Mercurial > repos > marcel > caddsuite_mac10_6
view CADDSuite-1.6/data/OpenBabel/mm2.prm @ 8:dbb480e39d95 draft
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| author | marcel |
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| date | Sat, 15 Dec 2012 13:15:46 -0500 |
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############################## ## ## ## 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 0.0 1 0.000 180.0 2 0.350 0.0 3 torsion 39 1 8 20 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 1 1 9 1 0.000 0.0 1 0.000 180.0 2 0.910 0.0 3 torsion 1 1 9 2 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 1 1 9 3 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 1 1 9 28 0.000 0.0 1 0.000 180.0 2 0.910 0.0 3 torsion 3 1 9 1 0.000 0.0 1 0.000 180.0 2 0.457 0.0 3 torsion 3 1 9 3 -0.200 0.0 1 -1.500 180.0 2 0.200 0.0 3 torsion 3 1 9 28 0.000 0.0 1 0.000 180.0 2 0.001 0.0 3 torsion 5 1 9 1 0.000 0.0 1 0.000 180.0 2 -0.200 0.0 3 torsion 5 1 9 2 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 5 1 9 2 0.000 0.0 1 0.000 180.0 2 0.650 0.0 3 torsion 5 1 9 3 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 5 1 9 18 0.000 0.0 1 0.000 180.0 2 0.125 0.0 3 torsion 5 1 9 28 0.000 0.0 1 0.000 180.0 2 0.160 0.0 3 torsion 15 1 9 1 1.200 0.0 1 0.300 180.0 2 1.634 0.0 3 torsion 15 1 9 3 -2.700 0.0 1 -3.400 180.0 2 -1.200 0.0 3 torsion 36 1 9 3 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 36 1 9 28 0.000 0.0 1 0.000 180.0 2 0.160 0.0 3 torsion 1 1 15 1 -0.620 0.0 1 0.300 180.0 2 0.250 0.0 3 torsion 1 1 15 5 0.000 0.0 1 -0.350 180.0 2 0.367 0.0 3 torsion 1 1 15 15 0.000 0.0 1 0.000 180.0 2 0.267 0.0 3 torsion 2 1 15 1 0.000 0.0 1 0.000 180.0 2 0.483 0.0 3 torsion 2 1 15 5 0.000 0.0 1 0.000 180.0 2 0.267 0.0 3 torsion 2 1 15 15 0.000 0.0 1 0.000 180.0 2 0.483 0.0 3 torsion 3 1 15 1 0.000 0.0 1 0.000 180.0 2 0.483 0.0 3 torsion 3 1 15 5 0.000 0.0 1 0.000 180.0 2 0.267 0.0 3 torsion 5 1 15 1 0.000 0.0 1 0.000 180.0 2 0.540 0.0 3 torsion 5 1 15 5 0.000 0.0 1 0.000 180.0 2 0.320 0.0 3 torsion 5 1 15 15 0.000 0.0 1 0.000 180.0 2 0.267 0.0 3 torsion 9 1 15 1 0.734 0.0 1 0.153 180.0 2 0.601 0.0 3 torsion 15 1 15 1 0.000 0.0 1 -0.900 180.0 2 0.300 0.0 3 torsion 15 1 15 15 0.000 0.0 1 0.000 180.0 2 0.267 0.0 3 torsion 17 1 15 1 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 1 1 16 1 0.000 0.0 1 0.000 180.0 2 0.483 0.0 3 torsion 1 1 16 5 0.000 0.0 1 0.000 180.0 2 0.267 0.0 3 torsion 2 1 16 1 0.000 0.0 1 0.000 180.0 2 0.483 0.0 3 torsion 2 1 16 5 0.000 0.0 1 0.000 180.0 2 0.267 0.0 3 torsion 3 1 16 1 0.000 0.0 1 0.000 180.0 2 0.483 0.0 3 torsion 3 1 16 5 0.000 0.0 1 0.000 180.0 2 0.267 0.0 3 torsion 5 1 16 1 0.000 0.0 1 0.000 180.0 2 0.483 0.0 3 torsion 5 1 16 5 0.000 0.0 1 0.000 180.0 2 0.267 0.0 3 torsion 1 1 17 1 0.000 0.0 1 0.000 180.0 2 0.500 0.0 3 torsion 1 1 17 7 -0.235 0.0 1 -0.150 180.0 2 0.175 0.0 3 torsion 5 1 17 1 0.000 0.0 1 0.000 180.0 2 0.550 0.0 3 torsion 5 1 17 7 0.000 0.0 1 0.000 180.0 2 0.175 0.0 3 torsion 15 1 17 1 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 15 1 17 7 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 17 1 17 1 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 17 1 17 7 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 1 1 18 1 0.000 0.0 1 0.000 180.0 2 0.500 0.0 3 torsion 1 1 18 7 -0.235 0.0 1 -0.150 180.0 2 0.175 0.0 3 torsion 5 1 18 1 0.000 0.0 1 0.000 180.0 2 0.550 0.0 3 torsion 5 1 18 7 0.000 0.0 1 0.000 180.0 2 0.175 0.0 3 torsion 5 1 18 9 0.000 0.0 1 0.000 180.0 2 0.125 0.0 3 torsion 1 1 19 1 0.000 0.0 1 0.300 180.0 2 0.167 0.0 3 torsion 1 1 19 2 0.000 0.0 1 0.000 180.0 2 0.167 0.0 3 torsion 1 1 19 5 0.000 0.0 1 0.000 180.0 2 0.272 0.0 3 torsion 1 1 19 6 0.000 0.0 1 0.000 180.0 2 0.167 0.0 3 torsion 1 1 19 19 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 torsion 2 1 19 1 0.000 0.0 1 0.000 180.0 2 0.167 0.0 3 torsion 2 1 19 2 0.000 0.0 1 0.000 180.0 2 0.400 0.0 3 torsion 2 1 19 5 0.000 0.0 1 0.000 180.0 2 0.167 0.0 3 torsion 5 1 19 1 0.000 0.0 1 0.000 180.0 2 0.200 0.0 3 torsion 5 1 19 2 0.000 0.0 1 0.000 180.0 2 0.117 0.0 3 torsion 5 1 19 5 0.000 0.0 1 0.000 180.0 2 0.176 0.0 3 torsion 5 1 19 6 0.000 0.0 1 0.000 180.0 2 0.210 0.0 3 torsion 5 1 19 19 0.000 0.0 1 0.000 180.0 2 0.270 0.0 3 torsion 19 1 19 1 0.000 0.0 1 0.000 180.0 2 0.167 0.0 3 torsion 19 1 19 5 0.000 0.0 1 0.000 180.0 2 0.167 0.0 3 torsion 1 1 22 1 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 1 1 22 5 0.000 0.0 1 0.000 180.0 2 0.267 0.0 3 torsion 1 1 22 22 0.300 0.0 1 0.000 180.0 2 0.450 0.0 3 torsion 1 1 22 49 0.000 0.0 1 0.000 180.0 2 0.530 0.0 3 torsion 2 1 22 5 0.000 0.0 1 0.000 180.0 2 0.267 0.0 3 torsion 2 1 22 22 0.300 0.0 1 0.000 180.0 2 0.450 0.0 3 torsion 5 1 22 1 0.000 0.0 1 0.000 180.0 2 0.690 0.0 3 torsion 5 1 22 5 0.000 0.0 1 0.000 180.0 2 0.690 0.0 3 torsion 5 1 22 22 0.000 0.0 1 0.000 180.0 2 0.120 0.0 3 torsion 5 1 22 49 0.000 0.0 1 0.000 180.0 2 0.530 0.0 3 torsion 22 1 22 1 0.200 0.0 1 0.270 180.0 2 0.093 0.0 3 torsion 22 1 22 5 0.000 0.0 1 0.000 180.0 2 0.120 0.0 3 torsion 22 1 22 22 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 torsion 37 1 22 5 0.000 0.0 1 0.000 180.0 2 0.530 0.0 3 torsion 37 1 22 22 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 43 1 22 5 0.000 0.0 1 0.000 180.0 2 0.530 0.0 3 torsion 43 1 22 22 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 1 1 25 1 -0.150 0.0 1 0.000 180.0 2 0.500 0.0 3 torsion 1 1 25 2 -0.050 0.0 1 -0.100 180.0 2 0.300 0.0 3 torsion 1 1 25 5 -0.530 0.0 1 -0.400 180.0 2 0.600 0.0 3 torsion 5 1 25 1 0.050 0.0 1 0.000 180.0 2 0.420 0.0 3 torsion 5 1 25 2 0.050 0.0 1 0.000 180.0 2 0.200 0.0 3 torsion 5 1 25 5 0.000 0.0 1 0.000 180.0 2 0.428 0.0 3 torsion 1 1 29 1 0.400 0.0 1 0.030 180.0 2 0.500 0.0 3 torsion 1 1 29 5 0.000 0.0 1 0.200 180.0 2 0.200 0.0 3 torsion 5 1 29 1 0.000 0.0 1 0.000 180.0 2 0.340 0.0 3 torsion 5 1 29 5 0.000 0.0 1 0.000 180.0 2 0.250 0.0 3 torsion 1 1 31 1 0.000 0.0 1 0.000 180.0 2 0.152 0.0 3 torsion 1 1 31 5 0.000 0.0 1 0.000 180.0 2 0.152 0.0 3 torsion 5 1 31 1 0.000 0.0 1 0.000 180.0 2 0.127 0.0 3 torsion 5 1 31 5 0.000 0.0 1 0.000 180.0 2 0.132 0.0 3 torsion 1 1 32 1 0.000 0.0 1 -0.050 180.0 2 0.160 0.0 3 torsion 1 1 32 5 0.000 0.0 1 0.000 180.0 2 0.070 0.0 3 torsion 5 1 32 1 0.000 0.0 1 0.000 180.0 2 0.089 0.0 3 torsion 5 1 32 5 0.000 0.0 1 0.000 180.0 2 0.071 0.0 3 torsion 1 1 33 1 0.000 0.0 1 0.000 180.0 2 0.021 0.0 3 torsion 1 1 33 5 0.000 0.0 1 0.000 180.0 2 0.021 0.0 3 torsion 5 1 33 1 0.000 0.0 1 0.000 180.0 2 0.021 0.0 3 torsion 5 1 33 5 0.000 0.0 1 0.000 180.0 2 0.021 0.0 3 torsion 5 1 33 33 0.000 0.0 1 0.000 180.0 2 0.021 0.0 3 torsion 1 1 34 1 -0.620 0.0 1 0.300 180.0 2 0.350 0.0 3 torsion 1 1 34 5 0.000 0.0 1 -0.200 180.0 2 0.300 0.0 3 torsion 5 1 34 1 0.000 0.0 1 0.000 180.0 2 0.360 0.0 3 torsion 5 1 34 5 0.000 0.0 1 0.000 180.0 2 0.270 0.0 3 torsion 1 1 35 1 -0.440 0.0 1 -0.330 180.0 2 0.600 0.0 3 torsion 1 1 35 5 0.000 0.0 1 -0.200 180.0 2 0.300 0.0 3 torsion 5 1 35 1 0.000 0.0 1 0.000 180.0 2 0.360 0.0 3 torsion 5 1 35 5 0.000 0.0 1 0.000 180.0 2 0.270 0.0 3 torsion 1 1 37 20 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 1 1 37 37 0.340 0.0 1 0.000 180.0 2 -0.900 0.0 3 torsion 1 1 37 43 0.340 0.0 1 0.000 180.0 2 -0.600 0.0 3 torsion 2 1 37 20 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 2 1 37 43 -0.440 0.0 1 0.000 180.0 2 0.100 0.0 3 torsion 5 1 37 2 0.000 0.0 1 0.000 180.0 2 -0.240 0.0 3 torsion 5 1 37 20 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 5 1 37 37 0.000 0.0 1 0.000 180.0 2 -0.316 0.0 3 torsion 5 1 37 43 0.000 0.0 1 0.000 180.0 2 -0.316 0.0 3 torsion 22 1 37 20 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 22 1 37 43 0.000 0.0 1 0.000 180.0 2 0.100 0.0 3 torsion 5 1 38 22 0.000 0.0 1 0.000 180.0 2 0.540 0.0 3 torsion 1 1 39 1 -0.200 0.0 1 0.730 180.0 2 0.800 0.0 3 torsion 1 1 39 48 0.000 0.0 1 0.120 180.0 2 0.100 0.0 3 torsion 2 1 39 1 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 2 1 39 48 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 5 1 39 1 0.000 0.0 1 0.000 180.0 2 0.520 0.0 3 torsion 5 1 39 48 0.000 0.0 1 0.000 180.0 2 0.250 0.0 3 torsion 8 1 39 1 0.000 0.0 1 0.000 180.0 2 0.350 0.0 3 torsion 1 1 41 2 0.000 0.0 1 0.000 180.0 2 0.400 0.0 3 torsion 1 1 41 20 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 5 1 41 2 0.000 0.0 1 0.000 180.0 2 0.350 0.0 3 torsion 5 1 41 20 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 1 1 43 7 0.000 0.0 1 0.000 180.0 2 -0.600 0.0 3 torsion 1 1 43 37 0.000 0.0 1 0.000 180.0 2 -1.200 0.0 3 torsion 2 1 43 7 0.000 0.0 1 0.000 180.0 2 -0.600 0.0 3 torsion 2 1 43 37 -0.440 0.0 1 0.000 180.0 2 0.100 0.0 3 torsion 5 1 43 7 0.000 0.0 1 0.000 180.0 2 -0.316 0.0 3 torsion 5 1 43 37 0.000 0.0 1 0.000 180.0 2 -0.316 0.0 3 torsion 22 1 43 7 0.000 0.0 1 0.000 180.0 2 -1.750 0.0 3 torsion 22 1 43 37 0.000 0.0 1 0.000 180.0 2 0.700 0.0 3 torsion 1 1 46 7 0.000 0.0 1 0.410 180.0 2 0.000 0.0 3 torsion 5 1 46 7 0.000 0.0 1 0.000 180.0 2 0.060 0.0 3 torsion 1 1 50 50 -0.440 0.0 1 0.240 180.0 2 0.060 0.0 3 torsion 5 1 50 50 0.000 0.0 1 0.000 180.0 2 -0.240 0.0 3 torsion 50 1 50 50 0.100 0.0 1 0.000 180.0 2 0.500 0.0 3 torsion 1 1 70 71 -1.340 0.0 1 1.020 180.0 2 -0.900 0.0 3 torsion 5 1 70 71 0.000 0.0 1 0.000 180.0 2 -0.620 0.0 3 torsion 1 1 71 1 1.200 0.0 1 0.200 180.0 2 0.150 0.0 3 torsion 1 1 71 5 0.730 0.0 1 0.270 180.0 2 0.680 0.0 3 torsion 1 1 71 70 -0.250 0.0 1 0.200 180.0 2 0.000 0.0 3 torsion 5 1 71 1 0.000 0.0 1 0.000 180.0 2 0.130 0.0 3 torsion 5 1 71 5 0.180 0.0 1 0.000 180.0 2 0.275 0.0 3 torsion 5 1 71 70 0.000 0.0 1 0.000 180.0 2 -0.270 0.0 3 torsion 6 1 71 1 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 6 1 71 5 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 6 1 71 70 -3.870 0.0 1 5.700 180.0 2 0.000 0.0 3 torsion 5 1 72 3 0.000 0.0 1 0.000 180.0 2 -1.000 0.0 3 torsion 5 1 72 20 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 1 2 2 1 -0.100 0.0 1 10.000 180.0 2 0.000 0.0 3 torsion 1 2 2 2 -0.270 0.0 1 10.000 180.0 2 0.000 0.0 3 torsion 1 2 2 3 0.000 0.0 1 15.000 180.0 2 0.000 0.0 3 torsion 1 2 2 5 0.000 0.0 1 12.500 180.0 2 0.000 0.0 3 torsion 1 2 2 6 -1.200 0.0 1 16.250 180.0 2 0.000 0.0 3 torsion 1 2 2 12 0.320 0.0 1 15.500 180.0 2 0.000 0.0 3 torsion 1 2 2 14 -1.320 0.0 1 15.500 180.0 2 0.000 0.0 3 torsion 1 2 2 19 0.000 0.0 1 15.000 180.0 2 0.000 0.0 3 torsion 1 2 2 37 0.000 0.0 1 15.000 180.0 2 0.000 0.0 3 torsion 2 2 2 2 -0.930 0.0 1 8.000 180.0 2 0.000 0.0 3 torsion 2 2 2 3 0.000 0.0 1 15.000 180.0 2 0.000 0.0 3 torsion 2 2 2 4 0.000 0.0 1 15.000 180.0 2 0.000 0.0 3 torsion 2 2 2 5 0.000 0.0 1 9.000 180.0 2 -1.060 0.0 3 torsion 2 2 2 6 0.000 0.0 1 16.250 180.0 2 0.000 0.0 3 torsion 2 2 2 8 0.000 0.0 1 15.000 180.0 2 0.000 0.0 3 torsion 2 2 2 9 0.000 0.0 1 12.000 180.0 2 0.000 0.0 3 torsion 2 2 2 11 0.000 0.0 1 15.000 180.0 2 0.000 0.0 3 torsion 2 2 2 12 0.000 0.0 1 15.000 180.0 2 0.000 0.0 3 torsion 2 2 2 13 0.000 0.0 1 15.000 180.0 2 0.000 0.0 3 torsion 2 2 2 14 0.000 0.0 1 15.000 180.0 2 0.000 0.0 3 torsion 2 2 2 19 0.000 0.0 1 15.000 180.0 2 0.000 0.0 3 torsion 2 2 2 22 -0.270 0.0 1 15.000 180.0 2 0.000 0.0 3 torsion 2 2 2 25 0.000 0.0 1 16.250 180.0 2 0.000 0.0 3 torsion 2 2 2 37 1.000 0.0 1 15.000 180.0 2 0.000 0.0 3 torsion 2 2 2 40 0.000 0.0 1 15.000 180.0 2 0.000 0.0 3 torsion 2 2 2 41 0.000 0.0 1 15.000 180.0 2 0.000 0.0 3 torsion 2 2 2 42 0.000 0.0 1 15.000 180.0 2 2.600 0.0 3 torsion 2 2 2 46 0.000 0.0 1 8.000 180.0 2 0.000 0.0 3 torsion 3 2 2 3 0.000 0.0 1 8.700 180.0 2 0.000 0.0 3 torsion 3 2 2 5 0.000 0.0 1 15.000 180.0 2 0.000 0.0 3 torsion 3 2 2 14 -0.500 0.0 1 15.500 180.0 2 0.000 0.0 3 torsion 4 2 2 5 0.000 0.0 1 15.000 180.0 2 0.000 0.0 3 torsion 5 2 2 5 0.000 0.0 1 15.000 180.0 2 0.000 0.0 3 torsion 5 2 2 6 0.000 0.0 1 16.250 180.0 2 0.000 0.0 3 torsion 5 2 2 8 0.000 0.0 1 15.000 180.0 2 0.000 0.0 3 torsion 5 2 2 9 0.000 0.0 1 12.000 180.0 2 0.000 0.0 3 torsion 5 2 2 11 0.000 0.0 1 15.000 180.0 2 0.000 0.0 3 torsion 5 2 2 12 0.000 0.0 1 15.000 180.0 2 0.000 0.0 3 torsion 5 2 2 13 0.000 0.0 1 15.000 180.0 2 0.000 0.0 3 torsion 5 2 2 14 -1.000 0.0 1 15.000 180.0 2 0.000 0.0 3 torsion 5 2 2 19 0.000 0.0 1 15.000 180.0 2 0.000 0.0 3 torsion 5 2 2 22 0.000 0.0 1 15.000 180.0 2 0.000 0.0 3 torsion 5 2 2 25 0.000 0.0 1 16.250 180.0 2 0.000 0.0 3 torsion 5 2 2 37 0.000 0.0 1 15.000 180.0 2 0.000 0.0 3 torsion 5 2 2 40 0.000 0.0 1 15.000 180.0 2 -1.060 0.0 3 torsion 5 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