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4214 lines (4100 loc) · 442 KB
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# This file was generated automatically using:
# msifrc2lt.py -no-hybrid -name COMPASS < compass_published.frc \
# > compass_published.lt
#
# This is an incomplete version of the COMPASS force field based on available
# public sources. Parameters for common atoms and many groups are missing
# (for example, sp2 carbons and the NH2 amine group). The commercial version
# of COMPASS is much larger and presumably includes more up to date
# parameters and parameters for a wider range of atom types and molecule types.
# (However files containing those force field parameters have not been publicly
# disclosed.) We would like to thank Materials Design Inc. for collecting
# these force field parameters and making them publicly available.
# USAGE: You can create molecules using this force-field this way:
#
# MyMolecule inherits COMPASS {
# # atom-id mol-id atom-type charge X Y Z
# write('Data Atoms') {
# $atom:C1 $mol @atom:c4 0.00 -0.6695 0.000000 0.000000
# $atom:H11 $mol @atom:h1 0.00 -1.234217 -0.854458 0.000000
# : : : : : :
# }
# }
#
# You can omit the atom charge in your molecule definition.
# (Partial charges will be assigned later according to the force field rules.)
# Responsibility for choosing the atom types (eg "@atom:c4", "@atom:h1") falls
# on the user. You must select the type of each atom in the molecule carefully
# by looking at the description in the "Data Masses" section of this file
# (see below), and looking for a reasonable match. If your simulation is
# non-neutral, or moltemplate complains that you have missing bond, angle, or
# dihedral types, this means at least one of your atom types is incorrect.
#
# --- Description of atom types ---
#
# AtomType Element "Description" (nbonds, ver, ref)
#
# @atom:ar Ar "argon" (ver=1.0, ref=5)
# @atom:c3a C "aromatic carbon" (ver=1.0, ref=1)
# @atom:c1o C "carbon in CO" (ver=1.0, ref=5)
# @atom:c2= C "carbon in CO2 and CS2" (ver=1.0, ref=5)
# @atom:c3prime C "carbonyl carbon [one polar substituent]" (ver=1.0, ref=7)
# @atom:c4 C "generic sp3 carbon" (ver=1.0, ref=1)
# @atom:c41o C "carbon, sp3, in methanol" (ver=1.0, ref=8)
# @atom:c43o C "carbon, sp3 in secondary alcohols" (ver=1.0, ref=8)
# @atom:c43 C "sp3 carbon with three heavy atoms attached" (ver=1.0, ref=1)
# @atom:c44 C "sp3 carbon with four heavy atoms attached" (ver=1.0, ref=1)
# @atom:c4o C "alpha carbon" (ver=1.0, ref=3)
# @atom:c4z C "carbon, sp3, bonded to -N3" (ver=1.0, ref=9)
# @atom:h1 H "nonpolar hydrogen" (ver=1.0, ref=1)
# @atom:h1h H "hydrogen in H2" (ver=1.0, ref=5)
# @atom:h1o H "strongly polar hydrogen, bonded to O,F" (ver=1.0, ref=3)
# @atom:he He "helium" (ver=1.0, ref=5)
# @atom:kr Kr "krypton" (ver=1.0, ref=5)
# @atom:n1n N "nitrogen in N2" (ver=1.0, ref=5)
# @atom:n1o N "nitrogen in NO" (ver=1.0, ref=5)
# @atom:n1z N "nitrogen, terminal atom in -N3" (ver=1.0, ref=5)
# @atom:n2= N "nitrogen" (ver=1.0, ref=4)
# @atom:n2o N "nitrogen in NO2" (ver=1.0, ref=5)
# @atom:n2t N "nitrogen, central atom in -N3" (ver=1.0, ref=9)
# @atom:n2z N "nitrogen, first atom in -N3" (ver=1.0, ref=9)
# @atom:n3m N "sp3 nitrogen in amides without hydrogen" (ver=1.0, ref=7)
# @atom:n3o N "nitrogen in nitro group" (ver=1.0, ref=6)
# @atom:ne Ne "neon" (ver=1.0, ref=5)
# @atom:o1= O "oxygen in NO2 and SO2 [and carbonyl]" (ver=1.0, ref=5)
# @atom:o1=star O "oxygen in CO2" (ver=1.0, ref=5)
# @atom:o12 O "oxygen in nitro group (-NO2)" (ver=1.0, ref=6)
# @atom:o1c O "oxygen in CO" (ver=1.0, ref=5)
# @atom:o1n O "oxygen in NO" (ver=1.0, ref=5)
# @atom:o1o O "oxygen in O2" (ver=1.0, ref=5)
# @atom:o2 O "generic oxygen with two bonds attached" (ver=1.0, ref=2)
# @atom:o2e O "ether oxygen" (ver=1.0, ref=3)
# @atom:o2h O "hydroxyl oxygen" (ver=1.0, ref=3)
# @atom:o2n O "oxygen in nitrates" (ver=1.0, ref=6)
# @atom:o2s O "ester oxygen" (ver=1.0, ref=7)
# @atom:o2z O "oxygen, in siloxanes and zeolites" (ver=1.0, ref=2)
# @atom:p4= P "phosphorous" (ver=1.0, ref=4)
# @atom:s1= S "sulfur in CS2" (ver=1.0, ref=5)
# @atom:s2= S "sulfur in SO2" (ver=1.0, ref=5)
# @atom:si4 Si "generic silicon with four bonds attached" (ver=1.0, ref=2)
# @atom:si4c Si "a subset of si4, non-hydrogen atom attached [siloxanes]" (ver=1.0, ref=2)
# @atom:xe Xe "xenon" (ver=1.0, ref=5)
COMPASS {
# AtomType Mass
write_once("Data Masses") {
@atom:ar 39.944 # ar
@atom:c3a 12.01115 # c3a
@atom:c1o 12.01115 # c1o
@atom:c2= 12.01115 # c2=
@atom:c3prime 12.01115 # c3prime
@atom:c4 12.01115 # c4
@atom:c41o 12.01115 # c41o
@atom:c43o 12.01115 # c43o
@atom:c43 12.01115 # c43
@atom:c44 12.01115 # c44
@atom:c4o 12.01115 # c4o
@atom:c4z 12.01115 # c4z
@atom:h1 1.00797 # h1
@atom:h1h 1.00797 # h1h
@atom:h1o 1.00797 # h1o
@atom:he 4.003 # he
@atom:kr 83.8 # kr
@atom:n1n 14.0067 # n1n
@atom:n1o 14.0067 # n1o
@atom:n1z 14.0067 # n1z
@atom:n2= 14.0067 # n2=
@atom:n2o 14.0067 # n2o
@atom:n2t 14.0067 # n2t
@atom:n2z 14.0067 # n2z
@atom:n3m 14.0067 # n3m
@atom:n3o 14.0067 # n3o
@atom:ne 20.183 # ne
@atom:o1= 15.9994 # o1=
@atom:o1=star 15.9994 # o1=star
@atom:o12 15.9994 # o12
@atom:o1c 15.9994 # o1c
@atom:o1n 15.9994 # o1n
@atom:o1o 15.9994 # o1o
@atom:o2 15.9994 # o2
@atom:o2e 15.9994 # o2e
@atom:o2h 15.9994 # o2h
@atom:o2n 15.9994 # o2n
@atom:o2s 15.9994 # o2s
@atom:o2z 15.9994 # o2z
@atom:p4= 30.9738 # p4=
@atom:s1= 32.064 # s1=
@atom:s2= 32.064 # s2=
@atom:si4 28.086 # si4
@atom:si4c 28.086 # si4c
@atom:xe 131.3 # xe
} #(end of atom masses)
# ---------- EQUIVALENCE CATEGORIES for bonded interaction lookup ----------
# Each type of atom has a separate ID used for looking up bond parameters
# and a separate ID for looking up 3-body angle interaction parameters
# and a separate ID for looking up 4-body dihedral interaction parameters
# and a separate ID for looking up 4-body improper interaction parameters
# The complete @atom type name includes ALL of these ID numbers. There's
# no need to force the end-user to type the complete name of each atom.
# The "replace" command used below informs moltemplate that the short
# @atom names we have been using abovee are equivalent to the complete
# @atom names used below:
replace{ @atom:ar @atom:ar~par~bar~aar~dar~iar }
replace{ @atom:c3a @atom:c3a~pc3a~bc3a~ac3a~dc3a~ic3a }
replace{ @atom:c1o @atom:c1o~pc1o~bc1o~ac1o~dc1o~ic1o }
replace{ @atom:c2= @atom:c2=~pc2=~bc2=~ac2=~dc2=~ic2= }
replace{ @atom:c3prime @atom:c3prime~pc3prime~bc3prime~ac3prime~dc3prime~ic3prime }
replace{ @atom:c4 @atom:c4~pc4~bc4~ac4~dc4~ic4 }
replace{ @atom:c41o @atom:c41o~pc41o~bc4~ac4~dc4~ic4 }
replace{ @atom:c43o @atom:c43o~pc43o~bc4~ac4~dc4~ic4 }
replace{ @atom:c43 @atom:c43~pc43~bc4~ac4~dc4~ic4 }
replace{ @atom:c44 @atom:c44~pc44~bc4~ac4~dc4~ic4 }
replace{ @atom:c4o @atom:c4o~pc4o~bc4~ac4~dc4~ic4 }
replace{ @atom:c4z @atom:c4z~pc4z~bc4~ac4~dc4~ic4 }
replace{ @atom:h1 @atom:h1~ph1~bh1~ah1~dh1~ih1 }
replace{ @atom:h1h @atom:h1h~ph1h~bh1h~ah1~dh1~ih1 }
replace{ @atom:h1o @atom:h1o~ph1o~bh1~ah1~dh1~ih1 }
replace{ @atom:he @atom:he~phe~bhe~ahe~dhe~ihe }
replace{ @atom:kr @atom:kr~pkr~bkr~akr~dkr~ikr }
replace{ @atom:n1n @atom:n1n~pn1n~bn1n~an1n~dn1n~in1n }
replace{ @atom:n1o @atom:n1o~pn1o~bn1o~an1o~dn1o~in1o }
replace{ @atom:n1z @atom:n1z~pn1z~bn1t~an1t~dn1t~in1t }
replace{ @atom:n2= @atom:n2=~pn2=~bn2=~an2=~dn2=~in2= }
replace{ @atom:n2o @atom:n2o~pn2o~bn2o~an2o~dn2o~in2o }
replace{ @atom:n2t @atom:n2t~pn2t~bn2t~an2t~dn2t~in2t }
replace{ @atom:n2z @atom:n2z~pn2z~bn2z~an2z~dn2z~in2z }
replace{ @atom:n3m @atom:n3m~pn3m~bn3m~an3m~dn3m~in3m }
replace{ @atom:n3o @atom:n3o~pn3o~bn3o~an3o~dn3o~in3o }
replace{ @atom:ne @atom:ne~pne~bne~ane~dne~ine }
replace{ @atom:o1= @atom:o1=~po1=~bo1=~ao1=~do1=~io1= }
replace{ @atom:o1=star @atom:o1=star~po1=star~bo1=~ao1=~do1=~io1= }
replace{ @atom:o12 @atom:o12~po12~bo1=~ao1=~do1=~io1= }
replace{ @atom:o1c @atom:o1c~po1c~bo1c~ao1c~do1c~io1c }
replace{ @atom:o1n @atom:o1n~po1n~bo1n~ao1n~do1n~io1n }
replace{ @atom:o1o @atom:o1o~po1o~bo1o~ao1o~do1o~io1o }
replace{ @atom:o2 @atom:o2~po2~bo2~ao2~do2~io2 }
replace{ @atom:o2e @atom:o2e~po2e~bo2e~ao2~do2~io2 }
replace{ @atom:o2h @atom:o2h~po2h~bo2h~ao2~do2~io2 }
replace{ @atom:o2n @atom:o2n~po2n~bo2n~ao2n~do2~io2 }
replace{ @atom:o2s @atom:o2s~po2s~bo2e~ao2~do2~io2 }
replace{ @atom:o2z @atom:o2z~po2z~bo2z~ao2z~do2z~io2z }
replace{ @atom:p4= @atom:p4=~pp4=~bp4=~ap4=~dp4=~ip4= }
replace{ @atom:s1= @atom:s1=~ps1=~bs1=~as1=~ds1=~is1= }
replace{ @atom:s2= @atom:s2=~ps2=~bs2=~as2=~ds2=~is2= }
replace{ @atom:si4 @atom:si4~psi4~bsi4~asi4~dsi4~isi4 }
replace{ @atom:si4c @atom:si4c~psi4c~bsi4~asi4~dsi4~isi4 }
replace{ @atom:xe @atom:xe~pxe~bxe~axe~dxe~ixe }
# --------------- Non-Bonded Interactions: ---------------------
# Syntax:
# pair_coeff AtomType1 AtomType2 pair_style_name parameters...
write_once("In Settings") {
pair_coeff @atom:*~pc3a~b*~a*~d*~i* @atom:*~pc3a~b*~a*~d*~i* 0.0680 3.9150 # (ver=1.0, ref=1)
pair_coeff @atom:*~pc4~b*~a*~d*~i* @atom:*~pc4~b*~a*~d*~i* 0.0620 3.8540 # (ver=1.0, ref=1)
pair_coeff @atom:*~pc43~b*~a*~d*~i* @atom:*~pc43~b*~a*~d*~i* 0.0400 3.8540 # (ver=1.0, ref=1)
pair_coeff @atom:*~pc44~b*~a*~d*~i* @atom:*~pc44~b*~a*~d*~i* 0.0200 3.8540 # (ver=1.0, ref=1)
pair_coeff @atom:*~ph1~b*~a*~d*~i* @atom:*~ph1~b*~a*~d*~i* 0.0230 2.8780 # (ver=1.0, ref=1)
pair_coeff @atom:*~po2z~b*~a*~d*~i* @atom:*~po2z~b*~a*~d*~i* 0.0800 3.3000 # (ver=1.0, ref=2)
pair_coeff @atom:*~psi4~b*~a*~d*~i* @atom:*~psi4~b*~a*~d*~i* 0.1980 4.4050 # (ver=1.0, ref=2)
pair_coeff @atom:*~psi4c~b*~a*~d*~i* @atom:*~psi4c~b*~a*~d*~i* 0.1310 4.2900 # (ver=1.0, ref=2)
pair_coeff @atom:*~pc4o~b*~a*~d*~i* @atom:*~pc4o~b*~a*~d*~i* 0.0748 3.8700 # (ver=1.1, ref=8)
pair_coeff @atom:*~ph1o~b*~a*~d*~i* @atom:*~ph1o~b*~a*~d*~i* 0.0080 1.0870 # (ver=1.0, ref=3)
pair_coeff @atom:*~po2~b*~a*~d*~i* @atom:*~po2~b*~a*~d*~i* 0.0800 3.3000 # (ver=1.0, ref=3)
pair_coeff @atom:*~po2e~b*~a*~d*~i* @atom:*~po2e~b*~a*~d*~i* 0.1200 3.3000 # (ver=1.0, ref=3)
pair_coeff @atom:*~po2h~b*~a*~d*~i* @atom:*~po2h~b*~a*~d*~i* 0.0960 3.5800 # (ver=1.0, ref=3)
pair_coeff @atom:*~pn2=~b*~a*~d*~i* @atom:*~pn2=~b*~a*~d*~i* 0.0960 3.8300 # (ver=1.0, ref=4)
pair_coeff @atom:*~pp4=~b*~a*~d*~i* @atom:*~pp4=~b*~a*~d*~i* 0.0650 4.2950 # (ver=1.0, ref=4)
pair_coeff @atom:*~phe~b*~a*~d*~i* @atom:*~phe~b*~a*~d*~i* 0.0050 2.9000 # (ver=1.0, ref=5)
pair_coeff @atom:*~pne~b*~a*~d*~i* @atom:*~pne~b*~a*~d*~i* 0.0550 3.2000 # (ver=1.0, ref=5)
pair_coeff @atom:*~par~b*~a*~d*~i* @atom:*~par~b*~a*~d*~i* 0.2000 3.8800 # (ver=1.0, ref=5)
pair_coeff @atom:*~pkr~b*~a*~d*~i* @atom:*~pkr~b*~a*~d*~i* 0.2800 4.3000 # (ver=1.0, ref=5)
pair_coeff @atom:*~pxe~b*~a*~d*~i* @atom:*~pxe~b*~a*~d*~i* 0.3900 4.2600 # (ver=1.0, ref=5)
pair_coeff @atom:*~ph1h~b*~a*~d*~i* @atom:*~ph1h~b*~a*~d*~i* 0.0216 1.4210 # (ver=1.0, ref=5)
pair_coeff @atom:*~pn1n~b*~a*~d*~i* @atom:*~pn1n~b*~a*~d*~i* 0.0598 3.8008 # (ver=1.0, ref=5)
pair_coeff @atom:*~pc1o~b*~a*~d*~i* @atom:*~pc1o~b*~a*~d*~i* 0.0530 4.0120 # (ver=1.0, ref=5)
pair_coeff @atom:*~po1o~b*~a*~d*~i* @atom:*~po1o~b*~a*~d*~i* 0.0780 3.4758 # (ver=1.0, ref=5)
pair_coeff @atom:*~po1c~b*~a*~d*~i* @atom:*~po1c~b*~a*~d*~i* 0.0850 3.6020 # (ver=1.0, ref=5)
pair_coeff @atom:*~pn1o~b*~a*~d*~i* @atom:*~pn1o~b*~a*~d*~i* 0.1280 3.4600 # (ver=1.0, ref=5)
pair_coeff @atom:*~po1n~b*~a*~d*~i* @atom:*~po1n~b*~a*~d*~i* 0.1560 3.3000 # (ver=1.0, ref=5)
pair_coeff @atom:*~pc2=~b*~a*~d*~i* @atom:*~pc2=~b*~a*~d*~i* 0.0680 3.9150 # (ver=1.0, ref=5)
pair_coeff @atom:*~ps2=~b*~a*~d*~i* @atom:*~ps2=~b*~a*~d*~i* 0.1250 4.0470 # (ver=1.0, ref=5)
pair_coeff @atom:*~pn2o~b*~a*~d*~i* @atom:*~pn2o~b*~a*~d*~i* 0.3330 3.5290 # (ver=1.0, ref=5)
pair_coeff @atom:*~po1=~b*~a*~d*~i* @atom:*~po1=~b*~a*~d*~i* 0.1920 3.4300 # (ver=1.0, ref=5)
pair_coeff @atom:*~po1=star~b*~a*~d*~i* @atom:*~po1=star~b*~a*~d*~i* 0.0670 3.3600 # (ver=1.0, ref=5)
pair_coeff @atom:*~ps1=~b*~a*~d*~i* @atom:*~ps1=~b*~a*~d*~i* 0.3130 4.0070 # (ver=1.0, ref=5)
pair_coeff @atom:*~pn3o~b*~a*~d*~i* @atom:*~pn3o~b*~a*~d*~i* 0.0480 3.7600 # (ver=1.0, ref=6)
pair_coeff @atom:*~po12~b*~a*~d*~i* @atom:*~po12~b*~a*~d*~i* 0.0480 3.4000 # (ver=1.0, ref=6)
pair_coeff @atom:*~po2n~b*~a*~d*~i* @atom:*~po2n~b*~a*~d*~i* 0.2000 3.6500 # (ver=1.0, ref=6)
pair_coeff @atom:*~pc3prime~b*~a*~d*~i* @atom:*~pc3prime~b*~a*~d*~i* 0.0640 3.9000 # (ver=1.0, ref=7)
pair_coeff @atom:*~pn3m~b*~a*~d*~i* @atom:*~pn3m~b*~a*~d*~i* 0.1500 3.7200 # (ver=1.0, ref=7)
pair_coeff @atom:*~po2s~b*~a*~d*~i* @atom:*~po2s~b*~a*~d*~i* 0.0960 3.3000 # (ver=1.0, ref=7)
pair_coeff @atom:*~pc41o~b*~a*~d*~i* @atom:*~pc41o~b*~a*~d*~i* 0.1080 3.8700 # (ver=1.1, ref=8)
pair_coeff @atom:*~pc43o~b*~a*~d*~i* @atom:*~pc43o~b*~a*~d*~i* 0.0498 3.6700 # (ver=1.1, ref=8)
pair_coeff @atom:*~pc4z~b*~a*~d*~i* @atom:*~pc4z~b*~a*~d*~i* 0.0800 3.6500 # (ver=1.0, ref=9)
pair_coeff @atom:*~pn1z~b*~a*~d*~i* @atom:*~pn1z~b*~a*~d*~i* 0.0850 3.5200 # (ver=1.0, ref=9)
pair_coeff @atom:*~pn2t~b*~a*~d*~i* @atom:*~pn2t~b*~a*~d*~i* 0.0500 3.3000 # (ver=1.0, ref=9)
pair_coeff @atom:*~pn2z~b*~a*~d*~i* @atom:*~pn2z~b*~a*~d*~i* 0.1200 3.4000 # (ver=1.0, ref=9)
} #(end of pair_coeffs)
# ---------- Charge By Bond (a.k.a. "bond increments") ----------
write_once("Data Charge By Bond") {
@atom:*~p*~bh1~a*~d*~i* @atom:*~p*~bsi4~a*~d*~i* -0.1260 0.1260 # (ver=1.0, ref=10)
@atom:*~p*~bc4~a*~d*~i* @atom:*~p*~bsi4~a*~d*~i* -0.1350 0.1350 # (ver=1.0, ref=10)
@atom:*~p*~bc3a~a*~d*~i* @atom:*~p*~bsi4~a*~d*~i* -0.1170 0.1170 # (ver=1.0, ref=10)
@atom:*~p*~bn2t~a*~d*~i* @atom:*~p*~bn2z~a*~d*~i* 0.2470 -0.2470 # (ver=1.0, ref=9)
@atom:*~p*~bn1t~a*~d*~i* @atom:*~p*~bn2t~a*~d*~i* -0.3860 0.3860 # (ver=1.0, ref=9)
@atom:*~p*~bh1~a*~d*~i* @atom:*~p*~bn2z~a*~d*~i* 0.3350 -0.3350 # (ver=1.0, ref=9)
@atom:*~p*~bc4~a*~d*~i* @atom:*~p*~bn2z~a*~d*~i* 0.3110 -0.3110 # (ver=1.0, ref=9)
@atom:*~p*~bc3a~a*~d*~i* @atom:*~p*~bn3m~a*~d*~i* 0.0950 -0.0950 # (ver=1.0, ref=7)
@atom:*~p*~bc3prime~a*~d*~i* @atom:*~p*~bn3m~a*~d*~i* 0.0000 0.0000 # (ver=1.0, ref=7)
@atom:*~p*~bc3a~a*~d*~i* @atom:*~p*~bc3prime~a*~d*~i* -0.0350 0.0350 # (ver=1.0, ref=7)
@atom:*~p*~bc3prime~a*~d*~i* @atom:*~p*~bo1=~a*~d*~i* 0.4500 -0.4500 # (ver=1.0, ref=7)
@atom:*~p*~bc3prime~a*~d*~i* @atom:*~p*~bc4~a*~d*~i* 0.0000 0.0000 # (ver=1.0, ref=7)
@atom:*~p*~bc3prime~a*~d*~i* @atom:*~p*~bo2e~a*~d*~i* 0.1120 -0.1120 # (ver=1.0, ref=7)
@atom:*~p*~bn3o~a*~d*~i* @atom:*~p*~bo2n~a*~d*~i* 0.0010 -0.0010 # (ver=1.0, ref=6)
@atom:*~p*~bn3o~a*~d*~i* @atom:*~p*~bo1=~a*~d*~i* 0.4280 -0.4280 # (ver=1.0, ref=6)
@atom:*~p*~bh1~a*~d*~i* @atom:*~p*~bn3o~a*~d*~i* 0.1880 -0.1880 # (ver=1.0, ref=6)
@atom:*~p*~bc4~a*~d*~i* @atom:*~p*~bo2n~a*~d*~i* 0.3170 -0.3170 # (ver=1.0, ref=6)
@atom:*~p*~bc4~a*~d*~i* @atom:*~p*~bn3o~a*~d*~i* 0.2100 -0.2100 # (ver=1.0, ref=6)
@atom:*~p*~bc3a~a*~d*~i* @atom:*~p*~bn3o~a*~d*~i* 0.2390 -0.2390 # (ver=1.0, ref=6)
@atom:*~p*~bo1o~a*~d*~i* @atom:*~p*~bo1o~a*~d*~i* 0.0000 0.0000 # (ver=1.0, ref=5)
@atom:*~p*~bo1=~a*~d*~i* @atom:*~p*~bs2=~a*~d*~i* -0.2351 0.2351 # (ver=1.0, ref=5)
@atom:*~p*~bn1o~a*~d*~i* @atom:*~p*~bo1n~a*~d*~i* 0.0288 -0.0288 # (ver=1.0, ref=5)
@atom:*~p*~bn1n~a*~d*~i* @atom:*~p*~bn1n~a*~d*~i* 0.0000 0.0000 # (ver=1.0, ref=5)
@atom:*~p*~bh1h~a*~d*~i* @atom:*~p*~bh1h~a*~d*~i* 0.0000 0.0000 # (ver=1.0, ref=5)
@atom:*~p*~bn2o~a*~d*~i* @atom:*~p*~bo1=~a*~d*~i* 0.0730 -0.0730 # (ver=1.0, ref=5)
@atom:*~p*~bc2=~a*~d*~i* @atom:*~p*~bs1=~a*~d*~i* 0.0258 -0.0258 # (ver=1.0, ref=5)
@atom:*~p*~bc2=~a*~d*~i* @atom:*~p*~bo1=~a*~d*~i* 0.4000 -0.4000 # (ver=1.0, ref=5)
@atom:*~p*~bc1o~a*~d*~i* @atom:*~p*~bo1c~a*~d*~i* -0.0203 0.0203 # (ver=1.0, ref=5)
@atom:*~p*~bo2~a*~d*~i* @atom:*~p*~bp4=~a*~d*~i* -0.1400 0.1400 # (ver=1.0, ref=4)
@atom:*~p*~bn3~a*~d*~i* @atom:*~p*~bp4=~a*~d*~i* -0.1200 0.1200 # (ver=1.0, ref=4)
@atom:*~p*~bn2=~a*~d*~i* @atom:*~p*~bp4=~a*~d*~i* -0.3500 0.3500 # (ver=1.0, ref=4)
@atom:*~p*~bn2=~a*~d*~i* @atom:*~p*~bo2~a*~d*~i* -0.0430 0.0430 # (ver=1.0, ref=4)
@atom:*~p*~bn2=~a*~d*~i* @atom:*~p*~bn3~a*~d*~i* 0.0250 -0.0250 # (ver=1.0, ref=4)
@atom:*~p*~bn2=~a*~d*~i* @atom:*~p*~bn2=~a*~d*~i* 0.0000 0.0000 # (ver=1.0, ref=4)
@atom:*~p*~bh1~a*~d*~i* @atom:*~p*~bp4=~a*~d*~i* -0.0500 0.0500 # (ver=1.0, ref=4)
@atom:*~p*~bh1~a*~d*~i* @atom:*~p*~bn2=~a*~d*~i* 0.3280 -0.3280 # (ver=1.0, ref=4)
@atom:*~p*~bf1p~a*~d*~i* @atom:*~p*~bp4=~a*~d*~i* -0.1800 0.1800 # (ver=1.0, ref=4)
@atom:*~p*~bcl1p~a*~d*~i* @atom:*~p*~bp4=~a*~d*~i* -0.1200 0.1200 # (ver=1.0, ref=4)
@atom:*~p*~bc4~a*~d*~i* @atom:*~p*~bp4=~a*~d*~i* -0.0500 0.0500 # (ver=1.0, ref=4)
@atom:*~p*~bc4~a*~d*~i* @atom:*~p*~bn2=~a*~d*~i* 0.3450 -0.3450 # (ver=1.0, ref=4)
@atom:*~p*~bc3a~a*~d*~i* @atom:*~p*~bp4=~a*~d*~i* -0.0600 0.0600 # (ver=1.0, ref=4)
@atom:*~p*~bc3a~a*~d*~i* @atom:*~p*~bn2=~a*~d*~i* 0.1990 -0.1990 # (ver=1.0, ref=4)
@atom:*~p*~bh1~a*~d*~i* @atom:*~p*~bo2~a*~d*~i* 0.4200 -0.4200 # (ver=1.0, ref=3)
@atom:*~p*~bc4~a*~d*~i* @atom:*~p*~bo2h~a*~d*~i* 0.1600 -0.1600 # (ver=1.0, ref=3)
@atom:*~p*~bc4~a*~d*~i* @atom:*~p*~bo2e~a*~d*~i* 0.1600 -0.1600 # (ver=1.0, ref=3)
@atom:*~p*~bc3a~a*~d*~i* @atom:*~p*~bo2h~a*~d*~i* 0.0420 -0.0420 # (ver=1.0, ref=3)
@atom:*~p*~bc3a~a*~d*~i* @atom:*~p*~bo2e~a*~d*~i* 0.0420 -0.0420 # (ver=1.0, ref=3)
@atom:*~p*~bo2z~a*~d*~i* @atom:*~p*~bsi4~a*~d*~i* -0.2225 0.2225 # (ver=1.0, ref=2)
@atom:*~p*~bc4~a*~d*~i* @atom:*~p*~bh1~a*~d*~i* -0.0530 0.0530 # (ver=1.0, ref=1)
@atom:*~p*~bc4~a*~d*~i* @atom:*~p*~bc4~a*~d*~i* 0.0000 0.0000 # (ver=1.0, ref=1)
@atom:*~p*~bc3a~a*~d*~i* @atom:*~p*~bh1~a*~d*~i* -0.1268 0.1268 # (ver=1.0, ref=1)
@atom:*~p*~bc3a~a*~d*~i* @atom:*~p*~bc4~a*~d*~i* 0.0000 0.0000 # (ver=1.0, ref=1)
@atom:*~p*~bc3a~a*~d*~i* @atom:*~p*~bc3a~a*~d*~i* 0.0000 0.0000 # (ver=1.0, ref=1)
@atom:*~p*~bh1~a*~d*~i* @atom:*~p*~bo2h~a*~d*~i* 0.4100 -0.4100 # (ver=1.1, ref=8)
} #(end of Charge by Bond (bond equivalences))
# --------------- Bond Interactions: ---------------------
# -- Rules for generating (2-body) "bond" interactions: --
# BondType AtomType1 AtomType2
write_once("Data Bonds By Type") {
@bond:c4~n3m @atom:*~bc4~a*~d*~i* @atom:*~bn3m~a*~d*~i*
@bond:si4~si4 @atom:*~bsi4~a*~d*~i* @atom:*~bsi4~a*~d*~i*
@bond:h1~si4 @atom:*~bh1~a*~d*~i* @atom:*~bsi4~a*~d*~i*
@bond:c4~si4 @atom:*~bc4~a*~d*~i* @atom:*~bsi4~a*~d*~i*
@bond:c3a~si4 @atom:*~bc3a~a*~d*~i* @atom:*~bsi4~a*~d*~i*
@bond:h1~n2z @atom:*~bh1~a*~d*~i* @atom:*~bn2z~a*~d*~i*
@bond:c4~n2z @atom:*~bc4~a*~d*~i* @atom:*~bn2z~a*~d*~i*
@bond:n1t~n2t @atom:*~bn1t~a*~d*~i* @atom:*~bn2t~a*~d*~i*
@bond:n2t~n2z @atom:*~bn2t~a*~d*~i* @atom:*~bn2z~a*~d*~i*
@bond:n1t~n1t @atom:*~bn1t~a*~d*~i* @atom:*~bn1t~a*~d*~i*
@bond:c3a~n3m @atom:*~bc3a~a*~d*~i* @atom:*~bn3m~a*~d*~i*
@bond:c3prime~n3m @atom:*~bc3prime~a*~d*~i* @atom:*~bn3m~a*~d*~i*
@bond:c3a~c3prime @atom:*~bc3a~a*~d*~i* @atom:*~bc3prime~a*~d*~i*
@bond:c3prime~o1= @atom:*~bc3prime~a*~d*~i* @atom:*~bo1=~a*~d*~i*
@bond:c3prime~c4 @atom:*~bc3prime~a*~d*~i* @atom:*~bc4~a*~d*~i*
@bond:c3prime~o2e @atom:*~bc3prime~a*~d*~i* @atom:*~bo2e~a*~d*~i*
@bond:n3o~o2n @atom:*~bn3o~a*~d*~i* @atom:*~bo2n~a*~d*~i*
@bond:n3o~o1= @atom:*~bn3o~a*~d*~i* @atom:*~bo1=~a*~d*~i*
@bond:h1~n3o @atom:*~bh1~a*~d*~i* @atom:*~bn3o~a*~d*~i*
@bond:c4~o2n @atom:*~bc4~a*~d*~i* @atom:*~bo2n~a*~d*~i*
@bond:c4~n3o @atom:*~bc4~a*~d*~i* @atom:*~bn3o~a*~d*~i*
@bond:c3a~n3o @atom:*~bc3a~a*~d*~i* @atom:*~bn3o~a*~d*~i*
@bond:c2=~s1= @atom:*~bc2=~a*~d*~i* @atom:*~bs1=~a*~d*~i*
@bond:n2o~o1= @atom:*~bn2o~a*~d*~i* @atom:*~bo1=~a*~d*~i*
@bond:c2=~o1= @atom:*~bc2=~a*~d*~i* @atom:*~bo1=~a*~d*~i*
@bond:o1=~s2= @atom:*~bo1=~a*~d*~i* @atom:*~bs2=~a*~d*~i*
@bond:n1o~o1n @atom:*~bn1o~a*~d*~i* @atom:*~bo1n~a*~d*~i*
@bond:c1o~o1c @atom:*~bc1o~a*~d*~i* @atom:*~bo1c~a*~d*~i*
@bond:o1o~o1o @atom:*~bo1o~a*~d*~i* @atom:*~bo1o~a*~d*~i*
@bond:n1n~n1n @atom:*~bn1n~a*~d*~i* @atom:*~bn1n~a*~d*~i*
@bond:h1h~h1h @atom:*~bh1h~a*~d*~i* @atom:*~bh1h~a*~d*~i*
@bond:o2~p4= @atom:*~bo2~a*~d*~i* @atom:*~bp4=~a*~d*~i*
@bond:n3~p4= @atom:*~bn3~a*~d*~i* @atom:*~bp4=~a*~d*~i*
@bond:n2=~p4= @atom:*~bn2=~a*~d*~i* @atom:*~bp4=~a*~d*~i*
@bond:h1~p4= @atom:*~bh1~a*~d*~i* @atom:*~bp4=~a*~d*~i*
@bond:h1~n2= @atom:*~bh1~a*~d*~i* @atom:*~bn2=~a*~d*~i*
@bond:f1p~p4= @atom:*~bf1p~a*~d*~i* @atom:*~bp4=~a*~d*~i*
@bond:cl1p~p4= @atom:*~bcl1p~a*~d*~i* @atom:*~bp4=~a*~d*~i*
@bond:c4~p4= @atom:*~bc4~a*~d*~i* @atom:*~bp4=~a*~d*~i*
@bond:c4~n2= @atom:*~bc4~a*~d*~i* @atom:*~bn2=~a*~d*~i*
@bond:c3a~p4= @atom:*~bc3a~a*~d*~i* @atom:*~bp4=~a*~d*~i*
@bond:c3a~n2= @atom:*~bc3a~a*~d*~i* @atom:*~bn2=~a*~d*~i*
@bond:h1~o2h @atom:*~bh1~a*~d*~i* @atom:*~bo2h~a*~d*~i*
@bond:c4~o2h @atom:*~bc4~a*~d*~i* @atom:*~bo2h~a*~d*~i*
@bond:c4~o2e @atom:*~bc4~a*~d*~i* @atom:*~bo2e~a*~d*~i*
@bond:c3a~o2h @atom:*~bc3a~a*~d*~i* @atom:*~bo2h~a*~d*~i*
@bond:c3a~o2e @atom:*~bc3a~a*~d*~i* @atom:*~bo2e~a*~d*~i*
@bond:c3a~o2 @atom:*~bc3a~a*~d*~i* @atom:*~bo2~a*~d*~i*
@bond:o2z~si4 @atom:*~bo2z~a*~d*~i* @atom:*~bsi4~a*~d*~i*
@bond:c4~h1 @atom:*~bc4~a*~d*~i* @atom:*~bh1~a*~d*~i*
@bond:c4~c4 @atom:*~bc4~a*~d*~i* @atom:*~bc4~a*~d*~i*
@bond:c3a~h1 @atom:*~bc3a~a*~d*~i* @atom:*~bh1~a*~d*~i*
@bond:c3a~c4 @atom:*~bc3a~a*~d*~i* @atom:*~bc4~a*~d*~i*
@bond:c3a~c3a @atom:*~bc3a~a*~d*~i* @atom:*~bc3a~a*~d*~i*
} # end of "Data Bonds By Type" section
# ------------ Bond Parameters: ----------
# For an explanation of these parameters, visit:
# http://lammps.sandia.gov/doc/bond_class2.html
# Syntax:
# bond_coeff BondTypeName BondStyle parameters...
write_once("In Settings") {
bond_coeff @bond:c4~n3m 1.4000 350.0000 0.0000 0.0000 # (ver=1.0, ref=10)
bond_coeff @bond:si4~si4 2.3384 114.2164 -140.4212 80.7084 # (ver=1.0, ref=10)
bond_coeff @bond:h1~si4 1.4783 202.7798 -305.3603 280.2685 # (ver=1.0, ref=10)
bond_coeff @bond:c4~si4 1.8995 189.6536 -279.4210 307.5135 # (ver=1.0, ref=10)
bond_coeff @bond:c3a~si4 1.8634 233.2433 -276.8692 161.6659 # (ver=1.0, ref=10)
bond_coeff @bond:h1~n2z 1.0221 440.1623 -960.3246 1120.3787 # (ver=1.0, ref=9)
bond_coeff @bond:c4~n2z 1.4814 324.4578 -648.9156 757.0681 # (ver=1.0, ref=9)
bond_coeff @bond:n1t~n2t 1.1354 1198.7450 -2675.4900 3121.4049 # (ver=1.0, ref=9)
bond_coeff @bond:n2t~n2z 1.2343 720.3345 -1542.6689 1799.7804 # (ver=1.0, ref=9)
bond_coeff @bond:n1t~n1t 1.1354 1337.7450 -2675.4900 3121.4049 # (ver=1.0, ref=9)
bond_coeff @bond:c3a~n3m 1.3950 344.0452 -652.1208 1022.2242 # (ver=1.0, ref=7)
bond_coeff @bond:c3prime~n3m 1.3850 359.1591 -558.4730 1146.3810 # (ver=1.0, ref=7)
bond_coeff @bond:c3a~c3prime 1.4890 339.3574 -655.7236 670.2362 # (ver=1.0, ref=7)
bond_coeff @bond:c3prime~o1= 1.2160 823.7948 -1878.7939 2303.5310 # (ver=1.0, ref=7)
bond_coeff @bond:c3prime~c4 1.5140 312.3719 -465.8290 473.8300 # (ver=1.0, ref=7)
bond_coeff @bond:c3prime~o2e 1.3750 368.7309 -832.4784 1274.0231 # (ver=1.0, ref=7)
bond_coeff @bond:n3o~o2n 1.4020 300.0000 -1000.0000 2000.0000 # (ver=1.0, ref=6)
bond_coeff @bond:n3o~o1= 1.2100 765.0664 -2070.2830 2793.3218 # (ver=1.0, ref=6)
bond_coeff @bond:h1~n3o 1.0400 439.9346 -943.7307 1180.9318 # (ver=1.0, ref=6)
bond_coeff @bond:c4~o2n 1.4350 400.3954 -835.1951 1313.0142 # (ver=1.0, ref=6)
bond_coeff @bond:c4~n3o 1.4740 301.6051 -535.7028 555.0420 # (ver=1.0, ref=6)
bond_coeff @bond:c3a~n3o 1.4300 313.8329 -568.6087 600.9597 # (ver=1.0, ref=6)
bond_coeff @bond:c2=~s1= 1.5540 559.0065 -1348.6633 1248.8604 # (ver=1.0, ref=5)
bond_coeff @bond:n2o~o1= 1.1930 620.0000 -1808.6018 3077.5918 # (ver=1.0, ref=5)
bond_coeff @bond:c2=~o1= 1.1600 1161.3421 -2564.5706 3932.8735 # (ver=1.0, ref=5)
bond_coeff @bond:o1=~s2= 1.4308 730.8387 -1531.7910 1859.7753 # (ver=1.0, ref=5)
bond_coeff @bond:n1o~o1n 1.1506 1147.8362 -3167.7349 5099.5811 # (ver=1.0, ref=5)
bond_coeff @bond:c1o~o1c 1.1283 1368.7676 -3157.0007 4247.5298 # (ver=1.0, ref=5)
bond_coeff @bond:o1o~o1o 1.2074 846.7150 -2247.1760 3478.9900 # (ver=1.0, ref=5)
bond_coeff @bond:n1n~n1n 1.0977 1651.3730 -4069.3178 5984.9629 # (ver=1.0, ref=5)
bond_coeff @bond:h1h~h1h 0.7412 414.2185 -805.6549 914.1296 # (ver=1.0, ref=5)
bond_coeff @bond:o2~p4= 1.6000 333.0980 -726.6230 924.6200 # (ver=1.0, ref=4)
bond_coeff @bond:n3~p4= 1.6780 329.0000 -713.7950 902.9190 # (ver=1.0, ref=4)
bond_coeff @bond:n2=~p4= 1.5980 393.0060 -751.4050 767.4310 # (ver=1.0, ref=4)
bond_coeff @bond:h1~p4= 1.4300 285.2040 -575.6850 677.8460 # (ver=1.0, ref=4)
bond_coeff @bond:h1~n2= 1.0310 540.1120 -1500.2952 2431.0080 # (ver=1.0, ref=4)
bond_coeff @bond:f1p~p4= 1.5650 340.0000 -882.3840 1197.9190 # (ver=1.0, ref=4)
bond_coeff @bond:cl1p~p4= 2.0000 158.7770 -239.1290 210.0840 # (ver=1.0, ref=4)
bond_coeff @bond:c4~p4= 1.8000 218.1400 -329.5110 290.3490 # (ver=1.0, ref=4)
bond_coeff @bond:c4~n2= 1.4740 337.0600 -147.3700 213.6330 # (ver=1.0, ref=4)
bond_coeff @bond:c3a~p4= 1.7890 197.7020 -332.2510 325.7160 # (ver=1.0, ref=4)
bond_coeff @bond:c3a~n2= 1.4000 350.0000 0.0000 0.0000 # (ver=1.0, ref=4)
bond_coeff @bond:h1~o2h 0.9494 540.3633 -1311.8663 2132.4446 # (ver=1.0, ref=3)
bond_coeff @bond:c4~o2h 1.4200 400.3954 -835.1951 1313.0142 # (ver=1.0, ref=3)
bond_coeff @bond:c4~o2e 1.4200 400.3954 -835.1951 1313.0142 # (ver=1.0, ref=3)
bond_coeff @bond:c3a~o2h 1.3768 428.8798 -738.2351 1114.9655 # (ver=1.0, ref=3)
bond_coeff @bond:c3a~o2e 1.3768 428.8798 -738.2351 1114.9655 # (ver=1.0, ref=3)
bond_coeff @bond:c3a~o2 1.3768 428.8798 -738.2350 1114.9655 # (ver=1.0, ref=3)
bond_coeff @bond:o2z~si4 1.6400 350.1232 -517.3424 673.7067 # (ver=1.0, ref=2)
bond_coeff @bond:c4~h1 1.1010 345.0000 -691.8900 844.6000 # (ver=1.0, ref=1)
bond_coeff @bond:c4~c4 1.5300 299.6700 -501.7700 679.8100 # (ver=1.0, ref=1)
bond_coeff @bond:c3a~h1 1.0982 372.8251 -803.4526 894.3173 # (ver=1.0, ref=1)
bond_coeff @bond:c3a~c4 1.5010 321.9021 -521.8208 572.1628 # (ver=1.0, ref=1)
bond_coeff @bond:c3a~c3a 1.4170 470.8361 -627.6179 1327.6345 # (ver=1.0, ref=1)
} # end of bond_coeff commands
# --------------- Angle Interactions: ---------------------
# -- Rules for generating (3-body) "angle" interactions: --
# AngleType AtomType1 AtomType2 AtomType3 [BondType1 BondType2]
write_once("Data Angles By Type") {
@angle:c3a~o2~c3a~c3a~o2h~c3a @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bo2h~ao2~d*~i* @atom:*~p*~bc3a~ac3a~d*~i*
@angle:c3a~o2~c3a~c3a~o2e~c3a @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bo2e~ao2~d*~i* @atom:*~p*~bc3a~ac3a~d*~i*
@angle:c3a~o2~c3a~c3a~o2~c3a @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bo2~ao2~d*~i* @atom:*~p*~bc3a~ac3a~d*~i*
@angle:c3a~c4~o2~c3a~c4~o2h @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bo2h~ao2~d*~i*
@angle:c3a~c4~o2~c3a~c4~o2e @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bo2e~ao2~d*~i*
@angle:c3a~o2~c3prime~c3a~o2e~c3prime @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bo2e~ao2~d*~i* @atom:*~p*~bc3prime~ac3prime~d*~i*
@angle:o2~c4~o2~o2h~c4~o2h @atom:*~p*~bo2h~ao2~d*~i* @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bo2h~ao2~d*~i*
@angle:o2~c4~o2~o2h~c4~o2e @atom:*~p*~bo2h~ao2~d*~i* @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bo2e~ao2~d*~i*
@angle:o2~c4~o2~o2e~c4~o2h @atom:*~p*~bo2e~ao2~d*~i* @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bo2h~ao2~d*~i*
@angle:o2~c4~o2~o2e~c4~o2e @atom:*~p*~bo2e~ao2~d*~i* @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bo2e~ao2~d*~i*
@angle:h1~c3a~o2~h1~c3a~o2h @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bo2h~ao2~d*~i*
@angle:h1~c3a~o2~h1~c3a~o2e @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bo2e~ao2~d*~i*
@angle:h1~c3a~o2~h1~c3a~o2 @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bo2~ao2~d*~i*
@angle:n3~p4=~o2~X~X~X @atom:*~p*~b*~an3~d*~i* @atom:*~p*~b*~ap4=~d*~i* @atom:*~p*~b*~ao2~d*~i*
@angle:n3~p4=~n3~X~X~X @atom:*~p*~b*~an3~d*~i* @atom:*~p*~b*~ap4=~d*~i* @atom:*~p*~b*~an3~d*~i*
@angle:n2=~p4=~n3~X~X~X @atom:*~p*~b*~an2=~d*~i* @atom:*~p*~b*~ap4=~d*~i* @atom:*~p*~b*~an3~d*~i*
@angle:h1~p4=~n3~X~X~X @atom:*~p*~b*~ah1~d*~i* @atom:*~p*~b*~ap4=~d*~i* @atom:*~p*~b*~an3~d*~i*
@angle:c3a~p4=~n3~X~X~X @atom:*~p*~b*~ac3a~d*~i* @atom:*~p*~b*~ap4=~d*~i* @atom:*~p*~b*~an3~d*~i*
@angle:h1~o2~p4=~X~X~X @atom:*~p*~b*~ah1~d*~i* @atom:*~p*~b*~ao2~d*~i* @atom:*~p*~b*~ap4=~d*~i*
@angle:c4~o2~p4=~X~X~X @atom:*~p*~b*~ac4~d*~i* @atom:*~p*~b*~ao2~d*~i* @atom:*~p*~b*~ap4=~d*~i*
@angle:h1~n3~p4=~X~X~X @atom:*~p*~b*~ah1~d*~i* @atom:*~p*~b*~an3~d*~i* @atom:*~p*~b*~ap4=~d*~i*
@angle:c4~n3~p4=~X~X~X @atom:*~p*~b*~ac4~d*~i* @atom:*~p*~b*~an3~d*~i* @atom:*~p*~b*~ap4=~d*~i*
@angle:h1~o2z~si4~X~X~X @atom:*~p*~b*~ah1~d*~i* @atom:*~p*~b*~ao2z~d*~i* @atom:*~p*~b*~asi4~d*~i*
@angle:si4~si4~si4~si4~si4~si4 @atom:*~p*~bsi4~asi4~d*~i* @atom:*~p*~bsi4~asi4~d*~i* @atom:*~p*~bsi4~asi4~d*~i*
@angle:h1~si4~si4~h1~si4~si4 @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bsi4~asi4~d*~i* @atom:*~p*~bsi4~asi4~d*~i*
@angle:c4~si4~si4~c4~si4~si4 @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bsi4~asi4~d*~i* @atom:*~p*~bsi4~asi4~d*~i*
@angle:h1~si4~h1~h1~si4~h1 @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bsi4~asi4~d*~i* @atom:*~p*~bh1~ah1~d*~i*
@angle:c4~si4~h1~c4~si4~h1 @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bsi4~asi4~d*~i* @atom:*~p*~bh1~ah1~d*~i*
@angle:c4~si4~c4~c4~si4~c4 @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bsi4~asi4~d*~i* @atom:*~p*~bc4~ac4~d*~i*
@angle:c3a~si4~h1~c3a~si4~h1 @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bsi4~asi4~d*~i* @atom:*~p*~bh1~ah1~d*~i*
@angle:h1~c4~si4~h1~c4~si4 @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bsi4~asi4~d*~i*
@angle:c4~c4~si4~c4~c4~si4 @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bsi4~asi4~d*~i*
@angle:c3a~c3a~si4~c3a~c3a~si4 @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bsi4~asi4~d*~i*
@angle:c4~c4~n2z~c4~c4~n2z @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bn2z~an2z~d*~i*
@angle:h1~c4~n2z~h1~c4~n2z @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bn2z~an2z~d*~i*
@angle:c4~n2z~n2t~c4~n2z~n2t @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bn2z~an2z~d*~i* @atom:*~p*~bn2t~an2t~d*~i*
@angle:h1~n2z~n2t~h1~n2z~n2t @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bn2z~an2z~d*~i* @atom:*~p*~bn2t~an2t~d*~i*
@angle:n1t~n2t~n2z~n1t~n2t~n2z @atom:*~p*~bn1t~an1t~d*~i* @atom:*~p*~bn2t~an2t~d*~i* @atom:*~p*~bn2z~an2z~d*~i*
@angle:n3m~c3prime~o1=~n3m~c3prime~o1= @atom:*~p*~bn3m~an3m~d*~i* @atom:*~p*~bc3prime~ac3prime~d*~i* @atom:*~p*~bo1=~ao1=~d*~i*
@angle:c4~c3prime~o2~c4~c3prime~o2e @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bc3prime~ac3prime~d*~i* @atom:*~p*~bo2e~ao2~d*~i*
@angle:c4~c3prime~o1=~c4~c3prime~o1= @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bc3prime~ac3prime~d*~i* @atom:*~p*~bo1=~ao1=~d*~i*
@angle:o1=~c3prime~o2~o1=~c3prime~o2e @atom:*~p*~bo1=~ao1=~d*~i* @atom:*~p*~bc3prime~ac3prime~d*~i* @atom:*~p*~bo2e~ao2~d*~i*
@angle:c3a~n3m~c3prime~c3a~n3m~c3prime @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bn3m~an3m~d*~i* @atom:*~p*~bc3prime~ac3prime~d*~i*
@angle:c3a~c3a~n3m~c3a~c3a~n3m @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bn3m~an3m~d*~i*
@angle:c3a~c3prime~o1=~c3a~c3prime~o1= @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bc3prime~ac3prime~d*~i* @atom:*~p*~bo1=~ao1=~d*~i*
@angle:c3a~c3prime~n3m~c3a~c3prime~n3m @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bc3prime~ac3prime~d*~i* @atom:*~p*~bn3m~an3m~d*~i*
@angle:c3a~c3a~c3prime~c3a~c3a~c3prime @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bc3prime~ac3prime~d*~i*
@angle:c3prime~n3m~c3prime~c3prime~n3m~c3prime @atom:*~p*~bc3prime~ac3prime~d*~i* @atom:*~p*~bn3m~an3m~d*~i* @atom:*~p*~bc3prime~ac3prime~d*~i*
@angle:c3prime~c4~h1~c3prime~c4~h1 @atom:*~p*~bc3prime~ac3prime~d*~i* @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bh1~ah1~d*~i*
@angle:c3prime~o2~c4~c3prime~o2e~c4 @atom:*~p*~bc3prime~ac3prime~d*~i* @atom:*~p*~bo2e~ao2~d*~i* @atom:*~p*~bc4~ac4~d*~i*
@angle:o1=~n3o~o2n~o1=~n3o~o2n @atom:*~p*~bo1=~ao1=~d*~i* @atom:*~p*~bn3o~an3o~d*~i* @atom:*~p*~bo2n~ao2n~d*~i*
@angle:c4~c4~o2n~c4~c4~o2n @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bo2n~ao2n~d*~i*
@angle:c4~o2n~n3o~c4~o2n~n3o @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bo2n~ao2n~d*~i* @atom:*~p*~bn3o~an3o~d*~i*
@angle:o1=~n3o~o1=~o1=~n3o~o1= @atom:*~p*~bo1=~ao1=~d*~i* @atom:*~p*~bn3o~an3o~d*~i* @atom:*~p*~bo1=~ao1=~d*~i*
@angle:h1~n3o~o1=~h1~n3o~o1= @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bn3o~an3o~d*~i* @atom:*~p*~bo1=~ao1=~d*~i*
@angle:c4~n3o~o1=~c4~n3o~o1= @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bn3o~an3o~d*~i* @atom:*~p*~bo1=~ao1=~d*~i*
@angle:c3a~n3o~o1=~c3a~n3o~o1= @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bn3o~an3o~d*~i* @atom:*~p*~bo1=~ao1=~d*~i*
@angle:h1~c4~o2n~h1~c4~o2n @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bo2n~ao2n~d*~i*
@angle:h1~c4~n3o~h1~c4~n3o @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bn3o~an3o~d*~i*
@angle:c3a~c3a~n3o~c3a~c3a~n3o @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bn3o~an3o~d*~i*
@angle:o1=~s2=~o1=~o1=~s2=~o1= @atom:*~p*~bo1=~ao1=~d*~i* @atom:*~p*~bs2=~as2=~d*~i* @atom:*~p*~bo1=~ao1=~d*~i*
@angle:o1=~n2o~o1=~o1=~n2o~o1= @atom:*~p*~bo1=~ao1=~d*~i* @atom:*~p*~bn2o~an2o~d*~i* @atom:*~p*~bo1=~ao1=~d*~i*
@angle:s1=~c2=~s1=~s1=~c2=~s1= @atom:*~p*~bs1=~as1=~d*~i* @atom:*~p*~bc2=~ac2=~d*~i* @atom:*~p*~bs1=~as1=~d*~i*
@angle:o1=~c2=~o1=~o1=~c2=~o1= @atom:*~p*~bo1=~ao1=~d*~i* @atom:*~p*~bc2=~ac2=~d*~i* @atom:*~p*~bo1=~ao1=~d*~i*
@angle:o2~p4=~o2~o2~p4=~o2 @atom:*~p*~bo2~ao2~d*~i* @atom:*~p*~bp4=~ap4=~d*~i* @atom:*~p*~bo2~ao2~d*~i*
@angle:n2=~p4=~o2~n2=~p4=~o2 @atom:*~p*~bn2=~an2=~d*~i* @atom:*~p*~bp4=~ap4=~d*~i* @atom:*~p*~bo2~ao2~d*~i*
@angle:n2=~p4=~n2=~n2=~p4=~n2= @atom:*~p*~bn2=~an2=~d*~i* @atom:*~p*~bp4=~ap4=~d*~i* @atom:*~p*~bn2=~an2=~d*~i*
@angle:h1~p4=~o2~h1~p4=~o2 @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bp4=~ap4=~d*~i* @atom:*~p*~bo2~ao2~d*~i*
@angle:h1~p4=~n2=~h1~p4=~n2= @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bp4=~ap4=~d*~i* @atom:*~p*~bn2=~an2=~d*~i*
@angle:h1~p4=~h1~h1~p4=~h1 @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bp4=~ap4=~d*~i* @atom:*~p*~bh1~ah1~d*~i*
@angle:c4~p4=~n2=~c4~p4=~n2= @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bp4=~ap4=~d*~i* @atom:*~p*~bn2=~an2=~d*~i*
@angle:c4~p4=~h1~c4~p4=~h1 @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bp4=~ap4=~d*~i* @atom:*~p*~bh1~ah1~d*~i*
@angle:c4~p4=~c4~c4~p4=~c4 @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bp4=~ap4=~d*~i* @atom:*~p*~bc4~ac4~d*~i*
@angle:c3a~p4=~o2~c3a~p4=~o2 @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bp4=~ap4=~d*~i* @atom:*~p*~bo2~ao2~d*~i*
@angle:c3a~p4=~n2=~c3a~p4=~n2= @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bp4=~ap4=~d*~i* @atom:*~p*~bn2=~an2=~d*~i*
@angle:c3a~p4=~h1~c3a~p4=~h1 @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bp4=~ap4=~d*~i* @atom:*~p*~bh1~ah1~d*~i*
@angle:c3a~p4=~c3a~c3a~p4=~c3a @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bp4=~ap4=~d*~i* @atom:*~p*~bc3a~ac3a~d*~i*
@angle:p4=~n2=~p4=~p4=~n2=~p4= @atom:*~p*~bp4=~ap4=~d*~i* @atom:*~p*~bn2=~an2=~d*~i* @atom:*~p*~bp4=~ap4=~d*~i*
@angle:h1~n2=~p4=~h1~n2=~p4= @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bn2=~an2=~d*~i* @atom:*~p*~bp4=~ap4=~d*~i*
@angle:h1~n2=~h1~h1~n2=~h1 @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bn2=~an2=~d*~i* @atom:*~p*~bh1~ah1~d*~i*
@angle:c4~n2=~h1~c4~n2=~h1 @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bn2=~an2=~d*~i* @atom:*~p*~bh1~ah1~d*~i*
@angle:h1~c4~p4=~h1~c4~p4= @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bp4=~ap4=~d*~i*
@angle:h1~c4~n2=~h1~c4~n2= @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bn2=~an2=~d*~i*
@angle:c4~c4~n2=~c4~c4~n2= @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bn2=~an2=~d*~i*
@angle:c3a~c3a~p4=~c3a~c3a~p4= @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bp4=~ap4=~d*~i*
@angle:c3a~c3a~n2=~c3a~c3a~n2= @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bn2=~an2=~d*~i*
@angle:c4~o2~h1~c4~o2h~h1 @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bo2h~ao2~d*~i* @atom:*~p*~bh1~ah1~d*~i*
@angle:c4~o2~c4~c4~o2h~c4 @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bo2h~ao2~d*~i* @atom:*~p*~bc4~ac4~d*~i*
@angle:c4~o2~c4~c4~o2e~c4 @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bo2e~ao2~d*~i* @atom:*~p*~bc4~ac4~d*~i*
@angle:c3a~o2~h1~c3a~o2h~h1 @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bo2h~ao2~d*~i* @atom:*~p*~bh1~ah1~d*~i*
@angle:c3a~o2~c4~c3a~o2h~c4 @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bo2h~ao2~d*~i* @atom:*~p*~bc4~ac4~d*~i*
@angle:c3a~o2~c4~c3a~o2e~c4 @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bo2e~ao2~d*~i* @atom:*~p*~bc4~ac4~d*~i*
@angle:h1~c4~o2~h1~c4~o2h @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bo2h~ao2~d*~i*
@angle:h1~c4~o2~h1~c4~o2e @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bo2e~ao2~d*~i*
@angle:c4~c4~o2~c4~c4~o2h @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bo2h~ao2~d*~i*
@angle:c4~c4~o2~c4~c4~o2e @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bo2e~ao2~d*~i*
@angle:c3a~c3a~o2~c3a~c3a~o2h @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bo2h~ao2~d*~i*
@angle:c3a~c3a~o2~c3a~c3a~o2e @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bo2e~ao2~d*~i*
@angle:c3a~c3a~o2~c3a~c3a~o2 @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bo2~ao2~d*~i*
@angle:o2z~si4~o2z~o2z~si4~o2z @atom:*~p*~bo2z~ao2z~d*~i* @atom:*~p*~bsi4~asi4~d*~i* @atom:*~p*~bo2z~ao2z~d*~i*
@angle:h1~si4~o2z~h1~si4~o2z @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bsi4~asi4~d*~i* @atom:*~p*~bo2z~ao2z~d*~i*
@angle:c4~si4~o2z~c4~si4~o2z @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bsi4~asi4~d*~i* @atom:*~p*~bo2z~ao2z~d*~i*
@angle:c3a~si4~o2z~c3a~si4~o2z @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bsi4~asi4~d*~i* @atom:*~p*~bo2z~ao2z~d*~i*
@angle:si4~o2z~si4~si4~o2z~si4 @atom:*~p*~bsi4~asi4~d*~i* @atom:*~p*~bo2z~ao2z~d*~i* @atom:*~p*~bsi4~asi4~d*~i*
@angle:h1~c4~h1~h1~c4~h1 @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bh1~ah1~d*~i*
@angle:c4~c4~h1~c4~c4~h1 @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bh1~ah1~d*~i*
@angle:c4~c4~c4~c4~c4~c4 @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bc4~ac4~d*~i*
@angle:c3a~c4~h1~c3a~c4~h1 @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bh1~ah1~d*~i*
@angle:c3a~c4~c4~c3a~c4~c4 @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bc4~ac4~d*~i*
@angle:c3a~c4~c3a~c3a~c4~c3a @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bc3a~ac3a~d*~i*
@angle:c3a~c3a~h1~c3a~c3a~h1 @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bh1~ah1~d*~i*
@angle:c3a~c3a~c4~c3a~c3a~c4 @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bc4~ac4~d*~i*
@angle:c3a~c3a~c3a~c3a~c3a~c3a @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bc3a~ac3a~d*~i*
} # end of "Data Angles By Type" section
# ------- Angle Force Field Parameters: ------- # For an explanation of these parameters, visit:
# http://lammps.sandia.gov/doc/angle_class2.html
# Syntax:
# angle_coeff AngleTypeName AngleStyle parameters...
write_once("In Settings") {
angle_coeff @angle:c3a~o2~c3a~c3a~o2h~c3a 0.0 0.0 0.0 0.0 # (ver=1.0, ref=7)
angle_coeff @angle:c3a~o2~c3a~c3a~o2h~c3a bb 0.0000 1.3768 1.3768 # (ver=1.0, ref=7)
angle_coeff @angle:c3a~o2~c3a~c3a~o2h~c3a ba 0.0 0.0 1.3768 1.3768 # (ver=1.0, ref=7)
angle_coeff @angle:c3a~o2~c3a~c3a~o2e~c3a 0.0 0.0 0.0 0.0 # (ver=1.0, ref=7)
angle_coeff @angle:c3a~o2~c3a~c3a~o2e~c3a bb 0.0000 1.3768 1.3768 # (ver=1.0, ref=7)
angle_coeff @angle:c3a~o2~c3a~c3a~o2e~c3a ba 0.0 0.0 1.3768 1.3768 # (ver=1.0, ref=7)
angle_coeff @angle:c3a~o2~c3a~c3a~o2~c3a 0.0 0.0 0.0 0.0 # (ver=1.0, ref=7)
angle_coeff @angle:c3a~o2~c3a~c3a~o2~c3a bb 0.0000 1.3768 1.3768 # (ver=1.0, ref=7)
angle_coeff @angle:c3a~o2~c3a~c3a~o2~c3a ba 0.0 0.0 1.3768 1.3768 # (ver=1.0, ref=7)
angle_coeff @angle:c3a~c4~o2~c3a~c4~o2h 0.0 0.0 0.0 0.0 # (ver=1.0, ref=7)
angle_coeff @angle:c3a~c4~o2~c3a~c4~o2h bb 0.0000 1.5010 1.4200 # (ver=1.0, ref=7)
angle_coeff @angle:c3a~c4~o2~c3a~c4~o2h ba 0.0 0.0 1.5010 1.4200 # (ver=1.0, ref=7)
angle_coeff @angle:c3a~c4~o2~c3a~c4~o2e 0.0 0.0 0.0 0.0 # (ver=1.0, ref=7)
angle_coeff @angle:c3a~c4~o2~c3a~c4~o2e bb 0.0000 1.5010 1.4200 # (ver=1.0, ref=7)
angle_coeff @angle:c3a~c4~o2~c3a~c4~o2e ba 0.0 0.0 1.5010 1.4200 # (ver=1.0, ref=7)
angle_coeff @angle:c3a~o2~c3prime~c3a~o2e~c3prime 0.0 0.0 0.0 0.0 # (ver=1.0, ref=7)
angle_coeff @angle:c3a~o2~c3prime~c3a~o2e~c3prime bb 69.5999 1.3768 1.3750 # (ver=1.0, ref=7)
angle_coeff @angle:c3a~o2~c3prime~c3a~o2e~c3prime ba 0.0 0.0 1.3768 1.3750 # (ver=1.0, ref=7)
angle_coeff @angle:o2~c4~o2~o2h~c4~o2h 0.0 0.0 0.0 0.0 # (ver=1.0, ref=3)
angle_coeff @angle:o2~c4~o2~o2h~c4~o2h bb 8.2983 1.4200 1.4200 # (ver=1.0, ref=3)
angle_coeff @angle:o2~c4~o2~o2h~c4~o2h ba 0.0 0.0 1.4200 1.4200 # (ver=1.0, ref=3)
angle_coeff @angle:o2~c4~o2~o2h~c4~o2e 0.0 0.0 0.0 0.0 # (ver=1.0, ref=3)
angle_coeff @angle:o2~c4~o2~o2h~c4~o2e bb 8.2983 1.4200 1.4200 # (ver=1.0, ref=3)
angle_coeff @angle:o2~c4~o2~o2h~c4~o2e ba 0.0 0.0 1.4200 1.4200 # (ver=1.0, ref=3)
angle_coeff @angle:o2~c4~o2~o2e~c4~o2h 0.0 0.0 0.0 0.0 # (ver=1.0, ref=3)
angle_coeff @angle:o2~c4~o2~o2e~c4~o2h bb 8.2983 1.4200 1.4200 # (ver=1.0, ref=3)
angle_coeff @angle:o2~c4~o2~o2e~c4~o2h ba 0.0 0.0 1.4200 1.4200 # (ver=1.0, ref=3)
angle_coeff @angle:o2~c4~o2~o2e~c4~o2e 0.0 0.0 0.0 0.0 # (ver=1.0, ref=3)
angle_coeff @angle:o2~c4~o2~o2e~c4~o2e bb 8.2983 1.4200 1.4200 # (ver=1.0, ref=3)
angle_coeff @angle:o2~c4~o2~o2e~c4~o2e ba 0.0 0.0 1.4200 1.4200 # (ver=1.0, ref=3)
angle_coeff @angle:h1~c3a~o2~h1~c3a~o2h 0.0 0.0 0.0 0.0 # (ver=1.0, ref=3)
angle_coeff @angle:h1~c3a~o2~h1~c3a~o2h bb 4.5800 1.0982 1.3768 # (ver=1.0, ref=3)
angle_coeff @angle:h1~c3a~o2~h1~c3a~o2h ba 0.0 0.0 1.0982 1.3768 # (ver=1.0, ref=3)
angle_coeff @angle:h1~c3a~o2~h1~c3a~o2e 0.0 0.0 0.0 0.0 # (ver=1.0, ref=3)
angle_coeff @angle:h1~c3a~o2~h1~c3a~o2e bb 4.5800 1.0982 1.3768 # (ver=1.0, ref=3)
angle_coeff @angle:h1~c3a~o2~h1~c3a~o2e ba 0.0 0.0 1.0982 1.3768 # (ver=1.0, ref=3)
angle_coeff @angle:h1~c3a~o2~h1~c3a~o2 0.0 0.0 0.0 0.0 # (ver=1.0, ref=3)
angle_coeff @angle:h1~c3a~o2~h1~c3a~o2 bb 4.5800 1.0982 1.3768 # (ver=1.0, ref=3)
angle_coeff @angle:h1~c3a~o2~h1~c3a~o2 ba 0.0 0.0 1.0982 1.3768 # (ver=1.0, ref=3)
angle_coeff @angle:n3~p4=~o2~X~X~X 108.3000 86.7690 -5.1750 -17.6710 # (ver=1.0, ref=4)
angle_coeff @angle:n3~p4=~o2~X~X~X bb 0.0 1.0 1.0 # (ver=1.0, ref=4)
angle_coeff @angle:n3~p4=~o2~X~X~X ba 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4)
angle_coeff @angle:n3~p4=~n3~X~X~X 107.1000 85.7690 -5.7790 -17.4890 # (ver=1.0, ref=4)
angle_coeff @angle:n3~p4=~n3~X~X~X bb 0.0 1.0 1.0 # (ver=1.0, ref=4)
angle_coeff @angle:n3~p4=~n3~X~X~X ba 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4)
angle_coeff @angle:n2=~p4=~n3~X~X~X 123.2150 89.9230 -32.6120 -21.0960 # (ver=1.0, ref=4)
angle_coeff @angle:n2=~p4=~n3~X~X~X bb 0.0 1.0 1.0 # (ver=1.0, ref=4)
angle_coeff @angle:n2=~p4=~n3~X~X~X ba 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4)
angle_coeff @angle:h1~p4=~n3~X~X~X 103.9780 68.2570 -9.2210 -14.1740 # (ver=1.0, ref=4)
angle_coeff @angle:h1~p4=~n3~X~X~X bb 0.0 1.0 1.0 # (ver=1.0, ref=4)
angle_coeff @angle:h1~p4=~n3~X~X~X ba 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4)
angle_coeff @angle:c3a~p4=~n3~X~X~X 108.1650 70.9770 -11.5480 -15.1090 # (ver=1.0, ref=4)
angle_coeff @angle:c3a~p4=~n3~X~X~X bb 0.0 1.0 1.0 # (ver=1.0, ref=4)
angle_coeff @angle:c3a~p4=~n3~X~X~X ba 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4)
angle_coeff @angle:h1~o2~p4=~X~X~X 117.0000 26.0310 -5.8280 -5.6200 # (ver=1.0, ref=4)
angle_coeff @angle:h1~o2~p4=~X~X~X bb 0.0 1.0 1.0 # (ver=1.0, ref=4)
angle_coeff @angle:h1~o2~p4=~X~X~X ba 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4)
angle_coeff @angle:c4~o2~p4=~X~X~X 118.2830 35.0010 -10.3600 -7.8700 # (ver=1.0, ref=4)
angle_coeff @angle:c4~o2~p4=~X~X~X bb 0.0 1.0 1.0 # (ver=1.0, ref=4)
angle_coeff @angle:c4~o2~p4=~X~X~X ba 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4)
angle_coeff @angle:h1~n3~p4=~X~X~X 120.0830 25.0010 -6.1170 -5.4570 # (ver=1.0, ref=4)
angle_coeff @angle:h1~n3~p4=~X~X~X bb 0.0 1.0 1.0 # (ver=1.0, ref=4)
angle_coeff @angle:h1~n3~p4=~X~X~X ba 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4)
angle_coeff @angle:c4~n3~p4=~X~X~X 120.0830 25.0010 -6.1170 -5.4570 # (ver=1.0, ref=4)
angle_coeff @angle:c4~n3~p4=~X~X~X bb 0.0 1.0 1.0 # (ver=1.0, ref=4)
angle_coeff @angle:c4~n3~p4=~X~X~X ba 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4)
angle_coeff @angle:h1~o2z~si4~X~X~X 122.8000 23.7764 -19.8152 9.6331 # (ver=1.0, ref=2)
angle_coeff @angle:h1~o2z~si4~X~X~X bb 0.0 1.0 1.0 # (ver=1.0, ref=2)
angle_coeff @angle:h1~o2z~si4~X~X~X ba 0.0 0.0 1.0 1.0 # (ver=1.0, ref=2)
angle_coeff @angle:si4~si4~si4~si4~si4~si4 114.2676 24.9501 -19.5949 0.0000 # (ver=1.0, ref=10)
angle_coeff @angle:si4~si4~si4~si4~si4~si4 bb 6.0704 2.3384 2.3384 # (ver=1.0, ref=10)
angle_coeff @angle:si4~si4~si4~si4~si4~si4 ba 8.9899 8.9899 2.3384 2.3384 # (ver=1.0, ref=10)
angle_coeff @angle:h1~si4~si4~h1~si4~si4 112.0893 22.5062 -11.5926 0.0000 # (ver=1.0, ref=10)
angle_coeff @angle:h1~si4~si4~h1~si4~si4 bb 3.5172 1.4783 2.3384 # (ver=1.0, ref=10)
angle_coeff @angle:h1~si4~si4~h1~si4~si4 ba 5.6630 2.0706 1.4783 2.3384 # (ver=1.0, ref=10)
angle_coeff @angle:c4~si4~si4~c4~si4~si4 113.0000 19.4692 -34.3471 0.0000 # (ver=1.0, ref=10)
angle_coeff @angle:c4~si4~si4~c4~si4~si4 bb 2.3030 1.8995 2.3384 # (ver=1.0, ref=10)
angle_coeff @angle:c4~si4~si4~c4~si4~si4 ba 16.9455 11.4377 1.8995 2.3384 # (ver=1.0, ref=10)
angle_coeff @angle:h1~si4~h1~h1~si4~h1 108.6051 32.5415 -8.3164 0.0000 # (ver=1.0, ref=10)
angle_coeff @angle:h1~si4~h1~h1~si4~h1 bb 4.6408 1.4783 1.4783 # (ver=1.0, ref=10)
angle_coeff @angle:h1~si4~h1~h1~si4~h1 ba 9.3467 9.3467 1.4783 1.4783 # (ver=1.0, ref=10)
angle_coeff @angle:c4~si4~h1~c4~si4~h1 112.0977 36.4832 -12.8094 0.0000 # (ver=1.0, ref=10)
angle_coeff @angle:c4~si4~h1~c4~si4~h1 bb 3.9340 1.8995 1.4783 # (ver=1.0, ref=10)
angle_coeff @angle:c4~si4~h1~c4~si4~h1 ba 13.3961 7.4104 1.8995 1.4783 # (ver=1.0, ref=10)
angle_coeff @angle:c4~si4~c4~c4~si4~c4 113.1855 36.2069 -20.3939 20.0172 # (ver=1.0, ref=10)
angle_coeff @angle:c4~si4~c4~c4~si4~c4 bb 3.7419 1.8995 1.8995 # (ver=1.0, ref=10)
angle_coeff @angle:c4~si4~c4~c4~si4~c4 ba 18.5805 18.5805 1.8995 1.8995 # (ver=1.0, ref=10)
angle_coeff @angle:c3a~si4~h1~c3a~si4~h1 109.5932 41.9497 -42.3639 48.1442 # (ver=1.0, ref=10)
angle_coeff @angle:c3a~si4~h1~c3a~si4~h1 bb 3.9264 1.8634 1.4783 # (ver=1.0, ref=10)
angle_coeff @angle:c3a~si4~h1~c3a~si4~h1 ba 22.5947 8.7811 1.8634 1.4783 # (ver=1.0, ref=10)
angle_coeff @angle:h1~c4~si4~h1~c4~si4 112.0355 28.7721 -13.9523 0.0000 # (ver=1.0, ref=10)
angle_coeff @angle:h1~c4~si4~h1~c4~si4 bb 1.6561 1.1010 1.8995 # (ver=1.0, ref=10)
angle_coeff @angle:h1~c4~si4~h1~c4~si4 ba 16.6908 18.2764 1.1010 1.8995 # (ver=1.0, ref=10)
angle_coeff @angle:c4~c4~si4~c4~c4~si4 112.6700 39.5160 -7.4430 0.0000 # (ver=1.0, ref=10)
angle_coeff @angle:c4~c4~si4~c4~c4~si4 bb 0.0 1.5300 1.8995 # (ver=1.0, ref=10)
angle_coeff @angle:c4~c4~si4~c4~c4~si4 ba 0.0 0.0 1.5300 1.8995 # (ver=1.0, ref=10)
angle_coeff @angle:c3a~c3a~si4~c3a~c3a~si4 120.0000 30.4689 -23.5439 0.0000 # (ver=1.0, ref=10)
angle_coeff @angle:c3a~c3a~si4~c3a~c3a~si4 bb 21.3938 1.4170 1.8634 # (ver=1.0, ref=10)
angle_coeff @angle:c3a~c3a~si4~c3a~c3a~si4 ba 14.5831 23.7679 1.4170 1.8634 # (ver=1.0, ref=10)
angle_coeff @angle:c4~c4~n2z~c4~c4~n2z 110.9900 77.9387 0.9499 0.0033 # (ver=1.0, ref=9)
angle_coeff @angle:c4~c4~n2z~c4~c4~n2z bb 36.9309 1.5300 1.4814 # (ver=1.0, ref=9)
angle_coeff @angle:c4~c4~n2z~c4~c4~n2z ba 34.8803 67.8888 1.5300 1.4814 # (ver=1.0, ref=9)
angle_coeff @angle:h1~c4~n2z~h1~c4~n2z 107.9744 52.7803 0.6615 0.0023 # (ver=1.0, ref=9)
angle_coeff @angle:h1~c4~n2z~h1~c4~n2z bb 18.4621 1.1010 1.4814 # (ver=1.0, ref=9)
angle_coeff @angle:h1~c4~n2z~h1~c4~n2z ba 3.3182 61.9652 1.1010 1.4814 # (ver=1.0, ref=9)
angle_coeff @angle:c4~n2z~n2t~c4~n2z~n2t 113.5017 82.6294 0.9845 0.0033 # (ver=1.0, ref=9)
angle_coeff @angle:c4~n2z~n2t~c4~n2z~n2t bb 84.2075 1.4814 1.2343 # (ver=1.0, ref=9)
angle_coeff @angle:c4~n2z~n2t~c4~n2z~n2t ba 88.2679 195.9722 1.4814 1.2343 # (ver=1.0, ref=9)
angle_coeff @angle:h1~n2z~n2t~h1~n2z~n2t 110.0345 55.7635 0.6618 0.0022 # (ver=1.0, ref=9)
angle_coeff @angle:h1~n2z~n2t~h1~n2z~n2t bb 14.9026 1.0221 1.2343 # (ver=1.0, ref=9)
angle_coeff @angle:h1~n2z~n2t~h1~n2z~n2t ba 37.4419 141.1218 1.0221 1.2343 # (ver=1.0, ref=9)
angle_coeff @angle:n1t~n2t~n2z~n1t~n2t~n2z 171.6211 47.7899 0.0000 0.0000 # (ver=1.0, ref=9)
angle_coeff @angle:n1t~n2t~n2z~n1t~n2t~n2z bb 204.9909 1.1354 1.2343 # (ver=1.0, ref=9)
angle_coeff @angle:n1t~n2t~n2z~n1t~n2t~n2z ba 1.2222 25.5611 1.1354 1.2343 # (ver=1.0, ref=9)
angle_coeff @angle:n3m~c3prime~o1=~n3m~c3prime~o1= 121.5420 92.5720 -34.4800 -11.1871 # (ver=1.0, ref=7)
angle_coeff @angle:n3m~c3prime~o1=~n3m~c3prime~o1= bb 138.4954 1.3850 1.2160 # (ver=1.0, ref=7)
angle_coeff @angle:n3m~c3prime~o1=~n3m~c3prime~o1= ba 62.7124 52.4045 1.3850 1.2160 # (ver=1.0, ref=7)
angle_coeff @angle:c4~c3prime~o2~c4~c3prime~o2e 100.3182 88.8631 -3.8323 -7.9802 # (ver=1.0, ref=7)
angle_coeff @angle:c4~c3prime~o2~c4~c3prime~o2e bb 19.1069 1.5140 1.3750 # (ver=1.0, ref=7)
angle_coeff @angle:c4~c3prime~o2~c4~c3prime~o2e ba 1.3435 4.6978 1.5140 1.3750 # (ver=1.0, ref=7)
angle_coeff @angle:c4~c3prime~o1=~c4~c3prime~o1= 119.3000 65.1016 -17.9766 0.0000 # (ver=1.0, ref=7)
angle_coeff @angle:c4~c3prime~o1=~c4~c3prime~o1= bb 77.5201 1.5140 1.2160 # (ver=1.0, ref=7)
angle_coeff @angle:c4~c3prime~o1=~c4~c3prime~o1= ba 31.8455 46.6613 1.5140 1.2160 # (ver=1.0, ref=7)
angle_coeff @angle:o1=~c3prime~o2~o1=~c3prime~o2e 118.9855 98.6813 -22.2485 10.3673 # (ver=1.0, ref=7)
angle_coeff @angle:o1=~c3prime~o2~o1=~c3prime~o2e bb 210.1813 1.2160 1.3750 # (ver=1.0, ref=7)
angle_coeff @angle:o1=~c3prime~o2~o1=~c3prime~o2e ba 79.4497 57.0987 1.2160 1.3750 # (ver=1.0, ref=7)
angle_coeff @angle:c3a~n3m~c3prime~c3a~n3m~c3prime 120.0700 47.1131 -32.5592 13.1257 # (ver=1.0, ref=7)
angle_coeff @angle:c3a~n3m~c3prime~c3a~n3m~c3prime bb 0.0000 1.3950 1.3850 # (ver=1.0, ref=7)
angle_coeff @angle:c3a~n3m~c3prime~c3a~n3m~c3prime ba 0.0 0.0 1.3950 1.3850 # (ver=1.0, ref=7)
angle_coeff @angle:c3a~c3a~n3m~c3a~c3a~n3m 120.7640 73.2738 -27.4033 13.3920 # (ver=1.0, ref=7)
angle_coeff @angle:c3a~c3a~n3m~c3a~c3a~n3m bb 37.8749 1.4170 1.3950 # (ver=1.0, ref=7)
angle_coeff @angle:c3a~c3a~n3m~c3a~c3a~n3m ba 35.8865 53.6977 1.4170 1.3950 # (ver=1.0, ref=7)
angle_coeff @angle:c3a~c3prime~o1=~c3a~c3prime~o1= 125.5320 72.3167 -16.0650 2.0818 # (ver=1.0, ref=7)
angle_coeff @angle:c3a~c3prime~o1=~c3a~c3prime~o1= bb 116.9445 1.4890 1.2160 # (ver=1.0, ref=7)
angle_coeff @angle:c3a~c3prime~o1=~c3a~c3prime~o1= ba 72.8758 76.1093 1.4890 1.2160 # (ver=1.0, ref=7)
angle_coeff @angle:c3a~c3prime~n3m~c3a~c3prime~n3m 108.4400 84.8377 -19.9640 2.7405 # (ver=1.0, ref=7)
angle_coeff @angle:c3a~c3prime~n3m~c3a~c3prime~n3m bb 0.0000 1.4890 1.3850 # (ver=1.0, ref=7)
angle_coeff @angle:c3a~c3prime~n3m~c3a~c3prime~n3m ba 0.0 0.0 1.4890 1.3850 # (ver=1.0, ref=7)
angle_coeff @angle:c3a~c3a~c3prime~c3a~c3a~c3prime 116.0640 71.2598 -15.8273 2.0506 # (ver=1.0, ref=7)
angle_coeff @angle:c3a~c3a~c3prime~c3a~c3a~c3prime bb 37.8749 1.4170 1.4890 # (ver=1.0, ref=7)
angle_coeff @angle:c3a~c3a~c3prime~c3a~c3a~c3prime ba 45.8865 23.6977 1.4170 1.4890 # (ver=1.0, ref=7)
angle_coeff @angle:c3prime~n3m~c3prime~c3prime~n3m~c3prime 121.9556 76.3105 -26.3166 -17.6944 # (ver=1.0, ref=7)
angle_coeff @angle:c3prime~n3m~c3prime~c3prime~n3m~c3prime bb 25.9530 1.3850 1.3850 # (ver=1.0, ref=7)
angle_coeff @angle:c3prime~n3m~c3prime~c3prime~n3m~c3prime ba 20.0533 20.0533 1.3850 1.3850 # (ver=1.0, ref=7)
angle_coeff @angle:c3prime~c4~h1~c3prime~c4~h1 107.8594 38.0833 -17.5074 0.0000 # (ver=1.0, ref=7)
angle_coeff @angle:c3prime~c4~h1~c3prime~c4~h1 bb 2.2522 1.5140 1.1010 # (ver=1.0, ref=7)
angle_coeff @angle:c3prime~c4~h1~c3prime~c4~h1 ba 15.5988 14.6287 1.5140 1.1010 # (ver=1.0, ref=7)
angle_coeff @angle:c3prime~o2~c4~c3prime~o2e~c4 109.0000 38.9739 -6.2595 -8.1710 # (ver=1.0, ref=7)
angle_coeff @angle:c3prime~o2~c4~c3prime~o2e~c4 bb 0.0 1.3750 1.4200 # (ver=1.0, ref=7)
angle_coeff @angle:c3prime~o2~c4~c3prime~o2e~c4 ba 21.5366 -16.6748 1.3750 1.4200 # (ver=1.0, ref=7)
angle_coeff @angle:o1=~n3o~o2n~o1=~n3o~o2n 112.8000 85.5228 -18.4582 -14.4215 # (ver=1.0, ref=6)
angle_coeff @angle:o1=~n3o~o2n~o1=~n3o~o2n bb 80.0000 1.2100 1.4020 # (ver=1.0, ref=6)
angle_coeff @angle:o1=~n3o~o2n~o1=~n3o~o2n ba 0.0 0.0 1.2100 1.4020 # (ver=1.0, ref=6)
angle_coeff @angle:c4~c4~o2n~c4~c4~o2n 105.0000 54.5381 -8.3642 -13.0838 # (ver=1.0, ref=6)
angle_coeff @angle:c4~c4~o2n~c4~c4~o2n bb 11.4318 1.5300 1.4350 # (ver=1.0, ref=6)
angle_coeff @angle:c4~c4~o2n~c4~c4~o2n ba 2.6868 20.4033 1.5300 1.4350 # (ver=1.0, ref=6)
angle_coeff @angle:c4~o2n~n3o~c4~o2n~n3o 108.5000 55.7454 -10.0067 -6.2729 # (ver=1.0, ref=6)
angle_coeff @angle:c4~o2n~n3o~c4~o2n~n3o bb 0.0 1.4350 1.4020 # (ver=1.0, ref=6)
angle_coeff @angle:c4~o2n~n3o~c4~o2n~n3o ba 0.0 0.0 1.4350 1.4020 # (ver=1.0, ref=6)
angle_coeff @angle:o1=~n3o~o1=~o1=~n3o~o1= 128.0000 95.1035 -47.4240 -27.9164 # (ver=1.0, ref=6)
angle_coeff @angle:o1=~n3o~o1=~o1=~n3o~o1= bb 265.7106 1.2100 1.2100 # (ver=1.0, ref=6)
angle_coeff @angle:o1=~n3o~o1=~o1=~n3o~o1= ba 95.6936 95.6936 1.2100 1.2100 # (ver=1.0, ref=6)
angle_coeff @angle:h1~n3o~o1=~h1~n3o~o1= 115.7000 53.8034 -14.1991 -11.8708 # (ver=1.0, ref=6)
angle_coeff @angle:h1~n3o~o1=~h1~n3o~o1= bb 14.8226 1.0400 1.2100 # (ver=1.0, ref=6)
angle_coeff @angle:h1~n3o~o1=~h1~n3o~o1= ba -8.6275 58.6036 1.0400 1.2100 # (ver=1.0, ref=6)
angle_coeff @angle:c4~n3o~o1=~c4~n3o~o1= 117.5000 64.5228 -18.4582 -14.4215 # (ver=1.0, ref=6)
angle_coeff @angle:c4~n3o~o1=~c4~n3o~o1= bb 48.1403 1.4740 1.2100 # (ver=1.0, ref=6)
angle_coeff @angle:c4~n3o~o1=~c4~n3o~o1= ba 27.2141 93.9927 1.4740 1.2100 # (ver=1.0, ref=6)
angle_coeff @angle:c3a~n3o~o1=~c3a~n3o~o1= 117.7000 63.9404 -18.4524 -14.3129 # (ver=1.0, ref=6)
angle_coeff @angle:c3a~n3o~o1=~c3a~n3o~o1= bb 93.7948 1.4300 1.2100 # (ver=1.0, ref=6)
angle_coeff @angle:c3a~n3o~o1=~c3a~n3o~o1= ba 40.3757 92.1955 1.4300 1.2100 # (ver=1.0, ref=6)
angle_coeff @angle:h1~c4~o2n~h1~c4~o2n 108.7280 58.5446 -10.8088 -12.4006 # (ver=1.0, ref=6)
angle_coeff @angle:h1~c4~o2n~h1~c4~o2n bb 23.1979 1.1010 1.4350 # (ver=1.0, ref=6)
angle_coeff @angle:h1~c4~o2n~h1~c4~o2n ba 4.6189 55.3270 1.1010 1.4350 # (ver=1.0, ref=6)
angle_coeff @angle:h1~c4~n3o~h1~c4~n3o 107.0000 54.9318 -9.1333 -11.5434 # (ver=1.0, ref=6)
angle_coeff @angle:h1~c4~n3o~h1~c4~n3o bb 3.3770 1.1010 1.4740 # (ver=1.0, ref=6)
angle_coeff @angle:h1~c4~n3o~h1~c4~n3o ba 12.2491 30.5314 1.1010 1.4740 # (ver=1.0, ref=6)
angle_coeff @angle:c3a~c3a~n3o~c3a~c3a~n3o 118.8000 29.2436 -8.8495 -6.6020 # (ver=1.0, ref=6)
angle_coeff @angle:c3a~c3a~n3o~c3a~c3a~n3o bb 21.0495 1.4170 1.4300 # (ver=1.0, ref=6)
angle_coeff @angle:c3a~c3a~n3o~c3a~c3a~n3o ba 30.5211 59.8025 1.4170 1.4300 # (ver=1.0, ref=6)
angle_coeff @angle:o1=~s2=~o1=~o1=~s2=~o1= 119.3000 115.2627 -35.6278 -26.1261 # (ver=1.0, ref=5)
angle_coeff @angle:o1=~s2=~o1=~o1=~s2=~o1= bb 20.0000 1.4308 1.4308 # (ver=1.0, ref=5)
angle_coeff @angle:o1=~s2=~o1=~o1=~s2=~o1= ba 45.0585 45.0585 1.4308 1.4308 # (ver=1.0, ref=5)
angle_coeff @angle:o1=~n2o~o1=~o1=~n2o~o1= 134.1000 150.0000 -82.1013 -40.0005 # (ver=1.0, ref=5)
angle_coeff @angle:o1=~n2o~o1=~o1=~n2o~o1= bb 20.0000 1.1930 1.1930 # (ver=1.0, ref=5)
angle_coeff @angle:o1=~n2o~o1=~o1=~n2o~o1= ba -50.0000 -50.0000 1.1930 1.1930 # (ver=1.0, ref=5)
angle_coeff @angle:s1=~c2=~s1=~s1=~c2=~s1= 180.0000 48.0000 0.0000 0.0000 # (ver=1.0, ref=5)
angle_coeff @angle:s1=~c2=~s1=~s1=~c2=~s1= bb 100.7369 1.5540 1.5540 # (ver=1.0, ref=5)
angle_coeff @angle:s1=~c2=~s1=~s1=~c2=~s1= ba 0.0 0.0 1.5540 1.5540 # (ver=1.0, ref=5)
angle_coeff @angle:o1=~c2=~o1=~o1=~c2=~o1= 180.0000 57.1000 0.0000 0.0000 # (ver=1.0, ref=5)
angle_coeff @angle:o1=~c2=~o1=~o1=~c2=~o1= bb 275.4350 1.1600 1.1600 # (ver=1.0, ref=5)
angle_coeff @angle:o1=~c2=~o1=~o1=~c2=~o1= ba 0.0 0.0 1.1600 1.1600 # (ver=1.0, ref=5)
angle_coeff @angle:o2~p4=~o2~o2~p4=~o2 107.5000 86.7690 -4.5700 -17.8520 # (ver=1.0, ref=4)
angle_coeff @angle:o2~p4=~o2~o2~p4=~o2 bb 0.0 1.6000 1.6000 # (ver=1.0, ref=4)
angle_coeff @angle:o2~p4=~o2~o2~p4=~o2 ba 0.0 0.0 1.6000 1.6000 # (ver=1.0, ref=4)
angle_coeff @angle:n2=~p4=~o2~n2=~p4=~o2 112.2150 99.9230 -32.0930 -22.8210 # (ver=1.0, ref=4)
angle_coeff @angle:n2=~p4=~o2~n2=~p4=~o2 bb 0.0 1.5980 1.6000 # (ver=1.0, ref=4)
angle_coeff @angle:n2=~p4=~o2~n2=~p4=~o2 ba 0.0 0.0 1.5980 1.6000 # (ver=1.0, ref=4)
angle_coeff @angle:n2=~p4=~n2=~n2=~p4=~n2= 125.0000 90.5230 -20.8010 -19.6020 # (ver=1.0, ref=4)
angle_coeff @angle:n2=~p4=~n2=~n2=~p4=~n2= bb 20.0000 1.5980 1.5980 # (ver=1.0, ref=4)
angle_coeff @angle:n2=~p4=~n2=~n2=~p4=~n2= ba 0.0 0.0 1.5980 1.5980 # (ver=1.0, ref=4)
angle_coeff @angle:h1~p4=~o2~h1~p4=~o2 103.9780 73.2570 -9.8970 -15.2120 # (ver=1.0, ref=4)
angle_coeff @angle:h1~p4=~o2~h1~p4=~o2 bb 0.0 1.4300 1.6000 # (ver=1.0, ref=4)
angle_coeff @angle:h1~p4=~o2~h1~p4=~o2 ba 0.0 0.0 1.4300 1.6000 # (ver=1.0, ref=4)
angle_coeff @angle:h1~p4=~n2=~h1~p4=~n2= 110.0330 45.9780 -14.0520 -10.3990 # (ver=1.0, ref=4)
angle_coeff @angle:h1~p4=~n2=~h1~p4=~n2= bb 12.5700 1.4300 1.5980 # (ver=1.0, ref=4)
angle_coeff @angle:h1~p4=~n2=~h1~p4=~n2= ba -24.3830 72.9250 1.4300 1.5980 # (ver=1.0, ref=4)
angle_coeff @angle:h1~p4=~h1~h1~p4=~h1 101.4080 39.6950 -5.1340 -8.2270 # (ver=1.0, ref=4)
angle_coeff @angle:h1~p4=~h1~h1~p4=~h1 bb 20.0000 1.4300 1.4300 # (ver=1.0, ref=4)
angle_coeff @angle:h1~p4=~h1~h1~p4=~h1 ba 0.0 0.0 1.4300 1.4300 # (ver=1.0, ref=4)
angle_coeff @angle:c4~p4=~n2=~c4~p4=~n2= 119.3000 47.3660 -14.6410 -10.7360 # (ver=1.0, ref=4)
angle_coeff @angle:c4~p4=~n2=~c4~p4=~n2= bb 1.0720 1.8000 1.5980 # (ver=1.0, ref=4)
angle_coeff @angle:c4~p4=~n2=~c4~p4=~n2= ba -7.1280 26.3530 1.8000 1.5980 # (ver=1.0, ref=4)
angle_coeff @angle:c4~p4=~h1~c4~p4=~h1 102.9000 52.0710 -6.4680 -10.7730 # (ver=1.0, ref=4)
angle_coeff @angle:c4~p4=~h1~c4~p4=~h1 bb 3.8820 1.8000 1.4300 # (ver=1.0, ref=4)
angle_coeff @angle:c4~p4=~h1~c4~p4=~h1 ba 11.1260 -19.4700 1.8000 1.4300 # (ver=1.0, ref=4)
angle_coeff @angle:c4~p4=~c4~c4~p4=~c4 102.5000 48.2320 -5.7980 -9.9660 # (ver=1.0, ref=4)
angle_coeff @angle:c4~p4=~c4~c4~p4=~c4 bb 6.2460 1.8000 1.8000 # (ver=1.0, ref=4)
angle_coeff @angle:c4~p4=~c4~c4~p4=~c4 ba 12.8050 12.8050 1.8000 1.8000 # (ver=1.0, ref=4)
angle_coeff @angle:c3a~p4=~o2~c3a~p4=~o2 107.3650 71.9770 -10.9430 -15.2900 # (ver=1.0, ref=4)
angle_coeff @angle:c3a~p4=~o2~c3a~p4=~o2 bb 0.0 1.7890 1.6000 # (ver=1.0, ref=4)
angle_coeff @angle:c3a~p4=~o2~c3a~p4=~o2 ba 0.0 0.0 1.7890 1.6000 # (ver=1.0, ref=4)
angle_coeff @angle:c3a~p4=~n2=~c3a~p4=~n2= 109.6000 63.0620 -19.7400 -14.3290 # (ver=1.0, ref=4)
angle_coeff @angle:c3a~p4=~n2=~c3a~p4=~n2= bb 0.0 1.7890 1.5980 # (ver=1.0, ref=4)
angle_coeff @angle:c3a~p4=~n2=~c3a~p4=~n2= ba 0.0 0.0 1.7890 1.5980 # (ver=1.0, ref=4)
angle_coeff @angle:c3a~p4=~h1~c3a~p4=~h1 108.2310 36.1850 -6.4880 -7.6460 # (ver=1.0, ref=4)
angle_coeff @angle:c3a~p4=~h1~c3a~p4=~h1 bb 0.0 1.7890 1.4300 # (ver=1.0, ref=4)
angle_coeff @angle:c3a~p4=~h1~c3a~p4=~h1 ba 0.0 0.0 1.7890 1.4300 # (ver=1.0, ref=4)
angle_coeff @angle:c3a~p4=~c3a~c3a~p4=~c3a 110.2310 56.1850 -17.3160 -12.7280 # (ver=1.0, ref=4)
angle_coeff @angle:c3a~p4=~c3a~c3a~p4=~c3a bb 0.0 1.7890 1.7890 # (ver=1.0, ref=4)
angle_coeff @angle:c3a~p4=~c3a~c3a~p4=~c3a ba 0.0 0.0 1.7890 1.7890 # (ver=1.0, ref=4)
angle_coeff @angle:p4=~n2=~p4=~p4=~n2=~p4= 135.0000 23.8680 -8.7360 0.0000 # (ver=1.0, ref=4)
angle_coeff @angle:p4=~n2=~p4=~p4=~n2=~p4= bb 20.0000 1.5980 1.5980 # (ver=1.0, ref=4)
angle_coeff @angle:p4=~n2=~p4=~p4=~n2=~p4= ba 0.0 0.0 1.5980 1.5980 # (ver=1.0, ref=4)
angle_coeff @angle:h1~n2=~p4=~h1~n2=~p4= 120.0000 26.0680 -8.2980 -5.9430 # (ver=1.0, ref=4)
angle_coeff @angle:h1~n2=~p4=~h1~n2=~p4= bb -18.2870 1.0310 1.5980 # (ver=1.0, ref=4)
angle_coeff @angle:h1~n2=~p4=~h1~n2=~p4= ba 40.0630 90.7910 1.0310 1.5980 # (ver=1.0, ref=4)
angle_coeff @angle:h1~n2=~h1~h1~n2=~h1 110.9100 31.0910 0.0000 0.0000 # (ver=1.0, ref=4)
angle_coeff @angle:h1~n2=~h1~h1~n2=~h1 bb 1.4570 1.0310 1.0310 # (ver=1.0, ref=4)
angle_coeff @angle:h1~n2=~h1~h1~n2=~h1 ba 8.4900 8.4900 1.0310 1.0310 # (ver=1.0, ref=4)
angle_coeff @angle:c4~n2=~h1~c4~n2=~h1 117.2000 37.2620 0.0000 0.0000 # (ver=1.0, ref=4)
angle_coeff @angle:c4~n2=~h1~c4~n2=~h1 bb 12.5630 1.4740 1.0310 # (ver=1.0, ref=4)
angle_coeff @angle:c4~n2=~h1~c4~n2=~h1 ba 18.4860 7.8370 1.4740 1.0310 # (ver=1.0, ref=4)
angle_coeff @angle:h1~c4~p4=~h1~c4~p4= 110.8860 33.8300 -7.0430 -7.2460 # (ver=1.0, ref=4)
angle_coeff @angle:h1~c4~p4=~h1~c4~p4= bb 1.0500 1.1010 1.8000 # (ver=1.0, ref=4)
angle_coeff @angle:h1~c4~p4=~h1~c4~p4= ba 19.8120 16.9400 1.1010 1.8000 # (ver=1.0, ref=4)
angle_coeff @angle:h1~c4~n2=~h1~c4~n2= 107.4990 62.7310 0.0000 0.0000 # (ver=1.0, ref=4)
angle_coeff @angle:h1~c4~n2=~h1~c4~n2= bb 5.6640 1.1010 1.4740 # (ver=1.0, ref=4)
angle_coeff @angle:h1~c4~n2=~h1~c4~n2= ba 6.4070 46.3730 1.1010 1.4740 # (ver=1.0, ref=4)
angle_coeff @angle:c4~c4~n2=~c4~c4~n2= 117.3170 55.2420 0.0000 0.0000 # (ver=1.0, ref=4)
angle_coeff @angle:c4~c4~n2=~c4~c4~n2= bb 22.7100 1.5300 1.4740 # (ver=1.0, ref=4)
angle_coeff @angle:c4~c4~n2=~c4~c4~n2= ba 19.2440 59.4220 1.5300 1.4740 # (ver=1.0, ref=4)
angle_coeff @angle:c3a~c3a~p4=~c3a~c3a~p4= 120.0010 47.8410 -15.2290 -10.9070 # (ver=1.0, ref=4)
angle_coeff @angle:c3a~c3a~p4=~c3a~c3a~p4= bb 0.0 1.4170 1.7890 # (ver=1.0, ref=4)
angle_coeff @angle:c3a~c3a~p4=~c3a~c3a~p4= ba 0.0 0.0 1.4170 1.7890 # (ver=1.0, ref=4)
angle_coeff @angle:c3a~c3a~n2=~c3a~c3a~n2= 120.0000 60.0000 0.0000 0.0000 # (ver=1.0, ref=4)
angle_coeff @angle:c3a~c3a~n2=~c3a~c3a~n2= bb 0.0 1.4170 1.4000 # (ver=1.0, ref=4)
angle_coeff @angle:c3a~c3a~n2=~c3a~c3a~n2= ba 0.0 0.0 1.4170 1.4000 # (ver=1.0, ref=4)
angle_coeff @angle:c4~o2~h1~c4~o2h~h1 105.8000 52.7061 -12.1090 -9.8681 # (ver=1.0, ref=3)
angle_coeff @angle:c4~o2~h1~c4~o2h~h1 bb -9.6879 1.4200 0.9494 # (ver=1.0, ref=3)
angle_coeff @angle:c4~o2~h1~c4~o2h~h1 ba 28.5800 18.9277 1.4200 0.9494 # (ver=1.0, ref=3)
angle_coeff @angle:c4~o2~c4~c4~o2h~c4 104.5000 35.7454 -10.0067 -6.2729 # (ver=1.0, ref=3)
angle_coeff @angle:c4~o2~c4~c4~o2h~c4 bb -7.1131 1.4200 1.4200 # (ver=1.0, ref=3)
angle_coeff @angle:c4~o2~c4~c4~o2h~c4 ba -2.8112 -2.8112 1.4200 1.4200 # (ver=1.0, ref=3)
angle_coeff @angle:c4~o2~c4~c4~o2e~c4 104.5000 35.7454 -10.0067 -6.2729 # (ver=1.0, ref=3)
angle_coeff @angle:c4~o2~c4~c4~o2e~c4 bb -7.1131 1.4200 1.4200 # (ver=1.0, ref=3)
angle_coeff @angle:c4~o2~c4~c4~o2e~c4 ba -2.8112 -2.8112 1.4200 1.4200 # (ver=1.0, ref=3)
angle_coeff @angle:c3a~o2~h1~c3a~o2h~h1 108.1900 53.1250 -8.5016 0.0000 # (ver=1.0, ref=3)
angle_coeff @angle:c3a~o2~h1~c3a~o2h~h1 bb 20.6577 1.3768 0.9494 # (ver=1.0, ref=3)
angle_coeff @angle:c3a~o2~h1~c3a~o2h~h1 ba 53.8614 23.9224 1.3768 0.9494 # (ver=1.0, ref=3)
angle_coeff @angle:c3a~o2~c4~c3a~o2h~c4 102.9695 38.9739 -6.2595 -8.1710 # (ver=1.0, ref=3)
angle_coeff @angle:c3a~o2~c4~c3a~o2h~c4 bb 0.0 1.3768 1.4200 # (ver=1.0, ref=3)
angle_coeff @angle:c3a~o2~c4~c3a~o2h~c4 ba 0.0 0.0 1.3768 1.4200 # (ver=1.0, ref=3)
angle_coeff @angle:c3a~o2~c4~c3a~o2e~c4 102.9695 38.9739 -6.2595 -8.1710 # (ver=1.0, ref=3)
angle_coeff @angle:c3a~o2~c4~c3a~o2e~c4 bb 0.0 1.3768 1.4200 # (ver=1.0, ref=3)
angle_coeff @angle:c3a~o2~c4~c3a~o2e~c4 ba 0.0 0.0 1.3768 1.4200 # (ver=1.0, ref=3)
angle_coeff @angle:h1~c4~o2~h1~c4~o2h 108.7280 58.5446 -10.8088 -12.4006 # (ver=1.0, ref=3)
angle_coeff @angle:h1~c4~o2~h1~c4~o2h bb 23.1979 1.1010 1.4200 # (ver=1.0, ref=3)
angle_coeff @angle:h1~c4~o2~h1~c4~o2h ba 4.6189 55.3270 1.1010 1.4200 # (ver=1.0, ref=3)
angle_coeff @angle:h1~c4~o2~h1~c4~o2e 108.7280 58.5446 -10.8088 -12.4006 # (ver=1.0, ref=3)
angle_coeff @angle:h1~c4~o2~h1~c4~o2e bb 23.1979 1.1010 1.4200 # (ver=1.0, ref=3)
angle_coeff @angle:h1~c4~o2~h1~c4~o2e ba 4.6189 55.3270 1.1010 1.4200 # (ver=1.0, ref=3)
angle_coeff @angle:c4~c4~o2~c4~c4~o2h 111.2700 54.5381 -8.3642 -13.0838 # (ver=1.0, ref=3)
angle_coeff @angle:c4~c4~o2~c4~c4~o2h bb 11.4318 1.5300 1.4200 # (ver=1.0, ref=3)
angle_coeff @angle:c4~c4~o2~c4~c4~o2h ba 2.6868 20.4033 1.5300 1.4200 # (ver=1.0, ref=3)
angle_coeff @angle:c4~c4~o2~c4~c4~o2e 111.2700 54.5381 -8.3642 -13.0838 # (ver=1.0, ref=3)
angle_coeff @angle:c4~c4~o2~c4~c4~o2e bb 11.4318 1.5300 1.4200 # (ver=1.0, ref=3)
angle_coeff @angle:c4~c4~o2~c4~c4~o2e ba 2.6868 20.4033 1.5300 1.4200 # (ver=1.0, ref=3)
angle_coeff @angle:c3a~c3a~o2~c3a~c3a~o2h 123.4200 73.6781 -21.6787 0.0000 # (ver=1.0, ref=3)
angle_coeff @angle:c3a~c3a~o2~c3a~c3a~o2h bb 48.4754 1.4170 1.3768 # (ver=1.0, ref=3)
angle_coeff @angle:c3a~c3a~o2~c3a~c3a~o2h ba 58.4790 107.6806 1.4170 1.3768 # (ver=1.0, ref=3)
angle_coeff @angle:c3a~c3a~o2~c3a~c3a~o2e 123.4200 73.6781 -21.6787 0.0000 # (ver=1.0, ref=3)
angle_coeff @angle:c3a~c3a~o2~c3a~c3a~o2e bb 48.4754 1.4170 1.3768 # (ver=1.0, ref=3)
angle_coeff @angle:c3a~c3a~o2~c3a~c3a~o2e ba 58.4790 107.6806 1.4170 1.3768 # (ver=1.0, ref=3)
angle_coeff @angle:c3a~c3a~o2~c3a~c3a~o2 123.4200 73.6781 -21.6787 0.0000 # (ver=1.0, ref=3)
angle_coeff @angle:c3a~c3a~o2~c3a~c3a~o2 bb 48.4754 1.4170 1.3768 # (ver=1.0, ref=3)
angle_coeff @angle:c3a~c3a~o2~c3a~c3a~o2 ba 58.4790 107.6806 1.4170 1.3768 # (ver=1.0, ref=3)
angle_coeff @angle:o2z~si4~o2z~o2z~si4~o2z 110.7000 70.3069 -6.9375 0.0000 # (ver=1.0, ref=2)
angle_coeff @angle:o2z~si4~o2z~o2z~si4~o2z bb 41.1143 1.6400 1.6400 # (ver=1.0, ref=2)
angle_coeff @angle:o2z~si4~o2z~o2z~si4~o2z ba 23.4380 23.4380 1.6400 1.6400 # (ver=1.0, ref=2)
angle_coeff @angle:h1~si4~o2z~h1~si4~o2z 107.4000 57.6643 -10.6506 4.6274 # (ver=1.0, ref=2)
angle_coeff @angle:h1~si4~o2z~h1~si4~o2z bb 11.6183 1.4783 1.6400 # (ver=1.0, ref=2)
angle_coeff @angle:h1~si4~o2z~h1~si4~o2z ba 6.4278 20.5669 1.4783 1.6400 # (ver=1.0, ref=2)
angle_coeff @angle:c4~si4~o2z~c4~si4~o2z 114.9060 23.0218 -31.3993 24.9814 # (ver=1.0, ref=2)
angle_coeff @angle:c4~si4~o2z~c4~si4~o2z bb 5.4896 1.8995 1.6400 # (ver=1.0, ref=2)
angle_coeff @angle:c4~si4~o2z~c4~si4~o2z ba 6.4278 20.5669 1.8995 1.6400 # (ver=1.0, ref=2)
angle_coeff @angle:c3a~si4~o2z~c3a~si4~o2z 114.9060 23.0218 -31.3993 24.9814 # (ver=1.0, ref=2)
angle_coeff @angle:c3a~si4~o2z~c3a~si4~o2z bb 0.0 1.8634 1.6400 # (ver=1.0, ref=2)
angle_coeff @angle:c3a~si4~o2z~c3a~si4~o2z ba 0.0 0.0 1.8634 1.6400 # (ver=1.0, ref=2)
angle_coeff @angle:si4~o2z~si4~si4~o2z~si4 159.0000 8.5000 -13.4188 -4.1785 # (ver=1.0, ref=2)
angle_coeff @angle:si4~o2z~si4~si4~o2z~si4 bb 41.1143 1.6400 1.6400 # (ver=1.0, ref=2)
angle_coeff @angle:si4~o2z~si4~si4~o2z~si4 ba 28.6686 28.6686 1.6400 1.6400 # (ver=1.0, ref=2)
angle_coeff @angle:h1~c4~h1~h1~c4~h1 107.6600 39.6410 -12.9210 -2.4318 # (ver=1.0, ref=1)
angle_coeff @angle:h1~c4~h1~h1~c4~h1 bb 5.3316 1.1010 1.1010 # (ver=1.0, ref=1)
angle_coeff @angle:h1~c4~h1~h1~c4~h1 ba 18.1030 18.1030 1.1010 1.1010 # (ver=1.0, ref=1)
angle_coeff @angle:c4~c4~h1~c4~c4~h1 110.7700 41.4530 -10.6040 5.1290 # (ver=1.0, ref=1)
angle_coeff @angle:c4~c4~h1~c4~c4~h1 bb 3.3872 1.5300 1.1010 # (ver=1.0, ref=1)
angle_coeff @angle:c4~c4~h1~c4~c4~h1 ba 20.7540 11.4210 1.5300 1.1010 # (ver=1.0, ref=1)
angle_coeff @angle:c4~c4~c4~c4~c4~c4 112.6700 39.5160 -7.4430 -9.5583 # (ver=1.0, ref=1)
angle_coeff @angle:c4~c4~c4~c4~c4~c4 bb 0.0 1.5300 1.5300 # (ver=1.0, ref=1)
angle_coeff @angle:c4~c4~c4~c4~c4~c4 ba 8.0160 8.0160 1.5300 1.5300 # (ver=1.0, ref=1)
angle_coeff @angle:c3a~c4~h1~c3a~c4~h1 111.0000 44.3234 -9.4454 0.0000 # (ver=1.0, ref=1)
angle_coeff @angle:c3a~c4~h1~c3a~c4~h1 bb 2.9168 1.5010 1.1010 # (ver=1.0, ref=1)
angle_coeff @angle:c3a~c4~h1~c3a~c4~h1 ba 26.4608 11.7717 1.5010 1.1010 # (ver=1.0, ref=1)
angle_coeff @angle:c3a~c4~c4~c3a~c4~c4 108.4000 43.9594 -8.3924 -9.3379 # (ver=1.0, ref=1)
angle_coeff @angle:c3a~c4~c4~c3a~c4~c4 bb 0.0 1.5010 1.5300 # (ver=1.0, ref=1)
angle_coeff @angle:c3a~c4~c4~c3a~c4~c4 ba 0.0 0.0 1.5010 1.5300 # (ver=1.0, ref=1)
angle_coeff @angle:c3a~c4~c3a~c3a~c4~c3a 111.0000 44.3234 -9.4454 0.0000 # (ver=1.0, ref=1)
angle_coeff @angle:c3a~c4~c3a~c3a~c4~c3a bb 0.0 1.5010 1.5010 # (ver=1.0, ref=1)
angle_coeff @angle:c3a~c4~c3a~c3a~c4~c3a ba 0.0 0.0 1.5010 1.5010 # (ver=1.0, ref=1)
angle_coeff @angle:c3a~c3a~h1~c3a~c3a~h1 117.9400 35.1558 -12.4682 0.0000 # (ver=1.0, ref=1)
angle_coeff @angle:c3a~c3a~h1~c3a~c3a~h1 bb 1.0795 1.4170 1.0982 # (ver=1.0, ref=1)
angle_coeff @angle:c3a~c3a~h1~c3a~c3a~h1 ba 20.0033 24.2183 1.4170 1.0982 # (ver=1.0, ref=1)
angle_coeff @angle:c3a~c3a~c4~c3a~c3a~c4 120.0500 44.7148 -22.7352 0.0000 # (ver=1.0, ref=1)
angle_coeff @angle:c3a~c3a~c4~c3a~c3a~c4 bb 12.0676 1.4170 1.5010 # (ver=1.0, ref=1)
angle_coeff @angle:c3a~c3a~c4~c3a~c3a~c4 ba 31.0771 47.0579 1.4170 1.5010 # (ver=1.0, ref=1)
angle_coeff @angle:c3a~c3a~c3a~c3a~c3a~c3a 118.9000 61.0226 -34.9931 0.0000 # (ver=1.0, ref=1)
angle_coeff @angle:c3a~c3a~c3a~c3a~c3a~c3a bb 68.2856 1.4170 1.4170 # (ver=1.0, ref=1)
angle_coeff @angle:c3a~c3a~c3a~c3a~c3a~c3a ba 28.8708 28.8708 1.4170 1.4170 # (ver=1.0, ref=1)
} # end of angle_coeff commands
# --------------- Dihedral Interactions: ---------------------
# -- Rules for generating (4-body) "dihedral" interactions: --
# DihedralType AtmType1 AtmType2 AtmType3 AtmType3 [BondType1 Bnd2 Bnd3]
write_once("Data Dihedrals By Type") {
@dihedral:h1~si4~si4~si4~h1~si4~si4~si4~h1~si4~si4~si4 @atom:*~p*~bh1~ah1~dh1~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bsi4~asi4~dsi4~i*
@dihedral:h1~si4~c4~h1~h1~si4~c4~h1~h1~si4~c4~h1 @atom:*~p*~bh1~ah1~dh1~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bh1~ah1~dh1~i*
@dihedral:c4~si4~c4~h1~c4~si4~c4~h1~c4~si4~c4~h1 @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bh1~ah1~dh1~i*
@dihedral:h1~si4~si4~h1~h1~si4~si4~h1~h1~si4~si4~h1 @atom:*~p*~bh1~ah1~dh1~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bh1~ah1~dh1~i*
@dihedral:c4~si4~si4~h1~c4~si4~si4~h1~c4~si4~si4~h1 @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bh1~ah1~dh1~i*
@dihedral:h1~c4~si4~si4~h1~c4~si4~si4~h1~c4~si4~si4 @atom:*~p*~bh1~ah1~dh1~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bsi4~asi4~dsi4~i*
@dihedral:h1~c4~si4~h1~h1~c4~si4~h1~h1~c4~si4~h1 @atom:*~p*~bh1~ah1~dh1~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bh1~ah1~dh1~i*
@dihedral:c3a~c3a~si4~h1~c3a~c3a~si4~h1~c3a~c3a~si4~h1 @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bh1~ah1~dh1~i*
@dihedral:c4~c3prime~o2~c4~c4~c3prime~o2e~c4~c4~c3prime~o2~c4 @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc3prime~ac3prime~dc3prime~i* @atom:*~p*~bo2e~ao2~do2~i* @atom:*~p*~bc4~ac4~dc4~i*
@dihedral:c3prime~n3m~c3prime~o1=~c3prime~n3m~c3prime~o1=~c3prime~n3m~c3prime~o1= @atom:*~p*~bc3prime~ac3prime~dc3prime~i* @atom:*~p*~bn3m~an3m~dn3m~i* @atom:*~p*~bc3prime~ac3prime~dc3prime~i* @atom:*~p*~bo1=~ao1=~do1=~i*
@dihedral:X~n3~p4=~X~X~X~X~X~X~X~X~X @atom:*~p*~b*~a*~d*~i* @atom:*~p*~b*~a*~dn3~i* @atom:*~p*~b*~a*~dp4=~i* @atom:*~p*~b*~a*~d*~i*
@dihedral:X~c3a~n2=~X~X~X~X~X~X~X~X~X @atom:*~p*~b*~a*~d*~i* @atom:*~p*~b*~a*~dc3a~i* @atom:*~p*~b*~a*~dn2=~i* @atom:*~p*~b*~a*~d*~i*
@dihedral:X~o2~p4=~X~X~X~X~X~X~X~X~X @atom:*~p*~b*~a*~d*~i* @atom:*~p*~b*~a*~do2~i* @atom:*~p*~b*~a*~dp4=~i* @atom:*~p*~b*~a*~d*~i*
@dihedral:X~si4~si4~X~si4~si4~si4~si4~si4~si4~si4~si4 @atom:*~p*~bsi4~asi4~d*~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bsi4~asi4~d*~i*
@dihedral:X~si4~si4~X~si4~si4~si4~h1~si4~si4~si4~h1 @atom:*~p*~bsi4~asi4~d*~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bh1~ah1~d*~i*
@dihedral:X~si4~si4~X~si4~si4~si4~c4~si4~si4~si4~c4 @atom:*~p*~bsi4~asi4~d*~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bc4~ac4~d*~i*
@dihedral:X~si4~si4~X~h1~si4~si4~si4~h1~si4~si4~si4 @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bsi4~asi4~d*~i*
@dihedral:X~si4~si4~X~h1~si4~si4~h1~h1~si4~si4~h1 @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bh1~ah1~d*~i*
@dihedral:X~si4~si4~X~h1~si4~si4~c4~h1~si4~si4~c4 @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bc4~ac4~d*~i*
@dihedral:X~si4~si4~X~c4~si4~si4~si4~c4~si4~si4~si4 @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bsi4~asi4~d*~i*
@dihedral:X~si4~si4~X~c4~si4~si4~h1~c4~si4~si4~h1 @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bh1~ah1~d*~i*
@dihedral:X~si4~si4~X~c4~si4~si4~c4~c4~si4~si4~c4 @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bc4~ac4~d*~i*
@dihedral:X~c4~si4~X~h1~c4~si4~si4~h1~c4~si4~si4 @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bsi4~asi4~d*~i*
@dihedral:X~c4~si4~X~h1~c4~si4~o2z~h1~c4~si4~o2z @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bo2z~ao2z~d*~i*
@dihedral:X~c4~si4~X~h1~c4~si4~h1~h1~c4~si4~h1 @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bh1~ah1~d*~i*
@dihedral:X~c4~si4~X~h1~c4~si4~c4~h1~c4~si4~c4 @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bc4~ac4~d*~i*
@dihedral:X~c4~si4~X~c4~c4~si4~si4~c4~c4~si4~si4 @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bsi4~asi4~d*~i*
@dihedral:X~c4~si4~X~c4~c4~si4~o2z~c4~c4~si4~o2z @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bo2z~ao2z~d*~i*
@dihedral:X~c4~si4~X~c4~c4~si4~h1~c4~c4~si4~h1 @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bh1~ah1~d*~i*
@dihedral:X~c4~si4~X~c4~c4~si4~c4~c4~c4~si4~c4 @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bc4~ac4~d*~i*
@dihedral:X~n2=~p4=~X~p4=~n2=~p4=~o2~p4=~n2=~p4=~o2 @atom:*~p*~bp4=~ap4=~d*~i* @atom:*~p*~bn2=~an2=~dn2=~i* @atom:*~p*~bp4=~ap4=~dp4=~i* @atom:*~p*~bo2~ao2~d*~i*
@dihedral:X~n2=~p4=~X~p4=~n2=~p4=~n2=~p4=~n2=~p4=~n2= @atom:*~p*~bp4=~ap4=~d*~i* @atom:*~p*~bn2=~an2=~dn2=~i* @atom:*~p*~bp4=~ap4=~dp4=~i* @atom:*~p*~bn2=~an2=~d*~i*
@dihedral:X~n2=~p4=~X~p4=~n2=~p4=~h1~p4=~n2=~p4=~h1 @atom:*~p*~bp4=~ap4=~d*~i* @atom:*~p*~bn2=~an2=~dn2=~i* @atom:*~p*~bp4=~ap4=~dp4=~i* @atom:*~p*~bh1~ah1~d*~i*
@dihedral:X~n2=~p4=~X~p4=~n2=~p4=~c4~p4=~n2=~p4=~c4 @atom:*~p*~bp4=~ap4=~d*~i* @atom:*~p*~bn2=~an2=~dn2=~i* @atom:*~p*~bp4=~ap4=~dp4=~i* @atom:*~p*~bc4~ac4~d*~i*
@dihedral:X~n2=~p4=~X~p4=~n2=~p4=~c3a~p4=~n2=~p4=~c3a @atom:*~p*~bp4=~ap4=~d*~i* @atom:*~p*~bn2=~an2=~dn2=~i* @atom:*~p*~bp4=~ap4=~dp4=~i* @atom:*~p*~bc3a~ac3a~d*~i*
@dihedral:X~n2=~p4=~X~h1~n2=~p4=~o2~h1~n2=~p4=~o2 @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bn2=~an2=~dn2=~i* @atom:*~p*~bp4=~ap4=~dp4=~i* @atom:*~p*~bo2~ao2~d*~i*
@dihedral:X~n2=~p4=~X~h1~n2=~p4=~n2=~h1~n2=~p4=~n2= @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bn2=~an2=~dn2=~i* @atom:*~p*~bp4=~ap4=~dp4=~i* @atom:*~p*~bn2=~an2=~d*~i*
@dihedral:X~n2=~p4=~X~h1~n2=~p4=~h1~h1~n2=~p4=~h1 @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bn2=~an2=~dn2=~i* @atom:*~p*~bp4=~ap4=~dp4=~i* @atom:*~p*~bh1~ah1~d*~i*
@dihedral:X~n2=~p4=~X~h1~n2=~p4=~c4~h1~n2=~p4=~c4 @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bn2=~an2=~dn2=~i* @atom:*~p*~bp4=~ap4=~dp4=~i* @atom:*~p*~bc4~ac4~d*~i*
@dihedral:X~n2=~p4=~X~h1~n2=~p4=~c3a~h1~n2=~p4=~c3a @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bn2=~an2=~dn2=~i* @atom:*~p*~bp4=~ap4=~dp4=~i* @atom:*~p*~bc3a~ac3a~d*~i*
@dihedral:X~c4~p4=~X~h1~c4~p4=~n2=~h1~c4~p4=~n2= @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bp4=~ap4=~dp4=~i* @atom:*~p*~bn2=~an2=~d*~i*
@dihedral:X~c4~p4=~X~h1~c4~p4=~h1~h1~c4~p4=~h1 @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bp4=~ap4=~dp4=~i* @atom:*~p*~bh1~ah1~d*~i*
@dihedral:X~c4~p4=~X~h1~c4~p4=~c4~h1~c4~p4=~c4 @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bp4=~ap4=~dp4=~i* @atom:*~p*~bc4~ac4~d*~i*
@dihedral:X~c4~n2=~X~h1~c4~n2=~h1~h1~c4~n2=~h1 @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bn2=~an2=~dn2=~i* @atom:*~p*~bh1~ah1~d*~i*
@dihedral:X~c4~n2=~X~c4~c4~n2=~h1~c4~c4~n2=~h1 @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bn2=~an2=~dn2=~i* @atom:*~p*~bh1~ah1~d*~i*
@dihedral:X~c3a~p4=~X~c3a~c3a~p4=~o2~c3a~c3a~p4=~o2 @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bp4=~ap4=~dp4=~i* @atom:*~p*~bo2~ao2~d*~i*
@dihedral:X~c3a~p4=~X~c3a~c3a~p4=~n2=~c3a~c3a~p4=~n2= @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bp4=~ap4=~dp4=~i* @atom:*~p*~bn2=~an2=~d*~i*
@dihedral:X~c3a~p4=~X~c3a~c3a~p4=~h1~c3a~c3a~p4=~h1 @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bp4=~ap4=~dp4=~i* @atom:*~p*~bh1~ah1~d*~i*
@dihedral:X~c3a~p4=~X~c3a~c3a~p4=~c3a~c3a~c3a~p4=~c3a @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bp4=~ap4=~dp4=~i* @atom:*~p*~bc3a~ac3a~d*~i*
@dihedral:X~o2z~si4~X~si4~o2z~si4~o2z~si4~o2z~si4~o2z @atom:*~p*~bsi4~asi4~d*~i* @atom:*~p*~bo2z~ao2z~do2z~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bo2z~ao2z~d*~i*
@dihedral:X~o2z~si4~X~si4~o2z~si4~h1~si4~o2z~si4~h1 @atom:*~p*~bsi4~asi4~d*~i* @atom:*~p*~bo2z~ao2z~do2z~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bh1~ah1~d*~i*
@dihedral:X~o2z~si4~X~si4~o2z~si4~c4~si4~o2z~si4~c4 @atom:*~p*~bsi4~asi4~d*~i* @atom:*~p*~bo2z~ao2z~do2z~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bc4~ac4~d*~i*
@dihedral:X~o2z~si4~X~si4~o2z~si4~c3a~si4~o2z~si4~c3a @atom:*~p*~bsi4~asi4~d*~i* @atom:*~p*~bo2z~ao2z~do2z~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bc3a~ac3a~d*~i*
@dihedral:X~c4~c4~X~si4~c4~c4~si4~si4~c4~c4~si4 @atom:*~p*~bsi4~asi4~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bsi4~asi4~d*~i*
@dihedral:X~c4~c4~X~si4~c4~c4~o2n~si4~c4~c4~o2n @atom:*~p*~bsi4~asi4~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bo2n~ao2n~d*~i*
@dihedral:X~c4~c4~X~si4~c4~c4~o2h~si4~c4~c4~o2 @atom:*~p*~bsi4~asi4~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bo2h~ao2~d*~i*
@dihedral:X~c4~c4~X~si4~c4~c4~o2e~si4~c4~c4~o2 @atom:*~p*~bsi4~asi4~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bo2e~ao2~d*~i*
@dihedral:X~c4~c4~X~si4~c4~c4~n2z~si4~c4~c4~n2z @atom:*~p*~bsi4~asi4~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bn2z~an2z~d*~i*
@dihedral:X~c4~c4~X~si4~c4~c4~n2=~si4~c4~c4~n2= @atom:*~p*~bsi4~asi4~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bn2=~an2=~d*~i*
@dihedral:X~c4~c4~X~si4~c4~c4~h1~si4~c4~c4~h1 @atom:*~p*~bsi4~asi4~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bh1~ah1~d*~i*
@dihedral:X~c4~c4~X~si4~c4~c4~c4~si4~c4~c4~c4 @atom:*~p*~bsi4~asi4~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~d*~i*
@dihedral:X~c4~c4~X~si4~c4~c4~c3a~si4~c4~c4~c3a @atom:*~p*~bsi4~asi4~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc3a~ac3a~d*~i*
@dihedral:X~c4~c4~X~o2n~c4~c4~si4~o2n~c4~c4~si4 @atom:*~p*~bo2n~ao2n~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bsi4~asi4~d*~i*
@dihedral:X~c4~c4~X~o2n~c4~c4~o2n~o2n~c4~c4~o2n @atom:*~p*~bo2n~ao2n~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bo2n~ao2n~d*~i*
@dihedral:X~c4~c4~X~o2n~c4~c4~o2h~o2n~c4~c4~o2 @atom:*~p*~bo2n~ao2n~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bo2h~ao2~d*~i*
@dihedral:X~c4~c4~X~o2n~c4~c4~o2e~o2n~c4~c4~o2 @atom:*~p*~bo2n~ao2n~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bo2e~ao2~d*~i*
@dihedral:X~c4~c4~X~o2n~c4~c4~n2z~o2n~c4~c4~n2z @atom:*~p*~bo2n~ao2n~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bn2z~an2z~d*~i*
@dihedral:X~c4~c4~X~o2n~c4~c4~n2=~o2n~c4~c4~n2= @atom:*~p*~bo2n~ao2n~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bn2=~an2=~d*~i*
@dihedral:X~c4~c4~X~o2n~c4~c4~h1~o2n~c4~c4~h1 @atom:*~p*~bo2n~ao2n~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bh1~ah1~d*~i*
@dihedral:X~c4~c4~X~o2n~c4~c4~c4~o2n~c4~c4~c4 @atom:*~p*~bo2n~ao2n~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~d*~i*