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mm2.prm
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mm2.prm
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##############################
## ##
## Force Field Definition ##
## ##
##############################
forcefield MM2-1991
bondunit 71.94
bond-cubic -2.0
bond-quartic 1.25 !! not in original MM2
angleunit 0.02191418
angle-sextic 0.00000007
strbndunit 2.51118
opbendtype ALLINGER
opbendunit 0.02191418
opbend-sextic 0.00000007
torsionunit 0.5
vdwtype BUCKINGHAM
radiusrule ARITHMETIC
radiustype R-MIN
radiussize RADIUS
epsilonrule GEOMETRIC
a-expterm 290000.0
b-expterm 12.5
c-expterm 2.25
vdw-14-scale 1.0
chg-14-scale 1.0
electric 332.0538
dielectric 1.5
#############################
## ##
## Literature References ##
## ##
#############################
N. L. Allinger, "Conformational Analysis. 130. MM2. A Hydrocarbon
Force Field Utilizing V1 and V2 Torsional Terms", J. Am. Chem. Soc.,
99, 8127-8134 (1977)
J. T. Sprague, J. C. Tai, Y. Yuh and N. L. Allinger, "The MMP2
Calculational Method", J. Comput. Chem., 8, 581-603 (1987)
N. L. Allinger, R. A. Kok and M. R. Imam, "Hydrogen Bonding in MM2",
J. Comput. Chem., 9, 591-595 (1988)
All parameters in this file are from the "MM2 (1991) Parameter Set",
as provided by Prof. N. L. Allinger, University of Georgia
#############################
## ##
## Atom Type Definitions ##
## ##
#############################
atom 1 C "CSP3 ALKANE" 6 12.000 4
atom 2 C "CSP2 ALKENE" 6 12.000 3
atom 3 C "CSP2 CARBONYL" 6 12.000 3
atom 4 C "CSP ALKYNE, C=C=O" 6 12.000 2
atom 5 H "NONPOLAR HYDROGEN" 1 1.008 1
atom 6 O "-O- ALCOHOL, ETHER" 8 15.995 4
atom 7 O "=O CARBONYL" 8 15.995 1
atom 8 N "NSP3" 7 14.003 4
atom 9 N "NSP2 AMIDE" 7 14.003 3
atom 10 N "NSP" 7 14.003 1
atom 11 F "FLUORIDE" 9 18.998 1
atom 12 Cl "CHLORIDE" 17 34.969 1
atom 13 Br "BROMIDE" 35 78.918 1
atom 14 I "IODIDE" 53 126.900 1
atom 15 S "-S- SULFIDE" 16 31.972 2
atom 16 S+ ">S+ SULFONIUM" 16 31.972 2
atom 17 S ">S=O SULFOXIDE" 16 31.972 3
atom 18 S ">SO2 SULFONE" 16 31.972 4
atom 19 Si "SILANE" 14 27.977 4
atom 20 Lp "LONE PAIR" 0 0.000 1
atom 21 H "-OH ALCOHOL" 1 1.008 1
atom 22 C "CYCLOPROPANE" 6 12.000 4
atom 23 H "NH AMINE" 1 1.008 1
atom 24 H "COOH CARBOXYL" 1 1.008 1
atom 25 P ">P- PHOSPHINE" 15 30.994 3
atom 26 B ">B- TRIGONAL" 5 11.009 3
atom 27 B ">B< TETRAHEDRAL" 5 11.009 4
atom 28 H "-H AMIDE, ENOL" 1 1.008 1
atom 29 C* "CARBON RADICAL" 6 12.000 3
atom 30 C+ "CARBONIUM ION" 6 12.000 3
atom 31 Ge "GERMANIUM" 32 73.922 2
atom 32 Sn "TIN" 50 117.902 2
atom 33 Pb "LEAD (IV)" 82 207.977 4
atom 34 Se "SELENIUM" 34 79.917 2
atom 35 Te "TELLURIUM" 52 129.907 2
atom 36 D "DEUTERIUM" 1 2.014 1
atom 37 N "-N= AZO,PYRIDINE" 7 14.003 3
atom 38 C "CSP2 CYCLOPROPENE" 6 12.000 3
atom 39 N+ "NSP3 AMMONIUM" 7 14.003 4
atom 40 N "NSP2 PYRROLE" 7 14.003 3
atom 41 O "OSP2 FURAN" 8 15.995 3
atom 42 S "SSP2 THIOPHENE" 16 31.972 2
atom 43 N "-N=N-O AZOXY" 7 14.003 2
atom 44 H "-SH THIOL" 1 1.008 1
atom 45 N "AZIDE (CENTER-N)" 7 14.003 2
atom 46 N "NO2 NITRO" 7 14.003 3
atom 47 O "CARBOXYLATE" 8 15.995 1
atom 48 H "AMMONIUM" 1 1.008 1
atom 49 O "EPOXY" 8 15.995 4
atom 50 C "BENZENE" 6 12.000 3
atom 51 He "HELIUM" 2 4.003 0
atom 52 Ne "NEON" 10 20.179 0
atom 53 Ar "ARGON" 18 39.948 0
atom 54 Kr "KRYPTON" 36 83.800 0
atom 55 Xe "XENON" 54 131.300 0
atom 59 Mg "MAGNESIUM" 12 24.301 0
atom 60 P "PHOSPHORUS (V)" 15 30.994 4
atom 61 Fe "IRON (II)" 26 55.847 0
atom 62 Fe "IRON (III)" 26 55.847 0
atom 63 Ni "NICKEL (II)" 27 58.710 0
atom 64 Ni "NICKEL (III)" 27 58.710 0
atom 65 Co "COBALT (II)" 28 58.933 0
atom 66 Co "COBALT (III)" 28 58.933 0
atom 69 O "AMINE OXIDE" 8 15.995 1
atom 70 O "KETONIUM OXYGEN" 8 15.995 1
atom 71 C "KETONIUM CARBON" 6 12.000 2
atom 72 N "=N- IMINE, OXIME" 7 14.003 3
atom 73 N+ "=N(+)- PYRIDINIUM" 7 14.003 3
atom 74 N+ "=N(+)- IMMINIUM" 7 14.003 3
atom 75 N "N-OH OXIME" 7 14.003 3
################################
## ##
## Van der Waals Parameters ##
## ##
################################
vdw 1 1.9000 0.0440
vdw 2 1.9400 0.0440
vdw 3 1.9400 0.0440
vdw 4 1.9400 0.0440
vdw 5 1.5000 0.0470 0.915
vdw 6 1.7400 0.0500
vdw 7 1.7400 0.0660
vdw 8 1.8200 0.0550
vdw 9 1.8200 0.0550
vdw 10 1.8200 0.0550
vdw 11 1.6500 0.0780
vdw 12 2.0300 0.2400
vdw 13 2.1800 0.3200
vdw 14 2.3200 0.4240
vdw 15 2.1100 0.2020
vdw 16 2.1100 0.2020
vdw 17 2.1100 0.2020
vdw 18 2.1100 0.2020
vdw 19 2.2500 0.1400
vdw 20 1.2000 0.0160
vdw 21 0.9500 0.0360
vdw 22 1.9000 0.0440
vdw 23 1.0500 0.0340
vdw 24 0.9000 0.0150
vdw 25 2.1800 0.1680
vdw 26 1.9800 0.0340
vdw 27 1.9800 0.0340
vdw 28 0.9000 0.0150
vdw 29 1.9400 0.0440
vdw 30 1.9400 0.0440
vdw 31 2.4000 0.2000
vdw 32 2.5500 0.2700
vdw 33 2.7000 0.3400
vdw 34 2.2500 0.2760
vdw 35 2.4000 0.3680
vdw 36 1.4970 0.0470 0.915
vdw 37 1.8200 0.0550
vdw 38 1.9400 0.0440
vdw 39 1.8200 0.0550
vdw 40 1.8200 0.0550
vdw 41 1.7400 0.0500
vdw 42 2.1100 0.2020
vdw 43 1.8200 0.0550
vdw 44 0.0000 0.0000
vdw 45 1.8200 0.0550
vdw 46 1.8200 0.0550
vdw 47 1.7400 0.0500
vdw 48 0.9000 0.0150
vdw 49 1.7400 0.0500
vdw 50 1.9400 0.0440
vdw 51 1.5300 0.0260
vdw 52 1.6000 0.0900
vdw 53 1.9900 0.2680
vdw 54 2.1500 0.3580
vdw 55 2.2800 0.4950
vdw 59 2.2000 0.0150
vdw 60 2.2000 0.1680
vdw 61 2.2000 0.0200
vdw 62 2.2000 0.0200
vdw 63 2.2000 0.0200
vdw 64 2.2000 0.0200
vdw 65 2.2000 0.0200
vdw 66 2.2000 0.0200
vdw 69 1.8200 0.0590
vdw 70 1.7400 0.0660
vdw 71 1.9400 0.0560
vdw 72 1.8200 0.0550
vdw 73 1.8200 0.0550
vdw 74 1.8200 0.0550
vdw 75 1.8200 0.0550
#####################################
## ##
## Van der Waals Pair Parameters ##
## ##
#####################################
vdwpair 1 5 3.3400 0.0460
vdwpair 1 36 3.3370 0.0460
vdwpair 2 21 2.3400 1.1000
vdwpair 2 23 2.3400 0.4000
vdwpair 2 24 2.3400 1.0000
vdwpair 2 28 2.3400 1.0000
vdwpair 6 21 1.8300 1.3000
vdwpair 6 23 1.8300 0.6000
vdwpair 6 24 2.1400 2.2000
vdwpair 6 28 2.1400 2.4000
vdwpair 7 21 2.1400 2.9500
vdwpair 7 23 2.1400 0.4000
vdwpair 7 24 2.0300 3.0000
vdwpair 7 28 2.0300 3.0000
vdwpair 8 21 2.2200 2.0000
vdwpair 8 23 2.2200 0.4000
vdwpair 8 24 2.2200 1.4000
vdwpair 8 28 2.2200 1.0000
vdwpair 11 21 2.0500 0.8000
vdwpair 11 23 2.0500 0.2000
vdwpair 11 24 2.0500 0.6000
vdwpair 11 28 2.0500 0.4000
vdwpair 12 21 2.4300 3.6000
vdwpair 12 23 2.4300 0.2000
vdwpair 12 24 2.4300 0.6000
vdwpair 12 28 2.4300 0.4000
vdwpair 13 21 2.5800 0.8000
vdwpair 13 23 2.5800 0.2000
vdwpair 13 24 2.5800 0.6000
vdwpair 13 28 2.5800 0.4000
vdwpair 14 21 2.7200 0.6000
vdwpair 14 23 2.7200 0.4000
vdwpair 14 24 2.7200 0.4000
vdwpair 14 28 2.7200 0.2000
vdwpair 15 21 2.5100 0.4000
vdwpair 15 23 2.5100 0.2000
vdwpair 15 24 2.5100 0.4000
vdwpair 15 28 2.5100 0.2000
##################################
## ##
## Bond Stretching Parameters ##
## ##
##################################
bond 1 1 4.400 1.5230
bond 1 2 4.400 1.4970
bond 1 3 4.400 1.5090
bond 1 4 5.200 1.4700
bond 1 5 4.600 1.1130
bond 1 6 5.360 1.4020
bond 1 8 5.100 1.4380
bond 1 9 3.520 1.4370
bond 1 11 5.100 1.3920
bond 1 12 3.230 1.7950
bond 1 13 2.300 1.9490
bond 1 14 2.200 2.1490
bond 1 15 3.213 1.8150
bond 1 16 3.213 1.8160
bond 1 17 3.213 1.8050
bond 1 18 3.213 1.7840
bond 1 19 2.970 1.8800
bond 1 22 4.400 1.5020
bond 1 25 2.910 1.8560
bond 1 29 4.400 1.4970
bond 1 31 2.700 1.9500
bond 1 32 2.124 2.1470
bond 1 33 1.900 2.2420
bond 1 34 2.680 1.9480
bond 1 35 2.700 2.1400
bond 1 36 4.600 1.1080
bond 1 37 3.950 1.4700
bond 1 38 4.400 1.4970
bond 1 39 5.100 1.4990
bond 1 41 5.360 1.4140
bond 1 43 3.950 1.4880
bond 1 46 7.000 1.4980
bond 1 50 4.400 1.4970
bond 1 70 3.000 1.4800
bond 1 71 4.400 1.5090
bond 1 72 3.950 1.4700
bond 2 2 9.600 1.3370
bond 2 3 9.600 1.3510
bond 2 4 9.900 1.3130
bond 2 5 4.600 1.1010
bond 2 6 6.000 1.3550
bond 2 8 6.320 1.3770
bond 2 9 5.000 1.4100
bond 2 11 5.400 1.3200
bond 2 12 3.400 1.7190
bond 2 13 2.500 1.8810
bond 2 14 2.480 2.0750
bond 2 19 3.500 1.8650
bond 2 22 4.400 1.4670
bond 2 25 2.910 1.8280
bond 2 37 11.090 1.2600
bond 2 38 9.600 1.3360
bond 2 40 11.090 1.2660
bond 2 41 10.000 1.2250
bond 2 42 6.471 1.4590
bond 2 46 5.050 1.4630
bond 2 72 11.090 1.2600
bond 3 3 9.600 1.4150
bond 3 5 4.600 1.1130
bond 3 6 5.050 1.3380
bond 3 7 10.800 1.2080
bond 3 9 6.400 1.3850
bond 3 22 4.400 1.4470
bond 3 36 4.600 1.1300
bond 3 72 11.090 1.2800
bond 4 4 15.600 1.2120
bond 4 5 5.900 1.0900
bond 4 10 17.730 1.1580
bond 5 15 3.800 1.3450
bond 5 16 3.800 1.3460
bond 5 17 3.800 1.3460
bond 5 18 3.800 1.3460
bond 5 19 2.720 1.4890
bond 5 22 4.600 1.0860
bond 5 25 3.330 1.4370
bond 5 29 4.600 1.1010
bond 5 31 2.570 1.5300
bond 5 32 2.229 1.6960
bond 5 33 1.894 1.7750
bond 5 34 3.170 1.4720
bond 5 35 2.850 1.6700
bond 5 38 4.600 1.0720
bond 5 71 4.600 1.1130
bond 6 6 3.950 1.4280
bond 6 19 5.500 1.6260
bond 6 20 4.600 0.6000
bond 6 21 4.600 0.9420
bond 6 24 7.200 0.9720
bond 6 25 2.900 1.6150
bond 6 28 7.200 0.9720
bond 7 17 5.000 1.4800
bond 7 18 8.412 1.4500
bond 7 43 10.800 1.2680
bond 7 46 7.500 1.2200
bond 8 8 5.600 1.3810
bond 8 20 6.100 0.6000
bond 8 23 6.100 1.0200
bond 9 18 6.100 1.6600
bond 9 28 5.900 1.0220
bond 15 15 3.100 2.0240
bond 19 19 1.850 2.3320
bond 19 22 3.500 1.8600
bond 20 37 6.100 0.6000
bond 20 41 4.600 0.6000
bond 20 72 6.100 0.6000
bond 22 22 4.400 1.4740
bond 22 38 4.400 1.4880
bond 22 46 4.350 1.4770
bond 23 37 5.240 1.0220
bond 23 40 6.100 1.0500
bond 23 72 5.240 1.0220
bond 28 41 7.200 0.9720
bond 33 33 0.980 2.8910
bond 37 37 10.720 1.2480
bond 37 40 11.000 1.2300
bond 37 43 10.720 1.2570
bond 38 38 9.600 1.3030
bond 39 48 6.100 1.0450
bond 50 50 8.065 1.3920
bond 70 71 10.000 1.2360
###########################################
## ##
## Bond Stretching Parameters (4-Ring) ##
## ##
###########################################
bond4 22 22 4.400 1.5280
###########################################
## ##
## Bond Stretching Parameters (3-Ring) ##
## ##
###########################################
bond3 22 22 4.400 1.5030
bond3 22 49 5.360 1.4350
################################
## ##
## Angle Bending Parameters ##
## ##
################################
angle 1 1 1 0.450 109.47 109.51 109.50
angle 1 1 2 0.450 109.47 109.51 109.50
angle 1 1 3 0.450 107.80 109.90 110.00
angle 1 1 4 0.450 109.47 112.40 109.00
angle 1 1 5 0.360 109.39 109.41 110.00
angle 1 1 6 0.700 107.50 107.70 107.40
angle 1 1 8 0.570 109.47 108.80 109.50
angle 1 1 9 0.500 109.28 110.78 109.28
angle 1 1 11 0.650 109.50 107.50 109.50
angle 1 1 12 0.560 108.20
angle 1 1 13 0.630 108.20
angle 1 1 14 0.490 108.90
angle 1 1 15 0.550 109.00 107.00 106.50
angle 1 1 16 0.420 107.80
angle 1 1 17 0.420 106.00
angle 1 1 18 0.420 102.00
angle 1 1 19 0.400 109.00 110.90 112.70
angle 1 1 22 0.450 112.40 112.40 112.40
angle 1 1 25 0.480 111.50
angle 1 1 29 0.450 110.00
angle 1 1 31 0.640 110.50
angle 1 1 32 0.560 110.20
angle 1 1 33 0.300 110.20
angle 1 1 34 0.500 108.20
angle 1 1 35 0.450 108.20
angle 1 1 36 0.360 109.39 109.41 110.00
angle 1 1 37 0.380 110.74
angle 1 1 39 0.570 103.50 102.70 103.90
angle 1 1 41 0.700 107.50
angle 1 1 43 0.380 104.64
angle 1 1 46 0.600 106.00 106.80 106.80
angle 1 1 50 0.450 109.47 109.51 109.50
angle 1 1 70 0.700 104.00
angle 1 1 71 0.450 107.80 109.90 110.00
angle 2 1 2 0.450 109.47 109.51 109.50
angle 2 1 3 0.470 109.47 110.51 110.20
angle 2 1 4 0.470 109.47 110.51 110.20
angle 2 1 5 0.360 109.39 109.41 110.00
angle 2 1 6 0.700 109.50
angle 2 1 8 1.045 110.74
angle 2 1 9 0.500 109.80
angle 2 1 11 0.650 109.00
angle 2 1 12 0.560 109.50
angle 2 1 15 0.420 107.80 107.80 109.50
angle 2 1 16 0.420 107.80
angle 2 1 19 0.500 109.50 110.50 113.00
angle 2 1 22 0.450 112.40
angle 2 1 36 0.360 109.39 109.41 110.00
angle 2 1 37 0.380 110.51
angle 2 1 39 1.045 110.74
angle 2 1 43 0.380 110.51
angle 3 1 3 0.470 109.47 110.51 110.20
angle 3 1 5 0.370 107.90 108.80 109.47
angle 3 1 6 0.700 109.50
angle 3 1 8 1.045 110.74
angle 3 1 9 0.820 109.80 111.10 109.80
angle 3 1 11 0.650 109.20
angle 3 1 12 0.560 109.80
angle 3 1 13 0.630 109.10
angle 3 1 14 0.490 108.90
angle 3 1 15 0.420 107.80
angle 3 1 16 0.420 107.80
angle 3 1 36 0.370 108.80 108.80 109.47
angle 4 1 4 0.470 109.47 110.51 110.20
angle 4 1 5 0.360 109.39 109.41 110.00
angle 5 1 5 0.320 109.40 109.00 109.47
angle 5 1 6 0.540 106.70 106.70 106.70
angle 5 1 8 0.500 108.80
angle 5 1 9 0.420 109.00
angle 5 1 11 0.490 110.50
angle 5 1 12 0.530 106.90
angle 5 1 13 0.440 106.50
angle 5 1 14 0.540 106.40
angle 5 1 15 0.360 112.00 112.00 109.30
angle 5 1 16 0.300 108.20
angle 5 1 17 0.384 108.60
angle 5 1 18 0.384 108.60
angle 5 1 19 0.320 108.60 110.80 107.00
angle 5 1 22 0.360 109.41 109.41 109.41
angle 5 1 25 0.360 111.00
angle 5 1 29 0.360 110.00
angle 5 1 31 0.449 110.40
angle 5 1 32 0.350 112.00
angle 5 1 33 0.100 109.50
angle 5 1 34 0.330 110.50
angle 5 1 35 0.300 110.50
angle 5 1 36 0.320 109.40 109.00 109.47
angle 5 1 37 0.480 107.50
angle 5 1 39 0.500 108.80
angle 5 1 41 0.540 106.70
angle 5 1 43 0.480 107.50
angle 5 1 46 0.480 109.00
angle 5 1 50 0.360 109.39 109.41 110.00
angle 5 1 70 0.350 102.80
angle 5 1 71 0.370 107.90 108.80 109.50
angle 5 1 72 0.480 107.50
angle 6 1 6 0.460 99.90 97.00 102.20
angle 6 1 12 0.560 108.50
angle 6 1 71 0.700 103.00
angle 8 1 8 1.045 110.74
angle 8 1 39 1.045 110.74
angle 9 1 15 0.580 107.00 108.00 114.80
angle 9 1 36 0.420 109.00
angle 11 1 11 1.070 107.10
angle 11 1 12 1.075 110.40
angle 11 1 13 1.024 109.40
angle 12 1 12 1.080 111.70
angle 12 1 13 1.030 110.70
angle 13 1 13 0.980 109.70
angle 15 1 15 0.420 116.20
angle 19 1 19 0.400 115.50
angle 22 1 22 0.450 112.00 0.00 105.00
angle 22 1 37 0.380 110.20
angle 22 1 43 0.380 110.20
angle 36 1 36 0.320 109.40 109.00 109.47
angle 36 1 50 0.360 109.39 109.41 110.00
angle 50 1 50 0.450 109.47 109.51 109.50
anglep 1 2 1 0.450 117.20
anglep 1 2 2 0.550 121.40 122.00 0.00
anglep 1 2 3 0.380 121.00
anglep 1 2 4 0.470 122.00
anglep 1 2 5 0.360 118.20
anglep 1 2 6 0.500 120.00
anglep 1 2 19 0.400 120.00
anglep 1 2 37 0.550 115.10 125.30 0.00
anglep 2 2 2 0.430 120.00
anglep 2 2 3 0.600 114.60 117.60 0.00
anglep 2 2 5 0.360 120.00 120.50 0.00
anglep 2 2 6 0.700 124.30
anglep 2 2 8 0.616 123.00 124.00 0.00
anglep 2 2 9 0.500 118.00
anglep 2 2 11 0.650 121.00
anglep 2 2 12 0.550 118.80
anglep 2 2 13 0.450 118.10
anglep 2 2 14 0.410 118.80
anglep 2 2 19 0.400 122.50 120.50 0.00
anglep 2 2 22 0.550 121.00
anglep 2 2 25 0.380 120.00
anglep 2 2 37 0.430 120.00 123.50 0.00
anglep 2 2 40 0.430 120.00 119.00 0.00
anglep 2 2 41 0.600 120.00 118.10 0.00
anglep 2 2 42 0.380 119.00
anglep 2 2 46 0.600 113.50
anglep 2 2 72 0.430 120.00 123.50 0.00
anglep 3 2 5 0.240 120.00
anglep 4 2 5 0.360 121.10 121.60 0.00
anglep 5 2 5 0.320 119.00
anglep 5 2 6 0.540 116.40
anglep 5 2 8 0.540 119.00
anglep 5 2 9 0.300 109.00
anglep 5 2 11 0.450 120.00
anglep 5 2 12 0.450 112.60
anglep 5 2 13 0.460 112.10
anglep 5 2 14 0.450 112.60
anglep 5 2 19 0.240 118.40
anglep 5 2 22 0.360 118.20
anglep 5 2 37 0.360 116.50 120.50 0.00
anglep 5 2 38 0.360 120.00
anglep 5 2 40 0.400 113.50
anglep 5 2 41 0.450 108.00
anglep 5 2 42 0.400 120.00
anglep 5 2 46 0.260 119.00
anglep 5 2 72 0.360 116.50 120.50 0.00
anglep 9 2 9 0.400 120.00
anglep 12 2 41 0.500 105.00
anglep 13 2 41 0.500 104.00
anglep 14 2 41 0.500 107.00
anglep 19 2 19 0.400 120.00
anglep 37 2 37 0.400 120.00 127.00 0.00
anglep 37 2 40 0.400 126.00 126.00 0.00
anglep 1 3 1 0.400 116.60
anglep 1 3 2 0.400 115.00
anglep 1 3 3 0.600 114.00
anglep 1 3 5 0.370 116.40
anglep 1 3 6 0.650 107.10
anglep 1 3 7 0.460 122.50
anglep 1 3 9 0.660 116.50
anglep 1 3 72 0.550 116.80
anglep 2 3 2 0.600 112.00
anglep 2 3 3 0.480 120.00
anglep 2 3 5 0.400 113.50
anglep 2 3 6 0.700 124.30
anglep 2 3 7 0.460 123.00
anglep 2 3 9 99.000 120.00
anglep 2 3 72 0.690 120.40
anglep 3 3 5 0.400 112.00
anglep 3 3 7 0.430 119.00
anglep 3 3 36 0.400 112.50
anglep 5 3 5 0.360 118.20
anglep 5 3 6 0.650 105.90
anglep 5 3 7 0.370 120.30
anglep 5 3 9 0.300 109.00
anglep 5 3 72 0.660 119.50
anglep 6 3 7 0.800 122.00
anglep 7 3 9 0.670 124.30
anglep 7 3 22 0.460 122.50
anglep 7 3 36 0.370 120.00
anglep 9 3 9 0.500 120.00
angle 1 4 4 0.200 180.00
angle 1 4 10 0.325 180.00
angle 2 4 2 0.400 180.00
angle 2 4 4 0.470 180.00
angle 4 4 5 0.360 180.00
angle 1 6 1 0.770 106.80
angle 1 6 2 0.770 110.80
angle 1 6 3 0.600 109.90
angle 1 6 6 0.635 98.70
angle 1 6 19 0.400 114.60
angle 1 6 20 0.350 105.16
angle 1 6 21 0.350 106.90
angle 1 6 25 0.770 116.00
angle 2 6 20 0.350 103.26
angle 2 6 25 0.800 118.00
angle 2 6 28 0.350 108.00
angle 3 6 20 0.350 105.16
angle 3 6 24 0.300 106.10
angle 6 6 20 0.350 103.26
angle 6 6 21 0.511 98.44
angle 19 6 19 0.150 145.70
angle 19 6 20 0.350 97.50
angle 20 6 20 0.240 131.00
angle 20 6 21 0.240 101.01
angle 20 6 24 0.240 101.00
angle 20 6 25 0.350 105.00
angle 20 6 28 0.240 101.10
angle 21 6 21 0.400 104.50
angle 21 6 21 0.630 105.00
angle 1 8 1 0.630 107.70
angle 1 8 2 0.698 107.00
angle 1 8 8 0.740 105.50
angle 1 8 20 0.500 109.20
angle 1 8 23 0.500 109.47
angle 2 8 20 0.350 87.00
angle 2 8 23 0.527 109.50
angle 8 8 20 0.350 109.00
angle 8 8 23 0.430 103.20
angle 20 8 20 0.587 106.82
angle 20 8 23 0.500 108.00
angle 23 8 23 0.500 104.50
anglep 1 9 1 0.760 126.00
anglep 1 9 2 0.630 119.90
anglep 1 9 3 0.760 119.90
anglep 1 9 18 0.300 110.00
anglep 1 9 28 0.440 124.00
anglep 2 9 2 0.400 107.00
anglep 2 9 3 0.600 115.00
anglep 2 9 28 0.500 110.00
anglep 3 9 3 0.500 125.00
anglep 3 9 28 0.420 119.00
anglep 18 9 28 0.300 122.00
anglep 28 9 28 0.320 123.00
angle 1 15 1 0.720 96.30
angle 1 15 5 0.480 96.00
angle 1 15 15 1.168 102.90
angle 5 15 15 0.400 91.20
angle 1 16 1 0.500 94.30
angle 1 16 5 0.400 94.00
angle 1 17 1 0.720 93.00
angle 1 17 7 0.597 106.00
angle 1 18 1 0.720 102.00
angle 1 18 7 0.597 107.70
angle 1 18 9 0.800 103.00
angle 5 18 7 0.560 101.50
angle 5 18 9 0.600 98.00
angle 7 18 7 0.900 116.60
angle 7 18 9 1.700 108.00
angle 1 19 1 0.480 110.80 110.40 108.50
angle 1 19 2 0.400 110.20
angle 1 19 5 0.460 109.30 107.00 110.20
angle 1 19 6 0.350 108.50
angle 1 19 19 0.750 110.00
angle 2 19 2 0.600 109.50
angle 2 19 5 0.240 109.50
angle 2 19 19 0.400 110.20
angle 5 19 5 0.380 104.50 108.70 109.50
angle 5 19 6 0.350 109.50
angle 5 19 19 0.378 111.00 111.00 111.00
angle 5 19 22 0.460 110.20
angle 6 19 6 0.450 113.50
angle 19 19 19 0.350 111.30 110.80 110.00
angle 1 22 1 0.450 120.00
angle 1 22 5 0.360 123.50
angle 1 22 22 0.600 118.20 118.20 0.00
angle 1 22 49 0.560 115.00
angle 2 22 2 0.450 120.00
angle 2 22 5 0.360 123.50
angle 2 22 22 0.600 118.20
angle 2 22 49 0.560 115.00
angle 3 22 5 0.360 123.50 123.50 123.50
angle 5 22 5 0.320 120.60
angle 5 22 19 0.240 123.50
angle 5 22 22 0.360 124.50 119.70 0.00
angle 5 22 38 0.360 124.50 119.70 0.00
angle 5 22 46 0.050 114.00
angle 5 22 49 0.430 113.00
angle 19 22 22 0.530 117.50
angle 22 22 22 0.350 119.14 120.70 0.00
angle 22 22 46 0.700 117.00 117.00 117.00
angle 1 25 1 0.576 96.00
angle 1 25 2 0.480 92.50
angle 1 25 5 0.480 95.00
angle 2 25 2 0.480 93.20
angle 5 25 5 0.438 93.40
angle 6 25 6 0.450 99.50
anglep 1 29 1 0.450 120.00
anglep 1 29 5 0.360 120.00
anglep 5 29 5 0.320 120.00
angle 1 31 1 0.490 110.00
angle 1 31 5 0.352 109.50
angle 5 31 5 0.216 109.00
angle 1 32 1 0.320 107.00
angle 1 32 5 0.227 110.50
angle 5 32 5 0.132 109.50
angle 1 33 1 0.100 109.50
angle 1 33 5 0.100 109.50
angle 1 33 33 0.100 109.50
angle 5 33 5 0.100 109.50
angle 1 34 1 0.500 94.80
angle 1 34 5 0.430 94.50
angle 1 35 1 0.590 95.05
angle 1 35 5 0.390 94.60
anglep 1 37 2 0.550 108.00
anglep 1 37 20 0.350 120.00
anglep 1 37 37 0.690 106.50
anglep 1 37 43 0.570 99.10
anglep 2 37 2 0.430 115.00
anglep 2 37 20 0.500 122.50
anglep 2 37 23 0.500 110.00
anglep 2 37 37 0.400 107.50
anglep 2 37 40 0.430 115.00
anglep 20 37 23 0.500 127.50
anglep 20 37 37 0.350 120.00
anglep 20 37 40 0.500 122.50
anglep 20 37 43 0.350 120.00
anglep 23 37 37 0.400 103.50
anglep 1 38 22 0.450 117.20
anglep 2 38 22 0.550 137.00
anglep 5 38 22 0.360 146.00
anglep 5 38 38 0.360 146.00
angle 1 39 1 0.630 108.60 111.20 115.40
angle 1 39 48 0.500 109.47
angle 48 39 48 0.500 104.50
anglep 2 40 2 0.430 124.00 124.00 0.00
anglep 2 40 23 0.360 118.00
anglep 2 40 37 0.430 124.00 124.00 0.00
anglep 23 40 37 0.360 113.00
anglep 1 41 2 0.770 113.60
anglep 1 41 20 0.350 124.20
anglep 2 41 2 0.870 113.95
anglep 2 41 20 0.350 122.20
anglep 2 41 28 0.360 109.00
anglep 20 41 28 0.360 128.80
angle 2 42 2 0.680 98.50
angle 1 43 7 0.570 120.40
angle 1 43 37 0.380 114.00
angle 7 43 37 0.380 125.00
anglep 1 46 7 0.594 115.83
anglep 2 46 7 0.800 115.00
anglep 7 46 7 0.600 128.60
anglep 7 46 22 0.594 111.00
angle 20 49 20 0.240 131.00
angle 20 49 22 0.350 103.00
anglep 1 50 1 0.450 117.20
anglep 1 50 5 0.360 118.20
anglep 1 50 50 0.550 121.40 122.00 120.00
anglep 5 50 5 0.320 119.00
anglep 5 50 50 0.360 120.00 120.50 0.00
anglep 50 50 50 0.430 120.00
angle 1 70 71 0.800 116.00
angle 1 71 1 0.400 116.60
angle 1 71 5 0.370 116.40
angle 1 71 70 0.520 113.00 116.50 0.00
angle 5 71 5 0.440 122.40
angle 5 71 70 0.360 111.00 117.00 0.00
anglep 1 72 3 0.550 111.00
anglep 1 72 20 0.350 120.00
anglep 2 72 3 0.570 115.00
anglep 2 72 20 0.500 122.50
anglep 3 72 20 0.550 112.50
anglep 3 72 23 0.550 110.00
anglep 20 72 23 0.500 127.50
#########################################
## ##
## Angle Bending Parameters (4-Ring) ##
## ##
#########################################
angle4 1 1 1 0.340 109.47 0.00 109.50
angle4 1 1 1 0.290 0.00 109.51 0.00
angle4 1 1 2 0.360 109.47 109.51 109.50
angle4 1 1 3 0.340 107.80 109.90 111.00
angle4 1 1 6 0.530 107.40
angle4 1 1 8 0.320 108.80
angle4 1 1 9 0.550 106.50
angle4 1 1 15 0.500 106.50 106.50 105.80
angle4 1 1 19 0.300 94.50 0.00 94.50
angle4 1 1 22 0.340 0.00 112.30 112.30
angle4 1 1 31 0.640 92.00
angle4 1 1 37 0.350 110.74
angle4 1 1 39 0.450 108.80
angle4 1 1 43 0.350 110.74
angle4 2 1 2 0.340 109.47 109.51 109.50
angle4 1 2 1 0.220 117.20
angle4 1 2 2 0.340 121.40 122.00 120.00
angle4 2 2 2 0.340 120.00
angle4 1 3 1 0.300 116.60
angle4 1 3 6 0.480 106.50
angle4 1 3 9 0.660 113.00
angle4 1 3 11 0.490 88.00
angle4 22 3 22 0.300 116.60
angle4 1 6 1 0.580 106.80
angle4 1 6 3 0.450 109.90
angle4 1 8 1 0.470 107.70
angle4 1 9 3 0.600 119.80
angle4 1 15 1 0.650 96.50
angle4 1 19 1 0.450 90.50 0.00 90.50
angle4 1 22 22 0.340 0.00 119.30 0.00
angle4 3 22 22 0.340 119.30 119.30 119.30
angle4 22 22 22 0.450 112.50 98.00 0.00
angle4 1 31 1 0.490 88.00
angle4 1 37 37 0.620 106.50
angle4 1 37 43 0.480 99.10
angle4 1 39 1 0.380 107.70
angle4 1 43 37 0.350 114.00
#########################################
## ##
## Angle Bending Parameters (3-Ring) ##
## ##
#########################################
angle3 22 22 22 0.450 55.80 60.00 60.00
angle3 22 22 38 0.450 48.00
angle3 22 22 49 0.560 59.30
angle3 38 22 38 0.450 53.00
angle3 22 38 22 0.400 67.00
angle3 22 38 38 0.550 80.00
angle3 22 49 22 0.620 61.40
###############################
## ##
## Stretch-Bend Parameters ##
## ##
###############################
#########################################################
## ##
## Actual MM2 Stretch-Bend Parameters ##
## ##
## X R-X-R R-X-H H-X-H ##
## ##
## strbnd B 0.120 0.090 0.000 ##
## strbnd C 0.120 0.090 0.000 ##
## strbnd N 0.120 0.090 0.000 ##
## strbnd O 0.120 0.090 0.000 ##
## strbnd Si 0.200 0.060 0.000 ##
## strbnd P 0.200 0.060 0.000 ##
## strbnd S 0.250 -0.400 0.000 ##
## strbnd 3rd Row 0.450 0.000 0.000 ##
## strbnd Ge 0.000 0.000 0.000 ##
## ##
## these force constants are used to couple both ##
## bond length deviations to the angle deviation; ##
## for R-X-H cases, the X-H deviation is set to 0 ##
## ##
#########################################################
strbnd 1 1 1 0.120 0.120
strbnd 1 1 2 0.120 0.120
strbnd 1 1 3 0.120 0.120
strbnd 1 1 4 0.120 0.120
strbnd 1 1 5 0.090 0.000
strbnd 1 1 6 0.120 0.120
strbnd 1 1 8 0.120 0.120
strbnd 1 1 9 0.120 0.120
strbnd 1 1 11 0.120 0.120
strbnd 1 1 12 0.120 0.120
strbnd 1 1 13 0.120 0.120
strbnd 1 1 14 0.120 0.120
strbnd 1 1 15 0.120 0.120
strbnd 1 1 16 0.120 0.120
strbnd 1 1 17 0.120 0.120
strbnd 1 1 18 0.120 0.120
strbnd 1 1 19 0.120 0.120
strbnd 1 1 22 0.120 0.120
strbnd 1 1 25 0.120 0.120
strbnd 1 1 29 0.120 0.120
strbnd 1 1 31 0.120 0.120
strbnd 1 1 32 0.120 0.120
strbnd 1 1 33 0.120 0.120
strbnd 1 1 34 0.120 0.120
strbnd 1 1 35 0.120 0.120
strbnd 1 1 36 0.090 0.000
strbnd 1 1 37 0.120 0.120
strbnd 1 1 39 0.120 0.120
strbnd 1 1 41 0.120 0.120
strbnd 1 1 43 0.120 0.120
strbnd 1 1 46 0.120 0.120
strbnd 1 1 50 0.120 0.120
strbnd 1 1 70 0.120 0.120
strbnd 1 1 71 0.120 0.120
strbnd 2 1 2 0.120 0.120
strbnd 2 1 3 0.120 0.120
strbnd 2 1 4 0.120 0.120
strbnd 2 1 5 0.090 0.000
strbnd 2 1 6 0.120 0.120
strbnd 2 1 8 0.120 0.120
strbnd 2 1 9 0.120 0.120
strbnd 2 1 11 0.120 0.120
strbnd 2 1 12 0.120 0.120
strbnd 2 1 15 0.120 0.120
strbnd 2 1 16 0.120 0.120
strbnd 2 1 19 0.120 0.120
strbnd 2 1 22 0.120 0.120
strbnd 2 1 36 0.090 0.000
strbnd 2 1 37 0.120 0.120
strbnd 2 1 39 0.120 0.120
strbnd 2 1 43 0.120 0.120
strbnd 3 1 3 0.120 0.120
strbnd 3 1 5 0.090 0.000
strbnd 3 1 6 0.120 0.120
strbnd 3 1 8 0.120 0.120
strbnd 3 1 9 0.120 0.120
strbnd 3 1 11 0.120 0.120
strbnd 3 1 12 0.120 0.120
strbnd 3 1 13 0.120 0.120
strbnd 3 1 14 0.120 0.120
strbnd 3 1 15 0.120 0.120
strbnd 3 1 16 0.120 0.120
strbnd 3 1 36 0.090 0.000
strbnd 4 1 4 0.120 0.120
strbnd 4 1 5 0.090 0.000
strbnd 5 1 6 0.000 0.090
strbnd 5 1 8 0.000 0.090
strbnd 5 1 9 0.000 0.090
strbnd 5 1 11 0.000 0.090
strbnd 5 1 12 0.000 0.090
strbnd 5 1 13 0.000 0.090
strbnd 5 1 14 0.000 0.090
strbnd 5 1 15 0.000 0.090
strbnd 5 1 16 0.000 0.090
strbnd 5 1 17 0.000 0.090
strbnd 5 1 18 0.000 0.090
strbnd 5 1 19 0.000 0.090
strbnd 5 1 22 0.000 0.090
strbnd 5 1 25 0.000 0.090
strbnd 5 1 29 0.000 0.090
strbnd 5 1 31 0.000 0.090
strbnd 5 1 32 0.000 0.090
strbnd 5 1 33 0.000 0.090
strbnd 5 1 34 0.000 0.090
strbnd 5 1 35 0.000 0.090
strbnd 5 1 37 0.000 0.090
strbnd 5 1 39 0.000 0.090
strbnd 5 1 41 0.000 0.090
strbnd 5 1 43 0.000 0.090
strbnd 5 1 46 0.000 0.090
strbnd 5 1 50 0.000 0.090
strbnd 5 1 70 0.000 0.090
strbnd 5 1 71 0.000 0.090
strbnd 5 1 72 0.000 0.090
strbnd 6 1 6 0.120 0.120
strbnd 6 1 12 0.120 0.120
strbnd 6 1 71 0.120 0.120
strbnd 8 1 8 0.120 0.120
strbnd 8 1 39 0.120 0.120
strbnd 9 1 15 0.120 0.120
strbnd 9 1 36 0.090 0.000
strbnd 11 1 11 0.120 0.120
strbnd 11 1 12 0.120 0.120
strbnd 11 1 13 0.120 0.120
strbnd 12 1 12 0.120 0.120
strbnd 12 1 13 0.120 0.120
strbnd 13 1 13 0.120 0.120
strbnd 15 1 15 0.120 0.120