 XXXX 1 ob O -1.050
-O707 4.222787805 32.601088778 12.483522100 XXXX 1 ob O -1.050
-O708 3.354166321 35.106366166 12.245504630 XXXX 1 ob O -1.050
-H118 8.326907552 32.899750733 10.384719696 XXXX 1 ho H 0.425
-Al119 6.261572131 34.184169850 9.189872068 XXXX 1 ao Al 1.575
-Si237 5.443377730 26.795558165 6.510105475 XXXX 1 st Si 2.100
-Si238 5.407046910 32.814442037 6.503672592 XXXX 1 st Si 2.100
-O709 5.692875056 35.686324878 8.128441816 XXXX 1 ob O -1.050
-O710 5.253536072 32.941941018 8.125684876 XXXX 1 ob O -1.050
-O711 7.853275386 33.973403821 8.196446925 XXXX 1 oh O -0.950
-O712 9.178543475 32.258118916 5.891626886 XXXX 1 ob O -1.050
-O713 5.705845028 34.278924290 5.896222036 XXXX 1 ob O -1.050
-O714 6.574466512 31.773646902 6.134239507 XXXX 1 ob O -1.050
-H119 6.761725129 33.980262335 7.995024441 XXXX 1 ho H 0.425
-Al120 3.653404826 29.701258539 9.189872068 XXXX 1 ao Al 1.575
-Si239 8.051545035 31.278469476 6.510105475 XXXX 1 st Si 2.100
-Si240 7.958879453 28.331530726 6.503672592 XXXX 1 st Si 2.100
-O715 8.244707599 31.203413567 8.128441816 XXXX 1 ob O -1.050
-O716 7.805368615 28.459029707 8.125684876 XXXX 1 ob O -1.050
-O717 5.245108082 29.490492510 8.196446925 XXXX 1 oh O -0.950
-O718 6.570376170 27.775207605 5.891626886 XXXX 1 ob O -1.050
-O719 8.257677571 29.796012980 5.896222036 XXXX 1 ob O -1.050
-O720 9.126299055 27.290735591 6.134239507 XXXX 1 ob O -1.050
-H120 4.153557824 29.497351025 7.995024441 XXXX 1 ho H 0.425
-Al121 11.378893093 28.212931907 9.189872068 XXXX 1 ao Al 1.575
-Si241 12.197087493 35.601543592 11.869638662 XXXX 1 st Si 2.100
-Si242 12.233418313 29.582659720 11.876071544 XXXX 1 st Si 2.100
-O721 11.947590167 26.710776879 10.251302321 XXXX 1 ob O -1.050
-O722 12.386929151 29.455160740 10.254059261 XXXX 1 ob O -1.050
-O723 9.787189837 28.423697936 10.183297212 XXXX 1 oh O -0.950
-O724 8.461921749 30.138982841 12.488117251 XXXX 1 ob O -1.050
-O725 11.934620196 28.118177467 12.483522100 XXXX 1 ob O -1.050
-O726 11.065998711 30.623454855 12.245504630 XXXX 1 ob O -1.050
-H121 10.878740094 28.416839422 10.384719696 XXXX 1 ho H 0.425
-Al122 13.987060397 32.695843218 9.189872068 XXXX 1 ao Al 1.575
-Si243 9.588920188 31.118632281 11.869638662 XXXX 1 st Si 2.100
-Si244 9.681585770 34.065571031 11.876071544 XXXX 1 st Si 2.100
-O727 9.395757625 31.193688190 10.251302321 XXXX 1 ob O -1.050
-O728 9.835096609 33.938072050 10.254059261 XXXX 1 ob O -1.050
-O729 12.395357141 32.906609247 10.183297212 XXXX 1 oh O -0.950
-O730 11.070089053 34.621894152 12.488117251 XXXX 1 ob O -1.050
-O731 9.382787653 32.601088778 12.483522100 XXXX 1 ob O -1.050
-O732 8.514166168 35.106366166 12.245504630 XXXX 1 ob O -1.050
-H122 13.486907399 32.899750733 10.384719696 XXXX 1 ho H 0.425
-Al123 11.421571978 34.184169850 9.189872068 XXXX 1 ao Al 1.575
-Si245 10.603377578 26.795558165 6.510105475 XXXX 1 st Si 2.100
-Si246 10.567046758 32.814442037 6.503672592 XXXX 1 st Si 2.100
-O733 10.852874903 35.686324878 8.128441816 XXXX 1 ob O -1.050
-O734 10.413535919 32.941941018 8.125684876 XXXX 1 ob O -1.050
-O735 13.013275234 33.973403821 8.196446925 XXXX 1 oh O -0.950
-O736 14.338543322 32.258118916 5.891626886 XXXX 1 ob O -1.050
-O737 10.865844875 34.278924290 5.896222036 XXXX 1 ob O -1.050
-O738 11.734466360 31.773646902 6.134239507 XXXX 1 ob O -1.050
-H123 11.921724976 33.980262335 7.995024441 XXXX 1 ho H 0.425
-Al124 8.813404673 29.701258539 9.189872068 XXXX 1 ao Al 1.575
-Si247 13.211544882 31.278469476 6.510105475 XXXX 1 st Si 2.100
-Si248 13.118879301 28.331530726 6.503672592 XXXX 1 st Si 2.100
-O739 13.404707446 31.203413567 8.128441816 XXXX 1 ob O -1.050
-O740 12.965368462 28.459029707 8.125684876 XXXX 1 ob O -1.050
-O741 10.405107929 29.490492510 8.196446925 XXXX 1 oh O -0.950
-O742 11.730376018 27.775207605 5.891626886 XXXX 1 ob O -1.050
-O743 13.417677418 29.796012980 5.896222036 XXXX 1 ob O -1.050
-O744 14.286298902 27.290735591 6.134239507 XXXX 1 ob O -1.050
-H124 9.313557672 29.497351025 7.995024441 XXXX 1 ho H 0.425
-Al125 16.538892940 28.212931907 9.189872068 XXXX 1 ao Al 1.575
-Si249 17.357087340 35.601543592 11.869638662 XXXX 1 st Si 2.100
-Si250 17.393418160 29.582659720 11.876071544 XXXX 1 st Si 2.100
-O745 17.107590015 26.710776879 10.251302321 XXXX 1 ob O -1.050
-O746 17.546928999 29.455160740 10.254059261 XXXX 1 ob O -1.050
-O747 14.947189684 28.423697936 10.183297212 XXXX 1 oh O -0.950
-O748 13.621921596 30.138982841 12.488117251 XXXX 1 ob O -1.050
-O749 17.094620043 28.118177467 12.483522100 XXXX 1 ob O -1.050
-O750 16.225998559 30.623454855 12.245504630 XXXX 1 ob O -1.050
-H125 16.038739942 28.416839422 10.384719696 XXXX 1 ho H 0.425
-Al126 19.147060245 32.695843218 9.189872068 XXXX 1 ao Al 1.575
-Si251 14.748920036 31.118632281 11.869638662 XXXX 1 st Si 2.100
-Si252 14.841585617 34.065571031 11.876071544 XXXX 1 st Si 2.100
-O751 14.555757472 31.193688190 10.251302321 XXXX 1 ob O -1.050
-O752 14.995096456 33.938072050 10.254059261 XXXX 1 ob O -1.050
-O753 17.555356989 32.906609247 10.183297212 XXXX 1 oh O -0.950
-O754 16.230088901 34.621894152 12.488117251 XXXX 1 ob O -1.050
-O755 14.542787500 32.601088778 12.483522100 XXXX 1 ob O -1.050
-O756 13.674166016 35.106366166 12.245504630 XXXX 1 ob O -1.050
-H126 18.646907247 32.899750733 10.384719696 XXXX 1 ho H 0.425
-Al127 16.581571825 34.184169850 9.189872068 XXXX 1 ao Al 1.575
-Si253 15.763377425 26.795558165 6.510105475 XXXX 1 st Si 2.100
-Si254 15.727046605 32.814442037 6.503672592 XXXX 1 st Si 2.100
-O757 16.012874751 35.686324878 8.128441816 XXXX 1 ob O -1.050
-O758 15.573535767 32.941941018 8.125684876 XXXX 1 ob O -1.050
-O759 18.173275081 33.973403821 8.196446925 XXXX 1 oh O -0.950
-O760 19.498543170 32.258118916 5.891626886 XXXX 1 ob O -1.050
-O761 16.025844723 34.278924290 5.896222036 XXXX 1 ob O -1.050
-O762 16.894466207 31.773646902 6.134239507 XXXX 1 ob O -1.050
-H127 17.081724824 33.980262335 7.995024441 XXXX 1 ho H 0.425
-Al128 13.973404521 29.701258539 9.189872068 XXXX 1 ao Al 1.575
-Si255 18.371544730 31.278469476 6.510105475 XXXX 1 st Si 2.100
-Si256 18.278879148 28.331530726 6.503672592 XXXX 1 st Si 2.100
-O763 18.564707294 31.203413567 8.128441816 XXXX 1 ob O -1.050
-O764 18.125368309 28.459029707 8.125684876 XXXX 1 ob O -1.050
-O765 15.565107777 29.490492510 8.196446925 XXXX 1 oh O -0.950
-O766 16.890375865 27.775207605 5.891626886 XXXX 1 ob O -1.050
-O767 18.577677265 29.796012980 5.896222036 XXXX 1 ob O -1.050
-O768 19.446298750 27.290735591 6.134239507 XXXX 1 ob O -1.050
-H128 14.473557519 29.497351025 7.995024441 XXXX 1 ho H 0.425
-end
-end
diff --git a/tools/msi2lmp/test/PyAC_bulk-clayff.mdf b/tools/msi2lmp/test/PyAC_bulk-clayff.mdf
deleted file mode 100644
index 8e33b467dcf5268618d0de3c6f64f3fb63af4148..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/PyAC_bulk-clayff.mdf
+++ /dev/null
@@ -1,1308 +0,0 @@
-!BIOSYM molecular_data 4
-
-!Date: Mon Jul 15 01:18:03 2013 Materials Studio Generated MDF file
-
-#topology
-
-@column 1 element
-@column 2 atom_type
-@column 3 charge_group
-@column 4 isotope
-@column 5 formal_charge
-@column 6 charge
-@column 7 switching_atom
-@column 8 oop_flag
-@column 9 chirality_flag
-@column 10 occupancy
-@column 11 xray_temp_factor
-@column 12 connections
-
-@molecule AluminiumPhyllop
-
-XXXX_1:Al1 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si1 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si2 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O1 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O2 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O3 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H1
-XXXX_1:O4 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O5 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O6 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H1 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O3
-XXXX_1:Al2 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si3 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si4 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O7 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O8 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O9 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H2
-XXXX_1:O10 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O11 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O12 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H2 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O9
-XXXX_1:Al3 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si5 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si6 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O13 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O14 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O15 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H3
-XXXX_1:O16 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O17 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O18 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H3 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O15
-XXXX_1:Al4 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si7 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si8 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O19 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O20 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O21 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H4
-XXXX_1:O22 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O23 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O24 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H4 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O21
-XXXX_1:Al5 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si9 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si10 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O25 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O26 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O27 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H5
-XXXX_1:O28 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O29 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O30 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H5 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O27
-XXXX_1:Al6 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si11 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si12 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O31 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O32 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O33 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H6
-XXXX_1:O34 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O35 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O36 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H6 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O33
-XXXX_1:Al7 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si13 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si14 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O37 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O38 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O39 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H7
-XXXX_1:O40 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O41 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O42 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H7 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O39
-XXXX_1:Al8 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si15 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si16 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O43 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O44 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O45 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H8
-XXXX_1:O46 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O47 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O48 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H8 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O45
-XXXX_1:Al9 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si17 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si18 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O49 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O50 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O51 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H9
-XXXX_1:O52 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O53 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O54 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H9 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O51
-XXXX_1:Al10 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si19 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si20 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O55 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O56 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O57 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H10
-XXXX_1:O58 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O59 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O60 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H10 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O57
-XXXX_1:Al11 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si21 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si22 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O61 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O62 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O63 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H11
-XXXX_1:O64 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O65 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O66 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H11 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O63
-XXXX_1:Al12 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si23 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si24 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O67 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O68 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O69 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H12
-XXXX_1:O70 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O71 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O72 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H12 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O69
-XXXX_1:Al13 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si25 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si26 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O73 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O74 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O75 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H13
-XXXX_1:O76 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O77 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O78 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H13 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O75
-XXXX_1:Al14 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si27 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si28 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O79 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O80 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O81 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H14
-XXXX_1:O82 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O83 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O84 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H14 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O81
-XXXX_1:Al15 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si29 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si30 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O85 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O86 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O87 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H15
-XXXX_1:O88 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O89 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O90 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H15 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O87
-XXXX_1:Al16 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si31 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si32 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O91 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O92 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O93 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H16
-XXXX_1:O94 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O95 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O96 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H16 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O93
-XXXX_1:Al17 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si33 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si34 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O97 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O98 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O99 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H17
-XXXX_1:O100 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O101 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O102 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H17 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O99
-XXXX_1:Al18 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si35 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si36 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O103 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O104 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O105 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H18
-XXXX_1:O106 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O107 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O108 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H18 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O105
-XXXX_1:Al19 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si37 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si38 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O109 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O110 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O111 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H19
-XXXX_1:O112 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O113 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O114 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H19 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O111
-XXXX_1:Al20 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si39 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si40 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O115 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O116 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O117 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H20
-XXXX_1:O118 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O119 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O120 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H20 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O117
-XXXX_1:Al21 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si41 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si42 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O121 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O122 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O123 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H21
-XXXX_1:O124 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O125 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O126 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H21 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O123
-XXXX_1:Al22 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si43 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si44 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O127 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O128 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O129 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H22
-XXXX_1:O130 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O131 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O132 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H22 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O129
-XXXX_1:Al23 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si45 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si46 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O133 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O134 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O135 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H23
-XXXX_1:O136 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O137 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O138 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H23 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O135
-XXXX_1:Al24 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si47 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si48 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O139 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O140 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O141 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H24
-XXXX_1:O142 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O143 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O144 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H24 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O141
-XXXX_1:Al25 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si49 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si50 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O145 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O146 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O147 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H25
-XXXX_1:O148 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O149 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O150 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H25 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O147
-XXXX_1:Al26 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si51 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si52 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O151 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O152 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O153 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H26
-XXXX_1:O154 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O155 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O156 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H26 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O153
-XXXX_1:Al27 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si53 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si54 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O157 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O158 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O159 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H27
-XXXX_1:O160 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O161 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O162 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H27 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O159
-XXXX_1:Al28 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si55 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si56 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O163 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O164 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O165 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H28
-XXXX_1:O166 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O167 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O168 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H28 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O165
-XXXX_1:Al29 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si57 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si58 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O169 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O170 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O171 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H29
-XXXX_1:O172 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O173 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O174 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H29 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O171
-XXXX_1:Al30 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si59 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si60 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O175 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O176 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O177 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H30
-XXXX_1:O178 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O179 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O180 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H30 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O177
-XXXX_1:Al31 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si61 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si62 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O181 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O182 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O183 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H31
-XXXX_1:O184 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O185 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O186 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H31 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O183
-XXXX_1:Al32 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si63 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si64 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O187 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O188 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O189 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H32
-XXXX_1:O190 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O191 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O192 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H32 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O189
-XXXX_1:Al33 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si65 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si66 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O193 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O194 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O195 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H33
-XXXX_1:O196 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O197 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O198 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H33 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O195
-XXXX_1:Al34 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si67 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si68 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O199 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O200 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O201 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H34
-XXXX_1:O202 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O203 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O204 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H34 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O201
-XXXX_1:Al35 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si69 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si70 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O205 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O206 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O207 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H35
-XXXX_1:O208 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O209 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O210 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H35 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O207
-XXXX_1:Al36 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si71 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si72 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O211 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O212 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O213 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H36
-XXXX_1:O214 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O215 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O216 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H36 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O213
-XXXX_1:Al37 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si73 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si74 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O217 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O218 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O219 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H37
-XXXX_1:O220 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O221 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O222 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H37 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O219
-XXXX_1:Al38 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si75 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si76 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O223 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O224 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O225 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H38
-XXXX_1:O226 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O227 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O228 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H38 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O225
-XXXX_1:Al39 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si77 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si78 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O229 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O230 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O231 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H39
-XXXX_1:O232 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O233 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O234 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H39 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O231
-XXXX_1:Al40 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si79 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si80 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O235 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O236 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O237 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H40
-XXXX_1:O238 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O239 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O240 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H40 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O237
-XXXX_1:Al41 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si81 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si82 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O241 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O242 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O243 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H41
-XXXX_1:O244 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O245 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O246 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H41 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O243
-XXXX_1:Al42 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si83 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si84 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O247 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O248 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O249 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H42
-XXXX_1:O250 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O251 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O252 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H42 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O249
-XXXX_1:Al43 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si85 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si86 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O253 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O254 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O255 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H43
-XXXX_1:O256 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O257 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O258 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H43 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O255
-XXXX_1:Al44 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si87 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si88 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O259 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O260 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O261 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H44
-XXXX_1:O262 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O263 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O264 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H44 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O261
-XXXX_1:Al45 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si89 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si90 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O265 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O266 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O267 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H45
-XXXX_1:O268 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O269 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O270 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H45 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O267
-XXXX_1:Al46 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si91 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si92 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O271 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O272 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O273 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H46
-XXXX_1:O274 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O275 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O276 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H46 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O273
-XXXX_1:Al47 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si93 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si94 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O277 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O278 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O279 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H47
-XXXX_1:O280 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O281 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O282 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H47 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O279
-XXXX_1:Al48 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si95 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si96 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O283 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O284 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O285 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H48
-XXXX_1:O286 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O287 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O288 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H48 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O285
-XXXX_1:Al49 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si97 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si98 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O289 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O290 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O291 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H49
-XXXX_1:O292 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O293 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O294 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H49 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O291
-XXXX_1:Al50 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si99 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si100 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O295 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O296 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O297 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H50
-XXXX_1:O298 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O299 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O300 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H50 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O297
-XXXX_1:Al51 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si101 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si102 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O301 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O302 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O303 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H51
-XXXX_1:O304 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O305 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O306 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H51 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O303
-XXXX_1:Al52 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si103 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si104 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O307 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O308 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O309 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H52
-XXXX_1:O310 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O311 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O312 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H52 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O309
-XXXX_1:Al53 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si105 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si106 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O313 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O314 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O315 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H53
-XXXX_1:O316 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O317 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O318 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H53 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O315
-XXXX_1:Al54 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si107 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si108 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O319 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O320 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O321 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H54
-XXXX_1:O322 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O323 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O324 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H54 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O321
-XXXX_1:Al55 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si109 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si110 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O325 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O326 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O327 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H55
-XXXX_1:O328 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O329 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O330 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H55 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O327
-XXXX_1:Al56 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si111 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si112 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O331 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O332 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O333 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H56
-XXXX_1:O334 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O335 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O336 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H56 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O333
-XXXX_1:Al57 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si113 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si114 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O337 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O338 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O339 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H57
-XXXX_1:O340 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O341 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O342 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H57 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O339
-XXXX_1:Al58 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si115 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si116 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O343 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O344 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O345 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H58
-XXXX_1:O346 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O347 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O348 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H58 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O345
-XXXX_1:Al59 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si117 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si118 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O349 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O350 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O351 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H59
-XXXX_1:O352 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O353 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O354 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H59 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O351
-XXXX_1:Al60 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si119 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si120 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O355 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O356 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O357 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H60
-XXXX_1:O358 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O359 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O360 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H60 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O357
-XXXX_1:Al61 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si121 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si122 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O361 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O362 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O363 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H61
-XXXX_1:O364 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O365 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O366 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H61 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O363
-XXXX_1:Al62 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si123 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si124 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O367 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O368 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O369 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H62
-XXXX_1:O370 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O371 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O372 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H62 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O369
-XXXX_1:Al63 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si125 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si126 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O373 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O374 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O375 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H63
-XXXX_1:O376 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O377 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O378 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H63 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O375
-XXXX_1:Al64 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si127 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si128 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O379 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O380 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O381 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H64
-XXXX_1:O382 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O383 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O384 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H64 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O381
-XXXX_1:Al65 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si129 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si130 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O385 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O386 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O387 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H65
-XXXX_1:O388 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O389 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O390 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H65 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O387
-XXXX_1:Al66 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si131 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si132 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O391 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O392 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O393 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H66
-XXXX_1:O394 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O395 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O396 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H66 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O393
-XXXX_1:Al67 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si133 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si134 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O397 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O398 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O399 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H67
-XXXX_1:O400 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O401 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O402 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H67 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O399
-XXXX_1:Al68 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si135 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si136 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O403 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O404 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O405 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H68
-XXXX_1:O406 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O407 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O408 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H68 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O405
-XXXX_1:Al69 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si137 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si138 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O409 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O410 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O411 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H69
-XXXX_1:O412 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O413 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O414 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H69 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O411
-XXXX_1:Al70 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si139 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si140 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O415 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O416 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O417 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H70
-XXXX_1:O418 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O419 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O420 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H70 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O417
-XXXX_1:Al71 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si141 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si142 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O421 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O422 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O423 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H71
-XXXX_1:O424 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O425 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O426 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H71 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O423
-XXXX_1:Al72 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si143 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si144 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O427 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O428 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O429 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H72
-XXXX_1:O430 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O431 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O432 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H72 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O429
-XXXX_1:Al73 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si145 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si146 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O433 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O434 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O435 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H73
-XXXX_1:O436 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O437 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O438 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H73 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O435
-XXXX_1:Al74 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si147 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si148 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O439 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O440 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O441 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H74
-XXXX_1:O442 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O443 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O444 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H74 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O441
-XXXX_1:Al75 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si149 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si150 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O445 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O446 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O447 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H75
-XXXX_1:O448 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O449 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O450 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H75 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O447
-XXXX_1:Al76 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si151 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si152 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O451 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O452 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O453 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H76
-XXXX_1:O454 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O455 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O456 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H76 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O453
-XXXX_1:Al77 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si153 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si154 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O457 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O458 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O459 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H77
-XXXX_1:O460 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O461 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O462 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H77 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O459
-XXXX_1:Al78 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si155 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si156 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O463 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O464 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O465 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H78
-XXXX_1:O466 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O467 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O468 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H78 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O465
-XXXX_1:Al79 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si157 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si158 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O469 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O470 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O471 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H79
-XXXX_1:O472 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O473 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O474 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H79 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O471
-XXXX_1:Al80 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si159 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si160 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O475 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O476 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O477 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H80
-XXXX_1:O478 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O479 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O480 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H80 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O477
-XXXX_1:Al81 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si161 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si162 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O481 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O482 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O483 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H81
-XXXX_1:O484 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O485 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O486 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H81 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O483
-XXXX_1:Al82 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si163 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si164 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O487 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O488 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O489 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H82
-XXXX_1:O490 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O491 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O492 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H82 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O489
-XXXX_1:Al83 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si165 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si166 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O493 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O494 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O495 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H83
-XXXX_1:O496 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O497 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O498 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H83 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O495
-XXXX_1:Al84 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si167 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si168 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O499 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O500 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O501 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H84
-XXXX_1:O502 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O503 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O504 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H84 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O501
-XXXX_1:Al85 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si169 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si170 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O505 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O506 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O507 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H85
-XXXX_1:O508 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O509 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O510 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H85 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O507
-XXXX_1:Al86 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si171 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si172 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O511 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O512 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O513 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H86
-XXXX_1:O514 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O515 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O516 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H86 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O513
-XXXX_1:Al87 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si173 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si174 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O517 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O518 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O519 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H87
-XXXX_1:O520 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O521 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O522 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H87 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O519
-XXXX_1:Al88 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si175 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si176 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O523 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O524 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O525 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H88
-XXXX_1:O526 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O527 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O528 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H88 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O525
-XXXX_1:Al89 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si177 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si178 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O529 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O530 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O531 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H89
-XXXX_1:O532 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O533 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O534 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H89 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O531
-XXXX_1:Al90 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si179 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si180 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O535 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O536 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O537 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H90
-XXXX_1:O538 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O539 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O540 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H90 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O537
-XXXX_1:Al91 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si181 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si182 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O541 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O542 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O543 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H91
-XXXX_1:O544 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O545 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O546 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H91 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O543
-XXXX_1:Al92 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si183 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si184 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O547 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O548 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O549 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H92
-XXXX_1:O550 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O551 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O552 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H92 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O549
-XXXX_1:Al93 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si185 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si186 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O553 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O554 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O555 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H93
-XXXX_1:O556 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O557 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O558 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H93 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O555
-XXXX_1:Al94 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si187 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si188 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O559 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O560 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O561 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H94
-XXXX_1:O562 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O563 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O564 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H94 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O561
-XXXX_1:Al95 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si189 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si190 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O565 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O566 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O567 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H95
-XXXX_1:O568 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O569 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O570 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H95 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O567
-XXXX_1:Al96 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si191 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si192 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O571 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O572 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O573 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H96
-XXXX_1:O574 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O575 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O576 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H96 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O573
-XXXX_1:Al97 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si193 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si194 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O577 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O578 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O579 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H97
-XXXX_1:O580 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O581 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O582 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H97 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O579
-XXXX_1:Al98 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si195 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si196 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O583 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O584 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O585 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H98
-XXXX_1:O586 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O587 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O588 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H98 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O585
-XXXX_1:Al99 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si197 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si198 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O589 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O590 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O591 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H99
-XXXX_1:O592 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O593 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O594 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H99 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O591
-XXXX_1:Al100 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si199 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si200 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O595 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O596 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O597 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H100
-XXXX_1:O598 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O599 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O600 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H100 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O597
-XXXX_1:Al101 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si201 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si202 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O601 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O602 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O603 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H101
-XXXX_1:O604 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O605 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O606 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H101 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O603
-XXXX_1:Al102 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si203 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si204 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O607 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O608 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O609 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H102
-XXXX_1:O610 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O611 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O612 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H102 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O609
-XXXX_1:Al103 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si205 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si206 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O613 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O614 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O615 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H103
-XXXX_1:O616 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O617 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O618 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H103 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O615
-XXXX_1:Al104 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si207 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si208 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O619 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O620 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O621 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H104
-XXXX_1:O622 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O623 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O624 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H104 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O621
-XXXX_1:Al105 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si209 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si210 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O625 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O626 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O627 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H105
-XXXX_1:O628 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O629 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O630 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H105 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O627
-XXXX_1:Al106 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si211 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si212 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O631 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O632 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O633 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H106
-XXXX_1:O634 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O635 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O636 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H106 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O633
-XXXX_1:Al107 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si213 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si214 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O637 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O638 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O639 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H107
-XXXX_1:O640 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O641 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O642 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H107 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O639
-XXXX_1:Al108 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si215 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si216 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O643 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O644 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O645 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H108
-XXXX_1:O646 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O647 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O648 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H108 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O645
-XXXX_1:Al109 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si217 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si218 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O649 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O650 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O651 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H109
-XXXX_1:O652 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O653 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O654 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H109 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O651
-XXXX_1:Al110 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si219 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si220 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O655 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O656 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O657 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H110
-XXXX_1:O658 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O659 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O660 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H110 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O657
-XXXX_1:Al111 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si221 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si222 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O661 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O662 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O663 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H111
-XXXX_1:O664 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O665 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O666 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H111 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O663
-XXXX_1:Al112 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si223 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si224 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O667 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O668 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O669 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H112
-XXXX_1:O670 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O671 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O672 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H112 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O669
-XXXX_1:Al113 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si225 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si226 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O673 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O674 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O675 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H113
-XXXX_1:O676 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O677 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O678 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H113 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O675
-XXXX_1:Al114 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si227 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si228 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O679 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O680 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O681 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H114
-XXXX_1:O682 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O683 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O684 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H114 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O681
-XXXX_1:Al115 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si229 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si230 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O685 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O686 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O687 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H115
-XXXX_1:O688 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O689 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O690 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H115 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O687
-XXXX_1:Al116 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si231 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si232 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O691 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O692 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O693 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H116
-XXXX_1:O694 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O695 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O696 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H116 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O693
-XXXX_1:Al117 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si233 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si234 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O697 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O698 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O699 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H117
-XXXX_1:O700 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O701 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O702 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H117 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O699
-XXXX_1:Al118 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si235 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si236 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O703 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O704 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O705 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H118
-XXXX_1:O706 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O707 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O708 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H118 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O705
-XXXX_1:Al119 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si237 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si238 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O709 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O710 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O711 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H119
-XXXX_1:O712 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O713 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O714 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H119 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O711
-XXXX_1:Al120 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si239 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si240 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O715 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O716 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O717 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H120
-XXXX_1:O718 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O719 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O720 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H120 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O717
-XXXX_1:Al121 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si241 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si242 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O721 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O722 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O723 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H121
-XXXX_1:O724 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O725 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O726 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H121 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O723
-XXXX_1:Al122 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si243 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si244 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O727 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O728 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O729 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H122
-XXXX_1:O730 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O731 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O732 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H122 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O729
-XXXX_1:Al123 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si245 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si246 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O733 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O734 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O735 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H123
-XXXX_1:O736 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O737 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O738 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H123 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O735
-XXXX_1:Al124 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si247 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si248 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O739 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O740 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O741 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H124
-XXXX_1:O742 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O743 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O744 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H124 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O741
-XXXX_1:Al125 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si249 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si250 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O745 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O746 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O747 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H125
-XXXX_1:O748 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O749 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O750 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H125 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O747
-XXXX_1:Al126 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si251 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si252 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O751 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O752 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O753 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H126
-XXXX_1:O754 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O755 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O756 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H126 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O753
-XXXX_1:Al127 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si253 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si254 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O757 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O758 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O759 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H127
-XXXX_1:O760 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O761 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O762 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H127 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O759
-XXXX_1:Al128 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000
-XXXX_1:Si255 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:Si256 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000
-XXXX_1:O763 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O764 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O765 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H128
-XXXX_1:O766 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O767 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:O768 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000
-XXXX_1:H128 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O765
-
-!
-#symmetry
-@periodicity 3 xyz
-@group (P1)
-
-#end
diff --git a/tools/msi2lmp/test/benzene-class1.car b/tools/msi2lmp/test/benzene-class1.car
deleted file mode 100644
index e65d768e15f5c46654b77d92c9a8e93605d04122..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/benzene-class1.car
+++ /dev/null
@@ -1,19 +0,0 @@
-!BIOSYM archive 3
-PBC=ON
-Materials Studio Generated CAR File
-!DATE Tue Jul 02 12:34:43 2013
-PBC 10.0000 10.0000 10.0000 90.0000 90.0000 90.0000 (P1)
-H1 2.500000000 5.000000000 -5.000000000 BENZ 1 h H 0.102
-C2 3.594720000 5.000000000 -5.000000000 BENZ 1 cp C -0.102
-C3 4.290270000 6.204730000 -5.000000000 BENZ 1 cp C -0.102
-C4 5.681370000 6.204730000 -5.000000000 BENZ 1 cp C -0.102
-C5 6.376920000 5.000000000 -5.000000000 BENZ 1 cp C -0.102
-C6 5.681370000 3.795270000 -5.000000000 BENZ 1 cp C -0.102
-C7 4.290270000 3.795270000 -5.000000000 BENZ 1 cp C -0.102
-H8 7.471640000 5.000000000 -5.000000000 BENZ 1 h H 0.102
-H9 3.742910000 7.152785000 -5.000000000 BENZ 1 h H 0.102
-H10 6.228730000 7.152785000 -5.000000000 BENZ 1 h H 0.102
-H11 6.228730000 2.847215000 -5.000000000 BENZ 1 h H 0.102
-H12 3.742910000 2.847215000 -5.000000000 BENZ 1 h H 0.102
-end
-end
diff --git a/tools/msi2lmp/test/benzene-class1.mdf b/tools/msi2lmp/test/benzene-class1.mdf
deleted file mode 100644
index cdf99acf68af2c77e07a52277fd8e9d122ed13a3..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/benzene-class1.mdf
+++ /dev/null
@@ -1,40 +0,0 @@
-!BIOSYM molecular_data 4
-
-!Date: Tue Jul 02 12:34:43 2013 Materials Studio Generated MDF file
-
-#topology
-
-@column 1 element
-@column 2 atom_type
-@column 3 charge_group
-@column 4 isotope
-@column 5 formal_charge
-@column 6 charge
-@column 7 switching_atom
-@column 8 oop_flag
-@column 9 chirality_flag
-@column 10 occupancy
-@column 11 xray_temp_factor
-@column 12 connections
-
-@molecule benzene
-
-XXXX_1:H1 H h 1 0 0 0.1020 0 0 8 1.0000 0.0000 C2
-XXXX_1:C2 C cp 1 0 0 -0.1020 0 0 8 1.0000 0.0000 H1 C3/1.5 C7/1.5
-XXXX_1:C3 C cp 1 0 0 -0.1020 0 0 8 1.0000 0.0000 C2/1.5 C4/1.5 H9
-XXXX_1:C4 C cp 1 0 0 -0.1020 0 0 8 1.0000 0.0000 C3/1.5 C5/1.5 H10
-XXXX_1:C5 C cp 1 0 0 -0.1020 0 0 8 1.0000 0.0000 C4/1.5 H8 C6/1.5
-XXXX_1:C6 C cp 1 0 0 -0.1020 0 0 8 1.0000 0.0000 C5/1.5 C7/1.5 H11
-XXXX_1:C7 C cp 1 0 0 -0.1020 0 0 8 1.0000 0.0000 C2/1.5 C6/1.5 H12
-XXXX_1:H8 H h 1 0 0 0.1020 0 0 8 1.0000 0.0000 C5
-XXXX_1:H9 H h 1 0 0 0.1020 0 0 8 1.0000 0.0000 C3
-XXXX_1:H10 H h 1 0 0 0.1020 0 0 8 1.0000 0.0000 C4
-XXXX_1:H11 H h 1 0 0 0.1020 0 0 8 1.0000 0.0000 C6
-XXXX_1:H12 H h 1 0 0 0.1020 0 0 8 1.0000 0.0000 C7
-
-!
-#symmetry
-@periodicity 3 xyz
-@group (P1)
-
-#end
diff --git a/tools/msi2lmp/test/benzene-class2a.car b/tools/msi2lmp/test/benzene-class2a.car
deleted file mode 100644
index c3afdb8a5184d753cc4abe352fdcec0bd1e9e299..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/benzene-class2a.car
+++ /dev/null
@@ -1,19 +0,0 @@
-!BIOSYM archive 3
-PBC=ON
-Materials Studio Generated CAR File
-!DATE Tue Jul 02 12:34:43 2013
-PBC 10.0000 10.0000 10.0000 90.0000 90.0000 90.0000 (P1)
-H1 2.500000000 5.000000000 -5.000000000 XXXX 1 h1 H 0.102
-C2 3.594720000 5.000000000 -5.000000000 XXXX 1 c3a C -0.102
-C3 4.290270000 6.204730000 -5.000000000 XXXX 1 c3a C -0.102
-C4 5.681370000 6.204730000 -5.000000000 XXXX 1 c3a C -0.102
-C5 6.376920000 5.000000000 -5.000000000 XXXX 1 c3a C -0.102
-C6 5.681370000 3.795270000 -5.000000000 XXXX 1 c3a C -0.102
-C7 4.290270000 3.795270000 -5.000000000 XXXX 1 c3a C -0.102
-H8 7.471640000 5.000000000 -5.000000000 XXXX 1 h1 H 0.102
-H9 3.742910000 7.152785000 -5.000000000 XXXX 1 h1 H 0.102
-H10 6.228730000 7.152785000 -5.000000000 XXXX 1 h1 H 0.102
-H11 6.228730000 2.847215000 -5.000000000 XXXX 1 h1 H 0.102
-H12 3.742910000 2.847215000 -5.000000000 XXXX 1 h1 H 0.102
-end
-end
diff --git a/tools/msi2lmp/test/benzene-class2a.mdf b/tools/msi2lmp/test/benzene-class2a.mdf
deleted file mode 100644
index 5f735b887df8f6754596606da67246700b1c6535..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/benzene-class2a.mdf
+++ /dev/null
@@ -1,40 +0,0 @@
-!BIOSYM molecular_data 4
-
-!Date: Tue Jul 02 12:34:43 2013 Materials Studio Generated MDF file
-
-#topology
-
-@column 1 element
-@column 2 atom_type
-@column 3 charge_group
-@column 4 isotope
-@column 5 formal_charge
-@column 6 charge
-@column 7 switching_atom
-@column 8 oop_flag
-@column 9 chirality_flag
-@column 10 occupancy
-@column 11 xray_temp_factor
-@column 12 connections
-
-@molecule benzene
-
-XXXX_1:H1 H h1 ? 0 0 0.1020 0 0 8 1.0000 0.0000 C2
-XXXX_1:C2 C c3a ? 0 0 -0.1020 0 0 8 1.0000 0.0000 H1 C3/1.5 C7/1.5
-XXXX_1:C3 C c3a ? 0 0 -0.1020 0 0 8 1.0000 0.0000 C2/1.5 C4/1.5 H9
-XXXX_1:C4 C c3a ? 0 0 -0.1020 0 0 8 1.0000 0.0000 C3/1.5 C5/1.5 H10
-XXXX_1:C5 C c3a ? 0 0 -0.1020 0 0 8 1.0000 0.0000 C4/1.5 H8 C6/1.5
-XXXX_1:C6 C c3a ? 0 0 -0.1020 0 0 8 1.0000 0.0000 C5/1.5 C7/1.5 H11
-XXXX_1:C7 C c3a ? 0 0 -0.1020 0 0 8 1.0000 0.0000 C2/1.5 C6/1.5 H12
-XXXX_1:H8 H h1 ? 0 0 0.1020 0 0 8 1.0000 0.0000 C5
-XXXX_1:H9 H h1 ? 0 0 0.1020 0 0 8 1.0000 0.0000 C3
-XXXX_1:H10 H h1 ? 0 0 0.1020 0 0 8 1.0000 0.0000 C4
-XXXX_1:H11 H h1 ? 0 0 0.1020 0 0 8 1.0000 0.0000 C6
-XXXX_1:H12 H h1 ? 0 0 0.1020 0 0 8 1.0000 0.0000 C7
-
-!
-#symmetry
-@periodicity 3 xyz
-@group (P1)
-
-#end
diff --git a/tools/msi2lmp/test/benzene-class2b.car b/tools/msi2lmp/test/benzene-class2b.car
deleted file mode 100644
index 3fd984e742c628b64def02dd1bd65baebd8fa5a7..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/benzene-class2b.car
+++ /dev/null
@@ -1,19 +0,0 @@
-!BIOSYM archive 3
-PBC=ON
-Materials Studio Generated CAR File
-!DATE Tue Jul 02 12:34:43 2013
-PBC 10.0000 10.0000 10.0000 90.0000 90.0000 90.0000 (P1)
-H1 2.500000000 5.000000000 -5.000000000 XXXX 1 h H 0.102
-C2 3.594720000 5.000000000 -5.000000000 XXXX 1 cp C -0.102
-C3 4.290270000 6.204730000 -5.000000000 XXXX 1 cp C -0.102
-C4 5.681370000 6.204730000 -5.000000000 XXXX 1 cp C -0.102
-C5 6.376920000 5.000000000 -5.000000000 XXXX 1 cp C -0.102
-C6 5.681370000 3.795270000 -5.000000000 XXXX 1 cp C -0.102
-C7 4.290270000 3.795270000 -5.000000000 XXXX 1 cp C -0.102
-H8 7.471640000 5.000000000 -5.000000000 XXXX 1 h H 0.102
-H9 3.742910000 7.152785000 -5.000000000 XXXX 1 h H 0.102
-H10 6.228730000 7.152785000 -5.000000000 XXXX 1 h H 0.102
-H11 6.228730000 2.847215000 -5.000000000 XXXX 1 h H 0.102
-H12 3.742910000 2.847215000 -5.000000000 XXXX 1 h H 0.102
-end
-end
diff --git a/tools/msi2lmp/test/benzene-class2b.mdf b/tools/msi2lmp/test/benzene-class2b.mdf
deleted file mode 100644
index cdf99acf68af2c77e07a52277fd8e9d122ed13a3..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/benzene-class2b.mdf
+++ /dev/null
@@ -1,40 +0,0 @@
-!BIOSYM molecular_data 4
-
-!Date: Tue Jul 02 12:34:43 2013 Materials Studio Generated MDF file
-
-#topology
-
-@column 1 element
-@column 2 atom_type
-@column 3 charge_group
-@column 4 isotope
-@column 5 formal_charge
-@column 6 charge
-@column 7 switching_atom
-@column 8 oop_flag
-@column 9 chirality_flag
-@column 10 occupancy
-@column 11 xray_temp_factor
-@column 12 connections
-
-@molecule benzene
-
-XXXX_1:H1 H h 1 0 0 0.1020 0 0 8 1.0000 0.0000 C2
-XXXX_1:C2 C cp 1 0 0 -0.1020 0 0 8 1.0000 0.0000 H1 C3/1.5 C7/1.5
-XXXX_1:C3 C cp 1 0 0 -0.1020 0 0 8 1.0000 0.0000 C2/1.5 C4/1.5 H9
-XXXX_1:C4 C cp 1 0 0 -0.1020 0 0 8 1.0000 0.0000 C3/1.5 C5/1.5 H10
-XXXX_1:C5 C cp 1 0 0 -0.1020 0 0 8 1.0000 0.0000 C4/1.5 H8 C6/1.5
-XXXX_1:C6 C cp 1 0 0 -0.1020 0 0 8 1.0000 0.0000 C5/1.5 C7/1.5 H11
-XXXX_1:C7 C cp 1 0 0 -0.1020 0 0 8 1.0000 0.0000 C2/1.5 C6/1.5 H12
-XXXX_1:H8 H h 1 0 0 0.1020 0 0 8 1.0000 0.0000 C5
-XXXX_1:H9 H h 1 0 0 0.1020 0 0 8 1.0000 0.0000 C3
-XXXX_1:H10 H h 1 0 0 0.1020 0 0 8 1.0000 0.0000 C4
-XXXX_1:H11 H h 1 0 0 0.1020 0 0 8 1.0000 0.0000 C6
-XXXX_1:H12 H h 1 0 0 0.1020 0 0 8 1.0000 0.0000 C7
-
-!
-#symmetry
-@periodicity 3 xyz
-@group (P1)
-
-#end
diff --git a/tools/msi2lmp/test/crambin-class1.car b/tools/msi2lmp/test/crambin-class1.car
deleted file mode 100644
index cee005c9b97eec1cf6c98cfba4a0be68daea4fb8..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/crambin-class1.car
+++ /dev/null
@@ -1,649 +0,0 @@
-!BIOSYM archive 3
-PBC=OFF
-input file for discover
-!DATE Mon Jul 14 13:41:23 1997
-N 17.047000885 14.098999977 3.625000000 THRN 1 n4 N -0.500
-HN3 16.238992691 14.681707382 3.886676073 THRN 1 hn H 0.360
-HN1 17.917675018 14.581335068 3.889913321 THRN 1 hn H 0.360
-HN2 17.039421082 13.939416885 2.607465982 THRN 1 hn H 0.360
-CA 16.966999054 12.784000397 4.337999821 THRN 1 ca C 0.320
-HA 16.972635269 11.928232193 3.662923098 THRN 1 h H 0.100
-C 15.685000420 12.755000114 5.132999897 THRN 1 c' C 0.380
-O 15.267999649 13.824999809 5.593999863 THRN 1 o' O -0.380
-CB 18.170000076 12.703000069 5.336999893 THRN 1 c1 C -0.070
-HB 18.120826721 13.621001244 5.922624588 THRN 1 h H 0.100
-OG1 19.333999634 12.829000473 4.462999821 THRN 1 oh O -0.380
-HG1 19.691650391 13.794054985 4.503693104 THRN 1 ho H 0.350
-CG2 18.149999619 11.545999527 6.303999901 THRN 1 c3 C -0.300
-HG21 19.007284164 11.616475105 6.973474979 THRN 1 h H 0.100
-HG22 17.230155945 11.575787544 6.888035774 THRN 1 h H 0.100
-HG23 18.198083878 10.608263016 5.750428200 THRN 1 h H 0.100
-N 15.114999771 11.555000305 5.264999866 THR 2 n N -0.500
-HN 15.528337479 10.717791557 4.830105782 THR 2 hn H 0.280
-CA 13.855999947 11.468999863 6.065999985 THR 2 ca C 0.120
-HA 13.508913994 12.491562843 6.214313030 THR 2 h H 0.100
-C 14.163999557 10.784999847 7.379000187 THR 2 c' C 0.380
-O 14.993000031 9.862000465 7.442999840 THR 2 o' O -0.380
-CB 12.732000351 10.711000443 5.261000156 THR 2 c1 C -0.070
-HB 11.753349304 10.621357918 5.732493877 THR 2 h H 0.100
-OG1 13.307999611 9.439000130 4.926000118 THR 2 oh O -0.380
-HG1 12.585855484 8.833214760 4.510751247 THR 2 ho H 0.350
-CG2 12.484000206 11.442000389 3.894999981 THR 2 c3 C -0.300
-HG21 11.803796768 10.849267006 3.283370495 THR 2 h H 0.100
-HG22 12.044157028 12.421771049 4.081242085 THR 2 h H 0.100
-HG23 13.431519508 11.563512802 3.370076180 THR 2 h H 0.100
-N 13.487999916 11.241000175 8.416999817 CYS 3 n N -0.500
-HN 12.810626030 12.002311707 8.267102242 CYS 3 hn H 0.280
-CA 13.659999847 10.706999779 9.786999702 CYS 3 ca C 0.120
-HA 14.238283157 9.783084869 9.778588295 CYS 3 h H 0.100
-C 12.269000053 10.430999756 10.322999954 CYS 3 c' C 0.380
-O 11.392999649 11.307999611 10.185000420 CYS 3 o' O -0.380
-CB 14.368000031 11.748000145 10.690999985 CYS 3 c2 C -0.300
-HB1 13.670405388 12.570071220 10.851186752 CYS 3 h H 0.100
-HB2 14.606354713 11.254445076 11.633172989 CYS 3 h H 0.100
-SG 15.885000229 12.425999641 10.015999794 CYS 3 s1 S 0.100
-N 12.019000053 9.272000313 10.928000450 CYS 4 n N -0.500
-HN 12.770128250 8.579818726 11.060630798 CYS 4 hn H 0.280
-CA 10.645999908 8.991000175 11.407999992 CYS 4 ca C 0.120
-HA 10.045209885 9.855814934 11.126492500 CYS 4 h H 0.100
-C 10.654000282 8.793000221 12.918999672 CYS 4 c' C 0.380
-O 11.659000397 8.295999527 13.491000175 CYS 4 o' O -0.380
-CB 10.057000160 7.751999855 10.682000160 CYS 4 c2 C -0.300
-HB1 10.731808662 6.925758839 10.905740738 CYS 4 h H 0.100
-HB2 9.122684479 7.521792412 11.194015503 CYS 4 h H 0.100
-SG 9.836999893 8.017999649 8.904000282 CYS 4 s1 S 0.100
-N 9.560999870 9.107999802 13.562999725 PRO 5 n N -0.420
-CA 9.447999954 9.034000397 15.012000084 PRO 5 ca C 0.060
-HA 10.341467857 9.534400940 15.385380745 PRO 5 h H 0.100
-CD 8.366000175 9.803999901 12.958000183 PRO 5 c2 C 0.060
-HD1 8.002507210 9.270477295 12.079748154 PRO 5 h H 0.100
-HD2 8.616027832 10.819077492 12.649448395 PRO 5 h H 0.100
-C 9.288000107 7.670000076 15.605999947 PRO 5 c' C 0.380
-O 9.489999771 7.519000053 16.819000244 PRO 5 o' O -0.380
-CB 8.229999542 9.956999779 15.345000267 PRO 5 c2 C -0.200
-HB1 7.714309216 9.644173622 16.252912521 PRO 5 h H 0.100
-HB2 8.527364731 10.997467041 15.475772858 PRO 5 h H 0.100
-CG 7.337999821 9.786000252 14.114000320 PRO 5 c2 C -0.200
-HG1 6.782078266 8.848659515 14.135046959 PRO 5 h H 0.100
-HG2 6.614880562 10.595389366 14.013560295 PRO 5 h H 0.100
-N 8.875000000 6.685999870 14.795999527 SER 6 n N -0.500
-HN 8.693690300 6.898229599 13.804543495 SER 6 hn H 0.280
-CA 8.673000336 5.314000130 15.279000282 SER 6 ca C 0.120
-HA 9.487320900 5.098019123 15.970617294 SER 6 h H 0.100
-C 8.753000259 4.375999928 14.083000183 SER 6 c' C 0.380
-O 8.725999832 4.857999802 12.923000336 SER 6 o' O -0.380
-CB 7.340000153 5.120999813 15.996000290 SER 6 c2 C -0.170
-HB1 7.303732872 4.135610104 16.460533142 SER 6 h H 0.100
-HB2 7.204785347 5.896010399 16.750438690 SER 6 h H 0.100
-OG 6.274000168 5.219999790 15.031000137 SER 6 oh O -0.380
-HG 6.086399078 6.211903572 14.826469421 SER 6 ho H 0.350
-N 8.880999565 3.075000048 14.357999802 ILE 7 n N -0.500
-HN 8.958233833 2.761164188 15.335978508 ILE 7 hn H 0.280
-CA 8.911999702 2.082999945 13.258000374 ILE 7 ca C 0.120
-HA 9.752125740 2.304961205 12.599957466 ILE 7 h H 0.100
-C 7.580999851 2.089999914 12.505999565 ILE 7 c' C 0.380
-O 7.670000076 2.030999899 11.244999886 ILE 7 o' O -0.380
-CB 9.206999779 0.676999986 13.923999786 ILE 7 c1 C -0.100
-HB 8.631069183 0.572530746 14.843504906 ILE 7 h H 0.100
-CG1 10.713999748 0.702000022 14.312000275 ILE 7 c2 C -0.200
-HG11 11.291265488 0.728613675 13.387794495 ILE 7 h H 0.100
-HG12 10.887344360 1.603095889 14.900283813 ILE 7 h H 0.100
-CG2 8.810999870 -0.476999998 12.968999863 ILE 7 c3 C -0.300
-HG21 9.032923698 -1.433422685 13.442394257 ILE 7 h H 0.100
-HG22 7.744652271 -0.418968171 12.750744820 ILE 7 h H 0.100
-HG23 9.376438141 -0.391609550 12.041049957 ILE 7 h H 0.100
-CD1 11.185000420 -0.515999973 15.142000198 ILE 7 c3 C -0.300
-HD11 11.020709038 -1.430322766 14.571805000 ILE 7 h H 0.100
-HD12 12.246717453 -0.414458960 15.366830826 ILE 7 h H 0.100
-HD13 10.619837761 -0.562440276 16.072879791 ILE 7 h H 0.100
-N 6.458000183 2.161999941 13.159000397 VAL 8 n N -0.500
-HN 6.476118088 2.187154531 14.188533783 VAL 8 hn H 0.280
-CA 5.144999981 2.209000111 12.453000069 VAL 8 ca C 0.120
-HA 5.026936531 1.265246391 11.920561790 VAL 8 h H 0.100
-C 5.114999771 3.378999949 11.461000443 VAL 8 c' C 0.380
-O 4.664000034 3.267999887 10.343000412 VAL 8 o' O -0.380
-CB 3.994999886 2.354000092 13.477999687 VAL 8 c1 C -0.100
-HB 4.418568611 3.051678419 14.200449944 VAL 8 h H 0.100
-CG1 2.716000080 2.891000032 12.869000435 VAL 8 c3 C -0.300
-HG11 1.981043458 3.059607983 13.656088829 VAL 8 h H 0.100
-HG12 2.923026085 3.831490993 12.358395576 VAL 8 h H 0.100
-HG13 2.322393417 2.168816090 12.153719902 VAL 8 h H 0.100
-CG2 3.757999897 1.031999946 14.208000183 VAL 8 c3 C -0.300
-HG21 3.374393702 0.292122275 13.505486488 VAL 8 h H 0.100
-HG22 4.697329521 0.676970363 14.631930351 VAL 8 h H 0.100
-HG23 3.033046246 1.182916164 15.007855415 VAL 8 h H 0.100
-N 5.605999947 4.546000004 11.940999985 ALA 9 n N -0.500
-HN 5.984637260 4.591287613 12.897809029 ALA 9 hn H 0.280
-CA 5.598000050 5.767000198 11.081999779 ALA 9 ca C 0.120
-HA 4.565777779 5.921326160 10.767674446 ALA 9 h H 0.100
-C 6.440999985 5.526999950 9.850000381 ALA 9 c' C 0.380
-O 6.052000046 5.933000088 8.744000435 ALA 9 o' O -0.380
-CB 6.021999836 6.977000237 11.890999794 ALA 9 c3 C -0.300
-HB1 5.950239658 7.871601582 11.272420883 ALA 9 h H 0.100
-HB2 5.369528770 7.081964016 12.757813454 ALA 9 h H 0.100
-HB3 7.051515102 6.848640919 12.225253105 ALA 9 h H 0.100
-N 7.646999836 4.908999920 10.005000114 ARG 10 n N -0.500
-HN 7.968383789 4.648912430 10.948380470 ARG 10 hn H 0.280
-CA 8.496000290 4.609000206 8.836999893 ARG 10 ca C 0.120
-HA 8.672454834 5.551135063 8.318015099 ARG 10 h H 0.100
-C 7.797999859 3.608999968 7.875999928 ARG 10 c' C 0.380
-O 7.877999783 3.778000116 6.651000023 ARG 10 o' O -0.380
-CB 9.847000122 4.019999981 9.305000305 ARG 10 c2 C -0.200
-HB1 10.292553902 4.780714035 9.946011543 ARG 10 h H 0.110
-HB2 9.592742920 3.191395044 9.965959549 ARG 10 h H 0.110
-CG 10.751999855 3.607000113 8.149000168 ARG 10 c2 C -0.200
-HG1 11.631093979 3.136696339 8.589575768 ARG 10 h H 0.130
-HG2 10.187005997 2.897431850 7.544521332 ARG 10 h H 0.130
-CD 11.225999832 4.698999882 7.243999958 ARG 10 c2 C -0.160
-HD1 11.795847893 4.300052166 6.404825211 ARG 10 h H 0.130
-HD2 10.397437096 5.319350719 6.902313709 ARG 10 h H 0.130
-NE 12.142999649 5.571000099 8.034999847 ARG 10 n N -0.560
-CZ 12.758000374 6.609000206 7.442999840 ARG 10 cr C 0.380
-NH1 12.538999557 6.932000160 6.157999992 ARG 10 n2 N -0.560
-HH11 11.887275696 6.371951103 5.590105534 ARG 10 hn H 0.280
-HH12 13.022671700 7.739827156 5.740416050 ARG 10 hn H 0.280
-NH2 13.600999832 7.322000027 8.201999664 ARG 10 n2 N -0.560
-HH21 13.756224632 7.059009075 9.185687065 ARG 10 hn H 0.280
-HH22 14.093895912 8.133021355 7.801752567 ARG 10 hn H 0.280
-N 7.185999870 2.582000017 8.444999695 SER 11 n N -0.500
-HN 7.181996822 2.472300768 9.469133377 SER 11 hn H 0.280
-CA 6.500000000 1.583999991 7.565000057 SER 11 ca C 0.120
-HA 7.232992172 1.158654571 6.879504681 SER 11 h H 0.100
-C 5.381999969 2.312999964 6.772999763 SER 11 c' C 0.380
-O 5.212999821 2.016000032 5.557000160 SER 11 o' O -0.380
-CB 5.907999992 0.462000012 8.399999619 SER 11 c2 C -0.170
-HB1 5.275885105 0.867496729 9.190001488 SER 11 h H 0.100
-HB2 5.339412212 -0.222457558 7.770455360 SER 11 h H 0.100
-OG 6.989999771 -0.272000015 9.012000084 SER 11 oh O -0.380
-HG 6.754035950 -0.477917194 9.993233681 SER 11 ho H 0.350
-N 4.647999763 3.181999922 7.446000099 ASN 12 n N -0.500
-HN 4.830713749 3.344167471 8.446608543 ASN 12 hn H 0.280
-CA 3.545000076 3.934999943 6.750999928 ASN 12 ca C 0.120
-HA 2.931945086 3.139469147 6.327450275 ASN 12 h H 0.100
-C 4.106999874 4.850999832 5.690999985 ASN 12 c' C 0.380
-O 3.536000013 5.000999928 4.617000103 ASN 12 o' O -0.380
-CB 2.663000107 4.677000046 7.748000145 ASN 12 c2 C -0.200
-HB1 3.340831280 5.294844151 8.336993217 ASN 12 h H 0.100
-HB2 2.070847750 5.373784065 7.154748440 ASN 12 h H 0.100
-CG 1.802000046 3.734999895 8.609999657 ASN 12 c' C 0.380
-OD1 1.567000031 2.612999916 8.164999962 ASN 12 o' O -0.380
-ND2 1.394000053 4.251999855 9.767000198 ASN 12 n2 N -0.560
-HD21 1.661958218 5.212530613 10.024837494 ASN 12 hn H 0.280
-HD22 0.810311615 3.691485643 10.404206276 ASN 12 hn H 0.280
-N 5.258999825 5.498000145 6.005000114 PHE 13 n N -0.500
-HN 5.665558815 5.373039246 6.943080425 PHE 13 hn H 0.280
-CA 5.928999901 6.357999802 5.054999828 PHE 13 ca C 0.120
-HA 5.242126465 7.176824093 4.840915680 PHE 13 h H 0.100
-C 6.303999901 5.578000069 3.799000025 PHE 13 c' C 0.380
-O 6.136000156 6.072000027 2.653000116 PHE 13 o' O -0.380
-CB 7.183000088 6.993999958 5.754000187 PHE 13 c2 C -0.200
-HB1 6.822110653 7.422051907 6.689217091 PHE 13 h H 0.100
-HB2 7.827757359 6.160566807 6.032885551 PHE 13 h H 0.100
-CG 7.883999825 8.005999565 4.882999897 PHE 13 cp C 0.000
-CD1 8.906000137 7.585999966 4.026999950 PHE 13 cp C -0.100
-HD1 9.200509071 6.536970615 3.996972561 PHE 13 h H 0.100
-CD2 7.532000065 9.373000145 4.982999802 PHE 13 cp C -0.100
-HD2 6.777885437 9.706417084 5.695912361 PHE 13 h H 0.100
-CE1 9.560000420 8.538999557 3.194000006 PHE 13 cp C -0.100
-HE1 10.356478691 8.246096611 2.509945869 PHE 13 h H 0.100
-CE2 8.175999641 10.281000137 4.144999981 PHE 13 cp C -0.100
-HE2 7.907211304 11.336964607 4.173122406 PHE 13 h H 0.100
-CZ 9.140999794 9.845000267 3.292000055 PHE 13 cp C -0.100
-HZ 9.614526749 10.580624580 2.641823530 PHE 13 h H 0.100
-N 6.900000095 4.389999866 3.989000082 ASN 14 n N -0.500
-HN 7.056817055 4.026083469 4.939722538 ASN 14 hn H 0.280
-CA 7.330999851 3.607000113 2.790999889 ASN 14 ca C 0.120
-HA 8.025202751 4.266238213 2.269859314 ASN 14 h H 0.100
-C 6.116000175 3.210000038 1.914999962 ASN 14 c' C 0.380
-O 6.239999771 3.144000053 0.684000015 ASN 14 o' O -0.380
-CB 8.145000458 2.404000044 3.240000010 ASN 14 c2 C -0.200
-HB1 7.607684612 1.901341796 4.044192791 ASN 14 h H 0.100
-HB2 8.238607407 1.714848042 2.400710344 ASN 14 h H 0.100
-CG 9.555000305 2.855999947 3.730000019 ASN 14 c' C 0.380
-OD1 10.012999535 3.894999981 3.322999954 ASN 14 o' O -0.380
-ND2 10.119999886 1.955999970 4.539000034 ASN 14 n2 N -0.560
-HD21 9.602790833 1.105753064 4.804471970 ASN 14 hn H 0.280
-HD22 11.072957993 2.112127066 4.897321224 ASN 14 hn H 0.280
-N 4.993000031 2.927000046 2.571000099 VAL 15 n N -0.500
-HN 4.955123901 2.932416916 3.600289106 VAL 15 hn H 0.280
-CA 3.782000065 2.598999977 1.741999984 VAL 15 ca C 0.120
-HA 4.121348858 1.813766837 1.066462040 VAL 15 h H 0.100
-C 3.296000004 3.871000051 1.003999949 VAL 15 c' C 0.380
-O 2.947000027 3.816999912 -0.188999996 VAL 15 o' O -0.380
-CB 2.697999954 1.952999949 2.608000040 VAL 15 c1 C -0.100
-HB 2.505213737 2.550559521 3.498986244 VAL 15 h H 0.100
-CG1 1.383999944 1.825999975 1.805999994 VAL 15 c3 C -0.300
-HG11 0.627347350 1.339950681 2.421900034 VAL 15 h H 0.100
-HG12 1.035640240 2.818121433 1.518877268 VAL 15 h H 0.100
-HG13 1.560454965 1.230180860 0.910475850 VAL 15 h H 0.100
-CG2 3.174000025 0.532999992 3.005000114 VAL 15 c3 C -0.300
-HG21 3.344338417 -0.058414809 2.105381727 VAL 15 h H 0.100
-HG22 4.101772785 0.605659664 3.572501659 VAL 15 h H 0.100
-HG23 2.411232710 0.051358268 3.616807222 VAL 15 h H 0.100
-N 3.321000099 4.986999989 1.720000029 CYS 16 n N -0.500
-HN 3.642014980 4.956790447 2.698231459 CYS 16 hn H 0.280
-CA 2.890000105 6.284999847 1.126000047 CYS 16 ca C 0.120
-HA 1.819724441 6.204565048 0.935894310 CYS 16 h H 0.100
-C 3.687000036 6.597000122 -0.111000001 CYS 16 c' C 0.380
-O 3.200000048 7.146999836 -1.103000045 CYS 16 o' O -0.380
-CB 3.039000034 7.368999958 2.240000010 CYS 16 c2 C -0.300
-HB1 2.427302361 7.046223164 3.082461596 CYS 16 h H 0.100
-HB2 4.076938152 7.344151497 2.571914196 CYS 16 h H 0.100
-SG 2.559000015 9.013999939 1.649000049 CYS 16 s1 S 0.100
-N 4.997000217 6.227000237 -0.100000001 ARG 17 n N -0.500
-HN 5.366806507 5.742030144 0.730028629 ARG 17 hn H 0.280
-CA 5.894999981 6.488999844 -1.213000059 ARG 17 ca C 0.120
-HA 5.606140137 7.505477905 -1.480268955 ARG 17 h H 0.100
-C 5.737999916 5.559999943 -2.408999920 ARG 17 c' C 0.380
-O 6.228000164 5.901000023 -3.506999969 ARG 17 o' O -0.380
-CB 7.369999886 6.506999969 -0.731000006 ARG 17 c2 C -0.200
-HB1 7.554117680 5.576966763 -0.193190947 ARG 17 h H 0.110
-HB2 8.006169319 6.572014809 -1.613701701 ARG 17 h H 0.110
-CG 7.717000008 7.686999798 0.206000000 ARG 17 c2 C -0.200
-HG1 6.892404079 7.845237732 0.901055515 ARG 17 h H 0.130
-HG2 8.617112160 7.442208767 0.769892812 ARG 17 h H 0.130
-CD 7.948999882 8.946999550 -0.615000010 ARG 17 c2 C -0.160
-HD1 7.120620728 9.063755989 -1.313753128 ARG 17 h H 0.130
-HD2 7.958537579 9.803778648 0.058749799 ARG 17 h H 0.130
-NE 9.211999893 8.855999947 -1.337000012 ARG 17 n N -0.560
-CZ 9.536999702 9.532999992 -2.430999994 ARG 17 cr C 0.380
-NH1 8.659000397 10.350000381 -3.032000065 ARG 17 n2 N -0.560
-HH11 7.687877178 10.401560783 -2.692646742 ARG 17 hn H 0.280
-HH12 8.956042290 10.925786018 -3.832710981 ARG 17 hn H 0.280
-NH2 10.793000221 9.491000175 -2.898999929 ARG 17 n2 N -0.560
-HH21 11.487204552 8.872345924 -2.456000090 ARG 17 hn H 0.280
-HH22 11.063426018 10.077307701 -3.701504469 ARG 17 hn H 0.280
-N 5.051000118 4.410999775 -2.203999996 LEU 18 n N -0.500
-HN 4.617259026 4.215945244 -1.290368676 LEU 18 hn H 0.280
-CA 4.933000088 3.430999994 -3.325999975 LEU 18 ca C 0.120
-HA 5.980045319 3.132587433 -3.378404140 LEU 18 h H 0.100
-C 4.396999836 4.013999939 -4.619999886 LEU 18 c' C 0.380
-O 4.987999916 3.755000114 -5.686999798 LEU 18 o' O -0.380
-CB 4.196000099 2.184000015 -2.862999916 LEU 18 c2 C -0.200
-HB1 3.339328766 2.530950308 -2.285211325 LEU 18 h H 0.100
-HB2 3.882649422 1.660040379 -3.765982628 LEU 18 h H 0.100
-CG 4.960000038 1.177999973 -1.991000056 LEU 18 c1 C -0.100
-HG 5.379372120 1.654240489 -1.104759574 LEU 18 h H 0.100
-CD1 3.907000065 0.097000003 -1.633999944 LEU 18 c3 C -0.300
-HD11 4.372385025 -0.676563323 -1.023166656 LEU 18 h H 0.100
-HD12 3.089181185 0.555318415 -1.077927470 LEU 18 h H 0.100
-HD13 3.518241882 -0.348654836 -2.549619913 LEU 18 h H 0.100
-CD2 6.129000187 0.606000006 -2.767999887 LEU 18 c3 C -0.300
-HD21 5.767732143 0.166402578 -3.697698832 LEU 18 h H 0.100
-HD22 6.839241505 1.401178122 -2.994605541 LEU 18 h H 0.100
-HD23 6.621874809 -0.161501810 -2.171245098 LEU 18 h H 0.100
-N 3.328999996 4.795000076 -4.543000221 PRO 19 n N -0.420
-CA 2.792000055 5.375999928 -5.796999931 PRO 19 ca C 0.060
-HA 2.750592709 4.562232971 -6.520994663 PRO 19 h H 0.100
-CD 2.421000004 4.940999985 -3.407999992 PRO 19 c2 C 0.060
-HD1 2.893075705 5.502179623 -2.601574659 PRO 19 h H 0.100
-HD2 2.129873276 3.967023134 -3.014662504 PRO 19 h H 0.100
-C 3.572999954 6.539999962 -6.322000027 PRO 19 c' C 0.380
-O 3.259999990 7.045000076 -7.421999931 PRO 19 o' O -0.380
-CB 1.358000040 5.765999794 -5.472000122 PRO 19 c2 C -0.200
-HB1 1.137144327 6.795158386 -5.755116940 PRO 19 h H 0.100
-HB2 0.636163235 5.061525822 -5.885241508 PRO 19 h H 0.100
-CG 1.223000050 5.693999767 -3.993000031 PRO 19 c2 C -0.200
-HG1 1.192069173 6.702612400 -3.580879211 PRO 19 h H 0.100
-HG2 0.303467065 5.167813301 -3.736705542 PRO 19 h H 0.100
-N 4.565000057 7.046999931 -5.559000015 GLY 20 n N -0.500
-HN 4.763685703 6.625352859 -4.640502453 GLY 20 hn H 0.280
-CA 5.366000175 8.190999985 -6.018000126 GLY 20 cg C 0.020
-HA1 6.411324024 7.914688587 -5.879978657 GLY 20 h H 0.100
-HA2 5.204787731 8.272821426 -7.092902660 GLY 20 h H 0.100
-C 5.006999969 9.480999947 -5.280000210 GLY 20 c' C 0.380
-O 5.534999847 10.510000229 -5.730000019 GLY 20 o' O -0.380
-N 4.181000233 9.437999725 -4.262000084 THR 21 n N -0.500
-HN 3.805485964 8.521671295 -3.978747845 THR 21 hn H 0.280
-CA 3.766999960 10.609000206 -3.513000011 THR 21 ca C 0.120
-HA 3.186850548 11.287978172 -4.137912750 THR 21 h H 0.100
-C 5.017000198 11.397000313 -3.042000055 THR 21 c' C 0.380
-O 5.947000027 10.756999969 -2.523000002 THR 21 o' O -0.380
-CB 2.992000103 10.187999725 -2.224999905 THR 21 c1 C -0.070
-HB 3.722551346 9.746408463 -1.547215223 THR 21 h H 0.100
-OG1 2.051000118 9.144000053 -2.622999907 THR 21 oh O -0.380
-HG1 1.135602355 9.567562103 -2.831667185 THR 21 ho H 0.350
-CG2 2.259999990 11.348999977 -1.550999999 THR 21 c3 C -0.300
-HG21 1.741620898 10.986124992 -0.663473487 THR 21 h H 0.100
-HG22 2.980043650 12.114913940 -1.262877345 THR 21 h H 0.100
-HG23 1.535783529 11.774766922 -2.245502472 THR 21 h H 0.100
-N 4.971000195 12.703000069 -3.176000118 PRO 22 n N -0.420
-CA 6.143000126 13.512999535 -2.696000099 PRO 22 ca C 0.060
-HA 7.038496494 13.344851494 -3.294257641 PRO 22 h H 0.100
-CD 3.963999987 13.567000389 -3.811000109 PRO 22 c2 C 0.060
-HD1 3.145355940 13.595741272 -3.091906309 PRO 22 h H 0.100
-HD2 3.722736835 13.055393219 -4.742746353 PRO 22 h H 0.100
-C 6.400000095 13.232999802 -1.225000024 PRO 22 c' C 0.380
-O 5.485000134 13.060999870 -0.381999999 PRO 22 o' O -0.380
-CB 5.703000069 14.968999863 -2.920000076 PRO 22 c2 C -0.200
-HB1 5.180837631 15.406009674 -2.068842649 PRO 22 h H 0.100
-HB2 6.486554623 15.606681824 -3.329272270 PRO 22 h H 0.100
-CG 4.676000118 14.892999649 -3.996000051 PRO 22 c2 C -0.200
-HG1 3.913127184 15.665482521 -3.899067879 PRO 22 h H 0.100
-HG2 5.117558002 14.866248131 -4.992198467 PRO 22 h H 0.100
-N 7.728000164 13.296999931 -0.921000004 GLU 23 n N -0.500
-HN 8.435604095 13.473001480 -1.648475647 GLU 23 hn H 0.280
-CA 8.114000320 13.102999687 0.500000000 GLU 23 ca C 0.120
-HA 7.816065788 12.094260216 0.785972416 GLU 23 h H 0.100
-C 7.427000046 14.072999954 1.409999967 GLU 23 c' C 0.380
-O 7.035999775 13.682000160 2.539999962 GLU 23 o' O -0.380
-CB 9.647999763 13.284999847 0.660000026 GLU 23 c2 C -0.200
-HB1 9.905550957 14.228507996 0.178793058 GLU 23 h H 0.100
-HB2 9.841214180 13.411215782 1.725287557 GLU 23 h H 0.100
-CG 10.439999580 12.093000412 0.063000001 GLU 23 c2 C -0.200
-HG1 9.979146957 11.185737610 0.453625947 GLU 23 h H 0.100
-HG2 10.252198219 12.100539207 -1.010673165 GLU 23 h H 0.100
-CD 11.940999985 12.170000076 0.391000003 GLU 23 c' C 0.380
-OE1 12.416000366 13.225000381 0.680999994 GLU 23 o' O -0.350
-OE2 12.538999557 11.069999695 0.291999996 GLU 23 oh O -0.380
-HE2 11.852339745 10.318097115 0.136945918 GLU 23 ho H 0.350
-N 7.211999893 15.333999634 0.966000021 ALA 24 n N -0.500
-HN 7.454528332 15.605654716 0.002525384 ALA 24 hn H 0.280
-CA 6.613999844 16.316999435 1.912999988 ALA 24 ca C 0.120
-HA 7.281579018 16.350204468 2.774008274 ALA 24 h H 0.100
-C 5.211999893 15.935999870 2.349999905 ALA 24 c' C 0.380
-O 4.782000065 16.166000366 3.494999886 ALA 24 o' O -0.380
-CB 6.605000019 17.694999695 1.246000051 ALA 24 c3 C -0.300
-HB1 6.237848759 18.439016342 1.952922821 ALA 24 h H 0.100
-HB2 7.617130280 17.956361771 0.937162876 ALA 24 h H 0.100
-HB3 5.953601360 17.672107697 0.372354269 ALA 24 h H 0.100
-N 4.445000172 15.317999840 1.404999971 ILE 25 n N -0.500
-HN 4.817237854 15.149471283 0.459517360 ILE 25 hn H 0.280
-CA 3.073999882 14.894000053 1.756000042 ILE 25 ca C 0.120
-HA 2.651019573 15.738821983 2.299565554 ILE 25 h H 0.100
-C 3.085000038 13.642999649 2.644999981 ILE 25 c' C 0.380
-O 2.315000057 13.522999763 3.578000069 ILE 25 o' O -0.380
-CB 2.203999996 14.637000084 0.462000012 ILE 25 c1 C -0.100
-HB 2.766484499 14.064008713 -0.275151134 ILE 25 h H 0.100
-CG1 1.815000057 16.048000336 -0.128999993 ILE 25 c2 C -0.200
-HG11 2.730222702 16.635150909 -0.204643890 ILE 25 h H 0.100
-HG12 1.443681121 15.888158798 -1.141261339 ILE 25 h H 0.100
-CG2 0.902999997 13.864000320 0.810999990 ILE 25 c3 C -0.300
-HG21 0.304098606 13.734000206 -0.090398379 ILE 25 h H 0.100
-HG22 1.159095764 12.886850357 1.220502138 ILE 25 h H 0.100
-HG23 0.331401974 14.427850723 1.548189402 ILE 25 h H 0.100
-CD1 0.755999982 16.760999680 0.757000029 ILE 25 c3 C -0.300
-HD11 1.158126354 16.905153275 1.759802103 ILE 25 h H 0.100
-HD12 0.510290921 17.729721069 0.321907312 ILE 25 h H 0.100
-HD13 -0.144283146 16.148948669 0.811632454 ILE 25 h H 0.100
-N 4.032000065 12.763999939 2.312999964 CYS 26 n N -0.500
-HN 4.636651039 12.911288261 1.492266655 CYS 26 hn H 0.280
-CA 4.179999828 11.548999786 3.187000036 CYS 26 ca C 0.120
-HA 3.168948889 11.146821976 3.251257181 CYS 26 h H 0.100
-C 4.631999969 11.944000244 4.596000195 CYS 26 c' C 0.380
-O 4.227000237 11.251999855 5.546999931 CYS 26 o' O -0.380
-CB 5.038000107 10.517999649 2.539000034 CYS 26 c2 C -0.300
-HB1 5.986673355 10.992624283 2.288298368 CYS 26 h H 0.100
-HB2 5.186637402 9.715300560 3.261275530 CYS 26 h H 0.100
-SG 4.348999977 9.793999672 1.021999955 CYS 26 s1 S 0.100
-N 5.407999992 13.012000084 4.693999767 ALA 27 n N -0.500
-HN 5.691634178 13.513016701 3.839930773 ALA 27 hn H 0.280
-CA 5.879000187 13.501999855 6.026000023 ALA 27 ca C 0.120
-HA 6.445541859 12.670074463 6.444367886 ALA 27 h H 0.100
-C 4.696000099 13.907999992 6.881999969 ALA 27 c' C 0.380
-O 4.527999878 13.421999931 8.024999619 ALA 27 o' O -0.380
-CB 6.880000114 14.614999771 5.829999924 ALA 27 c3 C -0.300
-HB1 7.267490864 14.930619240 6.798676968 ALA 27 h H 0.100
-HB2 7.702079296 14.259757042 5.208639622 ALA 27 h H 0.100
-HB3 6.394177914 15.459349632 5.340969563 ALA 27 h H 0.100
-N 3.826999903 14.802000046 6.357999802 THR 28 n N -0.500
-HN 3.955853701 15.176399231 5.407146454 THR 28 hn H 0.280
-CA 2.690999985 15.220999718 7.193999767 THR 28 ca C 0.120
-HA 3.191283464 15.484881401 8.125762939 THR 28 h H 0.100
-C 1.672000051 14.131999969 7.434000015 THR 28 c' C 0.380
-O 0.947000027 14.112000465 8.468000412 THR 28 o' O -0.380
-CB 1.985999942 16.520000458 6.613999844 THR 28 c1 C -0.070
-HB 1.055821180 16.708566666 7.150013447 THR 28 h H 0.100
-OG1 1.664000034 16.221000671 5.230000019 THR 28 oh O -0.380
-HG1 1.387834191 17.087430954 4.746335030 THR 28 ho H 0.350
-CG2 2.914000034 17.739000320 6.699999809 THR 28 c3 C -0.300
-HG21 2.420290470 18.604087830 6.257310867 THR 28 h H 0.100
-HG22 3.144372940 17.947925568 7.744690895 THR 28 h H 0.100
-HG23 3.837480545 17.532133102 6.159175873 THR 28 h H 0.100
-N 1.621000051 13.189999580 6.511000156 TYR 29 n N -0.500
-HN 2.223951578 13.259345055 5.678810120 TYR 29 hn H 0.280
-CA 0.714999974 12.045000076 6.657000065 TYR 29 ca C 0.120
-HA -0.294524491 12.413607597 6.838903904 TYR 29 h H 0.100
-C 1.125000000 11.125000000 7.815000057 TYR 29 c' C 0.380
-O 0.286000013 10.631999969 8.545000076 TYR 29 o' O -0.380
-CB 0.754999995 11.229000092 5.322000027 TYR 29 c2 C -0.200
-HB1 0.514248192 11.922528267 4.516296864 TYR 29 h H 0.100
-HB2 1.786919236 10.911371231 5.172484398 TYR 29 h H 0.100
-CG -0.202999994 10.043999672 5.354000092 TYR 29 cp C 0.000
-CD1 -1.547000051 10.336999893 5.644999981 TYR 29 cp C -0.100
-HD1 -1.844175816 11.365451813 5.850120068 TYR 29 h H 0.100
-CD2 0.193000004 8.750000000 5.099999905 TYR 29 cp C -0.100
-HD2 1.231727839 8.520407677 4.862445831 TYR 29 h H 0.100
-CE1 -2.496000051 9.329000473 5.672999859 TYR 29 cp C -0.100
-HE1 -3.542724609 9.551148415 5.880649567 TYR 29 h H 0.100
-CE2 -0.800999999 7.704999924 5.156000137 TYR 29 cp C -0.100
-HE2 -0.521442473 6.666428089 4.979036331 TYR 29 h H 0.100
-CZ -2.078999996 8.031000137 5.429999828 TYR 29 cp C 0.030
-OH -3.096999884 7.057000160 5.458000183 TYR 29 oh O -0.380
-HH -4.016462326 7.520978928 5.472573757 TYR 29 ho H 0.350
-N 2.470000029 10.984000206 7.994999886 THR 30 n N -0.500
-HN 3.124760151 11.572608948 7.460463524 THR 30 hn H 0.280
-CA 2.986000061 9.994000435 8.949999809 THR 30 ca C 0.120
-HA 2.109365702 9.410336494 9.230978012 THR 30 h H 0.100
-C 3.608999968 10.505000114 10.229999542 THR 30 c' C 0.380
-O 3.766000032 9.715000153 11.185999870 THR 30 o' O -0.380
-CB 4.076000214 9.102999687 8.225000381 THR 30 c1 C -0.070
-HB 4.516047001 8.447491646 8.976511002 THR 30 h H 0.100
-OG1 5.125000000 10.027000427 7.823999882 THR 30 oh O -0.380
-HG1 5.989885330 9.809993744 8.339540482 THR 30 ho H 0.350
-CG2 3.493000031 8.324000359 7.034999847 THR 30 c3 C -0.300
-HG21 4.283595562 7.746788025 6.555538177 THR 30 h H 0.100
-HG22 2.714145184 7.648486614 7.388787270 THR 30 h H 0.100
-HG23 3.067262888 9.023551941 6.315641403 THR 30 h H 0.100
-N 3.983999968 11.763999939 10.241000175 GLY 31 n N -0.500
-HN 3.725119591 12.370410919 9.449706078 GLY 31 hn H 0.280
-CA 4.769000053 12.336000443 11.359999657 GLY 31 cg C 0.020
-HA1 4.444449425 13.369131088 11.484130859 GLY 31 h H 0.100
-HA2 4.479221344 11.798232079 12.262736320 GLY 31 h H 0.100
-C 6.255000114 12.243000031 11.105999947 GLY 31 c' C 0.380
-O 7.037000179 12.750000000 11.954000473 GLY 31 o' O -0.380
-N 6.710000038 11.630999565 9.991999626 CYS 32 n N -0.500
-HN 6.054100990 11.116460800 9.387064934 CYS 32 hn H 0.280
-CA 8.140000343 11.694000244 9.635000229 CYS 32 ca C 0.120
-HA 8.678412437 11.410507202 10.539347649 CYS 32 h H 0.100
-C 8.500000000 13.140999794 9.206000328 CYS 32 c' C 0.380
-O 7.580999851 13.949000359 8.944000244 CYS 32 o' O -0.380
-CB 8.503999710 10.685999870 8.529999733 CYS 32 c2 C -0.300
-HB1 7.987734795 10.995699883 7.621343136 CYS 32 h H 0.100
-HB2 9.584586143 10.726516724 8.392916679 CYS 32 h H 0.100
-SG 8.048000336 8.987000465 8.880999565 CYS 32 s1 S 0.100
-N 9.793000221 13.409999847 9.173000336 ILE 33 n N -0.500
-HN 10.471553802 12.667460442 9.394585609 ILE 33 hn H 0.280
-CA 10.279999733 14.760000229 8.822999954 ILE 33 ca C 0.120
-HA 9.389740944 15.283022881 8.473735809 ILE 33 h H 0.100
-C 11.345999718 14.657999992 7.743000031 ILE 33 c' C 0.380
-O 11.970999718 13.583000183 7.552000046 ILE 33 o' O -0.380
-CB 10.789999962 15.534999847 10.085000038 ILE 33 c1 C -0.100
-HB 11.123229027 16.501873016 9.707884789 ILE 33 h H 0.100
-CG1 12.059000015 14.803000450 10.670999527 ILE 33 c2 C -0.200
-HG11 11.743847847 13.842393875 11.078448296 ILE 33 h H 0.100
-HG12 12.756343842 14.617484093 9.854057312 ILE 33 h H 0.100
-CG2 9.684000015 15.685999870 11.137999535 ILE 33 c3 C -0.300
-HG21 10.058896065 16.270494461 11.978191376 ILE 33 h H 0.100
-HG22 8.827452660 16.194667816 10.695638657 ILE 33 h H 0.100
-HG23 9.378940582 14.700247765 11.489184380 ILE 33 h H 0.100
-CD1 12.732999802 15.675999641 11.781000137 ILE 33 c3 C -0.300
-HD11 12.021772385 15.850844383 12.588270187 ILE 33 h H 0.100
-HD12 13.606328964 15.155009270 12.173381805 ILE 33 h H 0.100
-HD13 13.041068077 16.631135941 11.355658531 ILE 33 h H 0.100
-N 11.489999771 15.772999763 7.038000107 ILE 34 n N -0.500
-HN 10.853153229 16.566915512 7.196191311 ILE 34 hn H 0.280
-CA 12.552000046 15.876999855 6.035999775 ILE 34 ca C 0.120
-HA 13.043725967 14.912866592 5.906565666 ILE 34 h H 0.100
-C 13.590000153 16.916999817 6.559999943 ILE 34 c' C 0.380
-O 13.168000221 18.006000519 6.945000172 ILE 34 o' O -0.380
-CB 11.987000465 16.360000610 4.681000233 ILE 34 c1 C -0.100
-HB 11.502662659 17.321004868 4.854168892 ILE 34 h H 0.100
-CG1 10.913999557 15.338000298 4.163000107 ILE 34 c2 C -0.200
-HG11 11.380437851 14.426782608 3.788544178 ILE 34 h H 0.100
-HG12 10.170696259 15.118617058 4.929467201 ILE 34 h H 0.100
-CG2 13.130999565 16.517000198 3.628999949 ILE 34 c3 C -0.300
-HG21 12.714348793 16.881505966 2.690041304 ILE 34 h H 0.100
-HG22 13.869889259 17.228136063 3.998366594 ILE 34 h H 0.100
-HG23 13.608166695 15.551076889 3.463472128 ILE 34 h H 0.100
-CD1 10.151000023 16.024000168 2.937999964 ILE 34 c3 C -0.300
-HD11 10.865941048 16.258329391 2.149300337 ILE 34 h H 0.100
-HD12 9.395269394 15.340338707 2.551244020 ILE 34 h H 0.100
-HD13 9.670580864 16.941936493 3.276658058 ILE 34 h H 0.100
-N 14.855999947 16.493000031 6.535999775 ILE 35 n N -0.500
-HN 15.087069511 15.531770706 6.246958256 ILE 35 hn H 0.280
-CA 15.930000305 17.454000473 6.940999985 ILE 35 ca C 0.120
-HA 15.448633194 18.412040710 7.137327194 ILE 35 h H 0.100
-C 16.913000107 17.549999237 5.818999767 ILE 35 c' C 0.380
-O 17.097000122 16.659999847 4.969999790 ILE 35 o' O -0.380
-CB 16.621999741 16.995000839 8.284999847 ILE 35 c1 C -0.100
-HB 17.372821808 17.751832962 8.512095451 ILE 35 h H 0.100
-CG1 17.360000610 15.651000023 8.067000389 ILE 35 c2 C -0.200
-HG11 16.597890854 14.882443428 7.938127518 ILE 35 h H 0.100
-HG12 17.962522507 15.757192612 7.164896488 ILE 35 h H 0.100
-CG2 15.592000008 16.974000931 9.434000015 ILE 35 c3 C -0.300
-HG21 16.095645905 16.731447220 10.369737625 ILE 35 h H 0.100
-HG22 15.121275902 17.953468323 9.518616676 ILE 35 h H 0.100
-HG23 14.830537796 16.222230911 9.226348877 ILE 35 h H 0.100
-CD1 18.298000336 15.206000328 9.218999863 ILE 35 c3 C -0.300
-HD11 17.719526291 15.091951370 10.135765076 ILE 35 h H 0.100
-HD12 18.762899399 14.254055977 8.962544441 ILE 35 h H 0.100
-HD13 19.071800232 15.958778381 9.369535446 ILE 35 h H 0.100
-N 17.663999557 18.669000626 5.806000233 PRO 36 n N -0.420
-CA 18.635000229 18.861000061 4.737999916 PRO 36 ca C 0.060
-HA 18.191711426 18.625682831 3.770414352 PRO 36 h H 0.100
-CD 17.371000290 19.899999619 6.596000195 PRO 36 c2 C 0.060
-HD1 17.637220383 19.770334244 7.645006180 PRO 36 h H 0.100
-HD2 16.312007904 20.154773712 6.554459572 PRO 36 h H 0.100
-C 19.924999237 18.041999817 4.948999882 PRO 36 c' C 0.380
-O 20.593000412 17.742000580 3.944999933 PRO 36 o' O -0.380
-CB 18.944999695 20.364000320 4.782999992 PRO 36 c2 C -0.200
-HB1 20.011636734 20.533958435 4.929625034 PRO 36 h H 0.100
-HB2 18.596609116 20.857370377 3.875635624 PRO 36 h H 0.100
-CG 18.238000870 20.937000275 5.907999992 PRO 36 c2 C -0.200
-HG1 18.980670929 21.346309662 6.592840672 PRO 36 h H 0.100
-HG2 17.637973785 21.766929626 5.534794807 PRO 36 h H 0.100
-N 20.172000885 17.729999542 6.217000008 GLY 37 n N -0.500
-HN 19.520402908 17.994186401 6.969678879 GLY 37 hn H 0.280
-CA 21.451999664 16.968999863 6.513000011 GLY 37 cg C 0.020
-HA1 22.220170975 17.196077347 5.773777485 GLY 37 h H 0.100
-HA2 21.806970596 17.180898666 7.521560192 GLY 37 h H 0.100
-C 21.142999649 15.477999687 6.427000046 GLY 37 c' C 0.380
-O 20.138000488 15.022999763 5.877999783 GLY 37 o' O -0.380
-N 22.055000305 14.701000214 7.032000065 ALA 38 n N -0.500
-HN 22.826601028 15.162067413 7.534940720 ALA 38 hn H 0.280
-CA 22.018999100 13.241999626 7.019999981 ALA 38 ca C 0.120
-HA 21.118928909 12.994981766 6.457010269 ALA 38 h H 0.100
-C 21.944000244 12.628000259 8.395999908 ALA 38 c' C 0.380
-O 21.868999481 11.387000084 8.435000420 ALA 38 o' O -0.380
-CB 23.246000290 12.696999550 6.275000095 ALA 38 c3 C -0.300
-HB1 23.164216995 11.613998413 6.182674408 ALA 38 h H 0.100
-HB2 23.296331406 13.143034935 5.281710148 ALA 38 h H 0.100
-HB3 24.149721146 12.946521759 6.830985546 ALA 38 h H 0.100
-N 21.893999100 13.435000420 9.435999870 THR 39 n N -0.500
-HN 21.824220657 14.451409340 9.284524918 THR 39 hn H 0.280
-CA 21.936000824 12.911000252 10.809000015 THR 39 ca C 0.120
-HA 22.114582062 11.836632729 10.764920235 THR 39 h H 0.100
-C 20.614999771 13.190999985 11.520999908 THR 39 c' C 0.380
-O 20.357000351 14.317000389 11.947999954 THR 39 o' O -0.380
-CB 23.131000519 13.600999832 11.593000412 THR 39 c1 C -0.070
-HB 22.981323242 14.676721573 11.685302734 THR 39 h H 0.100
-OG1 24.284000397 13.401000023 10.708999634 THR 39 oh O -0.380
-HG1 24.421899796 14.240586281 10.128500938 THR 39 ho H 0.350
-CG2 23.340000153 12.935000420 12.961999893 THR 39 c3 C -0.300
-HG21 24.219049454 13.362584114 13.444229126 THR 39 h H 0.100
-HG22 22.463815689 13.106077194 13.587406158 THR 39 h H 0.100
-HG23 23.485591888 11.863260269 12.826802254 THR 39 h H 0.100
-N 19.826999664 12.109999657 11.642000198 CYS 40 n N -0.500
-HN 20.122940063 11.185415268 11.297814369 CYS 40 hn H 0.280
-CA 18.503999710 12.312000275 12.298000336 CYS 40 ca C 0.120
-HA 18.057098389 13.220839500 11.895023346 CYS 40 h H 0.100
-C 18.684000015 12.451000214 13.784000397 CYS 40 c' C 0.380
-O 19.533000946 11.718000412 14.362000465 CYS 40 o' O -0.380
-CB 17.582000732 11.116999626 11.996000290 CYS 40 c2 C -0.300
-HB1 18.086227417 10.251184464 12.425209045 CYS 40 h H 0.100
-HB2 16.700305939 11.271791458 12.617895126 CYS 40 h H 0.100
-SG 17.198999405 10.928999901 10.237000465 CYS 40 s1 S 0.100
-N 17.879999161 13.265999794 14.425999641 PRO 41 n N -0.420
-CA 17.923999786 13.420999527 15.876999855 PRO 41 ca C 0.060
-HA 18.941534042 13.662834167 16.183986664 PRO 41 h H 0.100
-CD 16.858999252 14.149999619 13.779000282 PRO 41 c2 C 0.060
-HD1 16.215919495 13.587250710 13.102345467 PRO 41 h H 0.100
-HD2 17.329374313 14.943244934 13.197958946 PRO 41 h H 0.100
-C 17.392000198 12.206000328 16.593999863 PRO 41 c' C 0.380
-O 16.652000427 11.368000031 16.033000946 PRO 41 o' O -0.380
-CB 17.076000214 14.657999992 16.145000458 PRO 41 c2 C -0.200
-HB1 16.444255829 14.584781647 17.030233383 PRO 41 h H 0.100
-HB2 17.617696762 15.599854469 16.057970047 PRO 41 h H 0.100
-CG 16.097999573 14.689000130 14.996999741 PRO 41 c2 C -0.200
-HG1 15.253420830 14.016077042 15.145191193 PRO 41 h H 0.100
-HG2 15.789084435 15.700772285 14.734343529 PRO 41 h H 0.100
-N 17.728000641 12.123999596 17.884000778 GLY 42 n N -0.500
-HN 18.268247604 12.885299683 18.319267273 GLY 42 hn H 0.280
-CA 17.333999634 10.956000328 18.690999985 GLY 42 cg C 0.020
-HA1 17.766984940 10.084270477 18.200376511 GLY 42 h H 0.100
-HA2 17.761390686 11.109748840 19.681858063 GLY 42 h H 0.100
-C 15.875000000 10.687999725 18.871000290 GLY 42 c' C 0.380
-O 15.434000015 9.550000191 19.166000366 GLY 42 o' O -0.380
-N 15.036000252 11.746999741 18.715000153 ASP 43 n N -0.500
-HN 15.424054146 12.679033279 18.510971069 ASP 43 hn H 0.280
-CA 13.564000130 11.572999954 18.836000443 ASP 43 ca C 0.120
-HA 13.474464417 10.696401596 19.477605820 ASP 43 h H 0.100
-C 12.935999870 11.227000237 17.469999313 ASP 43 c' C 0.380
-O 11.720000267 11.039999962 17.427999496 ASP 43 o' O -0.380
-CB 12.932999611 12.737000465 19.579999924 ASP 43 c2 C -0.200
-HB1 11.860553741 12.547567368 19.625556946 ASP 43 h H 0.100
-HB2 13.367670059 12.754883766 20.579420090 ASP 43 h H 0.100
-CG 13.140000343 14.093999863 18.958000183 ASP 43 c' C 0.380
-OD1 14.109000206 14.303000450 18.211999893 ASP 43 o' O -0.350
-OD2 12.267000198 14.963000298 19.264999390 ASP 43 oh O -0.380
-HD2 12.695192337 15.899699211 19.252908707 ASP 43 ho H 0.350
-N 13.725000381 11.173999786 16.424999237 TYR 44 n N -0.500
-HN 14.713005066 11.441411018 16.540052414 TYR 44 hn H 0.280
-CA 13.256999969 10.744999886 15.081000328 TYR 44 ca C 0.120
-HA 12.264418602 10.301728249 15.160951614 TYR 44 h H 0.100
-C 14.274999619 9.687000275 14.612000465 TYR 44 c' C 0.380
-O 14.930000305 9.862000465 13.567999840 TYR 44 o' O -0.380
-CB 13.199999809 11.913999557 14.071000099 TYR 44 c2 C -0.200
-HB1 14.121270180 12.493051529 14.134719849 TYR 44 h H 0.100
-HB2 13.091276169 11.516075134 13.062071800 TYR 44 h H 0.100
-CG 12.000000000 12.819000244 14.399000168 TYR 44 cp C 0.000
-CD1 12.119000435 13.852999687 15.331999779 TYR 44 cp C -0.100
-HD1 13.067806244 14.011770248 15.844503403 TYR 44 h H 0.100
-CD2 10.774999619 12.616999626 13.762000084 TYR 44 cp C -0.100
-HD2 10.673528671 11.813380241 13.032616615 TYR 44 h H 0.100
-CE1 11.045000076 14.675000191 15.609999657 TYR 44 cp C -0.100
-HE1 11.163392067 15.500525475 16.311847687 TYR 44 h H 0.100
-CE2 9.675999641 13.432999611 14.048000336 TYR 44 cp C -0.100
-HE2 8.726944923 13.273748398 13.536108017 TYR 44 h H 0.100
-CZ 9.802000046 14.456000328 14.996000290 TYR 44 cp C 0.030
-OH 8.739999771 15.265000343 15.269000053 TYR 44 oh O -0.380
-HH 9.048466682 16.247716904 15.272980690 TYR 44 ho H 0.350
-N 14.342000008 8.640000343 15.421999931 ALA 45 n N -0.500
-HN 13.638368607 8.505084991 16.162000656 ALA 45 hn H 0.280
-CA 15.444999695 7.666999817 15.246000290 ALA 45 ca C 0.120
-HA 16.332574844 8.216528893 14.932426453 ALA 45 h H 0.100
-C 15.170999527 6.532999992 14.279999733 ALA 45 c' C 0.380
-O 16.093000412 5.704999924 14.038999557 ALA 45 o' O -0.380
-CB 15.680000305 7.098999977 16.681999207 ALA 45 c3 C -0.300
-HB1 16.535034180 6.423069000 16.670495987 ALA 45 h H 0.100
-HB2 15.876356125 7.920741558 17.370683670 ALA 45 h H 0.100
-HB3 14.792826653 6.556271553 17.008296967 ALA 45 h H 0.100
-N 13.965999603 6.501999855 13.739000320 ASNC 46 n N -0.500
-HN 13.318986893 7.281283855 13.926057816 ASNC 46 hn H 0.280
-CA 13.512000084 5.394999981 12.878000259 ASNC 46 ca C 0.120
-HA 14.292015076 4.641647816 12.988171577 ASNC 46 h H 0.100
-C 13.310999870 5.853000164 11.454999924 ASNC 46 c- C 0.140
-O 13.732999802 6.928999901 11.026000023 ASNC 46 o- O -0.570
-OXT 12.703000069 4.973000050 10.746000290 ASNC 46 o- O -0.570
-CB 12.265999794 4.769000053 13.501000404 ASNC 46 c2 C -0.200
-HB1 11.471806526 5.515164375 13.476576805 ASNC 46 h H 0.100
-HB2 11.959742546 3.937092304 12.866779327 ASNC 46 h H 0.100
-CG 12.538000107 4.303999901 14.921999931 ASNC 46 c' C 0.380
-OD1 11.982000351 4.848999977 15.885999680 ASNC 46 o' O -0.380
-ND2 13.406999588 3.298000097 15.015000343 ASNC 46 n2 N -0.560
-HD21 13.826193810 2.899175167 14.162875175 ASNC 46 hn H 0.280
-HD22 13.659525871 2.919377804 15.938999176 ASNC 46 hn H 0.280
-end
-end
-
diff --git a/tools/msi2lmp/test/crambin-class1.mdf b/tools/msi2lmp/test/crambin-class1.mdf
deleted file mode 100644
index 9539629ee295ecb4c64ad6f1eed8a431c50ab04d..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/crambin-class1.mdf
+++ /dev/null
@@ -1,840 +0,0 @@
-!BIOSYM molecular_data 4
-
-!DATE: Mon Jul 14 13:41:24 1997 INSIGHT generated molecular data file
-
-#topology
-
-@column 1 element
-@column 2 atom_type cvff
-@column 3 charge_group cvff
-@column 4 isotope
-@column 5 formal_charge
-@column 6 charge cvff
-@column 7 switching_atom cvff
-@column 8 oop_flag cvff
-@column 9 chirality_flag
-@column 10 occupancy
-@column 11 xray_temp_factor
-@column 12 connections
-
-@molecule CRAMBIN
-
-THRN_1:N N n4 pep+ 0 0 -0.5000 1 0 8 1.0000 13.7900 CA HN1 HN2 HN3
-THRN_1:HN3 H hn pep+ 0 0 0.3600 0 0 8 1.0000 0.0000 N
-THRN_1:HN1 H hn pep+ 0 0 0.3600 0 0 8 1.0000 0.0000 N
-THRN_1:HN2 H hn pep+ 0 0 0.3600 0 0 8 1.0000 0.0000 N
-THRN_1:CA C ca pep+ 0 0 0.3200 0 0 8 1.0000 10.8000 C CB N HA
-THRN_1:HA H h pep+ 0 0 0.1000 0 0 8 1.0000 0.0000 CA
-THRN_1:C C c' pepC 0 0 0.3800 1 1 8 1.0000 9.1900 O/2.0 CA THR_2:N/1.5
-THRN_1:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 9.8500 C/2.0
-THRN_1:CB C c1 cBoh 0 0 -0.0700 0 0 8 1.0000 13.0200 CG2 OG1 CA HB
-THRN_1:HB H h cBoh 0 0 0.1000 0 0 8 1.0000 0.0000 CB
-THRN_1:OG1 O oh cBoh 0 0 -0.3800 1 0 8 1.0000 15.0600 CB HG1
-THRN_1:HG1 H ho cBoh 0 0 0.3500 0 0 8 1.0000 0.0000 OG1
-THRN_1:CG2 C c3 meG 0 0 -0.3000 1 0 8 1.0000 14.2300 CB HG21 HG22 HG23
-THRN_1:HG21 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
-THRN_1:HG22 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
-THRN_1:HG23 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
-THR_2:N N n pepN 0 0 -0.5000 1 1 8 1.0000 7.8100 CA THRN_1:C/1.5 HN
-THR_2:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
-THR_2:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 8.3100 C CB N HA
-THR_2:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
-THR_2:C C c' pepC 0 0 0.3800 1 1 8 1.0000 5.8000 O/2.0 CA CYS_3:N/1.5
-THR_2:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 6.9400 C/2.0
-THR_2:CB C c1 cBoh 0 0 -0.0700 0 0 8 1.0000 10.3200 CG2 OG1 CA HB
-THR_2:HB H h cBoh 0 0 0.1000 0 0 8 1.0000 0.0000 CB
-THR_2:OG1 O oh cBoh 0 0 -0.3800 1 0 8 1.0000 12.8100 CB HG1
-THR_2:HG1 H ho cBoh 0 0 0.3500 0 0 8 1.0000 0.0000 OG1
-THR_2:CG2 C c3 meG 0 0 -0.3000 1 0 8 1.0000 11.9000 CB HG21 HG22 HG23
-THR_2:HG21 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
-THR_2:HG22 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
-THR_2:HG23 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
-CYS_3:N N n pepN 0 0 -0.5000 1 1 8 1.0000 5.2400 CA THR_2:C/1.5 HN
-CYS_3:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
-CYS_3:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 5.3900 C CB N HA
-CYS_3:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
-CYS_3:C C c' pepC 0 0 0.3800 1 1 8 1.0000 4.4500 O/2.0 CA CYS_4:N/1.5
-CYS_3:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 6.5400 C/2.0
-CYS_3:CB C c2 cs 0 0 -0.3000 1 0 8 1.0000 5.9900 SG CA HB1 HB2
-CYS_3:HB1 H h cs 0 0 0.1000 0 0 8 1.0000 0.0000 CB
-CYS_3:HB2 H h cs 0 0 0.1000 0 0 8 1.0000 0.0000 CB
-CYS_3:SG S s1 cs 0 0 0.1000 0 0 8 1.0000 7.0100 CB CYS_40:SG
-CYS_4:N N n pepN 0 0 -0.5000 1 1 8 1.0000 3.9000 CA CYS_3:C/1.5 HN
-CYS_4:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
-CYS_4:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 4.2400 C CB N HA
-CYS_4:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
-CYS_4:C C c' pepC 0 0 0.3800 1 1 8 1.0000 3.7200 O/2.0 CA PRO_5:N/1.5
-CYS_4:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 5.3000 C/2.0
-CYS_4:CB C c2 cs 0 0 -0.3000 1 0 8 1.0000 4.4100 SG CA HB1 HB2
-CYS_4:HB1 H h cs 0 0 0.1000 0 0 8 1.0000 0.0000 CB
-CYS_4:HB2 H h cs 0 0 0.1000 0 0 8 1.0000 0.0000 CB
-CYS_4:SG S s1 cs 0 0 0.1000 0 0 8 1.0000 4.7200 CB CYS_32:SG
-PRO_5:N N n pepN 0 0 -0.4200 1 1 8 1.0000 3.9600 CA CD CYS_4:C/1.5
-PRO_5:CA C ca pepN 0 0 0.0600 0 0 8 1.0000 4.2500 C CB N HA
-PRO_5:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
-PRO_5:CD C c2 pepN 0 0 0.0600 0 0 8 1.0000 5.2000 N CG HD1 HD2
-PRO_5:HD1 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CD
-PRO_5:HD2 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CD
-PRO_5:C C c' pepC 0 0 0.3800 1 1 8 1.0000 4.9600 O/2.0 CA SER_6:N/1.5
-PRO_5:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 7.4400 C/2.0
-PRO_5:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 5.1100 CG CA HB1 HB2
-PRO_5:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
-PRO_5:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
-PRO_5:CG C c2 meG 0 0 -0.2000 1 0 8 1.0000 5.2400 CD CB HG1 HG2
-PRO_5:HG1 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG
-PRO_5:HG2 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG
-SER_6:N N n pepN 0 0 -0.5000 1 1 8 1.0000 4.8300 CA PRO_5:C/1.5 HN
-SER_6:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
-SER_6:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 4.4500 C CB N HA
-SER_6:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
-SER_6:C C c' pepC 0 0 0.3800 1 1 8 1.0000 4.9900 O/2.0 CA ILE_7:N/1.5
-SER_6:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 4.6100 C/2.0
-SER_6:CB C c2 coh 0 0 -0.1700 0 0 8 1.0000 5.0500 OG CA HB1 HB2
-SER_6:HB1 H h coh 0 0 0.1000 0 0 8 1.0000 0.0000 CB
-SER_6:HB2 H h coh 0 0 0.1000 0 0 8 1.0000 0.0000 CB
-SER_6:OG O oh coh 0 0 -0.3800 1 0 8 1.0000 6.3900 CB HG
-SER_6:HG H ho coh 0 0 0.3500 0 0 8 1.0000 0.0000 OG
-ILE_7:N N n pepN 0 0 -0.5000 1 1 8 1.0000 4.9400 CA SER_6:C/1.5 HN
-ILE_7:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
-ILE_7:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 6.3300 C CB N HA
-ILE_7:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
-ILE_7:C C c' pepC 0 0 0.3800 1 1 8 1.0000 5.3200 O/2.0 CA VAL_8:N/1.5
-ILE_7:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 6.8500 C/2.0
-ILE_7:CB C c1 meB 0 0 -0.1000 1 0 8 1.0000 8.4300 CG2 CG1 CA HB
-ILE_7:HB H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
-ILE_7:CG1 C c2 meG1 0 0 -0.2000 1 0 8 1.0000 9.7800 CD1 CB HG11 HG12
-ILE_7:HG11 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1
-ILE_7:HG12 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1
-ILE_7:CG2 C c3 meG2 0 0 -0.3000 1 0 8 1.0000 11.7000 CB HG21 HG22 HG23
-ILE_7:HG21 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
-ILE_7:HG22 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
-ILE_7:HG23 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
-ILE_7:CD1 C c3 meD1 0 0 -0.3000 1 0 8 1.0000 9.9200 CG1 HD11 HD12 HD13
-ILE_7:HD11 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1
-ILE_7:HD12 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1
-ILE_7:HD13 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1
-VAL_8:N N n pepN 0 0 -0.5000 1 1 8 1.0000 5.0200 CA ILE_7:C/1.5 HN
-VAL_8:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
-VAL_8:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 6.9300 C CB N HA
-VAL_8:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
-VAL_8:C C c' pepC 0 0 0.3800 1 1 8 1.0000 5.3900 O/2.0 CA ALA_9:N/1.5
-VAL_8:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 6.3000 C/2.0
-VAL_8:CB C c1 meB 0 0 -0.1000 1 0 8 1.0000 9.6400 CG1 CG2 CA HB
-VAL_8:HB H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
-VAL_8:CG1 C c3 meG1 0 0 -0.3000 1 0 8 1.0000 13.8500 CB HG11 HG12 HG13
-VAL_8:HG11 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1
-VAL_8:HG12 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1
-VAL_8:HG13 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1
-VAL_8:CG2 C c3 meG2 0 0 -0.3000 1 0 8 1.0000 11.9700 CB HG21 HG22 HG23
-VAL_8:HG21 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
-VAL_8:HG22 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
-VAL_8:HG23 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
-ALA_9:N N n pepN 0 0 -0.5000 1 1 8 1.0000 3.7300 CA VAL_8:C/1.5 HN
-ALA_9:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
-ALA_9:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 3.5600 C CB N HA
-ALA_9:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
-ALA_9:C C c' pepC 0 0 0.3800 1 1 8 1.0000 4.1300 O/2.0 CA ARG_10:N/1.5
-ALA_9:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 4.3600 C/2.0
-ALA_9:CB C c3 meB 0 0 -0.3000 1 0 8 1.0000 4.8000 CA HB1 HB2 HB3
-ALA_9:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
-ALA_9:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
-ALA_9:HB3 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
-ARG_10:N N n pepN 0 0 -0.5000 1 1 8 1.0000 3.7300 CA ALA_9:C/1.5 HN
-ARG_10:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
-ARG_10:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 3.3800 C CB N HA
-ARG_10:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
-ARG_10:C C c' pepC 0 0 0.3800 1 1 8 1.0000 3.4700 O/2.0 CA SER_11:N/1.5
-ARG_10:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 4.6700 C/2.0
-ARG_10:CB C c2 c3nc 0 0 -0.2000 0 0 8 1.0000 3.9500 CG CA HB1 HB2
-ARG_10:HB1 H h c3nc 0 0 0.1100 0 0 8 1.0000 0.0000 CB
-ARG_10:HB2 H h c3nc 0 0 0.1100 0 0 8 1.0000 0.0000 CB
-ARG_10:CG C c2 c3nc 0 0 -0.2000 0 0 8 1.0000 4.5500 CD CB HG1 HG2
-ARG_10:HG1 H h c3nc 0 0 0.1300 0 0 8 1.0000 0.0000 CG
-ARG_10:HG2 H h c3nc 0 0 0.1300 0 0 8 1.0000 0.0000 CG
-ARG_10:CD C c2 c3nc 0 0 -0.1600 1 0 8 1.0000 5.8900 NE CG HD1 HD2
-ARG_10:HD1 H h c3nc 0 0 0.1300 0 0 8 1.0000 0.0000 CD
-ARG_10:HD2 H h c3nc 0 0 0.1300 0 0 8 1.0000 0.0000 CD
-ARG_10:NE N n c3nc 0 0 -0.5600 0 0 8 1.0000 6.2000 CZ/2.0 CD
-ARG_10:CZ C cr c3nc 0 0 0.3800 0 1 8 1.0000 7.5200 NH1 NH2 NE/2.0
-ARG_10:NH1 N n2 am1 0 0 -0.5600 1 1 8 1.0000 10.6800 CZ HH11 HH12
-ARG_10:HH11 H hn am1 0 0 0.2800 0 0 8 1.0000 0.0000 NH1
-ARG_10:HH12 H hn am1 0 0 0.2800 0 0 8 1.0000 0.0000 NH1
-ARG_10:NH2 N n2 am2 0 0 -0.5600 1 1 8 1.0000 9.4800 CZ HH21 HH22
-ARG_10:HH21 H hn am2 0 0 0.2800 0 0 8 1.0000 0.0000 NH2
-ARG_10:HH22 H hn am2 0 0 0.2800 0 0 8 1.0000 0.0000 NH2
-SER_11:N N n pepN 0 0 -0.5000 1 1 8 1.0000 5.1900 CA ARG_10:C/1.5 HN
-SER_11:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
-SER_11:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 4.6000 C CB N HA
-SER_11:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
-SER_11:C C c' pepC 0 0 0.3800 1 1 8 1.0000 4.8400 O/2.0 CA ASN_12:N/1.5
-SER_11:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 5.8400 C/2.0
-SER_11:CB C c2 coh 0 0 -0.1700 0 0 8 1.0000 5.9100 OG CA HB1 HB2
-SER_11:HB1 H h coh 0 0 0.1000 0 0 8 1.0000 0.0000 CB
-SER_11:HB2 H h coh 0 0 0.1000 0 0 8 1.0000 0.0000 CB
-SER_11:OG O oh coh 0 0 -0.3800 1 0 8 1.0000 8.3800 CB HG
-SER_11:HG H ho coh 0 0 0.3500 0 0 8 1.0000 0.0000 OG
-ASN_12:N N n pepN 0 0 -0.5000 1 1 8 1.0000 3.5400 CA SER_11:C/1.5 HN
-ASN_12:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
-ASN_12:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 4.5700 C CB N HA
-ASN_12:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
-ASN_12:C C c' pepC 0 0 0.3800 1 1 8 1.0000 4.1400 O/2.0 CA PHE_13:N/1.5
-ASN_12:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 5.5200 C/2.0
-ASN_12:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 6.4200 CG CA HB1 HB2
-ASN_12:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
-ASN_12:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
-ASN_12:CG C c' coG 0 0 0.3800 1 1 8 1.0000 8.2500 OD1/2.0 ND2/1.5 CB
-ASN_12:OD1 O o' coG 0 0 -0.3800 0 0 8 1.0000 12.7200 CG/2.0
-ASN_12:ND2 N n2 amD 0 0 -0.5600 1 1 8 1.0000 9.9200 CG/1.5 HD21 HD22
-ASN_12:HD21 H hn amD 0 0 0.2800 0 0 8 1.0000 0.0000 ND2
-ASN_12:HD22 H hn amD 0 0 0.2800 0 0 8 1.0000 0.0000 ND2
-PHE_13:N N n pepN 0 0 -0.5000 1 1 8 1.0000 3.4300 CA ASN_12:C/1.5 HN
-PHE_13:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
-PHE_13:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 3.4900 C CB N HA
-PHE_13:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
-PHE_13:C C c' pepC 0 0 0.3800 1 1 8 1.0000 3.4000 O/2.0 CA ASN_14:N/1.5
-PHE_13:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 4.0700 C/2.0
-PHE_13:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 5.4800 CG CA HB1 HB2
-PHE_13:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
-PHE_13:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
-PHE_13:CG C cp arG 0 0 0.0000 1 1 8 1.0000 5.5700 CD1/1.5 CD2/1.5 CB
-PHE_13:CD1 C cp arD1 0 0 -0.1000 1 1 8 1.0000 6.9900 CE1/1.5 CG/1.5 HD1
-PHE_13:HD1 H h arD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1
-PHE_13:CD2 C cp arD2 0 0 -0.1000 1 1 8 1.0000 6.5200 CG/1.5 CE2/1.5 HD2
-PHE_13:HD2 H h arD2 0 0 0.1000 0 0 8 1.0000 0.0000 CD2
-PHE_13:CE1 C cp arE1 0 0 -0.1000 1 1 8 1.0000 8.2000 CZ/1.5 CD1/1.5 HE1
-PHE_13:HE1 H h arE1 0 0 0.1000 0 0 8 1.0000 0.0000 CE1
-PHE_13:CE2 C cp arE2 0 0 -0.1000 1 1 8 1.0000 6.3400 CD2/1.5 CZ/1.5 HE2
-PHE_13:HE2 H h arE2 0 0 0.1000 0 0 8 1.0000 0.0000 CE2
-PHE_13:CZ C cp arZ 0 0 -0.1000 1 1 8 1.0000 6.8400 CE2/1.5 CE1/1.5 HZ
-PHE_13:HZ H h arZ 0 0 0.1000 0 0 8 1.0000 0.0000 CZ
-ASN_14:N N n pepN 0 0 -0.5000 1 1 8 1.0000 3.6400 CA PHE_13:C/1.5 HN
-ASN_14:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
-ASN_14:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 4.3100 C CB N HA
-ASN_14:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
-ASN_14:C C c' pepC 0 0 0.3800 1 1 8 1.0000 3.9800 O/2.0 CA VAL_15:N/1.5
-ASN_14:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 6.2200 C/2.0
-ASN_14:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 5.8100 CG CA HB1 HB2
-ASN_14:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
-ASN_14:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
-ASN_14:CG C c' coG 0 0 0.3800 1 1 8 1.0000 6.8200 OD1/2.0 ND2/1.5 CB
-ASN_14:OD1 O o' coG 0 0 -0.3800 0 0 8 1.0000 9.4300 CG/2.0
-ASN_14:ND2 N n2 amD 0 0 -0.5600 1 1 8 1.0000 8.2100 CG/1.5 HD21 HD22
-ASN_14:HD21 H hn amD 0 0 0.2800 0 0 8 1.0000 0.0000 ND2
-ASN_14:HD22 H hn amD 0 0 0.2800 0 0 8 1.0000 0.0000 ND2
-VAL_15:N N n pepN 0 0 -0.5000 1 1 8 1.0000 3.7600 CA ASN_14:C/1.5 HN
-VAL_15:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
-VAL_15:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 3.9800 C CB N HA
-VAL_15:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
-VAL_15:C C c' pepC 0 0 0.3800 1 1 8 1.0000 3.8000 O/2.0 CA CYS_16:N/1.5
-VAL_15:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 4.8500 C/2.0
-VAL_15:CB C c1 meB 0 0 -0.1000 1 0 8 1.0000 4.7100 CG1 CG2 CA HB
-VAL_15:HB H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
-VAL_15:CG1 C c3 meG1 0 0 -0.3000 1 0 8 1.0000 6.6700 CB HG11 HG12 HG13
-VAL_15:HG11 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1
-VAL_15:HG12 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1
-VAL_15:HG13 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1
-VAL_15:CG2 C c3 meG2 0 0 -0.3000 1 0 8 1.0000 6.2600 CB HG21 HG22 HG23
-VAL_15:HG21 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
-VAL_15:HG22 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
-VAL_15:HG23 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
-CYS_16:N N n pepN 0 0 -0.5000 1 1 8 1.0000 3.7900 CA VAL_15:C/1.5 HN
-CYS_16:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
-CYS_16:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 3.5400 C CB N HA
-CYS_16:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
-CYS_16:C C c' pepC 0 0 0.3800 1 1 8 1.0000 3.4800 O/2.0 CA ARG_17:N/1.5
-CYS_16:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 4.6300 C/2.0
-CYS_16:CB C c2 cs 0 0 -0.3000 1 0 8 1.0000 4.5800 SG CA HB1 HB2
-CYS_16:HB1 H h cs 0 0 0.1000 0 0 8 1.0000 0.0000 CB
-CYS_16:HB2 H h cs 0 0 0.1000 0 0 8 1.0000 0.0000 CB
-CYS_16:SG S s1 cs 0 0 0.1000 0 0 8 1.0000 5.6600 CB CYS_26:SG
-ARG_17:N N n pepN 0 0 -0.5000 1 1 8 1.0000 3.9900 CA CYS_16:C/1.5 HN
-ARG_17:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
-ARG_17:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 3.8300 C CB N HA
-ARG_17:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
-ARG_17:C C c' pepC 0 0 0.3800 1 1 8 1.0000 3.7900 O/2.0 CA LEU_18:N/1.5
-ARG_17:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 5.3900 C/2.0
-ARG_17:CB C c2 c3nc 0 0 -0.2000 0 0 8 1.0000 4.1100 CG CA HB1 HB2
-ARG_17:HB1 H h c3nc 0 0 0.1100 0 0 8 1.0000 0.0000 CB
-ARG_17:HB2 H h c3nc 0 0 0.1100 0 0 8 1.0000 0.0000 CB
-ARG_17:CG C c2 c3nc 0 0 -0.2000 0 0 8 1.0000 4.6900 CD CB HG1 HG2
-ARG_17:HG1 H h c3nc 0 0 0.1300 0 0 8 1.0000 0.0000 CG
-ARG_17:HG2 H h c3nc 0 0 0.1300 0 0 8 1.0000 0.0000 CG
-ARG_17:CD C c2 c3nc 0 0 -0.1600 1 0 8 1.0000 5.1000 NE CG HD1 HD2
-ARG_17:HD1 H h c3nc 0 0 0.1300 0 0 8 1.0000 0.0000 CD
-ARG_17:HD2 H h c3nc 0 0 0.1300 0 0 8 1.0000 0.0000 CD
-ARG_17:NE N n c3nc 0 0 -0.5600 0 0 8 1.0000 4.7100 CZ/2.0 CD
-ARG_17:CZ C cr c3nc 0 0 0.3800 0 1 8 1.0000 5.2800 NH1 NH2 NE/2.0
-ARG_17:NH1 N n2 am1 0 0 -0.5600 1 1 8 1.0000 6.6700 CZ HH11 HH12
-ARG_17:HH11 H hn am1 0 0 0.2800 0 0 8 1.0000 0.0000 NH1
-ARG_17:HH12 H hn am1 0 0 0.2800 0 0 8 1.0000 0.0000 NH1
-ARG_17:NH2 N n2 am2 0 0 -0.5600 1 1 8 1.0000 6.4100 CZ HH21 HH22
-ARG_17:HH21 H hn am2 0 0 0.2800 0 0 8 1.0000 0.0000 NH2
-ARG_17:HH22 H hn am2 0 0 0.2800 0 0 8 1.0000 0.0000 NH2
-LEU_18:N N n pepN 0 0 -0.5000 1 1 8 1.0000 4.7000 CA ARG_17:C/1.5 HN
-LEU_18:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
-LEU_18:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 5.4600 C CB N HA
-LEU_18:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
-LEU_18:C C c' pepC 0 0 0.3800 1 1 8 1.0000 5.1300 O/2.0 CA PRO_19:N/1.5
-LEU_18:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 5.5500 C/2.0
-LEU_18:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 6.4700 CG CA HB1 HB2
-LEU_18:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
-LEU_18:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
-LEU_18:CG C c1 meG 0 0 -0.1000 1 0 8 1.0000 7.4300 CD1 CD2 CB HG
-LEU_18:HG H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG
-LEU_18:CD1 C c3 meD1 0 0 -0.3000 1 0 8 1.0000 8.7000 CG HD11 HD12 HD13
-LEU_18:HD11 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1
-LEU_18:HD12 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1
-LEU_18:HD13 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1
-LEU_18:CD2 C c3 meD2 0 0 -0.3000 1 0 8 1.0000 9.3900 CG HD21 HD22 HD23
-LEU_18:HD21 H h meD2 0 0 0.1000 0 0 8 1.0000 0.0000 CD2
-LEU_18:HD22 H h meD2 0 0 0.1000 0 0 8 1.0000 0.0000 CD2
-LEU_18:HD23 H h meD2 0 0 0.1000 0 0 8 1.0000 0.0000 CD2
-PRO_19:N N n pepN 0 0 -0.4200 1 1 8 1.0000 4.2800 CA CD LEU_18:C/1.5
-PRO_19:CA C ca pepN 0 0 0.0600 0 0 8 1.0000 5.3800 C CB N HA
-PRO_19:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
-PRO_19:CD C c2 pepN 0 0 0.0600 0 0 8 1.0000 6.4500 N CG HD1 HD2
-PRO_19:HD1 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CD
-PRO_19:HD2 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CD
-PRO_19:C C c' pepC 0 0 0.3800 1 1 8 1.0000 6.3000 O/2.0 CA GLY_20:N/1.5
-PRO_19:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 9.6200 C/2.0
-PRO_19:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 5.8700 CG CA HB1 HB2
-PRO_19:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
-PRO_19:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
-PRO_19:CG C c2 meG 0 0 -0.2000 1 0 8 1.0000 6.4700 CD CB HG1 HG2
-PRO_19:HG1 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG
-PRO_19:HG2 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG
-GLY_20:N N n pepN 0 0 -0.5000 1 1 8 1.0000 4.9400 CA PRO_19:C/1.5 HN
-GLY_20:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
-GLY_20:CA C cg pepN 0 0 0.0200 0 0 8 1.0000 5.3900 C N HA1 HA2
-GLY_20:HA1 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
-GLY_20:HA2 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
-GLY_20:C C c' pepC 0 0 0.3800 1 1 8 1.0000 5.0300 O/2.0 CA THR_21:N/1.5
-GLY_20:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 7.3400 C/2.0
-THR_21:N N n pepN 0 0 -0.5000 1 1 8 1.0000 4.1000 CA GLY_20:C/1.5 HN
-THR_21:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
-THR_21:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 3.9400 C CB N HA
-THR_21:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
-THR_21:C C c' pepC 0 0 0.3800 1 1 8 1.0000 3.9600 O/2.0 CA PRO_22:N/1.5
-THR_21:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 5.8200 C/2.0
-THR_21:CB C c1 cBoh 0 0 -0.0700 0 0 8 1.0000 4.1300 CG2 OG1 CA HB
-THR_21:HB H h cBoh 0 0 0.1000 0 0 8 1.0000 0.0000 CB
-THR_21:OG1 O oh cBoh 0 0 -0.3800 1 0 8 1.0000 5.4500 CB HG1
-THR_21:HG1 H ho cBoh 0 0 0.3500 0 0 8 1.0000 0.0000 OG1
-THR_21:CG2 C c3 meG 0 0 -0.3000 1 0 8 1.0000 5.4100 CB HG21 HG22 HG23
-THR_21:HG21 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
-THR_21:HG22 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
-THR_21:HG23 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
-PRO_22:N N n pepN 0 0 -0.4200 1 1 8 1.0000 5.0400 CA CD THR_21:C/1.5
-PRO_22:CA C ca pepN 0 0 0.0600 0 0 8 1.0000 4.6900 C CB N HA
-PRO_22:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
-PRO_22:CD C c2 pepN 0 0 0.0600 0 0 8 1.0000 4.9000 N CG HD1 HD2
-PRO_22:HD1 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CD
-PRO_22:HD2 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CD
-PRO_22:C C c' pepC 0 0 0.3800 1 1 8 1.0000 4.1900 O/2.0 CA GLU_23:N/1.5
-PRO_22:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 4.4700 C/2.0
-PRO_22:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 7.1200 CG CA HB1 HB2
-PRO_22:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
-PRO_22:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
-PRO_22:CG C c2 meG 0 0 -0.2000 1 0 8 1.0000 7.0300 CD CB HG1 HG2
-PRO_22:HG1 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG
-PRO_22:HG2 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG
-GLU_23:N N n pepN 0 0 -0.5000 1 1 8 1.0000 5.1600 CA PRO_22:C/1.5 HN
-GLU_23:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
-GLU_23:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 5.3100 C CB N HA
-GLU_23:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
-GLU_23:C C c' pepC 0 0 0.3800 1 1 8 1.0000 4.1100 O/2.0 CA ALA_24:N/1.5
-GLU_23:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 5.1100 C/2.0
-GLU_23:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 6.1600 CG CA HB1 HB2
-GLU_23:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
-GLU_23:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
-GLU_23:CG C c2 meG 0 0 -0.2000 1 0 8 1.0000 7.4800 CD CB HG1 HG2
-GLU_23:HG1 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG
-GLU_23:HG2 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG
-GLU_23:CD C c' cooh 0 0 0.3800 1 1 8 1.0000 9.4000 OE1/2.0 OE2 CG
-GLU_23:OE1 O o' cooh 0 0 -0.3500 0 0 8 1.0000 10.4000 CD/2.0
-GLU_23:OE2 O oh cooh 0 0 -0.3800 0 0 8 1.0000 13.3200 CD HE2
-GLU_23:HE2 H ho cooh 0 0 0.3500 0 0 8 1.0000 0.0000 OE2
-ALA_24:N N n pepN 0 0 -0.5000 1 1 8 1.0000 4.5600 CA GLU_23:C/1.5 HN
-ALA_24:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
-ALA_24:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 4.4900 C CB N HA
-ALA_24:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
-ALA_24:C C c' pepC 0 0 0.3800 1 1 8 1.0000 4.1000 O/2.0 CA ILE_25:N/1.5
-ALA_24:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 5.6400 C/2.0
-ALA_24:CB C c3 meB 0 0 -0.3000 1 0 8 1.0000 5.8000 CA HB1 HB2 HB3
-ALA_24:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
-ALA_24:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
-ALA_24:HB3 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
-ILE_25:N N n pepN 0 0 -0.5000 1 1 8 1.0000 4.3700 CA ALA_24:C/1.5 HN
-ILE_25:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
-ILE_25:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 5.4400 C CB N HA
-ILE_25:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
-ILE_25:C C c' pepC 0 0 0.3800 1 1 8 1.0000 4.3200 O/2.0 CA CYS_26:N/1.5
-ILE_25:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 4.7200 C/2.0
-ILE_25:CB C c1 meB 0 0 -0.1000 1 0 8 1.0000 6.4200 CG2 CG1 CA HB
-ILE_25:HB H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
-ILE_25:CG1 C c2 meG1 0 0 -0.2000 1 0 8 1.0000 7.5000 CD1 CB HG11 HG12
-ILE_25:HG11 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1
-ILE_25:HG12 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1
-ILE_25:CG2 C c3 meG2 0 0 -0.3000 1 0 8 1.0000 7.6500 CB HG21 HG22 HG23
-ILE_25:HG21 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
-ILE_25:HG22 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
-ILE_25:HG23 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
-ILE_25:CD1 C c3 meD1 0 0 -0.3000 1 0 8 1.0000 7.8000 CG1 HD11 HD12 HD13
-ILE_25:HD11 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1
-ILE_25:HD12 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1
-ILE_25:HD13 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1
-CYS_26:N N n pepN 0 0 -0.5000 1 1 8 1.0000 3.9200 CA ILE_25:C/1.5 HN
-CYS_26:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
-CYS_26:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 4.3700 C CB N HA
-CYS_26:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
-CYS_26:C C c' pepC 0 0 0.3800 1 1 8 1.0000 3.9500 O/2.0 CA ALA_27:N/1.5
-CYS_26:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 4.7400 C/2.0
-CYS_26:CB C c2 cs 0 0 -0.3000 1 0 8 1.0000 4.6300 SG CA HB1 HB2
-CYS_26:HB1 H h cs 0 0 0.1000 0 0 8 1.0000 0.0000 CB
-CYS_26:HB2 H h cs 0 0 0.1000 0 0 8 1.0000 0.0000 CB
-CYS_26:SG S s1 cs 0 0 0.1000 0 0 8 1.0000 5.6100 CB CYS_16:SG
-ALA_27:N N n pepN 0 0 -0.5000 1 1 8 1.0000 3.8900 CA CYS_26:C/1.5 HN
-ALA_27:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
-ALA_27:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 4.4300 C CB N HA
-ALA_27:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
-ALA_27:C C c' pepC 0 0 0.3800 1 1 8 1.0000 4.2600 O/2.0 CA THR_28:N/1.5
-ALA_27:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 5.4400 C/2.0
-ALA_27:CB C c3 meB 0 0 -0.3000 1 0 8 1.0000 5.3600 CA HB1 HB2 HB3
-ALA_27:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
-ALA_27:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
-ALA_27:HB3 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
-THR_28:N N n pepN 0 0 -0.5000 1 1 8 1.0000 4.5300 CA ALA_27:C/1.5 HN
-THR_28:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
-THR_28:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 5.0800 C CB N HA
-THR_28:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
-THR_28:C C c' pepC 0 0 0.3800 1 1 8 1.0000 4.6200 O/2.0 CA TYR_29:N/1.5
-THR_28:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 7.8000 C/2.0
-THR_28:CB C c1 cBoh 0 0 -0.0700 0 0 8 1.0000 6.0300 CG2 OG1 CA HB
-THR_28:HB H h cBoh 0 0 0.1000 0 0 8 1.0000 0.0000 CB
-THR_28:OG1 O oh cBoh 0 0 -0.3800 1 0 8 1.0000 7.1900 CB HG1
-THR_28:HG1 H ho cBoh 0 0 0.3500 0 0 8 1.0000 0.0000 OG1
-THR_28:CG2 C c3 meG 0 0 -0.3000 1 0 8 1.0000 7.3400 CB HG21 HG22 HG23
-THR_28:HG21 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
-THR_28:HG22 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
-THR_28:HG23 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
-TYR_29:N N n pepN 0 0 -0.5000 1 1 8 1.0000 5.0100 CA THR_28:C/1.5 HN
-TYR_29:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
-TYR_29:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 6.6000 C CB N HA
-TYR_29:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
-TYR_29:C C c' pepC 0 0 0.3800 1 1 8 1.0000 4.9200 O/2.0 CA THR_30:N/1.5
-TYR_29:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 7.1300 C/2.0
-TYR_29:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 9.6600 CG CA HB1 HB2
-TYR_29:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
-TYR_29:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
-TYR_29:CG C cp arG 0 0 0.0000 1 1 8 1.0000 11.5600 CD1/1.5 CD2/1.5 CB
-TYR_29:CD1 C cp arD1 0 0 -0.1000 1 1 8 1.0000 12.8500 CE1/1.5 CG/1.5 HD1
-TYR_29:HD1 H h arD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1
-TYR_29:CD2 C cp arD2 0 0 -0.1000 1 1 8 1.0000 14.4400 CG/1.5 CE2/1.5 HD2
-TYR_29:HD2 H h arD2 0 0 0.1000 0 0 8 1.0000 0.0000 CD2
-TYR_29:CE1 C cp arE1 0 0 -0.1000 1 1 8 1.0000 16.6100 CZ/1.5 CD1/1.5 HE1
-TYR_29:HE1 H h arE1 0 0 0.1000 0 0 8 1.0000 0.0000 CE1
-TYR_29:CE2 C cp arE2 0 0 -0.1000 1 1 8 1.0000 17.1100 CD2/1.5 CZ/1.5 HE2
-TYR_29:HE2 H h arE2 0 0 0.1000 0 0 8 1.0000 0.0000 CE2
-TYR_29:CZ C cp phol 0 0 0.0300 0 1 8 1.0000 19.9900 OH CE2/1.5 CE1/1.5
-TYR_29:OH O oh phol 0 0 -0.3800 1 0 8 1.0000 28.9800 CZ HH
-TYR_29:HH H ho phol 0 0 0.3500 0 0 8 1.0000 0.0000 OH
-THR_30:N N n pepN 0 0 -0.5000 1 1 8 1.0000 5.3100 CA TYR_29:C/1.5 HN
-THR_30:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
-THR_30:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 5.7000 C CB N HA
-THR_30:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
-THR_30:C C c' pepC 0 0 0.3800 1 1 8 1.0000 6.2800 O/2.0 CA GLY_31:N/1.5
-THR_30:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 8.7700 C/2.0
-THR_30:CB C c1 cBoh 0 0 -0.0700 0 0 8 1.0000 6.5500 CG2 OG1 CA HB
-THR_30:HB H h cBoh 0 0 0.1000 0 0 8 1.0000 0.0000 CB
-THR_30:OG1 O oh cBoh 0 0 -0.3800 1 0 8 1.0000 6.5700 CB HG1
-THR_30:HG1 H ho cBoh 0 0 0.3500 0 0 8 1.0000 0.0000 OG1
-THR_30:CG2 C c3 meG 0 0 -0.3000 1 0 8 1.0000 7.2900 CB HG21 HG22 HG23
-THR_30:HG21 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
-THR_30:HG22 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
-THR_30:HG23 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
-GLY_31:N N n pepN 0 0 -0.5000 1 1 8 1.0000 4.9900 CA THR_30:C/1.5 HN
-GLY_31:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
-GLY_31:CA C cg pepN 0 0 0.0200 0 0 8 1.0000 5.5000 C N HA1 HA2
-GLY_31:HA1 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
-GLY_31:HA2 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
-GLY_31:C C c' pepC 0 0 0.3800 1 1 8 1.0000 4.1900 O/2.0 CA CYS_32:N/1.5
-GLY_31:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 6.1200 C/2.0
-CYS_32:N N n pepN 0 0 -0.5000 1 1 8 1.0000 4.3000 CA GLY_31:C/1.5 HN
-CYS_32:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
-CYS_32:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 4.8900 C CB N HA
-CYS_32:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
-CYS_32:C C c' pepC 0 0 0.3800 1 1 8 1.0000 5.5000 O/2.0 CA ILE_33:N/1.5
-CYS_32:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 5.8200 C/2.0
-CYS_32:CB C c2 cs 0 0 -0.3000 1 0 8 1.0000 4.6600 SG CA HB1 HB2
-CYS_32:HB1 H h cs 0 0 0.1000 0 0 8 1.0000 0.0000 CB
-CYS_32:HB2 H h cs 0 0 0.1000 0 0 8 1.0000 0.0000 CB
-CYS_32:SG S s1 cs 0 0 0.1000 0 0 8 1.0000 5.3300 CB CYS_4:SG
-ILE_33:N N n pepN 0 0 -0.5000 1 1 8 1.0000 6.0200 CA CYS_32:C/1.5 HN
-ILE_33:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
-ILE_33:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 5.2400 C CB N HA
-ILE_33:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
-ILE_33:C C c' pepC 0 0 0.3800 1 1 8 1.0000 5.1600 O/2.0 CA ILE_34:N/1.5
-ILE_33:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 7.1900 C/2.0
-ILE_33:CB C c1 meB 0 0 -0.1000 1 0 8 1.0000 5.4900 CG2 CG1 CA HB
-ILE_33:HB H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
-ILE_33:CG1 C c2 meG1 0 0 -0.2000 1 0 8 1.0000 6.8500 CD1 CB HG11 HG12
-ILE_33:HG11 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1
-ILE_33:HG12 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1
-ILE_33:CG2 C c3 meG2 0 0 -0.3000 1 0 8 1.0000 6.4500 CB HG21 HG22 HG23
-ILE_33:HG21 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
-ILE_33:HG22 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
-ILE_33:HG23 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
-ILE_33:CD1 C c3 meD1 0 0 -0.3000 1 0 8 1.0000 8.9400 CG1 HD11 HD12 HD13
-ILE_33:HD11 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1
-ILE_33:HD12 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1
-ILE_33:HD13 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1
-ILE_34:N N n pepN 0 0 -0.5000 1 1 8 1.0000 5.5200 CA ILE_33:C/1.5 HN
-ILE_34:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
-ILE_34:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 6.8200 C CB N HA
-ILE_34:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
-ILE_34:C C c' pepC 0 0 0.3800 1 1 8 1.0000 6.9200 O/2.0 CA ILE_35:N/1.5
-ILE_34:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 9.2200 C/2.0
-ILE_34:CB C c1 meB 0 0 -0.1000 1 0 8 1.0000 8.1100 CG2 CG1 CA HB
-ILE_34:HB H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
-ILE_34:CG1 C c2 meG1 0 0 -0.2000 1 0 8 1.0000 9.5900 CD1 CB HG11 HG12
-ILE_34:HG11 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1
-ILE_34:HG12 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1
-ILE_34:CG2 C c3 meG2 0 0 -0.3000 1 0 8 1.0000 9.7300 CB HG21 HG22 HG23
-ILE_34:HG21 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
-ILE_34:HG22 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
-ILE_34:HG23 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
-ILE_34:CD1 C c3 meD1 0 0 -0.3000 1 0 8 1.0000 13.4100 CG1 HD11 HD12 HD13
-ILE_34:HD11 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1
-ILE_34:HD12 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1
-ILE_34:HD13 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1
-ILE_35:N N n pepN 0 0 -0.5000 1 1 8 1.0000 7.0600 CA ILE_34:C/1.5 HN
-ILE_35:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
-ILE_35:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 7.5200 C CB N HA
-ILE_35:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
-ILE_35:C C c' pepC 0 0 0.3800 1 1 8 1.0000 6.6300 O/2.0 CA PRO_36:N/1.5
-ILE_35:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 7.9000 C/2.0
-ILE_35:CB C c1 meB 0 0 -0.1000 1 0 8 1.0000 8.0700 CG2 CG1 CA HB
-ILE_35:HB H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
-ILE_35:CG1 C c2 meG1 0 0 -0.2000 1 0 8 1.0000 9.4100 CD1 CB HG11 HG12
-ILE_35:HG11 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1
-ILE_35:HG12 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1
-ILE_35:CG2 C c3 meG2 0 0 -0.3000 1 0 8 1.0000 9.4600 CB HG21 HG22 HG23
-ILE_35:HG21 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
-ILE_35:HG22 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
-ILE_35:HG23 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
-ILE_35:CD1 C c3 meD1 0 0 -0.3000 1 0 8 1.0000 9.8500 CG1 HD11 HD12 HD13
-ILE_35:HD11 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1
-ILE_35:HD12 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1
-ILE_35:HD13 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1
-PRO_36:N N n pepN 0 0 -0.4200 1 1 8 1.0000 8.0700 CA CD ILE_35:C/1.5
-PRO_36:CA C ca pepN 0 0 0.0600 0 0 8 1.0000 8.7800 C CB N HA
-PRO_36:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
-PRO_36:CD C c2 pepN 0 0 0.0600 0 0 8 1.0000 9.5300 N CG HD1 HD2
-PRO_36:HD1 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CD
-PRO_36:HD2 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CD
-PRO_36:C C c' pepC 0 0 0.3800 1 1 8 1.0000 8.3100 O/2.0 CA GLY_37:N/1.5
-PRO_36:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 9.0900 C/2.0
-PRO_36:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 9.6700 CG CA HB1 HB2
-PRO_36:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
-PRO_36:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
-PRO_36:CG C c2 meG 0 0 -0.2000 1 0 8 1.0000 10.1500 CD CB HG1 HG2
-PRO_36:HG1 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG
-PRO_36:HG2 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG
-GLY_37:N N n pepN 0 0 -0.5000 1 1 8 1.0000 8.4800 CA PRO_36:C/1.5 HN
-GLY_37:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
-GLY_37:CA C cg pepN 0 0 0.0200 0 0 8 1.0000 9.2000 C N HA1 HA2
-GLY_37:HA1 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
-GLY_37:HA2 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
-GLY_37:C C c' pepC 0 0 0.3800 1 1 8 1.0000 10.4100 O/2.0 CA ALA_38:N/1.5
-GLY_37:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 12.0600 C/2.0
-ALA_38:N N n pepN 0 0 -0.5000 1 1 8 1.0000 9.2400 CA GLY_37:C/1.5 HN
-ALA_38:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
-ALA_38:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 9.2400 C CB N HA
-ALA_38:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
-ALA_38:C C c' pepC 0 0 0.3800 1 1 8 1.0000 9.6000 O/2.0 CA THR_39:N/1.5
-ALA_38:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 13.6500 C/2.0
-ALA_38:CB C c3 meB 0 0 -0.3000 1 0 8 1.0000 10.4300 CA HB1 HB2 HB3
-ALA_38:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
-ALA_38:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
-ALA_38:HB3 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
-THR_39:N N n pepN 0 0 -0.5000 1 1 8 1.0000 8.7000 CA ALA_38:C/1.5 HN
-THR_39:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
-THR_39:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 9.4600 C CB N HA
-THR_39:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
-THR_39:C C c' pepC 0 0 0.3800 1 1 8 1.0000 8.3200 O/2.0 CA CYS_40:N/1.5
-THR_39:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 9.8900 C/2.0
-THR_39:CB C c1 cBoh 0 0 -0.0700 0 0 8 1.0000 10.7200 CG2 OG1 CA HB
-THR_39:HB H h cBoh 0 0 0.1000 0 0 8 1.0000 0.0000 CB
-THR_39:OG1 O oh cBoh 0 0 -0.3800 1 0 8 1.0000 11.6600 CB HG1
-THR_39:HG1 H ho cBoh 0 0 0.3500 0 0 8 1.0000 0.0000 OG1
-THR_39:CG2 C c3 meG 0 0 -0.3000 1 0 8 1.0000 11.8100 CB HG21 HG22 HG23
-THR_39:HG21 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
-THR_39:HG22 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
-THR_39:HG23 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
-CYS_40:N N n pepN 0 0 -0.5000 1 1 8 1.0000 7.6400 CA THR_39:C/1.5 HN
-CYS_40:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
-CYS_40:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 8.0500 C CB N HA
-CYS_40:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
-CYS_40:C C c' pepC 0 0 0.3800 1 1 8 1.0000 7.6300 O/2.0 CA PRO_41:N/1.5
-CYS_40:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 9.6400 C/2.0
-CYS_40:CB C c2 cs 0 0 -0.3000 1 0 8 1.0000 7.8000 SG CA HB1 HB2
-CYS_40:HB1 H h cs 0 0 0.1000 0 0 8 1.0000 0.0000 CB
-CYS_40:HB2 H h cs 0 0 0.1000 0 0 8 1.0000 0.0000 CB
-CYS_40:SG S s1 cs 0 0 0.1000 0 0 8 1.0000 7.3000 CB CYS_3:SG
-PRO_41:N N n pepN 0 0 -0.4200 1 1 8 1.0000 8.0000 CA CD CYS_40:C/1.5
-PRO_41:CA C ca pepN 0 0 0.0600 0 0 8 1.0000 8.9600 C CB N HA
-PRO_41:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
-PRO_41:CD C c2 pepN 0 0 0.0600 0 0 8 1.0000 10.4900 N CG HD1 HD2
-PRO_41:HD1 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CD
-PRO_41:HD2 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CD
-PRO_41:C C c' pepC 0 0 0.3800 1 1 8 1.0000 9.0600 O/2.0 CA GLY_42:N/1.5
-PRO_41:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 8.8200 C/2.0
-PRO_41:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 10.3900 CG CA HB1 HB2
-PRO_41:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
-PRO_41:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
-PRO_41:CG C c2 meG 0 0 -0.2000 1 0 8 1.0000 10.9900 CD CB HG1 HG2
-PRO_41:HG1 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG
-PRO_41:HG2 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG
-GLY_42:N N n pepN 0 0 -0.5000 1 1 8 1.0000 7.5500 CA PRO_41:C/1.5 HN
-GLY_42:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
-GLY_42:CA C cg pepN 0 0 0.0200 0 0 8 1.0000 8.0000 C N HA1 HA2
-GLY_42:HA1 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
-GLY_42:HA2 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
-GLY_42:C C c' pepC 0 0 0.3800 1 1 8 1.0000 7.2200 O/2.0 CA ASP_43:N/1.5
-GLY_42:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 8.4100 C/2.0
-ASP_43:N N n pepN 0 0 -0.5000 1 1 8 1.0000 5.5400 CA GLY_42:C/1.5 HN
-ASP_43:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
-ASP_43:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 5.8500 C CB N HA
-ASP_43:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
-ASP_43:C C c' pepC 0 0 0.3800 1 1 8 1.0000 5.8700 O/2.0 CA TYR_44:N/1.5
-ASP_43:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 7.2900 C/2.0
-ASP_43:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 6.7200 CG CA HB1 HB2
-ASP_43:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
-ASP_43:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
-ASP_43:CG C c' cooh 0 0 0.3800 1 1 8 1.0000 8.5900 OD1/2.0 OD2 CB
-ASP_43:OD1 O o' cooh 0 0 -0.3500 0 0 8 1.0000 9.5900 CG/2.0
-ASP_43:OD2 O oh cooh 0 0 -0.3800 0 0 8 1.0000 11.4500 CG HD2
-ASP_43:HD2 H ho cooh 0 0 0.3500 0 0 8 1.0000 0.0000 OD2
-TYR_44:N N n pepN 0 0 -0.5000 1 1 8 1.0000 5.2200 CA ASP_43:C/1.5 HN
-TYR_44:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
-TYR_44:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 5.5600 C CB N HA
-TYR_44:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
-TYR_44:C C c' pepC 0 0 0.3800 1 1 8 1.0000 4.6100 O/2.0 CA ALA_45:N/1.5
-TYR_44:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 6.0400 C/2.0
-TYR_44:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 5.4100 CG CA HB1 HB2
-TYR_44:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
-TYR_44:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
-TYR_44:CG C cp arG 0 0 0.0000 1 1 8 1.0000 5.3400 CD1/1.5 CD2/1.5 CB
-TYR_44:CD1 C cp arD1 0 0 -0.1000 1 1 8 1.0000 6.5900 CE1/1.5 CG/1.5 HD1
-TYR_44:HD1 H h arD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1
-TYR_44:CD2 C cp arD2 0 0 -0.1000 1 1 8 1.0000 5.9400 CG/1.5 CE2/1.5 HD2
-TYR_44:HD2 H h arD2 0 0 0.1000 0 0 8 1.0000 0.0000 CD2
-TYR_44:CE1 C cp arE1 0 0 -0.1000 1 1 8 1.0000 5.9700 CZ/1.5 CD1/1.5 HE1
-TYR_44:HE1 H h arE1 0 0 0.1000 0 0 8 1.0000 0.0000 CE1
-TYR_44:CE2 C cp arE2 0 0 -0.1000 1 1 8 1.0000 5.1700 CD2/1.5 CZ/1.5 HE2
-TYR_44:HE2 H h arE2 0 0 0.1000 0 0 8 1.0000 0.0000 CE2
-TYR_44:CZ C cp phol 0 0 0.0300 0 1 8 1.0000 5.9600 OH CE2/1.5 CE1/1.5
-TYR_44:OH O oh phol 0 0 -0.3800 1 0 8 1.0000 8.6000 CZ HH
-TYR_44:HH H ho phol 0 0 0.3500 0 0 8 1.0000 0.0000 OH
-ALA_45:N N n pepN 0 0 -0.5000 1 1 8 1.0000 4.7600 CA TYR_44:C/1.5 HN
-ALA_45:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
-ALA_45:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 5.8900 C CB N HA
-ALA_45:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
-ALA_45:C C c' pepC 0 0 0.3800 1 1 8 1.0000 6.6700 O/2.0 CA ASNC_46:N/1.5
-ALA_45:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 7.5600 C/2.0
-ALA_45:CB C c3 meB 0 0 -0.3000 1 0 8 1.0000 6.8200 CA HB1 HB2 HB3
-ALA_45:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
-ALA_45:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
-ALA_45:HB3 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
-ASNC_46:N N n pepN 0 0 -0.5000 1 1 8 1.0000 5.8000 CA ALA_45:C/1.5 HN
-ASNC_46:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
-ASNC_46:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 6.1500 C CB N HA
-ASNC_46:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
-ASNC_46:C C c- pep- 0 0 0.1400 1 1 8 1.0000 6.6100 O/1.5 OXT/1.5 CA
-ASNC_46:O O o- pep- 0 0 -0.5700 0 0 8 1.0000 7.1800 C/1.5
-ASNC_46:OXT O o- pep- 0 0 -0.5700 0 0 8 1.0000 7.8600 C/1.5
-ASNC_46:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 7.2700 CG CA HB1 HB2
-ASNC_46:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
-ASNC_46:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
-ASNC_46:CG C c' coG 0 0 0.3800 1 1 8 1.0000 7.9800 OD1/2.0 ND2/1.5 CB
-ASNC_46:OD1 O o' coG 0 0 -0.3800 0 0 8 1.0000 11.0000 CG/2.0
-ASNC_46:ND2 N n2 amD 0 0 -0.5600 1 1 8 1.0000 10.3200 CG/1.5 HD21 HD22
-ASNC_46:HD21 H hn amD 0 0 0.2800 0 0 8 1.0000 0.0000 ND2
-ASNC_46:HD22 H hn amD 0 0 0.2800 0 0 8 1.0000 0.0000 ND2
-
-
-#atomset
-
-
-@quartet torsion *:*_*:chi1
-N CA CB OG1
-
-@quartet torsion *:*_*:chi2
-CA CB OG1 HG1
-
-@quartet torsion *:*_*:ch2'
-CA CB CG2 HG21
-
-@quartet torsion *:*_*:psi
-N CA C *:N
-
-@quartet torsion *:*_*:omeg
-CA C *:N *:CA
-
-@quartet torsion *:*_*:phi
-*:C N CA C
-
-@quartet torsion *:CYS_*:chi1
-N CA CB SG
-
-@quartet torsion *:*_*:chi1
-N CA CB CG
-
-@quartet torsion *:SER_*:chi1
-N CA CB OG
-
-@quartet torsion *:SER_*:chi2
-CA CB OG HG
-
-@quartet torsion *:*_*:chi1
-N CA CB CG1
-
-@quartet torsion *:ILE_*:chi2
-CA CB CG1 CD1
-
-@quartet torsion *:ILE_*:chi3
-CB CG1 CD1 HD11
-
-@quartet torsion *:VAL_*:chi2
-CA CB CG1 HG11
-
-@quartet torsion *:ALA_*:chi1
-N CA CB HB1
-
-@quartet torsion *:*_*:chi2
-CA CB CG CD
-
-@quartet torsion *:ARG_*:chi3
-CB CG CD NE
-
-@quartet torsion *:ARG_*:chi4
-CG CD NE CZ
-
-@quartet torsion *:ARG_*:chi5
-CD NE CZ NH1
-
-@quartet torsion *:*_*:chi2
-CA CB CG ND2
-
-@quartet torsion *:*_*:chi3
-CB CG ND2 HD21
-
-@quartet torsion *:*_*:chi2
-CA CB CG CD1
-
-@quartet torsion *:LEU_18:chi3
-CB CG CD1 HD11
-
-@quartet torsion *:LEU_18:ch2'
-CA CB CG CD2
-
-@quartet torsion *:LEU_18:ch3'
-CB CG CD2 HD21
-
-@quartet torsion *:GLU_23:chi3
-CB CG CD OE2
-
-@quartet torsion *:GLU_23:chi4
-CG CD OE2 HE2
-
-@quartet torsion *:TYR_*:chi3
-CE1 CZ OH HH
-
-@quartet torsion *:ASP_43:chi2
-CA CB CG OD2
-
-@quartet torsion *:ASP_43:chi3
-CB CG OD2 HD2
-
-
-@list subset CRN$TURNT1
-CRAMBIN:PRO_41:N CA HA CD HD1 HD2 C O CB HB1 HB2 CG HG1 HG2
-GLY_42:N HN CA HA1 HA2 C O
-ASP_43:N HN CA HA C O CB HB1 HB2 CG OD1 OD2 HD2
-TYR_44:N HN CA HA C O CB HB1 HB2 CG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CZ OH HH
-
-@list subset CRN$TURN
-CRAMBIN:PRO_41:N CA HA CD HD1 HD2 C O CB HB1 HB2 CG HG1 HG2
-GLY_42:N HN CA HA1 HA2 C O
-ASP_43:N HN CA HA C O CB HB1 HB2 CG OD1 OD2 HD2
-TYR_44:N HN CA HA C O CB HB1 HB2 CG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CZ OH HH
-
-@list subset CRN$SHEETS1
-CRAMBIN:THRN_1:N HN3 HN1 HN2 CA HA C O CB HB OG1 HG1 CG2 HG21 HG22 HG23
-THR_2:N HN CA HA C O CB HB OG1 HG1 CG2 HG21 HG22 HG23
-CYS_3:N HN CA HA C O CB HB1 HB2 SG
-CYS_4:N HN CA HA C O CB HB1 HB2 SG
-CYS_32:N HN CA HA C O CB HB1 HB2 SG
-ILE_33:N HN CA HA C O CB HB CG1 HG11 HG12 CG2 HG21 HG22 HG23 CD1 HD11 HD12 HD13
-ILE_34:N HN CA HA C O CB HB CG1 HG11 HG12 CG2 HG21 HG22 HG23 CD1 HD11 HD12 HD13
-ILE_35:N HN CA HA C O CB HB CG1 HG11 HG12 CG2 HG21 HG22 HG23 CD1 HD11 HD12 HD13
-
-@list subset CRN$SHEET
-CRAMBIN:THRN_1:N HN3 HN1 HN2 CA HA C O CB HB OG1 HG1 CG2 HG21 HG22 HG23
-THR_2:N HN CA HA C O CB HB OG1 HG1 CG2 HG21 HG22 HG23
-CYS_3:N HN CA HA C O CB HB1 HB2 SG
-CYS_4:N HN CA HA C O CB HB1 HB2 SG
-CYS_32:N HN CA HA C O CB HB1 HB2 SG
-ILE_33:N HN CA HA C O CB HB CG1 HG11 HG12 CG2 HG21 HG22 HG23 CD1 HD11 HD12 HD13
-ILE_34:N HN CA HA C O CB HB CG1 HG11 HG12 CG2 HG21 HG22 HG23 CD1 HD11 HD12 HD13
-ILE_35:N HN CA HA C O CB HB CG1 HG11 HG12 CG2 HG21 HG22 HG23 CD1 HD11 HD12 HD13
-
-@list subset CRN$HELIXH2
-CRAMBIN:GLU_23:N HN CA HA C O CB HB1 HB2 CG HG1 HG2 CD OE1 OE2 HE2
-ALA_24:N HN CA HA C O CB HB1 HB2 HB3
-ILE_25:N HN CA HA C O CB HB CG1 HG11 HG12 CG2 HG21 HG22 HG23 CD1 HD11 HD12 HD13
-CYS_26:N HN CA HA C O CB HB1 HB2 SG
-ALA_27:N HN CA HA C O CB HB1 HB2 HB3
-THR_28:N HN CA HA C O CB HB OG1 HG1 CG2 HG21 HG22 HG23
-TYR_29:N HN CA HA C O CB HB1 HB2 CG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CZ OH HH
-THR_30:N HN CA HA C O CB HB OG1 HG1 CG2 HG21 HG22 HG23
-
-@list subset CRN$HELIXH1
-CRAMBIN:ILE_7:N HN CA HA C O CB HB CG1 HG11 HG12 CG2 HG21 HG22 HG23 CD1 HD11 HD12 HD13
-VAL_8:N HN CA HA C O CB HB CG1 HG11 HG12 HG13 CG2 HG21 HG22 HG23
-ALA_9:N HN CA HA C O CB HB1 HB2 HB3
-ARG_10:N HN CA HA C O CB HB1 HB2 CG HG1 HG2 CD HD1 HD2 NE CZ NH1 HH11 HH12 NH2 HH21 HH22
-SER_11:N HN CA HA C O CB HB1 HB2 OG HG
-ASN_12:N HN CA HA C O CB HB1 HB2 CG OD1 ND2 HD21 HD22
-PHE_13:N HN CA HA C O CB HB1 HB2 CG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CZ HZ
-ASN_14:N HN CA HA C O CB HB1 HB2 CG OD1 ND2 HD21 HD22
-VAL_15:N HN CA HA C O CB HB CG1 HG11 HG12 HG13 CG2 HG21 HG22 HG23
-CYS_16:N HN CA HA C O CB HB1 HB2 SG
-ARG_17:N HN CA HA C O CB HB1 HB2 CG HG1 HG2 CD HD1 HD2 NE CZ NH1 HH11 HH12 NH2 HH21 HH22
-LEU_18:N HN CA HA C O CB HB1 HB2 CG HG CD1 HD11 HD12 HD13 CD2 HD21 HD22 HD23
-PRO_19:N CA HA CD HD1 HD2 C O CB HB1 HB2 CG HG1 HG2
-
-@list subset CRN$HELIX
-CRAMBIN:ILE_7:N HN CA HA C O CB HB CG1 HG11 HG12 CG2 HG21 HG22 HG23 CD1 HD11 HD12 HD13
-VAL_8:N HN CA HA C O CB HB CG1 HG11 HG12 HG13 CG2 HG21 HG22 HG23
-ALA_9:N HN CA HA C O CB HB1 HB2 HB3
-ARG_10:N HN CA HA C O CB HB1 HB2 CG HG1 HG2 CD HD1 HD2 NE CZ NH1 HH11 HH12 NH2 HH21 HH22
-SER_11:N HN CA HA C O CB HB1 HB2 OG HG
-ASN_12:N HN CA HA C O CB HB1 HB2 CG OD1 ND2 HD21 HD22
-PHE_13:N HN CA HA C O CB HB1 HB2 CG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CZ HZ
-ASN_14:N HN CA HA C O CB HB1 HB2 CG OD1 ND2 HD21 HD22
-VAL_15:N HN CA HA C O CB HB CG1 HG11 HG12 HG13 CG2 HG21 HG22 HG23
-CYS_16:N HN CA HA C O CB HB1 HB2 SG
-ARG_17:N HN CA HA C O CB HB1 HB2 CG HG1 HG2 CD HD1 HD2 NE CZ NH1 HH11 HH12 NH2 HH21 HH22
-LEU_18:N HN CA HA C O CB HB1 HB2 CG HG CD1 HD11 HD12 HD13 CD2 HD21 HD22 HD23
-PRO_19:N CA HA CD HD1 HD2 C O CB HB1 HB2 CG HG1 HG2
-GLU_23:N HN CA HA C O CB HB1 HB2 CG HG1 HG2 CD OE1 OE2 HE2
-ALA_24:N HN CA HA C O CB HB1 HB2 HB3
-ILE_25:N HN CA HA C O CB HB CG1 HG11 HG12 CG2 HG21 HG22 HG23 CD1 HD11 HD12 HD13
-CYS_26:N HN CA HA C O CB HB1 HB2 SG
-ALA_27:N HN CA HA C O CB HB1 HB2 HB3
-THR_28:N HN CA HA C O CB HB OG1 HG1 CG2 HG21 HG22 HG23
-TYR_29:N HN CA HA C O CB HB1 HB2 CG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CZ OH HH
-THR_30:N HN CA HA C O CB HB OG1 HG1 CG2 HG21 HG22 HG23
-#end
-
diff --git a/tools/msi2lmp/test/data-compare.pl b/tools/msi2lmp/test/data-compare.pl
deleted file mode 100755
index 28d64b28f7df6c6de3e10e42c1ee9e77600158e3..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/data-compare.pl
+++ /dev/null
@@ -1,942 +0,0 @@
-#!/usr/bin/perl -w
-# Tool to validate and compare two LAMMPS data files
-# with "inexact" floating point comparisons
-# July 2013 by Axel Kohlmeyer <akohlmey@gmail.com>
-
-use strict;
-use warnings;
-
-my $version = 'v0.2';
-
-# delta for floating point comparisons.
-my $small = 1.0e-4;
-# two hashes for storing system information
-my %data1;
-my %data2;
-
-# simple checks after reading a section header
-sub section_check {
- my ($fh,$data,$section) = @_;
- $_ = <$fh>;
- # skip empty and whitespace-only lines
- die "Line following '$section' is not empty" unless (/^\s*$/);
- die "Incomplete or incorrect header" unless ($data->{natoms} > 0);
- die "Incomplete or incorrect header" unless ($data->{natomtypes} > 0);
-}
-
-sub get_next {
- my ($fh) = @_;
-
- while (<$fh>) {
- chomp;
- # trim off comments
- $_ =~ s/#.*$//;
- # skip empty and whitespace-only lines
- next if (/^\s*$/);
- last;
- }
- return $_;
-}
-
-# fill hash with default data.
-sub data_defaults {
- my ($data) = @_;
-
- $data->{natoms} = 0;
- $data->{nbonds} = 0;
- $data->{nangles} = 0;
- $data->{ndihedrals} = 0;
- $data->{nimpropers} = 0;
-
- $data->{natomtypes} = 0;
- $data->{nbondtypes} = 0;
- $data->{nangletypes} = 0;
- $data->{ndihedraltypes} = 0;
- $data->{nimpropertypes} = 0;
-
- $data->{xlo} = 0.5;
- $data->{xhi} = -0.5;
- $data->{ylo} = 0.5;
- $data->{yhi} = -0.5;
- $data->{zlo} = 0.5;
- $data->{zhi} = -0.5;
- $data->{xy} = 0.0;
- $data->{xz} = 0.0;
- $data->{yz} = 0.0;
- $data->{triclinic} = 0;
-}
-
-# read/parse lammps data file
-sub read_data {
- my ($fh,$data) = @_;
- my $section;
-
- # read header. first line is already chopped off
- while (get_next($fh)) {
-
- if (/^\s*([0-9]+)\s+atoms\s*$/) { $data->{natoms} = $1; next; }
- if (/^\s*([0-9]+)\s+bonds\s*$/) { $data->{nbonds} = $1; next; }
- if (/^\s*([0-9]+)\s+angles\s*$/) { $data->{nangles} = $1; next; }
- if (/^\s*([0-9]+)\s+dihedrals\s*$/) { $data->{ndihedrals} = $1; next; }
- if (/^\s*([0-9]+)\s+impropers\s*$/) { $data->{nimpropers} = $1; next; }
-
- if (/^\s*([0-9]+)\s+atom types\s*$/) { $data->{natomtypes} = $1; next; }
- if (/^\s*([0-9]+)\s+bond types\s*$/) { $data->{nbondtypes} = $1; next; }
- if (/^\s*([0-9]+)\s+angle types\s*$/) { $data->{nangletypes} = $1; next; }
- if (/^\s*([0-9]+)\s+dihedral types\s*$/)
- { $data->{ndihedraltypes} = $1; next; }
- if (/^\s*([0-9]+)\s+improper types\s*$/)
- { $data->{nimpropertypes} =$1 ; next; }
-
- if (/^\s*([-+.eE0-9]+)\s+([-+.eE0-9]+)\s+xlo xhi\s*$/) {
- $data->{xlo}=$1;
- $data->{xhi}=$2;
- next;
- }
- if (/^\s*([-+.eE0-9]+)\s+([-+.eE0-9]+)\s+ylo yhi\s*$/) {
- $data->{ylo}=$1;
- $data->{yhi}=$2;
- next;
- }
- if (/^\s*([-+.eE0-9]+)\s+([-+.eE0-9]+)\s+zlo zhi\s*$/) {
- $data->{zlo}=$1;
- $data->{zhi}=$2;
- next;
- }
- if (/^\s*([-+.eE0-9]+)\s+([-+.eE0-9]+)\s+([-+.eE0-9]+)\s+xy xz yz\s*$/) {
- $data->{xy}=$1;
- $data->{xz}=$2;
- $data->{yz}=$3;
- $data->{triclinic} = 1;
- next;
- }
-
- # if we reach this point, the header has ended;
- last;
- }
-
- $a = $data->{natoms};
- $b = $data->{natomtypes};
- die "Invalid number of atoms: $a" unless ($a > 0);
- die "Invalid number of atom types: $b" unless ($b > 0);
-
- my ($i,$j,$k);
- while (1) {
- if (/^\s*(\S+|\S+ Coeffs)\s*$/) {
- if ($1 eq "Masses") {
- $data->{mass} = [];
- $i = 0;
- section_check($fh,$data,"Masses");
-
- while (get_next($fh)) {
-
- if (/^\s*([0-9]+)\s+([-+.eE0-9]+)\s*$/) {
- $j = $1 - 1;
- die "Atom type $1 is out of range"
- if (($1 < 1) || ($1 > $data->{natomtypes}));
- ++$i;
- $data->{mass}[$j] = $2;
- next;
- }
-
- die "Too many entries in Masses section"
- if ($i > $data->{natomtypes});
- die "Too few entries in Masses section"
- if ($i < $data->{natomtypes});
- die "Multiple mass assignments to the same atom type"
- if (scalar @{$data->{mass}} != $data->{natomtypes});
-
- last;
- }
- } elsif ($1 eq "Pair Coeffs") {
- $data->{paircoeff} = [];
- $i = 0;
- section_check($fh,$data,"Pair Coeffs");
-
- while (get_next($fh)) {
-
- if (/^\s*([0-9]+)\s+([-+.eE0-9 ]+)\s*$/) {
- $j = $1 - 1;
- die "Atom type $1 is out of range"
- if (($1 < 1) || ($1 > $data->{natomtypes}));
- ++$i;
- $data->{paircoeff}[$j] = $2;
- next;
- }
-
- die "Too many entries in Pair Coeffs section"
- if ($i > $data->{natomtypes});
- die "Too few entries in Pair Coeffs section"
- if ($i < $data->{natomtypes});
- die "Multiple pair coefficient assignments to the same atom type"
- if (scalar @{$data->{paircoeff}} != $data->{natomtypes});
-
- last;
- }
- } elsif ($1 eq "Bond Coeffs") {
- $data->{bondcoeff} = [];
- $i = 0;
- section_check($fh,$data,"Bond Coeffs");
-
- while (get_next($fh)) {
-
- if (/^\s*([0-9]+)\s+([-+.eE0-9 ]+)\s*$/) {
- $j = $1 - 1;
- die "Bond type $1 is out of range"
- if (($1 < 1) || ($1 > $data->{nbondtypes}));
- ++$i;
- $data->{bondcoeff}[$j] = $2;
- next;
- }
-
- die "Too many entries in Bond Coeffs section"
- if ($i > $data->{nbondtypes});
- die "Too few entries in Bond Coeffs section"
- if ($i < $data->{nbondtypes});
- die "Multiple bond coefficient assignments to the same bond type"
- if (scalar @{$data->{bondcoeff}} != $data->{nbondtypes});
-
- last;
- }
- } elsif ($1 eq "Angle Coeffs") {
- $data->{anglecoeff} = [];
- $i = 0;
- section_check($fh,$data,"Angle Coeffs");
-
- while (get_next($fh)) {
-
- if (/^\s*([0-9]+)\s+([-+.eE0-9 ]+)\s*$/) {
- $j = $1 - 1;
- die "Angle type $1 is out of range"
- if (($1 < 1) || ($1 > $data->{nangletypes}));
- ++$i;
- $data->{anglecoeff}[$j] = $2;
- next;
- }
-
- die "Too many entries in Angle Coeffs section"
- if ($i > $data->{nangletypes});
- die "Too few entries in Angle Coeffs section"
- if ($i < $data->{nangletypes});
- die "Multiple angle coefficient assignments to the same angle type"
- if (scalar @{$data->{anglecoeff}} != $data->{nangletypes});
-
- last;
- }
- } elsif ($1 eq "BondBond Coeffs") {
- $data->{bondbondcoeff} = [];
- $i = 0;
- section_check($fh,$data,"BondBond Coeffs");
-
- while (get_next($fh)) {
-
- if (/^\s*([0-9]+)\s+([-+.eE0-9 ]+)\s*$/) {
- $j = $1 - 1;
- die "Angle type $1 is out of range"
- if (($1 < 1) || ($1 > $data->{nangletypes}));
- ++$i;
- $data->{bondbondcoeff}[$j] = $2;
- next;
- }
-
- die "Too many entries in BondBond Coeffs section"
- if ($i > $data->{nangletypes});
- die "Too few entries in BondBond Coeffs section"
- if ($i < $data->{nangletypes});
- die "Multiple angle coefficient assignments to the same angle type"
- if (scalar @{$data->{bondbondcoeff}} != $data->{nangletypes});
-
- last;
- }
- } elsif ($1 eq "BondAngle Coeffs") {
- $data->{bondanglecoeff} = [];
- $i = 0;
- section_check($fh,$data,"BondAngle Coeffs");
-
- while (get_next($fh)) {
-
- if (/^\s*([0-9]+)\s+([-+.eE0-9 ]+)\s*$/) {
- $j = $1 - 1;
- die "Angle type $1 is out of range"
- if (($1 < 1) || ($1 > $data->{nangletypes}));
- ++$i;
- $data->{bondanglecoeff}[$j] = $2;
- next;
- }
-
- die "Too many entries in BondAngle Coeffs section"
- if ($i > $data->{nangletypes});
- die "Too few entries in BondAngle Coeffs section"
- if ($i < $data->{nangletypes});
- die "Multiple bondangle coefficient assignments to the same angle type"
- if (scalar @{$data->{bondanglecoeff}} != $data->{nangletypes});
-
- last;
- }
- } elsif ($1 eq "Dihedral Coeffs") {
- $data->{dihedralcoeff} = [];
- $i = 0;
- section_check($fh,$data,"Dihedral Coeffs");
-
- while (get_next($fh)) {
-
- if (/^\s*([0-9]+)\s+([-+.eE0-9 ]+)\s*$/) {
- $j = $1 - 1;
- die "Dihedral type $1 is out of range"
- if (($1 < 1) || ($1 > $data->{ndihedraltypes}));
- ++$i;
- $data->{dihedralcoeff}[$j] = $2;
- next;
- }
-
- die "Too many entries in Dihedral Coeffs section"
- if ($i > $data->{ndihedraltypes});
- die "Too few entries in Dihedral Coeffs section"
- if ($i < $data->{ndihedraltypes});
- die "Multiple dihedral coefficient assignments to the same dihedral type"
- if (scalar @{$data->{dihedralcoeff}} != $data->{ndihedraltypes});
-
- last;
- }
- } elsif ($1 eq "AngleAngleTorsion Coeffs") {
- $data->{angleangletorsioncoeff} = [];
- $i = 0;
- section_check($fh,$data,"AngleAngleTorsion Coeffs");
-
- while (get_next($fh)) {
-
- if (/^\s*([0-9]+)\s+([-+.eE0-9 ]+)\s*$/) {
- $j = $1 - 1;
- die "AngleAngleTorsion type $1 is out of range"
- if (($1 < 1) || ($1 > $data->{ndihedraltypes}));
- ++$i;
- $data->{angleangletorsioncoeff}[$j] = $2;
- next;
- }
-
- die "Too many entries in AngleAngleTorsion Coeffs section"
- if ($i > $data->{ndihedraltypes});
- die "Too few entries in AngleAngleTorsion Coeffs section"
- if ($i < $data->{ndihedraltypes});
- die "Multiple dihedral coefficient assignments to the same dihedral type"
- if (scalar @{$data->{angleangletorsioncoeff}} != $data->{ndihedraltypes});
-
- last;
- }
- } elsif ($1 eq "EndBondTorsion Coeffs") {
- $data->{endbondtorsioncoeff} = [];
- $i = 0;
- section_check($fh,$data,"EndBondTorsion Coeffs");
-
- while (get_next($fh)) {
-
- if (/^\s*([0-9]+)\s+([-+.eE0-9 ]+)\s*$/) {
- $j = $1 - 1;
- die "EndBondTorsion type $1 is out of range"
- if (($1 < 1) || ($1 > $data->{ndihedraltypes}));
- ++$i;
- $data->{endbondtorsioncoeff}[$j] = $2;
- next;
- }
-
- die "Too many entries in EndBondTorsion Coeffs section"
- if ($i > $data->{ndihedraltypes});
- die "Too few entries in EndBondTorsion Coeffs section"
- if ($i < $data->{ndihedraltypes});
- die "Multiple dihedral coefficient assignments to the same dihedral type"
- if (scalar @{$data->{endbondtorsioncoeff}} != $data->{ndihedraltypes});
-
- last;
- }
- } elsif ($1 eq "MiddleBondTorsion Coeffs") {
- $data->{middlebondtorsioncoeff} = [];
- $i = 0;
- section_check($fh,$data,"MiddleBondTorsion Coeffs");
-
- while (get_next($fh)) {
-
- if (/^\s*([0-9]+)\s+([-+.eE0-9 ]+)\s*$/) {
- $j = $1 - 1;
- die "MiddleBondTorsion type $1 is out of range"
- if (($1 < 1) || ($1 > $data->{ndihedraltypes}));
- ++$i;
- $data->{middlebondtorsioncoeff}[$j] = $2;
- next;
- }
-
- die "Too many entries in MiddleBondTorsion Coeffs section"
- if ($i > $data->{ndihedraltypes});
- die "Too few entries in MiddleBondTorsion Coeffs section"
- if ($i < $data->{ndihedraltypes});
- die "Multiple dihedral coefficient assignments to the same dihedral type"
- if (scalar @{$data->{middlebondtorsioncoeff}} != $data->{ndihedraltypes});
-
- last;
- }
- } elsif ($1 eq "BondBond13 Coeffs") {
- $data->{bondbond13coeff} = [];
- $i = 0;
- section_check($fh,$data,"BondBond13 Coeffs");
-
- while (get_next($fh)) {
-
- if (/^\s*([0-9]+)\s+([-+.eE0-9 ]+)\s*$/) {
- $j = $1 - 1;
- die "BondBond13 type $1 is out of range"
- if (($1 < 1) || ($1 > $data->{ndihedraltypes}));
- ++$i;
- $data->{bondbond13coeff}[$j] = $2;
- next;
- }
-
- die "Too many entries in BondBond13 Coeffs section"
- if ($i > $data->{ndihedraltypes});
- die "Too few entries in BondBond13 Coeffs section"
- if ($i < $data->{ndihedraltypes});
- die "Multiple dihedral coefficient assignments to the same dihedral type"
- if (scalar @{$data->{bondbond13coeff}} != $data->{ndihedraltypes});
-
- last;
- }
- } elsif ($1 eq "AngleTorsion Coeffs") {
- $data->{angletorsioncoeff} = [];
- $i = 0;
- section_check($fh,$data,"AngleTorsion Coeffs");
-
- while (get_next($fh)) {
-
- if (/^\s*([0-9]+)\s+([-+.eE0-9 ]+)\s*$/) {
- $j = $1 - 1;
- die "AngleTorsion type $1 is out of range"
- if (($1 < 1) || ($1 > $data->{ndihedraltypes}));
- ++$i;
- $data->{angletorsioncoeff}[$j] = $2;
- next;
- }
-
- die "Too many entries in AngleTorsion Coeffs section"
- if ($i > $data->{ndihedraltypes});
- die "Too few entries in AngleTorsion Coeffs section"
- if ($i < $data->{ndihedraltypes});
- die "Multiple dihedral coefficient assignments to the same dihedral type"
- if (scalar @{$data->{angletorsioncoeff}} != $data->{ndihedraltypes});
-
- last;
- }
- } elsif ($1 eq "Improper Coeffs") {
- $data->{impropercoeff} = [];
- $i = 0;
- section_check($fh,$data,"Improper Coeffs");
-
- while (get_next($fh)) {
-
- if (/^\s*([0-9]+)\s+([-+.eE0-9 ]+)\s*$/) {
- $j = $1 - 1;
- die "Improper type $1 is out of range"
- if (($1 < 1) || ($1 > $data->{nimpropertypes}));
- ++$i;
- $data->{impropercoeff}[$j] = $2;
- next;
- }
-
- die "Too many entries in Improper Coeffs section"
- if ($i > $data->{nimpropertypes});
- die "Too few entries in Improper Coeffs section"
- if ($i < $data->{nimpropertypes});
- die "Multiple improper coefficient assignments to the same improper type"
- if (scalar @{$data->{impropercoeff}} != $data->{nimpropertypes});
-
- last;
- }
- } elsif ($1 eq "AngleAngle Coeffs") {
- $data->{angleanglecoeff} = [];
- $i = 0;
- section_check($fh,$data,"AngleAngle Coeffs");
-
- while (get_next($fh)) {
-
- if (/^\s*([0-9]+)\s+([-+.eE0-9 ]+)\s*$/) {
- $j = $1 - 1;
- die "AngleAngle type $1 is out of range"
- if (($1 < 1) || ($1 > $data->{nimpropertypes}));
- ++$i;
- $data->{angleanglecoeff}[$j] = $2;
- next;
- }
-
- die "Too many entries in AngleAngle Coeffs section"
- if ($i > $data->{nimpropertypes});
- die "Too few entries in AngleAngle Coeffs section"
- if ($i < $data->{nimpropertypes});
- die "Multiple angleangle coefficient assignments to the same angle type"
- if (scalar @{$data->{angleanglecoeff}} != $data->{nimpropertypes});
-
- last;
- }
- } elsif ($1 eq "Atoms") {
- $data->{tag} = [];
- $data->{type} = [];
- $data->{molid} = [];
- $data->{charge} = [];
- $data->{posx} = [];
- $data->{posy} = [];
- $data->{posz} = [];
- $data->{imgx} = [];
- $data->{imgy} = [];
- $data->{imgz} = [];
- $i = 0;
- section_check($fh,$data,"Atoms");
-
- while (get_next($fh)) {
- if (/^\s*([0-9]+)\s+([0-9]+)\s+([0-9]+)\s+([-+.eE0-9]+)\s+([-+.eE0-9]+)\s+([-+.eE0-9]+)\s+([-+.eE0-9]+)(|\s+(-?[0-9]+)\s+(-?[0-9]+)\s+(-?[0-9]+))\s*$/) {
-
- $k = $1 - 1;
- die "Atom id $1 is out of range"
- if (($1 < 1) || ($1 > $data->{natoms}));
-
- $j = $3 - 1;
- die "Atom type $2 is out of range"
- if (($3 < 1) || ($3 > $data->{natomtypes}));
-
- ++$i;
- $data->{tag}[$k] = $1;
- $data->{molid}[$k] = $2;
- $data->{type}[$k] = $3;
- $data->{charge}[$k] = $4;
- $data->{posx}[$k] = $5;
- $data->{posy}[$k] = $6;
- $data->{posz}[$k] = $7;
- $data->{imgx}[$k] = 0;
- $data->{imgy}[$k] = 0;
- $data->{imgz}[$k] = 0;
- if (! $8 eq "") {
- $data->{imgx}[$k] = $9;
- $data->{imgy}[$k] = $10;
- $data->{imgz}[$k] = $11;
- }
- next;
-# } else {
-# print "Atoms: $_\n";
- }
-
- die "Too many entries in Atoms section: $i vs. $data->{natoms}"
- if ($i > $data->{natoms});
- die "Too few entries in Atoms section: $i vs. $data->{natoms}"
- if ($i < $data->{natoms});
- die "Multiple atoms assigned to the same atom ID"
- if (scalar @{$data->{tag}} != $data->{natoms});
-
- last;
- }
- } elsif ($1 eq "Velocities") {
- $data->{velx} = [];
- $data->{vely} = [];
- $data->{velz} = [];
- $i = 0;
- section_check($fh,$data,"Velocities");
-
- while (get_next($fh)) {
- if (/^\s*([0-9]+)\s+([-+.eE0-9]+)\s+([-+.eE0-9]+)\s+([-+.eE0-9]+)\s*$/) {
-
- $k = $1 - 1;
- die "Atom id $1 is out of range"
- if (($1 < 1) || ($1 > $data->{natoms}));
-
- ++$i;
- $data->{velx}[$k] = $2;
- $data->{vely}[$k] = $3;
- $data->{velz}[$k] = $4;
- next;
- }
-
- die "Too many entries in Velocities section"
- if ($i > $data->{natoms});
- die "Too few entries in Velocities section"
- if ($i < $data->{natoms});
- die "Multiple velocities assigned to the same atom ID"
- if (scalar @{$data->{velx}} != $data->{natoms});
-
- last;
- }
- } elsif ($1 eq "Bonds") {
- $data->{bondt} = [];
- $data->{bond1} = [];
- $data->{bond2} = [];
- $i = 0;
- section_check($fh,$data,"Bonds");
-
- while (get_next($fh)) {
- if (/^\s*([0-9]+)\s+(-?[0-9]+)\s+([0-9]+)\s+([0-9]+)\s*$/) {
-
- $k = $1 - 1;
- die "Bond id $1 is out of range"
- if (($1 < 1) || ($1 > $data->{nbonds}));
-
- die "Bond type $2 is out of range"
- if (($2 == 0) || ($2 > $data->{nbondtypes}));
-
- die "Bond atom 1 ID $3 is out of range"
- if (($3 < 1) || ($3 > $data->{natoms}));
- die "Bond atom 2 ID $4 is out of range"
- if (($4 < 1) || ($4 > $data->{natoms}));
-
- ++$i;
- $data->{bondt}[$k] = $2;
- $data->{bond1}[$k] = $3;
- $data->{bond2}[$k] = $4;
- next;
- }
-
- die "Too many entries in Bonds section"
- if ($i > $data->{nbonds});
- die "Too few entries in Bonds section"
- if ($i < $data->{nbonds});
- die "Multiple bonds assigned to the same bond ID"
- if (scalar @{$data->{bondt}} != $data->{nbonds});
-
- last;
- }
- } elsif ($1 eq "Angles") {
- $data->{anglet} = [];
- $data->{angle1} = [];
- $data->{angle2} = [];
- $data->{angle3} = [];
- $i = 0;
- section_check($fh,$data,"Angles");
-
- while (get_next($fh)) {
- if (/^\s*([0-9]+)\s+(-?[0-9]+)\s+([0-9]+)\s+([0-9]+)\s+([0-9]+)\s*$/) {
-
- $k = $1 - 1;
- die "Angle id $1 is out of range"
- if (($1 < 1) || ($1 > $data->{nangles}));
-
- die "Angle type $2 is out of range"
- if (($2 == 0) || ($2 > $data->{nangletypes}));
-
- die "Angle atom 1 ID $3 is out of range"
- if (($3 < 1) || ($3 > $data->{natoms}));
- die "Angle atom 2 ID $4 is out of range"
- if (($4 < 1) || ($4 > $data->{natoms}));
- die "Angle atom 3 ID $5 is out of range"
- if (($5 < 1) || ($5 > $data->{natoms}));
-
- ++$i;
- $data->{anglet}[$k] = $2;
- $data->{angle1}[$k] = $3;
- $data->{angle2}[$k] = $4;
- $data->{angle3}[$k] = $5;
- next;
- }
-
- die "Too many entries in Angles section"
- if ($i > $data->{nangles});
- die "Too few entries in Angles section"
- if ($i < $data->{nangles});
- die "Multiple angles assigned to the same angle ID"
- if (scalar @{$data->{anglet}} != $data->{nangles});
-
- last;
- }
- } elsif ($1 eq "Dihedrals") {
- $data->{dihedralt} = [];
- $data->{dihedral1} = [];
- $data->{dihedral2} = [];
- $data->{dihedral3} = [];
- $data->{dihedral4} = [];
- $i = 0;
- section_check($fh,$data,"Dihedrals");
-
- while (get_next($fh)) {
- if (/^\s*([0-9]+)\s+(-?[0-9]+)\s+([0-9]+)\s+([0-9]+)\s+([0-9]+)\s+([0-9]+)\s*$/) {
-
- $k = $1 - 1;
- die "Dihedral id $1 is out of range"
- if (($1 < 1) || ($1 > $data->{ndihedrals}));
-
- die "Dihedral type $2 is out of range"
- if (($2 == 0) || ($2 > $data->{ndihedraltypes}));
-
- die "Dihedral atom 1 ID $3 is out of range"
- if (($3 < 1) || ($3 > $data->{natoms}));
- die "Dihedral atom 2 ID $4 is out of range"
- if (($4 < 1) || ($4 > $data->{natoms}));
- die "Dihedral atom 3 ID $5 is out of range"
- if (($5 < 1) || ($5 > $data->{natoms}));
- die "Dihedral atom 4 ID $6 is out of range"
- if (($6 < 1) || ($6 > $data->{natoms}));
-
- ++$i;
- $data->{dihedralt}[$k] = $2;
- $data->{dihedral1}[$k] = $3;
- $data->{dihedral2}[$k] = $4;
- $data->{dihedral3}[$k] = $5;
- $data->{dihedral4}[$k] = $6;
- next;
- }
-
- die "Too many entries in Dihedrals section"
- if ($i > $data->{ndihedrals});
- die "Too few entries in Dihedrals section"
- if ($i < $data->{ndihedrals});
- die "Multiple dihedrals assigned to the same dihedral ID"
- if (scalar @{$data->{dihedralt}} != $data->{ndihedrals});
-
- last;
- }
- } elsif ($1 eq "Impropers") {
- $data->{impropert} = [];
- $data->{improper1} = [];
- $data->{improper2} = [];
- $data->{improper3} = [];
- $data->{improper4} = [];
- $i = 0;
- section_check($fh,$data,"Impropers");
-
- while (get_next($fh)) {
- if (/^\s*([0-9]+)\s+(-?[0-9]+)\s+([0-9]+)\s+([0-9]+)\s+([0-9]+)\s+([0-9]+)\s*$/) {
-
- $k = $1 - 1;
- die "Improper id $1 is out of range"
- if (($1 < 1) || ($1 > $data->{nimpropers}));
-
- die "Improper type $2 is out of range"
- if (($2 == 0) || ($2 > $data->{nimpropertypes}));
-
- die "Improper atom 1 ID $3 is out of range"
- if (($3 < 1) || ($3 > $data->{natoms}));
- die "Improper atom 2 ID $4 is out of range"
- if (($4 < 1) || ($4 > $data->{natoms}));
- die "Improper atom 3 ID $5 is out of range"
- if (($5 < 1) || ($5 > $data->{natoms}));
- die "Improper atom 4 ID $6 is out of range"
- if (($6 < 1) || ($6 > $data->{natoms}));
-
- ++$i;
- $data->{impropert}[$k] = $2;
- $data->{improper1}[$k] = $3;
- $data->{improper2}[$k] = $4;
- $data->{improper3}[$k] = $5;
- $data->{improper4}[$k] = $6;
- next;
- }
-
- die "Too many entries in Impropers section"
- if ($i > $data->{nimpropers});
- die "Too few entries in Impropers section"
- if ($i < $data->{nimpropers});
- die "Multiple impropers assigned to the same improper ID"
- if (scalar @{$data->{impropert}} != $data->{nimpropers});
-
- last;
- }
- } else {
- die "Bad data: $_";
- }
-
- last unless ($_);
- } else {
- die "Bad data: $_";
- }
- }
-}
-
-sub floatdiff {
- my ($n1,$n2,$rel) = @_;
-
- my $diff = abs($n1-$n2);
- my $avg = (abs($n1)+abs($n2))*0.5;
- return 0 if ($avg == 0.0);
- if ($rel) {
-# print "relative difference: ",$diff/$avg," vs. $small\n";
- return 0 if ($diff/$avg < $small);
- } else {
-# print "absolute difference: ",$diff," vs. $small\n";
- return 0 if ($diff < $small);
- }
- return 1;
-}
-
-sub coeffcompare {
- my ($d1,$d2,$coeff,$type) = @_;
- my (@c1,@c2,$a,$b);
- my ($field,$count,$i,$j,$t) = ($coeff . 'coeff', 'n' . $type . 'types', 0,0,0);
-
- if (exists $d1->{$field} && exists $d2->{$field}) {
- for ($i=0; $i < $d1->{$count}; ++$i) {
- $t = $i+1;
- @c1 = split /\s+/, ${$$d1{$field}}[$i];
- @c2 = split /\s+/, ${$$d2{$field}}[$i];
- die "Inconsistent number of $coeff coefficients for $type type $t: $#c1 vs $#c2\n"
- if ($#c1 != $#c2);
-
- for ($j = 0; $j <= $#c1; ++$j) {
- $a = $c1[$j]; $b = $c2[$j];
- die "Inconsistent $coeff coefficient ", $j+1,
- " for $type type $t: $a vs. $b" if (floatdiff($a,$b,1));
- }
- }
- } else {
- die "Field $field only exists in data file 1" if (exists $d1->{$field});
- die "Field $field only exists in data file 2" if (exists $d2->{$field});
- }
-}
-
-sub topocompare {
- my ($d1,$d2,$type,$count) = @_;
- my ($num,$a,$b,$field,$i,$j,$t);
-
- $field = 'n' . $type . 's';
- $num = $d1->{$field};
-
- for ($i=0; $i < $num; ++$i) {
- $t = $i+1;
- $field = $type . 't';
- $a = $d1->{$field}[$i]; $b = $d2->{$field}[$i];
- die "Inconsistent $type types for $type $t: $a vs. $b" if ($a != $b);
- for ($j=1; $j <= $count; ++$j) {
- $field = $type . $j;
- $a = $d1->{$field}[$i]; $b = $d2->{$field}[$i];
- die "Inconsistent $type atom $j for $type $t: $a vs. $b" if ($a != $b);
- }
- }
-}
-
-sub syscompare {
- my ($d1,$d2) = @_;
- my ($i,$j,$t,$a,$b,@l);
-
- # check atoms.
- die "Number of atoms does not match"
- if ($d1->{natoms} != $d2->{natoms});
- die "Number of atom types does not match"
- if ($d1->{natomtypes} != $d2->{natomtypes});
-
- # check bonded interactions
- @l = ('bond','angle','dihedral','improper');
- foreach $i (@l) {
- $t = 'n' . $i . 's';
- $a = $d1->{$t};
- $b = $d2->{$t};
- die "Number of ",$i,"s does not match: $a vs $b" unless ($a == $b);
-
- $t = 'n' . $i . 'types';
- $a = $d1->{$t};
- $b = $d2->{$t};
- die "Number of ",$i," types does not match: $a vs $b" unless ($a == $b);
- }
-
- topocompare($d1,$d2,'bond',2);
- topocompare($d1,$d2,'angle',3);
- topocompare($d1,$d2,'dihedral',4);
- topocompare($d1,$d2,'improper',4);
-
- coeffcompare($d1,$d2,'pair','atom');
- coeffcompare($d1,$d2,'bond','bond');
- coeffcompare($d1,$d2,'angle','angle');
- coeffcompare($d1,$d2,'bondbond','angle');
- coeffcompare($d1,$d2,'bondangle','angle');
- coeffcompare($d1,$d2,'dihedral','dihedral');
- coeffcompare($d1,$d2,'angleangletorsion','dihedral');
- coeffcompare($d1,$d2,'bondbond13','dihedral');
- coeffcompare($d1,$d2,'endbondtorsion','dihedral');
- coeffcompare($d1,$d2,'middlebondtorsion','dihedral');
- coeffcompare($d1,$d2,'improper','improper');
- coeffcompare($d1,$d2,'angleangle','improper');
-
- for ($i=0; $i < $d1->{natomtypes}; ++$i) {
- $j = $i+1;
- if (exists $d1->{mass}[$i]) {
- $a = $d1->{mass}[$i];
- } else {
- die "No mass for atom type $j in data file 1";
- }
- if (exists $d2->{mass}[$i]) {
- $a = $d2->{mass}[$i];
- } else {
- die "No mass for atom type $j in data file 2";
- }
- }
-
- # check box information
- die "Inconsistent box shape" if ($d1->{triclinic} != $d2->{triclinic});
-
- @l = ('xlo','xhi','ylo','yhi','zlo','zhi');
- if ($d1->{triclinic}) { push @l, ('xy','xz','yz'); }
- for $i (@l) {
- $a = $d1->{$i};
- $b = $d2->{$i};
- die "Box data for $i does not match: $a $b" if (floatdiff($a,$b,0));
- }
-
- for ($i=0; $i < $d1->{natoms}; ++$i) {
- $j = $i+1;
- for $t ('tag','molid','type','imgx','imgy','imgz') {
- if (exists $d1->{$t}[$i]) {
- $a = $d1->{$t}[$i];
- } else {
- $a = 0;
- }
- if (exists $d2->{$t}[$i]) {
- $b = $d2->{$t}[$i];
- } else {
- $b = 0;
- }
- die "Inconsistent data for $t, atom $j: $a vs. $b" if ($a != $b);
- }
-
- for $t ('charge','posx','posy','posz') {
- if (exists $d1->{$t}[$i]) {
- $a = $d1->{$t}[$i];
- } else {
- $a = 0;
- }
- if (exists $d2->{$t}[$i]) {
- $b = $d2->{$t}[$i];
- } else {
- $b = 0;
- }
- die "Inconsistent data for $t, atom $j: $a vs. $b" if (floatdiff($a,$b,0));
- }
- }
-
-}
-
-########################################################################
-# main program
-
-my $fp;
-
-if ($#ARGV < 1) {
- die "usage $0 <file 1> <file 2>";
-}
-
-print "\nLAMMPS data file validation tool. $version\n\n";
-
-data_defaults(\%data1);
-data_defaults(\%data2);
-
-# read in first data file
-open($fp, '<', $ARGV[0]) or die $!;
-print "opened data file 1: $ARGV[0]\n";
-$_=<$fp>;
-print;
-read_data($fp,\%data1);
-print "done reading data file 1\n\n";
-close $fp;
-
-# read in second data file
-open($fp, '<', $ARGV[1]) or die $!;
-print "opened data file 2: $ARGV[1]\n";
-$_=<$fp>;
-print;
-read_data($fp,\%data2);
-print "done reading data file 2\n\n";
-close $fp;
-
-# compare data sets
-syscompare(\%data1,\%data2);
-
-print "File $ARGV[0] and $ARGV[1] match\n\n";
-
-exit 0;
diff --git a/tools/msi2lmp/test/ethane-class1.car b/tools/msi2lmp/test/ethane-class1.car
deleted file mode 100644
index 6cb33963b54f7f3c97e3ec83b50bf94595600812..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/ethane-class1.car
+++ /dev/null
@@ -1,15 +0,0 @@
-!BIOSYM archive 3
-PBC=ON
-Materials Studio Generated CAR File
-!DATE Tue Jul 02 12:42:22 2013
-PBC 10.0000 10.0000 10.0000 90.0000 90.0000 90.0000 (P1)
-C1 4.462910000 5.148330000 -5.000410000 XXXX 1 c C -0.080
-C2 5.965490000 5.079930000 -4.999750000 XXXX 1 c C -0.080
-H3 4.099550000 6.054480000 -5.502500000 XXXX 1 h H 0.027
-H4 4.020330000 4.288350000 -5.519840000 XXXX 1 h H 0.027
-H5 4.057610000 5.156680000 -3.980190000 XXXX 1 h H 0.027
-H6 6.409980000 5.944880000 -4.490510000 XXXX 1 h H 0.027
-H7 6.329880000 4.179410000 -4.488110000 XXXX 1 h H 0.027
-H8 6.370610000 5.061380000 -6.019850000 XXXX 1 h H 0.027
-end
-end
diff --git a/tools/msi2lmp/test/ethane-class1.mdf b/tools/msi2lmp/test/ethane-class1.mdf
deleted file mode 100644
index 8bfdf57ca1169d456d85d1a0ac35cd0fba19022a..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/ethane-class1.mdf
+++ /dev/null
@@ -1,36 +0,0 @@
-!BIOSYM molecular_data 4
-
-!Date: Tue Jul 02 12:42:23 2013 Materials Studio Generated MDF file
-
-#topology
-
-@column 1 element
-@column 2 atom_type
-@column 3 charge_group
-@column 4 isotope
-@column 5 formal_charge
-@column 6 charge
-@column 7 switching_atom
-@column 8 oop_flag
-@column 9 chirality_flag
-@column 10 occupancy
-@column 11 xray_temp_factor
-@column 12 connections
-
-@molecule ethane
-
-XXXX_1:C1 C c 1 0 0 -0.0800 0 0 8 1.0000 0.0000 C2 H3 H4 H5
-XXXX_1:C2 C c 1 0 0 -0.0800 0 0 8 1.0000 0.0000 C1 H6 H7 H8
-XXXX_1:H3 H h 1 0 0 0.0270 0 0 8 1.0000 0.0000 C1
-XXXX_1:H4 H h 1 0 0 0.0270 0 0 8 1.0000 0.0000 C1
-XXXX_1:H5 H h 1 0 0 0.0270 0 0 8 1.0000 0.0000 C1
-XXXX_1:H6 H h 1 0 0 0.0270 0 0 8 1.0000 0.0000 C2
-XXXX_1:H7 H h 1 0 0 0.0270 0 0 8 1.0000 0.0000 C2
-XXXX_1:H8 H h 1 0 0 0.0270 0 0 8 1.0000 0.0000 C2
-
-!
-#symmetry
-@periodicity 3 xyz
-@group (P1)
-
-#end
diff --git a/tools/msi2lmp/test/ethane-class2a.car b/tools/msi2lmp/test/ethane-class2a.car
deleted file mode 100644
index 8bad971c3b87866e0163eaf7cd46b86c2e0a4669..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/ethane-class2a.car
+++ /dev/null
@@ -1,15 +0,0 @@
-!BIOSYM archive 3
-PBC=ON
-Materials Studio Generated CAR File
-!DATE Tue Jul 02 12:42:22 2013
-PBC 10.0000 10.0000 10.0000 90.0000 90.0000 90.0000 (P1)
-C1 4.462910000 5.148330000 -5.000410000 XXXX 1 c4 C -0.080
-C2 5.965490000 5.079930000 -4.999750000 XXXX 1 c4 C -0.080
-H3 4.099550000 6.054480000 -5.502500000 XXXX 1 h1 H 0.027
-H4 4.020330000 4.288350000 -5.519840000 XXXX 1 h1 H 0.027
-H5 4.057610000 5.156680000 -3.980190000 XXXX 1 h1 H 0.027
-H6 6.409980000 5.944880000 -4.490510000 XXXX 1 h1 H 0.027
-H7 6.329880000 4.179410000 -4.488110000 XXXX 1 h1 H 0.027
-H8 6.370610000 5.061380000 -6.019850000 XXXX 1 h1 H 0.027
-end
-end
diff --git a/tools/msi2lmp/test/ethane-class2a.mdf b/tools/msi2lmp/test/ethane-class2a.mdf
deleted file mode 100644
index 0351b60c379c45dda3e63d530ebdae3cd36bf58d..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/ethane-class2a.mdf
+++ /dev/null
@@ -1,36 +0,0 @@
-!BIOSYM molecular_data 4
-
-!Date: Tue Jul 02 12:42:23 2013 Materials Studio Generated MDF file
-
-#topology
-
-@column 1 element
-@column 2 atom_type
-@column 3 charge_group
-@column 4 isotope
-@column 5 formal_charge
-@column 6 charge
-@column 7 switching_atom
-@column 8 oop_flag
-@column 9 chirality_flag
-@column 10 occupancy
-@column 11 xray_temp_factor
-@column 12 connections
-
-@molecule ethane
-
-XXXX_1:C1 C c4 1 0 0 -0.0800 0 0 8 1.0000 0.0000 C2 H3 H4 H5
-XXXX_1:C2 C c4 1 0 0 -0.0800 0 0 8 1.0000 0.0000 C1 H6 H7 H8
-XXXX_1:H3 H h1 1 0 0 0.0270 0 0 8 1.0000 0.0000 C1
-XXXX_1:H4 H h1 1 0 0 0.0270 0 0 8 1.0000 0.0000 C1
-XXXX_1:H5 H h1 1 0 0 0.0270 0 0 8 1.0000 0.0000 C1
-XXXX_1:H6 H h1 1 0 0 0.0270 0 0 8 1.0000 0.0000 C2
-XXXX_1:H7 H h1 1 0 0 0.0270 0 0 8 1.0000 0.0000 C2
-XXXX_1:H8 H h1 1 0 0 0.0270 0 0 8 1.0000 0.0000 C2
-
-!
-#symmetry
-@periodicity 3 xyz
-@group (P1)
-
-#end
diff --git a/tools/msi2lmp/test/ethane-class2b.car b/tools/msi2lmp/test/ethane-class2b.car
deleted file mode 100644
index 6cb33963b54f7f3c97e3ec83b50bf94595600812..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/ethane-class2b.car
+++ /dev/null
@@ -1,15 +0,0 @@
-!BIOSYM archive 3
-PBC=ON
-Materials Studio Generated CAR File
-!DATE Tue Jul 02 12:42:22 2013
-PBC 10.0000 10.0000 10.0000 90.0000 90.0000 90.0000 (P1)
-C1 4.462910000 5.148330000 -5.000410000 XXXX 1 c C -0.080
-C2 5.965490000 5.079930000 -4.999750000 XXXX 1 c C -0.080
-H3 4.099550000 6.054480000 -5.502500000 XXXX 1 h H 0.027
-H4 4.020330000 4.288350000 -5.519840000 XXXX 1 h H 0.027
-H5 4.057610000 5.156680000 -3.980190000 XXXX 1 h H 0.027
-H6 6.409980000 5.944880000 -4.490510000 XXXX 1 h H 0.027
-H7 6.329880000 4.179410000 -4.488110000 XXXX 1 h H 0.027
-H8 6.370610000 5.061380000 -6.019850000 XXXX 1 h H 0.027
-end
-end
diff --git a/tools/msi2lmp/test/ethane-class2b.mdf b/tools/msi2lmp/test/ethane-class2b.mdf
deleted file mode 100644
index 8bfdf57ca1169d456d85d1a0ac35cd0fba19022a..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/ethane-class2b.mdf
+++ /dev/null
@@ -1,36 +0,0 @@
-!BIOSYM molecular_data 4
-
-!Date: Tue Jul 02 12:42:23 2013 Materials Studio Generated MDF file
-
-#topology
-
-@column 1 element
-@column 2 atom_type
-@column 3 charge_group
-@column 4 isotope
-@column 5 formal_charge
-@column 6 charge
-@column 7 switching_atom
-@column 8 oop_flag
-@column 9 chirality_flag
-@column 10 occupancy
-@column 11 xray_temp_factor
-@column 12 connections
-
-@molecule ethane
-
-XXXX_1:C1 C c 1 0 0 -0.0800 0 0 8 1.0000 0.0000 C2 H3 H4 H5
-XXXX_1:C2 C c 1 0 0 -0.0800 0 0 8 1.0000 0.0000 C1 H6 H7 H8
-XXXX_1:H3 H h 1 0 0 0.0270 0 0 8 1.0000 0.0000 C1
-XXXX_1:H4 H h 1 0 0 0.0270 0 0 8 1.0000 0.0000 C1
-XXXX_1:H5 H h 1 0 0 0.0270 0 0 8 1.0000 0.0000 C1
-XXXX_1:H6 H h 1 0 0 0.0270 0 0 8 1.0000 0.0000 C2
-XXXX_1:H7 H h 1 0 0 0.0270 0 0 8 1.0000 0.0000 C2
-XXXX_1:H8 H h 1 0 0 0.0270 0 0 8 1.0000 0.0000 C2
-
-!
-#symmetry
-@periodicity 3 xyz
-@group (P1)
-
-#end
diff --git a/tools/msi2lmp/test/ethane-oplsaa.car b/tools/msi2lmp/test/ethane-oplsaa.car
deleted file mode 100644
index dac6475948e19a2787f0a7ba1c6927570c9c1eb1..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/ethane-oplsaa.car
+++ /dev/null
@@ -1,15 +0,0 @@
-!BIOSYM archive 3
-PBC=ON
-Materials Studio Generated CAR File
-!DATE Tue Jul 02 12:42:22 2013
-PBC 10.0000 10.0000 10.0000 90.0000 90.0000 90.0000 (P1)
-C1 4.462910000 5.148330000 -5.000410000 XXXX 1 CT C -0.180
-C2 5.965490000 5.079930000 -4.999750000 XXXX 1 CT C -0.180
-H3 4.099550000 6.054480000 -5.502500000 XXXX 1 HC H 0.060
-H4 4.020330000 4.288350000 -5.519840000 XXXX 1 HC H 0.060
-H5 4.057610000 5.156680000 -3.980190000 XXXX 1 HC H 0.060
-H6 6.409980000 5.944880000 -4.490510000 XXXX 1 HC H 0.060
-H7 6.329880000 4.179410000 -4.488110000 XXXX 1 HC H 0.060
-H8 6.370610000 5.061380000 -6.019850000 XXXX 1 HC H 0.060
-end
-end
diff --git a/tools/msi2lmp/test/ethane-oplsaa.mdf b/tools/msi2lmp/test/ethane-oplsaa.mdf
deleted file mode 100644
index 3d83475a784303ba982601c788ffa81fb5c84f2d..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/ethane-oplsaa.mdf
+++ /dev/null
@@ -1,36 +0,0 @@
-!BIOSYM molecular_data 4
-
-!Date: Tue Jul 02 12:42:23 2013 Materials Studio Generated MDF file
-
-#topology
-
-@column 1 element
-@column 2 atom_type
-@column 3 charge_group
-@column 4 isotope
-@column 5 formal_charge
-@column 6 charge
-@column 7 switching_atom
-@column 8 oop_flag
-@column 9 chirality_flag
-@column 10 occupancy
-@column 11 xray_temp_factor
-@column 12 connections
-
-@molecule ethane
-
-XXXX_1:C1 C CT 1 0 0 -0.1800 0 0 8 1.0000 0.0000 C2 H3 H4 H5
-XXXX_1:C2 C CT 1 0 0 -0.1800 0 0 8 1.0000 0.0000 C1 H6 H7 H8
-XXXX_1:H3 H HC 1 0 0 0.0600 0 0 8 1.0000 0.0000 C1
-XXXX_1:H4 H HC 1 0 0 0.0600 0 0 8 1.0000 0.0000 C1
-XXXX_1:H5 H HC 1 0 0 0.0600 0 0 8 1.0000 0.0000 C1
-XXXX_1:H6 H HC 1 0 0 0.0600 0 0 8 1.0000 0.0000 C2
-XXXX_1:H7 H HC 1 0 0 0.0600 0 0 8 1.0000 0.0000 C2
-XXXX_1:H8 H HC 1 0 0 0.0600 0 0 8 1.0000 0.0000 C2
-
-!
-#symmetry
-@periodicity 3 xyz
-@group (P1)
-
-#end
diff --git a/tools/msi2lmp/test/h2-h2o-class1.car b/tools/msi2lmp/test/h2-h2o-class1.car
deleted file mode 100644
index eb663fd9a54d8f6e510e46711fd6c8a14d26f875..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/h2-h2o-class1.car
+++ /dev/null
@@ -1,13 +0,0 @@
-!BIOSYM archive 3
-PBC=ON
-Materials Studio Generated CAR File
-!DATE Tue Jul 02 12:42:22 2013
-PBC 10.0000 10.0000 10.0000 90.0000 90.0000 90.0000 (P1)
-H1 4.600000000 5.000000000 2.500000000 HYDR 1 h H 0.000
-H2 5.400000000 5.000000000 2.500000000 HYDR 1 h H 0.000
-end
-O1 5.000000000 5.000000000 7.500000000 TIP3 2 otip O -0.834
-H2 4.000000000 5.000000000 7.500000000 TIP3 2 htip H 0.417
-H3 5.000000000 4.000000000 7.500000000 TIP3 2 htip H 0.417
-end
-end
diff --git a/tools/msi2lmp/test/h2-h2o-class1.mdf b/tools/msi2lmp/test/h2-h2o-class1.mdf
deleted file mode 100644
index 3f74d0c40b425899621a8c68784a1e0189c7dd9f..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/h2-h2o-class1.mdf
+++ /dev/null
@@ -1,33 +0,0 @@
-!BIOSYM molecular_data 4
-
-!Date: Tue Jul 02 12:42:23 2013 Materials Studio Generated MDF file
-
-#topology
-
-@column 1 element
-@column 2 atom_type
-@column 3 charge_group
-@column 4 isotope
-@column 5 formal_charge
-@column 6 charge
-@column 7 switching_atom
-@column 8 oop_flag
-@column 9 chirality_flag
-@column 10 occupancy
-@column 11 xray_temp_factor
-@column 12 connections
-
-@molecule hydrogen
-
-HYDR_1:H1 H h 1 0 0 0.0000 0 0 8 1.0000 0.0000 H2
-HYDR_1:H2 H h 1 0 0 0.0000 0 0 8 1.0000 0.0000 H1
-TIP3_1:O1 O otip 2 0 0 -0.8340 0 0 8 1.0000 0.0000 H2 H3
-TIP3_1:H2 H htip 2 0 0 0.4170 0 0 8 1.0000 0.0000 O1
-TIP3_1:H3 H htip 2 0 0 0.4170 0 0 8 1.0000 0.0000 O1
-
-!
-#symmetry
-@periodicity 3 xyz
-@group (P1)
-
-#end
diff --git a/tools/msi2lmp/test/h2-h2o-class2b.car b/tools/msi2lmp/test/h2-h2o-class2b.car
deleted file mode 100644
index 8a95d18cf29d5dd0f81e7410c7148507ae3342d6..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/h2-h2o-class2b.car
+++ /dev/null
@@ -1,13 +0,0 @@
-!BIOSYM archive 3
-PBC=ON
-Materials Studio Generated CAR File
-!DATE Tue Jul 02 12:42:22 2013
-PBC 10.0000 10.0000 10.0000 90.0000 90.0000 90.0000 (P1)
-O1 5.000000000 5.000000000 2.500000000 TIP3 2 o* O -0.834
-H2 4.000000000 5.000000000 2.500000000 TIP3 2 h* H 0.417
-H3 5.000000000 4.000000000 2.500000000 TIP3 2 h* H 0.417
-end
-H1 4.600000000 5.000000000 7.500000000 HYDR 1 h H 0.000
-H2 5.400000000 5.000000000 7.500000000 HYDR 1 h H 0.000
-end
-end
diff --git a/tools/msi2lmp/test/h2-h2o-class2b.mdf b/tools/msi2lmp/test/h2-h2o-class2b.mdf
deleted file mode 100644
index 376010aaac5d45e270a089b5e2ed39cea8c6204a..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/h2-h2o-class2b.mdf
+++ /dev/null
@@ -1,33 +0,0 @@
-!BIOSYM molecular_data 4
-
-!Date: Tue Jul 02 12:42:23 2013 Materials Studio Generated MDF file
-
-#topology
-
-@column 1 element
-@column 2 atom_type
-@column 3 charge_group
-@column 4 isotope
-@column 5 formal_charge
-@column 6 charge
-@column 7 switching_atom
-@column 8 oop_flag
-@column 9 chirality_flag
-@column 10 occupancy
-@column 11 xray_temp_factor
-@column 12 connections
-
-@molecule hydrogen
-
-TIP3_1:O1 O o* 1 0 0 -0.8340 0 0 8 1.0000 0.0000 H2 H3
-TIP3_1:H2 H h* 1 0 0 0.4170 0 0 8 1.0000 0.0000 O1
-TIP3_1:H3 H h* 1 0 0 0.4170 0 0 8 1.0000 0.0000 O1
-HYDR_1:H1 H h 2 0 0 0.0000 0 0 8 1.0000 0.0000 H2
-HYDR_1:H2 H h 2 0 0 0.0000 0 0 8 1.0000 0.0000 H1
-
-!
-#symmetry
-@periodicity 3 xyz
-@group (P1)
-
-#end
diff --git a/tools/msi2lmp/test/hydrogen-class1.car b/tools/msi2lmp/test/hydrogen-class1.car
deleted file mode 100644
index 121a93667b7b93cf088466583a29f1121b711b20..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/hydrogen-class1.car
+++ /dev/null
@@ -1,9 +0,0 @@
-!BIOSYM archive 3
-PBC=ON
-Materials Studio Generated CAR File
-!DATE Tue Jul 02 12:42:22 2013
-PBC 10.0000 10.0000 10.0000 90.0000 90.0000 90.0000 (P1)
-H1 4.600000000 5.000000000 5.000000000 HYDR 1 h H 0.000
-H2 5.400000000 5.000000000 5.000000000 HYDR 1 h H 0.000
-end
-end
diff --git a/tools/msi2lmp/test/hydrogen-class1.mdf b/tools/msi2lmp/test/hydrogen-class1.mdf
deleted file mode 100644
index a60a22f0583a46d275faa31ec98ebb00b143785f..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/hydrogen-class1.mdf
+++ /dev/null
@@ -1,30 +0,0 @@
-!BIOSYM molecular_data 4
-
-!Date: Tue Jul 02 12:42:23 2013 Materials Studio Generated MDF file
-
-#topology
-
-@column 1 element
-@column 2 atom_type
-@column 3 charge_group
-@column 4 isotope
-@column 5 formal_charge
-@column 6 charge
-@column 7 switching_atom
-@column 8 oop_flag
-@column 9 chirality_flag
-@column 10 occupancy
-@column 11 xray_temp_factor
-@column 12 connections
-
-@molecule hydrogen
-
-HYDR_1:H1 H h 1 0 0 0.0000 0 0 8 1.0000 0.0000 H2
-HYDR_1:H2 H h 1 0 0 0.0000 0 0 8 1.0000 0.0000 H1
-
-!
-#symmetry
-@periodicity 3 xyz
-@group (P1)
-
-#end
diff --git a/tools/msi2lmp/test/hydrogen-class2a.car b/tools/msi2lmp/test/hydrogen-class2a.car
deleted file mode 100644
index 290ae1504000433d8a1b199709008f288f12ce54..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/hydrogen-class2a.car
+++ /dev/null
@@ -1,9 +0,0 @@
-!BIOSYM archive 3
-PBC=ON
-Materials Studio Generated CAR File
-!DATE Tue Jul 02 12:42:22 2013
-PBC 10.0000 10.0000 10.0000 90.0000 90.0000 90.0000 (P1)
-H1 4.600000000 5.000000000 5.000000000 HYDR 1 h1h H 0.000
-H2 5.400000000 5.000000000 5.000000000 HYDR 1 h1h H 0.000
-end
-end
diff --git a/tools/msi2lmp/test/hydrogen-class2a.mdf b/tools/msi2lmp/test/hydrogen-class2a.mdf
deleted file mode 100644
index 7b0e5bf22632b566149f2a2083d8b56e422f31f4..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/hydrogen-class2a.mdf
+++ /dev/null
@@ -1,30 +0,0 @@
-!BIOSYM molecular_data 4
-
-!Date: Tue Jul 02 12:42:23 2013 Materials Studio Generated MDF file
-
-#topology
-
-@column 1 element
-@column 2 atom_type
-@column 3 charge_group
-@column 4 isotope
-@column 5 formal_charge
-@column 6 charge
-@column 7 switching_atom
-@column 8 oop_flag
-@column 9 chirality_flag
-@column 10 occupancy
-@column 11 xray_temp_factor
-@column 12 connections
-
-@molecule hydrogen
-
-HYDR_1:H1 H h1h 1 0 0 0.0000 0 0 8 1.0000 0.0000 H2
-HYDR_1:H2 H h1h 1 0 0 0.0000 0 0 8 1.0000 0.0000 H1
-
-!
-#symmetry
-@periodicity 3 xyz
-@group (P1)
-
-#end
diff --git a/tools/msi2lmp/test/in.PyAC_bulk-clayff b/tools/msi2lmp/test/in.PyAC_bulk-clayff
deleted file mode 100644
index 1c6663a67951a2408ab53d985b94d432c8062dc4..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/in.PyAC_bulk-clayff
+++ /dev/null
@@ -1,15 +0,0 @@
-log log.PyAC_bulk-clayff
-units real
-boundary p p p
-atom_style full
-pair_style lj/cut/coul/long 15.0
-pair_modify mix geometric
-bond_style harmonic
-kspace_style pppm 1.0e-5
-
-read_data PyAC_bulk-clayff.data
-
-thermo_style multi
-minimize 0.0 0.0 100 1000
-
-write_data PyAC_bulk-clayff.data2
diff --git a/tools/msi2lmp/test/in.benzene-class1 b/tools/msi2lmp/test/in.benzene-class1
deleted file mode 100644
index efbed114a64b32f5691c6a12816fd25104e4d493..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/in.benzene-class1
+++ /dev/null
@@ -1,15 +0,0 @@
-log log.benzene-class1
-units real
-atom_style full
-pair_style lj/cut/coul/cut 15.0
-bond_style harmonic
-angle_style harmonic
-dihedral_style harmonic
-improper_style cvff
-
-read_data benzene-class1.data
-
-thermo_style multi
-minimize 0.0 0.0 100 1000
-
-write_data benzene-class1.data2
diff --git a/tools/msi2lmp/test/in.benzene-class2a b/tools/msi2lmp/test/in.benzene-class2a
deleted file mode 100644
index a1b8e3ce1efc53b0b088922b0e66f55800a66811..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/in.benzene-class2a
+++ /dev/null
@@ -1,15 +0,0 @@
-log log.benzene-class2a
-units real
-atom_style full
-pair_style lj/class2/coul/cut 15.0
-bond_style class2
-angle_style class2
-dihedral_style class2
-improper_style class2
-
-read_data benzene-class2a.data
-
-thermo_style multi
-minimize 0.0 0.0 100 1000
-
-write_data benzene-class2a.data2
diff --git a/tools/msi2lmp/test/in.benzene-class2b b/tools/msi2lmp/test/in.benzene-class2b
deleted file mode 100644
index 610a1d5f91c4650c5d62fe156edf2bdba18e4dcb..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/in.benzene-class2b
+++ /dev/null
@@ -1,15 +0,0 @@
-log log.benzene-class2b
-units real
-atom_style full
-pair_style lj/class2/coul/cut 15.0
-bond_style class2
-angle_style class2
-dihedral_style class2
-improper_style class2
-
-read_data benzene-class2b.data
-
-thermo_style multi
-minimize 0.0 0.0 100 1000
-
-write_data benzene-class2b.data2
diff --git a/tools/msi2lmp/test/in.crambin-class1 b/tools/msi2lmp/test/in.crambin-class1
deleted file mode 100644
index de915ffd7e113e9284c967d4f5e5871fde0007ae..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/in.crambin-class1
+++ /dev/null
@@ -1,16 +0,0 @@
-log log.crambin-class1
-units real
-boundary m m m
-atom_style full
-pair_style lj/cut/coul/cut 15.0
-bond_style harmonic
-angle_style harmonic
-dihedral_style harmonic
-improper_style cvff
-
-read_data crambin-class1.data
-
-thermo_style multi
-minimize 0.0 0.0 100 1000
-
-write_data crambin-class1.data2
diff --git a/tools/msi2lmp/test/in.ethane-class1 b/tools/msi2lmp/test/in.ethane-class1
deleted file mode 100644
index 962de2471636ad27a9d0fb31020d1f185fffa367..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/in.ethane-class1
+++ /dev/null
@@ -1,14 +0,0 @@
-log log.ethane-class1
-units real
-atom_style full
-pair_style lj/cut/coul/cut 15.0
-bond_style harmonic
-angle_style harmonic
-dihedral_style harmonic
-
-read_data ethane-class1.data
-
-thermo_style multi
-minimize 0.0 0.0 100 1000
-
-write_data ethane-class1.data2
diff --git a/tools/msi2lmp/test/in.ethane-class2a b/tools/msi2lmp/test/in.ethane-class2a
deleted file mode 100644
index 373d29c59be2d530d93d6f2eb017796ae0c96238..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/in.ethane-class2a
+++ /dev/null
@@ -1,15 +0,0 @@
-log log.ethane-class2a
-units real
-atom_style full
-pair_style lj/class2/coul/cut 15.0
-bond_style class2
-angle_style class2
-dihedral_style class2
-improper_style class2
-
-read_data ethane-class2a.data
-
-thermo_style multi
-minimize 0.0 0.0 100 1000
-
-write_data ethane-class2a.data2
diff --git a/tools/msi2lmp/test/in.ethane-class2b b/tools/msi2lmp/test/in.ethane-class2b
deleted file mode 100644
index c78f41d5ee8256544d7a8127e540263a62da2220..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/in.ethane-class2b
+++ /dev/null
@@ -1,15 +0,0 @@
-log log.ethane-class2b
-units real
-atom_style full
-pair_style lj/class2/coul/cut 15.0
-bond_style class2
-angle_style class2
-dihedral_style class2
-improper_style class2
-
-read_data ethane-class2b.data
-
-thermo_style multi
-minimize 0.0 0.0 100 1000
-
-write_data ethane-class2b.data2
diff --git a/tools/msi2lmp/test/in.ethane-oplsaa b/tools/msi2lmp/test/in.ethane-oplsaa
deleted file mode 100644
index b2611906bf08b3744a5502e843f73765a5dbf8f4..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/in.ethane-oplsaa
+++ /dev/null
@@ -1,14 +0,0 @@
-log log.ethane-oplsaa
-units real
-atom_style full
-pair_style lj/cut/coul/cut 15.0
-bond_style harmonic
-angle_style harmonic
-dihedral_style opls
-
-read_data ethane-oplsaa.data
-
-thermo_style multi
-minimize 0.0 0.0 100 1000
-
-write_data ethane-oplsaa.data2
diff --git a/tools/msi2lmp/test/in.h2-h2o-class1 b/tools/msi2lmp/test/in.h2-h2o-class1
deleted file mode 100644
index 422745481a36d836972746d337b0166ad9d9e9bb..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/in.h2-h2o-class1
+++ /dev/null
@@ -1,13 +0,0 @@
-log log.h2-h2o-class1
-units real
-atom_style full
-pair_style lj/cut/coul/cut 15.0
-bond_style harmonic
-angle_style harmonic
-
-read_data h2-h2o-class1.data
-
-thermo_style multi
-minimize 0.0 0.0 100 1000
-
-write_data h2-h2o-class1.data2
diff --git a/tools/msi2lmp/test/in.h2-h2o-class2b b/tools/msi2lmp/test/in.h2-h2o-class2b
deleted file mode 100644
index d7d6b23c15e24cefaddc83987b803733e512ca5d..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/in.h2-h2o-class2b
+++ /dev/null
@@ -1,13 +0,0 @@
-log log.h2-h2o-class2b
-units real
-atom_style full
-pair_style lj/class2/coul/cut 15.0
-bond_style class2
-angle_style class2
-
-read_data h2-h2o-class2b.data
-
-thermo_style multi
-minimize 0.0 0.0 100 1000
-
-write_data h2-h2o-class2b.data2
diff --git a/tools/msi2lmp/test/in.hydrogen-class1 b/tools/msi2lmp/test/in.hydrogen-class1
deleted file mode 100644
index db828281380a1b03eb599d5e38d36da2bc871854..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/in.hydrogen-class1
+++ /dev/null
@@ -1,12 +0,0 @@
-log log.hydrogen-class1
-units real
-atom_style full
-pair_style lj/cut/coul/cut 15.0
-bond_style harmonic
-
-read_data hydrogen-class1.data
-
-thermo_style multi
-minimize 0.0 0.0 100 1000
-
-write_data hydrogen-class1.data2
diff --git a/tools/msi2lmp/test/in.hydrogen-class2a b/tools/msi2lmp/test/in.hydrogen-class2a
deleted file mode 100644
index f2863a78fef3afaabc200a8c9ae9ff6e494f54f1..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/in.hydrogen-class2a
+++ /dev/null
@@ -1,12 +0,0 @@
-log log.hydrogen-class2a
-units real
-atom_style full
-pair_style lj/class2/coul/cut 15.0
-bond_style class2
-
-read_data hydrogen-class2a.data
-
-thermo_style multi
-minimize 0.0 0.0 100 1000
-
-write_data hydrogen-class2a.data2
diff --git a/tools/msi2lmp/test/in.naphthalene-class1 b/tools/msi2lmp/test/in.naphthalene-class1
deleted file mode 100644
index e64529f6dcc982cd999907d40254dab4a9b0d29a..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/in.naphthalene-class1
+++ /dev/null
@@ -1,15 +0,0 @@
-log log.naphthalene-class1
-units real
-atom_style full
-pair_style lj/cut/coul/cut 15.0
-bond_style harmonic
-angle_style harmonic
-dihedral_style harmonic
-improper_style cvff
-
-read_data naphthalene-class1.data
-
-thermo_style multi
-minimize 0.0 0.0 100 1000
-
-write_data naphthalene-class1.data2
diff --git a/tools/msi2lmp/test/in.naphthalene-class2a b/tools/msi2lmp/test/in.naphthalene-class2a
deleted file mode 100644
index 224c6fd29c44a79f80bf9585b657e2b01155e662..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/in.naphthalene-class2a
+++ /dev/null
@@ -1,15 +0,0 @@
-log log.naphthalene-class2a
-units real
-atom_style full
-pair_style lj/class2/coul/cut 15.0
-bond_style class2
-angle_style class2
-dihedral_style class2
-improper_style class2
-
-read_data naphthalene-class2a.data
-
-thermo_style multi
-minimize 0.0 0.0 100 1000
-
-write_data naphthalene-class2a.data2
diff --git a/tools/msi2lmp/test/in.naphthalene-class2b b/tools/msi2lmp/test/in.naphthalene-class2b
deleted file mode 100644
index c0fdb84af73bac66e45c42a002666c479019e308..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/in.naphthalene-class2b
+++ /dev/null
@@ -1,15 +0,0 @@
-log log.naphthalene-class2b
-units real
-atom_style full
-pair_style lj/class2/coul/cut 15.0
-bond_style class2
-angle_style class2
-dihedral_style class2
-improper_style class2
-
-read_data naphthalene-class2b.data
-
-thermo_style multi
-minimize 0.0 0.0 100 1000
-
-write_data naphthalene-class2b.data2
diff --git a/tools/msi2lmp/test/in.nylon-class1 b/tools/msi2lmp/test/in.nylon-class1
deleted file mode 100644
index 15f49ab02a20cf3991c9a5751ecdec08a40dc635..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/in.nylon-class1
+++ /dev/null
@@ -1,16 +0,0 @@
-log log.nylon-class1
-units real
-boundary m m m
-atom_style full
-pair_style lj/cut/coul/cut 15.0
-bond_style harmonic
-angle_style harmonic
-dihedral_style harmonic
-improper_style cvff
-
-read_data nylon-class1.data
-
-thermo_style multi
-minimize 0.0 0.0 100 1000
-
-write_data nylon-class1.data2
diff --git a/tools/msi2lmp/test/in.phen3_cff97-class1 b/tools/msi2lmp/test/in.phen3_cff97-class1
deleted file mode 100644
index 48eedc7d479b53df3d1648efff1d7d4c81bbd850..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/in.phen3_cff97-class1
+++ /dev/null
@@ -1,16 +0,0 @@
-log log.phen3_cff97-class1
-boundary m m m
-units real
-atom_style full
-pair_style lj/cut/coul/cut 15.0
-bond_style harmonic
-angle_style harmonic
-dihedral_style harmonic
-improper_style cvff
-
-read_data phen3_cff97-class1.data
-
-thermo_style multi
-minimize 0.0 0.0 100 1000
-
-write_data phen3_cff97-class1.data2
diff --git a/tools/msi2lmp/test/in.water-class1 b/tools/msi2lmp/test/in.water-class1
deleted file mode 100644
index 1c445feb41bea35f8de1c08a6b7b68ca1f2955b0..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/in.water-class1
+++ /dev/null
@@ -1,13 +0,0 @@
-log log.water-class1
-units real
-atom_style full
-pair_style lj/cut/coul/cut 15.0
-bond_style harmonic
-angle_style harmonic
-
-read_data water-class1.data
-
-thermo_style multi
-minimize 0.0 0.0 100 1000
-
-write_data water-class1.data2
diff --git a/tools/msi2lmp/test/in.water-class2b b/tools/msi2lmp/test/in.water-class2b
deleted file mode 100644
index 7c516d3826eaba15c29651cb2f20cecca78de0b1..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/in.water-class2b
+++ /dev/null
@@ -1,13 +0,0 @@
-log log.water-class2b
-units real
-atom_style full
-pair_style lj/class2/coul/cut 15.0
-bond_style class2
-angle_style class2
-
-read_data water-class2b.data
-
-thermo_style multi
-minimize 0.0 0.0 100 1000
-
-write_data water-class2b.data2
diff --git a/tools/msi2lmp/test/naphthalene-class1.car b/tools/msi2lmp/test/naphthalene-class1.car
deleted file mode 100644
index 6fd108a51c0c09a5ce3a2d2ea5356f0dbd5f68b1..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/naphthalene-class1.car
+++ /dev/null
@@ -1,25 +0,0 @@
-!BIOSYM archive 3
-PBC=ON
-Materials Studio Generated CAR File
-!DATE Tue Jul 02 12:43:30 2013
-PBC 20.0000 20.0000 20.0000 90.0000 90.0000 90.0000 (P1)
-H1 6.500000000 -9.500000000 -10.000000000 NAPH 1 h H 0.132
-C2 7.599900000 -9.500000000 -10.000000000 NAPH 1 cp C -0.128
-C3 8.288980000 -8.262840000 -10.000000000 NAPH 1 cp C -0.127
-C4 9.661860000 -8.228710000 -10.001500000 NAPH 1 cp C -0.117
-C5 10.406020000 -9.440000000 -10.006040000 NAPH 1 cp C -0.037
-C6 9.719960000 -10.680950000 -10.004000000 NAPH 1 cp C -0.036
-C7 8.297670000 -10.682850000 -10.001160000 NAPH 1 cp C -0.117
-H8 7.705780000 -7.329930000 -9.996380000 NAPH 1 h H 0.131
-H9 10.206130000 -7.272850000 -10.002830000 NAPH 1 h H 0.133
-H10 7.770540000 -11.648530000 -10.000400000 NAPH 1 h H 0.132
-C11 11.828680000 -9.441740000 -10.010130000 NAPH 1 cp C -0.119
-C12 12.527620000 -10.622850000 -10.015250000 NAPH 1 cp C -0.127
-C13 11.844840000 -11.863540000 -10.015940000 NAPH 1 cp C -0.127
-C14 10.470950000 -11.888220000 -10.009030000 NAPH 1 cp C -0.118
-H15 12.355170000 -8.475370000 -10.009670000 NAPH 1 h H 0.132
-H16 13.627550000 -10.611020000 -10.018380000 NAPH 1 h H 0.131
-H17 12.414260000 -12.804680000 -10.020060000 NAPH 1 h H 0.133
-H18 9.938140000 -12.850570000 -10.009550000 NAPH 1 h H 0.131
-end
-end
diff --git a/tools/msi2lmp/test/naphthalene-class1.mdf b/tools/msi2lmp/test/naphthalene-class1.mdf
deleted file mode 100644
index aa5905e0b7aa2920cae6ccdc0266de0be59a3f68..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/naphthalene-class1.mdf
+++ /dev/null
@@ -1,46 +0,0 @@
-!BIOSYM molecular_data 4
-
-!Date: Tue Jul 02 12:43:30 2013 Materials Studio Generated MDF file
-
-#topology
-
-@column 1 element
-@column 2 atom_type
-@column 3 charge_group
-@column 4 isotope
-@column 5 formal_charge
-@column 6 charge
-@column 7 switching_atom
-@column 8 oop_flag
-@column 9 chirality_flag
-@column 10 occupancy
-@column 11 xray_temp_factor
-@column 12 connections
-
-@molecule naphthalene
-
-NAPH_1:H1 H h 1 0 0 0.1320 0 0 8 1.0000 0.0000 C2
-NAPH_1:C2 C cp 1 0 0 -0.1280 0 0 8 1.0000 0.0000 H1 C3/1.5 C7/1.5
-NAPH_1:C3 C cp 1 0 0 -0.1270 0 0 8 1.0000 0.0000 C2/1.5 C4/1.5 H8
-NAPH_1:C4 C cp 1 0 0 -0.1170 0 0 8 1.0000 0.0000 C3/1.5 C5/1.5 H9
-NAPH_1:C5 C cp 1 0 0 -0.0370 0 0 8 1.0000 0.0000 C4/1.5 C6/1.5 C11/1.5
-NAPH_1:C6 C cp 1 0 0 -0.0360 0 0 8 1.0000 0.0000 C5/1.5 C7/1.5 C14/1.5
-NAPH_1:C7 C cp 1 0 0 -0.1170 0 0 8 1.0000 0.0000 C2/1.5 C6/1.5 H10
-NAPH_1:H8 H h 1 0 0 0.1310 0 0 8 1.0000 0.0000 C3
-NAPH_1:H9 H h 1 0 0 0.1330 0 0 8 1.0000 0.0000 C4
-NAPH_1:H10 H h 1 0 0 0.1320 0 0 8 1.0000 0.0000 C7
-NAPH_1:C11 C cp 1 0 0 -0.1190 0 0 8 1.0000 0.0000 C5/1.5 C12/1.5 H15
-NAPH_1:C12 C cp 1 0 0 -0.1270 0 0 8 1.0000 0.0000 C11/1.5 C13/1.5 H16
-NAPH_1:C13 C cp 1 0 0 -0.1270 0 0 8 1.0000 0.0000 C12/1.5 C14/1.5 H17
-NAPH_1:C14 C cp 1 0 0 -0.1180 0 0 8 1.0000 0.0000 C6/1.5 C13/1.5 H18
-NAPH_1:H15 H h 1 0 0 0.1320 0 0 8 1.0000 0.0000 C11
-NAPH_1:H16 H h 1 0 0 0.1310 0 0 8 1.0000 0.0000 C12
-NAPH_1:H17 H h 1 0 0 0.1330 0 0 8 1.0000 0.0000 C13
-NAPH_1:H18 H h 1 0 0 0.1310 0 0 8 1.0000 0.0000 C14
-
-!
-#symmetry
-@periodicity 3 xyz
-@group (P1)
-
-#end
diff --git a/tools/msi2lmp/test/naphthalene-class2a.car b/tools/msi2lmp/test/naphthalene-class2a.car
deleted file mode 100644
index 7de0c1e7c86ae97eeddaa4c734344064fbe7fabf..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/naphthalene-class2a.car
+++ /dev/null
@@ -1,25 +0,0 @@
-!BIOSYM archive 3
-PBC=ON
-Materials Studio Generated CAR File
-!DATE Tue Jul 02 12:43:30 2013
-PBC 20.0000 20.0000 20.0000 90.0000 90.0000 90.0000 (P1)
-H1 6.500000000 -9.500000000 -10.000000000 NAPH 1 h1 H 0.132
-C2 7.599900000 -9.500000000 -10.000000000 NAPH 1 c3a C -0.128
-C3 8.288980000 -8.262840000 -10.000000000 NAPH 1 c3a C -0.127
-C4 9.661860000 -8.228710000 -10.001500000 NAPH 1 c3a C -0.117
-C5 10.406020000 -9.440000000 -10.006040000 NAPH 1 c3a C -0.037
-C6 9.719960000 -10.680950000 -10.004000000 NAPH 1 c3a C -0.036
-C7 8.297670000 -10.682850000 -10.001160000 NAPH 1 c3a C -0.117
-H8 7.705780000 -7.329930000 -9.996380000 NAPH 1 h1 H 0.131
-H9 10.206130000 -7.272850000 -10.002830000 NAPH 1 h1 H 0.133
-H10 7.770540000 -11.648530000 -10.000400000 NAPH 1 h1 H 0.132
-C11 11.828680000 -9.441740000 -10.010130000 NAPH 1 c3a C -0.119
-C12 12.527620000 -10.622850000 -10.015250000 NAPH 1 c3a C -0.127
-C13 11.844840000 -11.863540000 -10.015940000 NAPH 1 c3a C -0.127
-C14 10.470950000 -11.888220000 -10.009030000 NAPH 1 c3a C -0.118
-H15 12.355170000 -8.475370000 -10.009670000 NAPH 1 h1 H 0.132
-H16 13.627550000 -10.611020000 -10.018380000 NAPH 1 h1 H 0.131
-H17 12.414260000 -12.804680000 -10.020060000 NAPH 1 h1 H 0.133
-H18 9.938140000 -12.850570000 -10.009550000 NAPH 1 h1 H 0.131
-end
-end
diff --git a/tools/msi2lmp/test/naphthalene-class2a.mdf b/tools/msi2lmp/test/naphthalene-class2a.mdf
deleted file mode 100644
index 5f470fb5cb6abec8e1b3bd3cfe7bd174b299bad2..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/naphthalene-class2a.mdf
+++ /dev/null
@@ -1,46 +0,0 @@
-!BIOSYM molecular_data 4
-
-!Date: Tue Jul 02 12:43:30 2013 Materials Studio Generated MDF file
-
-#topology
-
-@column 1 element
-@column 2 atom_type
-@column 3 charge_group
-@column 4 isotope
-@column 5 formal_charge
-@column 6 charge
-@column 7 switching_atom
-@column 8 oop_flag
-@column 9 chirality_flag
-@column 10 occupancy
-@column 11 xray_temp_factor
-@column 12 connections
-
-@molecule naphthalene
-
-NAPH_1:H1 H h1 1 0 0 0.1320 0 0 8 1.0000 0.0000 C2
-NAPH_1:C2 C c3a 1 0 0 -0.1280 0 0 8 1.0000 0.0000 H1 C3/1.5 C7/1.5
-NAPH_1:C3 C c3a 1 0 0 -0.1270 0 0 8 1.0000 0.0000 C2/1.5 C4/1.5 H8
-NAPH_1:C4 C c3a 1 0 0 -0.1170 0 0 8 1.0000 0.0000 C3/1.5 C5/1.5 H9
-NAPH_1:C5 C c3a 1 0 0 -0.0370 0 0 8 1.0000 0.0000 C4/1.5 C6/1.5 C11/1.5
-NAPH_1:C6 C c3a 1 0 0 -0.0360 0 0 8 1.0000 0.0000 C5/1.5 C7/1.5 C14/1.5
-NAPH_1:C7 C c3a 1 0 0 -0.1170 0 0 8 1.0000 0.0000 C2/1.5 C6/1.5 H10
-NAPH_1:H8 H h1 1 0 0 0.1310 0 0 8 1.0000 0.0000 C3
-NAPH_1:H9 H h1 1 0 0 0.1330 0 0 8 1.0000 0.0000 C4
-NAPH_1:H10 H h1 1 0 0 0.1320 0 0 8 1.0000 0.0000 C7
-NAPH_1:C11 C c3a 1 0 0 -0.1190 0 0 8 1.0000 0.0000 C5/1.5 C12/1.5 H15
-NAPH_1:C12 C c3a 1 0 0 -0.1270 0 0 8 1.0000 0.0000 C11/1.5 C13/1.5 H16
-NAPH_1:C13 C c3a 1 0 0 -0.1270 0 0 8 1.0000 0.0000 C12/1.5 C14/1.5 H17
-NAPH_1:C14 C c3a 1 0 0 -0.1180 0 0 8 1.0000 0.0000 C6/1.5 C13/1.5 H18
-NAPH_1:H15 H h1 1 0 0 0.1320 0 0 8 1.0000 0.0000 C11
-NAPH_1:H16 H h1 1 0 0 0.1310 0 0 8 1.0000 0.0000 C12
-NAPH_1:H17 H h1 1 0 0 0.1330 0 0 8 1.0000 0.0000 C13
-NAPH_1:H18 H h1 1 0 0 0.1310 0 0 8 1.0000 0.0000 C14
-
-!
-#symmetry
-@periodicity 3 xyz
-@group (P1)
-
-#end
diff --git a/tools/msi2lmp/test/naphthalene-class2b.car b/tools/msi2lmp/test/naphthalene-class2b.car
deleted file mode 100644
index 6fd108a51c0c09a5ce3a2d2ea5356f0dbd5f68b1..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/naphthalene-class2b.car
+++ /dev/null
@@ -1,25 +0,0 @@
-!BIOSYM archive 3
-PBC=ON
-Materials Studio Generated CAR File
-!DATE Tue Jul 02 12:43:30 2013
-PBC 20.0000 20.0000 20.0000 90.0000 90.0000 90.0000 (P1)
-H1 6.500000000 -9.500000000 -10.000000000 NAPH 1 h H 0.132
-C2 7.599900000 -9.500000000 -10.000000000 NAPH 1 cp C -0.128
-C3 8.288980000 -8.262840000 -10.000000000 NAPH 1 cp C -0.127
-C4 9.661860000 -8.228710000 -10.001500000 NAPH 1 cp C -0.117
-C5 10.406020000 -9.440000000 -10.006040000 NAPH 1 cp C -0.037
-C6 9.719960000 -10.680950000 -10.004000000 NAPH 1 cp C -0.036
-C7 8.297670000 -10.682850000 -10.001160000 NAPH 1 cp C -0.117
-H8 7.705780000 -7.329930000 -9.996380000 NAPH 1 h H 0.131
-H9 10.206130000 -7.272850000 -10.002830000 NAPH 1 h H 0.133
-H10 7.770540000 -11.648530000 -10.000400000 NAPH 1 h H 0.132
-C11 11.828680000 -9.441740000 -10.010130000 NAPH 1 cp C -0.119
-C12 12.527620000 -10.622850000 -10.015250000 NAPH 1 cp C -0.127
-C13 11.844840000 -11.863540000 -10.015940000 NAPH 1 cp C -0.127
-C14 10.470950000 -11.888220000 -10.009030000 NAPH 1 cp C -0.118
-H15 12.355170000 -8.475370000 -10.009670000 NAPH 1 h H 0.132
-H16 13.627550000 -10.611020000 -10.018380000 NAPH 1 h H 0.131
-H17 12.414260000 -12.804680000 -10.020060000 NAPH 1 h H 0.133
-H18 9.938140000 -12.850570000 -10.009550000 NAPH 1 h H 0.131
-end
-end
diff --git a/tools/msi2lmp/test/naphthalene-class2b.mdf b/tools/msi2lmp/test/naphthalene-class2b.mdf
deleted file mode 100644
index aa5905e0b7aa2920cae6ccdc0266de0be59a3f68..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/naphthalene-class2b.mdf
+++ /dev/null
@@ -1,46 +0,0 @@
-!BIOSYM molecular_data 4
-
-!Date: Tue Jul 02 12:43:30 2013 Materials Studio Generated MDF file
-
-#topology
-
-@column 1 element
-@column 2 atom_type
-@column 3 charge_group
-@column 4 isotope
-@column 5 formal_charge
-@column 6 charge
-@column 7 switching_atom
-@column 8 oop_flag
-@column 9 chirality_flag
-@column 10 occupancy
-@column 11 xray_temp_factor
-@column 12 connections
-
-@molecule naphthalene
-
-NAPH_1:H1 H h 1 0 0 0.1320 0 0 8 1.0000 0.0000 C2
-NAPH_1:C2 C cp 1 0 0 -0.1280 0 0 8 1.0000 0.0000 H1 C3/1.5 C7/1.5
-NAPH_1:C3 C cp 1 0 0 -0.1270 0 0 8 1.0000 0.0000 C2/1.5 C4/1.5 H8
-NAPH_1:C4 C cp 1 0 0 -0.1170 0 0 8 1.0000 0.0000 C3/1.5 C5/1.5 H9
-NAPH_1:C5 C cp 1 0 0 -0.0370 0 0 8 1.0000 0.0000 C4/1.5 C6/1.5 C11/1.5
-NAPH_1:C6 C cp 1 0 0 -0.0360 0 0 8 1.0000 0.0000 C5/1.5 C7/1.5 C14/1.5
-NAPH_1:C7 C cp 1 0 0 -0.1170 0 0 8 1.0000 0.0000 C2/1.5 C6/1.5 H10
-NAPH_1:H8 H h 1 0 0 0.1310 0 0 8 1.0000 0.0000 C3
-NAPH_1:H9 H h 1 0 0 0.1330 0 0 8 1.0000 0.0000 C4
-NAPH_1:H10 H h 1 0 0 0.1320 0 0 8 1.0000 0.0000 C7
-NAPH_1:C11 C cp 1 0 0 -0.1190 0 0 8 1.0000 0.0000 C5/1.5 C12/1.5 H15
-NAPH_1:C12 C cp 1 0 0 -0.1270 0 0 8 1.0000 0.0000 C11/1.5 C13/1.5 H16
-NAPH_1:C13 C cp 1 0 0 -0.1270 0 0 8 1.0000 0.0000 C12/1.5 C14/1.5 H17
-NAPH_1:C14 C cp 1 0 0 -0.1180 0 0 8 1.0000 0.0000 C6/1.5 C13/1.5 H18
-NAPH_1:H15 H h 1 0 0 0.1320 0 0 8 1.0000 0.0000 C11
-NAPH_1:H16 H h 1 0 0 0.1310 0 0 8 1.0000 0.0000 C12
-NAPH_1:H17 H h 1 0 0 0.1330 0 0 8 1.0000 0.0000 C13
-NAPH_1:H18 H h 1 0 0 0.1310 0 0 8 1.0000 0.0000 C14
-
-!
-#symmetry
-@periodicity 3 xyz
-@group (P1)
-
-#end
diff --git a/tools/msi2lmp/test/nylon-class1.car b/tools/msi2lmp/test/nylon-class1.car
deleted file mode 100644
index 824666b24fe1d8cf9c04a373f0a4827dab71998d..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/nylon-class1.car
+++ /dev/null
@@ -1,124 +0,0 @@
-!BIOSYM archive 3
-PBC=OFF
-input file for discover
-!DATE Mon Jul 14 17:01:24 1997
-C 1.493000031 20.593999863 -0.449999988 MOL 1 c2 C 0.220
-C1 2.328000069 19.871000290 0.623000026 MOL 1 c2 C -0.200
-C2 2.887000084 20.902999878 1.621000051 MOL 1 c2 C -0.200
-C3 3.533999920 20.169000626 2.809999943 MOL 1 c2 C -0.200
-C4 4.085000038 21.201000214 3.812999964 MOL 1 c2 C -0.200
-C5 4.731999874 20.466999054 5.001999855 MOL 1 c2 C 0.020
-N 5.270999908 21.479000092 5.985000134 MOL 1 n N -0.500
-C6 6.477000237 21.142000198 6.829999924 MOL 1 c' C 0.380
-O 7.435999870 22.232000351 7.244999886 MOL 1 o' O -0.380
-C7 6.728000164 19.687000275 7.267000198 MOL 1 c2 C -0.200
-C8 7.763999939 19.665000916 8.406999588 MOL 1 c2 C -0.200
-C9 7.464000225 18.486000061 9.350999832 MOL 1 c2 C -0.200
-C10 8.416000366 18.541000366 10.560999870 MOL 1 c2 C -0.200
-C11 8.112999916 17.364999771 11.506999969 MOL 1 c' C 0.380
-O1 6.711999893 16.809000015 11.597000122 MOL 1 o' O -0.380
-HC1 2.111000061 20.704999924 -1.401000023 MOL 1 h H 0.100
-HC2 1.195999980 21.625999451 -0.067000002 MOL 1 h H 0.100
-H11 3.191999912 19.319000244 0.125000000 MOL 1 h H 0.100
-H12 1.669999957 19.124000549 1.179000020 MOL 1 h H 0.100
-H21 3.670000076 21.548999786 1.101999998 MOL 1 h H 0.100
-H22 2.039000034 21.563999176 1.998999953 MOL 1 h H 0.100
-H31 4.388000011 19.513999939 2.434000015 MOL 1 h H 0.100
-H32 2.753999949 19.517999649 3.325999975 MOL 1 h H 0.100
-H41 4.866000175 21.853000641 3.298000097 MOL 1 h H 0.100
-H42 3.232000113 21.857000351 4.190000057 MOL 1 h H 0.100
-H51 5.585000038 19.811000824 4.625999928 MOL 1 h H 0.100
-H52 3.951999903 19.815999985 5.518000126 MOL 1 h H 0.100
-HN 4.782000065 22.469999313 6.085999966 MOL 1 hn H 0.280
-H71 7.124000072 19.086999893 6.382999897 MOL 1 h H 0.100
-H72 5.751999855 19.225000381 7.632999897 MOL 1 h H 0.100
-H81 8.809000015 19.542999268 7.967999935 MOL 1 h H 0.100
-H82 7.709000111 20.642000198 8.989999771 MOL 1 h H 0.100
-H91 7.614999771 17.503000259 8.793999672 MOL 1 h H 0.100
-H92 6.385000229 18.555000305 9.713999748 MOL 1 h H 0.100
-H101 9.494999886 18.468999863 10.199000359 MOL 1 h H 0.100
-H102 8.267000198 19.524000168 11.118000031 MOL 1 h H 0.100
-N1 9.217000008 16.766000748 12.345000267 MOL 1 n N -0.500
-C12 8.902999878 16.179000854 13.701000214 MOL 1 c2 C 0.020
-C13 9.892000198 15.039999962 14.008999825 MOL 1 c2 C -0.200
-C14 9.138999939 13.871000290 14.671999931 MOL 1 c2 C -0.200
-C15 10.074000359 12.652999878 14.779999733 MOL 1 c2 C -0.200
-C16 9.317999840 11.480999947 15.434000015 MOL 1 c2 C -0.200
-C17 10.253000259 10.262000084 15.543000221 MOL 1 c2 C 0.020
-N2 9.512000084 9.114000320 16.184000015 MOL 1 n N -0.500
-C18 10.263999939 8.095999718 17.007999420 MOL 1 c' C 0.380
-O2 11.720000267 8.319999695 17.337999344 MOL 1 o' O -0.380
-C19 9.545000076 6.831999779 17.513000488 MOL 1 c2 C -0.200
-C20 10.385999680 6.170000076 18.621000290 MOL 1 c2 C -0.200
-C21 9.451999664 5.482999802 19.634000778 MOL 1 c2 C -0.200
-C22 10.281999588 4.934999943 20.809999466 MOL 1 c2 C -0.200
-H221 10.808575630 5.755126953 21.298067093 MOL 1 h H 0.100
-H222 11.006152153 4.209916592 20.438573837 MOL 1 h H 0.100
-C23 9.347999573 4.250999928 21.825000763 MOL 1 c' C 0.380
-O3 9.854000092 3.098999977 22.659999847 MOL 1 o' O -0.380
-H1 10.260000229 16.757999420 11.965000153 MOL 1 hn H 0.280
-H121 8.998000145 16.989000320 14.496999741 MOL 1 h H 0.100
-H122 7.839000225 15.769000053 13.699999809 MOL 1 h H 0.100
-H131 10.701999664 15.418999672 14.715999603 MOL 1 h H 0.100
-H132 10.373000145 14.680000305 13.039999962 MOL 1 h H 0.100
-H141 8.796999931 14.180999756 15.713999748 MOL 1 h H 0.100
-H142 8.229999542 13.597000122 14.039999962 MOL 1 h H 0.100
-H151 10.979000092 12.923000336 15.418000221 MOL 1 h H 0.100
-H152 10.421999931 12.345999718 13.739000320 MOL 1 h H 0.100
-H161 8.970999718 11.786999702 16.475999832 MOL 1 h H 0.100
-H162 8.413000107 11.208999634 14.796999931 MOL 1 h H 0.100
-H171 11.159000397 10.532999992 16.180000305 MOL 1 h H 0.100
-H172 10.600999832 9.956000328 14.501000404 MOL 1 h H 0.100
-H2 8.413999557 9.017000198 16.048999786 MOL 1 hn H 0.280
-H191 9.411000252 6.098999977 16.649999619 MOL 1 h H 0.100
-H192 8.522999763 7.116000175 17.930999756 MOL 1 h H 0.100
-H201 11.081000328 5.394000053 18.159000397 MOL 1 h H 0.100
-H202 11.005000114 6.965000153 19.155000687 MOL 1 h H 0.100
-H211 8.904000282 4.623000145 19.124000549 MOL 1 h H 0.100
-H212 8.692000389 6.237999916 20.024999619 MOL 1 h H 0.100
-N3 7.925000191 4.731999874 21.985000610 MOL 1 n N -0.500
-C24 7.053999901 4.160999775 23.077999115 MOL 1 c2 C 0.020
-C25 6.034999847 5.223000050 23.531999588 MOL 1 c2 C -0.200
-C26 5.895999908 5.179999828 25.065000534 MOL 1 c2 C -0.200
-C27 5.052000046 6.377999783 25.538000107 MOL 1 c2 C -0.200
-C28 4.921000004 6.340000153 27.072000504 MOL 1 c2 C -0.200
-C29 4.077000141 7.538000107 27.545999527 MOL 1 c2 C 0.020
-N4 3.948999882 7.500999928 29.049999237 MOL 1 n N -0.500
-C30 2.717999935 8.065999985 29.716999054 MOL 1 c' C 0.380
-O4 1.600000024 8.638999939 28.878000259 MOL 1 o' O -0.380
-C31 2.601000071 8.059000015 31.252000809 MOL 1 c2 C -0.200
-C32 1.139000058 8.319000244 31.658000946 MOL 1 c2 C -0.200
-C33 0.828000009 7.570000172 32.967998505 MOL 1 c2 C -0.200
-C34 -0.667999983 7.721000195 33.304000854 MOL 1 c2 C -0.200
-C35 -0.978999972 6.969999790 34.611000061 MOL 1 c' C 0.450
-O5 -2.085999966 7.455999851 35.515998840 MOL 1 o- O -0.500
-H3 7.519999981 5.506000042 21.299999237 MOL 1 hn H 0.280
-H241 6.498000145 3.246999979 22.683000565 MOL 1 h H 0.100
-H242 7.703999996 3.855999947 23.962999344 MOL 1 h H 0.100
-H251 5.022999763 5.008999825 23.052999496 MOL 1 h H 0.100
-H252 6.395999908 6.256000042 23.211999893 MOL 1 h H 0.100
-H261 5.383999825 4.209000111 25.372999191 MOL 1 h H 0.100
-H262 6.929999828 5.231999874 25.541999817 MOL 1 h H 0.100
-H271 4.014999866 6.322000027 25.068000793 MOL 1 h H 0.100
-H272 5.559999943 7.348999977 25.224000931 MOL 1 h H 0.100
-H281 4.413000107 5.369999886 27.386999130 MOL 1 h H 0.100
-H282 5.958000183 6.395999908 27.544000626 MOL 1 h H 0.100
-H291 3.039999962 7.482999802 27.075000763 MOL 1 h H 0.100
-H292 4.585000038 8.508999825 27.232000351 MOL 1 h H 0.100
-H4 4.760000229 7.059000015 29.665000916 MOL 1 hn H 0.280
-H311 3.266999960 8.875000000 31.687999725 MOL 1 h H 0.100
-H312 2.931999922 7.044000149 31.653999329 MOL 1 h H 0.100
-H321 0.980000019 9.437000275 31.813999176 MOL 1 h H 0.100
-H322 0.442999989 7.947999954 30.834999084 MOL 1 h H 0.100
-H331 1.452999949 8.008000374 33.813999176 MOL 1 h H 0.100
-H332 1.078999996 6.465000153 32.842998505 MOL 1 h H 0.100
-H341 -0.919000030 8.826000214 33.431999207 MOL 1 h H 0.100
-H342 -1.294000030 7.285999775 32.457000732 MOL 1 h H 0.100
-O6 -0.179000005 5.745999813 34.987998962 MOL 1 o- O -0.500
-N5 0.250000000 19.790000916 -0.746999979 MOL 1 n4 N -0.500
-HN51 0.118000001 19.704999924 -1.845999956 MOL 1 hn H 0.360
-HN52 -0.634000003 20.298000336 -0.307000011 MOL 1 hn H 0.360
-H53 0.349999994 18.775999069 -0.307000011 MOL 1 hn H 0.360
-end
-end
-
diff --git a/tools/msi2lmp/test/nylon-class1.mdf b/tools/msi2lmp/test/nylon-class1.mdf
deleted file mode 100644
index 38e189834b7de04c5aacb236d926ce1c24ad1a43..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/nylon-class1.mdf
+++ /dev/null
@@ -1,142 +0,0 @@
-!BIOSYM molecular_data 4
-
-!DATE: Mon Jul 14 17:01:24 1997 INSIGHT generated molecular data file
-
-#topology
-
-@column 1 element
-@column 2 atom_type cvff
-@column 3 charge_group cvff
-@column 4 isotope
-@column 5 formal_charge
-@column 6 charge cvff
-@column 7 switching_atom cvff
-@column 8 oop_flag cvff
-@column 9 chirality_flag
-@column 10 occupancy
-@column 11 xray_temp_factor
-@column 12 connections
-
-@molecule NYLON2
-
-MOL_1:C C c2 MOL 0 0 0.2200 0 0 8 1.0000 0.0000 C1 HC1 HC2 N5
-MOL_1:C1 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C C2 H11 H12
-MOL_1:C2 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C1 C3 H21 H22
-MOL_1:C3 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C2 C4 H31 H32
-MOL_1:C4 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C3 C5 H41 H42
-MOL_1:C5 C c2 MOL 0 0 0.0200 0 0 8 1.0000 0.0000 C4 N H51 H52
-MOL_1:N N n MOL 0 0 -0.5000 0 1 8 1.0000 0.0000 C5 C6 HN
-MOL_1:C6 C c' MOL 0 0 0.3800 0 1 8 1.0000 0.0000 N O/2.0 C7
-MOL_1:O O o' MOL 0 0 -0.3800 0 0 8 1.0000 0.0000 C6/2.0
-MOL_1:C7 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C6 C8 H71 H72
-MOL_1:C8 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C7 C9 H81 H82
-MOL_1:C9 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C8 C10 H91 H92
-MOL_1:C10 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C9 C11 H101 H102
-MOL_1:C11 C c' MOL 0 0 0.3800 0 1 8 1.0000 0.0000 C10 O1/2.0 N1/1.5
-MOL_1:O1 O o' MOL 0 0 -0.3800 0 0 8 1.0000 0.0000 C11/2.0
-MOL_1:HC1 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C
-MOL_1:HC2 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C
-MOL_1:H11 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C1
-MOL_1:H12 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C1
-MOL_1:H21 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C2
-MOL_1:H22 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C2
-MOL_1:H31 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C3
-MOL_1:H32 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C3
-MOL_1:H41 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C4
-MOL_1:H42 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C4
-MOL_1:H51 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C5
-MOL_1:H52 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C5
-MOL_1:HN H hn MOL 0 0 0.2800 0 0 8 1.0000 0.0000 N
-MOL_1:H71 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C7
-MOL_1:H72 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C7
-MOL_1:H81 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C8
-MOL_1:H82 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C8
-MOL_1:H91 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C9
-MOL_1:H92 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C9
-MOL_1:H101 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C10
-MOL_1:H102 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C10
-MOL_1:N1 N n MOL 0 0 -0.5000 0 1 8 1.0000 0.0000 C11/1.5 C12 H1
-MOL_1:C12 C c2 MOL 0 0 0.0200 0 0 8 1.0000 0.0000 N1 C13 H121 H122
-MOL_1:C13 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C12 C14 H131 H132
-MOL_1:C14 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C13 C15 H141 H142
-MOL_1:C15 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C14 C16 H151 H152
-MOL_1:C16 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C15 C17 H161 H162
-MOL_1:C17 C c2 MOL 0 0 0.0200 0 0 8 1.0000 0.0000 C16 N2 H171 H172
-MOL_1:N2 N n MOL 0 0 -0.5000 0 1 8 1.0000 0.0000 C17 C18 H2
-MOL_1:C18 C c' MOL 0 0 0.3800 0 1 8 1.0000 0.0000 N2 O2/2.0 C19
-MOL_1:O2 O o' MOL 0 0 -0.3800 0 0 8 1.0000 0.0000 C18/2.0
-MOL_1:C19 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C18 C20 H191 H192
-MOL_1:C20 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C19 C21 H201 H202
-MOL_1:C21 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C20 C22 H211 H212
-MOL_1:C22 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C21 C23 H221 H222
-MOL_1:H221 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C22
-MOL_1:H222 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C22
-MOL_1:C23 C c' MOL 0 0 0.3800 0 1 8 1.0000 0.0000 C22 O3/2.0 N3/1.5
-MOL_1:O3 O o' MOL 0 0 -0.3800 0 0 8 1.0000 0.0000 C23/2.0
-MOL_1:H1 H hn MOL 0 0 0.2800 0 0 8 1.0000 0.0000 N1
-MOL_1:H121 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C12
-MOL_1:H122 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C12
-MOL_1:H131 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C13
-MOL_1:H132 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C13
-MOL_1:H141 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C14
-MOL_1:H142 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C14
-MOL_1:H151 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C15
-MOL_1:H152 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C15
-MOL_1:H161 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C16
-MOL_1:H162 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C16
-MOL_1:H171 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C17
-MOL_1:H172 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C17
-MOL_1:H2 H hn MOL 0 0 0.2800 0 0 8 1.0000 0.0000 N2
-MOL_1:H191 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C19
-MOL_1:H192 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C19
-MOL_1:H201 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C20
-MOL_1:H202 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C20
-MOL_1:H211 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C21
-MOL_1:H212 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C21
-MOL_1:N3 N n MOL 0 0 -0.5000 0 1 8 1.0000 0.0000 C23/1.5 C24 H3
-MOL_1:C24 C c2 MOL 0 0 0.0200 0 0 8 1.0000 0.0000 N3 C25 H241 H242
-MOL_1:C25 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C24 C26 H251 H252
-MOL_1:C26 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C25 C27 H261 H262
-MOL_1:C27 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C26 C28 H271 H272
-MOL_1:C28 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C27 C29 H281 H282
-MOL_1:C29 C c2 MOL 0 0 0.0200 0 0 8 1.0000 0.0000 C28 N4 H291 H292
-MOL_1:N4 N n MOL 0 0 -0.5000 0 1 8 1.0000 0.0000 C29 C30 H4
-MOL_1:C30 C c' MOL 0 0 0.3800 0 1 8 1.0000 0.0000 N4 O4/2.0 C31
-MOL_1:O4 O o' MOL 0 0 -0.3800 0 0 8 1.0000 0.0000 C30/2.0
-MOL_1:C31 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C30 C32 H311 H312
-MOL_1:C32 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C31 C33 H321 H322
-MOL_1:C33 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C32 C34 H331 H332
-MOL_1:C34 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C33 C35 H341 H342
-MOL_1:C35 C c' MOL 0 0 0.4500 0 1 8 1.0000 0.0000 C34 O5 O6/2.0
-MOL_1:O5 O o- MOL 0 1- -0.5000 0 0 8 1.0000 0.0000 C35
-MOL_1:H3 H hn MOL 0 0 0.2800 0 0 8 1.0000 0.0000 N3
-MOL_1:H241 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C24
-MOL_1:H242 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C24
-MOL_1:H251 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C25
-MOL_1:H252 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C25
-MOL_1:H261 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C26
-MOL_1:H262 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C26
-MOL_1:H271 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C27
-MOL_1:H272 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C27
-MOL_1:H281 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C28
-MOL_1:H282 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C28
-MOL_1:H291 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C29
-MOL_1:H292 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C29
-MOL_1:H4 H hn MOL 0 0 0.2800 0 0 8 1.0000 0.0000 N4
-MOL_1:H311 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C31
-MOL_1:H312 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C31
-MOL_1:H321 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C32
-MOL_1:H322 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C32
-MOL_1:H331 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C33
-MOL_1:H332 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C33
-MOL_1:H341 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C34
-MOL_1:H342 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C34
-MOL_1:O6 O o- MOL 0 0 -0.5000 0 0 8 1.0000 0.0000 C35/2.0
-MOL_1:N5 N n4 MOL 0 1+ -0.5000 0 0 8 1.0000 0.0000 C HN51 HN52 H53
-MOL_1:HN51 H hn MOL 0 0 0.3600 0 0 8 1.0000 0.0000 N5
-MOL_1:HN52 H hn MOL 0 0 0.3600 0 0 8 1.0000 0.0000 N5
-MOL_1:H53 H hn MOL 0 0 0.3600 0 0 8 1.0000 0.0000 N5
-
-
-#end
-
diff --git a/tools/msi2lmp/test/phen3_cff97-class1.car b/tools/msi2lmp/test/phen3_cff97-class1.car
deleted file mode 100644
index 7e1bce6e03493a952b55a5f57977017b1c4248a0..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/phen3_cff97-class1.car
+++ /dev/null
@@ -1,29 +0,0 @@
-!BIOSYM archive 3
-PBC=OFF
-input file for discover
-!DATE Tue Jul 15 15:14:54 1997
-N 0.109592088 -0.199880913 0.000000478 PHEN 1 n+ N -0.0450
-HN1 -0.124733858 -1.202872038 -0.000001981 PHEN 1 h+ H 0.2800
-HN2 -0.285811990 0.244572327 0.840843439 PHEN 1 h+ H 0.2800
-HN3 -0.285812497 0.244576558 -0.840839982 PHEN 1 h+ H 0.2800
-CA 1.560634732 -0.038402185 0.000000465 PHEN 1 c C -0.0780
-HA 1.972637177 -0.500293911 0.916701555 PHEN 1 h H 0.0530
-C 1.942531705 1.422506809 0.000000450 PHEN 1 c- C 0.2974
-OXT 3.187694550 1.672445178 0.000000438 PHEN 1 o- O -0.5337
-O 1.070737839 2.346019268 0.000000449 PHEN 1 o- O -0.5337
-CB 2.174581766 -0.718786478 -1.261021852 PHEN 1 c C -0.1060
-HB1 1.839982390 -0.182426706 -2.172762394 PHEN 1 h H 0.0530
-HB2 3.272250891 -0.569177628 -1.261509657 PHEN 1 h H 0.0530
-CG 1.889680982 -2.218492746 -1.435816169 PHEN 1 cp C 0.0000
-CD1 0.737977445 -2.629161119 -2.116767168 PHEN 1 cp C -0.1305
-HD1 0.061427273 -1.894254208 -2.533302307 PHEN 1 h H 0.1305
-CE1 0.424228579 -3.980331659 -2.214080095 PHEN 1 cp C -0.1305
-HE1 -0.483345032 -4.285143852 -2.715474367 PHEN 1 h H 0.1305
-CZ 1.268485427 -4.931880474 -1.646431088 PHEN 1 cp C -0.1305
-HZ 1.020345688 -5.980008125 -1.718327641 PHEN 1 h H 0.1305
-CE2 2.423752546 -4.531005859 -0.977356374 PHEN 1 cp C -0.1305
-HE2 3.074717045 -5.268786907 -0.531340718 PHEN 1 h H 0.1305
-CD2 2.733307123 -3.177516222 -0.869901538 PHEN 1 cp C -0.1305
-HD2 3.619415522 -2.873045444 -0.331384182 PHEN 1 h H 0.1305
-end
-end
diff --git a/tools/msi2lmp/test/phen3_cff97-class1.mdf b/tools/msi2lmp/test/phen3_cff97-class1.mdf
deleted file mode 100644
index 733a904d41e0f4771c9df01b0de4bab2bae051fe..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/phen3_cff97-class1.mdf
+++ /dev/null
@@ -1,57 +0,0 @@
-!BIOSYM molecular_data 4
-
-!DATE: Tue Jul 15 15:14:54 1997 INSIGHT generated molecular data file
-
-#topology
-
-@column 1 element
-@column 2 atom_type cvff
-@column 3 charge_group cvff
-@column 4 isotope
-@column 5 formal_charge
-@column 6 charge cvff
-@column 7 switching_atom cvff
-@column 8 oop_flag cvff
-@column 9 chirality_flag
-@column 10 occupancy
-@column 11 xray_temp_factor
-@column 12 connections
-
-@molecule PHE_CVFF
-
-PHEN_1:N N n+ pepN 0 0 -0.04500 1 0 8 1.0000 0.0000 CA HN1 HN2 HN3
-PHEN_1:HN1 H h+ pepN 0 0 0.28000 0 0 8 1.0000 0.0000 N
-PHEN_1:HN2 H h+ pepN 0 0 0.28000 0 0 8 1.0000 0.0000 N
-PHEN_1:HN3 H h+ pepN 0 0 0.28000 0 0 8 1.0000 0.0000 N
-PHEN_1:CA C c pepN 0 0 -0.07800 0 0 8 1.0000 0.0000 N HA C CB
-PHEN_1:HA H h pepN 0 0 0.05300 0 0 8 1.0000 0.0000 CA
-PHEN_1:C C c- pepC 0 0 0.29740 1 1 8 1.0000 0.0000 CA O/1.5 OXT/1.5
-PHEN_1:OXT O o- pepC 0 0 -0.53370 0 0 8 1.0000 0.0000 C/1.5
-PHEN_1:O O o- pepC 0 0 -0.53370 0 0 8 1.0000 0.0000 C/1.5
-PHEN_1:CB C c meB 0 0 -0.10600 1 0 8 1.0000 0.0000 CA HB1 HB2 CG
-PHEN_1:HB1 H h meB 0 0 0.05300 0 0 8 1.0000 0.0000 CB
-PHEN_1:HB2 H h meB 0 0 0.05300 0 0 8 1.0000 0.0000 CB
-PHEN_1:CG C cp arG 0 0 0.00000 1 1 8 1.0000 0.0000 CB CD1/1.5 CD2/1.5
-PHEN_1:CD1 C cp arD1 0 0 -0.13053 1 1 8 1.0000 0.0000 CG/1.5 HD1 CE1/1.5
-PHEN_1:HD1 H h arD1 0 0 0.13053 0 0 8 1.0000 0.0000 CD1
-PHEN_1:CE1 C cp arE1 0 0 -0.13053 1 1 8 1.0000 0.0000 CD1/1.5 HE1 CZ/1.5
-PHEN_1:HE1 H h arE1 0 0 0.13053 0 0 8 1.0000 0.0000 CE1
-PHEN_1:CZ C cp arZ 0 0 -0.13053 1 1 8 1.0000 0.0000 CE1/1.5 HZ CE2/1.5
-PHEN_1:HZ H h arZ 0 0 0.13053 0 0 8 1.0000 0.0000 CZ
-PHEN_1:CE2 C cp arE2 0 0 -0.13053 1 1 8 1.0000 0.0000 CZ/1.5 HE2 CD2/1.5
-PHEN_1:HE2 H h arE2 0 0 0.13053 0 0 8 1.0000 0.0000 CE2
-PHEN_1:CD2 C cp arD2 0 0 -0.13053 1 1 8 1.0000 0.0000 CE2/1.5 HD2 CG/1.5
-PHEN_1:HD2 H h arD2 0 0 0.13053 0 0 8 1.0000 0.0000 CD2
-
-
-#atomset
-
-
-@quartet torsion *:PHEN_1:chi1
-N CA CB CG
-
-@quartet torsion *:PHEN_1:chi2
-CA CB CG CD1
-
-#end
-
diff --git a/tools/msi2lmp/test/reference/PyAC_bulk-clayff.data b/tools/msi2lmp/test/reference/PyAC_bulk-clayff.data
deleted file mode 100644
index df9f2dd71f852ad5be8f4a5f6101d978be43b6ce..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/reference/PyAC_bulk-clayff.data
+++ /dev/null
@@ -1,1450 +0,0 @@
-LAMMPS data file from msi2lmp v3.8 for PyAC_bulk
-
- 1280 atoms
- 128 bonds
- 0 angles
- 0 dihedrals
- 0 impropers
-
- 5 atom types
- 1 bond types
-
- -10.320000000 10.320000000 xlo xhi
- -17.931646038 17.931646038 ylo yhi
- -9.196614681 9.196614681 zlo zhi
- 0.225338675 -3.393877748 -0.363656523 xy xz yz
-
-Masses
-
- 1 26.98154000
- 2 28.08550000
- 3 15.99940000
- 4 15.99940000
- 5 1.00797000
-
-Pair Coeffs
-
- 1 0.0000013297 4.2713219316
- 2 0.0000018402 3.3019566252
- 3 0.1554164124 3.1655200879
- 4 0.1554164124 3.1655200879
- 5 0.0000000000 0.0000000000
-
-Bond Coeffs
-
- 1 553.9350 1.0000
-
-Atoms
-
- 1 1 1 1.575000 2.586827862 1.497292339 0.000000000 0 0 0
- 2 1 2 2.100000 3.405022262 8.885904024 2.679766593 0 0 0
- 3 1 2 2.100000 3.441353082 2.867020152 2.686199476 0 0 0
- 4 1 3 -1.050000 3.155524937 -0.004862688 1.061430252 0 0 0
- 5 1 3 -1.050000 3.594863921 2.739521172 1.064187192 0 0 0
- 6 1 4 -0.950000 0.995124606 1.708058368 0.993425143 0 0 0
- 7 1 3 -1.050000 -0.330143482 3.423343273 3.298245183 0 0 0
- 8 1 3 -1.050000 3.142554965 1.402537899 3.293650032 0 0 0
- 9 1 3 -1.050000 2.273933480 3.907815288 3.055632561 0 0 0
- 10 1 5 0.425000 2.086674864 1.701199854 1.194847627 0 0 0
- 11 1 1 1.575000 5.194995167 5.980203650 0.000000000 0 0 0
- 12 1 2 2.100000 0.796854958 4.402992713 2.679766593 0 0 0
- 13 1 2 2.100000 0.889520539 7.349931463 2.686199476 0 0 0
- 14 1 3 -1.050000 0.603692394 4.478048622 1.061430252 0 0 0
- 15 1 3 -1.050000 1.043031378 7.222432482 1.064187192 0 0 0
- 16 1 4 -0.950000 3.603291911 6.190969679 0.993425143 0 0 0
- 17 1 3 -1.050000 2.278023822 7.906254584 3.298245183 0 0 0
- 18 1 3 -1.050000 0.590722422 5.885449210 3.293650032 0 0 0
- 19 1 3 -1.050000 -0.277899062 8.390726598 3.055632561 0 0 0
- 20 1 5 0.425000 4.694842168 6.184111165 1.194847627 0 0 0
- 21 1 1 1.575000 2.629506747 7.468530282 0.000000000 0 0 0
- 22 1 2 2.100000 1.811312347 0.079918597 -2.679766593 0 0 0
- 23 1 2 2.100000 1.774981527 6.098802469 -2.686199476 0 0 0
- 24 1 3 -1.050000 2.060809673 8.970685310 -1.061430252 0 0 0
- 25 1 3 -1.050000 1.621470689 6.226301450 -1.064187192 0 0 0
- 26 1 4 -0.950000 4.221210003 7.257764253 -0.993425143 0 0 0
- 27 1 3 -1.050000 5.546478091 5.542479348 -3.298245183 0 0 0
- 28 1 3 -1.050000 2.073779644 7.563284723 -3.293650032 0 0 0
- 29 1 3 -1.050000 2.942401129 5.058007334 -3.055632561 0 0 0
- 30 1 5 0.425000 3.129659745 7.264622768 -1.194847627 0 0 0
- 31 1 1 1.575000 0.021339443 2.985618971 0.000000000 0 0 0
- 32 1 2 2.100000 4.419479652 4.562829908 -2.679766593 0 0 0
- 33 1 2 2.100000 4.326814070 1.615891159 -2.686199476 0 0 0
- 34 1 3 -1.050000 4.612642215 4.487773999 -1.061430252 0 0 0
- 35 1 3 -1.050000 4.173303231 1.743390139 -1.064187192 0 0 0
- 36 1 4 -0.950000 1.613042699 2.774852942 -0.993425143 0 0 0
- 37 1 3 -1.050000 2.938310787 1.059568038 -3.298245183 0 0 0
- 38 1 3 -1.050000 4.625612187 3.080373412 -3.293650032 0 0 0
- 39 1 3 -1.050000 5.494233672 0.575096023 -3.055632561 0 0 0
- 40 1 5 0.425000 0.521492441 2.781711457 -1.194847627 0 0 0
- 41 1 1 1.575000 7.746827709 1.497292339 0.000000000 0 0 0
- 42 1 2 2.100000 -12.074977890 8.885904024 2.679766593 1 0 0
- 43 1 2 2.100000 -12.038647070 2.867020152 2.686199476 1 0 0
- 44 1 3 -1.050000 -12.324475216 -0.004862688 1.061430252 1 0 0
- 45 1 3 -1.050000 -11.885136232 2.739521172 1.064187192 1 0 0
- 46 1 4 -0.950000 6.155124454 1.708058368 0.993425143 0 0 0
- 47 1 3 -1.050000 4.829856365 3.423343273 3.298245183 0 0 0
- 48 1 3 -1.050000 -12.337445188 1.402537899 3.293650032 1 0 0
- 49 1 3 -1.050000 7.433933328 3.907815288 3.055632561 0 0 0
- 50 1 5 0.425000 7.246674711 1.701199854 1.194847627 0 0 0
- 51 1 1 1.575000 -10.285004986 5.980203650 0.000000000 1 0 0
- 52 1 2 2.100000 5.956854805 4.402992713 2.679766593 0 0 0
- 53 1 2 2.100000 6.049520387 7.349931463 2.686199476 0 0 0
- 54 1 3 -1.050000 5.763692241 4.478048622 1.061430252 0 0 0
- 55 1 3 -1.050000 6.203031225 7.222432482 1.064187192 0 0 0
- 56 1 4 -0.950000 -11.876708242 6.190969679 0.993425143 1 0 0
- 57 1 3 -1.050000 7.438023670 7.906254584 3.298245183 0 0 0
- 58 1 3 -1.050000 5.750722269 5.885449210 3.293650032 0 0 0
- 59 1 3 -1.050000 4.882100785 8.390726598 3.055632561 0 0 0
- 60 1 5 0.425000 -10.785157984 6.184111165 1.194847627 1 0 0
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-
-Bonds
-
- 1 1 6 10
- 2 1 16 20
- 3 1 26 30
- 4 1 36 40
- 5 1 46 50
- 6 1 56 60
- 7 1 66 70
- 8 1 76 80
- 9 1 86 90
- 10 1 96 100
- 11 1 106 110
- 12 1 116 120
- 13 1 126 130
- 14 1 136 140
- 15 1 146 150
- 16 1 156 160
- 17 1 166 170
- 18 1 176 180
- 19 1 186 190
- 20 1 196 200
- 21 1 206 210
- 22 1 216 220
- 23 1 226 230
- 24 1 236 240
- 25 1 246 250
- 26 1 256 260
- 27 1 266 270
- 28 1 276 280
- 29 1 286 290
- 30 1 296 300
- 31 1 306 310
- 32 1 316 320
- 33 1 326 330
- 34 1 336 340
- 35 1 346 350
- 36 1 356 360
- 37 1 366 370
- 38 1 376 380
- 39 1 386 390
- 40 1 396 400
- 41 1 406 410
- 42 1 416 420
- 43 1 426 430
- 44 1 436 440
- 45 1 446 450
- 46 1 456 460
- 47 1 466 470
- 48 1 476 480
- 49 1 486 490
- 50 1 496 500
- 51 1 506 510
- 52 1 516 520
- 53 1 526 530
- 54 1 536 540
- 55 1 546 550
- 56 1 556 560
- 57 1 566 570
- 58 1 576 580
- 59 1 586 590
- 60 1 596 600
- 61 1 606 610
- 62 1 616 620
- 63 1 626 630
- 64 1 636 640
- 65 1 646 650
- 66 1 656 660
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-
diff --git a/tools/msi2lmp/test/reference/PyAC_bulk-clayff.data2 b/tools/msi2lmp/test/reference/PyAC_bulk-clayff.data2
deleted file mode 100644
index 742aa59587ccc59eae9bd183dad12d7f0345a84c..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/reference/PyAC_bulk-clayff.data2
+++ /dev/null
@@ -1,2728 +0,0 @@
-LAMMPS data file via write_data, version 8 Jul 2013-ICMS, timestep = 100
-
-1280 atoms
-5 atom types
-128 bonds
-1 bond types
-
--1.0320000000000000e+01 1.0320000000000000e+01 xlo xhi
--1.7931646038000000e+01 1.7931646038000000e+01 ylo yhi
--9.1966146809999998e+00 9.1966146809999998e+00 zlo zhi
-2.2533867499999999e-01 -3.3938777480000000e+00 -3.6365652300000001e-01 xy xz yz
-
-Masses
-
-1 26.9815
-2 28.0855
-3 15.9994
-4 15.9994
-5 1.00797
-
-Pair Coeffs
-
-1 1.3297e-06 4.27132
-2 1.8402e-06 3.30196
-3 0.155416 3.16552
-4 0.155416 3.16552
-5 0 0
-
-Bond Coeffs
-
-1 553.935 1
-
-Atoms
-
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-
-Bonds
-
-1 1 6 10
-2 1 16 20
-3 1 26 30
-4 1 36 40
-5 1 46 50
-6 1 56 60
-7 1 66 70
-8 1 76 80
-9 1 86 90
-10 1 96 100
-11 1 106 110
-12 1 116 120
-13 1 126 130
-14 1 136 140
-15 1 146 150
-16 1 156 160
-17 1 166 170
-18 1 176 180
-19 1 186 190
-20 1 196 200
-21 1 206 210
-22 1 216 220
-23 1 226 230
-24 1 236 240
-25 1 246 250
-26 1 256 260
-27 1 266 270
-28 1 276 280
-29 1 286 290
-30 1 296 300
-31 1 306 310
-32 1 316 320
-33 1 326 330
-34 1 336 340
-35 1 346 350
-36 1 356 360
-37 1 366 370
-38 1 376 380
-39 1 386 390
-40 1 396 400
-41 1 406 410
-42 1 416 420
-43 1 426 430
-44 1 436 440
-45 1 446 450
-46 1 456 460
-47 1 466 470
-48 1 476 480
-49 1 486 490
-50 1 496 500
-51 1 506 510
-52 1 516 520
-53 1 526 530
-54 1 536 540
-55 1 546 550
-56 1 556 560
-57 1 566 570
-58 1 576 580
-59 1 586 590
-60 1 596 600
-61 1 606 610
-62 1 616 620
-63 1 626 630
-64 1 636 640
-65 1 646 650
-66 1 656 660
-67 1 666 670
-68 1 676 680
-69 1 686 690
-70 1 696 700
-71 1 706 710
-72 1 716 720
-73 1 726 730
-74 1 736 740
-75 1 746 750
-76 1 756 760
-77 1 766 770
-78 1 776 780
-79 1 786 790
-80 1 796 800
-81 1 806 810
-82 1 816 820
-83 1 826 830
-84 1 836 840
-85 1 846 850
-86 1 856 860
-87 1 866 870
-88 1 876 880
-89 1 886 890
-90 1 896 900
-91 1 906 910
-92 1 916 920
-93 1 926 930
-94 1 936 940
-95 1 946 950
-96 1 956 960
-97 1 966 970
-98 1 976 980
-99 1 986 990
-100 1 996 1000
-101 1 1006 1010
-102 1 1016 1020
-103 1 1026 1030
-104 1 1036 1040
-105 1 1046 1050
-106 1 1056 1060
-107 1 1066 1070
-108 1 1076 1080
-109 1 1086 1090
-110 1 1096 1100
-111 1 1106 1110
-112 1 1116 1120
-113 1 1126 1130
-114 1 1136 1140
-115 1 1146 1150
-116 1 1156 1160
-117 1 1166 1170
-118 1 1176 1180
-119 1 1186 1190
-120 1 1196 1200
-121 1 1206 1210
-122 1 1216 1220
-123 1 1226 1230
-124 1 1236 1240
-125 1 1246 1250
-126 1 1256 1260
-127 1 1266 1270
-128 1 1276 1280
diff --git a/tools/msi2lmp/test/reference/benzene-class1.data b/tools/msi2lmp/test/reference/benzene-class1.data
deleted file mode 100644
index c809b95fdf0861cf390dbeec82282e1dfba3bf41..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/reference/benzene-class1.data
+++ /dev/null
@@ -1,135 +0,0 @@
-LAMMPS data file from msi2lmp v3.8 for benzene-class1
-
- 12 atoms
- 12 bonds
- 18 angles
- 24 dihedrals
- 6 impropers
-
- 2 atom types
- 2 bond types
- 2 angle types
- 3 dihedral types
- 1 improper types
-
- -0.014180000 9.985820000 xlo xhi
- -0.000000000 10.000000000 ylo yhi
- -10.000000000 0.000000000 zlo zhi
-
-Masses
-
- 1 1.007970
- 2 12.011150
-
-Pair Coeffs
-
- 1 0.0380000011 2.4499714540
- 2 0.1479999981 3.6170487995
-
-Bond Coeffs
-
- 1 363.4164 1.0800
- 2 480.0000 1.3400
-
-Angle Coeffs
-
- 1 37.0000 120.0000
- 2 90.0000 120.0000
-
-Dihedral Coeffs
-
- 1 3.0000 -1 2
- 2 3.0000 -1 2
- 3 3.0000 -1 2
-
-Improper Coeffs
-
- 1 0.3700 -1 2
-
-Atoms
-
- 1 1 1 0.102000 2.500000000 5.000000000 -5.000000000
- 2 1 2 -0.102000 3.594720000 5.000000000 -5.000000000
- 3 1 2 -0.102000 4.290270000 6.204730000 -5.000000000
- 4 1 2 -0.102000 5.681370000 6.204730000 -5.000000000
- 5 1 2 -0.102000 6.376920000 5.000000000 -5.000000000
- 6 1 2 -0.102000 5.681370000 3.795270000 -5.000000000
- 7 1 2 -0.102000 4.290270000 3.795270000 -5.000000000
- 8 1 1 0.102000 7.471640000 5.000000000 -5.000000000
- 9 1 1 0.102000 3.742910000 7.152785000 -5.000000000
- 10 1 1 0.102000 6.228730000 7.152785000 -5.000000000
- 11 1 1 0.102000 6.228730000 2.847215000 -5.000000000
- 12 1 1 0.102000 3.742910000 2.847215000 -5.000000000
-
-Bonds
-
- 1 1 1 2
- 2 2 2 3
- 3 2 2 7
- 4 2 3 4
- 5 1 9 3
- 6 2 4 5
- 7 1 10 4
- 8 1 8 5
- 9 2 5 6
- 10 2 6 7
- 11 1 11 6
- 12 1 12 7
-
-Angles
-
- 1 1 1 2 3
- 2 1 1 2 7
- 3 2 3 2 7
- 4 2 2 3 4
- 5 1 9 3 2
- 6 1 9 3 4
- 7 2 3 4 5
- 8 1 10 4 3
- 9 1 10 4 5
- 10 1 8 5 4
- 11 2 4 5 6
- 12 1 8 5 6
- 13 2 5 6 7
- 14 1 11 6 5
- 15 1 11 6 7
- 16 2 2 7 6
- 17 1 12 7 2
- 18 1 12 7 6
-
-Dihedrals
-
- 1 1 1 2 3 4
- 2 2 1 2 3 9
- 3 3 7 2 3 4
- 4 1 9 3 2 7
- 5 1 1 2 7 6
- 6 2 1 2 7 12
- 7 3 3 2 7 6
- 8 1 12 7 2 3
- 9 3 2 3 4 5
- 10 1 10 4 3 2
- 11 1 9 3 4 5
- 12 2 9 3 4 10
- 13 1 8 5 4 3
- 14 3 3 4 5 6
- 15 2 10 4 5 8
- 16 1 10 4 5 6
- 17 3 4 5 6 7
- 18 1 11 6 5 4
- 19 1 8 5 6 7
- 20 2 8 5 6 11
- 21 3 5 6 7 2
- 22 1 12 7 6 5
- 23 1 11 6 7 2
- 24 2 11 6 7 12
-
-Impropers
-
- 1 1 1 2 3 7
- 2 1 9 3 4 2
- 3 1 10 4 5 3
- 4 1 8 5 4 6
- 5 1 11 6 7 5
- 6 1 12 7 6 2
-
diff --git a/tools/msi2lmp/test/reference/benzene-class1.data2 b/tools/msi2lmp/test/reference/benzene-class1.data2
deleted file mode 100644
index 6e63e4f0196db2f91124cbfe13523b0d1e3d2203..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/reference/benzene-class1.data2
+++ /dev/null
@@ -1,148 +0,0 @@
-LAMMPS data file via write_data, version 8 Jul 2013-ICMS, timestep = 13
-
-12 atoms
-2 atom types
-12 bonds
-2 bond types
-18 angles
-2 angle types
-24 dihedrals
-3 dihedral types
-6 impropers
-1 improper types
-
--1.4180000000000000e-02 9.9858200000000004e+00 xlo xhi
--0.0000000000000000e+00 1.0000000000000000e+01 ylo yhi
--1.0000000000000000e+01 0.0000000000000000e+00 zlo zhi
-
-Masses
-
-1 1.00797
-2 12.0112
-
-Pair Coeffs
-
-1 0.038 2.44997
-2 0.148 3.61705
-
-Bond Coeffs
-
-1 363.416 1.08
-2 480 1.34
-
-Angle Coeffs
-
-1 37 120
-2 90 120
-
-Dihedral Coeffs
-
-1 3 -1 2
-2 3 -1 2
-3 3 -1 2
-
-Improper Coeffs
-
-1 0.37 -1 2
-
-Atoms
-
-1 1 1 1.0199999999999999e-01 2.5322412470592841e+00 5.0000000000000000e+00 -5.0000000000000000e+00 0 0 0
-2 1 2 -1.0199999999999999e-01 3.6267757821623108e+00 5.0000000000000000e+00 -5.0000000000000000e+00 0 0 0
-3 1 2 -1.0199999999999999e-01 4.3062979260545999e+00 6.1769792165387623e+00 -5.0000000000000000e+00 0 0 0
-4 1 2 -1.0199999999999999e-01 5.6653420739454008e+00 6.1769792165387623e+00 -5.0000000000000000e+00 0 0 0
-5 1 2 -1.0199999999999999e-01 6.3448642178376886e+00 5.0000000000000000e+00 -5.0000000000000000e+00 0 0 0
-6 1 2 -1.0199999999999999e-01 5.6653420739454008e+00 3.8230207834612400e+00 -5.0000000000000000e+00 0 0 0
-7 1 2 -1.0199999999999999e-01 4.3062979260545999e+00 3.8230207834612400e+00 -5.0000000000000000e+00 0 0 0
-8 1 1 1.0199999999999999e-01 7.4393987529407148e+00 5.0000000000000000e+00 -5.0000000000000000e+00 0 0 0
-9 1 1 1.0199999999999999e-01 3.7590103673565944e+00 7.1249089055380379e+00 -5.0000000000000000e+00 0 0 0
-10 1 1 1.0199999999999999e-01 6.2126296326434041e+00 7.1249089055380379e+00 -5.0000000000000000e+00 0 0 0
-11 1 1 1.0199999999999999e-01 6.2126296326434041e+00 2.8750910944619621e+00 -5.0000000000000000e+00 0 0 0
-12 1 1 1.0199999999999999e-01 3.7590103673565944e+00 2.8750910944619625e+00 -5.0000000000000000e+00 0 0 0
-
-Velocities
-
-1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-3 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-6 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-7 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-8 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-9 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-10 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-11 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-12 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-
-Bonds
-
-1 1 1 2
-2 2 2 3
-3 2 2 7
-4 2 3 4
-5 2 4 5
-6 2 5 6
-7 2 6 7
-8 1 8 5
-9 1 9 3
-10 1 10 4
-11 1 11 6
-12 1 12 7
-
-Angles
-
-1 1 1 2 3
-2 1 1 2 7
-3 2 3 2 7
-4 2 2 3 4
-5 1 9 3 2
-6 1 9 3 4
-7 2 3 4 5
-8 1 10 4 3
-9 1 10 4 5
-10 1 8 5 4
-11 2 4 5 6
-12 1 8 5 6
-13 2 5 6 7
-14 1 11 6 5
-15 1 11 6 7
-16 2 2 7 6
-17 1 12 7 2
-18 1 12 7 6
-
-Dihedrals
-
-1 1 1 2 3 4
-2 2 1 2 3 9
-3 3 7 2 3 4
-4 1 1 2 7 6
-5 2 1 2 7 12
-6 3 3 2 7 6
-7 1 9 3 2 7
-8 3 2 3 4 5
-9 1 9 3 4 5
-10 2 9 3 4 10
-11 1 10 4 3 2
-12 3 3 4 5 6
-13 2 10 4 5 8
-14 1 10 4 5 6
-15 1 8 5 4 3
-16 3 4 5 6 7
-17 1 8 5 6 7
-18 2 8 5 6 11
-19 1 11 6 5 4
-20 3 5 6 7 2
-21 1 11 6 7 2
-22 2 11 6 7 12
-23 1 12 7 2 3
-24 1 12 7 6 5
-
-Impropers
-
-1 1 1 2 3 7
-2 1 9 3 4 2
-3 1 10 4 5 3
-4 1 8 5 4 6
-5 1 11 6 7 5
-6 1 12 7 6 2
diff --git a/tools/msi2lmp/test/reference/benzene-class1.data3 b/tools/msi2lmp/test/reference/benzene-class1.data3
deleted file mode 100644
index ed9da1289e3e1adeff303ad85234bdfe067f6e33..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/reference/benzene-class1.data3
+++ /dev/null
@@ -1,135 +0,0 @@
-LAMMPS data file from msi2lmp v3.8 for benzene-class1
-
- 12 atoms
- 12 bonds
- 18 angles
- 24 dihedrals
- 6 impropers
-
- 2 atom types
- 2 bond types
- 2 angle types
- 3 dihedral types
- 1 improper types
-
- -0.014180000 9.985820000 xlo xhi
- -0.000000000 10.000000000 ylo yhi
- -10.000000000 0.000000000 zlo zhi
-
-Masses
-
- 1 1.007970
- 2 12.011150
-
-Pair Coeffs
-
- 1 0.0380000011 2.4499714540
- 2 0.1479999981 3.6170487995
-
-Bond Coeffs
-
- 1 363.4164 1.0800
- 2 480.0000 1.3400
-
-Angle Coeffs
-
- 1 37.0000 120.0000
- 2 90.0000 120.0000
-
-Dihedral Coeffs
-
- 1 3.0000 -1 2
- 2 3.0000 -1 2
- 3 3.0000 -1 2
-
-Improper Coeffs
-
- 1 0.3700 -1 2
-
-Atoms
-
- 1 1 1 0.102000 2.500000000 5.000000000 -5.000000000
- 2 1 2 -0.102000 3.594720000 5.000000000 -5.000000000
- 3 1 2 -0.102000 4.290270000 6.204730000 -5.000000000
- 4 1 2 -0.102000 5.681370000 6.204730000 -5.000000000
- 5 1 2 -0.102000 6.376920000 5.000000000 -5.000000000
- 6 1 2 -0.102000 5.681370000 3.795270000 -5.000000000
- 7 1 2 -0.102000 4.290270000 3.795270000 -5.000000000
- 8 1 1 0.102000 7.471640000 5.000000000 -5.000000000
- 9 1 1 0.102000 3.742910000 7.152785000 -5.000000000
- 10 1 1 0.102000 6.228730000 7.152785000 -5.000000000
- 11 1 1 0.102000 6.228730000 2.847215000 -5.000000000
- 12 1 1 0.102000 3.742910000 2.847215000 -5.000000000
-
-Bonds
-
- 1 1 1 2
- 2 2 2 3
- 3 2 2 7
- 4 2 3 4
- 5 1 9 3
- 6 2 4 5
- 7 1 10 4
- 8 1 8 5
- 9 2 5 6
- 10 2 6 7
- 11 1 11 6
- 12 1 12 7
-
-Angles
-
- 1 1 1 2 3
- 2 1 1 2 7
- 3 2 3 2 7
- 4 2 2 3 4
- 5 1 9 3 2
- 6 1 9 3 4
- 7 2 3 4 5
- 8 1 10 4 3
- 9 1 10 4 5
- 10 1 8 5 4
- 11 2 4 5 6
- 12 1 8 5 6
- 13 2 5 6 7
- 14 1 11 6 5
- 15 1 11 6 7
- 16 2 2 7 6
- 17 1 12 7 2
- 18 1 12 7 6
-
-Dihedrals
-
- 1 1 1 2 3 4
- 2 2 1 2 3 9
- 3 3 7 2 3 4
- 4 1 9 3 2 7
- 5 1 1 2 7 6
- 6 2 1 2 7 12
- 7 3 3 2 7 6
- 8 1 12 7 2 3
- 9 3 2 3 4 5
- 10 1 10 4 3 2
- 11 1 9 3 4 5
- 12 2 9 3 4 10
- 13 1 8 5 4 3
- 14 3 3 4 5 6
- 15 2 10 4 5 8
- 16 1 10 4 5 6
- 17 3 4 5 6 7
- 18 1 11 6 5 4
- 19 1 8 5 6 7
- 20 2 8 5 6 11
- 21 3 5 6 7 2
- 22 1 12 7 6 5
- 23 1 11 6 7 2
- 24 2 11 6 7 12
-
-Impropers
-
- 1 1 1 2 3 7
- 2 1 9 3 4 2
- 3 1 10 4 5 3
- 4 1 8 5 4 6
- 5 1 11 6 7 5
- 6 1 12 7 6 2
-
diff --git a/tools/msi2lmp/test/reference/benzene-class2a.data b/tools/msi2lmp/test/reference/benzene-class2a.data
deleted file mode 100644
index f3e7baa8ce8c36f06d8d29cab5c63349516ce29a..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/reference/benzene-class2a.data
+++ /dev/null
@@ -1,179 +0,0 @@
-LAMMPS data file from msi2lmp v3.8 for benzene-class2
-
- 12 atoms
- 12 bonds
- 18 angles
- 24 dihedrals
- 6 impropers
-
- 2 atom types
- 2 bond types
- 2 angle types
- 3 dihedral types
- 1 improper types
-
- -0.014180000 9.985820000 xlo xhi
- -0.000000000 10.000000000 ylo yhi
- -10.000000000 0.000000000 zlo zhi
-
-Masses
-
- 1 1.007970
- 2 12.011150
-
-Pair Coeffs
-
- 1 0.0230000000 2.8780000000
- 2 0.0680000000 3.9150000000
-
-Bond Coeffs
-
- 1 1.0982 372.8251 -803.4526 894.3173
- 2 1.4170 470.8361 -627.6179 1327.6345
-
-Angle Coeffs
-
- 1 117.9400 35.1558 -12.4682 0.0000
- 2 118.9000 61.0226 -34.9931 0.0000
-
-Dihedral Coeffs
-
- 1 0.0000 0.0000 3.9661 0.0000 0.0000 0.0000
- 2 0.0000 0.0000 2.3500 0.0000 0.0000 0.0000
- 3 8.3667 0.0000 1.2000 0.0000 0.0000 0.0000
-
-Improper Coeffs
-
- 1 4.8912 0.0000
-
-BondBond Coeffs
-
- 1 1.0795 1.0982 1.4170
- 2 68.2856 1.4170 1.4170
-
-BondAngle Coeffs
-
- 1 24.2183 20.0033 1.0982 1.4170
- 2 28.8708 28.8708 1.4170 1.4170
-
-AngleAngle Coeffs
-
- 1 0.0000 0.0000 0.0000 117.9400 118.9000 117.9400
-
-AngleAngleTorsion Coeffs
-
- 1 -4.8141 117.9400 118.9000
- 2 0.3598 117.9400 117.9400
- 3 0.0000 118.9000 118.9000
-
-EndBondTorsion Coeffs
-
-1 0.0000 -0.4669 0.0000 0.0000 -6.8958 0.0000 1.0982 1.4170
-2 0.0000 -0.6890 0.0000 0.0000 -0.6890 0.0000 1.0982 1.0982
-3 -0.1185 6.3204 0.0000 -0.1185 6.3204 0.0000 1.4170 1.4170
-
-MiddleBondTorsion Coeffs
-
- 1 0.0000 -1.1521 0.0000 1.4170
- 2 0.0000 4.8228 0.0000 1.4170
- 3 27.5989 -2.3120 0.0000 1.4170
-
-BondBond13 Coeffs
-
- 1 0.0000 1.0982 1.4170
- 2 0.0000 1.0982 1.0982
- 3 0.0000 1.4170 1.4170
-
-AngleTorsion Coeffs
-
- 1 0.0000 2.7147 0.0000 0.0000 2.5014 0.0000 117.9400 118.9000
- 2 0.0000 2.4501 0.0000 0.0000 2.4501 0.0000 117.9400 117.9400
- 3 1.9767 1.0239 0.0000 1.9767 1.0239 0.0000 118.9000 118.9000
-
-Atoms
-
- 1 1 1 0.102000 2.500000000 5.000000000 -5.000000000
- 2 1 2 -0.102000 3.594720000 5.000000000 -5.000000000
- 3 1 2 -0.102000 4.290270000 6.204730000 -5.000000000
- 4 1 2 -0.102000 5.681370000 6.204730000 -5.000000000
- 5 1 2 -0.102000 6.376920000 5.000000000 -5.000000000
- 6 1 2 -0.102000 5.681370000 3.795270000 -5.000000000
- 7 1 2 -0.102000 4.290270000 3.795270000 -5.000000000
- 8 1 1 0.102000 7.471640000 5.000000000 -5.000000000
- 9 1 1 0.102000 3.742910000 7.152785000 -5.000000000
- 10 1 1 0.102000 6.228730000 7.152785000 -5.000000000
- 11 1 1 0.102000 6.228730000 2.847215000 -5.000000000
- 12 1 1 0.102000 3.742910000 2.847215000 -5.000000000
-
-Bonds
-
- 1 1 1 2
- 2 2 2 3
- 3 2 2 7
- 4 2 3 4
- 5 1 9 3
- 6 2 4 5
- 7 1 10 4
- 8 1 8 5
- 9 2 5 6
- 10 2 6 7
- 11 1 11 6
- 12 1 12 7
-
-Angles
-
- 1 1 1 2 3
- 2 1 1 2 7
- 3 2 3 2 7
- 4 2 2 3 4
- 5 1 9 3 2
- 6 1 9 3 4
- 7 2 3 4 5
- 8 1 10 4 3
- 9 1 10 4 5
- 10 1 8 5 4
- 11 2 4 5 6
- 12 1 8 5 6
- 13 2 5 6 7
- 14 1 11 6 5
- 15 1 11 6 7
- 16 2 2 7 6
- 17 1 12 7 2
- 18 1 12 7 6
-
-Dihedrals
-
- 1 1 1 2 3 4
- 2 2 1 2 3 9
- 3 3 7 2 3 4
- 4 1 9 3 2 7
- 5 1 1 2 7 6
- 6 2 1 2 7 12
- 7 3 3 2 7 6
- 8 1 12 7 2 3
- 9 3 2 3 4 5
- 10 1 10 4 3 2
- 11 1 9 3 4 5
- 12 2 9 3 4 10
- 13 1 8 5 4 3
- 14 3 3 4 5 6
- 15 2 10 4 5 8
- 16 1 10 4 5 6
- 17 3 4 5 6 7
- 18 1 11 6 5 4
- 19 1 8 5 6 7
- 20 2 8 5 6 11
- 21 3 5 6 7 2
- 22 1 12 7 6 5
- 23 1 11 6 7 2
- 24 2 11 6 7 12
-
-Impropers
-
- 1 1 1 2 3 7
- 2 1 9 3 4 2
- 3 1 10 4 5 3
- 4 1 8 5 4 6
- 5 1 11 6 7 5
- 6 1 12 7 6 2
-
diff --git a/tools/msi2lmp/test/reference/benzene-class2a.data2 b/tools/msi2lmp/test/reference/benzene-class2a.data2
deleted file mode 100644
index c960a9594165cde3103655685e78d0fa5581db87..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/reference/benzene-class2a.data2
+++ /dev/null
@@ -1,192 +0,0 @@
-LAMMPS data file via write_data, version 8 Jul 2013-ICMS, timestep = 11
-
-12 atoms
-2 atom types
-12 bonds
-2 bond types
-18 angles
-2 angle types
-24 dihedrals
-3 dihedral types
-6 impropers
-1 improper types
-
--1.4180000000000000e-02 9.9858200000000004e+00 xlo xhi
--0.0000000000000000e+00 1.0000000000000000e+01 ylo yhi
--1.0000000000000000e+01 0.0000000000000000e+00 zlo zhi
-
-Masses
-
-1 1.00797
-2 12.0112
-
-Pair Coeffs
-
-1 0.023 2.878
-2 0.068 3.915
-
-Bond Coeffs
-
-1 1.0982 372.825 -803.453 894.317
-2 1.417 470.836 -627.618 1327.63
-
-Angle Coeffs
-
-1 117.94 35.1558 -12.4682 0
-2 118.9 61.0226 -34.9931 0
-
-BondBond Coeffs
-
-1 1.0795 1.0982 1.417
-2 68.2856 1.417 1.417
-
-BondAngle Coeffs
-
-1 24.2183 20.0033 1.0982 1.417
-2 28.8708 28.8708 1.417 1.417
-
-Dihedral Coeffs
-
-1 0 0 3.9661 0 0 0
-2 0 0 2.35 0 0 0
-3 8.3667 0 1.2 0 0 0
-
-AngleAngleTorsion Coeffs
-
-1 -4.8141 117.94 118.9
-2 0.3598 117.94 117.94
-3 0 118.9 118.9
-
-EndBondTorsion Coeffs
-
-1 0 -0.4669 0 0 -6.8958 0 1.0982 1.417
-2 0 -0.689 0 0 -0.689 0 1.0982 1.0982
-3 -0.1185 6.3204 0 -0.1185 6.3204 0 1.417 1.417
-
-MiddleBondTorsion Coeffs
-
-1 0 -1.1521 0 1.417
-2 0 4.8228 0 1.417
-3 27.5989 -2.312 0 1.417
-
-BondBond13 Coeffs
-
-1 0 1.0982 1.417
-2 0 1.0982 1.0982
-3 0 1.417 1.417
-
-AngleTorsion Coeffs
-
-1 0 2.7147 0 0 2.5014 0 117.94 118.9
-2 0 2.4501 0 0 2.4501 0 117.94 117.94
-3 1.9767 1.0239 0 1.9767 1.0239 0 118.9 118.9
-
-Improper Coeffs
-
-1 4.8912 0
-
-AngleAngle Coeffs
-
-1 0 0 0 117.94 118.9 117.94
-
-Atoms
-
-1 1 1 1.0199999999999999e-01 2.4952054314002501e+00 5.0000000000000000e+00 -5.0000000000000000e+00 0 0 0
-2 1 2 -1.0199999999999999e-01 3.5945091269535197e+00 5.0000000000000009e+00 -5.0000000000000000e+00 0 0 0
-3 1 2 -1.0199999999999999e-01 4.2901451050500334e+00 6.2049812477418866e+00 -5.0000000000000000e+00 0 0 0
-4 1 2 -1.0199999999999999e-01 5.6814948949499664e+00 6.2049812477418858e+00 -5.0000000000000000e+00 0 0 0
-5 1 2 -1.0199999999999999e-01 6.3771308730464789e+00 5.0000000000000018e+00 -5.0000000000000000e+00 0 0 0
-6 1 2 -1.0199999999999999e-01 5.6814948949499628e+00 3.7950187522581120e+00 -5.0000000000000000e+00 0 0 0
-7 1 2 -1.0199999999999999e-01 4.2901451050500370e+00 3.7950187522581116e+00 -5.0000000000000000e+00 0 0 0
-8 1 1 1.0199999999999999e-01 7.4764345685997498e+00 5.0000000000000000e+00 -5.0000000000000000e+00 0 0 0
-9 1 1 1.0199999999999999e-01 3.7404633343978420e+00 7.1570474148571899e+00 -5.0000000000000000e+00 0 0 0
-10 1 1 1.0199999999999999e-01 6.2311766656021588e+00 7.1570474148571908e+00 -5.0000000000000000e+00 0 0 0
-11 1 1 1.0199999999999999e-01 6.2311766656021579e+00 2.8429525851428088e+00 -5.0000000000000000e+00 0 0 0
-12 1 1 1.0199999999999999e-01 3.7404633343978411e+00 2.8429525851428092e+00 -5.0000000000000000e+00 0 0 0
-
-Velocities
-
-1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-3 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-6 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-7 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-8 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-9 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-10 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-11 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-12 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-
-Bonds
-
-1 1 1 2
-2 2 2 3
-3 2 2 7
-4 2 3 4
-5 2 4 5
-6 2 5 6
-7 2 6 7
-8 1 8 5
-9 1 9 3
-10 1 10 4
-11 1 11 6
-12 1 12 7
-
-Angles
-
-1 1 1 2 3
-2 1 1 2 7
-3 2 3 2 7
-4 2 2 3 4
-5 1 9 3 2
-6 1 9 3 4
-7 2 3 4 5
-8 1 10 4 3
-9 1 10 4 5
-10 1 8 5 4
-11 2 4 5 6
-12 1 8 5 6
-13 2 5 6 7
-14 1 11 6 5
-15 1 11 6 7
-16 2 2 7 6
-17 1 12 7 2
-18 1 12 7 6
-
-Dihedrals
-
-1 1 1 2 3 4
-2 2 1 2 3 9
-3 3 7 2 3 4
-4 1 1 2 7 6
-5 2 1 2 7 12
-6 3 3 2 7 6
-7 1 9 3 2 7
-8 3 2 3 4 5
-9 1 9 3 4 5
-10 2 9 3 4 10
-11 1 10 4 3 2
-12 3 3 4 5 6
-13 2 10 4 5 8
-14 1 10 4 5 6
-15 1 8 5 4 3
-16 3 4 5 6 7
-17 1 8 5 6 7
-18 2 8 5 6 11
-19 1 11 6 5 4
-20 3 5 6 7 2
-21 1 11 6 7 2
-22 2 11 6 7 12
-23 1 12 7 2 3
-24 1 12 7 6 5
-
-Impropers
-
-1 1 1 2 3 7
-2 1 9 3 4 2
-3 1 10 4 5 3
-4 1 8 5 4 6
-5 1 11 6 7 5
-6 1 12 7 6 2
diff --git a/tools/msi2lmp/test/reference/benzene-class2b.data b/tools/msi2lmp/test/reference/benzene-class2b.data
deleted file mode 100644
index 4dcfeaecc7df9352565e1f98cd6803ee42de988b..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/reference/benzene-class2b.data
+++ /dev/null
@@ -1,179 +0,0 @@
-LAMMPS data file from msi2lmp v3.8 for benzene-class2b
-
- 12 atoms
- 12 bonds
- 18 angles
- 24 dihedrals
- 6 impropers
-
- 2 atom types
- 2 bond types
- 2 angle types
- 3 dihedral types
- 1 improper types
-
- -0.014180000 9.985820000 xlo xhi
- -0.000000000 10.000000000 ylo yhi
- -10.000000000 0.000000000 zlo zhi
-
-Masses
-
- 1 1.007970
- 2 12.011150
-
-Pair Coeffs
-
- 1 0.0200000000 2.9950000000
- 2 0.0640000000 4.0100000000
-
-Bond Coeffs
-
- 1 1.0982 372.8251 -803.4526 894.3173
- 2 1.4170 470.8361 -627.6179 1327.6345
-
-Angle Coeffs
-
- 1 117.9400 35.1558 -12.4682 0.0000
- 2 118.9000 61.0226 -34.9931 0.0000
-
-Dihedral Coeffs
-
- 1 0.0000 0.0000 3.9661 0.0000 0.0000 0.0000
- 2 0.0000 0.0000 1.8769 0.0000 0.0000 0.0000
- 3 8.3667 0.0000 1.1932 0.0000 0.0000 0.0000
-
-Improper Coeffs
-
- 1 4.8912 0.0000
-
-BondBond Coeffs
-
- 1 1.0795 1.0982 1.4170
- 2 68.2856 1.4170 1.4170
-
-BondAngle Coeffs
-
- 1 24.2183 20.0033 1.0982 1.4170
- 2 28.8708 28.8708 1.4170 1.4170
-
-AngleAngle Coeffs
-
- 1 0.0000 0.0000 0.0000 117.9400 118.9000 117.9400
-
-AngleAngleTorsion Coeffs
-
- 1 -4.8141 117.9400 118.9000
- 2 0.3598 117.9400 117.9400
- 3 0.0000 118.9000 118.9000
-
-EndBondTorsion Coeffs
-
-1 0.0000 -0.4669 0.0000 0.0000 -6.8958 0.0000 1.0982 1.4170
-2 0.0000 -0.6890 0.0000 0.0000 -0.6890 0.0000 1.0982 1.0982
-3 -0.1185 6.3204 0.0000 -0.1185 6.3204 0.0000 1.4170 1.4170
-
-MiddleBondTorsion Coeffs
-
- 1 0.0000 -1.1521 0.0000 1.4170
- 2 0.0000 4.8228 0.0000 1.4170
- 3 27.5989 -2.3120 0.0000 1.4170
-
-BondBond13 Coeffs
-
- 1 -6.2741 1.0982 1.4170
- 2 -1.7077 1.0982 1.0982
- 3 53.0000 1.4170 1.4170
-
-AngleTorsion Coeffs
-
- 1 0.0000 2.7147 0.0000 0.0000 2.5014 0.0000 117.9400 118.9000
- 2 0.0000 2.4501 0.0000 0.0000 2.4501 0.0000 117.9400 117.9400
- 3 1.9767 1.0239 0.0000 1.9767 1.0239 0.0000 118.9000 118.9000
-
-Atoms
-
- 1 1 1 0.102000 2.500000000 5.000000000 -5.000000000
- 2 1 2 -0.102000 3.594720000 5.000000000 -5.000000000
- 3 1 2 -0.102000 4.290270000 6.204730000 -5.000000000
- 4 1 2 -0.102000 5.681370000 6.204730000 -5.000000000
- 5 1 2 -0.102000 6.376920000 5.000000000 -5.000000000
- 6 1 2 -0.102000 5.681370000 3.795270000 -5.000000000
- 7 1 2 -0.102000 4.290270000 3.795270000 -5.000000000
- 8 1 1 0.102000 7.471640000 5.000000000 -5.000000000
- 9 1 1 0.102000 3.742910000 7.152785000 -5.000000000
- 10 1 1 0.102000 6.228730000 7.152785000 -5.000000000
- 11 1 1 0.102000 6.228730000 2.847215000 -5.000000000
- 12 1 1 0.102000 3.742910000 2.847215000 -5.000000000
-
-Bonds
-
- 1 1 1 2
- 2 2 2 3
- 3 2 2 7
- 4 2 3 4
- 5 1 9 3
- 6 2 4 5
- 7 1 10 4
- 8 1 8 5
- 9 2 5 6
- 10 2 6 7
- 11 1 11 6
- 12 1 12 7
-
-Angles
-
- 1 1 1 2 3
- 2 1 1 2 7
- 3 2 3 2 7
- 4 2 2 3 4
- 5 1 9 3 2
- 6 1 9 3 4
- 7 2 3 4 5
- 8 1 10 4 3
- 9 1 10 4 5
- 10 1 8 5 4
- 11 2 4 5 6
- 12 1 8 5 6
- 13 2 5 6 7
- 14 1 11 6 5
- 15 1 11 6 7
- 16 2 2 7 6
- 17 1 12 7 2
- 18 1 12 7 6
-
-Dihedrals
-
- 1 1 1 2 3 4
- 2 2 1 2 3 9
- 3 3 7 2 3 4
- 4 1 9 3 2 7
- 5 1 1 2 7 6
- 6 2 1 2 7 12
- 7 3 3 2 7 6
- 8 1 12 7 2 3
- 9 3 2 3 4 5
- 10 1 10 4 3 2
- 11 1 9 3 4 5
- 12 2 9 3 4 10
- 13 1 8 5 4 3
- 14 3 3 4 5 6
- 15 2 10 4 5 8
- 16 1 10 4 5 6
- 17 3 4 5 6 7
- 18 1 11 6 5 4
- 19 1 8 5 6 7
- 20 2 8 5 6 11
- 21 3 5 6 7 2
- 22 1 12 7 6 5
- 23 1 11 6 7 2
- 24 2 11 6 7 12
-
-Impropers
-
- 1 1 1 2 3 7
- 2 1 9 3 4 2
- 3 1 10 4 5 3
- 4 1 8 5 4 6
- 5 1 11 6 7 5
- 6 1 12 7 6 2
-
diff --git a/tools/msi2lmp/test/reference/benzene-class2b.data2 b/tools/msi2lmp/test/reference/benzene-class2b.data2
deleted file mode 100644
index abdb5387f76dae5b387b9fd047c0d54c68c0c8b9..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/reference/benzene-class2b.data2
+++ /dev/null
@@ -1,192 +0,0 @@
-LAMMPS data file via write_data, version 8 Jul 2013-ICMS, timestep = 13
-
-12 atoms
-2 atom types
-12 bonds
-2 bond types
-18 angles
-2 angle types
-24 dihedrals
-3 dihedral types
-6 impropers
-1 improper types
-
--1.4180000000000000e-02 9.9858200000000004e+00 xlo xhi
--0.0000000000000000e+00 1.0000000000000000e+01 ylo yhi
--1.0000000000000000e+01 0.0000000000000000e+00 zlo zhi
-
-Masses
-
-1 1.00797
-2 12.0112
-
-Pair Coeffs
-
-1 0.02 2.995
-2 0.064 4.01
-
-Bond Coeffs
-
-1 1.0982 372.825 -803.453 894.317
-2 1.417 470.836 -627.618 1327.63
-
-Angle Coeffs
-
-1 117.94 35.1558 -12.4682 0
-2 118.9 61.0226 -34.9931 0
-
-BondBond Coeffs
-
-1 1.0795 1.0982 1.417
-2 68.2856 1.417 1.417
-
-BondAngle Coeffs
-
-1 24.2183 20.0033 1.0982 1.417
-2 28.8708 28.8708 1.417 1.417
-
-Dihedral Coeffs
-
-1 0 0 3.9661 0 0 0
-2 0 0 1.8769 0 0 0
-3 8.3667 0 1.1932 0 0 0
-
-AngleAngleTorsion Coeffs
-
-1 -4.8141 117.94 118.9
-2 0.3598 117.94 117.94
-3 0 118.9 118.9
-
-EndBondTorsion Coeffs
-
-1 0 -0.4669 0 0 -6.8958 0 1.0982 1.417
-2 0 -0.689 0 0 -0.689 0 1.0982 1.0982
-3 -0.1185 6.3204 0 -0.1185 6.3204 0 1.417 1.417
-
-MiddleBondTorsion Coeffs
-
-1 0 -1.1521 0 1.417
-2 0 4.8228 0 1.417
-3 27.5989 -2.312 0 1.417
-
-BondBond13 Coeffs
-
-1 -6.2741 1.0982 1.417
-2 -1.7077 1.0982 1.0982
-3 53 1.417 1.417
-
-AngleTorsion Coeffs
-
-1 0 2.7147 0 0 2.5014 0 117.94 118.9
-2 0 2.4501 0 0 2.4501 0 117.94 117.94
-3 1.9767 1.0239 0 1.9767 1.0239 0 118.9 118.9
-
-Improper Coeffs
-
-1 4.8912 0
-
-AngleAngle Coeffs
-
-1 0 0 0 117.94 118.9 117.94
-
-Atoms
-
-1 1 1 1.0199999999999999e-01 2.4934740594722666e+00 5.0000000000000000e+00 -5.0000000000000000e+00 0 0 0
-2 1 2 -1.0199999999999999e-01 3.5923803339560756e+00 4.9999999999999982e+00 -5.0000000000000000e+00 0 0 0
-3 1 2 -1.0199999999999999e-01 4.2890818316483230e+00 6.2068241003441083e+00 -5.0000000000000000e+00 0 0 0
-4 1 2 -1.0199999999999999e-01 5.6825581683516759e+00 6.2068241003441074e+00 -5.0000000000000000e+00 0 0 0
-5 1 2 -1.0199999999999999e-01 6.3792596660439251e+00 4.9999999999999982e+00 -5.0000000000000000e+00 0 0 0
-6 1 2 -1.0199999999999999e-01 5.6825581683516804e+00 3.7931758996558931e+00 -5.0000000000000000e+00 0 0 0
-7 1 2 -1.0199999999999999e-01 4.2890818316483195e+00 3.7931758996558931e+00 -5.0000000000000000e+00 0 0 0
-8 1 1 1.0199999999999999e-01 7.4781659405277336e+00 5.0000000000000000e+00 -5.0000000000000000e+00 0 0 0
-9 1 1 1.0199999999999999e-01 3.7395991894266301e+00 7.1585464568095123e+00 -5.0000000000000000e+00 0 0 0
-10 1 1 1.0199999999999999e-01 6.2320408105733698e+00 7.1585464568095132e+00 -5.0000000000000000e+00 0 0 0
-11 1 1 1.0199999999999999e-01 6.2320408105733698e+00 2.8414535431904864e+00 -5.0000000000000000e+00 0 0 0
-12 1 1 1.0199999999999999e-01 3.7395991894266305e+00 2.8414535431904868e+00 -5.0000000000000000e+00 0 0 0
-
-Velocities
-
-1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-3 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-6 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-7 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-8 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-9 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-10 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-11 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-12 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-
-Bonds
-
-1 1 1 2
-2 2 2 3
-3 2 2 7
-4 2 3 4
-5 2 4 5
-6 2 5 6
-7 2 6 7
-8 1 8 5
-9 1 9 3
-10 1 10 4
-11 1 11 6
-12 1 12 7
-
-Angles
-
-1 1 1 2 3
-2 1 1 2 7
-3 2 3 2 7
-4 2 2 3 4
-5 1 9 3 2
-6 1 9 3 4
-7 2 3 4 5
-8 1 10 4 3
-9 1 10 4 5
-10 1 8 5 4
-11 2 4 5 6
-12 1 8 5 6
-13 2 5 6 7
-14 1 11 6 5
-15 1 11 6 7
-16 2 2 7 6
-17 1 12 7 2
-18 1 12 7 6
-
-Dihedrals
-
-1 1 1 2 3 4
-2 2 1 2 3 9
-3 3 7 2 3 4
-4 1 1 2 7 6
-5 2 1 2 7 12
-6 3 3 2 7 6
-7 1 9 3 2 7
-8 3 2 3 4 5
-9 1 9 3 4 5
-10 2 9 3 4 10
-11 1 10 4 3 2
-12 3 3 4 5 6
-13 2 10 4 5 8
-14 1 10 4 5 6
-15 1 8 5 4 3
-16 3 4 5 6 7
-17 1 8 5 6 7
-18 2 8 5 6 11
-19 1 11 6 5 4
-20 3 5 6 7 2
-21 1 11 6 7 2
-22 2 11 6 7 12
-23 1 12 7 2 3
-24 1 12 7 6 5
-
-Impropers
-
-1 1 1 2 3 7
-2 1 9 3 4 2
-3 1 10 4 5 3
-4 1 8 5 4 6
-5 1 11 6 7 5
-6 1 12 7 6 2
diff --git a/tools/msi2lmp/test/reference/crambin-class1.data b/tools/msi2lmp/test/reference/crambin-class1.data
deleted file mode 100644
index f4d61f6e0335ed6a18afb1c46dcf3215c0f19e46..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/reference/crambin-class1.data
+++ /dev/null
@@ -1,4727 +0,0 @@
-LAMMPS data file from msi2lmp v3.8 for crambin-class1
-
- 642 atoms
- 652 bonds
- 1181 angles
- 1741 dihedrals
- 123 impropers
-
- 19 atom types
- 39 bond types
- 92 angle types
- 154 dihedral types
- 14 improper types
-
- -4.516462326 24.921899796 xlo xhi
- -1.933422685 22.266929626 ylo yhi
- -7.921999931 21.079420090 zlo zhi
-
-Masses
-
- 1 14.006700
- 2 1.007970
- 3 12.011150
- 4 1.007970
- 5 12.011150
- 6 15.999400
- 7 12.011150
- 8 15.999400
- 9 1.007970
- 10 12.011150
- 11 14.006700
- 12 12.011150
- 13 32.063999
- 14 12.011150
- 15 14.006700
- 16 12.011150
- 17 12.011150
- 18 12.011150
- 19 15.999400
-
-Pair Coeffs
-
- 1 0.1669999743 3.5012320066
- 2 0.0000000000 0.0000000000
- 3 0.0389999952 3.8754094636
- 4 0.0380000011 2.4499714540
- 5 0.1479999981 3.6170487995
- 6 0.2280000124 2.8597848722
- 7 0.0389999952 3.8754094636
- 8 0.2280000124 2.8597848722
- 9 0.0000000000 0.0000000000
- 10 0.0389999952 3.8754094636
- 11 0.1669999743 3.5012320066
- 12 0.0389999952 3.8754094636
- 13 0.0429759086 3.3677544003
- 14 0.1479999981 3.6170487995
- 15 0.1669999743 3.5012320066
- 16 0.1479999981 3.6170487995
- 17 0.0389999952 3.8754094636
- 18 0.1479999981 3.6170487995
- 19 0.2280000124 2.8597848722
-
-Bond Coeffs
-
- 1 356.5988 1.4700
- 2 457.4592 1.0260
- 3 283.0924 1.5200
- 4 322.7158 1.5260
- 5 340.6175 1.1050
- 6 615.3220 1.2300
- 7 388.0000 1.3200
- 8 322.7158 1.5260
- 9 384.0000 1.4200
- 10 340.6175 1.1050
- 11 540.6336 0.9600
- 12 340.6175 1.1050
- 13 377.5752 1.4600
- 14 483.4512 1.0260
- 15 322.7158 1.5260
- 16 228.0000 1.8000
- 17 340.6175 1.1050
- 18 180.0000 2.0000
- 19 377.5752 1.4600
- 20 322.7158 1.5260
- 21 384.0000 1.4200
- 22 322.7158 1.5260
- 23 322.7158 1.5260
- 24 322.7158 1.5260
- 25 388.0000 1.3200
- 26 388.0000 1.3200
- 27 457.4592 1.0260
- 28 283.0924 1.5200
- 29 388.0000 1.3200
- 30 283.0924 1.5100
- 31 480.0000 1.3400
- 32 363.4164 1.0800
- 33 377.5752 1.4600
- 34 283.0924 1.5200
- 35 340.6175 1.1050
- 36 400.0000 1.3700
- 37 384.0000 1.3700
- 38 283.0924 1.5200
- 39 540.0000 1.2500
-
-Angle Coeffs
-
- 1 41.6000 110.0000
- 2 36.0000 105.5000
- 3 46.6000 110.5000
- 4 50.0000 109.5000
- 5 45.0000 109.5000
- 6 50.0000 109.5000
- 7 44.4000 110.0000
- 8 57.3000 109.5000
- 9 68.0000 120.0000
- 10 68.0000 120.0000
- 11 53.5000 114.1000
- 12 70.0000 109.5000
- 13 46.6000 110.5000
- 14 44.4000 110.0000
- 15 70.0000 109.5000
- 16 57.0000 109.5000
- 17 44.4000 110.0000
- 18 58.5000 106.0000
- 19 44.4000 110.0000
- 20 39.5000 106.4000
- 21 111.0000 118.0000
- 22 35.0000 122.0000
- 23 37.5000 115.0000
- 24 50.0000 109.5000
- 25 50.0000 109.5000
- 26 51.5000 109.5000
- 27 46.6000 110.5000
- 28 50.0000 109.5000
- 29 44.4000 110.0000
- 30 62.0000 109.0000
- 31 45.0000 109.0000
- 32 44.4000 110.0000
- 33 39.5000 106.4000
- 34 75.0000 109.5000
- 35 37.0000 120.0000
- 36 111.0000 118.0000
- 37 50.0000 109.5000
- 38 51.5000 109.5000
- 39 44.4000 110.0000
- 40 46.6000 110.5000
- 41 46.6000 110.5000
- 42 70.0000 109.5000
- 43 57.0000 109.5000
- 44 58.5000 106.0000
- 45 46.6000 110.5000
- 46 46.6000 110.5000
- 47 44.4000 110.0000
- 48 46.6000 110.5000
- 49 44.4000 110.0000
- 50 44.4000 110.0000
- 51 44.4000 110.0000
- 52 46.6000 110.5000
- 53 46.6000 110.5000
- 54 50.0000 109.5000
- 55 44.4000 110.0000
- 56 44.4000 110.0000
- 57 111.0000 118.0000
- 58 102.0000 120.0000
- 59 102.0000 120.0000
- 60 37.5000 115.0000
- 61 33.0000 125.0000
- 62 46.6000 110.5000
- 63 45.0000 109.5000
- 64 68.0000 120.0000
- 65 68.0000 120.0000
- 66 53.5000 114.1000
- 67 37.5000 115.0000
- 68 46.6000 110.5000
- 69 44.4000 110.0000
- 70 90.0000 120.0000
- 71 44.2000 120.0000
- 72 37.0000 120.0000
- 73 46.6000 110.5000
- 74 111.0000 118.0000
- 75 35.0000 122.0000
- 76 50.0000 109.5000
- 77 45.0000 109.5000
- 78 51.5000 109.5000
- 79 39.5000 106.4000
- 80 68.0000 120.0000
- 81 53.5000 114.1000
- 82 46.6000 110.5000
- 83 145.0000 123.0000
- 84 122.8000 110.0000
- 85 50.0000 112.0000
- 86 60.0000 120.0000
- 87 50.0000 109.0000
- 88 46.6000 110.5000
- 89 50.0000 109.5000
- 90 45.0000 109.5000
- 91 145.0000 123.0000
- 92 68.0000 120.0000
-
-Dihedral Coeffs
-
- 1 0.0889 1 3
- 2 0.0889 1 3
- 3 0.0889 1 3
- 4 0.0000 1 0
- 5 0.0000 1 0
- 6 0.0000 1 0
- 7 0.0000 1 0
- 8 0.0000 1 0
- 9 0.0000 1 0
- 10 0.1581 1 3
- 11 0.1581 1 3
- 12 0.1581 1 3
- 13 0.1581 1 3
- 14 0.1581 1 3
- 15 0.1581 1 3
- 16 0.1581 1 3
- 17 0.1581 1 3
- 18 0.1581 1 3
- 19 3.8000 -1 2
- 20 1.8000 -1 2
- 21 3.2000 -1 2
- 22 1.2000 -1 2
- 23 0.1581 1 3
- 24 0.1581 1 3
- 25 0.1581 1 3
- 26 0.1300 1 3
- 27 0.1300 1 3
- 28 0.1300 1 3
- 29 0.0000 1 0
- 30 0.0000 1 0
- 31 0.0000 1 0
- 32 0.0000 1 0
- 33 0.0000 1 0
- 34 0.0000 1 0
- 35 0.0000 1 0
- 36 0.0000 1 0
- 37 0.1581 1 3
- 38 0.1581 1 3
- 39 0.1581 1 3
- 40 0.0000 1 0
- 41 0.0000 1 0
- 42 0.0000 1 0
- 43 0.0000 1 0
- 44 0.1581 1 3
- 45 0.1581 1 3
- 46 0.1581 1 3
- 47 0.1581 1 3
- 48 0.1581 1 3
- 49 0.1581 1 3
- 50 0.1400 1 3
- 51 0.1400 1 3
- 52 5.5000 1 2
- 53 3.8000 -1 2
- 54 3.2000 -1 2
- 55 0.0000 1 0
- 56 0.0000 1 0
- 57 0.0000 1 0
- 58 0.0000 1 0
- 59 0.0000 1 0
- 60 0.0000 1 0
- 61 0.0000 1 0
- 62 0.1581 1 3
- 63 0.1581 1 3
- 64 0.1581 1 3
- 65 0.1581 1 3
- 66 0.1581 1 3
- 67 0.1581 1 3
- 68 0.1581 1 3
- 69 0.1581 1 3
- 70 0.1581 1 3
- 71 0.1581 1 3
- 72 0.1581 1 3
- 73 0.1581 1 3
- 74 0.1300 1 3
- 75 0.1300 1 3
- 76 0.1581 1 3
- 77 0.1581 1 3
- 78 0.1581 1 3
- 79 0.1581 1 3
- 80 0.1581 1 3
- 81 0.1581 1 3
- 82 0.1581 1 3
- 83 0.1581 1 3
- 84 0.1581 1 3
- 85 0.1581 1 3
- 86 0.1581 1 3
- 87 0.1581 1 3
- 88 0.1581 1 3
- 89 0.0000 1 0
- 90 0.0000 1 0
- 91 0.0000 1 0
- 92 0.0000 1 0
- 93 0.1581 1 3
- 94 0.1581 1 3
- 95 0.1581 1 3
- 96 0.0000 1 0
- 97 0.0000 1 0
- 98 3.4000 -1 2
- 99 3.4000 -1 2
-100 3.4000 -1 2
-101 0.1581 1 3
-102 0.1581 1 3
-103 0.1581 1 3
-104 0.0000 1 0
-105 0.0000 1 0
-106 0.0000 1 0
-107 0.0000 1 0
-108 1.5000 -1 2
-109 1.5000 -1 2
-110 0.1581 1 3
-111 0.1581 1 3
-112 0.1581 1 3
-113 0.0000 1 2
-114 0.0000 1 2
-115 3.0000 -1 2
-116 3.0000 -1 2
-117 3.0000 -1 2
-118 3.0000 -1 2
-119 3.0000 -1 2
-120 0.1581 1 3
-121 0.1581 1 3
-122 0.1581 1 3
-123 0.1581 1 3
-124 0.1581 1 3
-125 3.8000 -1 2
-126 3.2000 -1 2
-127 0.0000 1 0
-128 0.0000 1 0
-129 0.0000 1 0
-130 0.0000 1 0
-131 0.0000 1 0
-132 0.0000 1 0
-133 0.0000 1 0
-134 0.0000 1 0
-135 3.2000 -1 2
-136 1.2000 -1 2
-137 0.1581 1 3
-138 0.1581 1 3
-139 0.0000 1 0
-140 0.0000 1 0
-141 0.0000 1 0
-142 2.2500 -1 2
-143 2.2500 -1 2
-144 3.0000 -1 2
-145 3.0000 -1 2
-146 0.7500 -1 2
-147 0.0000 1 0
-148 0.0000 1 0
-149 0.0000 1 0
-150 0.0000 1 0
-151 0.0000 1 0
-152 0.0000 1 0
-153 0.1581 1 3
-154 0.1581 1 3
-
-Improper Coeffs
-
- 1 10.0000 -1 2
- 2 0.0500 -1 2
- 3 0.0500 -1 2
- 4 10.0000 -1 2
- 5 0.0500 -1 2
- 6 10.0000 -1 2
- 7 0.0500 -1 2
- 8 0.3700 -1 2
- 9 0.3700 -1 2
- 10 0.0500 -1 2
- 11 10.0000 -1 2
- 12 11.6000 -1 2
- 13 0.0000 -1 2
- 14 11.6000 -1 2
-
-Atoms
-
- 1 1 1 -0.500000 17.047000885 14.098999977 3.625000000
- 2 1 2 0.360000 16.238992691 14.681707382 3.886676073
- 3 1 2 0.360000 17.917675018 14.581335068 3.889913321
- 4 1 2 0.360000 17.039421082 13.939416885 2.607465982
- 5 1 3 0.320000 16.966999054 12.784000397 4.337999821
- 6 1 4 0.100000 16.972635269 11.928232193 3.662923098
- 7 1 5 0.380000 15.685000420 12.755000114 5.132999897
- 8 1 6 -0.380000 15.267999649 13.824999809 5.593999863
- 9 1 7 -0.070000 18.170000076 12.703000069 5.336999893
- 10 1 4 0.100000 18.120826721 13.621001244 5.922624588
- 11 1 8 -0.380000 19.333999634 12.829000473 4.462999821
- 12 1 9 0.350000 19.691650391 13.794054985 4.503693104
- 13 1 10 -0.300000 18.149999619 11.545999527 6.303999901
- 14 1 4 0.100000 19.007284164 11.616475105 6.973474979
- 15 1 4 0.100000 17.230155945 11.575787544 6.888035774
- 16 1 4 0.100000 18.198083878 10.608263016 5.750428200
- 17 2 11 -0.500000 15.114999771 11.555000305 5.264999866
- 18 2 2 0.280000 15.528337479 10.717791557 4.830105782
- 19 2 3 0.120000 13.855999947 11.468999863 6.065999985
- 20 2 4 0.100000 13.508913994 12.491562843 6.214313030
- 21 2 5 0.380000 14.163999557 10.784999847 7.379000187
- 22 2 6 -0.380000 14.993000031 9.862000465 7.442999840
- 23 2 7 -0.070000 12.732000351 10.711000443 5.261000156
- 24 2 4 0.100000 11.753349304 10.621357918 5.732493877
- 25 2 8 -0.380000 13.307999611 9.439000130 4.926000118
- 26 2 9 0.350000 12.585855484 8.833214760 4.510751247
- 27 2 10 -0.300000 12.484000206 11.442000389 3.894999981
- 28 2 4 0.100000 11.803796768 10.849267006 3.283370495
- 29 2 4 0.100000 12.044157028 12.421771049 4.081242085
- 30 2 4 0.100000 13.431519508 11.563512802 3.370076180
- 31 3 11 -0.500000 13.487999916 11.241000175 8.416999817
- 32 3 2 0.280000 12.810626030 12.002311707 8.267102242
- 33 3 3 0.120000 13.659999847 10.706999779 9.786999702
- 34 3 4 0.100000 14.238283157 9.783084869 9.778588295
- 35 3 5 0.380000 12.269000053 10.430999756 10.322999954
- 36 3 6 -0.380000 11.392999649 11.307999611 10.185000420
- 37 3 12 -0.300000 14.368000031 11.748000145 10.690999985
- 38 3 4 0.100000 13.670405388 12.570071220 10.851186752
- 39 3 4 0.100000 14.606354713 11.254445076 11.633172989
- 40 3 13 0.100000 15.885000229 12.425999641 10.015999794
- 41 4 11 -0.500000 12.019000053 9.272000313 10.928000450
- 42 4 2 0.280000 12.770128250 8.579818726 11.060630798
- 43 4 3 0.120000 10.645999908 8.991000175 11.407999992
- 44 4 4 0.100000 10.045209885 9.855814934 11.126492500
- 45 4 5 0.380000 10.654000282 8.793000221 12.918999672
- 46 4 6 -0.380000 11.659000397 8.295999527 13.491000175
- 47 4 12 -0.300000 10.057000160 7.751999855 10.682000160
- 48 4 4 0.100000 10.731808662 6.925758839 10.905740738
- 49 4 4 0.100000 9.122684479 7.521792412 11.194015503
- 50 4 13 0.100000 9.836999893 8.017999649 8.904000282
- 51 5 11 -0.420000 9.560999870 9.107999802 13.562999725
- 52 5 3 0.060000 9.447999954 9.034000397 15.012000084
- 53 5 4 0.100000 10.341467857 9.534400940 15.385380745
- 54 5 12 0.060000 8.366000175 9.803999901 12.958000183
- 55 5 4 0.100000 8.002507210 9.270477295 12.079748154
- 56 5 4 0.100000 8.616027832 10.819077492 12.649448395
- 57 5 5 0.380000 9.288000107 7.670000076 15.605999947
- 58 5 6 -0.380000 9.489999771 7.519000053 16.819000244
- 59 5 12 -0.200000 8.229999542 9.956999779 15.345000267
- 60 5 4 0.100000 7.714309216 9.644173622 16.252912521
- 61 5 4 0.100000 8.527364731 10.997467041 15.475772858
- 62 5 12 -0.200000 7.337999821 9.786000252 14.114000320
- 63 5 4 0.100000 6.782078266 8.848659515 14.135046959
- 64 5 4 0.100000 6.614880562 10.595389366 14.013560295
- 65 6 11 -0.500000 8.875000000 6.685999870 14.795999527
- 66 6 2 0.280000 8.693690300 6.898229599 13.804543495
- 67 6 3 0.120000 8.673000336 5.314000130 15.279000282
- 68 6 4 0.100000 9.487320900 5.098019123 15.970617294
- 69 6 5 0.380000 8.753000259 4.375999928 14.083000183
- 70 6 6 -0.380000 8.725999832 4.857999802 12.923000336
- 71 6 12 -0.170000 7.340000153 5.120999813 15.996000290
- 72 6 4 0.100000 7.303732872 4.135610104 16.460533142
- 73 6 4 0.100000 7.204785347 5.896010399 16.750438690
- 74 6 8 -0.380000 6.274000168 5.219999790 15.031000137
- 75 6 9 0.350000 6.086399078 6.211903572 14.826469421
- 76 7 11 -0.500000 8.880999565 3.075000048 14.357999802
- 77 7 2 0.280000 8.958233833 2.761164188 15.335978508
- 78 7 3 0.120000 8.911999702 2.082999945 13.258000374
- 79 7 4 0.100000 9.752125740 2.304961205 12.599957466
- 80 7 5 0.380000 7.580999851 2.089999914 12.505999565
- 81 7 6 -0.380000 7.670000076 2.030999899 11.244999886
- 82 7 7 -0.100000 9.206999779 0.676999986 13.923999786
- 83 7 4 0.100000 8.631069183 0.572530746 14.843504906
- 84 7 12 -0.200000 10.713999748 0.702000022 14.312000275
- 85 7 4 0.100000 11.291265488 0.728613675 13.387794495
- 86 7 4 0.100000 10.887344360 1.603095889 14.900283813
- 87 7 10 -0.300000 8.810999870 -0.476999998 12.968999863
- 88 7 4 0.100000 9.032923698 -1.433422685 13.442394257
- 89 7 4 0.100000 7.744652271 -0.418968171 12.750744820
- 90 7 4 0.100000 9.376438141 -0.391609550 12.041049957
- 91 7 10 -0.300000 11.185000420 -0.515999973 15.142000198
- 92 7 4 0.100000 11.020709038 -1.430322766 14.571805000
- 93 7 4 0.100000 12.246717453 -0.414458960 15.366830826
- 94 7 4 0.100000 10.619837761 -0.562440276 16.072879791
- 95 8 11 -0.500000 6.458000183 2.161999941 13.159000397
- 96 8 2 0.280000 6.476118088 2.187154531 14.188533783
- 97 8 3 0.120000 5.144999981 2.209000111 12.453000069
- 98 8 4 0.100000 5.026936531 1.265246391 11.920561790
- 99 8 5 0.380000 5.114999771 3.378999949 11.461000443
- 100 8 6 -0.380000 4.664000034 3.267999887 10.343000412
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-
-Bonds
-
- 1 1 1 5
- 2 2 1 3
- 3 2 1 4
- 4 2 1 2
- 5 3 5 7
- 6 4 5 9
- 7 5 5 6
- 8 6 7 8
- 9 7 7 17
- 10 8 9 13
- 11 9 9 11
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- 15 12 15 13
- 16 12 16 13
- 17 13 19 17
- 18 14 18 17
- 19 3 19 21
- 20 4 19 23
- 21 5 19 20
- 22 6 21 22
- 23 7 21 31
- 24 8 23 27
- 25 9 23 25
- 26 10 24 23
- 27 11 25 26
- 28 12 28 27
- 29 12 29 27
- 30 12 30 27
- 31 13 33 31
- 32 14 32 31
- 33 3 33 35
- 34 15 33 37
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- 36 6 35 36
- 37 7 35 41
- 38 16 37 40
- 39 17 38 37
- 40 17 39 37
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- 44 3 43 45
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- 47 6 45 46
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- 55 3 52 57
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- 745 11 401 403 420
- 746 68 401 405 408
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- 748 69 407 405 408
- 749 32 401 405 406
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- 883 49 480 478 485
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- 962 39 520 519 516
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- 967 23 523 522 514
- 968 76 527 524 522
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- 978 22 530 529 531
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- 985 26 532 531 529
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- 987 10 534 533 539
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- 1001 25 545 541 539
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- 1118 32 599 603 604
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- 1181 61 641 640 642
-
-Dihedrals
-
- 1 1 3 1 5 7
- 2 2 3 1 5 9
- 3 3 3 1 5 6
- 4 1 4 1 5 7
- 5 2 4 1 5 9
- 6 3 4 1 5 6
- 7 1 2 1 5 7
- 8 2 2 1 5 9
- 9 3 2 1 5 6
- 10 4 9 5 7 8
- 11 5 9 5 7 17
- 12 6 1 5 7 8
- 13 7 1 5 7 17
- 14 8 6 5 7 8
- 15 9 6 5 7 17
- 16 10 7 5 9 13
- 17 11 7 5 9 11
- 18 12 7 5 9 10
- 19 13 1 5 9 13
- 20 14 1 5 9 11
- 21 15 1 5 9 10
- 22 16 6 5 9 13
- 23 17 6 5 9 11
- 24 18 6 5 9 10
- 25 19 8 7 17 19
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- 30 23 11 9 13 15
- 31 23 11 9 13 16
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- 33 24 5 9 13 15
- 34 24 5 9 13 16
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- 41 29 21 19 17 7
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- 43 31 20 19 17 7
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- 47 4 23 19 21 22
- 48 5 23 19 21 31
- 49 35 17 19 21 22
- 50 36 17 19 21 31
- 51 8 20 19 21 22
- 52 9 20 19 21 31
- 53 10 21 19 23 27
- 54 11 21 19 23 25
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- 56 37 17 19 23 27
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- 58 39 17 19 23 24
- 59 16 20 19 23 27
- 60 17 20 19 23 25
- 61 18 20 19 23 24
- 62 19 22 21 31 33
- 63 20 22 21 31 32
- 64 21 19 21 31 33
- 65 22 19 21 31 32
- 66 23 25 23 27 28
- 67 23 25 23 27 29
- 68 23 25 23 27 30
- 69 24 19 23 27 28
- 70 24 19 23 27 29
- 71 24 19 23 27 30
- 72 25 24 23 27 28
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- 74 25 24 23 27 30
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- 308 29 115 113 111 99
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- 311 32 115 113 111 112
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- 1200 35 441 443 445 446
- 1201 36 441 443 445 451
- 1202 8 444 443 445 446
- 1203 9 444 443 445 451
- 1204 44 445 443 447 450
- 1205 45 445 443 447 448
- 1206 45 445 443 447 449
- 1207 46 441 443 447 450
- 1208 47 441 443 447 448
- 1209 47 441 443 447 449
- 1210 48 444 443 447 450
- 1211 49 444 443 447 448
- 1212 49 444 443 447 449
- 1213 19 446 445 451 453
- 1214 20 446 445 451 452
- 1215 21 443 445 451 453
- 1216 22 443 445 451 452
- 1217 50 443 447 450 50
- 1218 51 448 447 450 50
- 1219 51 449 447 450 50
- 1220 29 455 453 451 445
- 1221 30 457 453 451 445
- 1222 31 454 453 451 445
- 1223 32 455 453 451 452
- 1224 33 457 453 451 452
- 1225 34 454 453 451 452
- 1226 4 457 453 455 456
- 1227 5 457 453 455 470
- 1228 35 451 453 455 456
- 1229 36 451 453 455 470
- 1230 8 454 453 455 456
- 1231 9 454 453 455 470
- 1232 10 455 453 457 462
- 1233 76 455 453 457 459
- 1234 12 455 453 457 458
- 1235 37 451 453 457 462
- 1236 77 451 453 457 459
- 1237 39 451 453 457 458
- 1238 16 454 453 457 462
- 1239 78 454 453 457 459
- 1240 18 454 453 457 458
- 1241 19 456 455 470 472
- 1242 20 456 455 470 471
- 1243 21 453 455 470 472
- 1244 22 453 455 470 471
- 1245 79 459 457 462 463
- 1246 79 459 457 462 464
- 1247 79 459 457 462 465
- 1248 24 453 457 462 463
- 1249 24 453 457 462 464
- 1250 24 453 457 462 465
- 1251 25 458 457 462 463
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- 1253 25 458 457 462 465
- 1254 80 462 457 459 466
- 1255 81 462 457 459 460
- 1256 81 462 457 459 461
- 1257 82 453 457 459 466
- 1258 83 453 457 459 460
- 1259 83 453 457 459 461
- 1260 84 458 457 459 466
- 1261 85 458 457 459 460
- 1262 85 458 457 459 461
- 1263 86 467 466 459 457
- 1264 86 468 466 459 457
- 1265 86 469 466 459 457
- 1266 87 467 466 459 460
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- 1268 87 469 466 459 460
- 1269 87 467 466 459 461
- 1270 87 468 466 459 461
- 1271 87 469 466 459 461
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- 1273 30 476 472 470 455
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- 1276 33 476 472 470 471
- 1277 34 473 472 470 471
- 1278 4 476 472 474 475
- 1279 5 476 472 474 489
- 1280 35 470 472 474 475
- 1281 36 470 472 474 489
- 1282 8 473 472 474 475
- 1283 9 473 472 474 489
- 1284 10 474 472 476 481
- 1285 76 474 472 476 478
- 1286 12 474 472 476 477
- 1287 37 470 472 476 481
- 1288 77 470 472 476 478
- 1289 39 470 472 476 477
- 1290 16 473 472 476 481
- 1291 78 473 472 476 478
- 1292 18 473 472 476 477
- 1293 19 475 474 489 491
- 1294 20 475 474 489 490
- 1295 21 472 474 489 491
- 1296 22 472 474 489 490
- 1297 79 478 476 481 482
- 1298 79 478 476 481 483
- 1299 79 478 476 481 484
- 1300 24 472 476 481 482
- 1301 24 472 476 481 483
- 1302 24 472 476 481 484
- 1303 25 477 476 481 482
- 1304 25 477 476 481 483
- 1305 25 477 476 481 484
- 1306 80 481 476 478 485
- 1307 81 481 476 478 479
- 1308 81 481 476 478 480
- 1309 82 472 476 478 485
- 1310 83 472 476 478 479
- 1311 83 472 476 478 480
- 1312 84 477 476 478 485
- 1313 85 477 476 478 479
- 1314 85 477 476 478 480
- 1315 86 486 485 478 476
- 1316 86 487 485 478 476
- 1317 86 488 485 478 476
- 1318 87 486 485 478 479
- 1319 87 487 485 478 479
- 1320 87 488 485 478 479
- 1321 87 486 485 478 480
- 1322 87 487 485 478 480
- 1323 87 488 485 478 480
- 1324 29 493 491 489 474
- 1325 30 495 491 489 474
- 1326 31 492 491 489 474
- 1327 32 493 491 489 490
- 1328 33 495 491 489 490
- 1329 34 492 491 489 490
- 1330 4 495 491 493 494
- 1331 5 495 491 493 508
- 1332 35 489 491 493 494
- 1333 36 489 491 493 508
- 1334 8 492 491 493 494
- 1335 9 492 491 493 508
- 1336 10 493 491 495 500
- 1337 76 493 491 495 497
- 1338 12 493 491 495 496
- 1339 37 489 491 495 500
- 1340 77 489 491 495 497
- 1341 39 489 491 495 496
- 1342 16 492 491 495 500
- 1343 78 492 491 495 497
- 1344 18 492 491 495 496
- 1345 19 494 493 508 509
- 1346 53 494 493 508 511
- 1347 21 491 493 508 509
- 1348 54 491 493 508 511
- 1349 79 497 495 500 501
- 1350 79 497 495 500 502
- 1351 79 497 495 500 503
- 1352 24 491 495 500 501
- 1353 24 491 495 500 502
- 1354 24 491 495 500 503
- 1355 25 496 495 500 501
- 1356 25 496 495 500 502
- 1357 25 496 495 500 503
- 1358 80 500 495 497 504
- 1359 81 500 495 497 498
- 1360 81 500 495 497 499
- 1361 82 491 495 497 504
- 1362 83 491 495 497 498
- 1363 83 491 495 497 499
- 1364 84 496 495 497 504
- 1365 85 496 495 497 498
- 1366 85 496 495 497 499
- 1367 86 505 504 497 495
- 1368 86 506 504 497 495
- 1369 86 507 504 497 495
- 1370 87 505 504 497 498
- 1371 87 506 504 497 498
- 1372 87 507 504 497 498
- 1373 87 505 504 497 499
- 1374 87 506 504 497 499
- 1375 87 507 504 497 499
- 1376 55 514 509 508 511
- 1377 56 516 509 508 511
- 1378 57 510 509 508 511
- 1379 29 514 509 508 493
- 1380 40 516 509 508 493
- 1381 31 510 509 508 493
- 1382 58 509 508 511 519
- 1383 59 509 508 511 512
- 1384 59 509 508 511 513
- 1385 60 493 508 511 519
- 1386 61 493 508 511 512
- 1387 61 493 508 511 513
- 1388 42 516 509 514 515
- 1389 43 516 509 514 522
- 1390 35 508 509 514 515
- 1391 36 508 509 514 522
- 1392 8 510 509 514 515
- 1393 9 510 509 514 522
- 1394 62 514 509 516 519
- 1395 45 514 509 516 517
- 1396 45 514 509 516 518
- 1397 63 508 509 516 519
- 1398 47 508 509 516 517
- 1399 47 508 509 516 518
- 1400 64 510 509 516 519
- 1401 49 510 509 516 517
- 1402 49 510 509 516 518
- 1403 65 508 511 519 516
- 1404 66 520 519 511 508
- 1405 66 521 519 511 508
- 1406 67 512 511 519 516
- 1407 68 512 511 519 520
- 1408 68 512 511 519 521
- 1409 67 513 511 519 516
- 1410 68 513 511 519 520
- 1411 68 513 511 519 521
- 1412 125 515 514 522 524
- 1413 20 515 514 522 523
- 1414 126 509 514 522 524
- 1415 22 509 514 522 523
- 1416 69 509 516 519 511
- 1417 70 509 516 519 520
- 1418 70 509 516 519 521
- 1419 67 517 516 519 511
- 1420 68 517 516 519 520
- 1421 68 517 516 519 521
- 1422 67 518 516 519 511
- 1423 68 518 516 519 520
- 1424 68 518 516 519 521
- 1425 127 514 522 524 527
- 1426 128 514 522 524 525
- 1427 128 514 522 524 526
- 1428 129 523 522 524 527
- 1429 130 523 522 524 525
- 1430 130 523 522 524 526
- 1431 131 528 527 524 522
- 1432 132 529 527 524 522
- 1433 133 528 527 524 525
- 1434 134 529 527 524 525
- 1435 133 528 527 524 526
- 1436 134 529 527 524 526
- 1437 19 528 527 529 531
- 1438 20 528 527 529 530
- 1439 135 524 527 529 531
- 1440 136 524 527 529 530
- 1441 29 533 531 529 527
- 1442 89 535 531 529 527
- 1443 31 532 531 529 527
- 1444 32 533 531 529 530
- 1445 90 535 531 529 530
- 1446 34 532 531 529 530
- 1447 91 535 531 533 534
- 1448 92 535 531 533 539
- 1449 35 529 531 533 534
- 1450 36 529 531 533 539
- 1451 8 532 531 533 534
- 1452 9 532 531 533 539
- 1453 93 533 531 535 536
- 1454 93 533 531 535 537
- 1455 93 533 531 535 538
- 1456 94 529 531 535 536
- 1457 94 529 531 535 537
- 1458 94 529 531 535 538
- 1459 95 532 531 535 536
- 1460 95 532 531 535 537
- 1461 95 532 531 535 538
- 1462 19 534 533 539 541
- 1463 20 534 533 539 540
- 1464 21 531 533 539 541
- 1465 22 531 533 539 540
- 1466 29 543 541 539 533
- 1467 30 545 541 539 533
- 1468 31 542 541 539 533
- 1469 32 543 541 539 540
- 1470 33 545 541 539 540
- 1471 34 542 541 539 540
- 1472 4 545 541 543 544
- 1473 5 545 541 543 553
- 1474 35 539 541 543 544
- 1475 36 539 541 543 553
- 1476 8 542 541 543 544
- 1477 9 542 541 543 553
- 1478 10 543 541 545 549
- 1479 11 543 541 545 547
- 1480 12 543 541 545 546
- 1481 37 539 541 545 549
- 1482 38 539 541 545 547
- 1483 39 539 541 545 546
- 1484 16 542 541 545 549
- 1485 17 542 541 545 547
- 1486 18 542 541 545 546
- 1487 19 544 543 553 555
- 1488 20 544 543 553 554
- 1489 21 541 543 553 555
- 1490 22 541 543 553 554
- 1491 23 547 545 549 550
- 1492 23 547 545 549 551
- 1493 23 547 545 549 552
- 1494 24 541 545 549 550
- 1495 24 541 545 549 551
- 1496 24 541 545 549 552
- 1497 25 546 545 549 550
- 1498 25 546 545 549 551
- 1499 25 546 545 549 552
- 1500 26 549 545 547 548
- 1501 27 541 545 547 548
- 1502 28 546 545 547 548
- 1503 29 557 555 553 543
- 1504 40 559 555 553 543
- 1505 31 556 555 553 543
- 1506 32 557 555 553 554
- 1507 41 559 555 553 554
- 1508 34 556 555 553 554
- 1509 42 559 555 557 558
- 1510 43 559 555 557 563
- 1511 35 553 555 557 558
- 1512 36 553 555 557 563
- 1513 8 556 555 557 558
- 1514 9 556 555 557 563
- 1515 44 557 555 559 562
- 1516 45 557 555 559 560
- 1517 45 557 555 559 561
- 1518 46 553 555 559 562
- 1519 47 553 555 559 560
- 1520 47 553 555 559 561
- 1521 48 556 555 559 562
- 1522 49 556 555 559 560
- 1523 49 556 555 559 561
- 1524 19 558 557 563 564
- 1525 53 558 557 563 566
- 1526 21 555 557 563 564
- 1527 54 555 557 563 566
- 1528 50 555 559 562 40
- 1529 51 560 559 562 40
- 1530 51 561 559 562 40
- 1531 55 569 564 563 566
- 1532 56 571 564 563 566
- 1533 57 565 564 563 566
- 1534 29 569 564 563 557
- 1535 40 571 564 563 557
- 1536 31 565 564 563 557
- 1537 58 564 563 566 574
- 1538 59 564 563 566 567
- 1539 59 564 563 566 568
- 1540 60 557 563 566 574
- 1541 61 557 563 566 567
- 1542 61 557 563 566 568
- 1543 42 571 564 569 570
- 1544 43 571 564 569 577
- 1545 35 563 564 569 570
- 1546 36 563 564 569 577
- 1547 8 565 564 569 570
- 1548 9 565 564 569 577
- 1549 62 569 564 571 574
- 1550 45 569 564 571 572
- 1551 45 569 564 571 573
- 1552 63 563 564 571 574
- 1553 47 563 564 571 572
- 1554 47 563 564 571 573
- 1555 64 565 564 571 574
- 1556 49 565 564 571 572
- 1557 49 565 564 571 573
- 1558 65 563 566 574 571
- 1559 66 575 574 566 563
- 1560 66 576 574 566 563
- 1561 67 567 566 574 571
- 1562 68 567 566 574 575
- 1563 68 567 566 574 576
- 1564 67 568 566 574 571
- 1565 68 568 566 574 575
- 1566 68 568 566 574 576
- 1567 125 570 569 577 579
- 1568 20 570 569 577 578
- 1569 126 564 569 577 579
- 1570 22 564 569 577 578
- 1571 69 564 571 574 566
- 1572 70 564 571 574 575
- 1573 70 564 571 574 576
- 1574 67 572 571 574 566
- 1575 68 572 571 574 575
- 1576 68 572 571 574 576
- 1577 67 573 571 574 566
- 1578 68 573 571 574 575
- 1579 68 573 571 574 576
- 1580 127 569 577 579 582
- 1581 128 569 577 579 580
- 1582 128 569 577 579 581
- 1583 129 578 577 579 582
- 1584 130 578 577 579 580
- 1585 130 578 577 579 581
- 1586 131 583 582 579 577
- 1587 132 584 582 579 577
- 1588 133 583 582 579 580
- 1589 134 584 582 579 580
- 1590 133 583 582 579 581
- 1591 134 584 582 579 581
- 1592 19 583 582 584 586
- 1593 20 583 582 584 585
- 1594 135 579 582 584 586
- 1595 136 579 582 584 585
- 1596 29 588 586 584 582
- 1597 40 590 586 584 582
- 1598 31 587 586 584 582
- 1599 32 588 586 584 585
- 1600 41 590 586 584 585
- 1601 34 587 586 584 585
- 1602 42 590 586 588 589
- 1603 43 590 586 588 597
- 1604 35 584 586 588 589
- 1605 36 584 586 588 597
- 1606 8 587 586 588 589
- 1607 9 587 586 588 597
- 1608 101 588 586 590 593
- 1609 45 588 586 590 591
- 1610 45 588 586 590 592
- 1611 102 584 586 590 593
- 1612 47 584 586 590 591
- 1613 47 584 586 590 592
- 1614 103 587 586 590 593
- 1615 49 587 586 590 591
- 1616 49 587 586 590 592
- 1617 19 589 588 597 599
- 1618 20 589 588 597 598
- 1619 21 586 588 597 599
- 1620 22 586 588 597 598
- 1621 104 594 593 590 586
- 1622 147 595 593 590 586
- 1623 106 594 593 590 591
- 1624 141 595 593 590 591
- 1625 106 594 593 590 592
- 1626 141 595 593 590 592
- 1627 142 594 593 595 596
- 1628 143 590 593 595 596
- 1629 29 601 599 597 588
- 1630 40 603 599 597 588
- 1631 31 600 599 597 588
- 1632 32 601 599 597 598
- 1633 41 603 599 597 598
- 1634 34 600 599 597 598
- 1635 42 603 599 601 602
- 1636 43 603 599 601 618
- 1637 35 597 599 601 602
- 1638 36 597 599 601 618
- 1639 8 600 599 601 602
- 1640 9 600 599 601 618
- 1641 110 601 599 603 606
- 1642 45 601 599 603 604
- 1643 45 601 599 603 605
- 1644 111 597 599 603 606
- 1645 47 597 599 603 604
- 1646 47 597 599 603 605
- 1647 112 600 599 603 606
- 1648 49 600 599 603 604
- 1649 49 600 599 603 605
- 1650 19 602 601 618 620
- 1651 20 602 601 618 619
- 1652 21 599 601 618 620
- 1653 22 599 601 618 619
- 1654 113 599 603 606 607
- 1655 113 599 603 606 609
- 1656 114 604 603 606 607
- 1657 114 604 603 606 609
- 1658 114 605 603 606 607
- 1659 114 605 603 606 609
- 1660 115 609 606 607 611
- 1661 116 608 607 606 609
- 1662 117 603 606 607 611
- 1663 118 608 607 606 603
- 1664 115 607 606 609 613
- 1665 116 610 609 606 607
- 1666 117 603 606 609 613
- 1667 118 610 609 606 603
- 1668 115 606 607 611 615
- 1669 116 612 611 607 606
- 1670 116 608 607 611 615
- 1671 119 608 607 611 612
- 1672 115 606 609 613 615
- 1673 116 614 613 609 606
- 1674 116 610 609 613 615
- 1675 119 610 609 613 614
- 1676 144 616 615 611 607
- 1677 115 607 611 615 613
- 1678 145 612 611 615 616
- 1679 116 612 611 615 613
- 1680 144 616 615 613 609
- 1681 115 609 613 615 611
- 1682 145 614 613 615 616
- 1683 116 614 613 615 611
- 1684 146 617 616 615 613
- 1685 146 617 616 615 611
- 1686 29 622 620 618 601
- 1687 89 624 620 618 601
- 1688 31 621 620 618 601
- 1689 32 622 620 618 619
- 1690 90 624 620 618 619
- 1691 34 621 620 618 619
- 1692 91 624 620 622 623
- 1693 92 624 620 622 628
- 1694 35 618 620 622 623
- 1695 36 618 620 622 628
- 1696 8 621 620 622 623
- 1697 9 621 620 622 628
- 1698 93 622 620 624 625
- 1699 93 622 620 624 626
- 1700 93 622 620 624 627
- 1701 94 618 620 624 625
- 1702 94 618 620 624 626
- 1703 94 618 620 624 627
- 1704 95 621 620 624 625
- 1705 95 621 620 624 626
- 1706 95 621 620 624 627
- 1707 19 623 622 628 630
- 1708 20 623 622 628 629
- 1709 21 620 622 628 630
- 1710 22 620 622 628 629
- 1711 148 632 630 628 622
- 1712 40 635 630 628 622
- 1713 31 631 630 628 622
- 1714 149 632 630 628 629
- 1715 41 635 630 628 629
- 1716 34 631 630 628 629
- 1717 150 635 630 632 633
- 1718 150 635 630 632 634
- 1719 151 628 630 632 633
- 1720 151 628 630 632 634
- 1721 152 631 630 632 633
- 1722 152 631 630 632 634
- 1723 153 632 630 635 638
- 1724 154 632 630 635 636
- 1725 154 632 630 635 637
- 1726 102 628 630 635 638
- 1727 47 628 630 635 636
- 1728 47 628 630 635 637
- 1729 103 631 630 635 638
- 1730 49 631 630 635 636
- 1731 49 631 630 635 637
- 1732 104 639 638 635 630
- 1733 105 640 638 635 630
- 1734 106 639 638 635 636
- 1735 107 640 638 635 636
- 1736 106 639 638 635 637
- 1737 107 640 638 635 637
- 1738 108 639 638 640 641
- 1739 108 639 638 640 642
- 1740 109 635 638 640 641
- 1741 109 635 638 640 642
-
-Impropers
-
- 1 1 5 7 17 8
- 2 2 7 17 19 18
- 3 1 19 21 31 22
- 4 2 21 31 33 32
- 5 1 33 35 41 36
- 6 2 35 41 43 42
- 7 1 43 45 51 46
- 8 3 45 51 52 54
- 9 1 52 57 65 58
- 10 2 57 65 67 66
- 11 1 67 69 76 70
- 12 2 69 76 78 77
- 13 1 78 80 95 81
- 14 2 80 95 97 96
- 15 1 97 99 111 100
- 16 2 99 111 113 112
- 17 1 113 115 121 116
- 18 2 115 121 123 122
- 19 1 123 125 144 126
- 20 4 136 137 141 138
- 21 5 139 138 137 140
- 22 5 142 141 137 143
- 23 2 125 144 146 145
- 24 1 146 148 155 149
- 25 2 148 155 157 156
- 26 1 157 159 169 160
- 27 6 161 164 166 165
- 28 7 167 166 164 168
- 29 2 159 169 171 170
- 30 1 171 173 189 174
- 31 8 175 178 181 179
- 32 9 180 179 178 183
- 33 9 182 181 185 178
- 34 9 184 183 179 187
- 35 9 186 185 187 181
- 36 9 188 187 183 185
- 37 2 173 189 191 190
- 38 1 191 193 203 194
- 39 6 195 198 200 199
- 40 7 201 200 198 202
- 41 2 193 203 205 204
- 42 1 205 207 219 208
- 43 2 207 219 221 220
- 44 1 221 223 229 224
- 45 2 223 229 231 230
- 46 1 231 233 252 234
- 47 4 244 245 249 246
- 48 5 247 246 245 248
- 49 5 250 249 245 251
- 50 2 233 252 254 253
- 51 1 254 256 271 257
- 52 3 256 271 272 274
- 53 1 272 277 285 278
- 54 10 277 285 287 286
- 55 11 287 290 292 291
- 56 2 290 292 294 293
- 57 1 294 296 306 297
- 58 3 296 306 307 309
- 59 1 307 312 320 313
- 60 2 312 320 322 321
- 61 1 322 324 336 325
- 62 12 329 332 333 334
- 63 2 324 336 338 337
- 64 1 338 340 346 341
- 65 2 340 346 348 347
- 66 1 348 350 365 351
- 67 2 350 365 367 366
- 68 1 367 369 375 370
- 69 2 369 375 377 376
- 70 1 377 379 385 380
- 71 2 379 385 387 386
- 72 1 387 389 399 390
- 73 2 389 399 401 400
- 74 1 401 403 420 404
- 75 8 405 408 411 409
- 76 9 410 409 408 413
- 77 9 412 411 415 408
- 78 9 414 413 409 417
- 79 9 416 415 417 411
- 80 13 418 417 415 413
- 81 2 403 420 422 421
- 82 1 422 424 434 425
- 83 10 424 434 436 435
- 84 11 436 439 441 440
- 85 2 439 441 443 442
- 86 1 443 445 451 446
- 87 2 445 451 453 452
- 88 1 453 455 470 456
- 89 2 455 470 472 471
- 90 1 472 474 489 475
- 91 2 474 489 491 490
- 92 1 491 493 508 494
- 93 3 493 508 509 511
- 94 1 509 514 522 515
- 95 10 514 522 524 523
- 96 11 524 527 529 528
- 97 2 527 529 531 530
- 98 1 531 533 539 534
- 99 2 533 539 541 540
- 100 1 541 543 553 544
- 101 2 543 553 555 554
- 102 1 555 557 563 558
- 103 3 557 563 564 566
- 104 1 564 569 577 570
- 105 10 569 577 579 578
- 106 11 579 582 584 583
- 107 2 582 584 586 585
- 108 1 586 588 597 589
- 109 12 590 593 594 595
- 110 2 588 597 599 598
- 111 1 599 601 618 602
- 112 8 603 606 609 607
- 113 9 608 607 606 611
- 114 9 610 609 613 606
- 115 9 612 611 607 615
- 116 9 614 613 615 609
- 117 13 616 615 613 611
- 118 2 601 618 620 619
- 119 1 620 622 628 623
- 120 2 622 628 630 629
- 121 14 630 632 634 633
- 122 6 635 638 640 639
- 123 7 641 640 638 642
-
diff --git a/tools/msi2lmp/test/reference/crambin-class1.data2 b/tools/msi2lmp/test/reference/crambin-class1.data2
deleted file mode 100644
index a65271e62dcb8439860f12869fc26d845a8a3af5..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/reference/crambin-class1.data2
+++ /dev/null
@@ -1,5370 +0,0 @@
-LAMMPS data file via write_data, version 8 Jul 2013-ICMS, timestep = 14
-
-642 atoms
-19 atom types
-652 bonds
-39 bond types
-1181 angles
-92 angle types
-1741 dihedrals
-154 dihedral types
-123 impropers
-14 improper types
-
--4.5164623260000001e+00 2.4921899796000002e+01 xlo xhi
--1.9334226850000000e+00 2.2266929626000000e+01 ylo yhi
--7.9219999310000002e+00 2.1079420089999999e+01 zlo zhi
-
-Masses
-
-1 14.0067
-2 1.00797
-3 12.0112
-4 1.00797
-5 12.0112
-6 15.9994
-7 12.0112
-8 15.9994
-9 1.00797
-10 12.0112
-11 14.0067
-12 12.0112
-13 32.064
-14 12.0112
-15 14.0067
-16 12.0112
-17 12.0112
-18 12.0112
-19 15.9994
-
-Pair Coeffs
-
-1 0.167 3.50123
-2 0 0
-3 0.039 3.87541
-4 0.038 2.44997
-5 0.148 3.61705
-6 0.228 2.85978
-7 0.039 3.87541
-8 0.228 2.85978
-9 0 0
-10 0.039 3.87541
-11 0.167 3.50123
-12 0.039 3.87541
-13 0.0429759 3.36775
-14 0.148 3.61705
-15 0.167 3.50123
-16 0.148 3.61705
-17 0.039 3.87541
-18 0.148 3.61705
-19 0.228 2.85978
-
-Bond Coeffs
-
-1 356.599 1.47
-2 457.459 1.026
-3 283.092 1.52
-4 322.716 1.526
-5 340.618 1.105
-6 615.322 1.23
-7 388 1.32
-8 322.716 1.526
-9 384 1.42
-10 340.618 1.105
-11 540.634 0.96
-12 340.618 1.105
-13 377.575 1.46
-14 483.451 1.026
-15 322.716 1.526
-16 228 1.8
-17 340.618 1.105
-18 180 2
-19 377.575 1.46
-20 322.716 1.526
-21 384 1.42
-22 322.716 1.526
-23 322.716 1.526
-24 322.716 1.526
-25 388 1.32
-26 388 1.32
-27 457.459 1.026
-28 283.092 1.52
-29 388 1.32
-30 283.092 1.51
-31 480 1.34
-32 363.416 1.08
-33 377.575 1.46
-34 283.092 1.52
-35 340.618 1.105
-36 400 1.37
-37 384 1.37
-38 283.092 1.52
-39 540 1.25
-
-Angle Coeffs
-
-1 41.6 110
-2 36 105.5
-3 46.6 110.5
-4 50 109.5
-5 45 109.5
-6 50 109.5
-7 44.4 110
-8 57.3 109.5
-9 68 120
-10 68 120
-11 53.5 114.1
-12 70 109.5
-13 46.6 110.5
-14 44.4 110
-15 70 109.5
-16 57 109.5
-17 44.4 110
-18 58.5 106
-19 44.4 110
-20 39.5 106.4
-21 111 118
-22 35 122
-23 37.5 115
-24 50 109.5
-25 50 109.5
-26 51.5 109.5
-27 46.6 110.5
-28 50 109.5
-29 44.4 110
-30 62 109
-31 45 109
-32 44.4 110
-33 39.5 106.4
-34 75 109.5
-35 37 120
-36 111 118
-37 50 109.5
-38 51.5 109.5
-39 44.4 110
-40 46.6 110.5
-41 46.6 110.5
-42 70 109.5
-43 57 109.5
-44 58.5 106
-45 46.6 110.5
-46 46.6 110.5
-47 44.4 110
-48 46.6 110.5
-49 44.4 110
-50 44.4 110
-51 44.4 110
-52 46.6 110.5
-53 46.6 110.5
-54 50 109.5
-55 44.4 110
-56 44.4 110
-57 111 118
-58 102 120
-59 102 120
-60 37.5 115
-61 33 125
-62 46.6 110.5
-63 45 109.5
-64 68 120
-65 68 120
-66 53.5 114.1
-67 37.5 115
-68 46.6 110.5
-69 44.4 110
-70 90 120
-71 44.2 120
-72 37 120
-73 46.6 110.5
-74 111 118
-75 35 122
-76 50 109.5
-77 45 109.5
-78 51.5 109.5
-79 39.5 106.4
-80 68 120
-81 53.5 114.1
-82 46.6 110.5
-83 145 123
-84 122.8 110
-85 50 112
-86 60 120
-87 50 109
-88 46.6 110.5
-89 50 109.5
-90 45 109.5
-91 145 123
-92 68 120
-
-Dihedral Coeffs
-
-1 0.0889 1 3
-2 0.0889 1 3
-3 0.0889 1 3
-4 0 1 0
-5 0 1 0
-6 0 1 0
-7 0 1 0
-8 0 1 0
-9 0 1 0
-10 0.1581 1 3
-11 0.1581 1 3
-12 0.1581 1 3
-13 0.1581 1 3
-14 0.1581 1 3
-15 0.1581 1 3
-16 0.1581 1 3
-17 0.1581 1 3
-18 0.1581 1 3
-19 3.8 -1 2
-20 1.8 -1 2
-21 3.2 -1 2
-22 1.2 -1 2
-23 0.1581 1 3
-24 0.1581 1 3
-25 0.1581 1 3
-26 0.13 1 3
-27 0.13 1 3
-28 0.13 1 3
-29 0 1 0
-30 0 1 0
-31 0 1 0
-32 0 1 0
-33 0 1 0
-34 0 1 0
-35 0 1 0
-36 0 1 0
-37 0.1581 1 3
-38 0.1581 1 3
-39 0.1581 1 3
-40 0 1 0
-41 0 1 0
-42 0 1 0
-43 0 1 0
-44 0.1581 1 3
-45 0.1581 1 3
-46 0.1581 1 3
-47 0.1581 1 3
-48 0.1581 1 3
-49 0.1581 1 3
-50 0.14 1 3
-51 0.14 1 3
-52 5.5 1 2
-53 3.8 -1 2
-54 3.2 -1 2
-55 0 1 0
-56 0 1 0
-57 0 1 0
-58 0 1 0
-59 0 1 0
-60 0 1 0
-61 0 1 0
-62 0.1581 1 3
-63 0.1581 1 3
-64 0.1581 1 3
-65 0.1581 1 3
-66 0.1581 1 3
-67 0.1581 1 3
-68 0.1581 1 3
-69 0.1581 1 3
-70 0.1581 1 3
-71 0.1581 1 3
-72 0.1581 1 3
-73 0.1581 1 3
-74 0.13 1 3
-75 0.13 1 3
-76 0.1581 1 3
-77 0.1581 1 3
-78 0.1581 1 3
-79 0.1581 1 3
-80 0.1581 1 3
-81 0.1581 1 3
-82 0.1581 1 3
-83 0.1581 1 3
-84 0.1581 1 3
-85 0.1581 1 3
-86 0.1581 1 3
-87 0.1581 1 3
-88 0.1581 1 3
-89 0 1 0
-90 0 1 0
-91 0 1 0
-92 0 1 0
-93 0.1581 1 3
-94 0.1581 1 3
-95 0.1581 1 3
-96 0 1 0
-97 0 1 0
-98 3.4 -1 2
-99 3.4 -1 2
-100 3.4 -1 2
-101 0.1581 1 3
-102 0.1581 1 3
-103 0.1581 1 3
-104 0 1 0
-105 0 1 0
-106 0 1 0
-107 0 1 0
-108 1.5 -1 2
-109 1.5 -1 2
-110 0.1581 1 3
-111 0.1581 1 3
-112 0.1581 1 3
-113 0 1 2
-114 0 1 2
-115 3 -1 2
-116 3 -1 2
-117 3 -1 2
-118 3 -1 2
-119 3 -1 2
-120 0.1581 1 3
-121 0.1581 1 3
-122 0.1581 1 3
-123 0.1581 1 3
-124 0.1581 1 3
-125 3.8 -1 2
-126 3.2 -1 2
-127 0 1 0
-128 0 1 0
-129 0 1 0
-130 0 1 0
-131 0 1 0
-132 0 1 0
-133 0 1 0
-134 0 1 0
-135 3.2 -1 2
-136 1.2 -1 2
-137 0.1581 1 3
-138 0.1581 1 3
-139 0 1 0
-140 0 1 0
-141 0 1 0
-142 2.25 -1 2
-143 2.25 -1 2
-144 3 -1 2
-145 3 -1 2
-146 0.75 -1 2
-147 0 1 0
-148 0 1 0
-149 0 1 0
-150 0 1 0
-151 0 1 0
-152 0 1 0
-153 0.1581 1 3
-154 0.1581 1 3
-
-Improper Coeffs
-
-1 10 -1 2
-2 0.05 -1 2
-3 0.05 -1 2
-4 10 -1 2
-5 0.05 -1 2
-6 10 -1 2
-7 0.05 -1 2
-8 0.37 -1 2
-9 0.37 -1 2
-10 0.05 -1 2
-11 10 -1 2
-12 11.6 -1 2
-13 0 -1 2
-14 11.6 -1 2
-
-Atoms
-
-205 15 3 1.2000000000000000e-01 3.7980537737924789e+00 2.6031937226529807e+00 1.7526073635277539e+00 0 0 0
-206 15 4 1.0000000000000001e-01 4.1206150911734065e+00 1.8259347644113453e+00 1.0394351737385539e+00 0 0 0
-207 15 5 3.8000000000000000e-01 3.3162472616518706e+00 3.8664270800115399e+00 1.0112220159683212e+00 0 0 0
-208 15 6 -3.8000000000000000e-01 2.9414307735653700e+00 3.8105181729317974e+00 -1.6134359034643117e-01 0 0 0
-213 15 4 1.0000000000000001e-01 1.0159956219509880e+00 2.8163707568450804e+00 1.5176515854684516e+00 0 0 0
-214 15 4 1.0000000000000001e-01 1.5543050577271214e+00 1.2278132500363139e+00 9.0018133740324213e-01 0 0 0
-219 16 11 -5.0000000000000000e-01 3.3359718951345441e+00 5.0020912918988056e+00 1.7079182944700593e+00 0 0 0
-221 16 3 1.2000000000000000e-01 2.8917514252457073e+00 6.2738918147673557e+00 1.1374962559095485e+00 0 0 0
-222 16 4 1.0000000000000001e-01 1.8128581357651821e+00 6.2016218848085449e+00 9.1395939918753177e-01 0 0 0
-223 16 5 3.8000000000000000e-01 3.7205854791828377e+00 6.5972228617398887e+00 -1.1026355881848471e-01 0 0 0
-224 16 6 -3.8000000000000000e-01 3.2065680229140860e+00 7.1559460275443483e+00 -1.0696915192603067e+00 0 0 0
-228 16 13 1.0000000000000001e-01 2.6001569341503692e+00 8.9914258539477476e+00 1.6291732826869623e+00 0 0 0
-229 17 11 -5.0000000000000000e-01 4.9944994238219254e+00 6.2003664798258757e+00 -9.6067393225517037e-02 0 0 0
-252 18 11 -5.0000000000000000e-01 5.0809098722761519e+00 4.4154896459835369e+00 -2.2033486393951471e+00 0 0 0
-253 18 2 2.8000000000000003e-01 4.6339172519521910e+00 4.2420297075088094e+00 -1.2952914423948858e+00 0 0 0
-254 18 3 1.2000000000000000e-01 4.9640717517967614e+00 3.4427171535679135e+00 -3.2785847735146953e+00 0 0 0
-256 18 5 3.8000000000000000e-01 4.3985513963398475e+00 4.0048080234449852e+00 -4.5931964847707096e+00 0 0 0
-257 18 6 -3.8000000000000000e-01 4.9676278479350691e+00 3.7612291140179028e+00 -5.6603824420392241e+00 0 0 0
-258 18 12 -2.0000000000000001e-01 4.2023096913685052e+00 2.1893514996240802e+00 -2.8613969767484000e+00 0 0 0
-259 18 4 1.0000000000000001e-01 3.3237183104322883e+00 2.5128841812688765e+00 -2.2909654791044791e+00 0 0 0
-260 18 4 1.0000000000000001e-01 3.8624331883208316e+00 1.6644482185012541e+00 -3.7747488660154809e+00 0 0 0
-261 18 7 -1.0000000000000001e-01 4.9532370934153631e+00 1.1898987458939638e+00 -1.9960461339809241e+00 0 0 0
-263 18 10 -2.9999999999999999e-01 3.9305130796019507e+00 1.1249436992174117e-01 -1.6353497966981141e+00 0 0 0
-264 18 4 1.0000000000000001e-01 4.3726788115337083e+00 -6.8743411080721539e-01 -1.0143894688026740e+00 0 0 0
-265 18 4 1.0000000000000001e-01 3.0825129964851183e+00 5.5080237839065416e-01 -1.0716741019816900e+00 0 0 0
-266 18 4 1.0000000000000001e-01 3.5118530218079704e+00 -3.5729776260256713e-01 -2.5483638818319028e+00 0 0 0
-271 19 11 -4.1999999999999998e-01 3.3329703175900627e+00 4.8176623373040703e+00 -4.5717307316678433e+00 0 0 0
-272 19 3 5.9999999999999998e-02 2.7956711593666492e+00 5.3617399821985554e+00 -5.8002895395029164e+00 0 0 0
-273 19 4 1.0000000000000001e-01 2.7567181299827346e+00 4.5552493001892191e+00 -6.5437247119917474e+00 0 0 0
-274 19 12 5.9999999999999998e-02 2.4225621633958188e+00 4.9390251222089194e+00 -3.4303673215789230e+00 0 0 0
-275 19 4 1.0000000000000001e-01 2.8765817736569073e+00 5.5031826616880366e+00 -2.6101046651559288e+00 0 0 0
-276 19 4 1.0000000000000001e-01 2.1145418179328148e+00 3.9675560153737091e+00 -3.0195999242975242e+00 0 0 0
-277 19 5 3.8000000000000000e-01 3.5812921893710645e+00 6.5596906722940069e+00 -6.3214389174072290e+00 0 0 0
-278 19 6 -3.8000000000000000e-01 3.2690604611854739e+00 7.0405702099762255e+00 -7.4023354859376012e+00 0 0 0
-279 19 12 -2.0000000000000001e-01 1.3641991090034247e+00 5.7676831302017710e+00 -5.4624559792537415e+00 0 0 0
-280 19 4 1.0000000000000001e-01 1.1345363364215522e+00 6.8012463499582987e+00 -5.7802207080993711e+00 0 0 0
-281 19 4 1.0000000000000001e-01 6.3462073016903608e-01 5.0644664096208754e+00 -5.9067829511092942e+00 0 0 0
-282 19 12 -2.0000000000000001e-01 1.2219384872766719e+00 5.6890332504255898e+00 -3.9653394395210984e+00 0 0 0
-283 19 4 1.0000000000000001e-01 1.1886003508683696e+00 6.7139039951104085e+00 -3.5672081241011662e+00 0 0 0
-284 19 4 1.0000000000000001e-01 2.8574680274781000e-01 5.1686053868253632e+00 -3.7227803515004796e+00 0 0 0
-285 20 11 -5.0000000000000000e-01 4.5302037892173406e+00 7.0739737987725153e+00 -5.5369937061802750e+00 0 0 0
-286 20 2 2.8000000000000003e-01 4.7542331147080530e+00 6.6088469844815956e+00 -4.6523961200713879e+00 0 0 0
-289 20 4 1.0000000000000001e-01 5.2134099699491543e+00 8.2876052889695817e+00 -7.1037911756132797e+00 0 0 0
-290 20 5 3.8000000000000000e-01 5.0163960044803240e+00 9.4845660980019204e+00 -5.2966852487867868e+00 0 0 0
-292 21 11 -5.0000000000000000e-01 4.1693038391141748e+00 9.4202519644883775e+00 -4.2437919353476028e+00 0 0 0
-293 21 2 2.8000000000000003e-01 3.8098222124898391e+00 8.5070998964678815e+00 -3.9845895420782687e+00 0 0 0
-299 21 4 1.0000000000000001e-01 3.7144596268596888e+00 9.7446203540347511e+00 -1.5476353191567205e+00 0 0 0
-300 21 8 -3.8000000000000000e-01 2.0394702303501488e+00 9.1642241458078715e+00 -2.6335971617371539e+00 0 0 0
-301 21 9 3.4999999999999998e-01 1.1828213061661996e+00 9.5604293026635787e+00 -2.8253703091471540e+00 0 0 0
-374 26 13 1.0000000000000001e-01 4.3106739048923464e+00 9.8107883704216441e+00 1.0541459980450245e+00 0 0 0
-194 14 6 -3.8000000000000000e-01 6.2402854366849025e+00 3.1474295485438328e+00 7.1281743663705288e-01 0 0 0
-230 17 2 2.8000000000000003e-01 5.3433358481291569e+00 5.7403526501100446e+00 7.4648836948794761e-01 0 0 0
-231 17 3 1.2000000000000000e-01 5.8840180101681776e+00 6.5099263409672821e+00 -1.2021495554334325e+00 0 0 0
-232 17 4 1.0000000000000001e-01 5.6110874099935781e+00 7.5217328903828466e+00 -1.5116475054228444e+00 0 0 0
-233 17 5 3.8000000000000000e-01 5.7324830168982599e+00 5.5601406872503745e+00 -2.3883959190759558e+00 0 0 0
-234 17 6 -3.8000000000000000e-01 6.2302005878136368e+00 5.8854166346921293e+00 -3.4706384941702946e+00 0 0 0
-235 17 12 -2.0000000000000001e-01 7.3494488969293403e+00 6.5132615570013046e+00 -7.3382819925814513e-01 0 0 0
-236 17 4 1.1000000000000000e-01 7.5631789225403727e+00 5.5674955538870980e+00 -2.0211576146866134e-01 0 0 0
-237 17 4 1.1000000000000000e-01 8.0120104797209386e+00 6.5533554053701950e+00 -1.6181700693278822e+00 0 0 0
-238 17 12 -2.0000000000000001e-01 7.7070397860722384e+00 7.6823499404727764e+00 1.8640150006265027e-01 0 0 0
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-250 17 2 2.8000000000000003e-01 1.1471486938229695e+01 8.8622900268612490e+00 -2.4449870169515933e+00 0 0 0
-251 17 2 2.8000000000000003e-01 1.1052834926192393e+01 1.0073507731737413e+01 -3.7046297047107530e+00 0 0 0
-255 18 4 1.0000000000000001e-01 5.9959266608399648e+00 3.1474925830654943e+00 -3.4280334968993125e+00 0 0 0
-262 18 4 1.0000000000000001e-01 5.3660138071063983e+00 1.6610851638348074e+00 -1.0933539475300877e+00 0 0 0
-267 18 10 -2.9999999999999999e-01 6.1177403750467603e+00 5.9937308135541911e-01 -2.7637871622652583e+00 0 0 0
-268 18 4 1.0000000000000001e-01 5.7743520244163404e+00 1.5626835627462685e-01 -3.7132019955391580e+00 0 0 0
-269 18 4 1.0000000000000001e-01 6.8627891739413958e+00 1.3821109917875636e+00 -2.9955064789196078e+00 0 0 0
-270 18 4 1.0000000000000001e-01 6.6342943245646762e+00 -1.7274136226540684e-01 -2.1692645205842420e+00 0 0 0
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-295 21 4 1.0000000000000001e-01 3.1581593838202542e+00 1.1242300703507633e+01 -4.1493719181935571e+00 0 0 0
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-298 21 7 -7.0000000000000007e-02 2.9831395346344625e+00 1.0172094476892861e+01 -2.2633151820885642e+00 0 0 0
-302 21 10 -2.9999999999999999e-01 2.2661105156352259e+00 1.1326217554199545e+01 -1.5663885504787511e+00 0 0 0
-303 21 4 1.0000000000000001e-01 1.7368290502382073e+00 1.0988703598136961e+01 -6.5262585246881932e-01 0 0 0
-304 21 4 1.0000000000000001e-01 2.9801170132916752e+00 1.2116586501558219e+01 -1.2540280650829243e+00 0 0 0
-305 21 4 1.0000000000000001e-01 1.5266077144784920e+00 1.1787410239909951e+01 -2.2442299172952902e+00 0 0 0
-306 22 11 -4.1999999999999998e-01 5.0411161154611586e+00 1.2725042096927160e+01 -3.1488684366004942e+00 0 0 0
-309 22 12 5.9999999999999998e-02 3.9910312535362809e+00 1.3513054239888039e+01 -3.7875963741351812e+00 0 0 0
-310 22 4 1.0000000000000001e-01 3.1260354772452055e+00 1.3602766417008052e+01 -3.1047860507252549e+00 0 0 0
-311 22 4 1.0000000000000001e-01 3.7048136113137415e+00 1.3084921303853633e+01 -4.7634761314244320e+00 0 0 0
-315 22 4 1.0000000000000001e-01 5.1989452630924911e+00 1.5407818551996259e+01 -2.0469072543303479e+00 0 0 0
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-358 25 4 1.0000000000000001e-01 2.9703642169010552e-01 1.3730569713146521e+01 -9.4364060042815015e-02 0 0 0
-359 25 4 1.0000000000000001e-01 1.1449099019448430e+00 1.2873934657132077e+01 1.2123182071266176e+00 0 0 0
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-731 20 486 485 487
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-734 21 491 489 474
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-983 51 93 91 84
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-999 20 119 117 120
-1000 9 599 601 602
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-1006 21 630 628 622
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-1008 23 629 628 622
-1009 88 635 630 632
-1010 89 628 630 632
-1011 90 631 630 632
-1012 28 628 630 635
-1013 29 631 630 635
-1014 26 631 630 628
-1015 91 633 632 634
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-1018 62 630 635 638
-1019 63 636 635 638
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-1022 32 630 635 637
-1023 33 636 635 637
-1024 64 639 638 640
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-1030 53 622 620 624
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-1034 55 621 620 624
-1035 26 621 620 618
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-1042 20 625 624 626
-1043 20 625 624 627
-1044 20 626 624 627
-1045 51 467 466 459
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-1085 32 599 603 604
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-1087 33 604 603 605
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-1095 72 610 609 606
-1096 72 610 609 613
-1097 70 615 611 607
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-1099 72 612 611 607
-1100 70 609 613 615
-1101 72 614 613 609
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-1106 87 617 616 615
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-1108 10 544 543 553
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-1110 12 547 545 549
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-1112 14 546 545 549
-1113 15 541 545 547
-1114 16 546 545 547
-1115 17 541 545 546
-1116 19 550 549 545
-1117 19 551 549 545
-1118 19 552 549 545
-1119 20 550 549 551
-1120 20 550 549 552
-1121 20 551 549 552
-1122 21 555 553 543
-1123 22 554 553 555
-1124 23 554 553 543
-1125 27 557 555 559
-1126 24 557 555 553
-1127 5 556 555 557
-1128 28 553 555 559
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-1133 11 555 557 563
-1134 30 555 559 562
-1135 31 560 559 562
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-1137 32 555 559 560
-1138 32 555 559 561
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-1140 35 564 563 566
-1141 21 564 563 557
-1142 36 557 563 566
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-1146 28 563 564 571
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-1149 37 563 566 574
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-1152 39 567 566 574
-1153 39 568 566 574
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-1177 78 581 579 577
-1178 79 580 579 581
-1179 80 583 582 579
-1180 10 583 582 584
-1181 81 584 582 579
-
-Dihedrals
-
-1 29 207 205 203 193
-2 30 209 205 203 193
-3 31 206 205 203 193
-4 32 207 205 203 204
-5 33 209 205 203 204
-6 34 206 205 203 204
-7 4 209 205 207 208
-8 5 209 205 207 219
-9 35 203 205 207 208
-10 36 203 205 207 219
-11 8 206 205 207 208
-12 9 206 205 207 219
-13 10 207 205 209 211
-14 10 207 205 209 215
-15 12 207 205 209 210
-16 37 203 205 209 211
-17 37 203 205 209 215
-18 39 203 205 209 210
-19 16 206 205 209 211
-20 16 206 205 209 215
-21 18 206 205 209 210
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-1715 69 564 571 574 566
-1716 70 564 571 574 575
-1717 70 564 571 574 576
-1718 67 572 571 574 566
-1719 68 572 571 574 575
-1720 68 572 571 574 576
-1721 67 573 571 574 566
-1722 68 573 571 574 575
-1723 68 573 571 574 576
-1724 66 575 574 566 563
-1725 66 576 574 566 563
-1726 127 569 577 579 582
-1727 128 569 577 579 580
-1728 128 569 577 579 581
-1729 129 578 577 579 582
-1730 130 578 577 579 580
-1731 130 578 577 579 581
-1732 131 583 582 579 577
-1733 132 584 582 579 577
-1734 133 583 582 579 580
-1735 134 584 582 579 580
-1736 133 583 582 579 581
-1737 134 584 582 579 581
-1738 19 583 582 584 586
-1739 20 583 582 584 585
-1740 135 579 582 584 586
-1741 136 579 582 584 585
-
-Impropers
-
-1 1 205 207 219 208
-2 2 207 219 221 220
-3 1 221 223 229 224
-4 2 223 229 231 230
-5 2 233 252 254 253
-6 1 254 256 271 257
-7 3 256 271 272 274
-8 1 272 277 285 278
-9 10 277 285 287 286
-10 11 287 290 292 291
-11 2 290 292 294 293
-12 1 231 233 252 234
-13 4 244 245 249 246
-14 5 250 249 245 251
-15 1 294 296 306 297
-16 3 296 306 307 309
-17 2 340 346 348 347
-18 5 247 246 245 248
-19 1 307 312 320 313
-20 2 312 320 322 321
-21 1 322 324 336 325
-22 12 329 332 333 334
-23 2 324 336 338 337
-24 2 148 155 157 156
-25 1 157 159 169 160
-26 6 161 164 166 165
-27 7 167 166 164 168
-28 2 159 169 171 170
-29 2 193 203 205 204
-30 8 405 408 411 409
-31 9 412 411 415 408
-32 9 414 413 409 417
-33 9 416 415 417 411
-34 13 418 417 415 413
-35 2 35 41 43 42
-36 1 113 115 121 116
-37 2 115 121 123 122
-38 1 123 125 144 126
-39 4 136 137 141 138
-40 5 139 138 137 140
-41 5 142 141 137 143
-42 2 125 144 146 145
-43 1 146 148 155 149
-44 1 171 173 189 174
-45 8 175 178 181 179
-46 9 180 179 178 183
-47 9 182 181 185 178
-48 9 184 183 179 187
-49 9 188 187 183 185
-50 2 173 189 191 190
-51 1 191 193 203 194
-52 6 195 198 200 199
-53 7 201 200 198 202
-54 1 338 340 346 341
-55 1 348 350 365 351
-56 2 350 365 367 366
-57 1 367 369 375 370
-58 1 377 379 385 380
-59 2 379 385 387 386
-60 1 387 389 399 390
-61 2 389 399 401 400
-62 1 401 403 420 404
-63 9 410 409 408 413
-64 2 403 420 422 421
-65 1 422 424 434 425
-66 10 424 434 436 435
-67 1 19 21 31 22
-68 2 21 31 33 32
-69 1 33 35 41 36
-70 9 186 185 187 181
-71 2 369 375 377 376
-72 11 436 439 441 440
-73 2 439 441 443 442
-74 1 443 445 451 446
-75 2 445 451 453 452
-76 1 453 455 470 456
-77 2 455 470 472 471
-78 1 472 474 489 475
-79 2 474 489 491 490
-80 1 5 7 17 8
-81 2 7 17 19 18
-82 1 491 493 508 494
-83 3 493 508 509 511
-84 1 509 514 522 515
-85 10 514 522 524 523
-86 11 524 527 529 528
-87 2 527 529 531 530
-88 1 531 533 539 534
-89 2 533 539 541 540
-90 1 97 99 111 100
-91 1 43 45 51 46
-92 3 45 51 52 54
-93 1 52 57 65 58
-94 2 57 65 67 66
-95 1 67 69 76 70
-96 2 69 76 78 77
-97 1 78 80 95 81
-98 2 80 95 97 96
-99 2 99 111 113 112
-100 1 599 601 618 602
-101 2 601 618 620 619
-102 2 622 628 630 629
-103 14 630 632 634 633
-104 6 635 638 640 639
-105 7 641 640 638 642
-106 1 620 622 628 623
-107 2 582 584 586 585
-108 1 586 588 597 589
-109 12 590 593 594 595
-110 2 588 597 599 598
-111 8 603 606 609 607
-112 9 608 607 606 611
-113 9 610 609 613 606
-114 9 612 611 607 615
-115 9 614 613 615 609
-116 13 616 615 613 611
-117 1 541 543 553 544
-118 2 543 553 555 554
-119 1 555 557 563 558
-120 3 557 563 564 566
-121 1 564 569 577 570
-122 10 569 577 579 578
-123 11 579 582 584 583
diff --git a/tools/msi2lmp/test/reference/ethane-class1.data b/tools/msi2lmp/test/reference/ethane-class1.data
deleted file mode 100644
index 461dcd98c8ce5af4c9fd32df54354aadb1a4230c..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/reference/ethane-class1.data
+++ /dev/null
@@ -1,89 +0,0 @@
-LAMMPS data file from msi2lmp v3.8 for ethane-class1
-
- 8 atoms
- 7 bonds
- 12 angles
- 9 dihedrals
- 0 impropers
-
- 2 atom types
- 2 bond types
- 2 angle types
- 1 dihedral types
-
- 0.214545000 10.214545000 xlo xhi
- 0.114180000 10.114180000 ylo yhi
- -10.000145000 -0.000145000 zlo zhi
-
-Masses
-
- 1 12.011150
- 2 1.007970
-
-Pair Coeffs
-
- 1 0.1599999990 3.4745050026
- 2 0.0380000011 2.4499714540
-
-Bond Coeffs
-
- 1 322.7158 1.5260
- 2 340.6175 1.1050
-
-Angle Coeffs
-
- 1 44.4000 110.0000
- 2 39.5000 106.4000
-
-Dihedral Coeffs
-
- 1 0.1581 1 3
-
-Atoms
-
- 1 1 1 -0.080000 4.462910000 5.148330000 -5.000410000
- 2 1 1 -0.080000 5.965490000 5.079930000 -4.999750000
- 3 1 2 0.027000 4.099550000 6.054480000 -5.502500000
- 4 1 2 0.027000 4.020330000 4.288350000 -5.519840000
- 5 1 2 0.027000 4.057610000 5.156680000 -3.980190000
- 6 1 2 0.027000 6.409980000 5.944880000 -4.490510000
- 7 1 2 0.027000 6.329880000 4.179410000 -4.488110000
- 8 1 2 0.027000 6.370610000 5.061380000 -6.019850000
-
-Bonds
-
- 1 1 1 2
- 2 2 1 3
- 3 2 1 4
- 4 2 1 5
- 5 2 2 6
- 6 2 2 7
- 7 2 2 8
-
-Angles
-
- 1 1 2 1 3
- 2 1 2 1 4
- 3 1 2 1 5
- 4 2 3 1 4
- 5 2 3 1 5
- 6 2 4 1 5
- 7 1 1 2 6
- 8 1 1 2 7
- 9 1 1 2 8
- 10 2 6 2 7
- 11 2 6 2 8
- 12 2 7 2 8
-
-Dihedrals
-
- 1 1 3 1 2 6
- 2 1 3 1 2 7
- 3 1 3 1 2 8
- 4 1 4 1 2 6
- 5 1 4 1 2 7
- 6 1 4 1 2 8
- 7 1 5 1 2 6
- 8 1 5 1 2 7
- 9 1 5 1 2 8
-
diff --git a/tools/msi2lmp/test/reference/ethane-class1.data2 b/tools/msi2lmp/test/reference/ethane-class1.data2
deleted file mode 100644
index 8ed9fa4d49fea06293adba58543a016bfc627d6d..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/reference/ethane-class1.data2
+++ /dev/null
@@ -1,97 +0,0 @@
-LAMMPS data file via write_data, version 8 Jul 2013-ICMS, timestep = 25
-
-8 atoms
-2 atom types
-7 bonds
-2 bond types
-12 angles
-2 angle types
-9 dihedrals
-1 dihedral types
-
-2.1454500000000001e-01 1.0214544999999999e+01 xlo xhi
-1.1418000000000000e-01 1.0114179999999999e+01 ylo yhi
--1.0000145000000000e+01 -1.4500000000000000e-04 zlo zhi
-
-Masses
-
-1 12.0112
-2 1.00797
-
-Pair Coeffs
-
-1 0.16 3.47451
-2 0.038 2.44997
-
-Bond Coeffs
-
-1 322.716 1.526
-2 340.618 1.105
-
-Angle Coeffs
-
-1 44.4 110
-2 39.5 106.4
-
-Dihedral Coeffs
-
-1 0.1581 1 3
-
-Atoms
-
-1 1 1 -8.0000000000000002e-02 4.4522764990937773e+00 5.1487511046615282e+00 -5.0006449916203035e+00 0 0 0
-2 1 1 -8.0000000000000002e-02 5.9768273805528676e+00 5.0795969349105308e+00 -4.9996784038318287e+00 0 0 0
-3 1 2 2.7000000000000000e-02 4.0937152091648477e+00 6.0615200249591963e+00 -5.5098793516651270e+00 0 0 0
-4 1 2 2.7000000000000000e-02 4.0127917543504497e+00 4.2791840939081052e+00 -5.5219544098688100e+00 0 0 0
-5 1 2 2.7000000000000000e-02 4.0519012676248316e+00 5.1599472846238843e+00 -3.9708004333084199e+00 0 0 0
-6 1 2 2.7000000000000000e-02 6.4162840127964751e+00 5.9516990352467829e+00 -4.4826061356609284e+00 0 0 0
-7 1 2 2.7000000000000000e-02 6.3354866010086379e+00 4.1693216707285279e+00 -4.4860915956817538e+00 0 0 0
-8 1 2 2.7000000000000000e-02 6.3770772754081166e+00 5.0634198509614441e+00 -6.0295046783628319e+00 0 0 0
-
-Velocities
-
-1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-3 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-6 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-7 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-8 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-
-Bonds
-
-1 1 1 2
-2 2 1 3
-3 2 1 4
-4 2 1 5
-5 2 2 6
-6 2 2 7
-7 2 2 8
-
-Angles
-
-1 1 2 1 3
-2 1 2 1 4
-3 1 2 1 5
-4 2 3 1 4
-5 2 3 1 5
-6 2 4 1 5
-7 1 1 2 6
-8 1 1 2 7
-9 1 1 2 8
-10 2 6 2 7
-11 2 6 2 8
-12 2 7 2 8
-
-Dihedrals
-
-1 1 3 1 2 6
-2 1 3 1 2 7
-3 1 3 1 2 8
-4 1 4 1 2 6
-5 1 4 1 2 7
-6 1 4 1 2 8
-7 1 5 1 2 6
-8 1 5 1 2 7
-9 1 5 1 2 8
diff --git a/tools/msi2lmp/test/reference/ethane-class2a.data b/tools/msi2lmp/test/reference/ethane-class2a.data
deleted file mode 100644
index 4696b7a177184c57a050d2b47e5d5340d8075ff9..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/reference/ethane-class2a.data
+++ /dev/null
@@ -1,141 +0,0 @@
-LAMMPS data file from msi2lmp v3.8 for ethane-class2a
-
- 8 atoms
- 7 bonds
- 12 angles
- 9 dihedrals
- 8 impropers
-
- 2 atom types
- 2 bond types
- 2 angle types
- 1 dihedral types
- 2 improper types
-
- 0.214545000 10.214545000 xlo xhi
- 0.114180000 10.114180000 ylo yhi
- -10.000145000 -0.000145000 zlo zhi
-
-Masses
-
- 1 12.011150
- 2 1.007970
-
-Pair Coeffs
-
- 1 0.0620000000 3.8540000000
- 2 0.0230000000 2.8780000000
-
-Bond Coeffs
-
- 1 1.5300 299.6700 -501.7700 679.8100
- 2 1.1010 345.0000 -691.8900 844.6000
-
-Angle Coeffs
-
- 1 110.7700 41.4530 -10.6040 5.1290
- 2 107.6600 39.6410 -12.9210 -2.4318
-
-Dihedral Coeffs
-
- 1 -0.1432 0.0000 0.0617 0.0000 -0.1530 0.0000
-
-Improper Coeffs
-
- 1 0.0000 0.0000
- 2 0.0000 0.0000
-
-BondBond Coeffs
-
- 1 3.3872 1.5300 1.1010
- 2 5.3316 1.1010 1.1010
-
-BondAngle Coeffs
-
- 1 20.7540 11.4210 1.5300 1.1010
- 2 18.1030 18.1030 1.1010 1.1010
-
-AngleAngle Coeffs
-
- 1 0.2738 -0.4825 0.2738 110.7700 107.6600 110.7700
- 2 -0.3157 -0.3157 -0.3157 107.6600 107.6600 107.6600
-
-AngleAngleTorsion Coeffs
-
- 1 -12.5640 110.7700 110.7700
-
-EndBondTorsion Coeffs
-
-1 0.2130 0.3120 0.0777 0.2130 0.3120 0.0777 1.1010 1.1010
-
-MiddleBondTorsion Coeffs
-
- 1 -14.2610 -0.5322 -0.4864 1.5300
-
-BondBond13 Coeffs
-
- 1 0.0000 1.1010 1.1010
-
-AngleTorsion Coeffs
-
- 1 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.7700 110.7700
-
-Atoms
-
- 1 1 1 -0.080000 4.462910000 5.148330000 -5.000410000
- 2 1 1 -0.080000 5.965490000 5.079930000 -4.999750000
- 3 1 2 0.027000 4.099550000 6.054480000 -5.502500000
- 4 1 2 0.027000 4.020330000 4.288350000 -5.519840000
- 5 1 2 0.027000 4.057610000 5.156680000 -3.980190000
- 6 1 2 0.027000 6.409980000 5.944880000 -4.490510000
- 7 1 2 0.027000 6.329880000 4.179410000 -4.488110000
- 8 1 2 0.027000 6.370610000 5.061380000 -6.019850000
-
-Bonds
-
- 1 1 1 2
- 2 2 1 3
- 3 2 1 4
- 4 2 1 5
- 5 2 2 6
- 6 2 2 7
- 7 2 2 8
-
-Angles
-
- 1 1 2 1 3
- 2 1 2 1 4
- 3 1 2 1 5
- 4 2 3 1 4
- 5 2 3 1 5
- 6 2 4 1 5
- 7 1 1 2 6
- 8 1 1 2 7
- 9 1 1 2 8
- 10 2 6 2 7
- 11 2 6 2 8
- 12 2 7 2 8
-
-Dihedrals
-
- 1 1 3 1 2 6
- 2 1 3 1 2 7
- 3 1 3 1 2 8
- 4 1 4 1 2 6
- 5 1 4 1 2 7
- 6 1 4 1 2 8
- 7 1 5 1 2 6
- 8 1 5 1 2 7
- 9 1 5 1 2 8
-
-Impropers
-
- 1 1 2 1 3 4
- 2 1 2 1 3 5
- 3 1 2 1 4 5
- 4 2 3 1 4 5
- 5 1 1 2 6 7
- 6 1 1 2 6 8
- 7 1 1 2 7 8
- 8 2 6 2 7 8
-
diff --git a/tools/msi2lmp/test/reference/ethane-class2a.data2 b/tools/msi2lmp/test/reference/ethane-class2a.data2
deleted file mode 100644
index c5e77c353a2296e7695876d5a2e4be5e2e7c0ae6..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/reference/ethane-class2a.data2
+++ /dev/null
@@ -1,150 +0,0 @@
-LAMMPS data file via write_data, version 8 Jul 2013-ICMS, timestep = 16
-
-8 atoms
-2 atom types
-7 bonds
-2 bond types
-12 angles
-2 angle types
-9 dihedrals
-1 dihedral types
-8 impropers
-2 improper types
-
-2.1454500000000001e-01 1.0214544999999999e+01 xlo xhi
-1.1418000000000000e-01 1.0114179999999999e+01 ylo yhi
--1.0000145000000000e+01 -1.4500000000000000e-04 zlo zhi
-
-Masses
-
-1 12.0112
-2 1.00797
-
-Pair Coeffs
-
-1 0.062 3.854
-2 0.023 2.878
-
-Bond Coeffs
-
-1 1.53 299.67 -501.77 679.81
-2 1.101 345 -691.89 844.6
-
-Angle Coeffs
-
-1 110.77 41.453 -10.604 5.129
-2 107.66 39.641 -12.921 -2.4318
-
-BondBond Coeffs
-
-1 3.3872 1.53 1.101
-2 5.3316 1.101 1.101
-
-BondAngle Coeffs
-
-1 20.754 11.421 1.53 1.101
-2 18.103 18.103 1.101 1.101
-
-Dihedral Coeffs
-
-1 -0.1432 0 0.0617 0 -0.153 0
-
-AngleAngleTorsion Coeffs
-
-1 -12.564 110.77 110.77
-
-EndBondTorsion Coeffs
-
-1 0.213 0.312 0.0777 0.213 0.312 0.0777 1.101 1.101
-
-MiddleBondTorsion Coeffs
-
-1 -14.261 -0.5322 -0.4864 1.53
-
-BondBond13 Coeffs
-
-1 0 1.101 1.101
-
-AngleTorsion Coeffs
-
-1 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.77 110.77
-
-Improper Coeffs
-
-1 0 0
-2 0 0
-
-AngleAngle Coeffs
-
-1 0.2738 -0.4825 0.2738 110.77 107.66 110.77
-2 -0.3157 -0.3157 -0.3157 107.66 107.66 107.66
-
-Atoms
-
-1 1 1 -8.0000000000000002e-02 4.4538690479219207e+00 5.1486853324416773e+00 -5.0006672124371478e+00 0 0 0
-2 1 1 -8.0000000000000002e-02 5.9752252585627916e+00 5.0798075655744439e+00 -4.9995377368292795e+00 0 0 0
-3 1 2 2.7000000000000000e-02 4.1027087891522536e+00 6.0611385178808801e+00 -5.5071158857325999e+00 0 0 0
-4 1 2 2.7000000000000000e-02 4.0225279676710901e+00 4.2809595114650092e+00 -5.5235413488099159e+00 0 0 0
-5 1 2 2.7000000000000000e-02 4.0609984589629926e+00 5.1568927206205277e+00 -3.9720889303942837e+00 0 0 0
-6 1 2 2.7000000000000000e-02 6.4073305379766117e+00 5.9523193083814361e+00 -4.4853357079578036e+00 0 0 0
-7 1 2 2.7000000000000000e-02 6.3263399259076571e+00 4.1720844297716164e+00 -4.4846057827102177e+00 0 0 0
-8 1 2 2.7000000000000000e-02 6.3673600138446842e+00 5.0615526138644080e+00 -6.0282673951287471e+00 0 0 0
-
-Velocities
-
-1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-3 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-6 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-7 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-8 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-
-Bonds
-
-1 1 1 2
-2 2 1 3
-3 2 1 4
-4 2 1 5
-5 2 2 6
-6 2 2 7
-7 2 2 8
-
-Angles
-
-1 1 2 1 3
-2 1 2 1 4
-3 1 2 1 5
-4 2 3 1 4
-5 2 3 1 5
-6 2 4 1 5
-7 1 1 2 6
-8 1 1 2 7
-9 1 1 2 8
-10 2 6 2 7
-11 2 6 2 8
-12 2 7 2 8
-
-Dihedrals
-
-1 1 3 1 2 6
-2 1 3 1 2 7
-3 1 3 1 2 8
-4 1 4 1 2 6
-5 1 4 1 2 7
-6 1 4 1 2 8
-7 1 5 1 2 6
-8 1 5 1 2 7
-9 1 5 1 2 8
-
-Impropers
-
-1 1 2 1 3 4
-2 1 2 1 3 5
-3 1 2 1 4 5
-4 2 3 1 4 5
-5 1 1 2 6 7
-6 1 1 2 6 8
-7 1 1 2 7 8
-8 2 6 2 7 8
diff --git a/tools/msi2lmp/test/reference/ethane-class2b.data b/tools/msi2lmp/test/reference/ethane-class2b.data
deleted file mode 100644
index a7ea41ff0e1f0e16f9882ab1db4a66ddfc8912ed..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/reference/ethane-class2b.data
+++ /dev/null
@@ -1,141 +0,0 @@
-LAMMPS data file from msi2lmp v3.8 for ethane-class2b
-
- 8 atoms
- 7 bonds
- 12 angles
- 9 dihedrals
- 8 impropers
-
- 2 atom types
- 2 bond types
- 2 angle types
- 1 dihedral types
- 2 improper types
-
- 0.214545000 10.214545000 xlo xhi
- 0.114180000 10.114180000 ylo yhi
- -10.000145000 -0.000145000 zlo zhi
-
-Masses
-
- 1 12.011150
- 2 1.007970
-
-Pair Coeffs
-
- 1 0.0540000000 4.0100000000
- 2 0.0200000000 2.9950000000
-
-Bond Coeffs
-
- 1 1.5300 299.6700 -501.7700 679.8100
- 2 1.1010 345.0000 -691.8900 844.6000
-
-Angle Coeffs
-
- 1 110.7700 41.4530 -10.6040 5.1290
- 2 107.6600 39.6410 -12.9210 -2.4318
-
-Dihedral Coeffs
-
- 1 -0.1432 0.0000 0.0617 0.0000 -0.1083 0.0000
-
-Improper Coeffs
-
- 1 0.0000 0.0000
- 2 0.0000 0.0000
-
-BondBond Coeffs
-
- 1 3.3872 1.5300 1.1010
- 2 5.3316 1.1010 1.1010
-
-BondAngle Coeffs
-
- 1 20.7540 11.4210 1.5300 1.1010
- 2 18.1030 18.1030 1.1010 1.1010
-
-AngleAngle Coeffs
-
- 1 0.2738 -0.4825 0.2738 110.7700 107.6600 110.7700
- 2 -0.3157 -0.3157 -0.3157 107.6600 107.6600 107.6600
-
-AngleAngleTorsion Coeffs
-
- 1 -12.5640 110.7700 110.7700
-
-EndBondTorsion Coeffs
-
-1 0.2130 0.3120 0.0777 0.2130 0.3120 0.0777 1.1010 1.1010
-
-MiddleBondTorsion Coeffs
-
- 1 -14.2610 -0.5322 -0.4864 1.5300
-
-BondBond13 Coeffs
-
- 1 0.0000 1.1010 1.1010
-
-AngleTorsion Coeffs
-
- 1 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.7700 110.7700
-
-Atoms
-
- 1 1 1 -0.080000 4.462910000 5.148330000 -5.000410000
- 2 1 1 -0.080000 5.965490000 5.079930000 -4.999750000
- 3 1 2 0.027000 4.099550000 6.054480000 -5.502500000
- 4 1 2 0.027000 4.020330000 4.288350000 -5.519840000
- 5 1 2 0.027000 4.057610000 5.156680000 -3.980190000
- 6 1 2 0.027000 6.409980000 5.944880000 -4.490510000
- 7 1 2 0.027000 6.329880000 4.179410000 -4.488110000
- 8 1 2 0.027000 6.370610000 5.061380000 -6.019850000
-
-Bonds
-
- 1 1 1 2
- 2 2 1 3
- 3 2 1 4
- 4 2 1 5
- 5 2 2 6
- 6 2 2 7
- 7 2 2 8
-
-Angles
-
- 1 1 2 1 3
- 2 1 2 1 4
- 3 1 2 1 5
- 4 2 3 1 4
- 5 2 3 1 5
- 6 2 4 1 5
- 7 1 1 2 6
- 8 1 1 2 7
- 9 1 1 2 8
- 10 2 6 2 7
- 11 2 6 2 8
- 12 2 7 2 8
-
-Dihedrals
-
- 1 1 3 1 2 6
- 2 1 3 1 2 7
- 3 1 3 1 2 8
- 4 1 4 1 2 6
- 5 1 4 1 2 7
- 6 1 4 1 2 8
- 7 1 5 1 2 6
- 8 1 5 1 2 7
- 9 1 5 1 2 8
-
-Impropers
-
- 1 1 2 1 3 4
- 2 1 2 1 3 5
- 3 1 2 1 4 5
- 4 2 3 1 4 5
- 5 1 1 2 6 7
- 6 1 1 2 6 8
- 7 1 1 2 7 8
- 8 2 6 2 7 8
-
diff --git a/tools/msi2lmp/test/reference/ethane-class2b.data2 b/tools/msi2lmp/test/reference/ethane-class2b.data2
deleted file mode 100644
index f25b282ed4a8ecd03e83fefd2859f30148720a0c..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/reference/ethane-class2b.data2
+++ /dev/null
@@ -1,150 +0,0 @@
-LAMMPS data file via write_data, version 8 Jul 2013-ICMS, timestep = 16
-
-8 atoms
-2 atom types
-7 bonds
-2 bond types
-12 angles
-2 angle types
-9 dihedrals
-1 dihedral types
-8 impropers
-2 improper types
-
-2.1454500000000001e-01 1.0214544999999999e+01 xlo xhi
-1.1418000000000000e-01 1.0114179999999999e+01 ylo yhi
--1.0000145000000000e+01 -1.4500000000000000e-04 zlo zhi
-
-Masses
-
-1 12.0112
-2 1.00797
-
-Pair Coeffs
-
-1 0.054 4.01
-2 0.02 2.995
-
-Bond Coeffs
-
-1 1.53 299.67 -501.77 679.81
-2 1.101 345 -691.89 844.6
-
-Angle Coeffs
-
-1 110.77 41.453 -10.604 5.129
-2 107.66 39.641 -12.921 -2.4318
-
-BondBond Coeffs
-
-1 3.3872 1.53 1.101
-2 5.3316 1.101 1.101
-
-BondAngle Coeffs
-
-1 20.754 11.421 1.53 1.101
-2 18.103 18.103 1.101 1.101
-
-Dihedral Coeffs
-
-1 -0.1432 0 0.0617 0 -0.1083 0
-
-AngleAngleTorsion Coeffs
-
-1 -12.564 110.77 110.77
-
-EndBondTorsion Coeffs
-
-1 0.213 0.312 0.0777 0.213 0.312 0.0777 1.101 1.101
-
-MiddleBondTorsion Coeffs
-
-1 -14.261 -0.5322 -0.4864 1.53
-
-BondBond13 Coeffs
-
-1 0 1.101 1.101
-
-AngleTorsion Coeffs
-
-1 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.77 110.77
-
-Improper Coeffs
-
-1 0 0
-2 0 0
-
-AngleAngle Coeffs
-
-1 0.2738 -0.4825 0.2738 110.77 107.66 110.77
-2 -0.3157 -0.3157 -0.3157 107.66 107.66 107.66
-
-Atoms
-
-1 1 1 -8.0000000000000002e-02 4.4539067675324455e+00 5.1486986318902179e+00 -5.0006830135109768e+00 0 0 0
-2 1 1 -8.0000000000000002e-02 5.9751600079721632e+00 5.0797955572187083e+00 -4.9995540141910881e+00 0 0 0
-3 1 2 2.7000000000000000e-02 4.1033596012021949e+00 6.0613345155354175e+00 -5.5072937752799866e+00 0 0 0
-4 1 2 2.7000000000000000e-02 4.0231659653053988e+00 4.2806983991406238e+00 -5.5236463558028897e+00 0 0 0
-5 1 2 2.7000000000000000e-02 4.0617348419454453e+00 5.1569019898534618e+00 -3.9718024714525497e+00 0 0 0
-6 1 2 2.7000000000000000e-02 6.4066557479964903e+00 5.9525258920315016e+00 -4.4851777744839287e+00 0 0 0
-7 1 2 2.7000000000000000e-02 6.3256343483059201e+00 4.1718757701514066e+00 -4.4844774576947133e+00 0 0 0
-8 1 2 2.7000000000000000e-02 6.3667427197399409e+00 5.0616092441786620e+00 -6.0285251375838698e+00 0 0 0
-
-Velocities
-
-1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-3 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-6 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-7 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-8 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-
-Bonds
-
-1 1 1 2
-2 2 1 3
-3 2 1 4
-4 2 1 5
-5 2 2 6
-6 2 2 7
-7 2 2 8
-
-Angles
-
-1 1 2 1 3
-2 1 2 1 4
-3 1 2 1 5
-4 2 3 1 4
-5 2 3 1 5
-6 2 4 1 5
-7 1 1 2 6
-8 1 1 2 7
-9 1 1 2 8
-10 2 6 2 7
-11 2 6 2 8
-12 2 7 2 8
-
-Dihedrals
-
-1 1 3 1 2 6
-2 1 3 1 2 7
-3 1 3 1 2 8
-4 1 4 1 2 6
-5 1 4 1 2 7
-6 1 4 1 2 8
-7 1 5 1 2 6
-8 1 5 1 2 7
-9 1 5 1 2 8
-
-Impropers
-
-1 1 2 1 3 4
-2 1 2 1 3 5
-3 1 2 1 4 5
-4 2 3 1 4 5
-5 1 1 2 6 7
-6 1 1 2 6 8
-7 1 1 2 7 8
-8 2 6 2 7 8
diff --git a/tools/msi2lmp/test/reference/ethane-oplsaa.data b/tools/msi2lmp/test/reference/ethane-oplsaa.data
deleted file mode 100644
index 33cf687b1f35021fe2c4f231c7c4addb0d815391..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/reference/ethane-oplsaa.data
+++ /dev/null
@@ -1,89 +0,0 @@
-LAMMPS data file from msi2lmp v3.8 for ethane-oplsaa
-
- 8 atoms
- 7 bonds
- 12 angles
- 9 dihedrals
- 0 impropers
-
- 2 atom types
- 2 bond types
- 2 angle types
- 1 dihedral types
-
- -5.000000000 5.000000000 xlo xhi
- -5.000000000 5.000000000 ylo yhi
- -5.000000000 5.000000000 zlo zhi
-
-Masses
-
- 1 12.011150
- 2 1.007970
-
-Pair Coeffs
-
- 1 0.0659999660 3.5000001502
- 2 0.0300002576 2.4999982005
-
-Bond Coeffs
-
- 1 268.0000 1.5290
- 2 340.0000 1.0900
-
-Angle Coeffs
-
- 1 37.5000 110.7000
- 2 33.0000 107.8000
-
-Dihedral Coeffs
-
- 1 0.0000 0.0000 0.3180 0.0000
-
-Atoms
-
- 1 1 1 -0.180000 4.462910000 -4.851670000 4.999590000 0 1 -1
- 2 1 1 -0.180000 -4.034510000 -4.920070000 -4.999750000 1 1 0
- 3 1 2 0.060000 4.099550000 -3.945520000 4.497500000 0 1 -1
- 4 1 2 0.060000 4.020330000 4.288350000 4.480160000 0 0 -1
- 5 1 2 0.060000 4.057610000 -4.843320000 -3.980190000 0 1 0
- 6 1 2 0.060000 -3.590020000 -4.055120000 -4.490510000 1 1 0
- 7 1 2 0.060000 -3.670120000 4.179410000 -4.488110000 1 0 0
- 8 1 2 0.060000 -3.629390000 -4.938620000 3.980150000 1 1 -1
-
-Bonds
-
- 1 1 1 2
- 2 2 1 3
- 3 2 1 4
- 4 2 1 5
- 5 2 2 6
- 6 2 2 7
- 7 2 2 8
-
-Angles
-
- 1 1 2 1 3
- 2 1 2 1 4
- 3 1 2 1 5
- 4 2 3 1 4
- 5 2 3 1 5
- 6 2 4 1 5
- 7 1 1 2 6
- 8 1 1 2 7
- 9 1 1 2 8
- 10 2 6 2 7
- 11 2 6 2 8
- 12 2 7 2 8
-
-Dihedrals
-
- 1 1 3 1 2 6
- 2 1 3 1 2 7
- 3 1 3 1 2 8
- 4 1 4 1 2 6
- 5 1 4 1 2 7
- 6 1 4 1 2 8
- 7 1 5 1 2 6
- 8 1 5 1 2 7
- 9 1 5 1 2 8
-
diff --git a/tools/msi2lmp/test/reference/ethane-oplsaa.data2 b/tools/msi2lmp/test/reference/ethane-oplsaa.data2
deleted file mode 100644
index 51ac8544aa4ad2aa265a63abb65d3abc0c02712b..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/reference/ethane-oplsaa.data2
+++ /dev/null
@@ -1,97 +0,0 @@
-LAMMPS data file via write_data, version 14 Aug 2013-ICMS, timestep = 38
-
-8 atoms
-2 atom types
-7 bonds
-2 bond types
-12 angles
-2 angle types
-9 dihedrals
-1 dihedral types
-
--5.0000000000000000e+00 5.0000000000000000e+00 xlo xhi
--5.0000000000000000e+00 5.0000000000000000e+00 ylo yhi
--5.0000000000000000e+00 5.0000000000000000e+00 zlo zhi
-
-Masses
-
-1 12.0112
-2 1.00797
-
-Pair Coeffs
-
-1 0.066 3.5
-2 0.0300003 2.5
-
-Bond Coeffs
-
-1 268 1.529
-2 340 1.09
-
-Angle Coeffs
-
-1 37.5 110.7
-2 33 107.8
-
-Dihedral Coeffs
-
-1 0 0 0.318 0
-
-Atoms
-
-1 1 1 -1.7999999999999999e-01 4.4513654787991950e+00 -4.8452952225235171e+00 4.9978618185413897e+00 0 1 -1
-2 1 1 -1.7999999999999999e-01 -4.0223413274230113e+00 -4.9265327783543249e+00 -4.9984426635205530e+00 1 1 0
-3 1 2 5.9999999999999998e-02 4.1118234494897825e+00 -3.9519955907798003e+00 4.4733619774254318e+00 0 1 -1
-4 1 2 5.9999999999999998e-02 4.0174988470475572e+00 4.2860576171223572e+00 4.5022469929383719e+00 0 0 -1
-5 1 2 5.9999999999999998e-02 4.0630111196035328e+00 -4.8077899330369602e+00 -3.9842586979365473e+00 0 1 0
-6 1 2 5.9999999999999998e-02 -3.5902683367048773e+00 -4.0732209849776302e+00 -4.4754195169139814e+00 1 1 0
-7 1 2 5.9999999999999998e-02 -3.6834327143496224e+00 4.1648625434843920e+00 -4.5005239377702599e+00 1 0 0
-8 1 2 5.9999999999999998e-02 -3.6312965164625557e+00 -4.9326456509345169e+00 3.9840140272361455e+00 1 1 -1
-
-Velocities
-
-1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-3 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-6 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-7 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-8 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-
-Bonds
-
-1 1 1 2
-2 2 1 3
-3 2 1 4
-4 2 1 5
-5 2 2 6
-6 2 2 7
-7 2 2 8
-
-Angles
-
-1 1 2 1 3
-2 1 2 1 4
-3 1 2 1 5
-4 2 3 1 4
-5 2 3 1 5
-6 2 4 1 5
-7 1 1 2 6
-8 1 1 2 7
-9 1 1 2 8
-10 2 6 2 7
-11 2 6 2 8
-12 2 7 2 8
-
-Dihedrals
-
-1 1 3 1 2 6
-2 1 3 1 2 7
-3 1 3 1 2 8
-4 1 4 1 2 6
-5 1 4 1 2 7
-6 1 4 1 2 8
-7 1 5 1 2 6
-8 1 5 1 2 7
-9 1 5 1 2 8
diff --git a/tools/msi2lmp/test/reference/h2-h2o-class1.data b/tools/msi2lmp/test/reference/h2-h2o-class1.data
deleted file mode 100644
index 8bed626c77fd259a084ff4857cef024eaa41baa9..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/reference/h2-h2o-class1.data
+++ /dev/null
@@ -1,55 +0,0 @@
-LAMMPS data file from msi2lmp v3.8 for h2-h2o-class1
-
- 5 atoms
- 3 bonds
- 1 angles
- 0 dihedrals
- 0 impropers
-
- 3 atom types
- 2 bond types
- 1 angle types
-
- -0.200000000 9.800000000 xlo xhi
- -0.200000000 9.800000000 ylo yhi
- 0.500000000 10.500000000 zlo zhi
-
-Masses
-
- 1 1.007970
- 2 15.999400
- 3 1.007970
-
-Pair Coeffs
-
- 1 0.0380000011 2.4499714540
- 2 0.1520725945 3.1506561105
- 3 0.0000000000 0.0000000000
-
-Bond Coeffs
-
- 1 398.7500 0.7461
- 2 540.6336 0.9570
-
-Angle Coeffs
-
- 1 50.0000 104.5200
-
-Atoms
-
- 1 1 1 0.000000 4.600000000 5.000000000 2.500000000
- 2 1 1 0.000000 5.400000000 5.000000000 2.500000000
- 3 2 2 -0.834000 5.000000000 5.000000000 7.500000000
- 4 2 3 0.417000 4.000000000 5.000000000 7.500000000
- 5 2 3 0.417000 5.000000000 4.000000000 7.500000000
-
-Bonds
-
- 1 1 1 2
- 2 2 3 4
- 3 2 3 5
-
-Angles
-
- 1 1 4 3 5
-
diff --git a/tools/msi2lmp/test/reference/h2-h2o-class1.data2 b/tools/msi2lmp/test/reference/h2-h2o-class1.data2
deleted file mode 100644
index 8ed4eb089b823daa115b94fe04c99110c38cca63..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/reference/h2-h2o-class1.data2
+++ /dev/null
@@ -1,59 +0,0 @@
-LAMMPS data file via write_data, version 8 Jul 2013-ICMS, timestep = 19
-
-5 atoms
-3 atom types
-3 bonds
-2 bond types
-1 angles
-1 angle types
-
--2.0000000000000001e-01 9.8000000000000007e+00 xlo xhi
--2.0000000000000001e-01 9.8000000000000007e+00 ylo yhi
-5.0000000000000000e-01 1.0500000000000000e+01 zlo zhi
-
-Masses
-
-1 1.00797
-2 15.9994
-3 1.00797
-
-Pair Coeffs
-
-1 0.038 2.44997
-2 0.152073 3.15066
-3 0 0
-
-Bond Coeffs
-
-1 398.75 0.7461
-2 540.634 0.957
-
-Angle Coeffs
-
-1 50 104.52
-
-Atoms
-
-1 1 1 0.0000000000000000e+00 4.6277675306507575e+00 4.9999986371834391e+00 2.5000000000000000e+00 0 0 0
-2 1 1 0.0000000000000000e+00 5.3722298760660010e+00 4.9999986512903849e+00 2.5000000000000000e+00 0 0 0
-3 2 2 -8.3399999999999996e-01 4.9248756348400917e+00 4.9248756919813266e+00 7.5000000000000000e+00 0 0 0
-4 2 3 4.1699999999999998e-01 3.9757012788791712e+00 5.0994256861724345e+00 7.5000000000000000e+00 0 0 0
-5 2 3 4.1699999999999998e-01 5.0994256795639785e+00 3.9757013333724149e+00 7.5000000000000000e+00 0 0 0
-
-Velocities
-
-1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-3 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-
-Bonds
-
-1 1 1 2
-2 2 3 4
-3 2 3 5
-
-Angles
-
-1 1 4 3 5
diff --git a/tools/msi2lmp/test/reference/h2-h2o-class2b.data b/tools/msi2lmp/test/reference/h2-h2o-class2b.data
deleted file mode 100644
index 354761764ddbe25e81c58065c9a0177bd4eac368..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/reference/h2-h2o-class2b.data
+++ /dev/null
@@ -1,63 +0,0 @@
-LAMMPS data file from msi2lmp v3.8 for h2-h2o-class2b
-
- 5 atoms
- 3 bonds
- 1 angles
- 0 dihedrals
- 0 impropers
-
- 3 atom types
- 2 bond types
- 1 angle types
-
- -0.200000000 9.800000000 xlo xhi
- -0.200000000 9.800000000 ylo yhi
- -0.500000000 9.500000000 zlo zhi
-
-Masses
-
- 1 15.999400
- 2 1.007970
- 3 1.007970
-
-Pair Coeffs
-
- 1 0.2740000000 3.6080000000
- 2 0.0130000000 1.0980000000
- 3 0.0200000000 2.9950000000
-
-Bond Coeffs
-
- 1 0.9700 563.2800 -1428.2200 1902.1200
- 2 0.7414 414.0000 0.0000 0.0000
-
-Angle Coeffs
-
- 1 103.7000 49.8400 -11.6000 -8.0000
-
-BondBond Coeffs
-
- 1 -9.5000 0.9700 0.9700
-
-BondAngle Coeffs
-
- 1 22.3500 22.3500 0.9700 0.9700
-
-Atoms
-
- 1 2 1 -0.834000 5.000000000 5.000000000 2.500000000
- 2 2 2 0.417000 4.000000000 5.000000000 2.500000000
- 3 2 2 0.417000 5.000000000 4.000000000 2.500000000
- 4 1 3 0.000000 4.600000000 5.000000000 7.500000000
- 5 1 3 0.000000 5.400000000 5.000000000 7.500000000
-
-Bonds
-
- 1 1 1 2
- 2 1 1 3
- 3 2 4 5
-
-Angles
-
- 1 1 2 1 3
-
diff --git a/tools/msi2lmp/test/reference/h2-h2o-class2b.data2 b/tools/msi2lmp/test/reference/h2-h2o-class2b.data2
deleted file mode 100644
index 1e39974554e7a9578c2ba803835d3f3b7f93264b..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/reference/h2-h2o-class2b.data2
+++ /dev/null
@@ -1,67 +0,0 @@
-LAMMPS data file via write_data, version 8 Jul 2013-ICMS, timestep = 15
-
-5 atoms
-3 atom types
-3 bonds
-2 bond types
-1 angles
-1 angle types
-
--2.0000000000000001e-01 9.8000000000000007e+00 xlo xhi
--2.0000000000000001e-01 9.8000000000000007e+00 ylo yhi
--5.0000000000000000e-01 9.5000000000000000e+00 zlo zhi
-
-Masses
-
-1 15.9994
-2 1.00797
-3 1.00797
-
-Pair Coeffs
-
-1 0.274 3.608
-2 0.013 1.098
-3 0.02 2.995
-
-Bond Coeffs
-
-1 0.97 563.28 -1428.22 1902.12
-2 0.7414 414 0 0
-
-Angle Coeffs
-
-1 103.7 49.84 -11.6 -8
-
-BondBond Coeffs
-
-1 -9.5 0.97 0.97
-
-BondAngle Coeffs
-
-1 22.35 22.35 0.97 0.97
-
-Atoms
-
-1 2 1 -8.3399999999999996e-01 4.9326604874206312e+00 4.9326605407695370e+00 2.5000000000000000e+00 0 0 0
-2 2 2 4.1699999999999998e-01 3.9718089676777457e+00 5.0955333693623475e+00 2.5000000000000000e+00 0 0 0
-3 2 2 4.1699999999999998e-01 5.0955333627272008e+00 3.9718090160698245e+00 2.5000000000000000e+00 0 0 0
-4 1 3 0.0000000000000000e+00 4.6314953143112261e+00 4.9999985334767372e+00 7.5000000000000000e+00 0 0 0
-5 1 3 0.0000000000000000e+00 5.3685018678631966e+00 4.9999985403215526e+00 7.5000000000000000e+00 0 0 0
-
-Velocities
-
-1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-3 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-
-Bonds
-
-1 1 1 2
-2 1 1 3
-3 2 4 5
-
-Angles
-
-1 1 2 1 3
diff --git a/tools/msi2lmp/test/reference/hydrogen-class1.data b/tools/msi2lmp/test/reference/hydrogen-class1.data
deleted file mode 100644
index d03ddc85bc2a94ef39d6fddaae5bf589c519f62d..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/reference/hydrogen-class1.data
+++ /dev/null
@@ -1,36 +0,0 @@
-LAMMPS data file from msi2lmp v3.8 for hydrogen-class1
-
- 2 atoms
- 1 bonds
- 0 angles
- 0 dihedrals
- 0 impropers
-
- 1 atom types
- 1 bond types
-
- 0.000000000 10.000000000 xlo xhi
- 0.000000000 10.000000000 ylo yhi
- 0.000000000 10.000000000 zlo zhi
-
-Masses
-
- 1 1.007970
-
-Pair Coeffs
-
- 1 0.0380000011 2.4499714540
-
-Bond Coeffs
-
- 1 398.7500 0.7461
-
-Atoms
-
- 1 1 1 0.000000 4.600000000 5.000000000 5.000000000
- 2 1 1 0.000000 5.400000000 5.000000000 5.000000000
-
-Bonds
-
- 1 1 1 2
-
diff --git a/tools/msi2lmp/test/reference/hydrogen-class1.data2 b/tools/msi2lmp/test/reference/hydrogen-class1.data2
deleted file mode 100644
index 986762b9c2e4a73305516580f5983c0dddf460a7..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/reference/hydrogen-class1.data2
+++ /dev/null
@@ -1,36 +0,0 @@
-LAMMPS data file via write_data, version 8 Jul 2013-ICMS, timestep = 5
-
-2 atoms
-1 atom types
-1 bonds
-1 bond types
-
-0.0000000000000000e+00 1.0000000000000000e+01 xlo xhi
-0.0000000000000000e+00 1.0000000000000000e+01 ylo yhi
-0.0000000000000000e+00 1.0000000000000000e+01 zlo zhi
-
-Masses
-
-1 1.00797
-
-Pair Coeffs
-
-1 0.038 2.44997
-
-Bond Coeffs
-
-1 398.75 0.7461
-
-Atoms
-
-1 1 1 0.0000000000000000e+00 4.6269506823868030e+00 5.0000000000000000e+00 5.0000000000000000e+00 0 0 0
-2 1 1 0.0000000000000000e+00 5.3730493176131970e+00 5.0000000000000000e+00 5.0000000000000000e+00 0 0 0
-
-Velocities
-
-1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-
-Bonds
-
-1 1 1 2
diff --git a/tools/msi2lmp/test/reference/hydrogen-class2a.data b/tools/msi2lmp/test/reference/hydrogen-class2a.data
deleted file mode 100644
index 0f25a1f5151b8d5d2d00e7136ccea2264bc20045..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/reference/hydrogen-class2a.data
+++ /dev/null
@@ -1,36 +0,0 @@
-LAMMPS data file from msi2lmp v3.8 for hydrogen-class2a
-
- 2 atoms
- 1 bonds
- 0 angles
- 0 dihedrals
- 0 impropers
-
- 1 atom types
- 1 bond types
-
- 0.000000000 10.000000000 xlo xhi
- 0.000000000 10.000000000 ylo yhi
- 0.000000000 10.000000000 zlo zhi
-
-Masses
-
- 1 1.007970
-
-Pair Coeffs
-
- 1 0.0216000000 1.4210000000
-
-Bond Coeffs
-
- 1 0.7412 414.2185 -805.6549 914.1296
-
-Atoms
-
- 1 1 1 0.000000 4.600000000 5.000000000 5.000000000
- 2 1 1 0.000000 5.400000000 5.000000000 5.000000000
-
-Bonds
-
- 1 1 1 2
-
diff --git a/tools/msi2lmp/test/reference/hydrogen-class2a.data2 b/tools/msi2lmp/test/reference/hydrogen-class2a.data2
deleted file mode 100644
index 27579b3b59aa1f1d882dba32752058846b06d723..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/reference/hydrogen-class2a.data2
+++ /dev/null
@@ -1,36 +0,0 @@
-LAMMPS data file via write_data, version 8 Jul 2013-ICMS, timestep = 7
-
-2 atoms
-1 atom types
-1 bonds
-1 bond types
-
-0.0000000000000000e+00 1.0000000000000000e+01 xlo xhi
-0.0000000000000000e+00 1.0000000000000000e+01 ylo yhi
-0.0000000000000000e+00 1.0000000000000000e+01 zlo zhi
-
-Masses
-
-1 1.00797
-
-Pair Coeffs
-
-1 0.0216 1.421
-
-Bond Coeffs
-
-1 0.7412 414.219 -805.655 914.13
-
-Atoms
-
-1 1 1 0.0000000000000000e+00 4.6293989552979129e+00 5.0000000000000000e+00 5.0000000000000000e+00 0 0 0
-2 1 1 0.0000000000000000e+00 5.3706010447020871e+00 5.0000000000000000e+00 5.0000000000000000e+00 0 0 0
-
-Velocities
-
-1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-
-Bonds
-
-1 1 1 2
diff --git a/tools/msi2lmp/test/reference/naphthalene-class1.data b/tools/msi2lmp/test/reference/naphthalene-class1.data
deleted file mode 100644
index d092c6e7f0283a050e176c29f702206f8ef1b83d..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/reference/naphthalene-class1.data
+++ /dev/null
@@ -1,185 +0,0 @@
-LAMMPS data file from msi2lmp v3.8 for naphthalene-class1
-
- 18 atoms
- 19 bonds
- 30 angles
- 44 dihedrals
- 10 impropers
-
- 2 atom types
- 2 bond types
- 2 angle types
- 3 dihedral types
- 2 improper types
-
- 0.064669444 20.064669444 xlo xhi
- -20.061369444 -0.061369444 ylo yhi
- -20.006684444 -0.006684444 zlo zhi
-
-Masses
-
- 1 1.007970
- 2 12.011150
-
-Pair Coeffs
-
- 1 0.0380000011 2.4499714540
- 2 0.1479999981 3.6170487995
-
-Bond Coeffs
-
- 1 363.4164 1.0800
- 2 480.0000 1.3400
-
-Angle Coeffs
-
- 1 37.0000 120.0000
- 2 90.0000 120.0000
-
-Dihedral Coeffs
-
- 1 3.0000 -1 2
- 2 3.0000 -1 2
- 3 3.0000 -1 2
-
-Improper Coeffs
-
- 1 0.3700 -1 2
- 2 0.3700 -1 2
-
-Atoms
-
- 1 1 1 0.132000 6.500000000 -9.500000000 -10.000000000
- 2 1 2 -0.128000 7.599900000 -9.500000000 -10.000000000
- 3 1 2 -0.127000 8.288980000 -8.262840000 -10.000000000
- 4 1 2 -0.117000 9.661860000 -8.228710000 -10.001500000
- 5 1 2 -0.037000 10.406020000 -9.440000000 -10.006040000
- 6 1 2 -0.036000 9.719960000 -10.680950000 -10.004000000
- 7 1 2 -0.117000 8.297670000 -10.682850000 -10.001160000
- 8 1 1 0.131000 7.705780000 -7.329930000 -9.996380000
- 9 1 1 0.133000 10.206130000 -7.272850000 -10.002830000
- 10 1 1 0.132000 7.770540000 -11.648530000 -10.000400000
- 11 1 2 -0.119000 11.828680000 -9.441740000 -10.010130000
- 12 1 2 -0.127000 12.527620000 -10.622850000 -10.015250000
- 13 1 2 -0.127000 11.844840000 -11.863540000 -10.015940000
- 14 1 2 -0.118000 10.470950000 -11.888220000 -10.009030000
- 15 1 1 0.132000 12.355170000 -8.475370000 -10.009670000
- 16 1 1 0.131000 13.627550000 -10.611020000 -10.018380000
- 17 1 1 0.133000 12.414260000 -12.804680000 -10.020060000
- 18 1 1 0.131000 9.938140000 -12.850570000 -10.009550000
-
-Bonds
-
- 1 1 1 2
- 2 2 2 3
- 3 2 2 7
- 4 2 3 4
- 5 1 8 3
- 6 2 4 5
- 7 1 9 4
- 8 2 5 6
- 9 2 5 11
- 10 2 6 7
- 11 2 6 14
- 12 1 10 7
- 13 2 11 12
- 14 1 15 11
- 15 2 12 13
- 16 1 16 12
- 17 2 13 14
- 18 1 17 13
- 19 1 18 14
-
-Angles
-
- 1 1 1 2 3
- 2 1 1 2 7
- 3 2 3 2 7
- 4 2 2 3 4
- 5 1 8 3 2
- 6 1 8 3 4
- 7 2 3 4 5
- 8 1 9 4 3
- 9 1 9 4 5
- 10 2 4 5 6
- 11 2 4 5 11
- 12 2 6 5 11
- 13 2 5 6 7
- 14 2 5 6 14
- 15 2 7 6 14
- 16 2 2 7 6
- 17 1 10 7 2
- 18 1 10 7 6
- 19 2 5 11 12
- 20 1 15 11 5
- 21 1 15 11 12
- 22 2 11 12 13
- 23 1 16 12 11
- 24 1 16 12 13
- 25 2 12 13 14
- 26 1 17 13 12
- 27 1 17 13 14
- 28 2 6 14 13
- 29 1 18 14 6
- 30 1 18 14 13
-
-Dihedrals
-
- 1 1 1 2 3 4
- 2 2 1 2 3 8
- 3 3 7 2 3 4
- 4 1 8 3 2 7
- 5 1 1 2 7 6
- 6 2 1 2 7 10
- 7 3 3 2 7 6
- 8 1 10 7 2 3
- 9 3 2 3 4 5
- 10 1 9 4 3 2
- 11 1 8 3 4 5
- 12 2 8 3 4 9
- 13 3 3 4 5 6
- 14 3 3 4 5 11
- 15 1 9 4 5 6
- 16 1 9 4 5 11
- 17 3 4 5 6 7
- 18 3 4 5 6 14
- 19 3 11 5 6 7
- 20 3 11 5 6 14
- 21 3 4 5 11 12
- 22 1 15 11 5 4
- 23 3 6 5 11 12
- 24 1 15 11 5 6
- 25 3 5 6 7 2
- 26 1 10 7 6 5
- 27 3 14 6 7 2
- 28 1 10 7 6 14
- 29 3 5 6 14 13
- 30 1 18 14 6 5
- 31 3 7 6 14 13
- 32 1 18 14 6 7
- 33 3 5 11 12 13
- 34 1 16 12 11 5
- 35 1 15 11 12 13
- 36 2 15 11 12 16
- 37 3 11 12 13 14
- 38 1 17 13 12 11
- 39 1 16 12 13 14
- 40 2 16 12 13 17
- 41 3 12 13 14 6
- 42 1 18 14 13 12
- 43 1 17 13 14 6
- 44 2 17 13 14 18
-
-Impropers
-
- 1 1 1 2 3 7
- 2 1 8 3 4 2
- 3 1 9 4 5 3
- 4 2 4 5 6 11
- 5 2 5 6 7 14
- 6 1 10 7 6 2
- 7 1 15 11 12 5
- 8 1 16 12 13 11
- 9 1 17 13 14 12
- 10 1 18 14 13 6
-
diff --git a/tools/msi2lmp/test/reference/naphthalene-class1.data2 b/tools/msi2lmp/test/reference/naphthalene-class1.data2
deleted file mode 100644
index db7f0dcaa0d29f061b2aa8874a853dfa3f572a58..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/reference/naphthalene-class1.data2
+++ /dev/null
@@ -1,204 +0,0 @@
-LAMMPS data file via write_data, version 8 Jul 2013-ICMS, timestep = 17
-
-18 atoms
-2 atom types
-19 bonds
-2 bond types
-30 angles
-2 angle types
-44 dihedrals
-3 dihedral types
-10 impropers
-2 improper types
-
-6.4669444000000006e-02 2.0064669444000000e+01 xlo xhi
--2.0061369444000000e+01 -6.1369444000000002e-02 ylo yhi
--2.0006684444000001e+01 -6.6844440000000003e-03 zlo zhi
-
-Masses
-
-1 1.00797
-2 12.0112
-
-Pair Coeffs
-
-1 0.038 2.44997
-2 0.148 3.61705
-
-Bond Coeffs
-
-1 363.416 1.08
-2 480 1.34
-
-Angle Coeffs
-
-1 37 120
-2 90 120
-
-Dihedral Coeffs
-
-1 3 -1 2
-2 3 -1 2
-3 3 -1 2
-
-Improper Coeffs
-
-1 0.37 -1 2
-2 0.37 -1 2
-
-Atoms
-
-18 1 1 1.3100000000000001e-01 9.9518992667931645e+00 -1.2761485317871976e+01 -1.0009396158494742e+01 0 0 0
-12 1 2 -1.2700000000000000e-01 1.2432124884514156e+01 -1.0613517299944892e+01 -1.0014557333011032e+01 0 0 0
-13 1 2 -1.2700000000000000e-01 1.1783664777969088e+01 -1.1780920737973934e+01 -1.0014798142636689e+01 0 0 0
-14 1 2 -1.1799999999999999e-01 1.0440013319732230e+01 -1.1796142776004201e+01 -1.0009420601384218e+01 0 0 0
-16 1 1 1.3100000000000001e-01 1.3518180554959228e+01 -1.0604263838018225e+01 -1.0018345050821811e+01 0 0 0
-17 1 1 1.3300000000000001e-01 1.2348847154725638e+01 -1.2708508007081242e+01 -1.0019305674948626e+01 0 0 0
-11 1 2 -1.1899999999999999e-01 1.1735400319642199e+01 -9.4648345380008436e+00 -1.0009801988852585e+01 0 0 0
-15 1 1 1.3200000000000001e-01 1.2294507383851768e+01 -8.5388842944952010e+00 -1.0009829777585129e+01 0 0 0
-6 1 2 -3.5999999999999997e-02 9.7393159458950187e+00 -1.0647487198811342e+01 -1.0005343827521550e+01 0 0 0
-7 1 2 -1.1700000000000001e-01 8.3933848874618899e+00 -1.0657914467383833e+01 -1.0001782372533974e+01 0 0 0
-10 1 1 1.3200000000000001e-01 7.8333892657585862e+00 -1.1583673558719568e+01 -1.0000981401639201e+01 0 0 0
-1 1 1 1.3200000000000001e-01 6.6114784497003170e+00 -9.5147131957135063e+00 -9.9991427973173757e+00 0 0 0
-2 1 2 -1.2800000000000000e-01 7.6972342809665868e+00 -9.5083891819397444e+00 -1.0000034420611792e+01 0 0 0
-3 1 2 -1.2700000000000000e-01 8.3456430140411459e+00 -8.3416460083684214e+00 -9.9996373265978509e+00 0 0 0
-4 1 2 -1.1700000000000001e-01 9.6896466496552751e+00 -8.3273310429436549e+00 -1.0002354631324117e+01 0 0 0
-8 1 1 1.3100000000000001e-01 7.7783871080043729e+00 -7.4158054548473915e+00 -9.9973073251641544e+00 0 0 0
-5 1 2 -3.6999999999999998e-02 1.0389920385019801e+01 -9.4760569220691035e+00 -1.0005718657587929e+01 0 0 0
-9 1 1 1.3300000000000001e-01 1.0181012351309539e+01 -7.3630761598129135e+00 -1.0002562511967234e+01 0 0 0
-
-Velocities
-
-18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-12 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-13 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-14 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-16 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-17 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-11 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-15 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-6 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-7 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-10 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-3 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-8 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-9 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-
-Bonds
-
-1 1 18 14
-2 2 12 13
-3 2 13 14
-4 1 16 12
-5 1 17 13
-6 2 11 12
-7 1 15 11
-8 2 6 7
-9 2 6 14
-10 1 10 7
-11 1 1 2
-12 2 2 3
-13 2 2 7
-14 2 3 4
-15 2 4 5
-16 1 8 3
-17 2 5 6
-18 2 5 11
-19 1 9 4
-
-Angles
-
-1 2 11 12 13
-2 1 16 12 11
-3 1 16 12 13
-4 2 12 13 14
-5 1 17 13 12
-6 1 17 13 14
-7 2 6 14 13
-8 1 18 14 6
-9 1 18 14 13
-10 2 5 11 12
-11 1 15 11 5
-12 1 15 11 12
-13 2 5 6 7
-14 2 5 6 14
-15 2 7 6 14
-16 2 2 7 6
-17 1 10 7 2
-18 1 10 7 6
-19 1 1 2 3
-20 1 1 2 7
-21 2 3 2 7
-22 2 2 3 4
-23 1 8 3 2
-24 1 8 3 4
-25 2 3 4 5
-26 1 9 4 3
-27 1 9 4 5
-28 2 4 5 6
-29 2 4 5 11
-30 2 6 5 11
-
-Dihedrals
-
-1 1 16 12 11 5
-2 3 11 12 13 14
-3 1 16 12 13 14
-4 2 16 12 13 17
-5 1 17 13 12 11
-6 3 12 13 14 6
-7 1 17 13 14 6
-8 2 17 13 14 18
-9 1 18 14 6 5
-10 1 18 14 6 7
-11 1 18 14 13 12
-12 1 15 11 5 4
-13 1 15 11 5 6
-14 3 5 11 12 13
-15 1 15 11 12 13
-16 2 15 11 12 16
-17 3 5 6 7 2
-18 3 14 6 7 2
-19 3 5 6 14 13
-20 3 7 6 14 13
-21 1 10 7 2 3
-22 1 10 7 6 5
-23 1 10 7 6 14
-24 1 1 2 3 4
-25 2 1 2 3 8
-26 3 7 2 3 4
-27 1 1 2 7 6
-28 2 1 2 7 10
-29 3 3 2 7 6
-30 1 8 3 2 7
-31 3 2 3 4 5
-32 1 8 3 4 5
-33 2 8 3 4 9
-34 1 9 4 3 2
-35 3 3 4 5 6
-36 3 3 4 5 11
-37 1 9 4 5 6
-38 1 9 4 5 11
-39 3 4 5 6 7
-40 3 4 5 6 14
-41 3 11 5 6 7
-42 3 11 5 6 14
-43 3 4 5 11 12
-44 3 6 5 11 12
-
-Impropers
-
-1 1 16 12 13 11
-2 1 17 13 14 12
-3 1 18 14 13 6
-4 1 15 11 12 5
-5 2 5 6 7 14
-6 1 10 7 6 2
-7 1 1 2 3 7
-8 1 8 3 4 2
-9 1 9 4 5 3
-10 2 4 5 6 11
diff --git a/tools/msi2lmp/test/reference/naphthalene-class2a.data b/tools/msi2lmp/test/reference/naphthalene-class2a.data
deleted file mode 100644
index 743feab2da816d3d52a12cbf3e65ef8c6f656326..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/reference/naphthalene-class2a.data
+++ /dev/null
@@ -1,230 +0,0 @@
-LAMMPS data file from msi2lmp v3.8 for naphthalene-class2a
-
- 18 atoms
- 19 bonds
- 30 angles
- 44 dihedrals
- 10 impropers
-
- 2 atom types
- 2 bond types
- 2 angle types
- 3 dihedral types
- 2 improper types
-
- 0.064669444 20.064669444 xlo xhi
- -20.061369444 -0.061369444 ylo yhi
- -20.006684444 -0.006684444 zlo zhi
-
-Masses
-
- 1 1.007970
- 2 12.011150
-
-Pair Coeffs
-
- 1 0.0230000000 2.8780000000
- 2 0.0680000000 3.9150000000
-
-Bond Coeffs
-
- 1 1.0982 372.8251 -803.4526 894.3173
- 2 1.4170 470.8361 -627.6179 1327.6345
-
-Angle Coeffs
-
- 1 117.9400 35.1558 -12.4682 0.0000
- 2 118.9000 61.0226 -34.9931 0.0000
-
-Dihedral Coeffs
-
- 1 0.0000 0.0000 3.9661 0.0000 0.0000 0.0000
- 2 0.0000 0.0000 2.3500 0.0000 0.0000 0.0000
- 3 8.3667 0.0000 1.2000 0.0000 0.0000 0.0000
-
-Improper Coeffs
-
- 1 4.8912 0.0000
- 2 7.1794 0.0000
-
-BondBond Coeffs
-
- 1 1.0795 1.0982 1.4170
- 2 68.2856 1.4170 1.4170
-
-BondAngle Coeffs
-
- 1 24.2183 20.0033 1.0982 1.4170
- 2 28.8708 28.8708 1.4170 1.4170
-
-AngleAngle Coeffs
-
- 1 0.0000 0.0000 0.0000 117.9400 118.9000 117.9400
- 2 0.0000 0.0000 0.0000 118.9000 118.9000 118.9000
-
-AngleAngleTorsion Coeffs
-
- 1 -4.8141 117.9400 118.9000
- 2 0.3598 117.9400 117.9400
- 3 0.0000 118.9000 118.9000
-
-EndBondTorsion Coeffs
-
-1 0.0000 -0.4669 0.0000 0.0000 -6.8958 0.0000 1.0982 1.4170
-2 0.0000 -0.6890 0.0000 0.0000 -0.6890 0.0000 1.0982 1.0982
-3 -0.1185 6.3204 0.0000 -0.1185 6.3204 0.0000 1.4170 1.4170
-
-MiddleBondTorsion Coeffs
-
- 1 0.0000 -1.1521 0.0000 1.4170
- 2 0.0000 4.8228 0.0000 1.4170
- 3 27.5989 -2.3120 0.0000 1.4170
-
-BondBond13 Coeffs
-
- 1 0.0000 1.0982 1.4170
- 2 0.0000 1.0982 1.0982
- 3 0.0000 1.4170 1.4170
-
-AngleTorsion Coeffs
-
- 1 0.0000 2.7147 0.0000 0.0000 2.5014 0.0000 117.9400 118.9000
- 2 0.0000 2.4501 0.0000 0.0000 2.4501 0.0000 117.9400 117.9400
- 3 1.9767 1.0239 0.0000 1.9767 1.0239 0.0000 118.9000 118.9000
-
-Atoms
-
- 1 1 1 0.132000 6.500000000 -9.500000000 -10.000000000
- 2 1 2 -0.128000 7.599900000 -9.500000000 -10.000000000
- 3 1 2 -0.127000 8.288980000 -8.262840000 -10.000000000
- 4 1 2 -0.117000 9.661860000 -8.228710000 -10.001500000
- 5 1 2 -0.037000 10.406020000 -9.440000000 -10.006040000
- 6 1 2 -0.036000 9.719960000 -10.680950000 -10.004000000
- 7 1 2 -0.117000 8.297670000 -10.682850000 -10.001160000
- 8 1 1 0.131000 7.705780000 -7.329930000 -9.996380000
- 9 1 1 0.133000 10.206130000 -7.272850000 -10.002830000
- 10 1 1 0.132000 7.770540000 -11.648530000 -10.000400000
- 11 1 2 -0.119000 11.828680000 -9.441740000 -10.010130000
- 12 1 2 -0.127000 12.527620000 -10.622850000 -10.015250000
- 13 1 2 -0.127000 11.844840000 -11.863540000 -10.015940000
- 14 1 2 -0.118000 10.470950000 -11.888220000 -10.009030000
- 15 1 1 0.132000 12.355170000 -8.475370000 -10.009670000
- 16 1 1 0.131000 13.627550000 -10.611020000 -10.018380000
- 17 1 1 0.133000 12.414260000 -12.804680000 -10.020060000
- 18 1 1 0.131000 9.938140000 -12.850570000 -10.009550000
-
-Bonds
-
- 1 1 1 2
- 2 2 2 3
- 3 2 2 7
- 4 2 3 4
- 5 1 8 3
- 6 2 4 5
- 7 1 9 4
- 8 2 5 6
- 9 2 5 11
- 10 2 6 7
- 11 2 6 14
- 12 1 10 7
- 13 2 11 12
- 14 1 15 11
- 15 2 12 13
- 16 1 16 12
- 17 2 13 14
- 18 1 17 13
- 19 1 18 14
-
-Angles
-
- 1 1 1 2 3
- 2 1 1 2 7
- 3 2 3 2 7
- 4 2 2 3 4
- 5 1 8 3 2
- 6 1 8 3 4
- 7 2 3 4 5
- 8 1 9 4 3
- 9 1 9 4 5
- 10 2 4 5 6
- 11 2 4 5 11
- 12 2 6 5 11
- 13 2 5 6 7
- 14 2 5 6 14
- 15 2 7 6 14
- 16 2 2 7 6
- 17 1 10 7 2
- 18 1 10 7 6
- 19 2 5 11 12
- 20 1 15 11 5
- 21 1 15 11 12
- 22 2 11 12 13
- 23 1 16 12 11
- 24 1 16 12 13
- 25 2 12 13 14
- 26 1 17 13 12
- 27 1 17 13 14
- 28 2 6 14 13
- 29 1 18 14 6
- 30 1 18 14 13
-
-Dihedrals
-
- 1 1 1 2 3 4
- 2 2 1 2 3 8
- 3 3 7 2 3 4
- 4 1 8 3 2 7
- 5 1 1 2 7 6
- 6 2 1 2 7 10
- 7 3 3 2 7 6
- 8 1 10 7 2 3
- 9 3 2 3 4 5
- 10 1 9 4 3 2
- 11 1 8 3 4 5
- 12 2 8 3 4 9
- 13 3 3 4 5 6
- 14 3 3 4 5 11
- 15 1 9 4 5 6
- 16 1 9 4 5 11
- 17 3 4 5 6 7
- 18 3 4 5 6 14
- 19 3 11 5 6 7
- 20 3 11 5 6 14
- 21 3 4 5 11 12
- 22 1 15 11 5 4
- 23 3 6 5 11 12
- 24 1 15 11 5 6
- 25 3 5 6 7 2
- 26 1 10 7 6 5
- 27 3 14 6 7 2
- 28 1 10 7 6 14
- 29 3 5 6 14 13
- 30 1 18 14 6 5
- 31 3 7 6 14 13
- 32 1 18 14 6 7
- 33 3 5 11 12 13
- 34 1 16 12 11 5
- 35 1 15 11 12 13
- 36 2 15 11 12 16
- 37 3 11 12 13 14
- 38 1 17 13 12 11
- 39 1 16 12 13 14
- 40 2 16 12 13 17
- 41 3 12 13 14 6
- 42 1 18 14 13 12
- 43 1 17 13 14 6
- 44 2 17 13 14 18
-
-Impropers
-
- 1 1 1 2 3 7
- 2 1 8 3 4 2
- 3 1 9 4 5 3
- 4 2 4 5 6 11
- 5 2 5 6 7 14
- 6 1 10 7 6 2
- 7 1 15 11 12 5
- 8 1 16 12 13 11
- 9 1 17 13 14 12
- 10 1 18 14 13 6
-
diff --git a/tools/msi2lmp/test/reference/naphthalene-class2a.data2 b/tools/msi2lmp/test/reference/naphthalene-class2a.data2
deleted file mode 100644
index eda5767cdad0efc8636a312ef70bb693402caac0..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/reference/naphthalene-class2a.data2
+++ /dev/null
@@ -1,249 +0,0 @@
-LAMMPS data file via write_data, version 8 Jul 2013-ICMS, timestep = 98
-
-18 atoms
-2 atom types
-19 bonds
-2 bond types
-30 angles
-2 angle types
-44 dihedrals
-3 dihedral types
-10 impropers
-2 improper types
-
-6.4669444000000006e-02 2.0064669444000000e+01 xlo xhi
--2.0061369444000000e+01 -6.1369444000000002e-02 ylo yhi
--2.0006684444000001e+01 -6.6844440000000003e-03 zlo zhi
-
-Masses
-
-1 1.00797
-2 12.0112
-
-Pair Coeffs
-
-1 0.023 2.878
-2 0.068 3.915
-
-Bond Coeffs
-
-1 1.0982 372.825 -803.453 894.317
-2 1.417 470.836 -627.618 1327.63
-
-Angle Coeffs
-
-1 117.94 35.1558 -12.4682 0
-2 118.9 61.0226 -34.9931 0
-
-BondBond Coeffs
-
-1 1.0795 1.0982 1.417
-2 68.2856 1.417 1.417
-
-BondAngle Coeffs
-
-1 24.2183 20.0033 1.0982 1.417
-2 28.8708 28.8708 1.417 1.417
-
-Dihedral Coeffs
-
-1 0 0 3.9661 0 0 0
-2 0 0 2.35 0 0 0
-3 8.3667 0 1.2 0 0 0
-
-AngleAngleTorsion Coeffs
-
-1 -4.8141 117.94 118.9
-2 0.3598 117.94 117.94
-3 0 118.9 118.9
-
-EndBondTorsion Coeffs
-
-1 0 -0.4669 0 0 -6.8958 0 1.0982 1.417
-2 0 -0.689 0 0 -0.689 0 1.0982 1.0982
-3 -0.1185 6.3204 0 -0.1185 6.3204 0 1.417 1.417
-
-MiddleBondTorsion Coeffs
-
-1 0 -1.1521 0 1.417
-2 0 4.8228 0 1.417
-3 27.5989 -2.312 0 1.417
-
-BondBond13 Coeffs
-
-1 0 1.0982 1.417
-2 0 1.0982 1.0982
-3 0 1.417 1.417
-
-AngleTorsion Coeffs
-
-1 0 2.7147 0 0 2.5014 0 117.94 118.9
-2 0 2.4501 0 0 2.4501 0 117.94 117.94
-3 1.9767 1.0239 0 1.9767 1.0239 0 118.9 118.9
-
-Improper Coeffs
-
-1 4.8912 0
-2 7.1794 0
-
-AngleAngle Coeffs
-
-1 0 0 0 117.94 118.9 117.94
-2 0 0 0 118.9 118.9 118.9
-
-Atoms
-
-18 1 1 1.3100000000000001e-01 9.9487022180093980e+00 -1.2849748427559264e+01 -1.0010504003439099e+01 0 0 0
-12 1 2 -1.2700000000000000e-01 1.2520846915774049e+01 -1.0625663688248771e+01 -1.0014405328689238e+01 0 0 0
-13 1 2 -1.2700000000000000e-01 1.1844212199281994e+01 -1.1845657354371886e+01 -1.0014332993692367e+01 0 0 0
-14 1 2 -1.1799999999999999e-01 1.0466674070419641e+01 -1.1880556083935771e+01 -1.0010504764596092e+01 0 0 0
-16 1 1 1.3100000000000001e-01 1.3620065660176959e+01 -1.0612563463208044e+01 -1.0017478920420221e+01 0 0 0
-17 1 1 1.3300000000000001e-01 1.2415023730220357e+01 -1.2785120859817384e+01 -1.0017350089339878e+01 0 0 0
-11 1 2 -1.1899999999999999e-01 1.1820841728823794e+01 -9.4387138057719042e+00 -1.0010673683794284e+01 0 0 0
-15 1 1 1.3200000000000001e-01 1.2368664766714549e+01 -8.4859993762855694e+00 -1.0010776846738001e+01 0 0 0
-6 1 2 -3.5999999999999997e-02 9.7188884743895176e+00 -1.0684840165818599e+01 -1.0006621898698230e+01 0 0 0
-7 1 2 -1.1700000000000001e-01 8.3085309527568967e+00 -1.0684019031377654e+01 -1.0002672283171174e+01 0 0 0
-10 1 1 1.3200000000000001e-01 7.7608354162349773e+00 -1.1636802955256535e+01 -1.0002528299096834e+01 0 0 0
-1 1 1 1.3200000000000001e-01 6.5092989587008319e+00 -9.5102878026956912e+00 -9.9959836665163273e+00 0 0 0
-2 1 2 -1.2800000000000000e-01 7.6084966163994165e+00 -9.4970881586449742e+00 -9.9989873022282900e+00 0 0 0
-3 1 2 -1.2700000000000000e-01 8.2850906951385568e+00 -8.2770972469694417e+00 -9.9990415885428927e+00 0 0 0
-4 1 2 -1.1700000000000001e-01 9.6626270967053642e+00 -8.2421245290551415e+00 -1.0002857817871146e+01 0 0 0
-8 1 1 1.3100000000000001e-01 7.7142569824132652e+00 -7.3376784990217265e+00 -9.9960149279341213e+00 0 0 0
-5 1 2 -3.6999999999999998e-02 1.0410468476134197e+01 -9.4378162933090248e+00 -1.0006707916831116e+01 0 0 0
-9 1 1 1.3300000000000001e-01 1.0180525041706254e+01 -7.2728722586526144e+00 -1.0002877668400698e+01 0 0 0
-
-Velocities
-
-18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-12 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-13 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-14 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-16 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-17 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-11 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-15 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-6 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-7 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-10 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-3 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-8 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-9 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-
-Bonds
-
-1 1 18 14
-2 2 12 13
-3 2 13 14
-4 1 16 12
-5 1 17 13
-6 2 11 12
-7 1 15 11
-8 2 6 7
-9 2 6 14
-10 1 10 7
-11 1 1 2
-12 2 2 3
-13 2 2 7
-14 2 3 4
-15 2 4 5
-16 1 8 3
-17 2 5 6
-18 2 5 11
-19 1 9 4
-
-Angles
-
-1 2 11 12 13
-2 1 16 12 11
-3 1 16 12 13
-4 2 12 13 14
-5 1 17 13 12
-6 1 17 13 14
-7 2 6 14 13
-8 1 18 14 6
-9 1 18 14 13
-10 2 5 11 12
-11 1 15 11 5
-12 1 15 11 12
-13 2 5 6 7
-14 2 5 6 14
-15 2 7 6 14
-16 2 2 7 6
-17 1 10 7 2
-18 1 10 7 6
-19 1 1 2 3
-20 1 1 2 7
-21 2 3 2 7
-22 2 2 3 4
-23 1 8 3 2
-24 1 8 3 4
-25 2 3 4 5
-26 1 9 4 3
-27 1 9 4 5
-28 2 4 5 6
-29 2 4 5 11
-30 2 6 5 11
-
-Dihedrals
-
-1 1 16 12 11 5
-2 3 11 12 13 14
-3 1 16 12 13 14
-4 2 16 12 13 17
-5 1 17 13 12 11
-6 3 12 13 14 6
-7 1 17 13 14 6
-8 2 17 13 14 18
-9 1 18 14 6 5
-10 1 18 14 6 7
-11 1 18 14 13 12
-12 1 15 11 5 4
-13 1 15 11 5 6
-14 3 5 11 12 13
-15 1 15 11 12 13
-16 2 15 11 12 16
-17 3 5 6 7 2
-18 3 14 6 7 2
-19 3 5 6 14 13
-20 3 7 6 14 13
-21 1 10 7 2 3
-22 1 10 7 6 5
-23 1 10 7 6 14
-24 1 1 2 3 4
-25 2 1 2 3 8
-26 3 7 2 3 4
-27 1 1 2 7 6
-28 2 1 2 7 10
-29 3 3 2 7 6
-30 1 8 3 2 7
-31 3 2 3 4 5
-32 1 8 3 4 5
-33 2 8 3 4 9
-34 1 9 4 3 2
-35 3 3 4 5 6
-36 3 3 4 5 11
-37 1 9 4 5 6
-38 1 9 4 5 11
-39 3 4 5 6 7
-40 3 4 5 6 14
-41 3 11 5 6 7
-42 3 11 5 6 14
-43 3 4 5 11 12
-44 3 6 5 11 12
-
-Impropers
-
-1 1 16 12 13 11
-2 1 17 13 14 12
-3 1 18 14 13 6
-4 1 15 11 12 5
-5 2 5 6 7 14
-6 1 10 7 6 2
-7 1 1 2 3 7
-8 1 8 3 4 2
-9 1 9 4 5 3
-10 2 4 5 6 11
diff --git a/tools/msi2lmp/test/reference/naphthalene-class2b.data b/tools/msi2lmp/test/reference/naphthalene-class2b.data
deleted file mode 100644
index 27eb295144c6ac0b54da648ec5c74a8f5b076fb3..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/reference/naphthalene-class2b.data
+++ /dev/null
@@ -1,230 +0,0 @@
-LAMMPS data file from msi2lmp v3.8 for naphthalene-class2b
-
- 18 atoms
- 19 bonds
- 30 angles
- 44 dihedrals
- 10 impropers
-
- 2 atom types
- 2 bond types
- 2 angle types
- 3 dihedral types
- 2 improper types
-
- 0.064669444 20.064669444 xlo xhi
- -20.061369444 -0.061369444 ylo yhi
- -20.006684444 -0.006684444 zlo zhi
-
-Masses
-
- 1 1.007970
- 2 12.011150
-
-Pair Coeffs
-
- 1 0.0200000000 2.9950000000
- 2 0.0640000000 4.0100000000
-
-Bond Coeffs
-
- 1 1.0982 372.8251 -803.4526 894.3173
- 2 1.4170 470.8361 -627.6179 1327.6345
-
-Angle Coeffs
-
- 1 117.9400 35.1558 -12.4682 0.0000
- 2 118.9000 61.0226 -34.9931 0.0000
-
-Dihedral Coeffs
-
- 1 0.0000 0.0000 3.9661 0.0000 0.0000 0.0000
- 2 0.0000 0.0000 1.8769 0.0000 0.0000 0.0000
- 3 8.3667 0.0000 1.1932 0.0000 0.0000 0.0000
-
-Improper Coeffs
-
- 1 4.8912 0.0000
- 2 7.1794 0.0000
-
-BondBond Coeffs
-
- 1 1.0795 1.0982 1.4170
- 2 68.2856 1.4170 1.4170
-
-BondAngle Coeffs
-
- 1 24.2183 20.0033 1.0982 1.4170
- 2 28.8708 28.8708 1.4170 1.4170
-
-AngleAngle Coeffs
-
- 1 0.0000 0.0000 0.0000 117.9400 118.9000 117.9400
- 2 0.0000 0.0000 0.0000 118.9000 118.9000 118.9000
-
-AngleAngleTorsion Coeffs
-
- 1 -4.8141 117.9400 118.9000
- 2 0.3598 117.9400 117.9400
- 3 0.0000 118.9000 118.9000
-
-EndBondTorsion Coeffs
-
-1 0.0000 -0.4669 0.0000 0.0000 -6.8958 0.0000 1.0982 1.4170
-2 0.0000 -0.6890 0.0000 0.0000 -0.6890 0.0000 1.0982 1.0982
-3 -0.1185 6.3204 0.0000 -0.1185 6.3204 0.0000 1.4170 1.4170
-
-MiddleBondTorsion Coeffs
-
- 1 0.0000 -1.1521 0.0000 1.4170
- 2 0.0000 4.8228 0.0000 1.4170
- 3 27.5989 -2.3120 0.0000 1.4170
-
-BondBond13 Coeffs
-
- 1 -6.2741 1.0982 1.4170
- 2 -1.7077 1.0982 1.0982
- 3 53.0000 1.4170 1.4170
-
-AngleTorsion Coeffs
-
- 1 0.0000 2.7147 0.0000 0.0000 2.5014 0.0000 117.9400 118.9000
- 2 0.0000 2.4501 0.0000 0.0000 2.4501 0.0000 117.9400 117.9400
- 3 1.9767 1.0239 0.0000 1.9767 1.0239 0.0000 118.9000 118.9000
-
-Atoms
-
- 1 1 1 0.132000 6.500000000 -9.500000000 -10.000000000
- 2 1 2 -0.128000 7.599900000 -9.500000000 -10.000000000
- 3 1 2 -0.127000 8.288980000 -8.262840000 -10.000000000
- 4 1 2 -0.117000 9.661860000 -8.228710000 -10.001500000
- 5 1 2 -0.037000 10.406020000 -9.440000000 -10.006040000
- 6 1 2 -0.036000 9.719960000 -10.680950000 -10.004000000
- 7 1 2 -0.117000 8.297670000 -10.682850000 -10.001160000
- 8 1 1 0.131000 7.705780000 -7.329930000 -9.996380000
- 9 1 1 0.133000 10.206130000 -7.272850000 -10.002830000
- 10 1 1 0.132000 7.770540000 -11.648530000 -10.000400000
- 11 1 2 -0.119000 11.828680000 -9.441740000 -10.010130000
- 12 1 2 -0.127000 12.527620000 -10.622850000 -10.015250000
- 13 1 2 -0.127000 11.844840000 -11.863540000 -10.015940000
- 14 1 2 -0.118000 10.470950000 -11.888220000 -10.009030000
- 15 1 1 0.132000 12.355170000 -8.475370000 -10.009670000
- 16 1 1 0.131000 13.627550000 -10.611020000 -10.018380000
- 17 1 1 0.133000 12.414260000 -12.804680000 -10.020060000
- 18 1 1 0.131000 9.938140000 -12.850570000 -10.009550000
-
-Bonds
-
- 1 1 1 2
- 2 2 2 3
- 3 2 2 7
- 4 2 3 4
- 5 1 8 3
- 6 2 4 5
- 7 1 9 4
- 8 2 5 6
- 9 2 5 11
- 10 2 6 7
- 11 2 6 14
- 12 1 10 7
- 13 2 11 12
- 14 1 15 11
- 15 2 12 13
- 16 1 16 12
- 17 2 13 14
- 18 1 17 13
- 19 1 18 14
-
-Angles
-
- 1 1 1 2 3
- 2 1 1 2 7
- 3 2 3 2 7
- 4 2 2 3 4
- 5 1 8 3 2
- 6 1 8 3 4
- 7 2 3 4 5
- 8 1 9 4 3
- 9 1 9 4 5
- 10 2 4 5 6
- 11 2 4 5 11
- 12 2 6 5 11
- 13 2 5 6 7
- 14 2 5 6 14
- 15 2 7 6 14
- 16 2 2 7 6
- 17 1 10 7 2
- 18 1 10 7 6
- 19 2 5 11 12
- 20 1 15 11 5
- 21 1 15 11 12
- 22 2 11 12 13
- 23 1 16 12 11
- 24 1 16 12 13
- 25 2 12 13 14
- 26 1 17 13 12
- 27 1 17 13 14
- 28 2 6 14 13
- 29 1 18 14 6
- 30 1 18 14 13
-
-Dihedrals
-
- 1 1 1 2 3 4
- 2 2 1 2 3 8
- 3 3 7 2 3 4
- 4 1 8 3 2 7
- 5 1 1 2 7 6
- 6 2 1 2 7 10
- 7 3 3 2 7 6
- 8 1 10 7 2 3
- 9 3 2 3 4 5
- 10 1 9 4 3 2
- 11 1 8 3 4 5
- 12 2 8 3 4 9
- 13 3 3 4 5 6
- 14 3 3 4 5 11
- 15 1 9 4 5 6
- 16 1 9 4 5 11
- 17 3 4 5 6 7
- 18 3 4 5 6 14
- 19 3 11 5 6 7
- 20 3 11 5 6 14
- 21 3 4 5 11 12
- 22 1 15 11 5 4
- 23 3 6 5 11 12
- 24 1 15 11 5 6
- 25 3 5 6 7 2
- 26 1 10 7 6 5
- 27 3 14 6 7 2
- 28 1 10 7 6 14
- 29 3 5 6 14 13
- 30 1 18 14 6 5
- 31 3 7 6 14 13
- 32 1 18 14 6 7
- 33 3 5 11 12 13
- 34 1 16 12 11 5
- 35 1 15 11 12 13
- 36 2 15 11 12 16
- 37 3 11 12 13 14
- 38 1 17 13 12 11
- 39 1 16 12 13 14
- 40 2 16 12 13 17
- 41 3 12 13 14 6
- 42 1 18 14 13 12
- 43 1 17 13 14 6
- 44 2 17 13 14 18
-
-Impropers
-
- 1 1 1 2 3 7
- 2 1 8 3 4 2
- 3 1 9 4 5 3
- 4 2 4 5 6 11
- 5 2 5 6 7 14
- 6 1 10 7 6 2
- 7 1 15 11 12 5
- 8 1 16 12 13 11
- 9 1 17 13 14 12
- 10 1 18 14 13 6
-
diff --git a/tools/msi2lmp/test/reference/naphthalene-class2b.data2 b/tools/msi2lmp/test/reference/naphthalene-class2b.data2
deleted file mode 100644
index 65a873b36065af46461644a19990985621b8b094..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/reference/naphthalene-class2b.data2
+++ /dev/null
@@ -1,249 +0,0 @@
-LAMMPS data file via write_data, version 8 Jul 2013-ICMS, timestep = 100
-
-18 atoms
-2 atom types
-19 bonds
-2 bond types
-30 angles
-2 angle types
-44 dihedrals
-3 dihedral types
-10 impropers
-2 improper types
-
-6.4669444000000006e-02 2.0064669444000000e+01 xlo xhi
--2.0061369444000000e+01 -6.1369444000000002e-02 ylo yhi
--2.0006684444000001e+01 -6.6844440000000003e-03 zlo zhi
-
-Masses
-
-1 1.00797
-2 12.0112
-
-Pair Coeffs
-
-1 0.02 2.995
-2 0.064 4.01
-
-Bond Coeffs
-
-1 1.0982 372.825 -803.453 894.317
-2 1.417 470.836 -627.618 1327.63
-
-Angle Coeffs
-
-1 117.94 35.1558 -12.4682 0
-2 118.9 61.0226 -34.9931 0
-
-BondBond Coeffs
-
-1 1.0795 1.0982 1.417
-2 68.2856 1.417 1.417
-
-BondAngle Coeffs
-
-1 24.2183 20.0033 1.0982 1.417
-2 28.8708 28.8708 1.417 1.417
-
-Dihedral Coeffs
-
-1 0 0 3.9661 0 0 0
-2 0 0 1.8769 0 0 0
-3 8.3667 0 1.1932 0 0 0
-
-AngleAngleTorsion Coeffs
-
-1 -4.8141 117.94 118.9
-2 0.3598 117.94 117.94
-3 0 118.9 118.9
-
-EndBondTorsion Coeffs
-
-1 0 -0.4669 0 0 -6.8958 0 1.0982 1.417
-2 0 -0.689 0 0 -0.689 0 1.0982 1.0982
-3 -0.1185 6.3204 0 -0.1185 6.3204 0 1.417 1.417
-
-MiddleBondTorsion Coeffs
-
-1 0 -1.1521 0 1.417
-2 0 4.8228 0 1.417
-3 27.5989 -2.312 0 1.417
-
-BondBond13 Coeffs
-
-1 -6.2741 1.0982 1.417
-2 -1.7077 1.0982 1.0982
-3 53 1.417 1.417
-
-AngleTorsion Coeffs
-
-1 0 2.7147 0 0 2.5014 0 117.94 118.9
-2 0 2.4501 0 0 2.4501 0 117.94 117.94
-3 1.9767 1.0239 0 1.9767 1.0239 0 118.9 118.9
-
-Improper Coeffs
-
-1 4.8912 0
-2 7.1794 0
-
-AngleAngle Coeffs
-
-1 0 0 0 117.94 118.9 117.94
-2 0 0 0 118.9 118.9 118.9
-
-Atoms
-
-18 1 1 1.3100000000000001e-01 9.9574933500837552e+00 -1.2855699261043650e+01 -1.0010658786050385e+01 0 0 0
-12 1 2 -1.2700000000000000e-01 1.2524586845863034e+01 -1.0622647511061919e+01 -1.0014483203464335e+01 0 0 0
-13 1 2 -1.2700000000000000e-01 1.1849932737594386e+01 -1.1844167343288936e+01 -1.0014267665701867e+01 0 0 0
-14 1 2 -1.1799999999999999e-01 1.0471451507149483e+01 -1.1884407924875557e+01 -1.0010554079859771e+01 0 0 0
-16 1 1 1.3100000000000001e-01 1.3623482573544599e+01 -1.0608627536035261e+01 -1.0017740023047612e+01 0 0 0
-17 1 1 1.3300000000000001e-01 1.2423173328253526e+01 -1.2781722106755247e+01 -1.0017107748036224e+01 0 0 0
-11 1 2 -1.1899999999999999e-01 1.1824463220633394e+01 -9.4345084088686573e+00 -1.0010664918717946e+01 0 0 0
-15 1 1 1.3200000000000001e-01 1.2372743811475528e+01 -8.4821764708921972e+00 -1.0010895146272851e+01 0 0 0
-6 1 2 -3.5999999999999997e-02 9.7180998909191985e+00 -1.0688871061339180e+01 -1.0006679589837779e+01 0 0 0
-7 1 2 -1.1700000000000001e-01 8.3049093862054022e+00 -1.0688245548842010e+01 -1.0002814635233518e+01 0 0 0
-10 1 1 1.3200000000000001e-01 7.7566583883096998e+00 -1.1640610689150668e+01 -1.0003011751003802e+01 0 0 0
-1 1 1 1.3200000000000001e-01 6.5058583566337349e+00 -9.5142175698508122e+00 -9.9953964772318820e+00 0 0 0
-2 1 2 -1.2800000000000000e-01 7.6047500200526397e+00 -9.5001455226263101e+00 -9.9988299818478321e+00 0 0 0
-3 1 2 -1.2700000000000000e-01 8.2793587870115335e+00 -8.2786179012594605e+00 -9.9990352928606985e+00 0 0 0
-4 1 2 -1.1700000000000001e-01 9.6578358406722238e+00 -8.2382733217090838e+00 -1.0002647388843705e+01 0 0 0
-8 1 1 1.3100000000000001e-01 7.7062317152147077e+00 -7.3409401955285567e+00 -9.9963864594727561e+00 0 0 0
-5 1 2 -3.6999999999999998e-02 1.0411287420975295e+01 -9.4337768116873821e+00 -1.0006612536314821e+01 0 0 0
-9 1 1 1.3300000000000001e-01 1.0171732819407845e+01 -7.2669948151851038e+00 -1.0002534316202265e+01 0 0 0
-
-Velocities
-
-18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-12 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-13 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-14 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-16 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-17 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-11 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-15 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-6 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-7 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-10 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-3 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-8 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-9 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-
-Bonds
-
-1 1 18 14
-2 2 12 13
-3 2 13 14
-4 1 16 12
-5 1 17 13
-6 2 11 12
-7 1 15 11
-8 2 6 7
-9 2 6 14
-10 1 10 7
-11 1 1 2
-12 2 2 3
-13 2 2 7
-14 2 3 4
-15 2 4 5
-16 1 8 3
-17 2 5 6
-18 2 5 11
-19 1 9 4
-
-Angles
-
-1 2 11 12 13
-2 1 16 12 11
-3 1 16 12 13
-4 2 12 13 14
-5 1 17 13 12
-6 1 17 13 14
-7 2 6 14 13
-8 1 18 14 6
-9 1 18 14 13
-10 2 5 11 12
-11 1 15 11 5
-12 1 15 11 12
-13 2 5 6 7
-14 2 5 6 14
-15 2 7 6 14
-16 2 2 7 6
-17 1 10 7 2
-18 1 10 7 6
-19 1 1 2 3
-20 1 1 2 7
-21 2 3 2 7
-22 2 2 3 4
-23 1 8 3 2
-24 1 8 3 4
-25 2 3 4 5
-26 1 9 4 3
-27 1 9 4 5
-28 2 4 5 6
-29 2 4 5 11
-30 2 6 5 11
-
-Dihedrals
-
-1 1 16 12 11 5
-2 3 11 12 13 14
-3 1 16 12 13 14
-4 2 16 12 13 17
-5 1 17 13 12 11
-6 3 12 13 14 6
-7 1 17 13 14 6
-8 2 17 13 14 18
-9 1 18 14 6 5
-10 1 18 14 6 7
-11 1 18 14 13 12
-12 1 15 11 5 4
-13 1 15 11 5 6
-14 3 5 11 12 13
-15 1 15 11 12 13
-16 2 15 11 12 16
-17 3 5 6 7 2
-18 3 14 6 7 2
-19 3 5 6 14 13
-20 3 7 6 14 13
-21 1 10 7 2 3
-22 1 10 7 6 5
-23 1 10 7 6 14
-24 1 1 2 3 4
-25 2 1 2 3 8
-26 3 7 2 3 4
-27 1 1 2 7 6
-28 2 1 2 7 10
-29 3 3 2 7 6
-30 1 8 3 2 7
-31 3 2 3 4 5
-32 1 8 3 4 5
-33 2 8 3 4 9
-34 1 9 4 3 2
-35 3 3 4 5 6
-36 3 3 4 5 11
-37 1 9 4 5 6
-38 1 9 4 5 11
-39 3 4 5 6 7
-40 3 4 5 6 14
-41 3 11 5 6 7
-42 3 11 5 6 14
-43 3 4 5 11 12
-44 3 6 5 11 12
-
-Impropers
-
-1 1 16 12 13 11
-2 1 17 13 14 12
-3 1 18 14 13 6
-4 1 15 11 12 5
-5 2 5 6 7 14
-6 1 10 7 6 2
-7 1 1 2 3 7
-8 1 8 3 4 2
-9 1 9 4 5 3
-10 2 4 5 6 11
diff --git a/tools/msi2lmp/test/reference/nylon-class1.data b/tools/msi2lmp/test/reference/nylon-class1.data
deleted file mode 100644
index 96ebc38f30541e3b28b7897670bb5d4a67a65413..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/reference/nylon-class1.data
+++ /dev/null
@@ -1,898 +0,0 @@
-LAMMPS data file from msi2lmp v3.8 for nylon-class1
-
- 117 atoms
- 116 bonds
- 219 angles
- 311 dihedrals
- 11 impropers
-
- 8 atom types
- 10 bond types
- 19 angle types
- 25 dihedral types
- 3 improper types
-
- -2.585999966 12.220000267 xlo xhi
- 2.598999977 22.969999313 ylo yhi
- -2.345999956 36.015998840 zlo zhi
-
-Masses
-
- 1 12.011150
- 2 14.006700
- 3 12.011150
- 4 15.999400
- 5 1.007970
- 6 1.007970
- 7 15.999400
- 8 14.006700
-
-Pair Coeffs
-
- 1 0.0389999952 3.8754094636
- 2 0.1669999743 3.5012320066
- 3 0.1479999981 3.6170487995
- 4 0.2280000124 2.8597848722
- 5 0.0380000011 2.4499714540
- 6 0.0000000000 0.0000000000
- 7 0.2280000124 2.8597848722
- 8 0.1669999743 3.5012320066
-
-Bond Coeffs
-
- 1 322.7158 1.5260
- 2 340.6175 1.1050
- 3 356.5988 1.4700
- 4 377.5752 1.4600
- 5 388.0000 1.3200
- 6 483.4512 1.0260
- 7 615.3220 1.2300
- 8 283.0924 1.5200
- 9 540.0000 1.2500
- 10 457.4592 1.0260
-
-Angle Coeffs
-
- 1 44.4000 110.0000
- 2 50.0000 109.5000
- 3 39.5000 106.4000
- 4 57.3000 109.5000
- 5 46.6000 110.5000
- 6 50.0000 109.5000
- 7 51.5000 109.5000
- 8 111.0000 118.0000
- 9 35.0000 122.0000
- 10 37.5000 115.0000
- 11 68.0000 120.0000
- 12 53.5000 114.1000
- 13 68.0000 120.0000
- 14 46.6000 110.5000
- 15 45.0000 109.5000
- 16 68.0000 120.0000
- 17 145.0000 123.0000
- 18 41.6000 110.0000
- 19 36.0000 105.5000
-
-Dihedral Coeffs
-
- 1 0.1581 1 3
- 2 0.1581 1 3
- 3 0.1581 1 3
- 4 0.1581 1 3
- 5 0.0889 1 3
- 6 0.0889 1 3
- 7 0.1581 1 3
- 8 0.1581 1 3
- 9 0.1581 1 3
- 10 0.0000 1 0
- 11 0.0000 1 0
- 12 0.0000 1 0
- 13 0.0000 1 0
- 14 3.8000 -1 2
- 15 3.2000 -1 2
- 16 1.8000 -1 2
- 17 1.2000 -1 2
- 18 0.0000 1 0
- 19 0.0000 1 0
- 20 0.0000 1 0
- 21 0.0000 1 0
- 22 0.1581 1 3
- 23 0.1581 1 3
- 24 0.0000 1 0
- 25 0.0000 1 0
-
-Improper Coeffs
-
- 1 0.0500 -1 2
- 2 10.0000 -1 2
- 3 11.6000 -1 2
-
-Atoms
-
- 1 1 1 0.220000 1.493000031 20.593999863 -0.449999988
- 2 1 1 -0.200000 2.328000069 19.871000290 0.623000026
- 3 1 1 -0.200000 2.887000084 20.902999878 1.621000051
- 4 1 1 -0.200000 3.533999920 20.169000626 2.809999943
- 5 1 1 -0.200000 4.085000038 21.201000214 3.812999964
- 6 1 1 0.020000 4.731999874 20.466999054 5.001999855
- 7 1 2 -0.500000 5.270999908 21.479000092 5.985000134
- 8 1 3 0.380000 6.477000237 21.142000198 6.829999924
- 9 1 4 -0.380000 7.435999870 22.232000351 7.244999886
- 10 1 1 -0.200000 6.728000164 19.687000275 7.267000198
- 11 1 1 -0.200000 7.763999939 19.665000916 8.406999588
- 12 1 1 -0.200000 7.464000225 18.486000061 9.350999832
- 13 1 1 -0.200000 8.416000366 18.541000366 10.560999870
- 14 1 3 0.380000 8.112999916 17.364999771 11.506999969
- 15 1 4 -0.380000 6.711999893 16.809000015 11.597000122
- 16 1 5 0.100000 2.111000061 20.704999924 -1.401000023
- 17 1 5 0.100000 1.195999980 21.625999451 -0.067000002
- 18 1 5 0.100000 3.191999912 19.319000244 0.125000000
- 19 1 5 0.100000 1.669999957 19.124000549 1.179000020
- 20 1 5 0.100000 3.670000076 21.548999786 1.101999998
- 21 1 5 0.100000 2.039000034 21.563999176 1.998999953
- 22 1 5 0.100000 4.388000011 19.513999939 2.434000015
- 23 1 5 0.100000 2.753999949 19.517999649 3.325999975
- 24 1 5 0.100000 4.866000175 21.853000641 3.298000097
- 25 1 5 0.100000 3.232000113 21.857000351 4.190000057
- 26 1 5 0.100000 5.585000038 19.811000824 4.625999928
- 27 1 5 0.100000 3.951999903 19.815999985 5.518000126
- 28 1 6 0.280000 4.782000065 22.469999313 6.085999966
- 29 1 5 0.100000 7.124000072 19.086999893 6.382999897
- 30 1 5 0.100000 5.751999855 19.225000381 7.632999897
- 31 1 5 0.100000 8.809000015 19.542999268 7.967999935
- 32 1 5 0.100000 7.709000111 20.642000198 8.989999771
- 33 1 5 0.100000 7.614999771 17.503000259 8.793999672
- 34 1 5 0.100000 6.385000229 18.555000305 9.713999748
- 35 1 5 0.100000 9.494999886 18.468999863 10.199000359
- 36 1 5 0.100000 8.267000198 19.524000168 11.118000031
- 37 1 2 -0.500000 9.217000008 16.766000748 12.345000267
- 38 1 1 0.020000 8.902999878 16.179000854 13.701000214
- 39 1 1 -0.200000 9.892000198 15.039999962 14.008999825
- 40 1 1 -0.200000 9.138999939 13.871000290 14.671999931
- 41 1 1 -0.200000 10.074000359 12.652999878 14.779999733
- 42 1 1 -0.200000 9.317999840 11.480999947 15.434000015
- 43 1 1 0.020000 10.253000259 10.262000084 15.543000221
- 44 1 2 -0.500000 9.512000084 9.114000320 16.184000015
- 45 1 3 0.380000 10.263999939 8.095999718 17.007999420
- 46 1 4 -0.380000 11.720000267 8.319999695 17.337999344
- 47 1 1 -0.200000 9.545000076 6.831999779 17.513000488
- 48 1 1 -0.200000 10.385999680 6.170000076 18.621000290
- 49 1 1 -0.200000 9.451999664 5.482999802 19.634000778
- 50 1 1 -0.200000 10.281999588 4.934999943 20.809999466
- 51 1 5 0.100000 10.808575630 5.755126953 21.298067093
- 52 1 5 0.100000 11.006152153 4.209916592 20.438573837
- 53 1 3 0.380000 9.347999573 4.250999928 21.825000763
- 54 1 4 -0.380000 9.854000092 3.098999977 22.659999847
- 55 1 6 0.280000 10.260000229 16.757999420 11.965000153
- 56 1 5 0.100000 8.998000145 16.989000320 14.496999741
- 57 1 5 0.100000 7.839000225 15.769000053 13.699999809
- 58 1 5 0.100000 10.701999664 15.418999672 14.715999603
- 59 1 5 0.100000 10.373000145 14.680000305 13.039999962
- 60 1 5 0.100000 8.796999931 14.180999756 15.713999748
- 61 1 5 0.100000 8.229999542 13.597000122 14.039999962
- 62 1 5 0.100000 10.979000092 12.923000336 15.418000221
- 63 1 5 0.100000 10.421999931 12.345999718 13.739000320
- 64 1 5 0.100000 8.970999718 11.786999702 16.475999832
- 65 1 5 0.100000 8.413000107 11.208999634 14.796999931
- 66 1 5 0.100000 11.159000397 10.532999992 16.180000305
- 67 1 5 0.100000 10.600999832 9.956000328 14.501000404
- 68 1 6 0.280000 8.413999557 9.017000198 16.048999786
- 69 1 5 0.100000 9.411000252 6.098999977 16.649999619
- 70 1 5 0.100000 8.522999763 7.116000175 17.930999756
- 71 1 5 0.100000 11.081000328 5.394000053 18.159000397
- 72 1 5 0.100000 11.005000114 6.965000153 19.155000687
- 73 1 5 0.100000 8.904000282 4.623000145 19.124000549
- 74 1 5 0.100000 8.692000389 6.237999916 20.024999619
- 75 1 2 -0.500000 7.925000191 4.731999874 21.985000610
- 76 1 1 0.020000 7.053999901 4.160999775 23.077999115
- 77 1 1 -0.200000 6.034999847 5.223000050 23.531999588
- 78 1 1 -0.200000 5.895999908 5.179999828 25.065000534
- 79 1 1 -0.200000 5.052000046 6.377999783 25.538000107
- 80 1 1 -0.200000 4.921000004 6.340000153 27.072000504
- 81 1 1 0.020000 4.077000141 7.538000107 27.545999527
- 82 1 2 -0.500000 3.948999882 7.500999928 29.049999237
- 83 1 3 0.380000 2.717999935 8.065999985 29.716999054
- 84 1 4 -0.380000 1.600000024 8.638999939 28.878000259
- 85 1 1 -0.200000 2.601000071 8.059000015 31.252000809
- 86 1 1 -0.200000 1.139000058 8.319000244 31.658000946
- 87 1 1 -0.200000 0.828000009 7.570000172 32.967998505
- 88 1 1 -0.200000 -0.667999983 7.721000195 33.304000854
- 89 1 3 0.450000 -0.978999972 6.969999790 34.611000061
- 90 1 7 -0.500000 -2.085999966 7.455999851 35.515998840
- 91 1 6 0.280000 7.519999981 5.506000042 21.299999237
- 92 1 5 0.100000 6.498000145 3.246999979 22.683000565
- 93 1 5 0.100000 7.703999996 3.855999947 23.962999344
- 94 1 5 0.100000 5.022999763 5.008999825 23.052999496
- 95 1 5 0.100000 6.395999908 6.256000042 23.211999893
- 96 1 5 0.100000 5.383999825 4.209000111 25.372999191
- 97 1 5 0.100000 6.929999828 5.231999874 25.541999817
- 98 1 5 0.100000 4.014999866 6.322000027 25.068000793
- 99 1 5 0.100000 5.559999943 7.348999977 25.224000931
- 100 1 5 0.100000 4.413000107 5.369999886 27.386999130
- 101 1 5 0.100000 5.958000183 6.395999908 27.544000626
- 102 1 5 0.100000 3.039999962 7.482999802 27.075000763
- 103 1 5 0.100000 4.585000038 8.508999825 27.232000351
- 104 1 6 0.280000 4.760000229 7.059000015 29.665000916
- 105 1 5 0.100000 3.266999960 8.875000000 31.687999725
- 106 1 5 0.100000 2.931999922 7.044000149 31.653999329
- 107 1 5 0.100000 0.980000019 9.437000275 31.813999176
- 108 1 5 0.100000 0.442999989 7.947999954 30.834999084
- 109 1 5 0.100000 1.452999949 8.008000374 33.813999176
- 110 1 5 0.100000 1.078999996 6.465000153 32.842998505
- 111 1 5 0.100000 -0.919000030 8.826000214 33.431999207
- 112 1 5 0.100000 -1.294000030 7.285999775 32.457000732
- 113 1 7 -0.500000 -0.179000005 5.745999813 34.987998962
- 114 1 8 -0.500000 0.250000000 19.790000916 -0.746999979
- 115 1 6 0.360000 0.118000001 19.704999924 -1.845999956
- 116 1 6 0.360000 -0.634000003 20.298000336 -0.307000011
- 117 1 6 0.360000 0.349999994 18.775999069 -0.307000011
-
-Bonds
-
- 1 1 1 2
- 2 2 1 16
- 3 2 1 17
- 4 3 1 114
- 5 1 2 3
- 6 2 2 18
- 7 2 2 19
- 8 1 3 4
- 9 2 3 20
- 10 2 3 21
- 11 1 4 5
- 12 2 4 22
- 13 2 4 23
- 14 1 5 6
- 15 2 5 24
- 16 2 5 25
- 17 4 6 7
- 18 2 6 26
- 19 2 6 27
- 20 5 7 8
- 21 6 7 28
- 22 7 8 9
- 23 8 10 8
- 24 1 10 11
- 25 2 10 29
- 26 2 10 30
- 27 1 11 12
- 28 2 11 31
- 29 2 11 32
- 30 1 12 13
- 31 2 12 33
- 32 2 12 34
- 33 8 13 14
- 34 2 13 35
- 35 2 13 36
- 36 7 14 15
- 37 5 37 14
- 38 4 38 37
- 39 6 37 55
- 40 1 38 39
- 41 2 38 56
- 42 2 38 57
- 43 1 39 40
- 44 2 39 58
- 45 2 39 59
- 46 1 40 41
- 47 2 40 60
- 48 2 40 61
- 49 1 41 42
- 50 2 41 62
- 51 2 41 63
- 52 1 42 43
- 53 2 42 64
- 54 2 42 65
- 55 4 43 44
- 56 2 43 66
- 57 2 43 67
- 58 5 44 45
- 59 6 44 68
- 60 7 45 46
- 61 8 47 45
- 62 1 47 48
- 63 2 47 69
- 64 2 47 70
- 65 1 48 49
- 66 2 48 71
- 67 2 48 72
- 68 1 49 50
- 69 2 49 73
- 70 2 49 74
- 71 8 50 53
- 72 2 50 51
- 73 2 50 52
- 74 7 53 54
- 75 5 75 53
- 76 4 76 75
- 77 6 75 91
- 78 1 76 77
- 79 2 76 92
- 80 2 76 93
- 81 1 77 78
- 82 2 77 94
- 83 2 77 95
- 84 1 78 79
- 85 2 78 96
- 86 2 78 97
- 87 1 79 80
- 88 2 79 98
- 89 2 79 99
- 90 1 80 81
- 91 2 80 100
- 92 2 80 101
- 93 4 81 82
- 94 2 81 102
- 95 2 81 103
- 96 5 82 83
- 97 6 82 104
- 98 7 83 84
- 99 8 85 83
- 100 1 85 86
- 101 2 85 105
- 102 2 85 106
- 103 1 86 87
- 104 2 86 107
- 105 2 86 108
- 106 1 87 88
- 107 2 87 109
- 108 2 87 110
- 109 8 88 89
- 110 2 88 111
- 111 2 88 112
- 112 9 89 90
- 113 9 89 113
- 114 10 115 114
- 115 10 116 114
- 116 10 117 114
-
-Angles
-
- 1 1 2 1 16
- 2 1 2 1 17
- 3 2 2 1 114
- 4 3 16 1 17
- 5 4 16 1 114
- 6 4 17 1 114
- 7 5 1 2 3
- 8 1 1 2 18
- 9 1 1 2 19
- 10 1 3 2 18
- 11 1 3 2 19
- 12 3 18 2 19
- 13 5 2 3 4
- 14 1 2 3 20
- 15 1 2 3 21
- 16 1 4 3 20
- 17 1 4 3 21
- 18 3 20 3 21
- 19 5 3 4 5
- 20 1 3 4 22
- 21 1 3 4 23
- 22 1 5 4 22
- 23 1 5 4 23
- 24 3 22 4 23
- 25 5 4 5 6
- 26 1 4 5 24
- 27 1 4 5 25
- 28 1 6 5 24
- 29 1 6 5 25
- 30 3 24 5 25
- 31 6 5 6 7
- 32 1 5 6 26
- 33 1 5 6 27
- 34 7 7 6 26
- 35 7 7 6 27
- 36 3 26 6 27
- 37 8 6 7 8
- 38 9 6 7 28
- 39 10 8 7 28
- 40 11 7 8 9
- 41 12 10 8 7
- 42 13 10 8 9
- 43 14 11 10 8
- 44 15 8 10 29
- 45 15 8 10 30
- 46 1 11 10 29
- 47 1 11 10 30
- 48 3 29 10 30
- 49 5 10 11 12
- 50 1 10 11 31
- 51 1 10 11 32
- 52 1 12 11 31
- 53 1 12 11 32
- 54 3 31 11 32
- 55 5 11 12 13
- 56 1 11 12 33
- 57 1 11 12 34
- 58 1 13 12 33
- 59 1 13 12 34
- 60 3 33 12 34
- 61 14 12 13 14
- 62 1 12 13 35
- 63 1 12 13 36
- 64 15 14 13 35
- 65 15 14 13 36
- 66 3 35 13 36
- 67 13 13 14 15
- 68 12 13 14 37
- 69 11 37 14 15
- 70 8 38 37 14
- 71 10 14 37 55
- 72 9 38 37 55
- 73 6 39 38 37
- 74 7 37 38 56
- 75 7 37 38 57
- 76 1 39 38 56
- 77 1 39 38 57
- 78 3 56 38 57
- 79 5 38 39 40
- 80 1 38 39 58
- 81 1 38 39 59
- 82 1 40 39 58
- 83 1 40 39 59
- 84 3 58 39 59
- 85 5 39 40 41
- 86 1 39 40 60
- 87 1 39 40 61
- 88 1 41 40 60
- 89 1 41 40 61
- 90 3 60 40 61
- 91 5 40 41 42
- 92 1 40 41 62
- 93 1 40 41 63
- 94 1 42 41 62
- 95 1 42 41 63
- 96 3 62 41 63
- 97 5 41 42 43
- 98 1 41 42 64
- 99 1 41 42 65
- 100 1 43 42 64
- 101 1 43 42 65
- 102 3 64 42 65
- 103 6 42 43 44
- 104 1 42 43 66
- 105 1 42 43 67
- 106 7 44 43 66
- 107 7 44 43 67
- 108 3 66 43 67
- 109 8 43 44 45
- 110 9 43 44 68
- 111 10 45 44 68
- 112 11 44 45 46
- 113 12 47 45 44
- 114 13 47 45 46
- 115 14 48 47 45
- 116 15 45 47 69
- 117 15 45 47 70
- 118 1 48 47 69
- 119 1 48 47 70
- 120 3 69 47 70
- 121 5 47 48 49
- 122 1 47 48 71
- 123 1 47 48 72
- 124 1 49 48 71
- 125 1 49 48 72
- 126 3 71 48 72
- 127 5 48 49 50
- 128 1 48 49 73
- 129 1 48 49 74
- 130 1 50 49 73
- 131 1 50 49 74
- 132 3 73 49 74
- 133 14 49 50 53
- 134 1 49 50 51
- 135 1 49 50 52
- 136 15 53 50 51
- 137 15 53 50 52
- 138 3 51 50 52
- 139 13 50 53 54
- 140 12 50 53 75
- 141 11 75 53 54
- 142 8 76 75 53
- 143 10 53 75 91
- 144 9 76 75 91
- 145 6 77 76 75
- 146 7 75 76 92
- 147 7 75 76 93
- 148 1 77 76 92
- 149 1 77 76 93
- 150 3 92 76 93
- 151 5 76 77 78
- 152 1 76 77 94
- 153 1 76 77 95
- 154 1 78 77 94
- 155 1 78 77 95
- 156 3 94 77 95
- 157 5 77 78 79
- 158 1 77 78 96
- 159 1 77 78 97
- 160 1 79 78 96
- 161 1 79 78 97
- 162 3 96 78 97
- 163 5 78 79 80
- 164 1 78 79 98
- 165 1 78 79 99
- 166 1 80 79 98
- 167 1 80 79 99
- 168 3 98 79 99
- 169 5 79 80 81
- 170 1 79 80 100
- 171 1 79 80 101
- 172 1 81 80 100
- 173 1 81 80 101
- 174 3 100 80 101
- 175 6 80 81 82
- 176 1 80 81 102
- 177 1 80 81 103
- 178 7 82 81 102
- 179 7 82 81 103
- 180 3 102 81 103
- 181 8 81 82 83
- 182 9 81 82 104
- 183 10 83 82 104
- 184 11 82 83 84
- 185 12 85 83 82
- 186 13 85 83 84
- 187 14 86 85 83
- 188 15 83 85 105
- 189 15 83 85 106
- 190 1 86 85 105
- 191 1 86 85 106
- 192 3 105 85 106
- 193 5 85 86 87
- 194 1 85 86 107
- 195 1 85 86 108
- 196 1 87 86 107
- 197 1 87 86 108
- 198 3 107 86 108
- 199 5 86 87 88
- 200 1 86 87 109
- 201 1 86 87 110
- 202 1 88 87 109
- 203 1 88 87 110
- 204 3 109 87 110
- 205 14 87 88 89
- 206 1 87 88 111
- 207 1 87 88 112
- 208 15 89 88 111
- 209 15 89 88 112
- 210 3 111 88 112
- 211 16 88 89 90
- 212 16 88 89 113
- 213 17 90 89 113
- 214 18 1 114 115
- 215 18 1 114 116
- 216 18 1 114 117
- 217 19 115 114 116
- 218 19 115 114 117
- 219 19 116 114 117
-
-Dihedrals
-
- 1 1 3 2 1 16
- 2 2 16 1 2 18
- 3 2 16 1 2 19
- 4 1 3 2 1 17
- 5 2 17 1 2 18
- 6 2 17 1 2 19
- 7 3 3 2 1 114
- 8 4 18 2 1 114
- 9 4 19 2 1 114
- 10 5 2 1 114 115
- 11 5 2 1 114 116
- 12 5 2 1 114 117
- 13 6 16 1 114 115
- 14 6 16 1 114 116
- 15 6 16 1 114 117
- 16 6 17 1 114 115
- 17 6 17 1 114 116
- 18 6 17 1 114 117
- 19 7 1 2 3 4
- 20 1 1 2 3 20
- 21 1 1 2 3 21
- 22 1 4 3 2 18
- 23 2 18 2 3 20
- 24 2 18 2 3 21
- 25 1 4 3 2 19
- 26 2 19 2 3 20
- 27 2 19 2 3 21
- 28 7 2 3 4 5
- 29 1 2 3 4 22
- 30 1 2 3 4 23
- 31 1 5 4 3 20
- 32 2 20 3 4 22
- 33 2 20 3 4 23
- 34 1 5 4 3 21
- 35 2 21 3 4 22
- 36 2 21 3 4 23
- 37 7 3 4 5 6
- 38 1 3 4 5 24
- 39 1 3 4 5 25
- 40 1 6 5 4 22
- 41 2 22 4 5 24
- 42 2 22 4 5 25
- 43 1 6 5 4 23
- 44 2 23 4 5 24
- 45 2 23 4 5 25
- 46 8 4 5 6 7
- 47 1 4 5 6 26
- 48 1 4 5 6 27
- 49 9 7 6 5 24
- 50 2 24 5 6 26
- 51 2 24 5 6 27
- 52 9 7 6 5 25
- 53 2 25 5 6 26
- 54 2 25 5 6 27
- 55 10 5 6 7 8
- 56 11 5 6 7 28
- 57 12 26 6 7 8
- 58 13 26 6 7 28
- 59 12 27 6 7 8
- 60 13 27 6 7 28
- 61 14 6 7 8 9
- 62 15 6 7 8 10
- 63 16 28 7 8 9
- 64 17 28 7 8 10
- 65 18 11 10 8 7
- 66 19 29 10 8 7
- 67 19 30 10 8 7
- 68 20 11 10 8 9
- 69 21 29 10 8 9
- 70 21 30 10 8 9
- 71 22 12 11 10 8
- 72 23 8 10 11 31
- 73 23 8 10 11 32
- 74 1 12 11 10 29
- 75 2 29 10 11 31
- 76 2 29 10 11 32
- 77 1 12 11 10 30
- 78 2 30 10 11 31
- 79 2 30 10 11 32
- 80 7 10 11 12 13
- 81 1 10 11 12 33
- 82 1 10 11 12 34
- 83 1 13 12 11 31
- 84 2 31 11 12 33
- 85 2 31 11 12 34
- 86 1 13 12 11 32
- 87 2 32 11 12 33
- 88 2 32 11 12 34
- 89 22 11 12 13 14
- 90 1 11 12 13 35
- 91 1 11 12 13 36
- 92 23 14 13 12 33
- 93 2 33 12 13 35
- 94 2 33 12 13 36
- 95 23 14 13 12 34
- 96 2 34 12 13 35
- 97 2 34 12 13 36
- 98 20 12 13 14 15
- 99 18 12 13 14 37
- 100 21 35 13 14 15
- 101 19 35 13 14 37
- 102 21 36 13 14 15
- 103 19 36 13 14 37
- 104 15 38 37 14 13
- 105 17 55 37 14 13
- 106 14 38 37 14 15
- 107 16 55 37 14 15
- 108 10 39 38 37 14
- 109 12 56 38 37 14
- 110 12 57 38 37 14
- 111 11 39 38 37 55
- 112 13 56 38 37 55
- 113 13 57 38 37 55
- 114 8 40 39 38 37
- 115 9 37 38 39 58
- 116 9 37 38 39 59
- 117 1 40 39 38 56
- 118 2 56 38 39 58
- 119 2 56 38 39 59
- 120 1 40 39 38 57
- 121 2 57 38 39 58
- 122 2 57 38 39 59
- 123 7 38 39 40 41
- 124 1 38 39 40 60
- 125 1 38 39 40 61
- 126 1 41 40 39 58
- 127 2 58 39 40 60
- 128 2 58 39 40 61
- 129 1 41 40 39 59
- 130 2 59 39 40 60
- 131 2 59 39 40 61
- 132 7 39 40 41 42
- 133 1 39 40 41 62
- 134 1 39 40 41 63
- 135 1 42 41 40 60
- 136 2 60 40 41 62
- 137 2 60 40 41 63
- 138 1 42 41 40 61
- 139 2 61 40 41 62
- 140 2 61 40 41 63
- 141 7 40 41 42 43
- 142 1 40 41 42 64
- 143 1 40 41 42 65
- 144 1 43 42 41 62
- 145 2 62 41 42 64
- 146 2 62 41 42 65
- 147 1 43 42 41 63
- 148 2 63 41 42 64
- 149 2 63 41 42 65
- 150 8 41 42 43 44
- 151 1 41 42 43 66
- 152 1 41 42 43 67
- 153 9 44 43 42 64
- 154 2 64 42 43 66
- 155 2 64 42 43 67
- 156 9 44 43 42 65
- 157 2 65 42 43 66
- 158 2 65 42 43 67
- 159 10 42 43 44 45
- 160 11 42 43 44 68
- 161 12 66 43 44 45
- 162 13 66 43 44 68
- 163 12 67 43 44 45
- 164 13 67 43 44 68
- 165 14 43 44 45 46
- 166 15 43 44 45 47
- 167 16 68 44 45 46
- 168 17 68 44 45 47
- 169 18 48 47 45 44
- 170 19 69 47 45 44
- 171 19 70 47 45 44
- 172 20 48 47 45 46
- 173 21 69 47 45 46
- 174 21 70 47 45 46
- 175 22 49 48 47 45
- 176 23 45 47 48 71
- 177 23 45 47 48 72
- 178 1 49 48 47 69
- 179 2 69 47 48 71
- 180 2 69 47 48 72
- 181 1 49 48 47 70
- 182 2 70 47 48 71
- 183 2 70 47 48 72
- 184 7 47 48 49 50
- 185 1 47 48 49 73
- 186 1 47 48 49 74
- 187 1 50 49 48 71
- 188 2 71 48 49 73
- 189 2 71 48 49 74
- 190 1 50 49 48 72
- 191 2 72 48 49 73
- 192 2 72 48 49 74
- 193 22 48 49 50 53
- 194 1 48 49 50 51
- 195 1 48 49 50 52
- 196 23 53 50 49 73
- 197 2 73 49 50 51
- 198 2 73 49 50 52
- 199 23 53 50 49 74
- 200 2 74 49 50 51
- 201 2 74 49 50 52
- 202 20 49 50 53 54
- 203 18 49 50 53 75
- 204 21 51 50 53 54
- 205 19 51 50 53 75
- 206 21 52 50 53 54
- 207 19 52 50 53 75
- 208 15 76 75 53 50
- 209 17 91 75 53 50
- 210 14 76 75 53 54
- 211 16 91 75 53 54
- 212 10 77 76 75 53
- 213 12 92 76 75 53
- 214 12 93 76 75 53
- 215 11 77 76 75 91
- 216 13 92 76 75 91
- 217 13 93 76 75 91
- 218 8 78 77 76 75
- 219 9 75 76 77 94
- 220 9 75 76 77 95
- 221 1 78 77 76 92
- 222 2 92 76 77 94
- 223 2 92 76 77 95
- 224 1 78 77 76 93
- 225 2 93 76 77 94
- 226 2 93 76 77 95
- 227 7 76 77 78 79
- 228 1 76 77 78 96
- 229 1 76 77 78 97
- 230 1 79 78 77 94
- 231 2 94 77 78 96
- 232 2 94 77 78 97
- 233 1 79 78 77 95
- 234 2 95 77 78 96
- 235 2 95 77 78 97
- 236 7 77 78 79 80
- 237 1 77 78 79 98
- 238 1 77 78 79 99
- 239 1 80 79 78 96
- 240 2 96 78 79 98
- 241 2 96 78 79 99
- 242 1 80 79 78 97
- 243 2 97 78 79 98
- 244 2 97 78 79 99
- 245 7 78 79 80 81
- 246 1 78 79 80 100
- 247 1 78 79 80 101
- 248 1 81 80 79 98
- 249 2 98 79 80 100
- 250 2 98 79 80 101
- 251 1 81 80 79 99
- 252 2 99 79 80 100
- 253 2 99 79 80 101
- 254 8 79 80 81 82
- 255 1 79 80 81 102
- 256 1 79 80 81 103
- 257 9 82 81 80 100
- 258 2 100 80 81 102
- 259 2 100 80 81 103
- 260 9 82 81 80 101
- 261 2 101 80 81 102
- 262 2 101 80 81 103
- 263 10 80 81 82 83
- 264 11 80 81 82 104
- 265 12 102 81 82 83
- 266 13 102 81 82 104
- 267 12 103 81 82 83
- 268 13 103 81 82 104
- 269 14 81 82 83 84
- 270 15 81 82 83 85
- 271 16 104 82 83 84
- 272 17 104 82 83 85
- 273 18 86 85 83 82
- 274 19 105 85 83 82
- 275 19 106 85 83 82
- 276 20 86 85 83 84
- 277 21 105 85 83 84
- 278 21 106 85 83 84
- 279 22 87 86 85 83
- 280 23 83 85 86 107
- 281 23 83 85 86 108
- 282 1 87 86 85 105
- 283 2 105 85 86 107
- 284 2 105 85 86 108
- 285 1 87 86 85 106
- 286 2 106 85 86 107
- 287 2 106 85 86 108
- 288 7 85 86 87 88
- 289 1 85 86 87 109
- 290 1 85 86 87 110
- 291 1 88 87 86 107
- 292 2 107 86 87 109
- 293 2 107 86 87 110
- 294 1 88 87 86 108
- 295 2 108 86 87 109
- 296 2 108 86 87 110
- 297 22 86 87 88 89
- 298 1 86 87 88 111
- 299 1 86 87 88 112
- 300 23 89 88 87 109
- 301 2 109 87 88 111
- 302 2 109 87 88 112
- 303 23 89 88 87 110
- 304 2 110 87 88 111
- 305 2 110 87 88 112
- 306 24 87 88 89 90
- 307 24 87 88 89 113
- 308 25 111 88 89 90
- 309 25 111 88 89 113
- 310 25 112 88 89 90
- 311 25 112 88 89 113
-
-Impropers
-
- 1 1 8 7 6 28
- 2 2 10 8 7 9
- 3 2 13 14 37 15
- 4 1 14 37 38 55
- 5 1 45 44 43 68
- 6 2 47 45 44 46
- 7 2 50 53 75 54
- 8 1 53 75 76 91
- 9 1 83 82 81 104
- 10 2 85 83 82 84
- 11 3 88 89 90 113
-
diff --git a/tools/msi2lmp/test/reference/nylon-class1.data2 b/tools/msi2lmp/test/reference/nylon-class1.data2
deleted file mode 100644
index df009da161346ac2d4786b8fbded1f296cbc0e7a..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/reference/nylon-class1.data2
+++ /dev/null
@@ -1,1016 +0,0 @@
-LAMMPS data file via write_data, version 8 Jul 2013-ICMS, timestep = 23
-
-117 atoms
-8 atom types
-116 bonds
-10 bond types
-219 angles
-19 angle types
-311 dihedrals
-25 dihedral types
-11 impropers
-3 improper types
-
--2.5859999660000001e+00 1.2220000267000000e+01 xlo xhi
-2.5989999770000001e+00 2.2969999312999999e+01 ylo yhi
--2.3459999560000000e+00 3.6015998840000002e+01 zlo zhi
-
-Masses
-
-1 12.0112
-2 14.0067
-3 12.0112
-4 15.9994
-5 1.00797
-6 1.00797
-7 15.9994
-8 14.0067
-
-Pair Coeffs
-
-1 0.039 3.87541
-2 0.167 3.50123
-3 0.148 3.61705
-4 0.228 2.85978
-5 0.038 2.44997
-6 0 0
-7 0.228 2.85978
-8 0.167 3.50123
-
-Bond Coeffs
-
-1 322.716 1.526
-2 340.618 1.105
-3 356.599 1.47
-4 377.575 1.46
-5 388 1.32
-6 483.451 1.026
-7 615.322 1.23
-8 283.092 1.52
-9 540 1.25
-10 457.459 1.026
-
-Angle Coeffs
-
-1 44.4 110
-2 50 109.5
-3 39.5 106.4
-4 57.3 109.5
-5 46.6 110.5
-6 50 109.5
-7 51.5 109.5
-8 111 118
-9 35 122
-10 37.5 115
-11 68 120
-12 53.5 114.1
-13 68 120
-14 46.6 110.5
-15 45 109.5
-16 68 120
-17 145 123
-18 41.6 110
-19 36 105.5
-
-Dihedral Coeffs
-
-1 0.1581 1 3
-2 0.1581 1 3
-3 0.1581 1 3
-4 0.1581 1 3
-5 0.0889 1 3
-6 0.0889 1 3
-7 0.1581 1 3
-8 0.1581 1 3
-9 0.1581 1 3
-10 0 1 0
-11 0 1 0
-12 0 1 0
-13 0 1 0
-14 3.8 -1 2
-15 3.2 -1 2
-16 1.8 -1 2
-17 1.2 -1 2
-18 0 1 0
-19 0 1 0
-20 0 1 0
-21 0 1 0
-22 0.1581 1 3
-23 0.1581 1 3
-24 0 1 0
-25 0 1 0
-
-Improper Coeffs
-
-1 0.05 -1 2
-2 10 -1 2
-3 11.6 -1 2
-
-Atoms
-
-1 1 1 2.2000000000000000e-01 1.4824259524532795e+00 2.0573952159697747e+01 -4.4393792462403830e-01 0 0 0
-2 1 1 -2.0000000000000001e-01 2.3353190636377343e+00 1.9882244258080796e+01 6.4367015109480119e-01 0 0 0
-3 1 1 -2.0000000000000001e-01 2.8976934696556040e+00 2.0894907470068890e+01 1.6410932408483840e+00 0 0 0
-4 1 1 -2.0000000000000001e-01 3.5479720155101360e+00 2.0179387962106635e+01 2.8267565806260535e+00 0 0 0
-5 1 1 -2.0000000000000001e-01 4.1026751337126477e+00 2.1184031181317458e+01 3.8378350655490334e+00 0 0 0
-6 1 1 2.0000000000000000e-02 4.7746849920680736e+00 2.0480340870106627e+01 5.0434444622071899e+00 0 0 0
-7 1 2 -5.0000000000000000e-01 5.3705557283963188e+00 2.1441476024193030e+01 5.9552846348327009e+00 0 0 0
-8 1 3 3.8000000000000000e-01 6.4009365472940312e+00 2.1145145380457720e+01 6.7389291397737399e+00 0 0 0
-16 1 5 1.0000000000000001e-01 2.0835249484870606e+00 2.0719607104400957e+01 -1.3721675884092368e+00 0 0 0
-17 1 5 1.0000000000000001e-01 1.1824086709385220e+00 2.1598213244195712e+01 -1.2680741114945629e-01 0 0 0
-18 1 5 1.0000000000000001e-01 3.1598298506656435e+00 1.9306324032637100e+01 1.6379373671507746e-01 0 0 0
-19 1 5 1.0000000000000001e-01 1.7305284372807253e+00 1.9133387835357695e+01 1.1918832343632242e+00 0 0 0
-20 1 5 1.0000000000000001e-01 3.6230013031712200e+00 2.1548362448263866e+01 1.1234000541177813e+00 0 0 0
-21 1 5 1.0000000000000001e-01 2.0881074203986278e+00 2.1555808420581197e+01 1.9983994801009299e+00 0 0 0
-22 1 5 1.0000000000000001e-01 4.3614648592116740e+00 1.9522703904695437e+01 2.4787098244989414e+00 0 0 0
-23 1 5 1.0000000000000001e-01 2.8163802448132707e+00 1.9526923034023635e+01 3.3310986615635394e+00 0 0 0
-24 1 5 1.0000000000000001e-01 4.8432279048736504e+00 2.1847699109712583e+01 3.3477607212970972e+00 0 0 0
-25 1 5 1.0000000000000001e-01 3.2938094935137574e+00 2.1850556938206925e+01 4.1999506468898433e+00 0 0 0
-26 1 5 1.0000000000000001e-01 5.5957264604125134e+00 1.9810568433353613e+01 4.6955036630846285e+00 0 0 0
-27 1 5 1.0000000000000001e-01 4.0517851024346268e+00 1.9856750398148115e+01 5.6184644272045521e+00 0 0 0
-28 1 6 2.8000000000000003e-01 5.0457357864834096e+00 2.2405600318956274e+01 6.1448973321335005e+00 0 0 0
-29 1 5 1.0000000000000001e-01 7.0878224946033361e+00 1.9104633055498798e+01 6.3796140674566049e+00 0 0 0
-114 1 8 -5.0000000000000000e-01 2.6381188443709036e-01 1.9795516129791107e+01 -7.4765676325067876e-01 0 0 0
-115 1 6 3.5999999999999999e-01 1.0993535187787033e-01 1.9727503225359847e+01 -1.7606543181876184e+00 0 0 0
-116 1 6 3.5999999999999999e-01 -5.6952918365652327e-01 2.0248954658517984e+01 -3.5345339417518939e-01 0 0 0
-117 1 6 3.5999999999999999e-01 2.9658360672379197e-01 1.8837068874909789e+01 -3.8131847253487167e-01 0 0 0
-41 1 1 -2.0000000000000001e-01 1.0063133833763942e+01 1.2638453509470054e+01 1.4795120998705679e+01 0 0 0
-42 1 1 -2.0000000000000001e-01 9.3392681447189574e+00 1.1454473954721122e+01 1.5452873011255473e+01 0 0 0
-43 1 1 2.0000000000000000e-02 1.0258038408493645e+01 1.0215484347026427e+01 1.5614547006292028e+01 0 0 0
-44 1 2 -5.0000000000000000e-01 9.5504563311510555e+00 9.0556303211420381e+00 1.6229269384101567e+01 0 0 0
-63 1 5 1.0000000000000001e-01 1.0428607336226621e+01 1.2340164329632026e+01 1.3796838334429097e+01 0 0 0
-64 1 5 1.0000000000000001e-01 8.9569670851820096e+00 1.1762832123747895e+01 1.6443890689221259e+01 0 0 0
-65 1 5 1.0000000000000001e-01 8.4447007946095169e+00 1.1200169534550710e+01 1.4850829810521835e+01 0 0 0
-66 1 5 1.0000000000000001e-01 1.1184083237270974e+01 1.0497695147068169e+01 1.6184179977641165e+01 0 0 0
-67 1 5 1.0000000000000001e-01 1.0616376857199656e+01 9.8954172872392512e+00 1.4610793424747106e+01 0 0 0
-68 1 6 2.8000000000000003e-01 8.5440001761142348e+00 8.8479488678581806e+00 1.6137540032437268e+01 0 0 0
-69 1 5 1.0000000000000001e-01 9.4035425320295989e+00 6.1894584598784972e+00 1.6669356097056014e+01 0 0 0
-9 1 4 -3.8000000000000000e-01 7.0559244712957057e+00 2.2075550623931051e+01 7.1337717418613487e+00 0 0 0
-10 1 1 -2.0000000000000001e-01 6.7073289810467003e+00 1.9715434281560754e+01 7.2265096760029399e+00 0 0 0
-11 1 1 -2.0000000000000001e-01 7.7273974353988155e+00 1.9666478176226320e+01 8.4009462029538291e+00 0 0 0
-12 1 1 -2.0000000000000001e-01 7.4839730801368329e+00 1.8465479370427055e+01 9.3634300102470540e+00 0 0 0
-13 1 1 -2.0000000000000001e-01 8.4392927763151722e+00 1.8446846720640696e+01 1.0575686670391256e+01 0 0 0
-14 1 3 3.8000000000000000e-01 8.1377628228525563e+00 1.7313404195619533e+01 1.1590087691067563e+01 0 0 0
-15 1 4 -3.8000000000000000e-01 7.0031545787639979e+00 1.6893372213294793e+01 1.1745286824180086e+01 0 0 0
-30 1 5 1.0000000000000001e-01 5.7493708415088598e+00 1.9276218775045493e+01 7.5691246448192908e+00 0 0 0
-31 1 5 1.0000000000000001e-01 8.7473856917972839e+00 1.9621569488960450e+01 7.9750905091804132e+00 0 0 0
-32 1 5 1.0000000000000001e-01 7.7055535694930306e+00 2.0607022170626067e+01 8.9809203975238052e+00 0 0 0
-33 1 5 1.0000000000000001e-01 7.5759715815973205e+00 1.7506498991882367e+01 8.8282221088557584e+00 0 0 0
-34 1 5 1.0000000000000001e-01 6.4437230904590921e+00 1.8506207327583578e+01 9.7342111965828195e+00 0 0 0
-35 1 5 1.0000000000000001e-01 9.5007066772677256e+00 1.8439702629865160e+01 1.0238376258193687e+01 0 0 0
-36 1 5 1.0000000000000001e-01 8.2994652649980960e+00 1.9399327404316804e+01 1.1130050938523251e+01 0 0 0
-37 1 2 -5.0000000000000000e-01 9.1683446221325067e+00 1.6856115517152581e+01 1.2322085504776851e+01 0 0 0
-38 1 1 2.0000000000000000e-02 8.8574334794025180e+00 1.6167463106419678e+01 1.3606073574907983e+01 0 0 0
-39 1 1 -2.0000000000000001e-01 9.8558191663073877e+00 1.5037401167076670e+01 1.3968899778255572e+01 0 0 0
-40 1 1 -2.0000000000000001e-01 9.1501067193578010e+00 1.3865322746553019e+01 1.4660925046995512e+01 0 0 0
-55 1 6 2.8000000000000003e-01 1.0099238476739487e+01 1.6941224355508108e+01 1.1893122300287045e+01 0 0 0
-56 1 5 1.0000000000000001e-01 8.9249358381175306e+00 1.6953016138000880e+01 1.4388423643624083e+01 0 0 0
-57 1 5 1.0000000000000001e-01 7.7959988717147279e+00 1.5809894425301987e+01 1.3662328812657075e+01 0 0 0
-58 1 5 1.0000000000000001e-01 1.0660045402021732e+01 1.5429205720532490e+01 1.4626711767363814e+01 0 0 0
-59 1 5 1.0000000000000001e-01 1.0371618353008735e+01 1.4680621553755017e+01 1.3060275204836516e+01 0 0 0
-60 1 5 1.0000000000000001e-01 8.7825389885260421e+00 1.4186025671572484e+01 1.5652403997934929e+01 0 0 0
-61 1 5 1.0000000000000001e-01 8.2551184262783526e+00 1.3600480124585308e+01 1.4073474148328424e+01 0 0 0
-62 1 5 1.0000000000000001e-01 1.0960230455090985e+01 1.2894258313089997e+01 1.5384006161751195e+01 0 0 0
-45 1 3 3.8000000000000000e-01 1.0279184449357468e+01 8.1809925415686688e+00 1.6940084175626264e+01 0 0 0
-46 1 4 -3.8000000000000000e-01 1.1468150854295972e+01 8.3728410515932090e+00 1.7153320059318592e+01 0 0 0
-47 1 1 -2.0000000000000001e-01 9.5611132637133558e+00 6.9224132855809488e+00 1.7491885234712630e+01 0 0 0
-48 1 1 -2.0000000000000001e-01 1.0360413876871322e+01 6.2136635928817974e+00 1.8609316016928730e+01 0 0 0
-49 1 1 -2.0000000000000001e-01 9.4298096004144618e+00 5.4926512233520493e+00 1.9620506722595831e+01 0 0 0
-50 1 1 -2.0000000000000001e-01 1.0165914040432925e+01 4.9243356536423342e+00 2.0840857760908488e+01 0 0 0
-51 1 5 1.0000000000000001e-01 1.0758682766855538e+01 5.7191875183966978e+00 2.1345269422370915e+01 0 0 0
-52 1 5 1.0000000000000001e-01 1.0928145848926942e+01 4.1853984522622190e+00 2.0508367024809559e+01 0 0 0
-53 1 3 3.8000000000000000e-01 9.2310060769462119e+00 4.2509701948322638e+00 2.1868350805760393e+01 0 0 0
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-74 1 43 42 41 62
-75 1 43 42 41 63
-76 8 41 42 43 44
-77 1 41 42 43 66
-78 1 41 42 43 67
-79 2 64 42 43 66
-80 2 64 42 43 67
-81 2 65 42 43 66
-82 2 65 42 43 67
-83 9 44 43 42 64
-84 9 44 43 42 65
-85 10 42 43 44 45
-86 11 42 43 44 68
-87 12 66 43 44 45
-88 13 66 43 44 68
-89 12 67 43 44 45
-90 13 67 43 44 68
-91 14 43 44 45 46
-92 15 43 44 45 47
-93 16 68 44 45 46
-94 17 68 44 45 47
-95 18 11 10 8 7
-96 19 29 10 8 7
-97 19 30 10 8 7
-98 20 11 10 8 9
-99 21 29 10 8 9
-100 21 30 10 8 9
-101 23 8 10 11 31
-102 23 8 10 11 32
-103 2 29 10 11 31
-104 2 29 10 11 32
-105 2 30 10 11 31
-106 2 30 10 11 32
-107 22 12 11 10 8
-108 1 12 11 10 29
-109 1 12 11 10 30
-110 7 10 11 12 13
-111 1 10 11 12 33
-112 1 10 11 12 34
-113 2 31 11 12 33
-114 2 31 11 12 34
-115 2 32 11 12 33
-116 2 32 11 12 34
-117 1 13 12 11 31
-118 1 13 12 11 32
-119 22 11 12 13 14
-120 1 11 12 13 35
-121 1 11 12 13 36
-122 2 33 12 13 35
-123 2 33 12 13 36
-124 2 34 12 13 35
-125 2 34 12 13 36
-126 23 14 13 12 33
-127 23 14 13 12 34
-128 20 12 13 14 15
-129 18 12 13 14 37
-130 21 35 13 14 15
-131 19 35 13 14 37
-132 21 36 13 14 15
-133 19 36 13 14 37
-134 15 38 37 14 13
-135 17 55 37 14 13
-136 14 38 37 14 15
-137 16 55 37 14 15
-138 10 39 38 37 14
-139 12 56 38 37 14
-140 12 57 38 37 14
-141 11 39 38 37 55
-142 13 56 38 37 55
-143 13 57 38 37 55
-144 9 37 38 39 58
-145 9 37 38 39 59
-146 2 56 38 39 58
-147 2 56 38 39 59
-148 2 57 38 39 58
-149 2 57 38 39 59
-150 8 40 39 38 37
-151 1 40 39 38 56
-152 1 40 39 38 57
-153 7 38 39 40 41
-154 1 38 39 40 60
-155 1 38 39 40 61
-156 2 58 39 40 60
-157 2 58 39 40 61
-158 2 59 39 40 60
-159 2 59 39 40 61
-160 1 41 40 39 58
-161 1 41 40 39 59
-162 7 39 40 41 42
-163 1 39 40 41 62
-164 1 39 40 41 63
-165 2 60 40 41 62
-166 2 60 40 41 63
-167 2 61 40 41 62
-168 2 61 40 41 63
-169 18 48 47 45 44
-170 19 69 47 45 44
-171 19 70 47 45 44
-172 20 48 47 45 46
-173 21 69 47 45 46
-174 21 70 47 45 46
-175 23 45 47 48 71
-176 23 45 47 48 72
-177 2 69 47 48 71
-178 2 69 47 48 72
-179 2 70 47 48 71
-180 2 70 47 48 72
-181 22 49 48 47 45
-182 1 49 48 47 69
-183 1 49 48 47 70
-184 7 47 48 49 50
-185 1 47 48 49 73
-186 1 47 48 49 74
-187 2 71 48 49 73
-188 2 71 48 49 74
-189 2 72 48 49 73
-190 2 72 48 49 74
-191 1 50 49 48 71
-192 1 50 49 48 72
-193 22 48 49 50 53
-194 1 48 49 50 51
-195 1 48 49 50 52
-196 2 73 49 50 51
-197 2 73 49 50 52
-198 2 74 49 50 51
-199 2 74 49 50 52
-200 23 53 50 49 73
-201 23 53 50 49 74
-202 20 49 50 53 54
-203 18 49 50 53 75
-204 21 51 50 53 54
-205 19 51 50 53 75
-206 21 52 50 53 54
-207 19 52 50 53 75
-208 15 76 75 53 50
-209 17 91 75 53 50
-210 14 76 75 53 54
-211 16 91 75 53 54
-212 10 77 76 75 53
-213 12 92 76 75 53
-214 12 93 76 75 53
-215 11 77 76 75 91
-216 13 92 76 75 91
-217 13 93 76 75 91
-218 9 75 76 77 94
-219 9 75 76 77 95
-220 2 92 76 77 94
-221 2 92 76 77 95
-222 2 93 76 77 94
-223 2 93 76 77 95
-224 8 78 77 76 75
-225 1 78 77 76 92
-226 1 78 77 76 93
-227 7 76 77 78 79
-228 1 76 77 78 96
-229 1 76 77 78 97
-230 2 94 77 78 96
-231 2 94 77 78 97
-232 2 95 77 78 96
-233 2 95 77 78 97
-234 1 79 78 77 94
-235 1 79 78 77 95
-236 7 77 78 79 80
-237 1 77 78 79 98
-238 1 77 78 79 99
-239 2 96 78 79 98
-240 2 96 78 79 99
-241 2 97 78 79 98
-242 2 97 78 79 99
-243 1 80 79 78 96
-244 1 80 79 78 97
-245 7 78 79 80 81
-246 1 78 79 80 100
-247 1 78 79 80 101
-248 2 98 79 80 100
-249 2 98 79 80 101
-250 2 99 79 80 100
-251 2 99 79 80 101
-252 1 81 80 79 98
-253 1 81 80 79 99
-254 8 79 80 81 82
-255 1 79 80 81 102
-256 1 79 80 81 103
-257 2 100 80 81 102
-258 2 100 80 81 103
-259 2 101 80 81 102
-260 2 101 80 81 103
-261 9 82 81 80 100
-262 9 82 81 80 101
-263 10 80 81 82 83
-264 11 80 81 82 104
-265 12 102 81 82 83
-266 13 102 81 82 104
-267 12 103 81 82 83
-268 13 103 81 82 104
-269 14 81 82 83 84
-270 15 81 82 83 85
-271 16 104 82 83 84
-272 17 104 82 83 85
-273 18 86 85 83 82
-274 19 105 85 83 82
-275 19 106 85 83 82
-276 20 86 85 83 84
-277 21 105 85 83 84
-278 21 106 85 83 84
-279 23 83 85 86 107
-280 23 83 85 86 108
-281 2 105 85 86 107
-282 2 105 85 86 108
-283 2 106 85 86 107
-284 2 106 85 86 108
-285 22 87 86 85 83
-286 1 87 86 85 105
-287 1 87 86 85 106
-288 7 85 86 87 88
-289 1 85 86 87 109
-290 1 85 86 87 110
-291 2 107 86 87 109
-292 2 107 86 87 110
-293 2 108 86 87 109
-294 2 108 86 87 110
-295 1 88 87 86 107
-296 1 88 87 86 108
-297 22 86 87 88 89
-298 1 86 87 88 111
-299 1 86 87 88 112
-300 2 109 87 88 111
-301 2 109 87 88 112
-302 2 110 87 88 111
-303 2 110 87 88 112
-304 23 89 88 87 109
-305 23 89 88 87 110
-306 24 87 88 89 90
-307 24 87 88 89 113
-308 25 111 88 89 90
-309 25 111 88 89 113
-310 25 112 88 89 90
-311 25 112 88 89 113
-
-Impropers
-
-1 1 8 7 6 28
-2 2 10 8 7 9
-3 1 45 44 43 68
-4 2 13 14 37 15
-5 1 14 37 38 55
-6 2 47 45 44 46
-7 2 50 53 75 54
-8 1 53 75 76 91
-9 1 83 82 81 104
-10 2 85 83 82 84
-11 3 88 89 90 113
diff --git a/tools/msi2lmp/test/reference/phen3_cff97-class1.data b/tools/msi2lmp/test/reference/phen3_cff97-class1.data
deleted file mode 100644
index e8d428181036472770c4f6135b3c44b27bf186ac..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/reference/phen3_cff97-class1.data
+++ /dev/null
@@ -1,258 +0,0 @@
-LAMMPS data file from msi2lmp v3.8 for phen3_cff97-class1
-
- 23 atoms
- 23 bonds
- 39 angles
- 54 dihedrals
- 7 impropers
-
- 7 atom types
- 9 bond types
- 16 angle types
- 19 dihedral types
- 3 improper types
-
- -0.983345032 4.119415522 xlo xhi
- -6.480008125 2.846019268 ylo yhi
- -3.215474367 1.416701555 zlo zhi
-
-Masses
-
- 1 14.006700
- 2 1.007970
- 3 12.011150
- 4 1.007970
- 5 12.011150
- 6 15.999400
- 7 12.011150
-
-Pair Coeffs
-
- 1 0.1669999743 3.5012320066
- 2 0.0000000000 0.0000000000
- 3 0.1599999990 3.4745050026
- 4 0.0380000011 2.4499714540
- 5 0.1479999981 3.6170487995
- 6 0.2280000124 2.8597848722
- 7 0.1479999981 3.6170487995
-
-Bond Coeffs
-
- 1 356.5988 1.4700
- 2 457.4592 1.0260
- 3 340.6175 1.1050
- 4 283.0924 1.5200
- 5 322.7158 1.5260
- 6 540.0000 1.2500
- 7 283.0924 1.5100
- 8 480.0000 1.3400
- 9 363.4164 1.0800
-
-Angle Coeffs
-
- 1 41.6000 110.0000
- 2 36.0000 105.5000
- 3 57.3000 109.5000
- 4 50.0000 109.5000
- 5 50.0000 109.5000
- 6 45.0000 109.5000
- 7 44.4000 110.0000
- 8 46.6000 110.5000
- 9 68.0000 120.0000
- 10 145.0000 123.0000
- 11 46.6000 110.5000
- 12 39.5000 106.4000
- 13 44.4000 110.0000
- 14 44.2000 120.0000
- 15 90.0000 120.0000
- 16 37.0000 120.0000
-
-Dihedral Coeffs
-
- 1 0.0889 1 3
- 2 0.0889 1 3
- 3 0.0889 1 3
- 4 0.0000 1 0
- 5 0.0000 1 0
- 6 0.0000 1 0
- 7 0.1581 1 3
- 8 0.1581 1 3
- 9 0.1581 1 3
- 10 0.1581 1 3
- 11 0.1581 1 3
- 12 0.1581 1 3
- 13 0.0000 1 2
- 14 0.0000 1 2
- 15 3.0000 -1 2
- 16 3.0000 -1 2
- 17 3.0000 -1 2
- 18 3.0000 -1 2
- 19 3.0000 -1 2
-
-Improper Coeffs
-
- 1 11.6000 -1 2
- 2 0.3700 -1 2
- 3 0.3700 -1 2
-
-Atoms
-
- 1 1 1 -0.045000 0.109592088 -0.199880913 0.000000478
- 2 1 2 0.280000 -0.124733858 -1.202872038 -0.000001981
- 3 1 2 0.280000 -0.285811990 0.244572327 0.840843439
- 4 1 2 0.280000 -0.285812497 0.244576558 -0.840839982
- 5 1 3 -0.078000 1.560634732 -0.038402185 0.000000465
- 6 1 4 0.053000 1.972637177 -0.500293911 0.916701555
- 7 1 5 0.297400 1.942531705 1.422506809 0.000000450
- 8 1 6 -0.533700 3.187694550 1.672445178 0.000000438
- 9 1 6 -0.533700 1.070737839 2.346019268 0.000000449
- 10 1 3 -0.106000 2.174581766 -0.718786478 -1.261021852
- 11 1 4 0.053000 1.839982390 -0.182426706 -2.172762394
- 12 1 4 0.053000 3.272250891 -0.569177628 -1.261509657
- 13 1 7 0.000000 1.889680982 -2.218492746 -1.435816169
- 14 1 7 -0.130530 0.737977445 -2.629161119 -2.116767168
- 15 1 4 0.130530 0.061427273 -1.894254208 -2.533302307
- 16 1 7 -0.130530 0.424228579 -3.980331659 -2.214080095
- 17 1 4 0.130530 -0.483345032 -4.285143852 -2.715474367
- 18 1 7 -0.130530 1.268485427 -4.931880474 -1.646431088
- 19 1 4 0.130530 1.020345688 -5.980008125 -1.718327641
- 20 1 7 -0.130530 2.423752546 -4.531005859 -0.977356374
- 21 1 4 0.130530 3.074717045 -5.268786907 -0.531340718
- 22 1 7 -0.130530 2.733307123 -3.177516222 -0.869901538
- 23 1 4 0.130530 3.619415522 -2.873045444 -0.331384182
-
-Bonds
-
- 1 1 1 5
- 2 2 1 2
- 3 2 1 3
- 4 2 1 4
- 5 3 5 6
- 6 4 5 7
- 7 5 5 10
- 8 6 7 9
- 9 6 7 8
- 10 3 10 11
- 11 3 10 12
- 12 7 10 13
- 13 8 13 14
- 14 8 13 22
- 15 9 15 14
- 16 8 14 16
- 17 9 17 16
- 18 8 16 18
- 19 9 19 18
- 20 8 18 20
- 21 9 21 20
- 22 8 20 22
- 23 9 23 22
-
-Angles
-
- 1 1 2 1 5
- 2 1 3 1 5
- 3 1 4 1 5
- 4 2 2 1 3
- 5 2 2 1 4
- 6 2 3 1 4
- 7 3 1 5 6
- 8 4 1 5 7
- 9 5 1 5 10
- 10 6 6 5 7
- 11 7 10 5 6
- 12 8 10 5 7
- 13 9 5 7 9
- 14 9 5 7 8
- 15 10 9 7 8
- 16 7 5 10 11
- 17 7 5 10 12
- 18 11 5 10 13
- 19 12 11 10 12
- 20 13 11 10 13
- 21 13 12 10 13
- 22 14 10 13 14
- 23 14 10 13 22
- 24 15 14 13 22
- 25 16 15 14 13
- 26 15 13 14 16
- 27 16 15 14 16
- 28 16 17 16 14
- 29 15 14 16 18
- 30 16 17 16 18
- 31 16 19 18 16
- 32 15 16 18 20
- 33 16 19 18 20
- 34 16 21 20 18
- 35 15 18 20 22
- 36 16 21 20 22
- 37 16 23 22 20
- 38 15 20 22 13
- 39 16 23 22 13
-
-Dihedrals
-
- 1 1 2 1 5 6
- 2 2 2 1 5 7
- 3 3 2 1 5 10
- 4 1 3 1 5 6
- 5 2 3 1 5 7
- 6 3 3 1 5 10
- 7 1 4 1 5 6
- 8 2 4 1 5 7
- 9 3 4 1 5 10
- 10 4 1 5 7 9
- 11 4 1 5 7 8
- 12 5 6 5 7 9
- 13 5 6 5 7 8
- 14 6 10 5 7 9
- 15 6 10 5 7 8
- 16 7 1 5 10 11
- 17 7 1 5 10 12
- 18 8 1 5 10 13
- 19 9 6 5 10 11
- 20 9 6 5 10 12
- 21 10 6 5 10 13
- 22 11 11 10 5 7
- 23 11 12 10 5 7
- 24 12 7 5 10 13
- 25 13 5 10 13 14
- 26 13 5 10 13 22
- 27 14 11 10 13 14
- 28 14 11 10 13 22
- 29 14 12 10 13 14
- 30 14 12 10 13 22
- 31 15 10 13 14 15
- 32 16 10 13 14 16
- 33 17 15 14 13 22
- 34 18 22 13 14 16
- 35 16 10 13 22 20
- 36 15 10 13 22 23
- 37 18 14 13 22 20
- 38 17 23 22 13 14
- 39 17 17 16 14 13
- 40 18 13 14 16 18
- 41 19 15 14 16 17
- 42 17 15 14 16 18
- 43 17 19 18 16 14
- 44 18 14 16 18 20
- 45 19 17 16 18 19
- 46 17 17 16 18 20
- 47 17 21 20 18 16
- 48 18 16 18 20 22
- 49 19 19 18 20 21
- 50 17 19 18 20 22
- 51 17 23 22 20 18
- 52 18 18 20 22 13
- 53 19 21 20 22 23
- 54 17 21 20 22 13
-
-Impropers
-
- 1 1 5 7 9 8
- 2 2 10 13 14 22
- 3 3 15 14 13 16
- 4 3 17 16 14 18
- 5 3 19 18 16 20
- 6 3 21 20 18 22
- 7 3 23 22 20 13
-
diff --git a/tools/msi2lmp/test/reference/phen3_cff97-class1.data2 b/tools/msi2lmp/test/reference/phen3_cff97-class1.data2
deleted file mode 100644
index 46b6ec91e9c288c56f36af8708fe670589ddc756..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/reference/phen3_cff97-class1.data2
+++ /dev/null
@@ -1,282 +0,0 @@
-LAMMPS data file via write_data, version 8 Jul 2013-ICMS, timestep = 44
-
-23 atoms
-7 atom types
-23 bonds
-9 bond types
-39 angles
-16 angle types
-54 dihedrals
-19 dihedral types
-7 impropers
-3 improper types
-
--9.8334503200000001e-01 4.1194155219999997e+00 xlo xhi
--6.4800081250000003e+00 2.8460192680000000e+00 ylo yhi
--3.2154743670000001e+00 1.4167015549999999e+00 zlo zhi
-
-Masses
-
-1 14.0067
-2 1.00797
-3 12.0112
-4 1.00797
-5 12.0112
-6 15.9994
-7 12.0112
-
-Pair Coeffs
-
-1 0.167 3.50123
-2 0 0
-3 0.16 3.47451
-4 0.038 2.44997
-5 0.148 3.61705
-6 0.228 2.85978
-7 0.148 3.61705
-
-Bond Coeffs
-
-1 356.599 1.47
-2 457.459 1.026
-3 340.618 1.105
-4 283.092 1.52
-5 322.716 1.526
-6 540 1.25
-7 283.092 1.51
-8 480 1.34
-9 363.416 1.08
-
-Angle Coeffs
-
-1 41.6 110
-2 36 105.5
-3 57.3 109.5
-4 50 109.5
-5 50 109.5
-6 45 109.5
-7 44.4 110
-8 46.6 110.5
-9 68 120
-10 145 123
-11 46.6 110.5
-12 39.5 106.4
-13 44.4 110
-14 44.2 120
-15 90 120
-16 37 120
-
-Dihedral Coeffs
-
-1 0.0889 1 3
-2 0.0889 1 3
-3 0.0889 1 3
-4 0 1 0
-5 0 1 0
-6 0 1 0
-7 0.1581 1 3
-8 0.1581 1 3
-9 0.1581 1 3
-10 0.1581 1 3
-11 0.1581 1 3
-12 0.1581 1 3
-13 0 1 2
-14 0 1 2
-15 3 -1 2
-16 3 -1 2
-17 3 -1 2
-18 3 -1 2
-19 3 -1 2
-
-Improper Coeffs
-
-1 11.6 -1 2
-2 0.37 -1 2
-3 0.37 -1 2
-
-Atoms
-
-1 1 1 -4.4999999999999998e-02 4.4383377760609055e-01 9.3529621367154800e-02 4.2472692728145883e-02 0 0 0
-2 1 2 2.8000000000000003e-01 -3.7610901843993866e-01 -5.2027432419078867e-01 2.5566270234685291e-02 0 0 0
-3 1 2 2.8000000000000003e-01 3.1154080580149707e-01 8.7748395270313084e-01 6.6197494212506724e-01 0 0 0
-4 1 2 2.8000000000000003e-01 3.0616269150114883e-01 1.0159249276077778e+00 -2.3413071660736429e-01 0 0 0
-5 1 3 -7.8000000000000000e-02 1.8040023570330670e+00 -3.4950274729470915e-01 1.2016082830607204e-02 0 0 0
-6 1 4 5.2999999999999999e-02 2.1397831482330849e+00 -8.2951540461971540e-01 9.5217465992248274e-01 0 0 0
-7 1 5 2.9740000000000000e-01 1.5970512640712546e+00 1.0112181624422094e+00 6.7919448040535575e-03 0 0 0
-8 1 6 -5.3369999999999995e-01 2.3586408920196940e+00 1.9422780493809306e+00 -1.4768176857741837e-02 0 0 0
-9 1 6 -5.3369999999999995e-01 3.0616269150114894e-01 1.0159249276077780e+00 -2.3413071660736431e-01 0 0 0
-10 1 3 -1.0600000000000000e-01 2.2838228922613606e+00 -8.3152528830974193e-01 -1.3421130120346356e+00 0 0 0
-11 1 4 5.2999999999999999e-02 1.8490713132789456e+00 -2.0517913692827638e-01 -2.1425644978572103e+00 0 0 0
-12 1 4 5.2999999999999999e-02 3.3651275102044358e+00 -6.8157012690490881e-01 -1.4210694655303691e+00 0 0 0
-13 1 7 0.0000000000000000e+00 1.9104671394717871e+00 -2.2824174034863969e+00 -1.5271364923717932e+00 0 0 0
-14 1 7 -1.3053000000000001e-01 8.1716237428224414e-01 -2.6713938409510907e+00 -2.1317260874129107e+00 0 0 0
-15 1 4 1.3053000000000001e-01 1.4381888619033692e-01 -1.9476227832883477e+00 -2.5765751735685876e+00 0 0 0
-16 1 7 -1.3053000000000001e-01 4.7742453503786225e-01 -3.9780745863877987e+00 -2.2215637809749915e+00 0 0 0
-17 1 4 1.3053000000000001e-01 -4.3011717316381526e-01 -4.2813175651722624e+00 -2.7145658650445861e+00 0 0 0
-18 1 7 -1.3053000000000001e-01 1.2925323669117965e+00 -4.8814166344131884e+00 -1.6397741335417644e+00 0 0 0
-19 1 4 1.3053000000000001e-01 1.0305623173017204e+00 -5.9290561764276717e+00 -1.6999397628331958e+00 0 0 0
-20 1 7 -1.3053000000000001e-01 2.3649148316507564e+00 -4.5028529385495277e+00 -9.8564853232383332e-01 0 0 0
-21 1 4 1.3053000000000001e-01 3.0078981843784272e+00 -5.2303898574170331e+00 -4.7000751130828416e-01 0 0 0
-22 1 7 -1.3053000000000001e-01 2.6795724658503821e+00 -3.1983718959390184e+00 -8.9361781935964046e-01 0 0 0
-23 1 4 1.3053000000000001e-01 3.5209511380167151e+00 -2.8872252648285079e+00 -3.2043508741077048e-01 0 0 0
-
-Velocities
-
-1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-3 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-6 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-7 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-8 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-9 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-10 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-11 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-12 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-13 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-14 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-15 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-16 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-17 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-
-Bonds
-
-1 1 1 5
-2 2 1 2
-3 2 1 3
-4 2 1 4
-5 3 5 6
-6 4 5 7
-7 5 5 10
-8 6 7 9
-9 6 7 8
-10 3 10 11
-11 3 10 12
-12 7 10 13
-13 8 13 14
-14 8 13 22
-15 8 14 16
-16 9 15 14
-17 8 16 18
-18 9 17 16
-19 8 18 20
-20 9 19 18
-21 8 20 22
-22 9 21 20
-23 9 23 22
-
-Angles
-
-1 1 2 1 5
-2 1 3 1 5
-3 1 4 1 5
-4 2 2 1 3
-5 2 2 1 4
-6 2 3 1 4
-7 3 1 5 6
-8 4 1 5 7
-9 5 1 5 10
-10 6 6 5 7
-11 7 10 5 6
-12 8 10 5 7
-13 9 5 7 9
-14 9 5 7 8
-15 10 9 7 8
-16 7 5 10 11
-17 7 5 10 12
-18 11 5 10 13
-19 12 11 10 12
-20 13 11 10 13
-21 13 12 10 13
-22 14 10 13 14
-23 14 10 13 22
-24 15 14 13 22
-25 16 15 14 13
-26 15 13 14 16
-27 16 15 14 16
-28 16 17 16 14
-29 15 14 16 18
-30 16 17 16 18
-31 16 19 18 16
-32 15 16 18 20
-33 16 19 18 20
-34 16 21 20 18
-35 15 18 20 22
-36 16 21 20 22
-37 16 23 22 20
-38 15 20 22 13
-39 16 23 22 13
-
-Dihedrals
-
-1 1 2 1 5 6
-2 2 2 1 5 7
-3 3 2 1 5 10
-4 1 3 1 5 6
-5 2 3 1 5 7
-6 3 3 1 5 10
-7 1 4 1 5 6
-8 2 4 1 5 7
-9 3 4 1 5 10
-10 4 1 5 7 9
-11 4 1 5 7 8
-12 5 6 5 7 9
-13 5 6 5 7 8
-14 6 10 5 7 9
-15 6 10 5 7 8
-16 7 1 5 10 11
-17 7 1 5 10 12
-18 8 1 5 10 13
-19 9 6 5 10 11
-20 9 6 5 10 12
-21 10 6 5 10 13
-22 12 7 5 10 13
-23 11 11 10 5 7
-24 11 12 10 5 7
-25 13 5 10 13 14
-26 13 5 10 13 22
-27 14 11 10 13 14
-28 14 11 10 13 22
-29 14 12 10 13 14
-30 14 12 10 13 22
-31 15 10 13 14 15
-32 16 10 13 14 16
-33 18 22 13 14 16
-34 16 10 13 22 20
-35 15 10 13 22 23
-36 18 14 13 22 20
-37 17 15 14 13 22
-38 18 13 14 16 18
-39 19 15 14 16 17
-40 17 15 14 16 18
-41 17 17 16 14 13
-42 18 14 16 18 20
-43 19 17 16 18 19
-44 17 17 16 18 20
-45 17 19 18 16 14
-46 18 16 18 20 22
-47 19 19 18 20 21
-48 17 19 18 20 22
-49 17 21 20 18 16
-50 18 18 20 22 13
-51 19 21 20 22 23
-52 17 21 20 22 13
-53 17 23 22 13 14
-54 17 23 22 20 18
-
-Impropers
-
-1 1 5 7 9 8
-2 2 10 13 14 22
-3 3 15 14 13 16
-4 3 17 16 14 18
-5 3 19 18 16 20
-6 3 21 20 18 22
-7 3 23 22 20 13
diff --git a/tools/msi2lmp/test/reference/water-class1.data b/tools/msi2lmp/test/reference/water-class1.data
deleted file mode 100644
index 2ace6b69262739be102b0008aee312132531aa6a..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/reference/water-class1.data
+++ /dev/null
@@ -1,49 +0,0 @@
-LAMMPS data file from msi2lmp v3.8 for water-class1
-
- 3 atoms
- 2 bonds
- 1 angles
- 0 dihedrals
- 0 impropers
-
- 2 atom types
- 1 bond types
- 1 angle types
-
- -0.333333333 9.666666667 xlo xhi
- -0.333333333 9.666666667 ylo yhi
- 0.000000000 10.000000000 zlo zhi
-
-Masses
-
- 1 15.999400
- 2 1.007970
-
-Pair Coeffs
-
- 1 0.1520725945 3.1506561105
- 2 0.0000000000 0.0000000000
-
-Bond Coeffs
-
- 1 540.6336 0.9570
-
-Angle Coeffs
-
- 1 50.0000 104.5200
-
-Atoms
-
- 1 1 1 -0.834000 5.000000000 5.000000000 5.000000000
- 2 1 2 0.417000 4.000000000 5.000000000 5.000000000
- 3 1 2 0.417000 5.000000000 4.000000000 5.000000000
-
-Bonds
-
- 1 1 1 2
- 2 1 1 3
-
-Angles
-
- 1 1 2 1 3
-
diff --git a/tools/msi2lmp/test/reference/water-class1.data2 b/tools/msi2lmp/test/reference/water-class1.data2
deleted file mode 100644
index fed942ccfe6ae0eddbde0307e167458c7a2b75eb..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/reference/water-class1.data2
+++ /dev/null
@@ -1,51 +0,0 @@
-LAMMPS data file via write_data, version 8 Jul 2013-ICMS, timestep = 21
-
-3 atoms
-2 atom types
-2 bonds
-1 bond types
-1 angles
-1 angle types
-
--3.3333333300000001e-01 9.6666666669999994e+00 xlo xhi
--3.3333333300000001e-01 9.6666666669999994e+00 ylo yhi
-0.0000000000000000e+00 1.0000000000000000e+01 zlo zhi
-
-Masses
-
-1 15.9994
-2 1.00797
-
-Pair Coeffs
-
-1 0.152073 3.15066
-2 0 0
-
-Bond Coeffs
-
-1 540.634 0.957
-
-Angle Coeffs
-
-1 50 104.52
-
-Atoms
-
-1 1 1 -8.3399999999999996e-01 4.9243617135708035e+00 4.9243617135708035e+00 5.0000000000000000e+00 0 0 0
-2 1 2 4.1699999999999998e-01 3.9759569645562172e+00 5.0996813218729828e+00 5.0000000000000000e+00 0 0 0
-3 1 2 4.1699999999999998e-01 5.0996813218729828e+00 3.9759569645562172e+00 5.0000000000000000e+00 0 0 0
-
-Velocities
-
-1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-3 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-
-Bonds
-
-1 1 1 2
-2 1 1 3
-
-Angles
-
-1 1 2 1 3
diff --git a/tools/msi2lmp/test/reference/water-class2b.data b/tools/msi2lmp/test/reference/water-class2b.data
deleted file mode 100644
index 3092bad2a9a6bda24a0d591ad58206b0a6f65486..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/reference/water-class2b.data
+++ /dev/null
@@ -1,57 +0,0 @@
-LAMMPS data file from msi2lmp v3.8 for water-class2b
-
- 3 atoms
- 2 bonds
- 1 angles
- 0 dihedrals
- 0 impropers
-
- 2 atom types
- 1 bond types
- 1 angle types
-
- -0.333333333 9.666666667 xlo xhi
- -0.333333333 9.666666667 ylo yhi
- 0.000000000 10.000000000 zlo zhi
-
-Masses
-
- 1 15.999400
- 2 1.007970
-
-Pair Coeffs
-
- 1 0.2740000000 3.6080000000
- 2 0.0130000000 1.0980000000
-
-Bond Coeffs
-
- 1 0.9700 563.2800 -1428.2200 1902.1200
-
-Angle Coeffs
-
- 1 103.7000 49.8400 -11.6000 -8.0000
-
-BondBond Coeffs
-
- 1 -9.5000 0.9700 0.9700
-
-BondAngle Coeffs
-
- 1 22.3500 22.3500 0.9700 0.9700
-
-Atoms
-
- 1 1 1 -0.834000 5.000000000 5.000000000 5.000000000
- 2 1 2 0.417000 4.000000000 5.000000000 5.000000000
- 3 1 2 0.417000 5.000000000 4.000000000 5.000000000
-
-Bonds
-
- 1 1 1 2
- 2 1 1 3
-
-Angles
-
- 1 1 2 1 3
-
diff --git a/tools/msi2lmp/test/reference/water-class2b.data2 b/tools/msi2lmp/test/reference/water-class2b.data2
deleted file mode 100644
index b24c1dd78330ec0a02b6932992e68a14d6b09063..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/reference/water-class2b.data2
+++ /dev/null
@@ -1,59 +0,0 @@
-LAMMPS data file via write_data, version 8 Jul 2013-ICMS, timestep = 15
-
-3 atoms
-2 atom types
-2 bonds
-1 bond types
-1 angles
-1 angle types
-
--3.3333333300000001e-01 9.6666666669999994e+00 xlo xhi
--3.3333333300000001e-01 9.6666666669999994e+00 ylo yhi
-0.0000000000000000e+00 1.0000000000000000e+01 zlo zhi
-
-Masses
-
-1 15.9994
-2 1.00797
-
-Pair Coeffs
-
-1 0.274 3.608
-2 0.013 1.098
-
-Bond Coeffs
-
-1 0.97 563.28 -1428.22 1902.12
-
-Angle Coeffs
-
-1 103.7 49.84 -11.6 -8
-
-BondBond Coeffs
-
-1 -9.5 0.97 0.97
-
-BondAngle Coeffs
-
-1 22.35 22.35 0.97 0.97
-
-Atoms
-
-1 1 1 -8.3399999999999996e-01 4.9325083652589568e+00 4.9325083652589568e+00 5.0000000000000000e+00 0 0 0
-2 1 2 4.1699999999999998e-01 3.9718836387945160e+00 5.0956079959465290e+00 5.0000000000000000e+00 0 0 0
-3 1 2 4.1699999999999998e-01 5.0956079959465290e+00 3.9718836387945160e+00 5.0000000000000000e+00 0 0 0
-
-Velocities
-
-1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-3 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-
-Bonds
-
-1 1 1 2
-2 1 1 3
-
-Angles
-
-1 1 2 1 3
diff --git a/tools/msi2lmp/test/runtests.sh b/tools/msi2lmp/test/runtests.sh
deleted file mode 100755
index 309de85064bb6aa4843ed4dd7d160ea46baa3745..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/runtests.sh
+++ /dev/null
@@ -1,112 +0,0 @@
-#!/bin/sh
-
-BIOSYM_LIBRARY=../biosym_frc_files
-MSI2LMP=../src/msi2lmp.exe
-LAMMPS=../../../src/lmp_serial
-CHECKDATA=./data-compare.pl
-
-if [ ! -x $MSI2LMP ]
-then
- echo "No executable $MSI2LMP"
- exit 1
-fi
-
-if [ ! -d $BIOSYM_LIBRARY ]
-then
- echo "No directory $BIOSYM_LIBRARY"
- exit 1
-fi
-
-if [ ! -x $LAMMPS ]
-then
- echo "No executable $LAMMPS"
- exit 1
-fi
-
-verbose=1
-counter=0
-errors=0
-
-# Class1 tests with cvff
-for m in hydrogen water h2-h2o ethane benzene naphthalene crambin nylon phen3_cff97
-do \
- before=$errors
- ${MSI2LMP} ${m}-class1 -c 1 -p ${verbose} \
- || errors=$(expr $errors + 1)
- ${LAMMPS} -log none -screen none -in in.${m}-class1 \
- || errors=$(expr $errors + 1)
- ${CHECKDATA} ${m}-class1.data reference/${m}-class1.data \
- || errors=$(expr $errors + 1)
- ${CHECKDATA} ${m}-class1.data2 reference/${m}-class1.data2 \
- || errors=$(expr $errors + 1)
- [ $before -eq $errors ] && rm ${m}-class1.data ${m}-class1.data2 log.${m}-class1
- counter=$(expr $counter + 4)
-done
-
-# Class1 tests with clayff
-for m in PyAC_bulk
-do \
- before=$errors
- ${MSI2LMP} ${m}-clayff -c 1 -p ${verbose} -f clayff -n \
- || errors=$(expr $errors + 1)
- ${LAMMPS} -log none -screen none -in in.${m}-clayff \
- || errors=$(expr $errors + 1)
- ${CHECKDATA} ${m}-clayff.data reference/${m}-clayff.data \
- || errors=$(expr $errors + 1)
- ${CHECKDATA} ${m}-clayff.data2 reference/${m}-clayff.data2 \
- || errors=$(expr $errors + 1)
- [ $before -eq $errors ] && rm ${m}-clayff.data ${m}-clayff.data2 log.${m}-clayff
- counter=$(expr $counter + 4)
-done
-
-# OPLS-AA tests
-for m in ethane
-do \
- before=$errors
- ${MSI2LMP} ${m}-oplsaa -c 0 -p ${verbose} -f oplsaa -n \
- || errors=$(expr $errors + 1)
- ${LAMMPS} -log none -screen none -in in.${m}-oplsaa \
- || errors=$(expr $errors + 1)
- ${CHECKDATA} ${m}-oplsaa.data reference/${m}-oplsaa.data \
- || errors=$(expr $errors + 1)
- ${CHECKDATA} ${m}-oplsaa.data2 reference/${m}-oplsaa.data2 \
- || errors=$(expr $errors + 1)
- [ $before -eq $errors ] && rm ${m}-oplsaa.data ${m}-oplsaa.data2 log.${m}-oplsaa
- counter=$(expr $counter + 4)
-done
-
-# Class2 tests with compass
-for m in hydrogen ethane benzene naphthalene
-do \
- before=$errors
- ${MSI2LMP} ${m}-class2a -c 2 -p ${verbose} -f compass_published \
- || errors=$(expr $errors + 1)
- ${LAMMPS} -log none -screen none -in in.${m}-class2a \
- || errors=$(expr $errors + 1)
- ${CHECKDATA} ${m}-class2a.data reference/${m}-class2a.data \
- || errors=$(expr $errors + 1)
- ${CHECKDATA} ${m}-class2a.data2 reference/${m}-class2a.data2 \
- || errors=$(expr $errors + 1)
- [ $before -eq $errors ] && rm ${m}-class2a.data ${m}-class2a.data2 log.${m}-class2a
- counter=$(expr $counter + 4)
-done
-
-# Class2 tests with pcff
-for m in water h2-h2o ethane benzene naphthalene
-do \
- before=$errors
- ${MSI2LMP} ${m}-class2b -c 2 -p ${verbose} -f pcff \
- || errors=$(expr $errors + 1)
- ${LAMMPS} -log none -screen none -in in.${m}-class2b \
- || errors=$(expr $errors + 1)
- ${CHECKDATA} ${m}-class2b.data reference/${m}-class2b.data \
- || errors=$(expr $errors + 1)
- ${CHECKDATA} ${m}-class2b.data2 reference/${m}-class2b.data2 \
- || errors=$(expr $errors + 1)
- [ $before -eq $errors ] && rm ${m}-class2b.data ${m}-class2b.data2 log.${m}-class2b
- counter=$(expr $counter + 4)
-done
-
-echo "Total error count: $errors / $counter"
-echo
-
diff --git a/tools/msi2lmp/test/test.input b/tools/msi2lmp/test/test.input
deleted file mode 100644
index a87c4bed57808f921251be05ebaf1494f827dec7..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/test.input
+++ /dev/null
@@ -1,27 +0,0 @@
-units real
-atom_style full
-
-pair_style lj/cut/coul/cut 10.0 8.0
-bond_style harmonic
-angle_style harmonic
-dihedral_style harmonic
-improper_style harmonic
-
-read_data crambin.lammps05
-
-neighbor 2.0 bin
-neigh_modify delay 5
-
-timestep 2.0
-
-thermo_style multi
-thermo 50
-
-fix 1 all nvt 275.0 275.0 100.0
-
-# fix 2 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31
-# group peptide type <= 12
-# dump 1 peptide atom 10 dump.peptide
-
-run 10000
-
diff --git a/tools/msi2lmp/test/water-class1.car b/tools/msi2lmp/test/water-class1.car
deleted file mode 100644
index 04bf0ec56ed01c97451d779e8d56d5bb0a32e8f4..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/water-class1.car
+++ /dev/null
@@ -1,10 +0,0 @@
-!BIOSYM archive 3
-PBC=ON
-Materials Studio Generated CAR File
-!DATE Tue Jul 02 12:42:22 2013
-PBC 10.0000 10.0000 10.0000 90.0000 90.0000 90.0000 (P1)
-O1 5.000000000 5.000000000 5.000000000 TIP3 1 otip O -0.834
-H2 4.000000000 5.000000000 5.000000000 TIP3 1 htip H 0.417
-H3 5.000000000 4.000000000 5.000000000 TIP3 1 htip H 0.417
-end
-end
diff --git a/tools/msi2lmp/test/water-class1.mdf b/tools/msi2lmp/test/water-class1.mdf
deleted file mode 100644
index 58fbd6e08fb03b4f005d614c68a9eb3a0a9bfef5..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/water-class1.mdf
+++ /dev/null
@@ -1,31 +0,0 @@
-!BIOSYM molecular_data 4
-
-!Date: Tue Jul 02 12:42:23 2013 Materials Studio Generated MDF file
-
-#topology
-
-@column 1 element
-@column 2 atom_type
-@column 3 charge_group
-@column 4 isotope
-@column 5 formal_charge
-@column 6 charge
-@column 7 switching_atom
-@column 8 oop_flag
-@column 9 chirality_flag
-@column 10 occupancy
-@column 11 xray_temp_factor
-@column 12 connections
-
-@molecule tip3p-water
-
-TIP3_1:O1 O otip 1 0 0 -0.8340 0 0 8 1.0000 0.0000 H2 H3
-TIP3_1:H2 H htip 1 0 0 0.4170 0 0 8 1.0000 0.0000 O1
-TIP3_1:H3 H htip 1 0 0 0.4170 0 0 8 1.0000 0.0000 O1
-
-!
-#symmetry
-@periodicity 3 xyz
-@group (P1)
-
-#end
diff --git a/tools/msi2lmp/test/water-class2b.car b/tools/msi2lmp/test/water-class2b.car
deleted file mode 100644
index deaf71f833daf4d953ce45f95f3afab1cdf96489..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/water-class2b.car
+++ /dev/null
@@ -1,10 +0,0 @@
-!BIOSYM archive 3
-PBC=ON
-Materials Studio Generated CAR File
-!DATE Tue Jul 02 12:42:22 2013
-PBC 10.0000 10.0000 10.0000 90.0000 90.0000 90.0000 (P1)
-O1 5.000000000 5.000000000 5.000000000 TIP3 1 o* O -0.834
-H2 4.000000000 5.000000000 5.000000000 TIP3 1 h* H 0.417
-H3 5.000000000 4.000000000 5.000000000 TIP3 1 h* H 0.417
-end
-end
diff --git a/tools/msi2lmp/test/water-class2b.mdf b/tools/msi2lmp/test/water-class2b.mdf
deleted file mode 100644
index e7b5119fc8061f5b537aeeff489d49b5825676fd..0000000000000000000000000000000000000000
--- a/tools/msi2lmp/test/water-class2b.mdf
+++ /dev/null
@@ -1,31 +0,0 @@
-!BIOSYM molecular_data 4
-
-!Date: Tue Jul 02 12:42:23 2013 Materials Studio Generated MDF file
-
-#topology
-
-@column 1 element
-@column 2 atom_type
-@column 3 charge_group
-@column 4 isotope
-@column 5 formal_charge
-@column 6 charge
-@column 7 switching_atom
-@column 8 oop_flag
-@column 9 chirality_flag
-@column 10 occupancy
-@column 11 xray_temp_factor
-@column 12 connections
-
-@molecule cff91-water
-
-TIP3_1:O1 O o* 1 0 0 -0.8340 0 0 8 1.0000 0.0000 H2 H3
-TIP3_1:H2 H h* 1 0 0 0.4170 0 0 8 1.0000 0.0000 O1
-TIP3_1:H3 H h* 1 0 0 0.4170 0 0 8 1.0000 0.0000 O1
-
-!
-#symmetry
-@periodicity 3 xyz
-@group (P1)
-
-#end