Mercurial > repos > marcel > caddsuite_mac10_6
diff CADDSuite-1.6/data/OpenBabel/mm2.prm @ 10:eda78e0f5df6 draft default tip
Deleted selected files
| author | marcel |
|---|---|
| date | Sun, 30 Nov 2014 03:46:08 -0500 |
| parents | 488032d372e1 |
| children |
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--- a/CADDSuite-1.6/data/OpenBabel/mm2.prm Sat Dec 15 13:16:40 2012 -0500 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,2028 +0,0 @@ - - ############################## - ## ## - ## 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 0.000 180.0 2 0.100 0.0 3 -torsion 1 1 1 46 0.000 0.0 1 0.000 180.0 2 0.800 0.0 3 -torsion 1 1 1 50 0.170 0.0 1 0.270 180.0 2 0.093 0.0 3 -torsion 1 1 1 70 0.129 0.0 1 -0.650 180.0 2 0.817 0.0 3 -torsion 1 1 1 71 0.050 0.0 1 0.370 180.0 2 0.000 0.0 3 -torsion 2 1 1 2 2.100 0.0 1 0.270 180.0 2 0.093 0.0 3 -torsion 2 1 1 3 0.000 0.0 1 0.000 180.0 2 0.180 0.0 3 -torsion 2 1 1 4 0.000 0.0 1 0.000 180.0 2 0.093 0.0 3 -torsion 2 1 1 5 0.000 0.0 1 0.000 180.0 2 0.500 0.0 3 -torsion 2 1 1 6 0.000 0.0 1 0.000 180.0 2 0.180 0.0 3 -torsion 2 1 1 8 0.000 0.0 1 0.000 180.0 2 0.180 0.0 3 -torsion 2 1 1 9 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 2 1 1 15 0.000 0.0 1 0.000 180.0 2 0.483 0.0 3 -torsion 2 1 1 16 0.000 0.0 1 0.000 180.0 2 0.483 0.0 3 -torsion 2 1 1 19 0.000 0.0 1 0.000 180.0 2 0.167 0.0 3 -torsion 2 1 1 36 0.000 0.0 1 0.000 180.0 2 0.500 0.0 3 -torsion 2 1 1 39 0.000 0.0 1 0.000 180.0 2 0.180 0.0 3 -torsion 3 1 1 3 0.000 0.0 1 0.000 180.0 2 0.180 0.0 3 -torsion 3 1 1 5 0.000 0.0 1 0.000 180.0 2 0.180 0.0 3 -torsion 3 1 1 6 0.000 0.0 1 0.000 180.0 2 0.180 0.0 3 -torsion 3 1 1 8 0.000 0.0 1 0.400 180.0 2 0.500 0.0 3 -torsion 3 1 1 9 0.000 0.0 1 0.000 180.0 2 0.180 0.0 3 -torsion 3 1 1 11 -1.000 0.0 1 0.000 180.0 2 0.200 0.0 3 -torsion 3 1 1 12 -0.585 0.0 1 0.000 180.0 2 0.200 0.0 3 -torsion 3 1 1 13 -0.465 0.0 1 0.000 180.0 2 0.200 0.0 3 -torsion 3 1 1 15 0.000 0.0 1 0.000 180.0 2 0.483 0.0 3 -torsion 3 1 1 16 0.000 0.0 1 0.000 180.0 2 0.483 0.0 3 -torsion 3 1 1 25 0.000 0.0 1 0.000 180.0 2 0.400 0.0 3 -torsion 3 1 1 36 0.000 0.0 1 0.000 180.0 2 0.180 0.0 3 -torsion 3 1 1 39 0.000 0.0 1 0.400 180.0 2 0.500 0.0 3 -torsion 4 1 1 4 1.000 0.0 1 0.000 180.0 2 0.093 0.0 3 -torsion 4 1 1 5 0.000 0.0 1 0.000 180.0 2 0.400 0.0 3 -torsion 4 1 1 6 0.000 0.0 1 -0.400 180.0 2 0.180 0.0 3 -torsion 5 1 1 5 0.000 0.0 1 0.000 180.0 2 0.237 0.0 3 -torsion 5 1 1 6 0.000 0.0 1 0.000 180.0 2 0.180 0.0 3 -torsion 5 1 1 8 -0.150 0.0 1 0.000 180.0 2 0.150 0.0 3 -torsion 5 1 1 9 0.000 0.0 1 0.000 180.0 2 0.400 0.0 3 -torsion 5 1 1 11 0.000 0.0 1 0.000 180.0 2 0.351 0.0 3 -torsion 5 1 1 12 0.000 0.0 1 0.000 180.0 2 0.406 0.0 3 -torsion 5 1 1 13 0.000 0.0 1 0.000 180.0 2 0.385 0.0 3 -torsion 5 1 1 14 0.000 0.0 1 0.000 180.0 2 0.267 0.0 3 -torsion 5 1 1 15 0.000 0.0 1 0.000 180.0 2 0.330 0.0 3 -torsion 5 1 1 16 0.000 0.0 1 0.000 180.0 2 0.483 0.0 3 -torsion 5 1 1 17 0.000 0.0 1 0.000 180.0 2 0.125 0.0 3 -torsion 5 1 1 18 0.000 0.0 1 0.000 180.0 2 0.125 0.0 3 -torsion 5 1 1 19 0.000 0.0 1 0.000 180.0 2 0.105 0.0 3 -torsion 5 1 1 22 0.000 0.0 1 0.000 180.0 2 0.167 0.0 3 -torsion 5 1 1 25 0.000 0.0 1 0.000 180.0 2 0.330 0.0 3 -torsion 5 1 1 29 0.000 0.0 1 0.000 180.0 2 0.100 0.0 3 -torsion 5 1 1 31 0.000 0.0 1 0.000 180.0 2 -0.065 0.0 3 -torsion 5 1 1 32 0.000 0.0 1 0.000 180.0 2 -0.155 0.0 3 -torsion 5 1 1 33 0.000 0.0 1 0.000 180.0 2 0.040 0.0 3 -torsion 5 1 1 34 0.000 0.0 1 0.000 180.0 2 0.280 0.0 3 -torsion 5 1 1 35 0.000 0.0 1 0.000 180.0 2 0.540 0.0 3 -torsion 5 1 1 36 0.000 0.0 1 0.000 180.0 2 0.237 0.0 3 -torsion 5 1 1 37 0.000 0.0 1 0.000 180.0 2 0.500 0.0 3 -torsion 5 1 1 39 -0.150 0.0 1 0.000 180.0 2 0.150 0.0 3 -torsion 5 1 1 41 0.000 0.0 1 0.000 180.0 2 0.180 0.0 3 -torsion 5 1 1 43 0.000 0.0 1 0.000 180.0 2 0.500 0.0 3 -torsion 5 1 1 46 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 -torsion 5 1 1 50 0.000 0.0 1 0.000 180.0 2 0.500 0.0 3 -torsion 5 1 1 70 0.004 0.0 1 0.000 180.0 2 0.427 0.0 3 -torsion 5 1 1 71 0.000 0.0 1 0.000 180.0 2 0.180 0.0 3 -torsion 6 1 1 6 0.000 0.0 1 -0.600 180.0 2 0.300 0.0 3 -torsion 6 1 1 8 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 6 1 1 9 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 6 1 1 11 0.000 0.0 1 -1.400 180.0 2 0.180 0.0 3 -torsion 6 1 1 12 0.000 0.0 1 -1.400 180.0 2 0.180 0.0 3 -torsion 6 1 1 13 0.000 0.0 1 -1.400 180.0 2 0.180 0.0 3 -torsion 6 1 1 14 0.000 0.0 1 -1.400 180.0 2 0.180 0.0 3 -torsion 6 1 1 15 -0.800 0.0 1 0.900 180.0 2 -0.300 0.0 3 -torsion 6 1 1 17 -0.800 0.0 1 0.900 180.0 2 -0.300 0.0 3 -torsion 6 1 1 18 -0.800 0.0 1 0.000 180.0 2 -0.300 0.0 3 -torsion 6 1 1 39 0.000 0.0 1 -0.600 180.0 2 0.300 0.0 3 -torsion 6 1 1 70 -5.500 0.0 1 -2.500 180.0 2 2.000 0.0 3 -torsion 6 1 1 71 -7.225 0.0 1 0.000 180.0 2 0.740 0.0 3 -torsion 8 1 1 8 -0.400 0.0 1 -1.100 180.0 2 1.200 0.0 3 -torsion 8 1 1 9 1.170 0.0 1 -1.263 180.0 2 2.064 0.0 3 -torsion 9 1 1 9 0.000 0.0 1 0.000 180.0 2 -0.500 0.0 3 -torsion 9 1 1 15 -1.000 0.0 1 -0.300 180.0 2 0.400 0.0 3 -torsion 9 1 1 15 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 11 1 1 11 -0.100 0.0 1 -2.000 180.0 2 0.200 0.0 3 -torsion 11 1 1 12 0.000 0.0 1 0.000 180.0 2 0.253 0.0 3 -torsion 11 1 1 13 0.000 0.0 1 0.000 180.0 2 0.253 0.0 3 -torsion 12 1 1 12 -0.240 0.0 1 0.620 180.0 2 0.540 0.0 3 -torsion 12 1 1 13 0.000 0.0 1 0.000 180.0 2 0.267 0.0 3 -torsion 13 1 1 13 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 15 1 1 15 -0.800 0.0 1 0.900 180.0 2 -0.300 0.0 3 -torsion 15 1 1 17 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 17 1 1 17 0.000 0.0 1 0.000 180.0 2 0.125 0.0 3 -torsion 19 1 1 19 0.000 0.0 1 0.000 180.0 2 0.167 0.0 3 -torsion 22 1 1 22 0.200 0.0 1 0.270 180.0 2 0.093 0.0 3 -torsion 29 1 1 29 2.100 0.0 1 0.270 180.0 2 0.093 0.0 3 -torsion 36 1 1 36 0.000 0.0 1 0.000 180.0 2 0.237 0.0 3 -torsion 41 1 1 41 0.000 0.0 1 -0.600 180.0 2 0.300 0.0 3 -torsion 1 1 2 1 0.400 0.0 1 0.030 180.0 2 0.500 0.0 3 -torsion 1 1 2 2 -0.440 0.0 1 0.240 180.0 2 0.060 0.0 3 -torsion 1 1 2 3 0.000 0.0 1 0.000 180.0 2 0.457 0.0 3 -torsion 1 1 2 4 -0.440 0.0 1 0.240 180.0 2 0.060 0.0 3 -torsion 1 1 2 5 0.000 0.0 1 0.000 180.0 2 0.010 0.0 3 -torsion 1 1 2 6 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 1 1 2 19 0.000 0.0 1 0.000 180.0 2 0.350 0.0 3 -torsion 2 1 2 1 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 -torsion 2 1 2 2 0.100 0.0 1 0.000 180.0 2 0.500 0.0 3 -torsion 2 1 2 5 0.000 0.0 1 0.000 180.0 2 0.600 0.0 3 -torsion 2 1 2 6 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 3 1 2 1 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 3 1 2 2 0.000 0.0 1 0.000 180.0 2 0.100 0.0 3 -torsion 3 1 2 5 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 4 1 2 1 0.000 0.0 1 0.000 180.0 2 0.780 0.0 3 -torsion 4 1 2 2 0.000 0.0 1 0.000 180.0 2 0.100 0.0 3 -torsion 4 1 2 5 0.000 0.0 1 0.000 180.0 2 0.780 0.0 3 -torsion 5 1 2 1 0.000 0.0 1 0.000 180.0 2 0.540 0.0 3 -torsion 5 1 2 2 0.000 0.0 1 0.000 180.0 2 -0.240 0.0 3 -torsion 5 1 2 3 0.000 0.0 1 0.000 180.0 2 0.200 0.0 3 -torsion 5 1 2 4 0.000 0.0 1 0.000 180.0 2 -0.240 0.0 3 -torsion 5 1 2 5 0.000 0.0 1 0.000 180.0 2 0.520 0.0 3 -torsion 5 1 2 6 0.000 0.0 1 0.000 180.0 2 0.540 0.0 3 -torsion 5 1 2 37 0.000 0.0 1 0.000 180.0 2 -0.240 0.0 3 -torsion 6 1 2 1 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 6 1 2 2 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 6 1 2 5 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 8 1 2 1 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 8 1 2 2 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 8 1 2 5 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 11 1 2 2 1.243 0.0 1 1.445 180.0 2 -1.243 0.0 3 -torsion 11 1 2 5 0.848 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 12 1 2 2 0.500 0.0 1 0.300 180.0 2 -0.500 0.0 3 -torsion 12 1 2 5 1.500 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 15 1 2 1 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 15 1 2 2 0.000 0.0 1 0.000 180.0 2 0.100 0.0 3 -torsion 15 1 2 5 0.000 0.0 1 0.000 180.0 2 0.100 0.0 3 -torsion 16 1 2 1 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 16 1 2 2 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 16 1 2 5 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 19 1 2 2 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 19 1 2 5 0.000 0.0 1 0.000 180.0 2 0.717 0.0 3 -torsion 22 1 2 1 0.400 0.0 1 0.030 180.0 2 0.500 0.0 3 -torsion 22 1 2 2 -0.440 0.0 1 0.240 180.0 2 0.060 0.0 3 -torsion 22 1 2 5 0.000 0.0 1 0.000 180.0 2 0.010 0.0 3 -torsion 36 1 2 2 0.000 0.0 1 0.000 180.0 2 -0.240 0.0 3 -torsion 37 1 2 2 -0.440 0.0 1 0.000 180.0 2 0.100 0.0 3 -torsion 37 1 2 5 0.000 0.0 1 0.000 180.0 2 0.500 0.0 3 -torsion 39 1 2 2 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 43 1 2 2 -0.440 0.0 1 0.000 180.0 2 0.100 0.0 3 -torsion 43 1 2 5 0.000 0.0 1 0.000 180.0 2 0.500 0.0 3 -torsion 1 1 3 1 1.200 0.0 1 0.200 180.0 2 0.150 0.0 3 -torsion 1 1 3 2 0.000 0.0 1 0.000 180.0 2 -0.110 0.0 3 -torsion 1 1 3 5 0.730 0.0 1 0.270 180.0 2 0.680 0.0 3 -torsion 1 1 3 6 0.400 0.0 1 -0.300 180.0 2 -0.070 0.0 3 -torsion 1 1 3 7 -0.130 0.0 1 0.904 180.0 2 0.050 0.0 3 -torsion 1 1 3 9 0.000 0.0 1 0.000 180.0 2 0.400 0.0 3 -torsion 1 1 3 72 -0.080 0.0 1 0.250 180.0 2 -0.700 0.0 3 -torsion 2 1 3 1 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 2 1 3 5 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 2 1 3 6 0.000 0.0 1 0.000 180.0 2 -0.417 0.0 3 -torsion 2 1 3 7 0.000 0.0 1 0.000 180.0 2 -0.350 0.0 3 -torsion 2 1 3 9 3.410 0.0 1 0.663 180.0 2 -0.150 0.0 3 -torsion 3 1 3 1 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 3 1 3 5 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 3 1 3 7 0.000 0.0 1 0.000 180.0 2 -0.350 0.0 3 -torsion 3 1 3 9 3.299 0.0 1 -1.450 180.0 2 -2.300 0.0 3 -torsion 5 1 3 1 0.000 0.0 1 0.000 180.0 2 0.130 0.0 3 -torsion 5 1 3 2 0.000 0.0 1 0.000 180.0 2 -0.244 0.0 3 -torsion 5 1 3 3 0.000 0.0 1 0.000 180.0 2 0.500 0.0 3 -torsion 5 1 3 5 0.180 0.0 1 0.000 180.0 2 0.275 0.0 3 -torsion 5 1 3 6 0.000 0.0 1 0.000 180.0 2 -0.016 0.0 3 -torsion 5 1 3 7 -0.167 0.0 1 0.000 180.0 2 -0.100 0.0 3 -torsion 5 1 3 9 0.000 0.0 1 0.000 180.0 2 0.400 0.0 3 -torsion 5 1 3 72 0.000 0.0 1 0.000 180.0 2 0.002 0.0 3 -torsion 6 1 3 1 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 6 1 3 5 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 6 1 3 6 3.550 0.0 1 -0.020 180.0 2 2.090 0.0 3 -torsion 6 1 3 7 -0.420 0.0 1 2.330 180.0 2 0.640 0.0 3 -torsion 8 1 3 1 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 8 1 3 5 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 8 1 3 7 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 8 1 3 9 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 9 1 3 6 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 9 1 3 7 1.400 0.0 1 1.000 180.0 2 0.000 0.0 3 -torsion 9 1 3 9 -1.300 0.0 1 1.000 180.0 2 0.000 0.0 3 -torsion 11 1 3 1 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 11 1 3 7 0.000 0.0 1 4.000 180.0 2 0.000 0.0 3 -torsion 12 1 3 1 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 12 1 3 7 0.000 0.0 1 2.600 180.0 2 0.000 0.0 3 -torsion 13 1 3 1 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 13 1 3 7 0.000 0.0 1 0.780 180.0 2 0.000 0.0 3 -torsion 14 1 3 1 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 14 1 3 7 0.000 0.0 1 0.000 180.0 2 -0.017 0.0 3 -torsion 15 1 3 1 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 15 1 3 5 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 15 1 3 7 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 16 1 3 1 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 16 1 3 5 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 16 1 3 7 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 36 1 3 1 0.000 0.0 1 0.000 180.0 2 0.130 0.0 3 -torsion 36 1 3 3 0.000 0.0 1 0.000 180.0 2 0.500 0.0 3 -torsion 36 1 3 7 -0.167 0.0 1 0.000 180.0 2 -0.100 0.0 3 -torsion 1 1 4 4 0.000 0.0 1 0.001 180.0 2 0.000 0.0 3 -torsion 5 1 4 4 0.000 0.0 1 0.001 180.0 2 0.000 0.0 3 -torsion 1 1 6 1 0.400 0.0 1 0.520 180.0 2 0.467 0.0 3 -torsion 1 1 6 2 0.000 0.0 1 0.000 180.0 2 0.400 0.0 3 -torsion 1 1 6 3 -2.030 0.0 1 1.210 180.0 2 -0.670 0.0 3 -torsion 1 1 6 6 0.000 0.0 1 0.000 180.0 2 0.400 0.0 3 -torsion 1 1 6 19 0.000 0.0 1 0.000 180.0 2 0.400 0.0 3 -torsion 1 1 6 20 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 1 1 6 21 0.800 0.0 1 0.000 180.0 2 0.090 0.0 3 -torsion 1 1 6 25 -0.200 0.0 1 4.600 180.0 2 0.450 0.0 3 -torsion 2 1 6 1 0.000 0.0 1 0.000 180.0 2 0.403 0.0 3 -torsion 2 1 6 20 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 2 1 6 21 0.000 0.0 1 0.000 180.0 2 0.090 0.0 3 -torsion 3 1 6 1 0.000 0.0 1 0.000 180.0 2 0.403 0.0 3 -torsion 3 1 6 20 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 3 1 6 21 0.000 0.0 1 0.000 180.0 2 0.090 0.0 3 -torsion 5 1 6 1 0.000 0.0 1 0.000 180.0 2 0.530 0.0 3 -torsion 5 1 6 2 0.000 0.0 1 0.000 180.0 2 0.530 0.0 3 -torsion 5 1 6 3 0.000 0.0 1 0.000 180.0 2 -0.132 0.0 3 -torsion 5 1 6 6 0.000 0.0 1 0.000 180.0 2 0.465 0.0 3 -torsion 5 1 6 19 0.000 0.0 1 0.000 180.0 2 0.400 0.0 3 -torsion 5 1 6 20 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 5 1 6 21 0.000 0.0 1 0.000 180.0 2 0.200 0.0 3 -torsion 5 1 6 25 0.000 0.0 1 0.000 180.0 2 0.530 0.0 3 -torsion 6 1 6 1 -0.170 0.0 1 -1.200 180.0 2 0.000 0.0 3 -torsion 6 1 6 6 0.000 0.0 1 0.000 180.0 2 0.403 0.0 3 -torsion 6 1 6 20 0.000 0.0 1 0.500 180.0 2 -0.200 0.0 3 -torsion 6 1 6 21 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 12 1 6 1 0.500 0.0 1 -0.420 180.0 2 0.000 0.0 3 -torsion 12 1 6 20 0.000 0.0 1 1.500 180.0 2 0.000 0.0 3 -torsion 71 1 6 20 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 71 1 6 21 0.000 0.0 1 0.000 180.0 2 0.090 0.0 3 -torsion 1 1 8 1 -0.200 0.0 1 0.730 180.0 2 0.800 0.0 3 -torsion 1 1 8 8 -0.200 0.0 1 0.730 180.0 2 0.800 0.0 3 -torsion 1 1 8 20 0.200 0.0 1 -0.220 180.0 2 0.100 0.0 3 -torsion 1 1 8 23 0.000 0.0 1 0.120 180.0 2 0.100 0.0 3 -torsion 2 1 8 1 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 2 1 8 8 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 2 1 8 20 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 2 1 8 23 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 3 1 8 1 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 3 1 8 20 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 3 1 8 23 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 5 1 8 1 0.000 0.0 1 0.000 180.0 2 0.520 0.0 3 -torsion 5 1 8 2 0.000 0.0 1 0.000 180.0 2 0.450 0.0 3 -torsion 5 1 8 8 0.000 0.0 1 0.000 180.0 2 0.520 0.0 3 -torsion 5 1 8 20 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 5 1 8 23 0.000 0.0 1 0.000 180.0 2 0.250 0.0 3 -torsion 8 1 8 1 0.000 0.0 1 0.000 180.0 2 0.350 0.0 3 -torsion 8 1 8 8 0.000 0.0 1 0.000 180.0 2 0.350 0.0 3 -torsion 8 1 8 20 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 8 1 8 23 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 39 1 8 1 0.000 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2 2 41 0.000 0.0 1 15.000 180.0 2 0.000 0.0 3 -torsion 5 2 2 42 0.000 0.0 1 15.000 180.0 2 0.000 0.0 3 -torsion 5 2 2 46 0.000 0.0 1 8.500 180.0 2 0.000 0.0 3 -torsion 5 2 2 72 0.000 0.0 1 15.000 180.0 2 0.000 0.0 3 -torsion 6 2 2 6 -2.000 0.0 1 16.250 180.0 2 0.000 0.0 3 -torsion 6 2 2 12 -0.500 0.0 1 15.500 180.0 2 0.000 0.0 3 -torsion 6 2 2 13 0.000 0.0 1 15.500 180.0 2 0.000 0.0 3 -torsion 6 2 2 14 0.000 0.0 1 5.250 180.0 2 0.000 0.0 3 -torsion 11 2 2 11 -2.060 0.0 1 15.500 180.0 2 0.000 0.0 3 -torsion 12 2 2 12 -1.600 0.0 1 15.500 180.0 2 0.000 0.0 3 -torsion 13 2 2 13 -0.800 0.0 1 15.500 180.0 2 0.000 0.0 3 -torsion 14 2 2 14 -3.840 0.0 1 15.500 180.0 2 0.000 0.0 3 -torsion 14 2 2 41 -1.000 0.0 1 15.500 180.0 2 0.000 0.0 3 -torsion 19 2 2 19 0.000 0.0 1 15.000 180.0 2 0.000 0.0 3 -torsion 37 2 2 37 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 -torsion 37 2 2 40 0.000 0.0 1 15.000 180.0 2 0.000 0.0 3 -torsion 40 2 2 40 0.000 0.0 1 15.000 180.0 2 0.000 0.0 3 -torsion 41 2 2 41 -2.000 0.0 1 15.000 180.0 2 0.000 0.0 3 -torsion 42 2 2 42 3.000 0.0 1 15.000 180.0 2 0.500 0.0 3 -torsion 1 2 3 1 2.600 0.0 1 15.000 180.0 2 0.000 0.0 3 -torsion 1 2 3 2 0.000 0.0 1 11.100 180.0 2 0.000 0.0 3 -torsion 1 2 3 5 3.300 0.0 1 15.000 180.0 2 0.000 0.0 3 -torsion 1 2 3 7 2.750 0.0 1 15.000 180.0 2 0.000 0.0 3 -torsion 2 2 3 1 -2.300 0.0 1 11.100 180.0 2 0.000 0.0 3 -torsion 2 2 3 2 0.500 0.0 1 11.100 180.0 2 0.000 0.0 3 -torsion 2 2 3 3 -0.900 0.0 1 15.500 180.0 2 0.000 0.0 3 -torsion 2 2 3 5 0.500 0.0 1 11.100 180.0 2 0.000 0.0 3 -torsion 2 2 3 6 0.000 0.0 1 16.250 180.0 2 0.000 0.0 3 -torsion 2 2 3 7 1.530 0.0 1 6.500 180.0 2 0.830 0.0 3 -torsion 2 2 3 9 0.000 0.0 1 1.500 180.0 2 0.000 0.0 3 -torsion 2 2 3 72 1.550 0.0 1 0.510 180.0 2 1.060 0.0 3 -torsion 5 2 3 1 0.000 0.0 1 11.100 180.0 2 0.000 0.0 3 -torsion 5 2 3 2 0.400 0.0 1 11.100 180.0 2 0.000 0.0 3 -torsion 5 2 3 3 0.000 0.0 1 9.800 180.0 2 0.000 0.0 3 -torsion 5 2 3 5 2.800 0.0 1 13.000 180.0 2 0.000 0.0 3 -torsion 5 2 3 7 3.000 0.0 1 11.100 180.0 2 0.000 0.0 3 -torsion 5 2 3 72 0.000 0.0 1 15.000 180.0 2 0.000 0.0 3 -torsion 2 2 4 4 0.000 0.0 1 0.001 180.0 2 0.000 0.0 3 -torsion 1 2 6 1 2.300 0.0 1 4.000 180.0 2 0.000 0.0 3 -torsion 1 2 6 2 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 1 2 6 20 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 2 2 6 1 3.530 0.0 1 2.300 180.0 2 -3.530 0.0 3 -torsion 2 2 6 2 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 2 2 6 3 0.000 0.0 1 2.300 180.0 2 0.000 0.0 3 -torsion 2 2 6 20 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 2 2 6 25 0.100 0.0 1 4.600 180.0 2 0.000 0.0 3 -torsion 2 2 6 28 2.000 0.0 1 1.700 180.0 2 -2.000 0.0 3 -torsion 5 2 6 1 3.000 0.0 1 3.100 180.0 2 0.000 0.0 3 -torsion 5 2 6 2 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 5 2 6 20 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 5 2 6 25 -0.100 0.0 1 2.000 180.0 2 0.000 0.0 3 -torsion 5 2 6 28 2.940 0.0 1 1.500 180.0 2 -1.100 0.0 3 -torsion 2 2 8 1 -1.570 0.0 1 3.200 180.0 2 0.000 0.0 3 -torsion 2 2 8 20 0.000 0.0 1 0.000 180.0 2 0.010 0.0 3 -torsion 2 2 8 23 0.000 0.0 1 2.000 180.0 2 0.000 0.0 3 -torsion 5 2 8 1 1.570 0.0 1 1.690 180.0 2 0.000 0.0 3 -torsion 5 2 8 20 0.000 0.0 1 0.000 180.0 2 0.010 0.0 3 -torsion 5 2 8 23 0.000 0.0 1 1.690 180.0 2 0.000 0.0 3 -torsion 2 2 9 1 0.000 0.0 1 2.000 180.0 2 0.000 0.0 3 -torsion 2 2 9 2 0.000 0.0 1 0.000 180.0 2 1.490 0.0 3 -torsion 2 2 9 3 0.000 0.0 1 2.000 180.0 2 0.000 0.0 3 -torsion 2 2 9 28 0.000 0.0 1 2.000 180.0 2 0.000 0.0 3 -torsion 5 2 9 3 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 5 2 9 28 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 9 2 9 1 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 9 2 9 28 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 1 2 19 1 0.000 0.0 1 0.000 180.0 2 0.350 0.0 3 -torsion 2 2 19 1 -0.440 0.0 1 -0.240 180.0 2 0.060 0.0 3 -torsion 2 2 19 2 0.000 0.0 1 0.000 180.0 2 0.400 0.0 3 -torsion 2 2 19 5 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 2 2 19 19 -0.440 0.0 1 -0.240 180.0 2 0.060 0.0 3 -torsion 5 2 19 1 0.000 0.0 1 0.000 180.0 2 0.717 0.0 3 -torsion 5 2 19 2 0.000 0.0 1 0.000 180.0 2 0.600 0.0 3 -torsion 5 2 19 5 0.000 0.0 1 0.000 180.0 2 0.520 0.0 3 -torsion 2 2 22 2 0.100 0.0 1 0.000 180.0 2 0.500 0.0 3 -torsion 2 2 22 5 -0.300 0.0 1 1.600 180.0 2 -0.500 0.0 3 -torsion 2 2 22 22 -0.440 0.0 1 0.240 180.0 2 0.060 0.0 3 -torsion 2 2 22 49 0.001 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 5 2 22 2 0.000 0.0 1 0.000 180.0 2 0.600 0.0 3 -torsion 5 2 22 5 0.000 0.0 1 0.000 180.0 2 0.520 0.0 3 -torsion 5 2 22 22 0.000 0.0 1 0.000 180.0 2 0.010 0.0 3 -torsion 2 2 25 1 0.000 0.0 1 0.000 180.0 2 0.400 0.0 3 -torsion 2 2 25 2 0.000 0.0 1 0.000 180.0 2 0.330 0.0 3 -torsion 1 2 37 2 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 -torsion 1 2 37 20 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 -torsion 1 2 37 23 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 -torsion 2 2 37 2 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 -torsion 2 2 37 20 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 -torsion 2 2 37 23 0.750 0.0 1 10.000 180.0 2 0.000 0.0 3 -torsion 2 2 37 37 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 -torsion 2 2 37 40 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 -torsion 5 2 37 1 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 -torsion 5 2 37 2 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 -torsion 5 2 37 20 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 -torsion 5 2 37 23 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 -torsion 5 2 37 37 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 -torsion 5 2 37 40 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 -torsion 37 2 37 2 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 -torsion 37 2 37 20 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 -torsion 37 2 37 37 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 -torsion 37 2 37 40 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 -torsion 40 2 37 2 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 -torsion 40 2 37 20 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 -torsion 5 2 38 22 0.000 0.0 1 15.000 180.0 2 0.000 0.0 3 -torsion 2 2 40 2 0.000 0.0 1 15.000 180.0 2 0.000 0.0 3 -torsion 2 2 40 23 0.000 0.0 1 15.000 180.0 2 0.000 0.0 3 -torsion 2 2 40 37 0.000 0.0 1 15.000 180.0 2 0.000 0.0 3 -torsion 5 2 40 2 0.000 0.0 1 15.000 180.0 2 0.000 0.0 3 -torsion 5 2 40 23 0.000 0.0 1 15.000 180.0 2 0.000 0.0 3 -torsion 5 2 40 37 0.000 0.0 1 15.000 180.0 2 0.000 0.0 3 -torsion 37 2 40 2 0.000 0.0 1 15.000 180.0 2 0.000 0.0 3 -torsion 37 2 40 23 0.000 0.0 1 15.000 180.0 2 0.000 0.0 3 -torsion 37 2 40 37 0.000 0.0 1 15.000 180.0 2 0.000 0.0 3 -torsion 2 2 41 1 0.000 0.0 1 9.200 180.0 2 0.000 0.0 3 -torsion 2 2 41 2 0.000 0.0 1 8.300 180.0 2 -0.800 0.0 3 -torsion 2 2 41 20 0.000 0.0 1 0.000 180.0 2 0.250 0.0 3 -torsion 2 2 41 28 1.000 0.0 1 7.000 180.0 2 0.000 0.0 3 -torsion 5 2 41 1 -0.820 0.0 1 9.200 180.0 2 3.700 0.0 3 -torsion 5 2 41 2 -0.460 0.0 1 2.700 180.0 2 0.700 0.0 3 -torsion 5 2 41 20 0.000 0.0 1 7.500 180.0 2 0.000 0.0 3 -torsion 5 2 41 28 1.250 0.0 1 0.000 180.0 2 0.500 0.0 3 -torsion 12 2 41 2 0.000 0.0 1 15.500 180.0 2 0.000 0.0 3 -torsion 12 2 41 20 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 13 2 41 2 0.000 0.0 1 15.500 180.0 2 0.000 0.0 3 -torsion 13 2 41 20 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 14 2 41 2 0.000 0.0 1 15.500 180.0 2 0.000 0.0 3 -torsion 14 2 41 20 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 2 2 42 2 0.000 0.0 1 1.700 180.0 2 0.400 0.0 3 -torsion 5 2 42 2 0.000 0.0 1 1.700 180.0 2 0.000 0.0 3 -torsion 2 2 46 7 0.000 0.0 1 1.500 180.0 2 0.000 0.0 3 -torsion 5 2 46 7 0.000 0.0 1 1.300 180.0 2 0.000 0.0 3 -torsion 2 2 72 3 1.581 0.0 1 3.430 180.0 2 3.010 0.0 3 -torsion 2 2 72 20 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 5 2 72 3 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 -torsion 5 2 72 20 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 1 3 3 1 1.000 0.0 1 6.500 180.0 2 0.000 0.0 3 -torsion 1 3 3 5 0.000 0.0 1 5.200 180.0 2 0.000 0.0 3 -torsion 1 3 3 7 -1.000 0.0 1 6.500 180.0 2 0.000 0.0 3 -torsion 2 3 3 2 1.000 0.0 1 12.500 180.0 2 0.000 0.0 3 -torsion 2 3 3 5 0.000 0.0 1 5.000 180.0 2 0.000 0.0 3 -torsion 2 3 3 7 -0.700 0.0 1 12.500 180.0 2 0.000 0.0 3 -torsion 5 3 3 5 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 -torsion 5 3 3 7 -0.120 0.0 1 10.000 180.0 2 0.000 0.0 3 -torsion 5 3 3 36 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 -torsion 7 3 3 7 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 -torsion 7 3 3 36 -0.120 0.0 1 10.000 180.0 2 0.000 0.0 3 -torsion 36 3 3 36 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 -torsion 1 3 6 1 -2.500 0.0 1 1.390 180.0 2 0.000 0.0 3 -torsion 1 3 6 20 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 1 3 6 24 0.000 0.0 1 0.500 180.0 2 0.000 0.0 3 -torsion 2 3 6 1 3.530 0.0 1 2.300 180.0 2 -3.530 0.0 3 -torsion 5 3 6 1 0.000 0.0 1 0.880 180.0 2 0.000 0.0 3 -torsion 5 3 6 20 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 5 3 6 24 -0.770 0.0 1 0.850 180.0 2 0.000 0.0 3 -torsion 7 3 6 1 -1.660 0.0 1 8.980 180.0 2 0.000 0.0 3 -torsion 7 3 6 20 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 7 3 6 24 -3.285 0.0 1 5.600 180.0 2 0.000 0.0 3 -torsion 1 3 9 1 1.100 0.0 1 5.000 180.0 2 0.000 0.0 3 -torsion 1 3 9 2 -4.000 0.0 1 2.700 180.0 2 0.500 0.0 3 -torsion 1 3 9 3 -0.900 0.0 1 1.600 180.0 2 0.000 0.0 3 -torsion 1 3 9 28 0.000 0.0 1 5.000 180.0 2 0.000 0.0 3 -torsion 2 3 9 1 0.000 0.0 1 5.000 180.0 2 0.000 0.0 3 -torsion 5 3 9 1 0.000 0.0 1 5.000 180.0 2 0.000 0.0 3 -torsion 5 3 9 3 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 5 3 9 28 0.000 0.0 1 5.000 180.0 2 0.000 0.0 3 -torsion 7 3 9 1 0.000 0.0 1 5.000 180.0 2 0.000 0.0 3 -torsion 7 3 9 2 -0.600 0.0 1 4.200 180.0 2 0.000 0.0 3 -torsion 7 3 9 2 -3.100 0.0 1 2.900 180.0 2 0.000 0.0 3 -torsion 7 3 9 3 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 7 3 9 3 0.600 0.0 1 1.300 180.0 2 0.000 0.0 3 -torsion 7 3 9 28 1.100 0.0 1 5.000 180.0 2 0.000 0.0 3 -torsion 9 3 9 1 0.000 0.0 1 0.000 180.0 2 0.010 0.0 3 -torsion 9 3 9 2 2.400 0.0 1 2.500 180.0 2 0.000 0.0 3 -torsion 9 3 9 3 0.800 0.0 1 1.300 180.0 2 0.000 0.0 3 -torsion 9 3 9 28 0.000 0.0 1 1.000 180.0 2 0.000 0.0 3 -torsion 7 3 22 5 -0.167 0.0 1 0.000 180.0 2 -0.100 0.0 3 -torsion 7 3 22 22 -0.300 0.0 1 1.200 180.0 2 -0.350 0.0 3 -torsion 22 3 22 5 0.000 0.0 1 0.000 180.0 2 0.130 0.0 3 -torsion 1 3 72 1 -1.900 0.0 1 17.800 180.0 2 0.000 0.0 3 -torsion 1 3 72 20 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 1 3 72 23 -0.950 0.0 1 17.950 180.0 2 1.110 0.0 3 -torsion 2 3 72 1 -1.090 0.0 1 17.950 180.0 2 0.000 0.0 3 -torsion 2 3 72 2 1.150 0.0 1 15.250 180.0 2 0.000 0.0 3 -torsion 2 3 72 20 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 5 3 72 1 0.000 0.0 1 16.900 180.0 2 1.600 0.0 3 -torsion 5 3 72 2 0.000 0.0 1 14.150 180.0 2 -0.990 0.0 3 -torsion 5 3 72 5 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 5 3 72 5 0.000 0.0 1 16.000 180.0 2 1.600 0.0 3 -torsion 5 3 72 20 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 5 3 72 23 0.000 0.0 1 16.800 180.0 2 0.000 0.0 3 -torsion 1 4 4 2 0.000 0.0 1 0.001 180.0 2 0.000 0.0 3 -torsion 1 4 4 4 0.000 0.0 1 0.001 180.0 2 0.000 0.0 3 -torsion 2 4 4 2 0.000 0.0 1 0.001 180.0 2 0.000 0.0 3 -torsion 2 4 4 4 0.000 0.0 1 0.001 180.0 2 0.000 0.0 3 -torsion 2 4 4 5 0.000 0.0 1 0.001 180.0 2 0.000 0.0 3 -torsion 4 4 4 4 0.000 0.0 1 0.001 180.0 2 0.000 0.0 3 -torsion 1 6 6 1 2.095 0.0 1 -2.155 180.0 2 -0.113 0.0 3 -torsion 1 6 6 20 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 1 6 6 21 2.865 0.0 1 -2.305 180.0 2 0.505 0.0 3 -torsion 20 6 6 20 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 20 6 6 21 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 21 6 6 21 0.753 0.0 1 -1.202 180.0 2 -0.250 0.0 3 -torsion 1 6 19 1 0.000 0.0 1 0.000 180.0 2 0.230 0.0 3 -torsion 1 6 19 5 0.000 0.0 1 0.000 180.0 2 0.320 0.0 3 -torsion 1 6 19 6 0.000 0.0 1 0.000 180.0 2 0.150 0.0 3 -torsion 19 6 19 1 0.000 0.0 1 0.000 180.0 2 0.100 0.0 3 -torsion 19 6 19 5 0.000 0.0 1 0.000 180.0 2 0.100 0.0 3 -torsion 19 6 19 6 0.000 0.0 1 0.000 180.0 2 0.100 0.0 3 -torsion 20 6 19 1 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 20 6 19 5 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 20 6 19 6 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 1 6 25 6 0.000 0.0 1 0.000 180.0 2 0.400 0.0 3 -torsion 2 6 25 6 0.200 0.0 1 0.000 180.0 2 -0.300 0.0 3 -torsion 20 6 25 6 -0.300 0.0 1 1.200 180.0 2 -0.350 0.0 3 -torsion 1 8 8 1 0.900 0.0 1 -6.800 180.0 2 0.210 0.0 3 -torsion 1 8 8 20 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 1 8 8 23 2.000 0.0 1 -8.500 180.0 2 0.800 0.0 3 -torsion 8 8 8 23 0.025 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 20 8 8 20 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 20 8 8 23 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 23 8 8 23 1.800 0.0 1 -9.680 180.0 2 0.210 0.0 3 -torsion 1 9 18 1 -4.000 0.0 1 -3.000 180.0 2 -2.100 0.0 3 -torsion 1 9 18 7 -0.500 0.0 1 -1.000 180.0 2 0.000 0.0 3 -torsion 28 9 18 1 -0.500 0.0 1 -2.000 180.0 2 -4.000 0.0 3 -torsion 28 9 18 5 0.000 0.0 1 0.000 180.0 2 0.030 0.0 3 -torsion 28 9 18 7 0.000 0.0 1 0.000 180.0 2 0.060 0.0 3 -torsion 1 15 15 1 0.000 0.0 1 -7.000 180.0 2 0.467 0.0 3 -torsion 5 15 15 5 0.000 0.0 1 -7.000 180.0 2 0.000 0.0 3 -torsion 1 19 19 1 0.000 0.0 1 0.000 180.0 2 0.633 0.0 3 -torsion 1 19 19 2 0.170 0.0 1 0.270 180.0 2 0.093 0.0 3 -torsion 1 19 19 19 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 -torsion 2 19 19 2 0.000 0.0 1 0.000 180.0 2 0.400 0.0 3 -torsion 2 19 19 5 0.000 0.0 1 0.000 180.0 2 0.450 0.0 3 -torsion 5 19 19 5 0.000 0.0 1 0.000 180.0 2 0.136 0.0 3 -torsion 5 19 19 19 0.000 0.0 1 0.000 180.0 2 0.070 0.0 3 -torsion 19 19 19 19 0.000 0.0 1 0.000 180.0 2 0.100 0.0 3 -torsion 5 19 22 5 0.000 0.0 1 0.000 180.0 2 0.500 0.0 3 -torsion 5 19 22 22 0.000 0.0 1 0.000 180.0 2 0.083 0.0 3 -torsion 1 22 22 1 0.200 0.0 1 0.270 180.0 2 0.240 0.0 3 -torsion 1 22 22 3 0.200 0.0 1 0.200 180.0 2 0.000 0.0 3 -torsion 1 22 22 5 0.000 0.0 1 0.000 180.0 2 0.120 0.0 3 -torsion 1 22 22 22 0.200 0.0 1 0.270 180.0 2 0.093 0.0 3 -torsion 1 22 22 49 0.000 0.0 1 0.000 180.0 2 0.530 0.0 3 -torsion 2 22 22 2 0.200 0.0 1 0.270 180.0 2 0.093 0.0 3 -torsion 2 22 22 5 0.000 0.0 1 0.000 180.0 2 0.120 0.0 3 -torsion 2 22 22 22 0.170 0.0 1 0.270 180.0 2 0.093 0.0 3 -torsion 2 22 22 49 0.000 0.0 1 0.000 180.0 2 0.530 0.0 3 -torsion 3 22 22 5 0.000 0.0 1 0.000 180.0 2 0.120 0.0 3 -torsion 3 22 22 22 0.200 0.0 1 0.200 180.0 2 0.000 0.0 3 -torsion 5 22 22 5 0.000 0.0 1 0.000 180.0 2 0.137 0.0 3 -torsion 5 22 22 19 0.000 0.0 1 0.000 180.0 2 0.120 0.0 3 -torsion 5 22 22 22 0.000 0.0 1 0.000 180.0 2 0.167 0.0 3 -torsion 5 22 22 38 0.000 0.0 1 2.000 180.0 2 0.500 0.0 3 -torsion 5 22 22 46 0.000 0.0 1 0.000 180.0 2 0.200 0.0 3 -torsion 5 22 22 49 0.000 0.0 1 0.000 180.0 2 0.530 0.0 3 -torsion 19 22 22 22 0.220 0.0 1 0.270 180.0 2 0.093 0.0 3 -torsion 22 22 22 22 -0.520 0.0 1 0.000 180.0 2 0.160 0.0 3 -torsion 22 22 22 46 0.000 0.0 1 0.000 180.0 2 0.167 0.0 3 -torsion 5 22 38 1 0.000 0.0 1 0.000 180.0 2 0.540 0.0 3 -torsion 5 22 38 2 0.000 0.0 1 0.000 180.0 2 -0.240 0.0 3 -torsion 5 22 38 5 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 5 22 38 22 0.000 0.0 1 2.000 180.0 2 0.540 0.0 3 -torsion 5 22 38 38 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 22 22 38 2 0.000 0.0 1 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