Mercurial > repos > marcel > caddsuite_linux_x86_64
diff CADDSuite-1.0/data/OpenBabel/mm2.prm @ 14:55c32b55c2c2
Uploaded Version 1.1
| author | marcel |
|---|---|
| date | Thu, 12 Jan 2012 11:00:43 -0500 |
| parents | |
| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/CADDSuite-1.0/data/OpenBabel/mm2.prm Thu Jan 12 11:00:43 2012 -0500 @@ -0,0 +1,2028 @@ + + ############################## + ## ## + ## Force Field Definition ## + ## ## + ############################## + + +forcefield MM2-1991 + +bondunit 71.94 +bond-cubic -2.0 +bond-quartic 1.25 !! keeps Ebond positive; not in "real" MM2 +angleunit 0.02191418 +angle-sextic 0.00000007 +strbndunit 2.51118 +mm2-strbnd +opbendunit 0.02191418 +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 +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 1.900 0.044 +vdw 2 1.940 0.044 +vdw 3 1.940 0.044 +vdw 4 1.940 0.044 +vdw 5 1.500 0.047 0.915 +vdw 6 1.740 0.050 +vdw 7 1.740 0.066 +vdw 8 1.820 0.055 +vdw 9 1.820 0.055 +vdw 10 1.820 0.055 +vdw 11 1.650 0.078 +vdw 12 2.030 0.240 +vdw 13 2.180 0.320 +vdw 14 2.320 0.424 +vdw 15 2.110 0.202 +vdw 16 2.110 0.202 +vdw 17 2.110 0.202 +vdw 18 2.110 0.202 +vdw 19 2.250 0.140 +vdw 20 1.200 0.016 +vdw 21 0.950 0.036 +vdw 22 1.900 0.044 +vdw 23 1.050 0.034 +vdw 24 0.900 0.015 +vdw 25 2.180 0.168 +vdw 26 1.980 0.034 +vdw 27 1.980 0.034 +vdw 28 0.900 0.015 +vdw 29 1.940 0.044 +vdw 30 1.940 0.044 +vdw 31 2.400 0.200 +vdw 32 2.550 0.270 +vdw 33 2.700 0.340 +vdw 34 2.250 0.276 +vdw 35 2.400 0.368 +vdw 36 1.497 0.047 0.915 +vdw 37 1.820 0.055 +vdw 38 1.940 0.044 +vdw 39 1.820 0.055 +vdw 40 1.820 0.055 +vdw 41 1.740 0.050 +vdw 42 2.110 0.202 +vdw 43 1.820 0.055 +vdw 44 0.000 0.000 +vdw 45 1.820 0.055 +vdw 46 1.820 0.055 +vdw 47 1.740 0.050 +vdw 48 0.900 0.015 +vdw 49 1.740 0.050 +vdw 50 1.940 0.044 +vdw 51 1.530 0.026 +vdw 52 1.600 0.090 +vdw 53 1.990 0.268 +vdw 54 2.150 0.358 +vdw 55 2.280 0.495 +vdw 59 2.200 0.015 +vdw 60 2.200 0.168 +vdw 61 2.200 0.020 +vdw 62 2.200 0.020 +vdw 63 2.200 0.020 +vdw 64 2.200 0.020 +vdw 65 2.200 0.020 +vdw 66 2.200 0.020 +vdw 69 1.820 0.059 +vdw 70 1.740 0.066 +vdw 71 1.940 0.056 +vdw 72 1.820 0.055 +vdw 73 1.820 0.055 +vdw 74 1.820 0.055 +vdw 75 1.820 0.055 + + + ##################################### + ## ## + ## Van der Waals Pair Parameters ## + ## ## + ##################################### + + +vdwpr 1 5 3.340 0.046 +vdwpr 1 36 3.337 0.046 +vdwpr 2 21 2.340 1.100 +vdwpr 2 23 2.340 0.400 +vdwpr 2 24 2.340 1.000 +vdwpr 2 28 2.340 1.000 +vdwpr 6 21 1.830 1.300 +vdwpr 6 23 1.830 0.600 +vdwpr 6 24 2.140 2.200 +vdwpr 6 28 2.140 2.400 +vdwpr 7 21 2.140 2.950 +vdwpr 7 23 2.140 0.400 +vdwpr 7 24 2.030 3.000 +vdwpr 7 28 2.030 3.000 +vdwpr 8 21 2.220 2.000 +vdwpr 8 23 2.220 0.400 +vdwpr 8 24 2.220 1.400 +vdwpr 8 28 2.220 1.000 +vdwpr 11 21 2.050 0.800 +vdwpr 11 23 2.050 0.200 +vdwpr 11 24 2.050 0.600 +vdwpr 11 28 2.050 0.400 +vdwpr 12 21 2.430 3.600 +vdwpr 12 23 2.430 0.200 +vdwpr 12 24 2.430 0.600 +vdwpr 12 28 2.430 0.400 +vdwpr 13 21 2.580 0.800 +vdwpr 13 23 2.580 0.200 +vdwpr 13 24 2.580 0.600 +vdwpr 13 28 2.580 0.400 +vdwpr 14 21 2.720 0.600 +vdwpr 14 23 2.720 0.400 +vdwpr 14 24 2.720 0.400 +vdwpr 14 28 2.720 0.200 +vdwpr 15 21 2.510 0.400 +vdwpr 15 23 2.510 0.200 +vdwpr 15 24 2.510 0.400 +vdwpr 15 28 2.510 0.200 + + + ################################## + ## ## + ## Bond Stretching Parameters ## + ## ## + ################################## + + +bond 1 1 4.400 1.523 +bond 1 2 4.400 1.497 +bond 1 3 4.400 1.509 +bond 1 4 5.200 1.470 +bond 1 5 4.600 1.113 +bond 1 6 5.360 1.402 +bond 1 8 5.100 1.438 +bond 1 9 3.520 1.437 +bond 1 11 5.100 1.392 +bond 1 12 3.230 1.795 +bond 1 13 2.300 1.949 +bond 1 14 2.200 2.149 +bond 1 15 3.213 1.815 +bond 1 16 3.213 1.816 +bond 1 17 3.213 1.805 +bond 1 18 3.213 1.784 +bond 1 19 2.970 1.880 +bond 1 22 4.400 1.502 +bond 1 25 2.910 1.856 +bond 1 29 4.400 1.497 +bond 1 31 2.700 1.950 +bond 1 32 2.124 2.147 +bond 1 33 1.900 2.242 +bond 1 34 2.680 1.948 +bond 1 35 2.700 2.140 +bond 1 36 4.600 1.108 +bond 1 37 3.950 1.470 +bond 1 38 4.400 1.497 +bond 1 39 5.100 1.499 +bond 1 41 5.360 1.414 +bond 1 43 3.950 1.488 +bond 1 46 7.000 1.498 +bond 1 50 4.400 1.497 +bond 1 70 3.000 1.480 +bond 1 71 4.400 1.509 +bond 1 72 3.950 1.470 +bond 2 2 9.600 1.337 +bond 2 3 9.600 1.351 +bond 2 4 9.900 1.313 +bond 2 5 4.600 1.101 +bond 2 6 6.000 1.355 +bond 2 8 6.320 1.377 +bond 2 9 5.000 1.410 +bond 2 11 5.400 1.320 +bond 2 12 3.400 1.719 +bond 2 13 2.500 1.881 +bond 2 14 2.480 2.075 +bond 2 19 3.500 1.865 +bond 2 22 4.400 1.467 +bond 2 25 2.910 1.828 +bond 2 37 11.090 1.260 +bond 2 38 9.600 1.336 +bond 2 40 11.090 1.266 +bond 2 41 10.000 1.225 +bond 2 42 6.471 1.459 +bond 2 46 5.050 1.463 +bond 2 72 11.090 1.260 +bond 3 3 9.600 1.415 +bond 3 5 4.600 1.113 +bond 3 6 5.050 1.338 +bond 3 7 10.800 1.208 +bond 3 9 6.400 1.385 +bond 3 22 4.400 1.447 +bond 3 36 4.600 1.130 +bond 3 72 11.090 1.280 +bond 4 4 15.600 1.212 +bond 4 5 5.900 1.090 +bond 4 10 17.730 1.158 +bond 5 15 3.800 1.345 +bond 5 16 3.800 1.346 +bond 5 17 3.800 1.346 +bond 5 18 3.800 1.346 +bond 5 19 2.720 1.489 +bond 5 22 4.600 1.086 +bond 5 25 3.330 1.437 +bond 5 29 4.600 1.101 +bond 5 31 2.570 1.530 +bond 5 32 2.229 1.696 +bond 5 33 1.894 1.775 +bond 5 34 3.170 1.472 +bond 5 35 2.850 1.670 +bond 5 38 4.600 1.072 +bond 5 71 4.600 1.113 +bond 6 6 3.950 1.428 +bond 6 19 5.500 1.626 +bond 6 20 4.600 0.600 +bond 6 21 4.600 0.942 +bond 6 24 7.200 0.972 +bond 6 25 2.900 1.615 +bond 6 28 7.200 0.972 +bond 7 17 5.000 1.480 +bond 7 18 8.412 1.450 +bond 7 43 10.800 1.268 +bond 7 46 7.500 1.220 +bond 8 8 5.600 1.381 +bond 8 20 6.100 0.600 +bond 8 23 6.100 1.020 +bond 9 18 6.100 1.660 +bond 9 28 5.900 1.022 +bond 15 15 3.100 2.024 +bond 19 19 1.850 2.332 +bond 19 22 3.500 1.860 +bond 20 37 6.100 0.600 +bond 20 41 4.600 0.600 +bond 20 72 6.100 0.600 +bond 22 22 4.400 1.474 +bond 22 38 4.400 1.488 +bond 22 46 4.350 1.477 +bond 23 37 5.240 1.022 +bond 23 40 6.100 1.050 +bond 23 72 5.240 1.022 +bond 28 41 7.200 0.972 +bond 33 33 0.980 2.891 +bond 37 37 10.720 1.248 +bond 37 40 11.000 1.230 +bond 37 43 10.720 1.257 +bond 38 38 9.600 1.303 +bond 39 48 6.100 1.045 +bond 50 50 8.065 1.392 +bond 70 71 10.000 1.236 + + + ########################################### + ## ## + ## Bond Stretching Parameters (4-Ring) ## + ## ## + ########################################### + + +bond4 22 22 4.400 1.528 + + + ########################################### + ## ## + ## Bond Stretching Parameters (3-Ring) ## + ## ## + ########################################### + + +bond3 22 22 4.400 1.503 +bond3 22 49 5.360 1.435 + + + ################################ + ## ## + ## Angle Bending Parameters ## + ## ## + ################################ + + +angle 1 1 1 0.450 109.470 109.510 109.500 +angle 1 1 2 0.450 109.470 109.510 109.500 +angle 1 1 3 0.450 107.800 109.900 110.000 +angle 1 1 4 0.450 109.470 112.400 109.000 +angle 1 1 5 0.360 109.390 109.410 110.000 +angle 1 1 6 0.700 107.500 107.700 107.400 +angle 1 1 8 0.570 109.470 108.800 109.500 +angle 1 1 9 0.500 109.280 110.780 109.280 +angle 1 1 11 0.650 109.500 107.500 109.500 +angle 1 1 12 0.560 108.200 0.000 0.000 +angle 1 1 13 0.630 108.200 0.000 0.000 +angle 1 1 14 0.490 108.900 0.000 0.000 +angle 1 1 15 0.550 109.000 107.000 106.500 +angle 1 1 16 0.420 107.800 0.000 0.000 +angle 1 1 17 0.420 106.000 0.000 0.000 +angle 1 1 18 0.420 102.000 0.000 0.000 +angle 1 1 19 0.400 109.000 110.900 112.700 +angle 1 1 22 0.450 112.400 112.400 112.400 +angle 1 1 25 0.480 111.500 0.000 0.000 +angle 1 1 29 0.450 110.000 0.000 0.000 +angle 1 1 31 0.640 110.500 0.000 0.000 +angle 1 1 32 0.560 110.200 0.000 0.000 +angle 1 1 33 0.300 110.200 0.000 0.000 +angle 1 1 34 0.500 108.200 0.000 0.000 +angle 1 1 35 0.450 108.200 0.000 0.000 +angle 1 1 36 0.360 109.390 109.410 110.000 +angle 1 1 37 0.380 110.740 0.000 0.000 +angle 1 1 39 0.570 103.500 102.700 103.900 +angle 1 1 41 0.700 107.500 0.000 0.000 +angle 1 1 43 0.380 104.640 0.000 0.000 +angle 1 1 46 0.600 106.000 106.800 106.800 +angle 1 1 50 0.450 109.470 109.510 109.500 +angle 1 1 70 0.700 104.000 0.000 0.000 +angle 1 1 71 0.450 107.800 109.900 110.000 +angle 2 1 2 0.450 109.470 109.510 109.500 +angle 2 1 3 0.470 109.470 110.510 110.200 +angle 2 1 4 0.470 109.470 110.510 110.200 +angle 2 1 5 0.360 109.390 109.410 110.000 +angle 2 1 6 0.700 109.500 0.000 0.000 +angle 2 1 8 1.045 110.740 0.000 0.000 +angle 2 1 9 0.500 109.800 0.000 0.000 +angle 2 1 11 0.650 109.000 0.000 0.000 +angle 2 1 12 0.560 109.500 0.000 0.000 +angle 2 1 15 0.420 107.800 107.800 109.500 +angle 2 1 16 0.420 107.800 0.000 0.000 +angle 2 1 19 0.500 109.500 110.500 113.000 +angle 2 1 22 0.450 112.400 0.000 0.000 +angle 2 1 36 0.360 109.390 109.410 110.000 +angle 2 1 37 0.380 110.510 0.000 0.000 +angle 2 1 39 1.045 110.740 0.000 0.000 +angle 2 1 43 0.380 110.510 0.000 0.000 +angle 3 1 3 0.470 109.470 110.510 110.200 +angle 3 1 5 0.370 107.900 108.800 109.470 +angle 3 1 6 0.700 109.500 0.000 0.000 +angle 3 1 8 1.045 110.740 0.000 0.000 +angle 3 1 9 0.820 109.800 111.100 109.800 +angle 3 1 11 0.650 109.200 0.000 0.000 +angle 3 1 12 0.560 109.800 0.000 0.000 +angle 3 1 13 0.630 109.100 0.000 0.000 +angle 3 1 14 0.490 108.900 0.000 0.000 +angle 3 1 15 0.420 107.800 0.000 0.000 +angle 3 1 16 0.420 107.800 0.000 0.000 +angle 3 1 36 0.370 108.800 108.800 109.470 +angle 4 1 4 0.470 109.470 110.510 110.200 +angle 4 1 5 0.360 109.390 109.410 110.000 +angle 5 1 5 0.320 109.400 109.000 109.470 +angle 5 1 6 0.540 106.700 106.700 106.700 +angle 5 1 8 0.500 108.800 0.000 0.000 +angle 5 1 9 0.420 109.000 0.000 0.000 +angle 5 1 11 0.490 110.500 0.000 0.000 +angle 5 1 12 0.530 106.900 0.000 0.000 +angle 5 1 13 0.440 106.500 0.000 0.000 +angle 5 1 14 0.540 106.400 0.000 0.000 +angle 5 1 15 0.360 112.000 112.000 109.300 +angle 5 1 16 0.300 108.200 0.000 0.000 +angle 5 1 17 0.384 108.600 0.000 0.000 +angle 5 1 18 0.384 108.600 0.000 0.000 +angle 5 1 19 0.320 108.600 110.800 107.000 +angle 5 1 22 0.360 109.410 109.410 109.410 +angle 5 1 25 0.360 111.000 0.000 0.000 +angle 5 1 29 0.360 110.000 0.000 0.000 +angle 5 1 31 0.449 110.400 0.000 0.000 +angle 5 1 32 0.350 112.000 0.000 0.000 +angle 5 1 33 0.100 109.500 0.000 0.000 +angle 5 1 34 0.330 110.500 0.000 0.000 +angle 5 1 35 0.300 110.500 0.000 0.000 +angle 5 1 36 0.320 109.400 109.000 109.470 +angle 5 1 37 0.480 107.500 0.000 0.000 +angle 5 1 39 0.500 108.800 0.000 0.000 +angle 5 1 41 0.540 106.700 0.000 0.000 +angle 5 1 43 0.480 107.500 0.000 0.000 +angle 5 1 46 0.480 109.000 0.000 0.000 +angle 5 1 50 0.360 109.390 109.410 110.000 +angle 5 1 70 0.350 102.800 0.000 0.000 +angle 5 1 71 0.370 107.900 108.800 109.500 +angle 5 1 72 0.480 107.500 0.000 0.000 +angle 6 1 6 0.460 99.900 97.000 102.200 +angle 6 1 12 0.560 108.500 0.000 0.000 +angle 6 1 71 0.700 103.000 0.000 0.000 +angle 8 1 8 1.045 110.740 0.000 0.000 +angle 8 1 39 1.045 110.740 0.000 0.000 +angle 9 1 15 0.580 107.000 108.000 114.800 +angle 9 1 36 0.420 109.000 0.000 0.000 +angle 11 1 11 1.070 107.100 0.000 0.000 +angle 11 1 12 1.075 110.400 0.000 0.000 +angle 11 1 13 1.024 109.400 0.000 0.000 +angle 12 1 12 1.080 111.700 0.000 0.000 +angle 12 1 13 1.030 110.700 0.000 0.000 +angle 13 1 13 0.980 109.700 0.000 0.000 +angle 15 1 15 0.420 116.200 0.000 0.000 +angle 19 1 19 0.400 115.500 0.000 0.000 +angle 22 1 22 0.450 112.000 0.000 105.000 +angle 22 1 37 0.380 110.200 0.000 0.000 +angle 22 1 43 0.380 110.200 0.000 0.000 +angle 36 1 36 0.320 109.400 109.000 109.470 +angle 36 1 50 0.360 109.390 109.410 110.000 +angle 50 1 50 0.450 109.470 109.510 109.500 +angle 1 2 1 0.450 117.200 0.000 0.000 +angle 1 2 2 0.550 121.400 122.000 0.000 +angle 1 2 3 0.380 121.000 0.000 0.000 +angle 1 2 4 0.470 122.000 0.000 0.000 +angle 1 2 5 0.360 118.200 0.000 0.000 +angle 1 2 6 0.500 120.000 0.000 0.000 +angle 1 2 19 0.400 120.000 0.000 0.000 +angle 1 2 37 0.550 115.100 125.300 0.000 +angle 2 2 2 0.430 120.000 0.000 0.000 +angle 2 2 3 0.600 114.600 117.600 0.000 +angle 2 2 5 0.360 120.000 120.500 0.000 +angle 2 2 6 0.700 124.300 0.000 0.000 +angle 2 2 8 0.616 123.000 124.000 0.000 +angle 2 2 9 0.500 118.000 0.000 0.000 +angle 2 2 11 0.650 121.000 0.000 0.000 +angle 2 2 12 0.550 118.800 0.000 0.000 +angle 2 2 13 0.450 118.100 0.000 0.000 +angle 2 2 14 0.410 118.800 0.000 0.000 +angle 2 2 19 0.400 122.500 120.500 0.000 +angle 2 2 22 0.550 121.000 0.000 0.000 +angle 2 2 25 0.380 120.000 0.000 0.000 +angle 2 2 37 0.430 120.000 123.500 0.000 +angle 2 2 40 0.430 120.000 119.000 0.000 +angle 2 2 41 0.600 120.000 118.100 0.000 +angle 2 2 42 0.380 119.000 0.000 0.000 +angle 2 2 46 0.600 113.500 0.000 0.000 +angle 2 2 72 0.430 120.000 123.500 0.000 +angle 3 2 5 0.240 120.000 0.000 0.000 +angle 4 2 5 0.360 121.100 121.600 0.000 +angle 5 2 5 0.320 119.000 0.000 0.000 +angle 5 2 6 0.540 116.400 0.000 0.000 +angle 5 2 8 0.540 119.000 0.000 0.000 +angle 5 2 9 0.300 109.000 0.000 0.000 +angle 5 2 11 0.450 120.000 0.000 0.000 +angle 5 2 12 0.450 112.600 0.000 0.000 +angle 5 2 13 0.460 112.100 0.000 0.000 +angle 5 2 14 0.450 112.600 0.000 0.000 +angle 5 2 19 0.240 118.400 0.000 0.000 +angle 5 2 22 0.360 118.200 0.000 0.000 +angle 5 2 37 0.360 116.500 120.500 0.000 +angle 5 2 38 0.360 120.000 0.000 0.000 +angle 5 2 40 0.400 113.500 0.000 0.000 +angle 5 2 41 0.450 108.000 0.000 0.000 +angle 5 2 42 0.400 120.000 0.000 0.000 +angle 5 2 46 0.260 119.000 0.000 0.000 +angle 5 2 72 0.360 116.500 120.500 0.000 +angle 9 2 9 0.400 120.000 0.000 0.000 +angle 12 2 41 0.500 105.000 0.000 0.000 +angle 13 2 41 0.500 104.000 0.000 0.000 +angle 14 2 41 0.500 107.000 0.000 0.000 +angle 19 2 19 0.400 120.000 0.000 0.000 +angle 37 2 37 0.400 120.000 127.000 0.000 +angle 37 2 40 0.400 126.000 126.000 0.000 +angle 1 3 1 0.400 116.600 0.000 0.000 +angle 1 3 2 0.400 115.000 0.000 0.000 +angle 1 3 3 0.600 114.000 0.000 0.000 +angle 1 3 5 0.370 116.400 0.000 0.000 +angle 1 3 6 0.650 107.100 0.000 0.000 +angle 1 3 7 0.460 122.500 0.000 0.000 +angle 1 3 9 0.660 116.500 0.000 0.000 +angle 1 3 72 0.550 116.800 0.000 0.000 +angle 2 3 2 0.600 112.000 0.000 0.000 +angle 2 3 3 0.480 120.000 0.000 0.000 +angle 2 3 5 0.400 113.500 0.000 0.000 +angle 2 3 6 0.700 124.300 0.000 0.000 +angle 2 3 7 0.460 123.000 0.000 0.000 +angle 2 3 9 99.000 120.000 0.000 0.000 +angle 2 3 72 0.690 120.400 0.000 0.000 +angle 3 3 5 0.400 112.000 0.000 0.000 +angle 3 3 7 0.430 119.000 0.000 0.000 +angle 3 3 36 0.400 112.500 0.000 0.000 +angle 5 3 5 0.360 118.200 0.000 0.000 +angle 5 3 6 0.650 105.900 0.000 0.000 +angle 5 3 7 0.370 120.300 0.000 0.000 +angle 5 3 9 0.300 109.000 0.000 0.000 +angle 5 3 72 0.660 119.500 0.000 0.000 +angle 6 3 7 0.800 122.000 0.000 0.000 +angle 7 3 9 0.670 124.300 0.000 0.000 +angle 7 3 22 0.460 122.500 0.000 0.000 +angle 7 3 36 0.370 120.000 0.000 0.000 +angle 9 3 9 0.500 120.000 0.000 0.000 +angle 1 4 4 0.200 180.000 0.000 0.000 +angle 1 4 10 0.325 180.000 0.000 0.000 +angle 2 4 2 0.400 180.000 0.000 0.000 +angle 2 4 4 0.470 180.000 0.000 0.000 +angle 4 4 5 0.360 180.000 0.000 0.000 +angle 1 6 1 0.770 106.800 0.000 0.000 +angle 1 6 2 0.770 110.800 0.000 0.000 +angle 1 6 3 0.600 109.900 0.000 0.000 +angle 1 6 6 0.635 98.700 0.000 0.000 +angle 1 6 19 0.400 114.600 0.000 0.000 +angle 1 6 20 0.350 105.160 0.000 0.000 +angle 1 6 21 0.350 106.900 0.000 0.000 +angle 1 6 25 0.770 116.000 0.000 0.000 +angle 2 6 20 0.350 103.260 0.000 0.000 +angle 2 6 25 0.800 118.000 0.000 0.000 +angle 2 6 28 0.350 108.000 0.000 0.000 +angle 3 6 20 0.350 105.160 0.000 0.000 +angle 3 6 24 0.300 106.100 0.000 0.000 +angle 6 6 20 0.350 103.260 0.000 0.000 +angle 6 6 21 0.511 98.440 0.000 0.000 +angle 19 6 19 0.150 145.700 0.000 0.000 +angle 19 6 20 0.350 97.500 0.000 0.000 +angle 20 6 20 0.240 131.000 0.000 0.000 +angle 20 6 21 0.240 101.010 0.000 0.000 +angle 20 6 24 0.240 101.000 0.000 0.000 +angle 20 6 25 0.350 105.000 0.000 0.000 +angle 20 6 28 0.240 101.100 0.000 0.000 +angle 21 6 21 0.400 104.500 0.000 0.000 +angle 21 6 21 0.630 105.000 0.000 0.000 +angle 1 8 1 0.630 107.700 0.000 0.000 +angle 1 8 2 0.698 107.000 0.000 0.000 +angle 1 8 8 0.740 105.500 0.000 0.000 +angle 1 8 20 0.500 109.200 0.000 0.000 +angle 1 8 23 0.500 109.470 0.000 0.000 +angle 2 8 20 0.350 87.000 0.000 0.000 +angle 2 8 23 0.527 109.500 0.000 0.000 +angle 8 8 20 0.350 109.000 0.000 0.000 +angle 8 8 23 0.430 103.200 0.000 0.000 +angle 20 8 20 0.587 106.820 0.000 0.000 +angle 20 8 23 0.500 108.000 0.000 0.000 +angle 23 8 23 0.500 104.500 0.000 0.000 +angle 1 9 1 0.760 126.000 0.000 0.000 +angle 1 9 2 0.630 119.900 0.000 0.000 +angle 1 9 3 0.760 119.900 0.000 0.000 +angle 1 9 18 0.300 110.000 0.000 0.000 +angle 1 9 28 0.440 124.000 0.000 0.000 +angle 2 9 2 0.400 107.000 0.000 0.000 +angle 2 9 3 0.600 115.000 0.000 0.000 +angle 2 9 28 0.500 110.000 0.000 0.000 +angle 3 9 3 0.500 125.000 0.000 0.000 +angle 3 9 28 0.420 119.000 0.000 0.000 +angle 18 9 28 0.300 122.000 0.000 0.000 +angle 28 9 28 0.320 123.000 0.000 0.000 +angle 1 15 1 0.720 96.300 0.000 0.000 +angle 1 15 5 0.480 96.000 0.000 0.000 +angle 1 15 15 1.168 102.900 0.000 0.000 +angle 5 15 15 0.400 91.200 0.000 0.000 +angle 1 16 1 0.500 94.300 0.000 0.000 +angle 1 16 5 0.400 94.000 0.000 0.000 +angle 1 17 1 0.720 93.000 0.000 0.000 +angle 1 17 7 0.597 106.000 0.000 0.000 +angle 1 18 1 0.720 102.000 0.000 0.000 +angle 1 18 7 0.597 107.700 0.000 0.000 +angle 1 18 9 0.800 103.000 0.000 0.000 +angle 5 18 7 0.560 101.500 0.000 0.000 +angle 5 18 9 0.600 98.000 0.000 0.000 +angle 7 18 7 0.900 116.600 0.000 0.000 +angle 7 18 9 1.700 108.000 0.000 0.000 +angle 1 19 1 0.480 110.800 110.400 108.500 +angle 1 19 2 0.400 110.200 0.000 0.000 +angle 1 19 5 0.460 109.300 107.000 110.200 +angle 1 19 6 0.350 108.500 0.000 0.000 +angle 1 19 19 0.750 110.000 0.000 0.000 +angle 2 19 2 0.600 109.500 0.000 0.000 +angle 2 19 5 0.240 109.500 0.000 0.000 +angle 2 19 19 0.400 110.200 0.000 0.000 +angle 5 19 5 0.380 104.500 108.700 109.500 +angle 5 19 6 0.350 109.500 0.000 0.000 +angle 5 19 19 0.378 111.000 111.000 111.000 +angle 5 19 22 0.460 110.200 0.000 0.000 +angle 6 19 6 0.450 113.500 0.000 0.000 +angle 19 19 19 0.350 111.300 110.800 110.000 +angle 1 22 1 0.450 120.000 0.000 0.000 +angle 1 22 5 0.360 123.500 0.000 0.000 +angle 1 22 22 0.600 118.200 118.200 0.000 +angle 1 22 49 0.560 115.000 0.000 0.000 +angle 2 22 2 0.450 120.000 0.000 0.000 +angle 2 22 5 0.360 123.500 0.000 0.000 +angle 2 22 22 0.600 118.200 0.000 0.000 +angle 2 22 49 0.560 115.000 0.000 0.000 +angle 3 22 5 0.360 123.500 123.500 123.500 +angle 5 22 5 0.320 120.600 0.000 0.000 +angle 5 22 19 0.240 123.500 0.000 0.000 +angle 5 22 22 0.360 124.500 119.700 0.000 +angle 5 22 38 0.360 124.500 119.700 0.000 +angle 5 22 46 0.050 114.000 0.000 0.000 +angle 5 22 49 0.430 113.000 0.000 0.000 +angle 19 22 22 0.530 117.500 0.000 0.000 +angle 22 22 22 0.350 119.140 120.700 0.000 +angle 22 22 46 0.700 117.000 117.000 117.000 +angle 1 25 1 0.576 96.000 0.000 0.000 +angle 1 25 2 0.480 92.500 0.000 0.000 +angle 1 25 5 0.480 95.000 0.000 0.000 +angle 2 25 2 0.480 93.200 0.000 0.000 +angle 5 25 5 0.438 93.400 0.000 0.000 +angle 6 25 6 0.450 99.500 0.000 0.000 +angle 1 29 1 0.450 120.000 0.000 0.000 +angle 1 29 5 0.360 120.000 0.000 0.000 +angle 5 29 5 0.320 120.000 0.000 0.000 +angle 1 31 1 0.490 110.000 0.000 0.000 +angle 1 31 5 0.352 109.500 0.000 0.000 +angle 5 31 5 0.216 109.000 0.000 0.000 +angle 1 32 1 0.320 107.000 0.000 0.000 +angle 1 32 5 0.227 110.500 0.000 0.000 +angle 5 32 5 0.132 109.500 0.000 0.000 +angle 1 33 1 0.100 109.500 0.000 0.000 +angle 1 33 5 0.100 109.500 0.000 0.000 +angle 1 33 33 0.100 109.500 0.000 0.000 +angle 5 33 5 0.100 109.500 0.000 0.000 +angle 1 34 1 0.500 94.800 0.000 0.000 +angle 1 34 5 0.430 94.500 0.000 0.000 +angle 1 35 1 0.590 95.050 0.000 0.000 +angle 1 35 5 0.390 94.600 0.000 0.000 +angle 1 37 2 0.550 108.000 0.000 0.000 +angle 1 37 20 0.350 120.000 0.000 0.000 +angle 1 37 37 0.690 106.500 0.000 0.000 +angle 1 37 43 0.570 99.100 0.000 0.000 +angle 2 37 2 0.430 115.000 0.000 0.000 +angle 2 37 20 0.500 122.500 0.000 0.000 +angle 2 37 23 0.500 110.000 0.000 0.000 +angle 2 37 37 0.400 107.500 0.000 0.000 +angle 2 37 40 0.430 115.000 0.000 0.000 +angle 20 37 23 0.500 127.500 0.000 0.000 +angle 20 37 37 0.350 120.000 0.000 0.000 +angle 20 37 40 0.500 122.500 0.000 0.000 +angle 20 37 43 0.350 120.000 0.000 0.000 +angle 23 37 37 0.400 103.500 0.000 0.000 +angle 1 38 22 0.450 117.200 0.000 0.000 +angle 2 38 22 0.550 137.000 0.000 0.000 +angle 5 38 22 0.360 146.000 0.000 0.000 +angle 5 38 38 0.360 146.000 0.000 0.000 +angle 1 39 1 0.630 108.600 111.200 115.400 +angle 1 39 48 0.500 109.470 0.000 0.000 +angle 48 39 48 0.500 104.500 0.000 0.000 +angle 2 40 2 0.430 124.000 124.000 0.000 +angle 2 40 23 0.360 118.000 0.000 0.000 +angle 2 40 37 0.430 124.000 124.000 0.000 +angle 23 40 37 0.360 113.000 0.000 0.000 +angle 1 41 2 0.770 113.600 0.000 0.000 +angle 1 41 20 0.350 124.200 0.000 0.000 +angle 2 41 2 0.870 113.950 0.000 0.000 +angle 2 41 20 0.350 122.200 0.000 0.000 +angle 2 41 28 0.360 109.000 0.000 0.000 +angle 20 41 28 0.360 128.800 0.000 0.000 +angle 2 42 2 0.680 98.500 0.000 0.000 +angle 1 43 7 0.570 120.400 0.000 0.000 +angle 1 43 37 0.380 114.000 0.000 0.000 +angle 7 43 37 0.380 125.000 0.000 0.000 +angle 1 46 7 0.594 115.830 0.000 0.000 +angle 2 46 7 0.800 115.000 0.000 0.000 +angle 7 46 7 0.600 128.600 0.000 0.000 +angle 7 46 22 0.594 111.000 0.000 0.000 +angle 20 49 20 0.240 131.000 0.000 0.000 +angle 20 49 22 0.350 103.000 0.000 0.000 +angle 1 50 1 0.450 117.200 0.000 0.000 +angle 1 50 5 0.360 118.200 0.000 0.000 +angle 1 50 50 0.550 121.400 122.000 120.000 +angle 5 50 5 0.320 119.000 0.000 0.000 +angle 5 50 50 0.360 120.000 120.500 0.000 +angle 50 50 50 0.430 120.000 0.000 0.000 +angle 1 70 71 0.800 116.000 0.000 0.000 +angle 1 71 1 0.400 116.600 0.000 0.000 +angle 1 71 5 0.370 116.400 0.000 0.000 +angle 1 71 70 0.520 113.000 116.500 0.000 +angle 5 71 5 0.440 122.400 0.000 0.000 +angle 5 71 70 0.360 111.000 117.000 0.000 +angle 1 72 3 0.550 111.000 0.000 0.000 +angle 1 72 20 0.350 120.000 0.000 0.000 +angle 2 72 3 0.570 115.000 0.000 0.000 +angle 2 72 20 0.500 122.500 0.000 0.000 +angle 3 72 20 0.550 112.500 0.000 0.000 +angle 3 72 23 0.550 110.000 0.000 0.000 +angle 20 72 23 0.500 127.500 0.000 0.000 + + + ######################################### + ## ## + ## Angle Bending Parameters (4-Ring) ## + ## ## + ######################################### + + +angle4 1 1 1 0.340 109.470 0.000 109.500 +angle4 1 1 1 0.290 0.000 109.510 0.000 +angle4 1 1 2 0.360 109.470 109.510 109.500 +angle4 1 1 3 0.340 107.800 109.900 111.000 +angle4 1 1 6 0.530 107.400 0.000 0.000 +angle4 1 1 8 0.320 108.800 0.000 0.000 +angle4 1 1 9 0.550 106.500 0.000 0.000 +angle4 1 1 15 0.500 106.500 106.500 105.800 +angle4 1 1 19 0.300 94.500 0.000 94.500 +angle4 1 1 22 0.340 0.000 112.300 112.300 +angle4 1 1 31 0.640 92.000 0.000 0.000 +angle4 1 1 37 0.350 110.740 0.000 0.000 +angle4 1 1 39 0.450 108.800 0.000 0.000 +angle4 1 1 43 0.350 110.740 0.000 0.000 +angle4 2 1 2 0.340 109.470 109.510 109.500 +angle4 1 2 1 0.220 117.200 0.000 0.000 +angle4 1 2 2 0.340 121.400 122.000 120.000 +angle4 2 2 2 0.340 120.000 0.000 0.000 +angle4 1 3 1 0.300 116.600 0.000 0.000 +angle4 1 3 6 0.480 106.500 0.000 0.000 +angle4 1 3 9 0.660 113.000 0.000 0.000 +angle4 1 3 11 0.490 88.000 0.000 0.000 +angle4 22 3 22 0.300 116.600 0.000 0.000 +angle4 1 6 1 0.580 106.800 0.000 0.000 +angle4 1 6 3 0.450 109.900 0.000 0.000 +angle4 1 8 1 0.470 107.700 0.000 0.000 +angle4 1 9 3 0.600 119.800 0.000 0.000 +angle4 1 15 1 0.650 96.500 0.000 0.000 +angle4 1 19 1 0.450 90.500 0.000 90.500 +angle4 1 22 22 0.340 0.000 119.300 0.000 +angle4 3 22 22 0.340 119.300 119.300 119.300 +angle4 22 22 22 0.450 112.500 98.000 0.000 +angle4 1 31 1 0.490 88.000 0.000 0.000 +angle4 1 37 37 0.620 106.500 0.000 0.000 +angle4 1 37 43 0.480 99.100 0.000 0.000 +angle4 1 39 1 0.380 107.700 0.000 0.000 +angle4 1 43 37 0.350 114.000 0.000 0.000 + + + ######################################### + ## ## + ## Angle Bending Parameters (3-Ring) ## + ## ## + ######################################### + + +angle3 22 22 22 0.450 55.800 60.000 60.000 +angle3 22 22 38 0.450 48.000 0.000 0.000 +angle3 22 22 49 0.560 59.300 0.000 0.000 +angle3 38 22 38 0.450 53.000 0.000 0.000 +angle3 22 38 22 0.400 67.000 0.000 0.000 +angle3 22 38 38 0.550 80.000 0.000 0.000 +angle3 22 49 22 0.620 61.400 0.000 0.000 + + + ############################### + ## ## + ## Stretch-Bend Parameters ## + ## ## + ############################### + + +strbnd 1 0.120 0.090 0.000 +strbnd 2 0.120 0.090 0.000 +strbnd 3 0.120 0.090 0.000 +strbnd 4 0.120 0.090 0.000 +strbnd 6 0.120 0.090 0.000 +strbnd 8 0.120 0.090 0.000 +strbnd 9 0.120 0.090 0.000 +strbnd 15 0.250 -0.400 0.000 +strbnd 16 0.250 -0.400 0.000 +strbnd 17 0.250 -0.400 0.000 +strbnd 18 0.250 -0.400 0.000 +strbnd 19 0.200 0.060 0.000 +strbnd 22 0.120 0.090 0.000 +strbnd 25 0.200 0.060 0.000 +strbnd 26 0.120 0.090 0.000 +strbnd 27 0.120 0.090 0.000 +strbnd 29 0.120 0.090 0.000 +strbnd 30 0.120 0.090 0.000 +strbnd 34 0.450 0.000 0.000 +strbnd 37 0.120 0.090 0.000 +strbnd 38 0.120 0.090 0.000 +strbnd 39 0.120 0.090 0.000 +strbnd 40 0.120 0.090 0.000 +strbnd 41 0.120 0.090 0.000 +strbnd 42 0.250 -0.400 0.000 +strbnd 43 0.120 0.090 0.000 +strbnd 45 0.120 0.090 0.000 +strbnd 46 0.120 0.090 0.000 +strbnd 49 0.120 0.090 0.000 +strbnd 50 0.120 0.090 0.000 +strbnd 60 0.200 0.060 0.000 +strbnd 71 0.120 0.090 0.000 +strbnd 72 0.120 0.090 0.000 + + + #################################### + ## ## + ## Out-of-Plane Bend Parameters ## + ## ## + #################################### + + +opbend 2 1 0.050 +opbend 2 2 0.050 +opbend 2 3 0.050 +opbend 2 4 0.050 +opbend 2 5 0.050 +opbend 2 6 0.050 +opbend 2 7 0.050 +opbend 2 8 0.050 +opbend 2 9 0.050 +opbend 2 11 0.050 +opbend 2 12 0.050 +opbend 2 13 0.050 +opbend 2 14 0.050 +opbend 2 19 0.050 +opbend 2 22 0.050 +opbend 2 25 0.500 +opbend 2 37 0.050 +opbend 2 38 0.050 +opbend 2 40 0.050 +opbend 2 41 0.050 +opbend 2 42 0.050 +opbend 2 46 0.200 +opbend 2 72 0.050 +opbend 3 1 0.800 +opbend 3 2 0.800 +opbend 3 3 0.900 +opbend 3 4 0.800 +opbend 3 5 0.800 +opbend 3 6 0.800 +opbend 3 7 0.800 +opbend 3 8 0.800 +opbend 3 9 0.800 +opbend 3 22 0.800 +opbend 3 36 0.800 +opbend 3 72 0.050 +opbend 9 1 0.050 +opbend 9 2 0.050 +opbend 9 3 0.050 +opbend 9 4 0.050 +opbend 9 6 0.050 +opbend 9 7 0.050 +opbend 9 8 0.050 +opbend 9 9 0.050 +opbend 9 18 0.050 +opbend 9 28 0.010 +opbend 29 1 0.150 +opbend 29 5 0.150 +opbend 30 1 0.050 +opbend 30 5 0.050 +opbend 37 1 0.050 +opbend 37 1 0.050 +opbend 37 2 0.050 +opbend 37 20 0.050 +opbend 37 20 0.050 +opbend 37 23 0.050 +opbend 37 23 0.050 +opbend 37 37 0.050 +opbend 37 37 0.050 +opbend 37 40 0.050 +opbend 37 43 0.050 +opbend 38 2 0.050 +opbend 38 5 0.050 +opbend 38 22 0.050 +opbend 38 38 0.050 +opbend 40 2 0.050 +opbend 40 23 0.050 +opbend 40 37 0.050 +opbend 41 1 0.050 +opbend 41 2 0.050 +opbend 41 20 0.050 +opbend 41 28 0.050 +opbend 43 1 0.050 +opbend 43 7 0.050 +opbend 43 37 0.050 +opbend 46 1 0.200 +opbend 46 2 0.200 +opbend 46 7 0.200 +opbend 46 22 0.200 +opbend 50 1 0.050 +opbend 50 5 0.050 +opbend 50 50 0.050 +opbend 71 1 0.800 +opbend 71 5 0.800 +opbend 71 70 1.569 +opbend 72 1 0.050 +opbend 72 2 0.050 +opbend 72 3 0.050 +opbend 72 20 0.050 +opbend 72 23 0.050 + + + ############################ + ## ## + ## Torsional Parameters ## + ## ## + ############################ + + +torsion 1 1 1 1 0.200 0.0 1 0.270 180.0 2 0.093 0.0 3 +torsion 1 1 1 2 0.170 0.0 1 0.270 180.0 2 0.093 0.0 3 +torsion 1 1 1 3 0.050 0.0 1 0.370 180.0 2 0.000 0.0 3 +torsion 1 1 1 4 0.200 0.0 1 -0.260 180.0 2 0.093 0.0 3 +torsion 1 1 1 5 0.000 0.0 1 0.000 180.0 2 0.267 0.0 3 +torsion 1 1 1 6 0.100 0.0 1 0.100 180.0 2 0.180 0.0 3 +torsion 1 1 1 8 0.100 0.0 1 0.400 180.0 2 0.500 0.0 3 +torsion 1 1 1 9 0.000 0.0 1 0.000 180.0 2 0.400 0.0 3 +torsion 1 1 1 11 0.000 0.0 1 -0.086 180.0 2 0.930 0.0 3 +torsion 1 1 1 12 0.000 0.0 1 -0.250 180.0 2 0.550 0.0 3 +torsion 1 1 1 13 0.000 0.0 1 -0.410 180.0 2 1.060 0.0 3 +torsion 1 1 1 14 0.000 0.0 1 -0.500 180.0 2 0.267 0.0 3 +torsion 1 1 1 15 0.140 0.0 1 0.000 180.0 2 0.000 0.0 3 +torsion 1 1 1 16 0.000 0.0 1 0.000 180.0 2 0.483 0.0 3 +torsion 1 1 1 17 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 +torsion 1 1 1 18 0.200 0.0 1 0.270 180.0 2 0.093 0.0 3 +torsion 1 1 1 19 0.000 0.0 1 0.000 180.0 2 0.500 0.0 3 +torsion 1 1 1 22 0.200 0.0 1 -0.200 180.0 2 0.600 0.0 3 +torsion 1 1 1 25 0.000 0.0 1 0.000 180.0 2 0.400 0.0 3 +torsion 1 1 1 29 0.170 0.0 1 0.270 180.0 2 0.093 0.0 3 +torsion 1 1 1 31 0.000 0.0 1 0.000 180.0 2 -0.065 0.0 3 +torsion 1 1 1 32 -0.083 0.0 1 -0.083 180.0 2 0.050 0.0 3 +torsion 1 1 1 33 0.000 0.0 1 -0.008 180.0 2 0.110 0.0 3 +torsion 1 1 1 34 0.140 0.0 1 0.000 180.0 2 0.100 0.0 3 +torsion 1 1 1 35 0.000 0.0 1 0.200 180.0 2 0.400 0.0 3 +torsion 1 1 1 36 0.000 0.0 1 0.000 180.0 2 0.267 0.0 3 +torsion 1 1 1 37 0.000 0.0 1 0.000 180.0 2 0.100 0.0 3 +torsion 1 1 1 39 0.100 0.0 1 0.400 180.0 2 0.500 0.0 3 +torsion 1 1 1 43 0.000 0.0 1 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0.000 180.0 2 0.000 0.0 3 +torsion 22 22 38 5 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 +torsion 38 22 38 1 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 +torsion 38 22 38 2 0.100 0.0 1 0.000 180.0 2 0.500 0.0 3 +torsion 38 22 38 5 0.000 0.0 1 0.000 180.0 2 0.600 0.0 3 +torsion 5 22 46 7 0.000 0.0 1 1.000 180.0 2 0.000 0.0 3 +torsion 22 22 46 7 0.000 0.0 1 2.000 180.0 2 0.000 0.0 3 +torsion 1 22 49 20 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 +torsion 1 22 49 22 0.000 0.0 1 0.000 180.0 2 1.210 0.0 3 +torsion 2 22 49 20 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 +torsion 2 22 49 22 0.000 0.0 1 0.000 180.0 2 1.210 0.0 3 +torsion 5 22 49 20 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 +torsion 5 22 49 22 0.000 0.0 1 0.000 180.0 2 1.210 0.0 3 +torsion 22 22 49 20 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 +torsion 1 33 33 1 0.000 0.0 1 0.000 180.0 2 0.021 0.0 3 +torsion 1 37 37 1 -1.900 0.0 1 10.000 180.0 2 0.000 0.0 3 +torsion 1 37 37 20 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 +torsion 2 37 37 2 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 +torsion 2 37 37 20 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 +torsion 20 37 37 20 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 +torsion 20 37 37 23 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 +torsion 23 37 37 23 2.400 0.0 1 15.000 180.0 2 0.000 0.0 3 +torsion 2 37 40 2 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 +torsion 2 37 40 23 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 +torsion 20 37 40 2 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 +torsion 20 37 40 23 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 +torsion 1 37 43 1 -1.900 0.0 1 10.000 180.0 2 0.000 0.0 3 +torsion 1 37 43 7 -5.400 0.0 1 10.000 180.0 2 0.000 0.0 3 +torsion 20 37 43 1 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 +torsion 20 37 43 7 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 +torsion 1 38 38 22 -0.100 0.0 1 15.000 180.0 2 0.000 0.0 3 +torsion 5 38 38 5 0.000 0.0 1 15.000 180.0 2 0.000 0.0 3 +torsion 5 38 38 22 0.000 0.0 1 15.000 180.0 2 0.000 0.0 3 +torsion 1 50 50 1 -0.100 0.0 1 9.000 180.0 2 0.000 0.0 3 +torsion 1 50 50 5 0.000 0.0 1 9.000 180.0 2 0.000 0.0 3 +torsion 1 50 50 50 -0.270 0.0 1 9.000 180.0 2 0.000 0.0 3 +torsion 5 50 50 5 0.000 0.0 1 9.000 180.0 2 0.000 0.0 3 +torsion 5 50 50 50 0.000 0.0 1 5.405 180.0 2 -1.060 0.0 3 +torsion 50 50 50 50 -0.930 0.0 1 4.800 180.0 2 0.000 0.0 3 +torsion 1 70 71 1 0.000 0.0 1 10.560 180.0 2 0.000 0.0 3 +torsion 1 70 71 5 0.000 0.0 1 9.070 180.0 2 0.000 0.0 3 + + + ##################################### + ## ## + ## Torsional Parameters (4-Ring) ## + ## ## + ##################################### + + +torsion4 1 1 1 1 0.200 0.0 1 0.270 180.0 2 1.533 0.0 3 +torsion4 1 1 1 2 0.000 0.0 1 0.000 180.0 2 1.900 0.0 3 +torsion4 1 1 1 3 0.200 0.0 1 0.270 180.0 2 1.533 0.0 3 +torsion4 1 1 1 6 0.130 0.0 1 0.000 180.0 2 1.500 0.0 3 +torsion4 1 1 1 8 0.100 0.0 1 0.400 180.0 2 2.500 0.0 3 +torsion4 1 1 1 15 0.000 0.0 1 -0.100 180.0 2 1.100 0.0 3 +torsion4 1 1 1 19 0.100 0.0 1 0.000 180.0 2 0.900 0.0 3 +torsion4 1 1 1 31 0.000 0.0 1 0.000 180.0 2 -0.065 0.0 3 +torsion4 1 1 1 39 0.100 0.0 1 0.400 180.0 2 2.500 0.0 3 +torsion4 2 1 1 2 0.200 0.0 1 0.270 180.0 2 1.530 0.0 3 +torsion4 3 1 1 6 0.100 0.0 1 0.000 180.0 2 1.500 0.0 3 +torsion4 3 1 1 9 0.000 0.0 1 0.000 180.0 2 0.250 0.0 3 +torsion4 22 1 1 22 0.200 0.0 1 0.270 180.0 2 1.533 0.0 3 +torsion4 37 1 1 37 0.000 0.0 1 0.000 180.0 2 1.533 0.0 3 +torsion4 37 1 1 43 0.000 0.0 1 0.000 180.0 2 1.533 0.0 3 +torsion4 1 1 2 1 0.000 0.0 1 0.030 180.0 2 0.900 0.0 3 +torsion4 1 1 2 2 -0.700 0.0 1 0.240 180.0 2 0.060 0.0 3 +torsion4 2 1 2 1 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 +torsion4 2 1 2 2 0.000 0.0 1 0.000 180.0 2 0.600 0.0 3 +torsion4 1 1 3 1 0.550 0.0 1 -0.180 180.0 2 0.400 0.0 3 +torsion4 1 1 3 6 0.100 0.0 1 0.000 180.0 2 1.500 0.0 3 +torsion4 1 1 3 9 0.000 0.0 1 0.000 180.0 2 0.250 0.0 3 +torsion4 1 1 6 1 0.130 0.0 1 0.000 180.0 2 1.500 0.0 3 +torsion4 1 1 6 3 0.100 0.0 1 0.000 180.0 2 1.500 0.0 3 +torsion4 1 1 8 1 -0.200 0.0 1 0.730 180.0 2 2.500 0.0 3 +torsion4 1 1 9 3 0.000 0.0 1 0.000 180.0 2 0.250 0.0 3 +torsion4 1 1 15 1 0.000 0.0 1 -0.100 180.0 2 1.100 0.0 3 +torsion4 1 1 19 1 0.100 0.0 1 0.000 180.0 2 0.900 0.0 3 +torsion4 1 1 22 22 0.200 0.0 1 0.270 180.0 2 1.533 0.0 3 +torsion4 1 1 31 1 0.000 0.0 1 0.000 180.0 2 0.152 0.0 3 +torsion4 1 1 37 37 0.000 0.0 1 0.000 180.0 2 0.060 0.0 3 +torsion4 1 1 37 43 0.000 0.0 1 0.000 180.0 2 0.060 0.0 3 +torsion4 1 1 39 1 -0.200 0.0 1 0.730 180.0 2 2.500 0.0 3 +torsion4 1 2 2 1 -0.100 0.0 1 15.000 180.0 2 0.000 0.0 3 +torsion4 2 2 2 2 -0.930 0.0 1 15.000 180.0 2 0.000 0.0 3 +torsion4 1 3 6 1 -2.500 0.0 1 1.390 180.0 2 0.000 0.0 3 +torsion4 1 3 9 1 0.000 0.0 1 0.000 180.0 2 0.250 0.0 3 +torsion4 22 3 22 22 0.550 0.0 1 -0.180 180.0 2 0.400 0.0 3 +torsion4 1 22 22 1 0.200 0.0 1 0.270 180.0 2 2.500 0.0 3 +torsion4 1 22 22 22 0.200 0.0 1 0.270 180.0 2 1.533 0.0 3 +torsion4 3 22 22 22 0.200 0.0 1 0.270 180.0 2 1.533 0.0 3 +torsion4 22 22 22 22 6.070 0.0 1 0.000 180.0 2 -0.880 0.0 3 +torsion4 1 37 37 1 -1.900 0.0 1 10.000 180.0 2 0.000 0.0 3 +torsion4 1 37 43 1 -1.900 0.0 1 10.000 180.0 2 0.000 0.0 3 + + + ###################################### + ## ## + ## Torsional Parameters (Allenes) ## + ## ## + ###################################### + + +#torsion 1 2 2 1 0.000 0.0 1 -11.500 180.0 2 0.000 0.0 3 +#torsion 1 2 2 5 0.000 0.0 1 -11.500 180.0 2 0.000 0.0 3 +#torsion 5 2 2 5 0.050 0.0 1 -12.100 180.0 2 0.000 0.0 3 + + + ######################################## + ## ## + ## Atomic Partial Charge Parameters ## + ## ## + ######################################## + + +charge 16 1.000 +charge 30 1.000 +charge 39 1.000 +charge 47 -0.500 + + + ##################################### + ## ## + ## Bond Dipole Moment Parameters ## + ## ## + ##################################### + + +dipole 1 2 0.300 0.500 +dipole 1 3 0.300 0.500 +dipole 1 4 0.750 0.500 +dipole 1 6 0.440 0.500 +dipole 1 8 0.040 0.500 +dipole 1 9 1.470 0.500 +dipole 1 11 1.820 0.500 +dipole 1 12 1.940 0.500 +dipole 1 13 1.790 0.500 +dipole 1 14 1.300 0.500 +dipole 1 15 1.200 0.500 +dipole 1 16 1.200 0.500 +dipole 1 17 1.200 0.500 +dipole 1 18 1.200 0.500 +dipole 1 19 -0.600 0.500 +dipole 1 22 0.150 0.500 +dipole 1 25 0.830 0.500 +dipole 1 31 -0.550 0.500 +dipole 1 32 -0.650 0.500 +dipole 1 33 -0.500 0.500 +dipole 1 34 -1.100 0.500 +dipole 1 35 -1.000 0.500 +dipole 1 37 1.260 0.500 +dipole 1 38 0.300 0.500 +dipole 1 41 0.220 0.500 +dipole 1 43 1.260 0.500 +dipole 1 46 1.350 0.500 +dipole 1 50 0.300 0.500 +dipole 1 70 1.900 0.500 +dipole 1 71 0.300 0.500 +dipole 1 72 1.260 0.500 +dipole 2 6 0.001 0.500 +dipole 2 8 -0.400 0.500 +dipole 2 9 1.300 0.500 +dipole 2 11 1.480 0.500 +dipole 2 12 1.580 0.500 +dipole 2 13 1.560 0.500 +dipole 2 14 1.400 0.500 +dipole 2 19 -0.650 0.500 +dipole 2 22 -0.150 0.500 +dipole 2 25 1.040 0.500 +dipole 2 37 0.583 0.500 +dipole 2 40 0.870 0.500 +dipole 2 41 0.950 0.500 +dipole 2 42 1.925 0.500 +dipole 2 46 1.700 0.500 +dipole 2 72 0.583 0.500 +dipole 3 6 -0.200 0.500 +dipole 3 7 2.600 0.500 +dipole 3 9 -0.290 0.500 +dipole 3 11 1.480 0.500 +dipole 3 12 1.580 0.500 +dipole 3 13 1.560 0.500 +dipole 3 14 1.400 0.500 +dipole 3 22 0.300 0.500 +dipole 3 72 0.583 0.500 +dipole 4 10 3.400 0.500 +dipole 5 15 0.900 0.500 +dipole 5 25 0.500 0.500 +dipole 5 34 0.700 0.500 +dipole 5 35 0.800 0.500 +dipole 6 19 -0.400 0.500 +dipole 6 20 0.900 0.500 +dipole 6 21 -1.115 0.500 +dipole 6 24 -0.700 0.500 +dipole 6 25 0.970 0.500 +dipole 6 28 -0.700 0.500 +dipole 7 17 -3.030 0.500 +dipole 7 18 -2.930 0.500 +dipole 7 43 -2.600 0.500 +dipole 7 46 -2.530 0.500 +dipole 8 20 0.600 0.500 +dipole 8 23 -0.760 0.500 +dipole 9 18 0.800 0.500 +dipole 9 28 -1.310 0.500 +dipole 20 37 -0.600 0.500 +dipole 20 41 -0.750 0.500 +dipole 20 72 -0.600 0.500 +dipole 22 46 1.700 0.500 +dipole 23 37 0.600 0.500 +dipole 23 40 0.550 0.500 +dipole 23 72 0.600 0.500 +dipole 28 41 0.700 0.500 +dipole 37 40 0.300 0.500 +dipole 70 71 -2.800 0.500 + + + ############################################## + ## ## + ## Bond Dipole Moment Parameters (3-Ring) ## + ## ## + ############################################## + + +dipole3 22 49 0.735 0.500 + + + ########################################### + ## ## + ## Conjugated Pisystem Atom Parameters ## + ## ## + ########################################### + + +piatom 2 1.0 -11.160 11.134 +piatom 3 1.0 -11.160 11.134 +piatom 4 1.0 -11.160 11.134 +piatom 6 2.0 -17.600 19.342 +piatom 7 1.0 -17.210 14.520 +piatom 9 2.0 -13.145 17.210 +piatom 10 1.0 -14.120 12.340 +piatom 37 1.0 -14.120 12.340 +piatom 40 2.0 -13.145 17.210 +piatom 41 2.0 -17.600 19.342 +piatom 42 2.0 -15.800 11.920 +piatom 72 1.0 -14.120 12.340 + + + ########################################### + ## ## + ## Conjugated Pisystem Bond Parameters ## + ## ## + ########################################### + + +pibond 2 2 4.600 0.166 +pibond 2 3 4.600 0.166 +pibond 2 4 7.790 0.156 +pibond 2 37 10.880 0.196 +pibond 2 40 10.880 0.196 +pibond 2 41 5.440 0.196 +pibond 2 42 4.861 0.397 +pibond 2 72 10.880 0.196 +pibond 3 3 4.600 0.140 +pibond 3 4 4.600 0.166 +pibond 3 7 4.600 0.105 +pibond 3 72 10.880 0.196 +pibond 4 4 4.600 0.238 +pibond 37 37 10.500 0.170 +pibond 37 40 10.880 0.196