############################## ## ## ## Force Field Definition ## ## ## ############################## forcefield MM3-2000 bondunit 71.94 bond-cubic -2.55 bond-quartic 3.793125 !! (7/12)*bond-cubic^2 angleunit 0.02191418 angle-cubic -0.014 angle-quartic 0.000056 angle-pentic -0.0000007 angle-sextic 0.000000022 strbndunit 2.51118 angangunit -0.02191418 opbendtype ALLINGER opbendunit 0.02191418 opbend-cubic -0.014 opbend-quartic 0.000056 opbend-pentic -0.0000007 opbend-sextic 0.000000022 torsionunit 0.5 strtorunit -5.9975 vdwtype MM3-HBOND radiusrule ARITHMETIC radiustype R-MIN radiussize RADIUS epsilonrule GEOMETRIC a-expterm 184000.0 b-expterm 12.0 c-expterm 2.25 vdw-14-scale 1.0 chg-14-scale 1.0 electric 332.0538 dielectric 1.5 ############################# ## ## ## Literature References ## ## ## ############################# N. L. Allinger, Y. H. Yuh and J.-H. Lii, "Molecular Mechanics. The MM3 Force Field for Hydrocarbons. 1", J. Am. Chem. Soc., 111, 8551-8566 (1989) J.-H. Lii and N. L. Allinger, "Molecular Mechanics. The MM3 Force Field for Hydrocarbons. 2. Vibrational Frequencies and Thermodynamics", J. Am. Chem. Soc., 111, 8566-8575 (1989) J.-H. Lii and N. L. Allinger, "Molecular Mechanics. The MM3 Force Field for Hydrocarbons. 3. The van der Waals' Potentials and Crystal Data for Aliphatic and Aromatic Hydrocarbons", J. Am. Chem. Soc., 111, 8576-8582 (1989) N. L. Allinger, H. J. Geise, W. Pyckhout, L. A. Paquette and J. C. Gallucci, "Structures of Norbornane and Dodecahedrane by Molecular Mechanics Calculations (MM3), X-ray Crystallography, and Electron Diffraction", J. Am. Chem. Soc., 111, 1106-1114 (1989) [torsion-stretch] N. L. Allinger, F. Li and L. Yan, "Molecular Mechanics. The MM3 Force Field for Alkenes", J. Comput. Chem., 11, 848-867 (1990) N. L. Allinger, F. Li, L. Yan and J. C. Tai, "Molecular Mechanics (MM3) Calculations on Conjugated Hydrocarbons", J. Comput. Chem., 11, 868-895 (1990) J.-H. Lii and N. L. Allinger, "Directional Hydrogen Bonding in the MM3 Force Field. I", J. Phys. Org. Chem., 7, 591-609 (1994) J.-H. Lii and N. L. Allinger, "Directional Hydrogen Bonding in the MM3 Force Field. II", J. Comput. Chem., 19, 1001-1016 (1998) All parameters in this file are from the "MM3 PARAMETERS (2000)", 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" 6 12.000 2 atom 5 H "EXCEPT ON N,O,S" 1 1.008 1 atom 6 O "C-O-H, C-O-C, O-O" 8 15.995 2 atom 7 O "O=C CARBONYL" 8 15.995 1 atom 8 N "NSP3" 7 14.003 3 atom 9 N "NSP2" 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 * "NOT USED" 0 0.000 0 atom 21 H "-OH ALCOHOL" 1 1.008 1 atom 22 C "CYCLOPROPANE" 6 12.000 4 atom 23 H "NH AMINE/IMINE" 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-N-C=O AMIDE" 1 1.008 1 atom 29 C* "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=C-/PYR (DELOCLZD)" 7 14.003 2 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 2 atom 42 S "SSP2 THIOPHENE" 16 31.972 2 atom 43 N "=N-O AZOXY (LOCAL)" 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 "NITRO" 7 14.003 3 atom 47 O "CARBOXYLATE ION" 8 15.995 1 atom 48 H "AMMONIUM" 1 1.008 1 atom 49 O "EPOXY" 8 15.995 2 atom 50 C "BENZENE (LOCALIZED)" 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 56 C "CSP3 CYCLOBUTANE" 6 12.000 4 atom 57 C "CSP2 CYCLOBUTENE" 6 12.000 3 atom 58 C "C=O CYCLOBUTANONE" 6 12.000 3 atom 59 Mg "MAGNESIUM" 12 24.301 2 atom 60 P "PHOSPHORUS (V)" 15 30.994 4 atom 61 Fe "IRON (II)" 26 55.847 2 atom 62 Fe "IRON (III)" 26 55.847 3 atom 63 Ni "NICKEL (II)" 28 58.710 2 atom 64 Ni "NICKEL (III)" 28 58.710 3 atom 65 Co "COBALT (II)" 27 58.933 2 atom 66 Co "COBALT (III)" 27 58.933 3 atom 67 C "C=O CYCLOPROPANONE" 6 12.000 3 atom 68 C "ALLENE CSP =C=" 6 12.000 2 atom 69 O "AMINE OXIDE OXYGEN" 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 (LOCALZD)" 7 14.003 2 atom 73 H "H-O ENOL/PHENOL" 1 1.008 1 atom 74 S "S=C" 16 31.972 1 atom 75 O "O-H, O-C (CARBOXYL)" 8 15.995 2 atom 76 O "O=C-C=O" 8 15.995 1 atom 77 O "O=C-O-H (ACID)" 8 15.995 1 atom 78 O "O=C-O-C (ESTER)" 8 15.995 1 atom 79 O "O=C-N< (AMIDE)" 8 15.995 1 atom 80 O "O=C-X (HALIDE)" 8 15.995 1 atom 81 O "O=C-C=C<" 8 15.995 1 atom 82 O "O=C-O-C=O" 8 15.995 1 atom 83 O "O=C(OH)(OH)" 8 15.995 1 atom 84 O "O=C(OH)(OC)" 8 15.995 1 atom 85 O "O=C(OH)(N<)" 8 15.995 1 atom 86 O "O=C(OH)(X)" 8 15.995 1 atom 87 O "O=C(OH)(C=C<)" 8 15.995 1 atom 88 O "O=C(OH)(O-C=O)" 8 15.995 1 atom 89 O "O=C(O-C)(OC)" 8 15.995 1 atom 90 O "O=C(O-C)(N<)" 8 15.995 1 atom 91 O "O=C(O-C)(X)" 8 15.995 1 atom 92 O "O=C(O-C)(C=C<)" 8 15.995 1 atom 93 O "O=C(O-C)(O-C=O)" 8 15.995 1 atom 94 O "O=C(N<)(N<)" 8 15.995 1 atom 95 O "O=C(N<)(X)" 8 15.995 1 atom 96 O "O=C(N<)(C=C<)" 8 15.995 1 atom 97 O "O=C(N<)(O-C=O)" 8 15.995 1 atom 98 O "O=C(X)(X)" 8 15.995 1 atom 99 O "O=C(X)(C=C<)" 8 15.995 1 atom 100 O "O=C(X)(O-C=O)" 8 15.995 1 atom 101 O "O=C(C=C)(C=C)" 8 15.995 1 atom 102 O "O=C(C=C)(O-C=O)" 8 15.995 1 atom 103 O "O=C(O-C=O)(O-C=O)" 8 15.995 1 atom 104 S "-S-S- DISULFIDE" 16 31.972 2 atom 105 S "-S- POLYSULFIDE" 16 31.972 2 atom 106 C "=C=O KETENE" 6 12.000 2 atom 107 N "-N=N- AZO (LOCAL)" 7 14.003 2 atom 108 N "=N-OH OXIME" 7 14.003 2 atom 109 N "-N= AZOXY (LOCAL)" 7 14.003 2 atom 110 N+ "-N(+)= IMMINIUM" 7 14.003 2 atom 111 N+ "-N(+)= PYRIDINIUM" 7 14.003 2 atom 112 * "NOT USED" 0 0.000 0 atom 113 CH "C FERROCENE-H" 6 12.000 3 atom 114 CP "C FERROCENE-C" 6 12.000 3 atom 115 O "O=C(C=O)(C=O)" 8 15.995 1 atom 116 O "O=C(C=O)(OH)" 8 15.995 1 atom 117 O "O=C(C=O)(OC)" 8 15.995 1 atom 118 O "O=C(C=O)(N<)" 8 15.995 1 atom 119 O "O=C(C=O)(X)" 8 15.995 1 atom 120 O "O=C(C=O)(C=C<)" 8 15.995 1 atom 121 O "O=C(C=O)(O-C=O)" 8 15.995 1 atom 122 * "NOT USED" 0 0.000 0 atom 123 * "NOT USED" 0 0.000 0 atom 124 H "H-C ACETYLENE" 1 1.008 1 atom 125 Ca "CALCIUM" 20 39.963 0 atom 126 Sr "STRONTIUM" 38 87.906 0 atom 127 Ba "BARIUM" 56 135.905 0 atom 128 La "LANTHANUM" 57 138.906 0 atom 129 Ce "CERIUM" 58 139.905 0 atom 130 Pr "PRAESEODYMIUM" 59 140.907 0 atom 131 Nd "NEODYMIUM" 60 141.908 0 atom 132 Pm "PROMETHIUM" 61 145.000 0 atom 133 Sm "SAMARIUM" 62 151.920 0 atom 134 Eu "EUROPIUM" 63 152.921 0 atom 135 Gd "GADOLINIUM" 64 157.924 0 atom 136 Tb "TERBIUM" 65 159.925 0 atom 137 Dy "DYSPROSIUM" 66 163.929 0 atom 138 Ho "HOLMIUM" 67 164.930 0 atom 139 Er "ERBIUM" 68 165.930 0 atom 140 Tm "THULIUM" 69 168.934 0 atom 141 Yb "YTTERBIUM" 70 173.939 0 atom 142 Lu "LUTETIUM" 71 174.941 0 atom 143 N "=N-O AXOXY (DELOC)" 7 14.003 2 atom 144 N "-N= AZOXY (DELOC)" 7 14.003 2 atom 145 O ">N-OH HYDROXYAMINE" 8 15.995 2 atom 146 N ">N-OH HYDROXYAMINE" 7 14.003 3 atom 147 * "NOT USED" 0 0.000 0 atom 148 O "-O- ANHYDRIDE (LOCL)" 8 15.995 2 atom 149 O "-O- ANHYDRIDE (DELO)" 8 15.995 2 atom 150 N "NSP3 HYDRAZINE" 7 14.003 3 atom 151 N "NSP2 AMIDE (DELOC)" 7 14.003 3 atom 152 * "NOT USED" 0 0.000 0 atom 153 P ">P=O PHOSPHATE" 15 30.994 4 atom 154 S ">SO2 SULFONAMIDE" 16 31.972 4 atom 155 N "NSP3 SULFONAMIDE" 7 14.003 3 atom 156 * "NOT USED" 0 0.000 0 atom 157 * "NOT USED" 0 0.000 0 atom 158 * "NOT USED" 0 0.000 0 atom 159 O "O-P=O PHOSPHATE" 8 15.995 2 atom 160 C "C=C NUCLEIC ACID" 6 12.000 3 atom 161 C "C=C NUCLEIC ACID" 6 12.000 3 atom 162 C "C=O NUCLEIC ACID" 6 12.000 3 atom 163 Li "LITHIUM" 3 6.941 1 atom 164 N "NSP3 LI-AMIDE" 7 14.003 3 ################################ ## ## ## Van der Waals Parameters ## ## ## ################################ vdw 1 2.0400 0.0270 vdw 2 1.9600 0.0560 vdw 3 1.9400 0.0560 vdw 4 1.9400 0.0560 vdw 5 1.6200 0.0200 0.923 vdw 6 1.8200 0.0590 vdw 7 1.8200 0.0590 vdw 8 1.9300 0.0430 vdw 9 1.9300 0.0430 vdw 10 1.9300 0.0430 vdw 11 1.7100 0.0750 vdw 12 2.0700 0.2400 vdw 13 2.2200 0.3200 vdw 14 2.3600 0.4240 vdw 15 2.1500 0.2020 vdw 16 2.1500 0.2020 vdw 17 2.1500 0.2020 vdw 18 2.1500 0.2020 vdw 19 2.2900 0.1400 vdw 20 0.0000 0.0000 vdw 21 1.6000 0.0160 0.923 vdw 22 1.9400 0.0450 vdw 23 1.6000 0.0180 0.923 vdw 24 0.9000 0.0150 0.923 vdw 25 2.2200 0.1680 vdw 26 2.1500 0.0140 vdw 27 2.1500 0.0140 vdw 28 1.6000 0.0150 0.923 vdw 29 1.9400 0.0300 vdw 30 1.9400 0.0560 vdw 31 2.4400 0.2000 vdw 32 2.5900 0.2700 vdw 33 2.7400 0.3400 vdw 34 2.2900 0.2760 vdw 35 2.4400 0.3680 vdw 36 1.6170 0.0200 0.923 vdw 37 1.9300 0.0430 vdw 38 1.9600 0.0560 vdw 39 1.9300 0.0430 vdw 40 1.9300 0.0430 vdw 41 1.8200 0.0590 vdw 42 2.1500 0.2020 vdw 43 1.9300 0.0430 vdw 44 1.6200 0.0200 0.923 vdw 45 1.9300 0.0430 vdw 46 1.9300 0.0430 vdw 47 1.8200 0.0590 vdw 48 1.6000 0.0340 0.923 vdw 49 1.8200 0.0590 vdw 50 1.9600 0.0560 vdw 51 1.5300 0.0260 vdw 52 1.6000 0.0900 vdw 53 1.9900 0.2680 vdw 54 2.1500 0.3580 vdw 55 2.2800 0.4950 vdw 56 2.0400 0.0270 vdw 57 1.9600 0.0560 vdw 58 1.9400 0.0560 vdw 59 2.2000 0.0150 vdw 60 2.2000 0.1680 vdw 61 2.2000 0.0200 vdw 62 2.2000 0.0200 vdw 63 2.2000 0.0200 vdw 64 2.2000 0.0200 vdw 65 2.2000 0.0200 vdw 66 2.2000 0.0200 vdw 67 1.9400 0.0560 vdw 68 1.9400 0.0560 vdw 69 1.8200 0.0590 vdw 70 1.8200 0.0590 vdw 71 1.9400 0.0560 vdw 72 1.9300 0.0430 vdw 73 1.6000 0.0150 0.923 vdw 74 2.1500 0.2020 vdw 75 1.8200 0.0590 vdw 76 1.8200 0.0590 vdw 77 1.8200 0.0590 vdw 78 1.8200 0.0590 vdw 79 1.8200 0.0590 vdw 80 1.8200 0.0590 vdw 81 1.8200 0.0590 vdw 82 1.8200 0.0590 vdw 83 1.8200 0.0590 vdw 84 1.8200 0.0590 vdw 85 1.8200 0.0590 vdw 86 1.8200 0.0590 vdw 87 1.8200 0.0590 vdw 88 1.8200 0.0590 vdw 89 1.8200 0.0590 vdw 90 1.8200 0.0590 vdw 91 1.8200 0.0590 vdw 92 1.8200 0.0590 vdw 93 1.8200 0.0590 vdw 94 1.8200 0.0590 vdw 95 1.8200 0.0590 vdw 96 1.8200 0.0590 vdw 97 1.8200 0.0590 vdw 98 1.8200 0.0590 vdw 99 1.8200 0.0590 vdw 100 1.8200 0.0590 vdw 101 1.8200 0.0590 vdw 102 1.8200 0.0590 vdw 103 1.8200 0.0590 vdw 104 2.1500 0.2020 vdw 105 2.1500 0.2020 vdw 106 1.9400 0.0560 vdw 107 1.9300 0.0430 vdw 108 1.9300 0.0430 vdw 109 1.9300 0.0430 vdw 110 1.9400 0.0440 vdw 111 1.9300 0.0430 vdw 112 0.0000 0.0000 vdw 113 1.9600 0.0560 vdw 114 1.9600 0.0560 vdw 115 1.8200 0.0590 vdw 116 1.8200 0.0590 vdw 117 1.8200 0.0590 vdw 118 1.8200 0.0590 vdw 119 1.8200 0.0590 vdw 120 1.8200 0.0590 vdw 121 1.8200 0.0590 vdw 122 0.0000 0.0000 vdw 123 0.0000 0.0000 vdw 124 1.6200 0.0200 0.923 vdw 125 2.8100 0.1340 vdw 126 3.0000 0.1850 vdw 127 3.0700 0.2330 vdw 128 2.7800 0.3120 vdw 129 2.7400 0.3400 vdw 130 2.7300 0.3490 vdw 131 2.7300 0.3490 vdw 132 2.7200 0.3580 vdw 133 2.7100 0.3650 vdw 134 2.9400 0.2710 vdw 135 2.7100 0.3650 vdw 136 2.7000 0.3720 vdw 137 2.6900 0.3790 vdw 138 2.6700 0.3930 vdw 139 2.6700 0.3930 vdw 140 2.6700 0.3930 vdw 141 2.7900 0.2980 vdw 142 2.6500 0.4070 vdw 143 1.9300 0.0430 vdw 144 1.9300 0.0430 vdw 145 1.8200 0.0590 vdw 146 1.9300 0.0430 vdw 147 0.0000 0.0000 vdw 148 1.8200 0.0600 vdw 149 1.8200 0.0600 vdw 150 1.9300 0.0430 vdw 151 1.9300 0.0430 vdw 152 0.0000 0.0000 vdw 153 2.2200 0.1680 vdw 154 2.1500 0.2020 vdw 155 1.9300 0.0430 vdw 159 1.8200 0.0590 vdw 160 1.9600 0.0560 vdw 161 1.9600 0.0560 vdw 162 1.9400 0.0560 vdw 163 2.5500 0.0070 vdw 164 1.9300 0.0430 ##################################### ## ## ## Van der Waals Pair Parameters ## ## ## ##################################### vdwpr 1 5 3.5600 0.0230 vdwpr 1 36 3.5570 0.0230 vdwpr 19 113 2.4500 15.0000 vdwpr 19 114 2.4500 15.0000 vdwpr 31 113 2.5000 15.0000 vdwpr 31 114 2.5000 15.0000 vdwpr 32 113 2.7100 15.0000 vdwpr 32 114 2.7100 15.0000 vdwpr 33 113 2.7800 15.0000 vdwpr 33 114 2.7800 15.0000 vdwpr 61 113 2.0600 15.0000 vdwpr 61 114 2.0600 15.0000 vdwpr 63 113 2.2000 15.0000 vdwpr 63 114 2.2000 15.0000 vdwpr 65 113 2.1200 15.0000 vdwpr 65 114 2.1200 15.0000 vdwpr 113 125 2.6100 15.0000 vdwpr 113 126 2.7500 15.0000 vdwpr 113 127 2.9000 15.0000 vdwpr 113 133 2.7900 15.0000 vdwpr 113 134 2.7900 15.0000 vdwpr 113 141 2.6200 15.0000 vdwpr 114 125 2.6100 15.0000 vdwpr 114 126 2.7500 15.0000 vdwpr 114 127 2.9000 15.0000 vdwpr 114 133 2.7900 15.0000 vdwpr 114 134 2.7900 15.0000 vdwpr 114 141 2.6200 15.0000 ################################### ## ## ## Hydrogen Bonding Parameters ## ## ## ################################### hbond 2 21 2.6500 0.5500 hbond 2 23 3.0000 0.1000 hbond 2 28 2.6200 0.8600 hbond 2 44 2.8300 0.2000 hbond 2 73 3.0000 0.7500 hbond 2 124 2.9600 0.2500 hbond 4 21 2.6000 0.5100 hbond 4 23 2.8700 0.2600 hbond 4 28 2.5400 0.9300 hbond 4 124 2.8200 0.3400 hbond 6 21 2.1100 3.0000 hbond 6 23 2.3800 1.3000 hbond 6 24 2.1400 3.3000 hbond 6 28 2.0300 5.1400 hbond 6 44 2.6800 0.1500 hbond 6 48 1.7200 13.8000 hbond 6 73 2.2500 3.1500 hbond 6 124 2.3000 1.7000 hbond 7 21 2.0700 2.5500 hbond 7 23 2.3900 1.1000 hbond 7 24 2.0500 3.0000 hbond 7 28 2.0700 4.4400 hbond 7 48 2.0000 6.0000 hbond 7 73 2.0300 5.1000 hbond 7 124 2.3300 1.3900 hbond 8 21 2.1500 4.7000 hbond 8 23 2.4000 2.2800 hbond 8 24 2.2200 2.1000 hbond 8 28 2.1300 7.7800 hbond 8 48 1.6870 22.4220 hbond 8 73 2.2200 1.5000 hbond 8 124 2.3000 3.5300 hbond 11 21 2.0500 0.4500 hbond 11 23 2.0500 0.3000 hbond 11 24 2.0500 0.9000 hbond 11 28 2.0500 0.6000 hbond 11 73 2.0500 0.6000 hbond 12 21 2.8000 1.1000 hbond 12 23 3.1400 0.4400 hbond 12 24 2.4300 0.9000 hbond 12 28 2.7700 1.8200 hbond 12 73 2.4300 0.6000 hbond 12 124 3.0900 0.6700 hbond 13 21 2.5800 1.2000 hbond 13 23 2.5800 0.3000 hbond 13 24 2.5800 0.9000 hbond 13 28 2.5800 0.6000 hbond 13 73 2.5800 0.6000 hbond 14 21 2.7200 0.9000 hbond 14 23 2.7200 0.6000 hbond 14 24 2.7200 0.6000 hbond 14 28 2.7200 0.3000 hbond 14 73 2.7200 0.3000 hbond 15 21 2.6800 1.3500 hbond 15 23 2.5100 0.3000 hbond 15 24 2.5100 0.6000 hbond 15 28 2.5100 0.3000 hbond 15 44 2.9400 0.7000 hbond 15 73 2.5100 0.3000 hbond 17 21 2.5500 0.6000 hbond 17 23 2.5500 0.1500 hbond 17 24 2.5500 0.3000 hbond 17 28 2.5500 0.3000 hbond 17 73 2.5500 0.3000 hbond 21 22 2.4000 1.0600 hbond 21 37 1.7400 3.7200 hbond 21 47 2.0700 5.0000 hbond 21 50 2.6500 0.5500 hbond 21 79 1.9500 3.4600 hbond 22 23 2.6900 0.4270 hbond 22 28 2.3700 1.7560 hbond 22 124 2.6300 0.6580 hbond 23 37 2.2500 0.6750 hbond 23 47 2.3100 2.4300 hbond 23 50 3.0000 0.1000 hbond 23 79 2.1900 1.5900 hbond 23 150 2.4000 2.2800 hbond 24 37 2.2200 2.1000 hbond 24 75 2.1400 1.4500 hbond 24 77 1.8300 4.9500 hbond 28 37 2.2200 1.5000 hbond 28 47 2.0500 8.2800 hbond 28 50 3.0000 0.7500 hbond 28 79 1.9600 5.2400 hbond 37 73 2.2200 1.5000 hbond 44 50 2.8300 0.2000 hbond 47 48 1.7900 32.1000 hbond 47 124 2.2100 3.7600 hbond 50 73 3.0000 0.7500 hbond 79 124 2.1100 2.2800 ################################## ## ## ## Bond Stretching Parameters ## ## ## ################################## bond 1 1 4.490 1.5247 bond 1 2 6.300 1.4990 bond 1 3 4.800 1.5090 bond 1 4 5.500 1.4700 bond 1 5 4.740 1.1120 bond 1 6 5.700 1.4130 bond 1 8 5.300 1.4480 bond 1 9 5.210 1.4460 bond 1 11 5.900 1.3900 bond 1 12 3.100 1.7910 bond 1 13 2.300 1.9440 bond 1 14 2.150 2.1660 bond 1 15 3.000 1.8050 bond 1 16 3.213 1.8160 bond 1 17 2.950 1.8000 bond 1 18 3.100 1.7720 bond 1 19 3.050 1.8760 bond 1 22 5.000 1.5110 bond 1 25 2.940 1.8430 bond 1 26 4.5014 1.5769 bond 1 29 5.200 1.4990 bond 1 31 2.720 1.9490 bond 1 32 2.124 2.1470 bond 1 33 1.900 2.2420 bond 1 34 2.680 1.9480 bond 1 35 2.700 2.1400 bond 1 36 4.740 1.1070 bond 1 37 5.000 1.4340 bond 1 38 4.400 1.4970 bond 1 39 4.2741 1.5110 bond 1 40 4.230 1.4900 bond 1 41 5.400 1.4200 bond 1 43 5.200 1.4830 bond 1 46 5.500 1.4950 bond 1 50 6.300 1.4990 bond 1 56 4.490 1.5247 bond 1 57 6.300 1.4990 bond 1 70 7.400 1.4890 bond 1 71 4.800 1.5030 bond 1 72 5.000 1.4390 bond 1 75 5.700 1.4130 bond 1 109 4.480 1.4530 bond 1 110 6.420 1.4700 bond 1 111 5.500 1.4750 bond 1 114 6.300 1.5120 bond 1 145 5.850 1.3680 bond 1 146 4.800 1.4140 bond 1 150 3.800 1.4429 bond 1 153 3.300 1.8050 bond 1 154 3.104 1.7759 bond 1 155 4.4543 1.4540 bond 1 159 4.400 1.4240 bond 2 2 7.500 1.3320 bond 2 3 8.500 1.3540 bond 2 4 11.200 1.3120 bond 2 5 5.150 1.1010 bond 2 6 6.000 1.3536 bond 2 8 6.320 1.3690 bond 2 9 5.960 1.4100 bond 2 11 5.500 1.3535 bond 2 12 2.800 1.7270 bond 2 13 2.500 1.8900 bond 2 14 2.480 2.0750 bond 2 18 2.800 1.7720 bond 2 19 3.000 1.8540 bond 2 22 5.700 1.4600 bond 2 25 2.910 1.8280 bond 2 26 3.4602 1.5500 bond 2 31 3.580 1.9350 bond 2 36 5.150 1.0960 bond 2 37 9.000 1.2710 bond 2 38 9.600 1.3360 bond 2 39 11.090 1.2600 bond 2 40 11.090 1.2660 bond 2 41 12.200 1.2180 bond 2 42 7.171 1.5370 bond 2 43 4.000 1.2050 bond 2 46 5.050 1.4730 bond 2 50 5.280 1.4340 bond 2 56 6.300 1.4990 bond 2 57 7.500 1.3330 bond 2 72 9.000 1.2700 bond 2 106 11.900 1.3108 bond 2 108 8.7016 1.2836 bond 2 110 10.000 1.2800 bond 2 111 8.300 1.2739 bond 2 143 3.800 0.8270 bond 2 144 5.200 1.3950 bond 3 3 11.250 1.2170 bond 3 5 4.370 1.1180 bond 3 6 6.000 1.3538 bond 3 7 10.100 1.2080 bond 3 9 6.700 1.3770 bond 3 11 4.200 1.3810 bond 3 12 2.880 1.8160 bond 3 13 2.800 1.9900 bond 3 14 2.600 2.2280 bond 3 22 4.400 1.4470 bond 3 36 4.370 1.1130 bond 3 47 7.035 1.2760 bond 3 56 4.800 1.5090 bond 3 57 9.600 1.3510 bond 3 75 6.000 1.3538 bond 3 76 10.800 1.2090 bond 3 77 9.800 1.2140 bond 3 78 9.800 1.2140 bond 3 80 11.650 1.2040 bond 3 81 9.640 1.2080 bond 3 82 10.600 1.1980 bond 3 101 9.000 1.2130 bond 3 102 9.600 1.2040 bond 3 120 10.800 1.2090 bond 3 148 4.300 1.4050 bond 4 4 15.250 1.2100 bond 4 10 17.330 1.1580 bond 4 57 11.200 1.3120 bond 4 124 5.970 1.0800 bond 5 16 3.800 1.3460 bond 5 17 3.170 1.3720 bond 5 18 3.800 1.3460 bond 5 19 2.650 1.4830 bond 5 22 5.080 1.0860 bond 5 25 3.065 1.4200 bond 5 29 5.220 1.1010 bond 5 31 2.550 1.5290 bond 5 32 2.229 1.6960 bond 5 33 1.894 1.7750 bond 5 34 3.170 1.4720 bond 5 35 2.850 1.6700 bond 5 38 4.600 1.0720 bond 5 50 5.150 1.1010 bond 5 56 4.740 1.1120 bond 5 57 5.150 1.1010 bond 5 71 5.100 1.0920 bond 5 113 5.150 1.1010 bond 5 153 3.280 1.3980 bond 5 154 3.7259 1.3512 bond 6 6 3.950 1.4480 bond 6 19 5.050 1.6360 bond 6 21 7.630 0.9470 bond 6 24 7.150 0.9717 bond 6 25 2.900 1.6150 bond 6 26 4.6192 1.3619 bond 6 56 2.800 1.4150 bond 6 57 6.000 1.3550 bond 6 73 7.200 0.9720 bond 6 153 5.300 1.5990 bond 7 17 7.100 1.4870 bond 7 18 9.420 1.4420 bond 7 43 10.800 1.2680 bond 7 46 7.500 1.2225 bond 7 58 10.150 1.2020 bond 7 67 11.420 1.1960 bond 7 106 10.500 1.1650 bond 7 153 8.900 1.4870 bond 7 154 8.6767 1.4625 bond 8 23 6.420 1.0150 bond 8 50 6.320 1.3780 bond 8 56 5.300 1.4480 bond 9 18 6.100 1.6600 bond 9 28 6.770 1.0280 bond 9 30 6.830 1.3250 bond 15 15 2.620 2.0190 bond 15 44 3.870 1.3420 bond 19 19 1.650 2.3240 bond 19 22 3.500 1.8370 bond 19 56 1.300 1.8810 bond 21 145 7.500 0.9740 bond 21 159 7.780 0.9479 bond 22 22 5.000 1.4850 bond 22 31 2.700 1.9110 bond 22 38 4.400 1.4880 bond 22 46 4.350 1.4775 bond 22 56 4.400 1.5050 bond 23 37 5.700 1.0280 bond 23 40 6.500 1.0300 bond 23 43 5.520 1.0400 bond 23 72 5.970 1.0190 bond 23 107 5.350 1.0330 bond 23 109 5.950 1.0280 bond 23 110 6.520 1.0175 bond 23 111 6.520 1.0130 bond 23 146 6.150 1.0210 bond 23 150 6.360 1.0214 bond 23 155 6.3778 1.0196 bond 24 75 7.150 0.9737 bond 31 31 1.450 2.4040 bond 33 33 2.050 1.9440 bond 37 37 9.500 1.2500 bond 37 40 11.000 1.2300 bond 37 43 10.720 1.2570 bond 38 38 9.600 1.3030 bond 39 39 10.720 1.2480 bond 39 40 11.000 1.2300 bond 39 48 6.1402 1.0530 bond 39 69 4.600 1.3650 bond 41 73 7.200 0.9600 bond 41 108 4.320 1.4042 bond 42 44 3.890 1.3360 bond 43 69 8.800 1.2690 bond 43 109 7.100 1.2620 bond 50 50 6.560 1.3887 bond 56 56 4.490 1.5000 bond 57 57 7.500 1.3320 bond 58 78 10.500 1.1678 bond 58 79 7.000 1.2100 bond 69 143 9.000 1.2820 bond 70 71 8.500 1.2500 bond 143 144 8.800 1.2630 bond 145 146 4.500 1.4050 bond 150 150 3.000 1.5490 bond 153 159 5.700 1.6000 bond 154 155 3.9438 1.6965 ########################################### ## ## ## Bond Stretching Parameters (5-Ring) ## ## ## ########################################### bond5 1 1 4.490 1.5258 bond5 1 2 6.300 1.5120 bond5 1 3 4.800 1.5140 bond5 1 6 5.700 1.4160 bond5 1 8 5.300 1.4530 bond5 1 9 5.210 1.4700 bond5 1 15 3.000 1.8080 bond5 1 18 3.100 1.7800 bond5 1 19 2.850 1.8840 bond5 1 22 5.000 1.5100 bond5 1 31 2.950 1.9440 bond5 1 37 3.950 1.4700 bond5 1 40 4.230 1.4900 bond5 1 56 4.490 1.5258 bond5 1 57 6.300 1.5100 bond5 1 75 5.700 1.4160 bond5 2 2 7.700 1.3340 bond5 2 3 9.600 1.3510 bond5 2 6 6.000 1.3550 bond5 2 18 2.800 1.7720 bond5 2 19 3.000 1.8560 bond5 2 37 10.000 1.2580 bond5 2 40 9.700 1.2680 bond5 2 41 11.600 1.2250 bond5 2 42 7.171 1.5970 bond5 3 3 9.600 1.3340 bond5 3 6 5.800 1.3550 bond5 3 9 6.830 1.3770 bond5 3 57 9.600 1.3510 bond5 3 75 5.800 1.3550 bond5 3 148 3.600 1.3800 bond5 3 149 3.600 1.3800 bond5 6 6 3.950 1.4550 bond5 6 56 3.000 1.4180 bond5 15 15 2.620 2.0150 bond5 19 19 1.650 2.3360 bond5 22 22 4.400 1.5010 bond5 37 37 9.600 1.2500 bond5 37 40 9.600 1.2200 bond5 37 41 11.600 1.2680 bond5 37 42 7.471 1.4150 bond5 57 57 7.500 1.3320 bond5 113 113 7.500 1.3970 bond5 114 114 7.500 1.4170 ########################################### ## ## ## Bond Stretching Parameters (4-Ring) ## ## ## ########################################### bond4 6 56 5.700 1.4250 bond4 6 58 5.800 1.4178 bond4 8 56 5.300 1.4540 bond4 9 56 5.960 1.4930 bond4 9 58 6.830 1.3770 bond4 15 56 3.000 1.8140 bond4 19 56 3.000 1.8840 bond4 22 22 5.000 1.5520 bond4 22 56 4.400 1.5260 bond4 56 56 4.490 1.5371 bond4 56 57 6.300 1.5190 bond4 56 58 4.560 1.5430 bond4 56 75 5.700 1.4250 bond4 57 57 7.500 1.3380 bond4 57 58 9.600 1.3510 bond4 58 58 9.600 1.3340 bond4 58 75 5.800 1.4178 ########################################### ## ## ## Bond Stretching Parameters (3-Ring) ## ## ## ########################################### bond3 19 22 3.500 1.8250 bond3 22 22 5.000 1.5030 bond3 22 38 5.000 1.5030 bond3 22 49 5.360 1.4350 bond3 22 59 5.000 1.5030 bond3 22 67 4.200 1.4860 ################################################ ## ## ## Electronegativity Bond Length Parameters ## ## ## ################################################ electneg 1 1 3 -0.0070 electneg 1 1 6 -0.0070 electneg 1 1 8 -0.0050 electneg 1 1 9 -0.0150 electneg 1 1 11 -0.0225 electneg 1 1 12 -0.0085 electneg 1 1 13 -0.0120 electneg 1 1 14 -0.0050 electneg 1 1 15 -0.0010 electneg 1 1 17 -0.0100 electneg 1 1 19 0.0090 electneg 1 1 25 0.0000 electneg 1 1 26 0.0009 electneg 1 1 34 0.0030 electneg 1 1 35 0.0030 electneg 1 1 39 -0.0037 electneg 1 1 46 -0.0060 electneg 1 1 47 0.0110 electneg 1 1 70 -0.0300 electneg 1 1 71 0.0400 electneg 1 1 155 -0.0145 electneg 2 1 15 -0.0100 electneg 2 1 19 0.0130 electneg 3 1 39 -0.0340 electneg 4 1 4 0.0050 electneg 5 1 3 -0.0050 electneg 5 1 4 -0.0015 electneg 5 1 6 -0.0028 electneg 5 1 8 -0.0011 electneg 5 1 10 -0.0055 electneg 5 1 11 -0.0076 electneg 5 1 12 -0.0075 electneg 5 1 14 -0.0050 electneg 5 1 15 -0.0001 electneg 5 1 17 -0.0025 electneg 5 1 18 -0.0030 electneg 5 1 25 -0.0030 electneg 5 1 26 0.0016 electneg 5 1 39 0.0010 electneg 5 1 43 -0.0080 electneg 5 1 46 -0.0058 electneg 5 1 70 -0.0100 electneg 5 1 71 -0.0060 electneg 5 1 72 0.0068 electneg 5 1 75 -0.0035 electneg 5 1 109 -0.0020 electneg 5 1 146 -0.0070 electneg 5 1 153 0.0000 electneg 5 1 154 -0.0114 electneg 5 1 155 -0.0081 electneg 5 1 159 -0.0028 electneg 6 1 71 -0.0160 electneg 11 1 1 0.0100 electneg 11 1 11 -0.0305 electneg 11 1 12 -0.0200 electneg 11 1 13 -0.0040 electneg 12 1 1 0.0055 electneg 12 1 11 -0.0300 electneg 12 1 12 -0.0200 electneg 14 1 2 0.0090 electneg 14 1 5 -0.0090 electneg 19 1 19 -0.0040 electneg 25 1 1 0.0025 electneg 26 1 1 -0.0033 electneg 36 1 3 -0.0050 electneg 39 1 47 -0.0680 electneg 70 1 1 0.0150 electneg 71 1 6 0.0190 electneg 110 1 1 0.0154 electneg 111 1 1 0.0154 electneg 1 2 72 -0.0070 electneg 1 2 108 -0.0081 electneg 2 2 11 -0.0055 electneg 2 2 19 0.0110 electneg 2 2 31 0.0020 electneg 2 2 108 -0.0011 electneg 5 2 11 -0.0070 electneg 5 2 41 -0.0050 electneg 5 2 108 0.0117 electneg 108 2 2 0.0012 electneg 108 2 5 -0.0011 electneg 1 3 11 -0.0060 electneg 1 3 12 -0.0011 electneg 1 3 13 0.0038 electneg 1 3 14 -0.0194 electneg 1 3 47 0.0240 electneg 1 3 75 -0.0220 electneg 2 3 3 -0.0180 electneg 5 3 11 -0.0071 electneg 5 3 12 -0.0151 electneg 5 3 13 -0.0035 electneg 5 3 47 0.0190 electneg 11 3 1 0.0134 electneg 11 3 80 -0.0332 electneg 12 3 1 0.0122 electneg 12 3 80 -0.0316 electneg 13 3 1 0.0106 electneg 13 3 80 -0.0265 electneg 14 3 1 0.0095 electneg 14 3 80 -0.0199 electneg 47 3 39 -0.0630 electneg 75 3 5 -0.0220 electneg 80 3 5 0.0063 electneg 80 3 11 -0.0184 electneg 80 3 12 -0.0176 electneg 80 3 13 -0.0203 electneg 80 3 14 -0.0080 electneg 124 4 10 0.0010 electneg 1 6 3 0.0220 electneg 1 6 2 0.0068 electneg 1 6 6 0.0070 electneg 1 6 21 0.0150 electneg 6 6 21 0.0060 electneg 19 6 19 0.0020 electneg 19 6 21 0.0220 electneg 21 6 6 0.0170 electneg 21 6 26 0.0002 electneg 56 6 58 -0.0460 electneg 1 8 23 0.0060 electneg 2 8 23 0.0100 electneg 56 8 23 0.0060 electneg 1 9 28 0.0010 electneg 58 9 28 -0.0050 electneg 1 15 15 0.0100 electneg 1 15 44 0.0200 electneg 15 15 44 0.0230 electneg 44 15 15 -0.0050 electneg 1 17 5 0.0050 electneg 7 17 5 0.0080 electneg 1 19 6 -0.0190 electneg 1 19 19 0.0090 electneg 5 19 6 -0.0010 electneg 5 19 19 0.0030 electneg 6 19 6 -0.0100 electneg 19 19 5 0.0040 electneg 19 19 19 -0.0020 electneg 22 22 19 0.0080 electneg 22 22 46 -0.0400 electneg 22 22 49 -0.0200 electneg 22 22 67 0.0330 electneg 1 25 5 0.0070 electneg 6 26 1 0.0007 electneg 5 31 1 0.0080 electneg 5 31 31 0.0060 electneg 5 31 56 0.0000 electneg 1 34 5 0.0090 electneg 1 35 5 0.0070 electneg 1 39 1 -0.0096 electneg 48 39 1 -0.0061 electneg 1 41 108 0.0142 electneg 2 41 2 0.0120 electneg 2 41 73 0.0210 electneg 2 41 108 0.0326 electneg 73 41 108 0.0317 electneg 108 41 2 0.0060 electneg 108 41 73 0.0068 electneg 2 42 44 0.0200 electneg 5 56 8 -0.0030 electneg 5 56 58 -0.0060 electneg 5 56 75 -0.0022 electneg 9 56 9 -0.0200 electneg 56 56 6 -0.0070 electneg 56 56 8 0.0001 electneg 56 56 9 0.0140 electneg 56 56 15 -0.0100 electneg 56 56 19 0.0140 electneg 56 56 58 -0.0140 electneg 56 56 75 -0.0070 electneg 56 58 6 0.0040 electneg 56 58 9 -0.0380 electneg 56 58 75 0.0040 electneg 1 71 70 -0.0400 electneg 70 71 1 0.0060 electneg 1 75 3 0.0220 electneg 3 75 24 0.0150 electneg 56 75 58 -0.0460 electneg 2 108 1 0.0030 electneg 2 108 2 0.0030 electneg 41 108 1 0.0175 electneg 146 145 1 0.0080 electneg 1 146 1 0.0130 electneg 145 146 1 0.0300 electneg 150 150 1 -0.0050 electneg 1 153 159 -0.0110 electneg 5 153 159 -0.0110 electneg 7 153 5 -0.0030 electneg 7 153 159 -0.0160 electneg 159 153 159 -0.0150 electneg 7 154 1 0.0048 electneg 155 154 1 0.0121 electneg 1 155 1 0.0023 electneg 23 155 1 0.0008 electneg 154 155 1 -0.0266 electneg 21 159 159 0.0000 ################################ ## ## ## Angle Bending Parameters ## ## ## ################################ angle 1 1 1 0.670 109.50 110.20 111.00 angle 1 1 2 0.540 110.60 109.80 110.60 angle 1 1 3 0.800 110.60 110.60 110.60 angle 1 1 4 0.960 108.80 109.70 110.00 angle 1 1 5 0.590 109.80 109.31 110.70 angle 1 1 6 0.830 107.50 107.00 107.90 angle 1 1 8 0.780 109.47 108.00 111.00 angle 1 1 9 0.750 109.48 111.30 111.80 angle 1 1 11 0.920 107.30 108.30 107.40 angle 1 1 12 0.800 106.20 106.40 108.00 angle 1 1 13 0.740 108.20 angle 1 1 14 0.650 106.00 107.20 107.00 angle 1 1 15 0.740 108.00 109.50 110.10 angle 1 1 16 0.420 107.80 angle 1 1 17 0.650 107.50 104.70 106.00 angle 1 1 18 0.870 103.00 angle 1 1 19 0.400 109.00 112.70 111.50 angle 1 1 22 0.350 114.40 112.60 114.40 angle 1 1 25 0.600 107.50 109.60 108.00 angle 1 1 26 0.379 110.92 angle 1 1 29 0.450 110.00 angle 1 1 31 0.450 109.30 angle 1 1 32 0.560 110.20 angle 1 1 33 0.300 110.20 angle 1 1 34 0.500 108.20 angle 1 1 35 0.500 108.20 angle 1 1 36 0.590 110.10 109.31 110.70 angle 1 1 37 0.500 110.74 angle 1 1 39 0.543 103.50 109.299 100.90 angle 1 1 41 0.900 107.50 angle 1 1 43 0.450 104.50 angle 1 1 46 1.000 106.00 106.50 106.80 angle 1 1 50 0.540 110.60 angle 1 1 56 0.670 109.50 109.90 111.00 angle 1 1 57 0.540 110.60 110.60 110.60 angle 1 1 70 1.080 104.10 angle 1 1 71 0.360 109.00 111.00 101.60 angle 1 1 109 0.500 108.50 angle 1 1 110 0.455 105.00 angle 1 1 111 0.980 108.64 108.64 108.64 angle 1 1 150 0.780 109.14 109.14 109.14 angle 1 1 153 0.500 109.50 angle 1 1 154 1.238 108.154 angle 1 1 159 0.830 109.50 angle 2 1 2 0.450 113.20 115.50 113.00 angle 2 1 3 0.470 109.47 110.51 110.20 angle 2 1 4 0.570 109.47 110.51 110.20 angle 2 1 5 0.550 109.50 109.31 110.40 angle 2 1 6 0.700 107.00 angle 2 1 8 1.045 110.74 angle 2 1 9 0.500 109.80 angle 2 1 11 0.760 109.00 angle 2 1 12 0.650 109.50 angle 2 1 14 0.695 109.30 angle 2 1 15 0.650 107.80 107.80 113.90 angle 2 1 16 0.420 107.80 angle 2 1 19 0.500 109.50 105.00 109.50 angle 2 1 22 0.450 112.40 angle 2 1 36 0.550 109.50 109.31 110.40 angle 2 1 37 0.380 110.51 angle 2 1 39 1.045 110.74 angle 2 1 43 0.380 110.51 angle 3 1 3 0.470 109.47 110.51 110.20 angle 3 1 5 0.540 109.49 109.49 109.49 angle 3 1 6 0.700 109.50 angle 3 1 8 1.045 110.74 angle 3 1 9 0.850 109.50 110.60 112.30 angle 3 1 11 0.760 109.20 angle 3 1 12 0.650 109.80 angle 3 1 13 0.750 109.10 angle 3 1 14 0.600 108.90 angle 3 1 15 0.420 107.80 angle 3 1 16 0.420 107.80 angle 3 1 36 0.540 109.49 angle 3 1 39 1.045 110.74 angle 4 1 4 0.470 109.47 110.51 110.20 angle 4 1 5 0.680 109.39 109.41 108.80 angle 4 1 6 0.900 109.00 109.00 109.00 angle 4 1 11 1.280 110.70 110.70 110.70 angle 4 1 75 0.800 107.50 angle 5 1 5 0.550 107.60 107.80 109.47 angle 5 1 6 0.820 110.00 108.90 108.70 angle 5 1 8 0.820 109.30 angle 5 1 9 0.760 111.00 111.00 111.00 angle 5 1 11 0.720 108.50 109.30 107.00 angle 5 1 12 0.750 105.66 106.30 107.05 angle 5 1 13 0.510 106.50 angle 5 1 14 0.620 102.80 102.80 107.80 angle 5 1 15 0.740 110.80 110.80 108.00 angle 5 1 16 0.300 108.20 angle 5 1 17 0.715 105.00 105.00 107.70 angle 5 1 18 0.690 106.00 angle 5 1 19 0.540 109.50 110.00 108.90 angle 5 1 22 0.590 109.41 109.41 109.41 angle 5 1 25 0.570 111.00 108.40 108.60 angle 5 1 26 0.498 109.939 angle 5 1 29 0.580 110.00 angle 5 1 31 0.420 111.00 111.90 110.00 angle 5 1 32 0.350 112.00 angle 5 1 33 0.100 109.50 angle 5 1 34 0.330 110.50 angle 5 1 35 0.330 110.50 angle 5 1 36 0.550 107.60 107.80 109.47 angle 5 1 37 0.803 107.50 angle 5 1 39 0.900 104.70 angle 5 1 40 0.360 109.40 angle 5 1 41 0.920 110.00 108.90 108.70 angle 5 1 43 0.800 107.50 angle 5 1 46 0.760 109.00 angle 5 1 50 0.550 109.50 109.31 110.40 angle 5 1 56 0.590 110.10 109.31 110.70 angle 5 1 57 0.490 109.50 109.31 110.40 angle 5 1 70 1.010 101.00 100.70 102.80 angle 5 1 71 0.590 109.00 106.20 106.70 angle 5 1 109 0.835 108.50 angle 5 1 110 0.900 105.50 angle 5 1 111 0.950 104.50 angle 5 1 145 0.925 106.50 106.50 106.50 angle 5 1 146 0.900 107.00 107.00 107.00 angle 5 1 150 0.850 109.38 109.38 109.08 angle 5 1 153 0.520 109.60 angle 5 1 159 0.920 108.70 108.70 108.70 angle 6 1 6 0.540 103.10 101.20 107.00 angle 6 1 12 0.670 108.50 angle 6 1 22 0.830 107.50 angle 6 1 50 0.700 107.00 angle 6 1 71 1.200 104.10 angle 8 1 8 1.045 110.74 angle 8 1 22 0.600 109.50 angle 8 1 39 1.045 110.74 angle 9 1 15 0.580 107.00 108.00 114.80 angle 9 1 36 0.760 111.00 angle 11 1 11 1.950 106.10 108.00 108.60 angle 11 1 12 0.750 110.40 angle 11 1 13 0.720 109.40 angle 12 1 12 0.760 108.10 109.50 109.70 angle 12 1 13 0.720 110.70 angle 13 1 13 0.690 109.70 angle 14 1 14 0.695 104.80 angle 15 1 15 0.420 110.00 angle 19 1 19 0.350 109.50 119.50 117.00 angle 22 1 22 0.480 112.60 114.00 0.00 angle 22 1 37 0.380 110.20 angle 22 1 43 0.380 110.20 angle 36 1 36 0.550 107.60 107.80 109.47 angle 37 1 37 0.950 109.00 angle 46 1 46 0.640 109.50 angle 50 1 50 0.450 113.20 115.50 113.00 angle 57 1 57 0.450 113.20 115.50 113.00 angle 1 2 1 0.540 117.00 angle 1 2 2 0.470 122.30 angle 1 2 3 0.500 117.00 angle 1 2 4 0.470 116.60 angle 1 2 5 0.490 117.50 angle 1 2 6 0.500 120.00 angle 1 2 19 0.400 120.00 angle 1 2 36 0.490 117.50 angle 1 2 37 0.720 115.10 121.30 0.00 angle 1 2 40 0.450 120.00 angle 1 2 41 0.500 120.00 angle 1 2 42 0.700 120.00 angle 1 2 72 0.720 123.00 angle 1 2 106 0.470 117.40 118.70 0.00 angle 1 2 108 0.870 117.83 118.70 0.00 angle 2 2 2 0.760 122.00 121.70 0.00 angle 2 2 3 0.500 115.50 116.70 0.00 angle 2 2 5 0.490 120.00 120.50 0.00 angle 2 2 6 0.600 121.90 angle 2 2 8 0.600 122.00 125.00 0.00 angle 2 2 9 0.500 118.00 angle 2 2 11 0.810 115.50 119.00 0.00 angle 2 2 12 0.650 118.80 angle 2 2 13 0.450 118.10 angle 2 2 14 0.410 118.80 angle 2 2 18 1.000 116.00 angle 2 2 19 0.320 122.00 122.00 0.00 angle 2 2 22 0.470 127.80 angle 2 2 25 0.380 120.00 angle 2 2 26 0.705 121.457 angle 2 2 31 0.250 119.10 angle 2 2 36 0.490 120.00 120.50 0.00 angle 2 2 37 0.970 121.00 121.00 0.00 angle 2 2 40 0.660 119.00 119.00 0.00 angle 2 2 41 1.050 119.50 120.80 0.00 angle 2 2 42 0.580 117.00 126.00 0.00 angle 2 2 43 1.350 124.20 angle 2 2 46 1.000 115.20 angle 2 2 57 0.760 121.00 angle 2 2 108 1.000 120.59 121.90 0.00 angle 2 2 111 0.750 118.00 angle 2 2 143 0.700 119.70 angle 2 2 144 0.630 120.00 angle 3 2 5 0.500 117.00 angle 3 2 40 0.500 120.00 angle 4 2 5 0.300 119.50 angle 5 2 5 0.450 119.00 angle 5 2 6 0.540 116.40 angle 5 2 8 0.540 117.00 angle 5 2 9 0.300 109.00 angle 5 2 11 0.710 113.00 angle 5 2 12 0.550 112.60 angle 5 2 13 0.560 112.10 angle 5 2 14 0.450 112.60 angle 5 2 18 0.780 106.00 angle 5 2 19 0.525 119.50 angle 5 2 22 0.490 120.00 angle 5 2 31 0.510 120.00 angle 5 2 36 0.450 119.00 angle 5 2 37 0.530 119.00 121.50 0.00 angle 5 2 38 0.360 120.00 angle 5 2 40 0.500 110.00 angle 5 2 41 0.800 108.00 angle 5 2 42 0.400 120.10 angle 5 2 43 0.360 116.50 angle 5 2 46 0.434 116.00 angle 5 2 50 0.490 120.00 120.50 0.00 angle 5 2 57 0.490 120.00 120.50 0.00 angle 5 2 72 0.800 121.70 121.70 0.00 angle 5 2 106 0.370 114.00 121.50 0.00 angle 5 2 108 0.500 115.83 116.78 0.00 angle 5 2 110 0.720 118.10 angle 5 2 111 0.550 110.50 angle 5 2 143 0.400 116.50 angle 8 2 8 0.850 118.50 angle 8 2 22 0.600 119.00 angle 9 2 9 0.400 120.00 angle 11 2 106 0.950 120.20 120.20 0.00 angle 12 2 12 1.570 119.20 angle 12 2 13 1.570 110.70 angle 12 2 41 0.500 105.00 angle 12 2 106 0.570 119.80 114.20 0.00 angle 13 2 41 0.500 104.00 angle 13 2 106 0.530 111.20 angle 14 2 41 0.500 107.00 angle 19 2 19 0.400 120.00 angle 36 2 36 0.450 119.00 angle 37 2 37 1.200 120.00 122.00 0.00 angle 37 2 40 0.400 126.00 126.00 0.00 angle 42 2 42 0.580 117.00 angle 1 3 1 1.250 116.80 116.80 116.80 angle 1 3 2 0.500 116.00 angle 1 3 3 1.000 114.60 angle 1 3 5 0.464 116.10 117.30 0.00 angle 1 3 6 0.650 107.10 !! JWP angle 1 3 7 0.850 123.50 123.50 0.00 angle 1 3 9 0.570 114.40 angle 1 3 11 1.950 109.00 angle 1 3 12 1.450 110.20 angle 1 3 13 1.180 109.30 angle 1 3 14 0.970 108.89 angle 1 3 47 0.745 115.90 angle 1 3 75 1.550 110.30 angle 1 3 76 0.720 122.10 angle 1 3 77 0.850 123.50 123.50 0.00 !! JWP angle 1 3 80 0.320 121.60 angle 1 3 82 0.600 123.00 angle 1 3 148 2.000 109.00 angle 2 3 2 0.850 114.70 angle 2 3 3 0.800 120.00 angle 2 3 5 0.300 111.50 angle 2 3 6 0.700 124.30 angle 2 3 7 1.300 122.00 123.50 0.00 angle 2 3 75 0.700 124.30 angle 2 3 76 1.300 123.40 angle 2 3 102 0.800 126.50 angle 2 3 151 0.695 120.00 angle 3 3 5 0.680 112.40 angle 3 3 36 0.680 110.60 angle 3 3 76 0.750 119.20 angle 3 3 101 0.710 121.60 angle 5 3 5 0.650 115.50 angle 5 3 6 0.550 107.00 angle 5 3 7 0.850 119.20 119.20 0.00 angle 5 3 9 0.440 109.30 angle 5 3 11 1.340 104.00 angle 5 3 12 1.220 105.15 angle 5 3 13 1.120 108.80 angle 5 3 47 0.593 114.90 angle 5 3 56 0.560 120.00 angle 5 3 75 0.550 107.00 angle 5 3 76 0.640 118.90 angle 5 3 80 0.320 110.00 angle 5 3 82 0.800 117.20 angle 5 3 148 1.000 101.00 angle 6 3 7 1.700 121.50 122.50 0.00 angle 7 3 9 1.070 124.80 angle 7 3 22 0.460 122.50 angle 7 3 56 0.850 122.50 angle 9 3 9 0.900 112.50 angle 11 3 80 1.750 120.00 angle 12 3 80 1.240 120.50 119.50 0.00 angle 13 3 80 0.850 120.27 119.07 0.00 angle 14 3 80 0.500 117.40 angle 36 3 76 0.640 120.50 angle 47 3 47 1.432 129.80 angle 75 3 77 1.700 121.50 122.50 0.00 angle 75 3 78 1.700 121.50 122.50 0.00 angle 82 3 148 2.000 119.00 angle 102 3 149 1.300 121.00 angle 1 4 4 0.380 180.00 angle 1 4 10 0.335 180.00 angle 2 4 2 0.400 180.00 angle 2 4 4 0.470 180.00 angle 4 4 124 0.250 180.00 angle 10 4 50 0.128 180.00 angle 1 6 1 0.820 107.20 angle 1 6 2 0.770 108.50 angle 1 6 3 1.250 112.80 angle 1 6 6 1.058 103.30 angle 1 6 19 0.630 117.10 angle 1 6 21 0.750 106.80 angle 1 6 25 0.770 116.00 angle 1 6 56 0.690 108.90 angle 1 6 153 1.380 119.60 angle 2 6 21 0.360 109.00 angle 2 6 25 0.800 118.00 angle 2 6 73 0.350 108.00 angle 3 6 3 0.770 106.80 angle 3 6 24 0.690 107.70 angle 3 6 56 1.250 110.80 angle 6 6 21 0.852 99.50 angle 19 6 19 0.250 142.90 angle 19 6 21 0.510 117.50 angle 21 6 21 0.630 105.00 angle 21 6 26 0.485 110.607 angle 21 6 153 0.380 110.20 angle 1 8 1 0.720 107.20 108.20 0.00 angle 1 8 2 0.598 106.80 103.30 0.00 angle 1 8 23 0.600 108.10 110.90 0.00 angle 1 8 50 0.598 102.50 103.00 0.00 angle 2 8 23 0.587 110.50 109.50 0.00 angle 23 8 23 0.605 106.40 107.10 0.00 angle 23 8 50 0.587 109.00 108.50 0.00 angle 23 8 56 0.600 108.10 110.90 0.00 angle 1 9 1 0.760 122.50 angle 1 9 2 0.630 119.90 angle 1 9 3 1.620 121.10 angle 1 9 18 0.300 110.00 angle 1 9 28 0.190 122.40 angle 1 9 30 0.730 120.40 angle 1 9 56 0.420 111.20 angle 1 9 58 0.600 110.00 angle 2 9 2 0.400 107.00 angle 2 9 3 0.600 115.00 angle 2 9 28 0.500 110.00 angle 3 9 3 0.900 124.00 angle 3 9 28 0.580 118.50 angle 18 9 28 0.300 122.00 angle 28 9 28 0.410 123.00 angle 28 9 30 0.580 120.50 angle 28 9 56 1.150 118.30 angle 28 9 58 1.000 119.20 angle 1 15 1 0.840 95.90 angle 1 15 15 1.000 101.80 angle 1 15 44 0.650 96.00 angle 15 15 44 0.773 92.20 angle 44 15 44 0.730 92.90 angle 1 16 1 0.500 94.30 angle 1 16 5 0.400 94.00 angle 1 17 1 1.200 94.40 angle 1 17 5 0.860 90.00 angle 1 17 7 0.800 105.60 107.80 0.00 angle 5 17 7 0.860 109.60 angle 1 18 1 0.850 101.60 angle 1 18 2 1.800 102.00 angle 1 18 5 0.740 106.00 angle 1 18 7 1.100 106.90 angle 1 18 9 0.800 103.00 angle 2 18 2 1.980 102.10 angle 2 18 7 1.970 108.10 angle 5 18 7 0.560 101.50 angle 5 18 9 0.600 98.00 angle 7 18 7 1.485 119.50 angle 7 18 9 1.700 108.00 angle 1 19 1 0.480 109.50 110.40 109.20 angle 1 19 2 0.400 110.20 110.20 108.50 angle 1 19 5 0.400 109.30 107.00 111.00 angle 1 19 6 0.550 108.00 108.90 108.00 angle 1 19 19 0.450 109.00 angle 1 19 22 0.530 110.20 angle 1 19 56 0.530 109.50 angle 2 19 2 0.600 104.50 angle 2 19 5 0.550 109.50 angle 2 19 6 0.500 109.50 angle 2 19 19 0.400 110.20 angle 5 19 5 0.460 106.50 108.70 109.50 angle 5 19 6 0.670 109.50 109.00 109.50 angle 5 19 19 0.350 109.40 angle 5 19 22 0.460 110.20 angle 5 19 56 0.450 109.30 107.00 111.00 angle 6 19 6 0.600 112.00 113.50 112.00 angle 19 19 19 0.250 118.00 110.80 111.20 angle 56 19 56 0.480 124.50 angle 1 22 1 0.670 120.00 angle 1 22 5 0.600 117.10 angle 1 22 22 0.600 112.00 116.30 0.00 angle 1 22 49 0.560 115.00 angle 2 22 2 0.450 120.00 angle 2 22 5 0.360 128.50 angle 2 22 22 0.600 122.00 angle 2 22 49 0.560 115.00 angle 3 22 5 0.360 123.50 123.50 123.50 angle 5 22 5 0.250 116.50 angle 5 22 19 0.240 124.50 angle 5 22 22 0.650 116.80 114.20 0.00 angle 5 22 31 0.400 119.00 angle 5 22 38 0.360 124.50 119.70 0.00 angle 5 22 46 0.050 112.50 angle 5 22 49 0.430 113.00 angle 5 22 56 0.360 113.00 angle 5 22 67 0.360 117.40 angle 19 22 22 0.530 118.00 angle 22 22 22 0.360 119.50 112.50 0.00 angle 22 22 31 0.500 117.00 angle 22 22 46 1.200 114.60 114.60 0.00 angle 1 25 1 0.770 95.60 98.10 0.00 angle 1 25 2 0.480 92.50 angle 1 25 5 0.705 94.70 96.40 0.00 angle 2 25 2 0.480 95.00 angle 5 25 5 0.680 92.20 93.50 0.00 angle 6 25 6 0.450 99.50 angle 1 26 6 0.456 122.371 angle 2 26 6 0.604 126.986 angle 6 26 6 0.730 119.86 angle 1 29 1 0.500 119.00 angle 1 29 5 0.420 118.00 angle 5 29 5 0.420 117.00 120.00 0.00 angle 9 30 9 0.400 120.00 angle 1 31 1 0.500 109.50 109.80 110.50 angle 1 31 2 0.500 110.90 angle 1 31 5 0.390 110.20 110.50 111.50 angle 1 31 31 0.350 111.50 angle 2 31 2 0.500 109.50 angle 2 31 5 0.390 110.10 angle 2 31 31 0.500 109.50 angle 5 31 5 0.423 107.50 108.50 109.50 angle 5 31 22 0.400 108.80 angle 5 31 31 0.350 114.50 angle 5 31 56 0.510 105.20 angle 31 31 31 0.300 112.50 angle 1 32 1 0.320 107.00 angle 1 32 5 0.227 110.50 angle 5 32 5 0.132 109.50 angle 1 33 1 0.100 109.50 angle 1 33 5 0.100 109.50 angle 1 33 33 0.100 109.50 angle 5 33 5 0.100 109.50 angle 1 34 1 0.650 94.80 angle 1 34 5 0.430 94.50 angle 1 35 1 0.650 95.05 angle 1 35 5 0.430 94.60 angle 1 37 2 0.720 109.00 angle 1 37 37 0.690 106.50 angle 1 37 43 0.570 99.10 angle 2 37 2 1.200 112.60 angle 2 37 23 0.670 109.80 angle 2 37 37 1.300 107.50 angle 2 37 40 0.430 115.00 angle 23 37 37 0.900 106.40 angle 1 38 22 0.450 117.20 angle 2 38 22 0.550 137.00 angle 5 38 22 0.360 146.00 angle 5 38 38 0.360 146.00 angle 1 39 1 0.719 107.114 110.00 112.00 angle 1 39 48 0.521 105.949 107.425 108.524 angle 1 39 69 0.885 109.70 angle 48 39 48 0.609 106.367 106.966 108.563 angle 1 40 2 0.490 120.50 angle 2 40 2 0.430 124.00 124.00 0.00 angle 2 40 23 0.490 118.50 angle 2 40 37 0.430 124.00 124.00 0.00 angle 23 40 37 0.490 116.00 angle 1 41 2 1.000 109.10 angle 1 41 108 0.900 110.51 angle 2 41 2 0.950 112.00 angle 2 41 73 0.850 107.00 angle 2 41 108 0.900 110.85 angle 73 41 108 1.000 101.884 angle 2 42 2 0.680 98.50 angle 2 42 44 0.750 94.00 angle 1 43 7 0.570 120.40 angle 1 43 37 0.380 114.00 angle 1 43 69 0.920 117.00 angle 1 43 109 0.970 118.00 angle 2 43 2 1.250 117.30 angle 2 43 69 1.730 117.00 angle 7 43 37 0.380 125.00 angle 23 43 69 0.780 108.00 angle 23 43 109 0.915 106.00 angle 69 43 109 1.820 124.20 angle 1 46 7 1.000 115.90 angle 2 46 7 1.420 116.10 angle 7 46 7 1.000 127.70 angle 7 46 22 1.020 114.50 angle 1 50 50 0.470 122.30 angle 2 50 50 0.760 121.70 angle 4 50 50 0.430 121.20 123.30 0.00 angle 5 50 50 0.490 120.00 120.50 0.00 angle 8 50 50 0.600 123.00 angle 1 56 1 0.670 109.50 109.90 111.00 angle 1 56 5 0.590 110.10 109.31 110.70 angle 1 56 6 0.770 109.30 107.60 108.40 angle 1 56 9 1.030 110.70 angle 1 56 22 0.670 0.00 111.20 0.00 angle 1 56 56 0.670 109.50 113.00 0.00 angle 1 56 58 0.500 110.30 angle 1 56 75 0.770 109.30 107.60 108.40 angle 3 56 5 0.540 109.49 109.49 109.49 angle 3 56 56 0.650 109.50 angle 5 56 5 0.550 107.60 107.80 109.47 angle 5 56 6 0.450 108.70 108.70 108.70 angle 5 56 8 0.820 109.30 angle 5 56 9 0.760 111.00 angle 5 56 15 0.740 111.50 111.50 0.00 angle 5 56 19 0.680 110.00 110.00 0.00 angle 5 56 22 0.360 112.00 112.00 0.00 angle 5 56 31 0.400 110.20 angle 5 56 56 0.590 110.10 109.31 0.00 angle 5 56 57 0.490 110.00 109.81 110.90 angle 5 56 58 0.630 110.49 angle 5 56 75 0.450 108.70 angle 6 56 9 0.560 110.50 angle 6 56 56 1.080 109.10 angle 8 56 56 0.780 109.47 108.00 111.00 angle 19 56 56 0.480 111.00 angle 31 56 56 0.460 110.00 angle 56 56 56 0.670 109.50 109.70 111.00 angle 57 56 57 0.540 113.20 108.00 113.00 angle 1 57 56 0.540 115.20 angle 1 57 57 0.470 122.30 angle 2 57 56 0.760 127.80 angle 2 57 57 0.760 127.20 angle 5 57 56 0.490 117.50 angle 5 57 57 0.490 120.00 120.50 0.00 angle 57 57 57 0.760 121.70 angle 6 58 7 1.000 126.00 angle 7 58 56 0.550 135.10 angle 9 58 79 1.050 125.80 angle 56 58 79 0.650 125.00 angle 75 58 78 1.000 126.00 angle 7 67 22 0.460 143.60 angle 1 70 71 0.730 113.90 angle 1 71 1 0.320 107.70 angle 1 71 5 0.080 116.90 angle 1 71 70 1.090 113.50 120.10 0.00 angle 5 71 5 0.400 124.50 angle 5 71 70 0.220 111.70 120.10 0.00 angle 1 72 2 0.720 109.60 angle 1 75 3 1.250 112.80 angle 3 75 3 0.770 106.80 angle 3 75 24 0.690 107.70 angle 3 75 56 1.250 110.80 angle 2 106 7 0.700 180.00 angle 23 107 107 0.900 106.20 angle 2 108 41 1.500 107.973 angle 1 109 43 1.200 105.20 angle 23 109 43 1.150 101.50 angle 1 110 1 0.900 117.50 angle 1 110 2 0.450 124.00 angle 1 110 23 0.750 116.70 angle 2 110 23 0.450 119.40 angle 1 111 2 0.800 119.00 angle 2 111 2 0.900 120.00 angle 2 111 23 0.750 109.80 angle 5 113 113 0.400 126.00 angle 1 114 114 0.470 126.00 angle 2 143 2 1.250 119.10 angle 2 143 69 1.730 121.70 angle 2 143 144 1.150 114.00 angle 69 143 144 1.880 136.00 angle 2 144 143 0.800 102.00 angle 1 145 146 1.100 107.50 angle 21 145 146 0.925 104.00 angle 1 146 1 0.460 98.50 angle 1 146 23 0.700 104.50 angle 1 146 145 1.275 102.50 104.50 0.00 angle 23 146 23 0.780 103.00 angle 23 146 145 0.725 101.50 103.50 0.00 angle 3 148 3 0.830 110.00 angle 1 150 1 1.100 106.98 angle 1 150 23 0.700 102.35 angle 1 150 150 0.800 102.47 103.66 0.00 angle 23 150 23 0.650 102.90 angle 23 150 150 0.870 104.58 105.85 0.00 angle 1 153 1 0.400 109.20 angle 1 153 5 0.500 105.50 angle 1 153 6 0.360 107.20 angle 1 153 7 0.800 117.50 angle 1 153 159 0.550 104.70 angle 5 153 5 0.420 104.50 angle 5 153 6 0.640 101.20 103.00 0.00 angle 5 153 7 0.830 116.70 116.40 119.30 angle 5 153 159 0.700 102.00 angle 6 153 6 1.100 102.90 103.60 0.00 angle 6 153 7 0.940 117.20 116.30 118.30 angle 7 153 159 1.180 116.20 115.40 116.80 angle 159 153 159 0.900 103.50 103.80 0.00 angle 1 154 7 0.747 108.728 angle 1 154 155 0.580 102.092 angle 5 154 7 0.734 107.614 angle 5 154 155 0.914 100.776 angle 7 154 7 0.660 122.966 123.785 0.00 angle 7 154 155 1.662 107.883 108.139 0.00 angle 1 155 1 1.296 111.163 angle 1 155 23 0.567 109.505 angle 1 155 154 1.190 109.551 112.917 0.00 angle 23 155 23 0.608 109.688 angle 23 155 154 0.579 103.248 107.770 0.00 angle 1 159 153 0.900 118.80 angle 21 159 153 0.380 112.00 ######################################### ## ## ## Angle Bending Parameters (5-Ring) ## ## ## ######################################### angle5 1 1 1 0.670 109.50 109.90 111.00 angle5 1 1 2 0.540 110.20 110.20 110.60 angle5 1 1 3 0.800 111.10 111.10 111.10 angle5 1 1 6 0.770 109.30 108.40 108.40 angle5 1 1 8 0.780 109.47 108.00 109.70 angle5 1 1 9 0.750 109.48 111.90 108.50 angle5 1 1 15 0.740 108.00 109.50 110.10 angle5 1 1 18 0.870 109.80 angle5 1 1 19 0.550 107.20 angle5 1 1 22 0.600 0.00 0.00 112.00 angle5 1 1 31 0.680 105.50 angle5 1 1 37 0.380 110.74 angle5 1 1 56 0.670 109.50 109.90 111.00 angle5 1 1 57 0.540 110.20 110.20 110.60 angle5 2 1 2 0.540 113.20 110.00 114.50 angle5 2 1 19 0.500 109.00 angle5 2 1 37 0.380 110.51 angle5 6 1 6 0.560 106.60 angle5 15 1 15 0.420 110.00 angle5 22 1 22 0.500 0.00 0.00 112.00 angle5 37 1 37 0.950 109.00 angle5 41 1 41 0.560 106.60 angle5 57 1 57 0.540 113.20 110.00 113.00 angle5 1 2 1 0.540 115.20 angle5 1 2 2 0.470 122.50 angle5 1 2 37 0.550 115.10 125.00 0.00 angle5 2 2 2 0.550 121.20 121.50 0.00 angle5 2 2 6 0.600 120.00 angle5 2 2 19 0.825 120.50 angle5 2 2 37 0.550 120.00 122.50 0.00 angle5 2 2 40 0.550 122.50 120.10 0.00 angle5 2 2 41 1.150 120.00 116.60 0.00 angle5 2 2 42 1.200 116.30 angle5 37 2 37 0.900 120.00 120.00 0.00 angle5 37 2 40 0.550 124.00 124.00 0.00 angle5 37 2 41 0.800 122.00 angle5 37 2 42 1.200 121.10 angle5 1 3 1 1.250 112.70 angle5 1 3 6 1.150 111.00 angle5 1 3 9 0.620 114.40 angle5 1 3 75 1.150 111.00 angle5 1 3 148 2.000 109.00 angle5 2 3 149 2.000 113.00 angle5 1 6 1 0.790 107.30 angle5 1 6 2 0.770 110.80 angle5 1 6 3 1.550 111.20 angle5 1 6 6 1.058 101.00 angle5 1 6 56 0.800 113.00 angle5 2 6 56 1.900 113.00 angle5 3 6 3 0.770 106.80 angle5 1 8 1 0.720 114.00 112.00 0.00 angle5 1 9 1 0.760 117.10 angle5 1 9 3 1.680 121.10 angle5 1 9 56 0.650 109.00 angle5 1 15 1 0.840 96.90 angle5 1 15 15 1.000 103.20 angle5 1 18 1 0.850 105.00 angle5 1 19 1 0.650 102.80 103.80 99.50 angle5 1 19 2 0.800 98.20 angle5 19 19 19 0.320 106.00 angle5 1 22 1 0.670 120.00 angle5 1 22 22 0.600 112.00 117.00 0.00 angle5 22 22 22 0.550 122.00 108.50 0.00 angle5 22 22 56 0.600 0.00 111.60 0.00 angle5 1 31 1 0.570 100.00 angle5 1 37 2 0.550 108.00 angle5 1 37 37 0.690 106.50 angle5 2 37 2 0.550 118.00 angle5 2 37 37 0.700 116.00 angle5 2 37 40 0.430 114.00 angle5 2 37 41 1.150 114.00 angle5 2 37 42 1.200 121.00 angle5 37 37 42 1.200 123.00 angle5 2 40 2 0.550 126.10 126.10 0.00 angle5 2 40 37 0.430 123.00 angle5 1 41 2 1.000 109.10 angle5 2 41 2 1.150 116.40 angle5 2 41 37 1.150 119.00 angle5 37 41 37 1.000 120.00 angle5 2 42 2 1.200 98.40 angle5 2 42 37 1.200 108.50 angle5 37 42 37 1.200 117.90 angle5 1 56 9 0.450 104.00 angle5 1 56 15 0.740 109.20 109.20 0.00 angle5 1 56 56 0.670 109.50 109.90 111.00 angle5 6 56 9 1.400 101.00 angle5 56 56 56 0.670 109.50 109.90 111.00 angle5 1 57 1 0.540 115.20 angle5 1 57 57 0.470 122.50 angle5 57 57 57 0.550 121.50 angle5 1 75 3 1.550 111.20 angle5 3 75 3 0.770 106.80 angle5 113 113 113 0.600 108.00 angle5 114 114 114 0.600 108.00 angle5 3 148 3 1.600 109.00 angle5 3 149 3 1.600 112.00 ######################################### ## ## ## Angle Bending Parameters (4-Ring) ## ## ## ######################################### angle4 1 1 9 0.550 106.50 angle4 1 3 9 0.660 113.00 angle4 56 6 56 0.424 107.00 angle4 56 6 58 1.100 99.30 angle4 56 8 56 0.580 107.20 108.20 0.00 angle4 1 9 3 0.600 119.85 angle4 56 9 56 0.760 122.50 angle4 56 9 58 0.430 121.10 angle4 56 15 56 0.470 94.30 angle4 56 19 56 0.175 109.50 109.50 109.50 angle4 22 22 22 0.700 96.50 96.50 0.00 angle4 22 22 56 0.200 0.00 112.00 0.00 angle4 56 31 56 0.490 0.00 angle4 37 37 56 0.690 106.50 angle4 43 37 56 0.480 0.00 angle4 56 39 56 0.380 0.00 angle4 37 43 56 0.350 0.00 angle4 6 56 56 0.340 109.30 109.20 108.40 angle4 8 56 56 0.300 109.47 108.00 111.00 angle4 9 56 56 0.870 109.50 angle4 15 56 56 0.500 100.50 100.50 100.50 angle4 19 56 56 0.105 109.00 111.50 112.80 angle4 22 56 56 0.200 0.00 114.00 114.00 angle4 31 56 56 0.640 0.00 angle4 37 56 56 0.380 110.74 angle4 39 56 56 0.450 0.00 angle4 43 56 56 0.380 105.14 angle4 56 56 56 0.192 109.50 110.30 110.60 angle4 56 56 57 0.230 114.00 angle4 56 56 58 0.900 101.30 101.30 101.30 angle4 56 56 75 0.340 108.40 108.40 109.00 angle4 57 56 57 0.200 109.47 109.51 109.50 angle4 56 57 56 0.140 115.20 angle4 56 57 57 0.140 124.00 123.00 0.00 angle4 57 57 57 0.250 122.00 angle4 6 58 56 0.600 112.50 angle4 9 58 56 0.550 109.70 angle4 56 58 56 0.900 113.70 angle4 56 58 75 0.600 112.50 angle4 56 75 58 1.100 99.30 ######################################### ## ## ## Angle Bending Parameters (3-Ring) ## ## ## ######################################### angle3 22 19 22 0.125 50.20 angle3 19 22 22 0.700 65.00 angle3 22 22 22 0.850 55.00 60.00 60.00 angle3 22 22 38 0.450 48.00 angle3 22 22 49 0.560 59.30 angle3 22 22 67 0.800 56.60 angle3 38 22 38 0.450 53.00 angle3 22 38 22 0.400 67.00 angle3 22 38 38 0.550 80.00 angle3 22 49 22 0.620 61.40 angle3 22 67 22 1.250 66.80 ################################################ ## ## ## Angle Bending Parameters (Square Planar) ## ## ## ################################################ #angle 1 59 1 0.200 180.000 #angle 1 59 1 1.500 90.000 #angle 1 59 5 0.200 180.000 #angle 1 59 5 1.500 90.000 #angle 1 59 40 0.500 180.000 #angle 1 59 40 1.500 90.000 #angle 40 59 40 0.500 180.000 #angle 40 59 40 1.500 90.000 #angle 1 62 1 0.200 180.000 #angle 1 62 1 1.500 90.000 #angle 1 62 5 0.200 180.000 #angle 1 62 5 1.500 90.000 #angle 1 62 40 0.500 180.000 #angle 1 62 40 1.500 90.000 #angle 40 62 40 0.500 180.000 #angle 40 62 40 1.500 90.000 #angle 1 64 1 0.200 180.000 #angle 1 64 1 1.500 90.000 #angle 1 64 5 0.200 180.000 #angle 1 64 5 1.500 90.000 #angle 1 64 40 0.500 180.000 #angle 1 64 40 1.500 90.000 #angle 40 64 40 0.500 180.000 #angle 40 64 40 1.500 90.000 ##################################################### ## ## ## Angle Bending Parameters (Trigonal Bipyramid) ## ## ## ##################################################### #angle 1 60 1 0.200 180.000 #angle 1 60 1 0.200 120.000 #angle 1 60 1 1.500 90.000 #angle 1 60 5 0.200 180.000 #angle 1 60 5 0.200 120.000 #angle 1 60 5 1.500 90.000 #angle 5 60 6 0.200 120.000 #angle 5 60 6 1.500 90.000 #angle 5 60 8 0.200 120.000 #angle 5 60 8 1.500 90.000 #angle 1 60 11 0.200 180.000 #angle 1 60 11 0.200 120.000 #angle 1 60 11 1.500 90.000 #angle 5 60 11 0.200 180.000 #angle 5 60 11 0.200 120.000 #angle 5 60 11 1.500 90.000 #angle 11 60 11 0.200 180.000 #angle 11 60 11 0.200 120.000 #angle 11 60 11 1.500 90.000 ################################################# ## ## ## Angle Bending Parameters (Square Pyramid) ## ## ## ################################################# #angle 1 60 1 0.200 152.000 #angle 1 60 1 0.200 104.000 #angle 1 60 1 1.500 86.000 #angle 1 60 5 0.200 152.000 #angle 1 60 5 0.200 104.000 #angle 1 60 5 1.500 86.000 #angle 1 60 11 0.200 152.000 #angle 1 60 11 0.200 104.000 #angle 1 60 11 1.500 86.000 #angle 5 60 11 0.200 152.000 #angle 5 60 11 0.200 104.000 #angle 5 60 11 1.500 86.000 #angle 11 60 11 0.200 152.000 #angle 11 60 11 0.200 104.000 #angle 11 60 11 1.500 86.000 ####################################################### ## ## ## Angle Bending Parameters (Octahedral Bipyramid) ## ## ## ####################################################### #angle 1 64 1 0.200 180.000 #angle 1 64 1 1.200 90.000 #angle 1 64 5 0.300 180.000 #angle 1 64 5 1.300 90.000 #angle 1 64 11 0.400 180.000 #angle 1 60 11 1.400 90.000 #angle 5 64 11 0.500 180.000 #angle 5 64 11 1.500 90.000 #angle 11 64 11 0.600 180.000 #angle 11 64 11 1.600 90.000 ############################### ## ## ## Stretch-Bend Parameters ## ## ## ############################### ######################################################### ## ## ## Actual MM3 Stretch-Bend Parameters ## ## ## ## X R-X-R R-X-H H-X-H ## ## ## ## strbnd C 0.130 0.080 0.000 ## ## strbnd N 0.050 0.030 0.000 ## ## strbnd O 0.100 0.090 0.000 ## ## strbnd Si 0.100 0.060 0.000 ## ## strbnd P 0.100 0.060 0.000 ## ## strbnd PO4 0.100 0.100 0.000 ## ## strbnd S -0.040 0.010 0.000 ## ## strbnd 3rd Row 0.450 0.000 0.000 ## ## strbnd4 C 0.050 0.080 0.000 ## ## strbnd4 N 0.100 0.030 0.000 ## ## strbnd4 O 0.260 0.090 0.000 ## ## strbnd4 S 0.290 0.010 0.000 ## ## strbnd5 C 0.130 0.080 0.000 ## ## strbnd5 N 0.100 0.030 0.000 ## ## strbnd5 O 0.500 0.090 0.000 ## ## strbnd5 S 0.280 0.010 0.000 ## ## ## ## these force constants are used to couple both ## ## bond lengths deviations to the angle deviation ## ## ## ######################################################### strbnd 1 1 1 0.130 0.130 strbnd 1 1 2 0.130 0.130 strbnd 1 1 3 0.130 0.130 strbnd 1 1 4 0.130 0.130 strbnd 1 1 5 0.080 0.080 strbnd 1 1 6 0.130 0.130 strbnd 1 1 8 0.130 0.130 strbnd 1 1 9 0.130 0.130 strbnd 1 1 11 0.130 0.130 strbnd 1 1 12 0.130 0.130 strbnd 1 1 13 0.130 0.130 strbnd 1 1 14 0.130 0.130 strbnd 1 1 15 0.130 0.130 strbnd 1 1 16 0.130 0.130 strbnd 1 1 17 0.130 0.130 strbnd 1 1 18 0.130 0.130 strbnd 1 1 19 0.130 0.130 strbnd 1 1 22 0.130 0.130 strbnd 1 1 25 0.130 0.130 strbnd 1 1 26 0.130 0.130 strbnd 1 1 29 0.130 0.130 strbnd 1 1 31 0.130 0.130 strbnd 1 1 32 0.130 0.130 strbnd 1 1 33 0.130 0.130 strbnd 1 1 34 0.130 0.130 strbnd 1 1 35 0.130 0.130 strbnd 1 1 36 0.080 0.080 strbnd 1 1 37 0.130 0.130 strbnd 1 1 39 0.130 0.130 strbnd 1 1 41 0.130 0.130 strbnd 1 1 43 0.130 0.130 strbnd 1 1 46 0.130 0.130 strbnd 1 1 50 0.130 0.130 strbnd 1 1 56 0.130 0.130 strbnd 1 1 57 0.130 0.130 strbnd 1 1 70 0.130 0.130 strbnd 1 1 71 0.130 0.130 strbnd 1 1 109 0.130 0.130 strbnd 1 1 110 0.130 0.130 strbnd 1 1 111 0.130 0.130 strbnd 1 1 150 0.130 0.130 strbnd 1 1 153 0.130 0.130 strbnd 1 1 154 0.130 0.130 strbnd 1 1 159 0.130 0.130 strbnd 2 1 2 0.130 0.130 strbnd 2 1 3 0.130 0.130 strbnd 2 1 4 0.130 0.130 strbnd 2 1 5 0.080 0.080 strbnd 2 1 6 0.130 0.130 strbnd 2 1 8 0.130 0.130 strbnd 2 1 9 0.130 0.130 strbnd 2 1 11 0.130 0.130 strbnd 2 1 12 0.130 0.130 strbnd 2 1 14 0.130 0.130 strbnd 2 1 15 0.130 0.130 strbnd 2 1 16 0.130 0.130 strbnd 2 1 19 0.130 0.130 strbnd 2 1 22 0.130 0.130 strbnd 2 1 36 0.080 0.080 strbnd 2 1 37 0.130 0.130 strbnd 2 1 39 0.130 0.130 strbnd 2 1 43 0.130 0.130 strbnd 3 1 3 0.130 0.130 strbnd 3 1 5 0.080 0.080 strbnd 3 1 6 0.130 0.130 strbnd 3 1 8 0.130 0.130 strbnd 3 1 9 0.130 0.130 strbnd 3 1 11 0.130 0.130 strbnd 3 1 12 0.130 0.130 strbnd 3 1 13 0.130 0.130 strbnd 3 1 14 0.130 0.130 strbnd 3 1 15 0.130 0.130 strbnd 3 1 16 0.130 0.130 strbnd 3 1 36 0.080 0.080 strbnd 3 1 39 0.130 0.130 strbnd 4 1 4 0.130 0.130 strbnd 4 1 5 0.080 0.080 strbnd 4 1 6 0.130 0.130 strbnd 4 1 11 0.130 0.130 strbnd 4 1 75 0.130 0.130 strbnd 5 1 6 0.080 0.080 strbnd 5 1 8 0.080 0.080 strbnd 5 1 9 0.080 0.080 strbnd 5 1 11 0.080 0.080 strbnd 5 1 12 0.080 0.080 strbnd 5 1 13 0.080 0.080 strbnd 5 1 14 0.080 0.080 strbnd 5 1 15 0.080 0.080 strbnd 5 1 16 0.080 0.080 strbnd 5 1 17 0.080 0.080 strbnd 5 1 18 0.080 0.080 strbnd 5 1 19 0.080 0.080 strbnd 5 1 22 0.080 0.080 strbnd 5 1 25 0.080 0.080 strbnd 5 1 26 0.080 0.080 strbnd 5 1 29 0.080 0.080 strbnd 5 1 31 0.080 0.080 strbnd 5 1 32 0.080 0.080 strbnd 5 1 33 0.080 0.080 strbnd 5 1 34 0.080 0.080 strbnd 5 1 35 0.080 0.080 strbnd 5 1 37 0.080 0.080 strbnd 5 1 39 0.080 0.080 strbnd 5 1 40 0.080 0.080 strbnd 5 1 41 0.080 0.080 strbnd 5 1 43 0.080 0.080 strbnd 5 1 46 0.080 0.080 strbnd 5 1 50 0.080 0.080 strbnd 5 1 56 0.080 0.080 strbnd 5 1 57 0.080 0.080 strbnd 5 1 70 0.080 0.080 strbnd 5 1 71 0.080 0.080 strbnd 5 1 109 0.080 0.080 strbnd 5 1 110 0.080 0.080 strbnd 5 1 111 0.080 0.080 strbnd 5 1 145 0.080 0.080 strbnd 5 1 146 0.080 0.080 strbnd 5 1 150 0.080 0.080 strbnd 5 1 153 0.080 0.080 strbnd 5 1 159 0.080 0.080 strbnd 6 1 6 0.130 0.130 strbnd 6 1 12 0.130 0.130 strbnd 6 1 22 0.130 0.130 strbnd 6 1 50 0.130 0.130 strbnd 6 1 71 0.130 0.130 strbnd 8 1 8 0.130 0.130 strbnd 8 1 22 0.130 0.130 strbnd 8 1 39 0.130 0.130 strbnd 9 1 15 0.130 0.130 strbnd 9 1 36 0.080 0.080 strbnd 11 1 11 0.130 0.130 strbnd 11 1 12 0.130 0.130 strbnd 11 1 13 0.130 0.130 strbnd 12 1 12 0.130 0.130 strbnd 12 1 13 0.130 0.130 strbnd 13 1 13 0.130 0.130 strbnd 14 1 14 0.130 0.130 strbnd 15 1 15 0.130 0.130 strbnd 19 1 19 0.130 0.130 strbnd 22 1 22 0.130 0.130 strbnd 22 1 37 0.130 0.130 strbnd 22 1 43 0.130 0.130 strbnd 37 1 37 0.130 0.130 strbnd 41 1 41 0.130 0.130 strbnd 46 1 46 0.130 0.130 strbnd 50 1 50 0.130 0.130 strbnd 57 1 57 0.130 0.130 strbnd 1 2 1 0.130 0.130 strbnd 1 2 2 0.130 0.130 strbnd 1 2 3 0.130 0.130 strbnd 1 2 4 0.130 0.130 strbnd 1 2 5 0.080 0.080 strbnd 1 2 6 0.130 0.130 strbnd 1 2 19 0.130 0.130 strbnd 1 2 36 0.080 0.080 strbnd 1 2 37 0.130 0.130 strbnd 1 2 40 0.130 0.130 strbnd 1 2 41 0.130 0.130 strbnd 1 2 42 0.130 0.130 strbnd 1 2 72 0.130 0.130 strbnd 1 2 106 0.130 0.130 strbnd 1 2 108 0.130 0.130 strbnd 2 2 2 0.130 0.130 strbnd 2 2 3 0.130 0.130 strbnd 2 2 5 0.080 0.080 strbnd 2 2 6 0.130 0.130 strbnd 2 2 8 0.130 0.130 strbnd 2 2 9 0.130 0.130 strbnd 2 2 11 0.130 0.130 strbnd 2 2 12 0.130 0.130 strbnd 2 2 13 0.130 0.130 strbnd 2 2 14 0.130 0.130 strbnd 2 2 18 0.130 0.130 strbnd 2 2 19 0.130 0.130 strbnd 2 2 22 0.130 0.130 strbnd 2 2 25 0.130 0.130 strbnd 2 2 26 0.130 0.130 strbnd 2 2 31 0.130 0.130 strbnd 2 2 36 0.080 0.080 strbnd 2 2 37 0.130 0.130 strbnd 2 2 40 0.130 0.130 strbnd 2 2 41 0.130 0.130 strbnd 2 2 42 0.130 0.130 strbnd 2 2 43 0.130 0.130 strbnd 2 2 46 0.130 0.130 strbnd 2 2 57 0.130 0.130 strbnd 2 2 108 0.130 0.130 strbnd 2 2 111 0.130 0.130 strbnd 2 2 143 0.130 0.130 strbnd 2 2 144 0.130 0.130 strbnd 3 2 5 0.080 0.080 strbnd 3 2 40 0.130 0.130 strbnd 4 2 5 0.080 0.080 strbnd 5 2 6 0.080 0.080 strbnd 5 2 8 0.080 0.080 strbnd 5 2 9 0.080 0.080 strbnd 5 2 11 0.080 0.080 strbnd 5 2 12 0.080 0.080 strbnd 5 2 13 0.080 0.080 strbnd 5 2 14 0.080 0.080 strbnd 5 2 18 0.080 0.080 strbnd 5 2 19 0.080 0.080 strbnd 5 2 22 0.080 0.080 strbnd 5 2 31 0.080 0.080 strbnd 5 2 37 0.080 0.080 strbnd 5 2 38 0.080 0.080 strbnd 5 2 40 0.080 0.080 strbnd 5 2 41 0.080 0.080 strbnd 5 2 42 0.080 0.080 strbnd 5 2 43 0.080 0.080 strbnd 5 2 46 0.080 0.080 strbnd 5 2 50 0.080 0.080 strbnd 5 2 57 0.080 0.080 strbnd 5 2 72 0.080 0.080 strbnd 5 2 106 0.080 0.080 strbnd 5 2 108 0.080 0.080 strbnd 5 2 110 0.080 0.080 strbnd 5 2 111 0.080 0.080 strbnd 5 2 143 0.080 0.080 strbnd 8 2 8 0.130 0.130 strbnd 8 2 22 0.130 0.130 strbnd 9 2 9 0.130 0.130 strbnd 11 2 106 0.130 0.130 strbnd 12 2 12 0.130 0.130 strbnd 12 2 13 0.130 0.130 strbnd 12 2 41 0.130 0.130 strbnd 12 2 106 0.130 0.130 strbnd 13 2 41 0.130 0.130 strbnd 13 2 106 0.130 0.130 strbnd 14 2 41 0.130 0.130 strbnd 19 2 19 0.130 0.130 strbnd 37 2 37 0.130 0.130 strbnd 37 2 40 0.130 0.130 strbnd 37 2 41 0.130 0.130 strbnd 37 2 42 0.130 0.130 strbnd 42 2 42 0.130 0.130 strbnd 1 3 1 0.130 0.130 strbnd 1 3 2 0.130 0.130 strbnd 1 3 3 0.130 0.130 strbnd 1 3 5 0.080 0.080 strbnd 1 3 6 0.130 0.130 strbnd 1 3 7 0.130 0.130 strbnd 1 3 9 0.130 0.130 strbnd 1 3 11 0.130 0.130 strbnd 1 3 12 0.130 0.130 strbnd 1 3 13 0.130 0.130 strbnd 1 3 14 0.130 0.130 strbnd 1 3 47 0.130 0.130 strbnd 1 3 75 0.130 0.130 strbnd 1 3 76 0.130 0.130 strbnd 1 3 77 0.130 0.130 strbnd 1 3 80 0.130 0.130 strbnd 1 3 82 0.130 0.130 strbnd 1 3 148 0.130 0.130 strbnd 2 3 2 0.130 0.130 strbnd 2 3 3 0.130 0.130 strbnd 2 3 5 0.080 0.080 strbnd 2 3 6 0.130 0.130 strbnd 2 3 7 0.130 0.130 strbnd 2 3 75 0.130 0.130 strbnd 2 3 76 0.130 0.130 strbnd 2 3 102 0.130 0.130 strbnd 2 3 149 0.130 0.130 strbnd 2 3 151 0.130 0.130 strbnd 3 3 5 0.080 0.080 strbnd 3 3 36 0.080 0.080 strbnd 3 3 76 0.130 0.130 strbnd 3 3 101 0.130 0.130 strbnd 5 3 6 0.080 0.080 strbnd 5 3 7 0.080 0.080 strbnd 5 3 9 0.080 0.080 strbnd 5 3 11 0.080 0.080 strbnd 5 3 12 0.080 0.080 strbnd 5 3 13 0.080 0.080 strbnd 5 3 47 0.080 0.080 strbnd 5 3 56 0.080 0.080 strbnd 5 3 75 0.080 0.080 strbnd 5 3 76 0.080 0.080 strbnd 5 3 80 0.080 0.080 strbnd 5 3 82 0.080 0.080 strbnd 5 3 148 0.080 0.080 strbnd 6 3 7 0.130 0.130 strbnd 7 3 9 0.130 0.130 strbnd 7 3 22 0.130 0.130 strbnd 7 3 56 0.130 0.130 strbnd 9 3 9 0.130 0.130 strbnd 11 3 80 0.130 0.130 strbnd 12 3 80 0.130 0.130 strbnd 13 3 80 0.130 0.130 strbnd 14 3 80 0.130 0.130 strbnd 36 3 76 0.080 0.080 strbnd 47 3 47 0.130 0.130 strbnd 75 3 77 0.130 0.130 strbnd 75 3 78 0.130 0.130 strbnd 82 3 148 0.130 0.130 strbnd 102 3 149 0.130 0.130 strbnd 1 4 4 0.130 0.130 strbnd 1 4 10 0.130 0.130 strbnd 2 4 2 0.130 0.130 strbnd 2 4 4 0.130 0.130 strbnd 4 4 124 0.080 0.080 strbnd 10 4 50 0.130 0.130 strbnd 1 6 1 0.100 0.100 strbnd 1 6 2 0.100 0.100 strbnd 1 6 3 0.100 0.100 strbnd 1 6 6 0.100 0.100 strbnd 1 6 19 0.100 0.100 strbnd 1 6 21 0.090 0.090 strbnd 1 6 25 0.100 0.100 strbnd 1 6 56 0.100 0.100 strbnd 1 6 153 0.100 0.100 strbnd 2 6 21 0.090 0.090 strbnd 2 6 25 0.100 0.100 strbnd 2 6 56 0.100 0.100 strbnd 2 6 73 0.090 0.090 strbnd 3 6 3 0.100 0.100 strbnd 3 6 24 0.090 0.090 strbnd 3 6 56 0.100 0.100 strbnd 6 6 21 0.090 0.090 strbnd 19 6 19 0.100 0.100 strbnd 19 6 21 0.090 0.090 strbnd 21 6 26 0.090 0.090 strbnd 21 6 153 0.090 0.090 strbnd 56 6 56 0.100 0.100 strbnd 56 6 58 0.100 0.100 strbnd 1 8 1 0.050 0.050 strbnd 1 8 2 0.050 0.050 strbnd 1 8 23 0.030 0.030 strbnd 1 8 50 0.050 0.050 strbnd 2 8 23 0.030 0.030 strbnd 23 8 50 0.030 0.030 strbnd 23 8 56 0.030 0.030 strbnd 56 8 56 0.050 0.050 strbnd 1 9 1 0.050 0.050 strbnd 1 9 2 0.050 0.050 strbnd 1 9 3 0.050 0.050 strbnd 1 9 18 0.050 0.050 strbnd 1 9 28 0.030 0.030 strbnd 1 9 30 0.050 0.050 strbnd 1 9 56 0.050 0.050 strbnd 1 9 58 0.050 0.050 strbnd 2 9 2 0.050 0.050 strbnd 2 9 3 0.050 0.050 strbnd 2 9 28 0.030 0.030 strbnd 3 9 3 0.050 0.050 strbnd 3 9 28 0.030 0.030 strbnd 18 9 28 0.030 0.030 strbnd 28 9 30 0.030 0.030 strbnd 28 9 56 0.030 0.030 strbnd 28 9 58 0.030 0.030 strbnd 56 9 56 0.050 0.050 strbnd 56 9 58 0.050 0.050 strbnd 1 15 1 -0.040 -0.040 strbnd 1 15 15 -0.040 -0.040 strbnd 1 15 44 0.010 0.010 strbnd 15 15 44 0.010 0.010 strbnd 56 15 56 -0.040 -0.040 strbnd 1 16 1 -0.040 -0.040 strbnd 1 16 5 0.010 0.010 strbnd 1 17 1 -0.040 -0.040 strbnd 1 17 5 0.010 0.010 strbnd 1 17 7 -0.040 -0.040 strbnd 5 17 7 0.010 0.010 strbnd 1 18 1 -0.040 -0.040 strbnd 1 18 2 -0.040 -0.040 strbnd 1 18 5 0.010 0.010 strbnd 1 18 7 -0.040 -0.040 strbnd 1 18 9 -0.040 -0.040 strbnd 2 18 2 -0.040 -0.040 strbnd 2 18 7 -0.040 -0.040 strbnd 5 18 7 0.010 0.010 strbnd 5 18 9 0.010 0.010 strbnd 7 18 7 -0.040 -0.040 strbnd 7 18 9 -0.040 -0.040 strbnd 1 19 1 0.100 0.100 strbnd 1 19 2 0.100 0.100 strbnd 1 19 5 0.060 0.060 strbnd 1 19 6 0.100 0.100 strbnd 1 19 19 0.100 0.100 strbnd 1 19 22 0.100 0.100 strbnd 1 19 56 0.100 0.100 strbnd 2 19 2 0.100 0.100 strbnd 2 19 5 0.060 0.060 strbnd 2 19 6 0.100 0.100 strbnd 2 19 19 0.100 0.100 strbnd 5 19 6 0.060 0.060 strbnd 5 19 19 0.060 0.060 strbnd 5 19 22 0.060 0.060 strbnd 5 19 56 0.060 0.060 strbnd 6 19 6 0.100 0.100 strbnd 19 19 19 0.100 0.100 strbnd 22 19 22 0.100 0.100 strbnd 56 19 56 0.100 0.100 strbnd 1 22 1 0.130 0.130 strbnd 1 22 5 0.080 0.080 strbnd 1 22 22 0.130 0.130 strbnd 1 22 49 0.130 0.130 strbnd 2 22 2 0.130 0.130 strbnd 2 22 5 0.080 0.080 strbnd 2 22 22 0.130 0.130 strbnd 2 22 49 0.130 0.130 strbnd 3 22 5 0.080 0.080 strbnd 5 22 19 0.080 0.080 strbnd 5 22 22 0.080 0.080 strbnd 5 22 31 0.080 0.080 strbnd 5 22 38 0.080 0.080 strbnd 5 22 46 0.080 0.080 strbnd 5 22 49 0.080 0.080 strbnd 5 22 56 0.080 0.080 strbnd 5 22 67 0.080 0.080 strbnd 19 22 22 0.130 0.130 strbnd 22 22 22 0.130 0.130 strbnd 22 22 31 0.130 0.130 strbnd 22 22 38 0.130 0.130 strbnd 22 22 46 0.130 0.130 strbnd 22 22 49 0.130 0.130 strbnd 22 22 56 0.130 0.130 strbnd 22 22 67 0.130 0.130 strbnd 38 22 38 0.130 0.130 strbnd 1 25 1 0.100 0.100 strbnd 1 25 2 0.100 0.100 strbnd 1 25 5 0.060 0.060 strbnd 2 25 2 0.100 0.100 strbnd 6 25 6 0.100 0.100 strbnd 1 29 1 0.130 0.130 strbnd 1 29 5 0.080 0.080 strbnd 9 30 9 0.130 0.130 strbnd 1 31 1 0.450 0.450 strbnd 1 31 2 0.450 0.450 strbnd 1 31 31 0.450 0.450 strbnd 2 31 2 0.450 0.450 strbnd 2 31 31 0.450 0.450 strbnd 31 31 31 0.450 0.450 strbnd 56 31 56 0.450 0.450 strbnd 1 34 1 0.450 0.450 strbnd 1 37 2 0.050 0.050 strbnd 1 37 37 0.050 0.050 strbnd 1 37 43 0.050 0.050 strbnd 2 37 2 0.050 0.050 strbnd 2 37 23 0.030 0.030 strbnd 2 37 37 0.050 0.050 strbnd 2 37 40 0.050 0.050 strbnd 2 37 41 0.050 0.050 strbnd 2 37 42 0.050 0.050 strbnd 23 37 37 0.030 0.030 strbnd 37 37 42 0.050 0.050 strbnd 37 37 56 0.050 0.050 strbnd 43 37 56 0.050 0.050 strbnd 1 38 22 0.130 0.130 strbnd 2 38 22 0.130 0.130 strbnd 5 38 22 0.080 0.080 strbnd 5 38 38 0.080 0.080 strbnd 22 38 22 0.130 0.130 strbnd 22 38 38 0.130 0.130 strbnd 1 39 1 0.050 0.050 strbnd 1 39 48 0.030 0.030 strbnd 1 39 69 0.050 0.050 strbnd 56 39 56 0.050 0.050 strbnd 1 40 2 0.100 0.100 strbnd 2 40 2 0.100 0.100 strbnd 2 40 23 0.030 0.030 strbnd 2 40 37 0.100 0.100 strbnd 23 40 37 0.030 0.030 strbnd 1 41 2 0.500 0.500 strbnd 1 41 108 0.500 0.500 strbnd 2 41 2 0.500 0.500 strbnd 2 41 37 0.500 0.500 strbnd 2 41 73 0.090 0.090 strbnd 2 41 108 0.500 0.500 strbnd 37 41 37 0.500 0.500 strbnd 73 41 108 0.090 0.090 strbnd 2 42 2 0.280 0.280 strbnd 2 42 37 0.280 0.280 strbnd 2 42 44 0.010 0.010 strbnd 37 42 37 0.280 0.280 strbnd 1 43 7 0.050 0.050 strbnd 1 43 37 0.050 0.050 strbnd 1 43 69 0.050 0.050 strbnd 1 43 109 0.050 0.050 strbnd 2 43 2 0.050 0.050 strbnd 2 43 69 0.050 0.050 strbnd 7 43 37 0.050 0.050 strbnd 23 43 69 0.030 0.030 strbnd 23 43 109 0.030 0.030 strbnd 37 43 56 0.050 0.050 strbnd 69 43 109 0.050 0.050 strbnd 1 46 7 0.050 0.050 strbnd 2 46 7 0.050 0.050 strbnd 7 46 7 0.050 0.050 strbnd 7 46 22 0.050 0.050 strbnd 22 49 22 0.100 0.100 strbnd 1 50 50 0.130 0.130 strbnd 2 50 50 0.130 0.130 strbnd 4 50 50 0.130 0.130 strbnd 5 50 50 0.080 0.080 strbnd 8 50 50 0.130 0.130 strbnd 1 56 1 0.050 0.050 strbnd 1 56 5 0.080 0.080 strbnd 1 56 6 0.050 0.050 strbnd 1 56 9 0.050 0.050 strbnd 1 56 15 0.050 0.050 strbnd 1 56 22 0.050 0.050 strbnd 1 56 56 0.050 0.050 strbnd 1 56 58 0.050 0.050 strbnd 1 56 75 0.050 0.050 strbnd 3 56 5 0.080 0.080 strbnd 3 56 56 0.050 0.050 strbnd 5 56 6 0.080 0.080 strbnd 5 56 8 0.080 0.080 strbnd 5 56 9 0.080 0.080 strbnd 5 56 15 0.080 0.080 strbnd 5 56 19 0.080 0.080 strbnd 5 56 22 0.080 0.080 strbnd 5 56 31 0.080 0.080 strbnd 5 56 56 0.080 0.080 strbnd 5 56 57 0.080 0.080 strbnd 5 56 58 0.080 0.080 strbnd 5 56 75 0.080 0.080 strbnd 6 56 9 0.050 0.050 strbnd 6 56 56 0.050 0.050 strbnd 8 56 56 0.050 0.050 strbnd 9 56 56 0.050 0.050 strbnd 15 56 56 0.050 0.050 strbnd 19 56 56 0.050 0.050 strbnd 22 56 56 0.050 0.050 strbnd 31 56 56 0.050 0.050 strbnd 37 56 56 0.050 0.050 strbnd 39 56 56 0.050 0.050 strbnd 43 56 56 0.050 0.050 strbnd 56 56 56 0.050 0.050 strbnd 56 56 57 0.050 0.050 strbnd 56 56 58 0.050 0.050 strbnd 56 56 75 0.050 0.050 strbnd 57 56 57 0.050 0.050 strbnd 1 57 1 0.050 0.050 strbnd 1 57 56 0.050 0.050 strbnd 1 57 57 0.050 0.050 strbnd 2 57 56 0.050 0.050 strbnd 2 57 57 0.050 0.050 strbnd 5 57 56 0.080 0.080 strbnd 5 57 57 0.080 0.080 strbnd 56 57 56 0.050 0.050 strbnd 56 57 57 0.050 0.050 strbnd 57 57 57 0.050 0.050 strbnd 6 58 7 0.050 0.050 strbnd 6 58 56 0.050 0.050 strbnd 7 58 56 0.050 0.050 strbnd 9 58 56 0.050 0.050 strbnd 9 58 79 0.050 0.050 strbnd 56 58 56 0.050 0.050 strbnd 56 58 75 0.050 0.050 strbnd 56 58 79 0.050 0.050 strbnd 75 58 78 0.050 0.050 strbnd 7 67 22 0.130 0.130 strbnd 22 67 22 0.130 0.130 strbnd 1 71 1 0.130 0.130 strbnd 1 71 5 0.080 0.080 strbnd 1 71 70 0.130 0.130 strbnd 5 71 70 0.080 0.080 strbnd 1 72 2 0.050 0.050 strbnd 1 75 3 0.100 0.100 strbnd 3 75 3 0.100 0.100 strbnd 3 75 24 0.090 0.090 strbnd 3 75 56 0.100 0.100 strbnd 56 75 58 0.100 0.100 strbnd 2 106 7 0.130 0.130 strbnd 23 107 107 0.030 0.030 strbnd 2 108 41 0.050 0.050 strbnd 1 109 43 0.050 0.050 strbnd 23 109 43 0.030 0.030 strbnd 1 110 1 0.050 0.050 strbnd 1 110 2 0.050 0.050 strbnd 1 110 23 0.030 0.030 strbnd 2 110 23 0.030 0.030 strbnd 1 111 2 0.050 0.050 strbnd 2 111 2 0.050 0.050 strbnd 2 111 23 0.030 0.030 strbnd 5 113 113 0.080 0.080 strbnd 113 113 113 0.130 0.130 strbnd 1 114 114 0.130 0.130 strbnd 114 114 114 0.130 0.130 strbnd 2 143 2 0.050 0.050 strbnd 2 143 69 0.050 0.050 strbnd 2 143 144 0.050 0.050 strbnd 69 143 144 0.050 0.050 strbnd 2 144 143 0.050 0.050 strbnd 1 145 146 0.100 0.100 strbnd 21 145 146 0.090 0.090 strbnd 1 146 1 0.050 0.050 strbnd 1 146 23 0.030 0.030 strbnd 1 146 145 0.050 0.050 strbnd 23 146 145 0.030 0.030 strbnd 3 148 3 0.100 0.100 strbnd 3 149 3 0.100 0.100 strbnd 1 150 1 0.050 0.050 strbnd 1 150 23 0.030 0.030 strbnd 1 150 150 0.050 0.050 strbnd 23 150 150 0.030 0.030 strbnd 1 153 1 0.100 0.100 strbnd 1 153 5 0.060 0.060 strbnd 1 153 6 0.100 0.100 strbnd 1 153 7 0.100 0.100 strbnd 1 153 159 0.100 0.100 strbnd 5 153 6 0.060 0.060 strbnd 5 153 7 0.060 0.060 strbnd 5 153 159 0.060 0.060 strbnd 6 153 6 0.100 0.100 strbnd 6 153 7 0.100 0.100 strbnd 7 153 159 0.100 0.100 strbnd 159 153 159 0.100 0.100 strbnd 1 154 7 -0.040 -0.040 strbnd 1 154 155 -0.040 -0.040 strbnd 5 154 7 0.010 0.010 strbnd 5 154 155 0.010 0.010 strbnd 7 154 7 -0.040 -0.040 strbnd 7 154 155 -0.040 -0.040 strbnd 1 155 1 0.050 0.050 strbnd 1 155 23 0.030 0.030 strbnd 1 155 154 0.050 0.050 strbnd 23 155 154 0.030 0.030 strbnd 1 159 153 0.100 0.100 strbnd 21 159 153 0.100 0.100 ############################## ## ## ## Angle-Angle Parameters ## ## ## ############################## angang 1 0.240 0.300 0.000 angang 2 0.240 0.300 0.000 angang 3 0.240 0.300 0.000 angang 8 0.240 0.300 0.000 angang 9 0.240 0.300 0.000 angang 17 0.240 0.300 0.000 angang 18 0.240 0.300 0.000 angang 19 0.240 0.300 0.000 angang 22 0.240 0.300 0.000 angang 25 0.240 0.300 0.000 angang 26 0.240 0.300 0.000 angang 27 0.240 0.300 0.000 angang 29 0.240 0.300 0.000 angang 30 0.240 0.300 0.000 angang 33 0.240 0.300 0.000 angang 38 0.240 0.300 0.000 angang 39 0.240 0.300 0.000 angang 40 0.240 0.300 0.000 angang 46 0.240 0.300 0.000 angang 50 0.240 0.300 0.000 angang 56 0.240 0.300 0.000 angang 57 0.240 0.300 0.000 angang 58 0.240 0.300 0.000 angang 60 0.240 0.300 0.000 angang 62 0.240 0.300 0.000 angang 64 0.240 0.300 0.000 angang 66 0.240 0.300 0.000 angang 67 0.240 0.300 0.000 angang 113 0.240 0.300 0.000 angang 114 0.240 0.300 0.000 angang 146 0.240 0.300 0.000 angang 150 0.240 0.300 0.000 angang 151 0.240 0.300 0.000 angang 153 0.240 0.300 0.000 angang 154 0.240 0.300 0.000 angang 155 0.240 0.300 0.000 angang 159 0.240 0.300 0.000 angang 160 0.240 0.300 0.000 angang 161 0.240 0.300 0.000 angang 162 0.240 0.300 0.000 #################################### ## ## ## Out-of-Plane Bend Parameters ## ## ## #################################### opbend 1 2 0 0 0.100 opbend 2 2 0 0 0.200 opbend 3 2 0 0 0.050 opbend 4 2 0 0 0.050 opbend 5 2 0 0 0.110 opbend 6 2 0 0 0.150 opbend 8 2 0 0 0.100 opbend 9 2 0 0 0.100 opbend 11 2 0 0 0.200 opbend 12 2 0 0 0.400 opbend 13 2 0 0 0.100 opbend 18 2 0 0 0.100 opbend 19 2 0 0 0.100 opbend 22 2 0 0 0.100 opbend 25 2 0 0 0.500 opbend 26 2 0 0 0.105 opbend 31 2 0 0 0.100 opbend 36 2 0 0 0.110 opbend 37 2 0 0 0.250 opbend 38 2 0 0 0.100 opbend 40 2 0 0 0.050 opbend 41 2 0 0 0.150 opbend 42 2 0 0 0.500 opbend 43 2 0 0 0.050 opbend 46 2 0 0 0.300 opbend 56 2 0 0 0.110 opbend 57 2 0 0 0.200 opbend 68 2 0 0 0.050 opbend 72 2 0 0 1.500 opbend 108 2 0 0 0.010 opbend 110 2 0 0 0.800 opbend 111 2 0 0 0.250 opbend 1 3 0 0 0.590 opbend 2 3 0 0 0.800 opbend 3 3 0 0 1.000 opbend 4 3 0 0 0.800 opbend 5 3 0 0 1.180 opbend 6 3 0 0 1.700 opbend 7 3 0 0 0.650 opbend 9 3 0 0 1.500 opbend 11 3 0 0 1.600 opbend 12 3 0 0 1.350 opbend 13 3 0 0 1.050 opbend 14 3 0 0 1.300 opbend 22 3 0 0 0.800 opbend 36 3 0 0 1.180 opbend 47 3 0 0 1.439 opbend 56 3 0 0 0.590 opbend 75 3 0 0 1.700 opbend 76 3 0 0 1.200 opbend 77 3 0 0 0.650 !! JWP opbend 80 3 0 0 1.100 opbend 101 3 0 0 1.300 opbend 148 3 0 0 2.500 opbend 149 3 0 0 2.500 opbend 1 9 0 0 0.010 opbend 2 9 0 0 0.050 opbend 3 9 0 0 0.050 opbend 4 9 0 0 0.050 opbend 6 9 0 0 0.050 opbend 7 9 0 0 0.050 opbend 8 9 0 0 0.050 opbend 9 9 0 0 0.050 opbend 28 9 0 0 0.020 opbend 30 9 0 0 0.050 opbend 56 9 0 0 0.010 opbend 58 9 0 0 0.050 opbend 1 26 0 0 0.116 opbend 2 26 0 0 0.107 opbend 6 26 0 0 0.113 opbend 1 29 0 0 0.130 opbend 5 29 0 0 0.210 opbend 1 30 0 0 0.050 opbend 5 30 0 0 0.050 opbend 9 30 0 0 0.150 opbend 1 37 0 0 0.150 opbend 2 37 0 0 0.150 opbend 23 37 0 0 0.150 opbend 37 37 0 0 0.150 opbend 40 37 0 0 0.150 opbend 43 37 0 0 0.150 opbend 2 38 0 0 0.050 opbend 5 38 0 0 0.050 opbend 22 38 0 0 0.050 opbend 38 38 0 0 0.050 opbend 1 40 0 0 0.050 opbend 2 40 0 0 0.700 opbend 23 40 0 0 0.050 opbend 37 40 0 0 0.150 opbend 1 43 0 0 1.200 opbend 2 43 0 0 0.050 opbend 7 43 0 0 0.050 opbend 23 43 0 0 0.050 opbend 37 43 0 0 0.450 opbend 69 43 0 0 0.050 opbend 109 43 0 0 0.550 opbend 1 46 0 0 1.500 opbend 2 46 0 0 1.800 opbend 7 46 0 0 1.800 opbend 22 46 0 0 0.200 opbend 1 50 0 0 0.100 opbend 5 50 0 0 0.110 opbend 50 50 0 0 0.200 opbend 1 57 0 0 0.110 opbend 2 57 0 0 0.200 opbend 5 57 0 0 0.110 opbend 56 57 0 0 0.110 opbend 57 57 0 0 0.200 opbend 6 58 0 0 0.800 opbend 7 58 0 0 0.850 opbend 9 58 0 0 0.350 opbend 56 58 0 0 0.700 opbend 75 58 0 0 0.800 opbend 78 58 0 0 0.850 opbend 79 58 0 0 1.450 opbend 7 67 0 0 0.650 opbend 22 67 0 0 0.800 opbend 1 71 0 0 2.250 opbend 5 71 0 0 1.180 opbend 70 71 0 0 1.550 opbend 2 110 0 0 0.250 opbend 23 110 0 0 0.050 opbend 2 111 0 0 0.950 opbend 23 111 0 0 0.150 opbend 2 143 0 0 0.950 opbend 69 143 0 0 0.655 opbend 144 143 0 0 0.655 ############################ ## ## ## Torsional Parameters ## ## ## ############################ torsion 1 1 1 1 0.185 0.0 1 0.170 180.0 2 0.520 0.0 3 torsion 1 1 1 2 0.200 0.0 1 -0.200 180.0 2 1.300 0.0 3 torsion 1 1 1 3 0.000 0.0 1 0.400 180.0 2 0.010 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 0.280 0.0 3 torsion 1 1 1 6 0.200 0.0 1 0.000 180.0 2 0.300 0.0 3 torsion 1 1 1 8 -0.302 0.0 1 0.696 180.0 2 0.499 0.0 3 torsion 1 1 1 9 0.450 0.0 1 0.000 180.0 2 0.500 0.0 3 torsion 1 1 1 11 0.200 0.0 1 0.000 180.0 2 0.300 0.0 3 torsion 1 1 1 12 -0.006 0.0 1 -0.463 180.0 2 1.145 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 -1.309 0.0 1 0.440 180.0 2 0.597 0.0 3 torsion 1 1 1 15 0.000 0.0 1 0.200 180.0 2 0.400 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 1.500 0.0 1 -0.800 180.0 2 0.100 0.0 3 torsion 1 1 1 18 -1.500 0.0 1 0.000 180.0 2 -1.400 0.0 3 torsion 1 1 1 19 0.000 0.0 1 0.050 180.0 2 0.240 0.0 3 torsion 1 1 1 22 -0.600 0.0 1 -0.400 180.0 2 0.650 0.0 3 torsion 1 1 1 25 0.200 0.0 1 0.000 180.0 2 0.500 0.0 3 torsion 1 1 1 26 -1.237 0.0 1 0.781 180.0 2 0.201 0.0 3 torsion 1 1 1 29 0.500 0.0 1 -0.200 180.0 2 0.100 0.0 3 torsion 1 1 1 31 -0.200 0.0 1 0.000 180.0 2 0.112 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 0.280 0.0 3 torsion 1 1 1 37 0.200 0.0 1 0.600 180.0 2 0.100 0.0 3 torsion 1 1 1 39 -1.168 0.0 1 0.082 180.0 2 0.992 0.0 3 torsion 1 1 1 41 0.000 0.0 1 0.000 180.0 2 0.700 0.0 3 torsion 1 1 1 43 -1.000 0.0 1 0.000 180.0 2 -1.400 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 0.225 0.0 1 0.410 180.0 2 0.436 0.0 3 torsion 1 1 1 56 0.185 0.0 1 0.170 180.0 2 0.495 0.0 3 torsion 1 1 1 57 0.185 0.0 1 0.170 180.0 2 0.495 0.0 3 torsion 1 1 1 70 -0.234 0.0 1 -0.385 180.0 2 0.994 0.0 3 torsion 1 1 1 71 0.050 0.0 1 0.370 180.0 2 0.000 0.0 3 torsion 1 1 1 109 -1.000 0.0 1 0.000 180.0 2 -1.200 0.0 3 torsion 1 1 1 110 -0.400 0.0 1 0.000 180.0 2 1.000 0.0 3 torsion 2 1 1 2 1.100 0.0 1 0.000 180.0 2 1.500 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 0.100 0.0 3 torsion 3 1 1 4 1.000 0.0 1 0.000 180.0 2 0.000 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 -2.000 0.0 1 -1.400 180.0 2 1.000 0.0 3 torsion 3 1 1 8 2.700 0.0 1 -1.600 180.0 2 0.000 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 -2.500 0.0 1 1.000 180.0 2 0.200 0.0 3 torsion 3 1 1 12 0.300 0.0 1 -1.300 180.0 2 0.300 0.0 3 torsion 3 1 1 13 -0.200 0.0 1 -0.650 180.0 2 -0.200 0.0 3 torsion 3 1 1 14 -0.200 0.0 1 -0.500 180.0 2 -0.200 0.0 3 torsion 3 1 1 15 -2.000 0.0 1 -1.700 180.0 2 0.300 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 0.560 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 0.238 0.0 3 torsion 5 1 1 6 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 torsion 5 1 1 8 0.000 0.0 1 0.000 180.0 2 0.374 0.0 3 torsion 5 1 1 9 0.000 0.0 1 0.000 180.0 2 0.500 0.0 3 torsion 5 1 1 11 -0.460 0.0 1 1.190 180.0 2 0.327 0.0 3 torsion 5 1 1 12 0.000 0.0 1 0.000 180.0 2 0.520 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 0.333 0.0 3 torsion 5 1 1 15 0.000 0.0 1 0.000 180.0 2 0.540 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 0.650 0.0 3 torsion 5 1 1 19 0.000 0.0 1 0.000 180.0 2 0.220 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 0.305 0.0 3 torsion 5 1 1 26 0.000 0.0 1 0.000 180.0 2 0.050 0.0 3 torsion 5 1 1 29 0.000 0.0 1 0.000 180.0 2 0.200 0.0 3 torsion 5 1 1 31 0.000 0.0 1 0.000 180.0 2 0.185 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 0.238 0.0 3 torsion 5 1 1 37 -1.000 0.0 1 -1.000 180.0 2 0.000 0.0 3 torsion 5 1 1 39 0.000 0.0 1 0.000 180.0 2 0.428 0.0 3 torsion 5 1 1 41 -1.200 0.0 1 -0.900 180.0 2 0.600 0.0 3 torsion 5 1 1 43 0.000 0.0 1 0.000 180.0 2 -0.600 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 56 0.000 0.0 1 0.000 180.0 2 0.280 0.0 3 torsion 5 1 1 57 0.000 0.0 1 0.000 180.0 2 0.280 0.0 3 torsion 5 1 1 70 0.000 0.0 1 0.000 180.0 2 0.535 0.0 3 torsion 5 1 1 71 0.000 0.0 1 0.000 180.0 2 0.306 0.0 3 torsion 5 1 1 109 0.000 0.0 1 0.000 180.0 2 -0.400 0.0 3 torsion 5 1 1 111 0.000 0.0 1 0.000 180.0 2 0.400 0.0 3 torsion 5 1 1 146 0.000 0.0 1 0.000 180.0 2 0.400 0.0 3 torsion 5 1 1 150 0.000 0.0 1 0.000 180.0 2 0.374 0.0 3 torsion 5 1 1 154 0.000 0.0 1 0.000 180.0 2 0.351 0.0 3 torsion 6 1 1 6 0.500 0.0 1 -2.000 180.0 2 1.900 0.0 3 torsion 6 1 1 8 0.000 0.0 1 -1.050 180.0 2 1.850 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 0.200 180.0 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 0.000 180.0 2 0.000 0.0 3 torsion 6 1 1 15 -0.700 0.0 1 0.800 180.0 2 -0.100 0.0 3 torsion 6 1 1 17 -0.800 0.0 1 -1.200 180.0 2 -0.700 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 22 0.000 0.0 1 0.000 180.0 2 0.270 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 4.000 0.0 1 -3.000 180.0 2 1.200 0.0 3 torsion 6 1 1 71 1.000 0.0 1 -1.500 180.0 2 1.000 0.0 3 torsion 8 1 1 8 0.000 0.0 1 -0.900 180.0 2 1.700 0.0 3 torsion 8 1 1 9 1.170 0.0 1 -1.263 180.0 2 2.064 0.0 3 torsion 8 1 1 39 1.000 0.0 1 -3.500 180.0 2 3.000 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 0.000 0.0 1 0.000 180.0 2 0.100 0.0 3 torsion 11 1 1 11 0.000 0.0 1 0.000 180.0 2 0.225 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 -0.700 0.0 1 0.000 180.0 2 0.300 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 0.900 0.0 1 0.000 180.0 2 0.400 0.0 3 torsion 15 1 1 15 1.250 0.0 1 -0.300 180.0 2 0.000 0.0 3 torsion 15 1 1 17 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 15 1 1 39 0.000 0.0 1 0.000 180.0 2 0.100 0.0 3 torsion 17 1 1 17 0.000 0.0 1 0.000 180.0 2 0.125 0.0 3 torsion 18 1 1 18 0.000 0.0 1 0.000 180.0 2 0.300 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 0.500 0.0 1 0.200 180.0 2 0.300 0.0 3 torsion 29 1 1 29 0.210 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 0.238 0.0 3 torsion 37 1 1 37 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 39 1 1 39 4.800 0.0 1 -3.800 180.0 2 0.637 0.0 3 torsion 41 1 1 41 0.000 0.0 1 0.000 180.0 2 1.910 0.0 3 torsion 50 1 1 50 0.800 0.0 1 0.800 180.0 2 2.560 0.0 3 torsion 1 1 2 1 0.100 0.0 1 0.200 180.0 2 0.800 0.0 3 torsion 1 1 2 2 -0.700 0.0 1 -0.200 180.0 2 -0.550 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 1 1 2 36 0.000 0.0 1 0.000 180.0 2 0.010 0.0 3 torsion 1 1 2 37 0.000 0.0 1 0.000 180.0 2 -0.250 0.0 3 torsion 1 1 2 108 -0.951 0.0 1 1.226 180.0 2 -0.108 0.0 3 torsion 2 1 2 1 -0.900 0.0 1 0.000 180.0 2 -0.300 0.0 3 torsion 2 1 2 2 0.250 0.0 1 -0.650 180.0 2 0.600 0.0 3 torsion 2 1 2 5 0.000 0.0 1 0.000 180.0 2 0.800 0.0 3 torsion 2 1 2 6 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 2 1 2 36 0.000 0.0 1 0.000 180.0 2 0.800 0.0 3 torsion 2 1 2 37 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 -1.900 0.0 1 0.000 180.0 2 0.000 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 -0.090 0.0 3 torsion 5 1 2 3 0.000 0.0 1 0.000 180.0 2 0.274 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 0.580 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 0.000 0.0 3 torsion 5 1 2 39 0.000 0.0 1 0.000 180.0 2 -0.240 0.0 3 torsion 5 1 2 40 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 5 1 2 41 0.000 0.0 1 0.000 180.0 2 0.540 0.0 3 torsion 5 1 2 42 0.000 0.0 1 0.000 180.0 2 0.100 0.0 3 torsion 5 1 2 72 0.000 0.0 1 0.000 180.0 2 0.050 0.0 3 torsion 5 1 2 108 0.191 0.0 1 1.049 180.0 2 0.107 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 -0.500 0.0 1 1.000 180.0 2 -0.985 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 14 1 2 2 -0.700 0.0 1 -1.400 180.0 2 -1.400 0.0 3 torsion 14 1 2 5 0.000 0.0 1 0.160 180.0 2 0.090 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 -0.300 0.0 3 torsion 15 1 2 5 0.000 0.0 1 0.000 180.0 2 0.400 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 -0.750 0.0 1 0.000 180.0 2 0.505 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 1 0.000 0.0 1 0.000 180.0 2 0.540 0.0 3 torsion 36 1 2 2 0.000 0.0 1 0.000 180.0 2 -0.090 0.0 3 torsion 37 1 2 2 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 torsion 37 1 2 5 0.000 0.0 1 0.000 180.0 2 0.530 0.0 3 torsion 37 1 2 37 0.000 0.0 1 0.000 180.0 2 0.000 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 0.000 0.0 1 0.000 180.0 2 -0.300 0.0 3 torsion 43 1 2 5 0.000 0.0 1 0.000 180.0 2 -0.600 0.0 3 torsion 75 1 2 3 -0.724 0.0 1 -0.910 180.0 2 0.416 0.0 3 torsion 109 1 2 2 0.000 0.0 1 0.000 180.0 2 -0.200 0.0 3 torsion 109 1 2 5 0.000 0.0 1 0.000 180.0 2 -0.500 0.0 3 torsion 151 1 2 2 -0.328 0.0 1 0.015 180.0 2 -1.199 0.0 3 torsion 151 1 2 5 0.000 0.0 1 0.015 180.0 2 0.100 0.0 3 torsion 1 1 3 1 0.406 0.0 1 0.292 180.0 2 0.014 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 0.655 0.0 1 0.266 180.0 2 0.474 0.0 3 torsion 1 1 3 6 0.550 0.0 1 1.550 180.0 2 0.100 0.0 3 torsion 1 1 3 7 -0.457 0.0 1 1.106 180.0 2 -0.160 0.0 3 torsion 1 1 3 9 0.700 0.0 1 -1.100 180.0 2 0.300 0.0 3 torsion 1 1 3 11 0.195 0.0 1 0.363 180.0 2 0.143 0.0 3 torsion 1 1 3 12 0.977 0.0 1 -0.330 180.0 2 0.321 0.0 3 torsion 1 1 3 13 -0.550 0.0 1 -0.146 180.0 2 0.686 0.0 3 torsion 1 1 3 14 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 1 1 3 47 13.852 0.0 1 0.048 180.0 2 4.643 0.0 3 torsion 1 1 3 75 0.550 0.0 1 1.550 180.0 2 0.100 0.0 3 torsion 1 1 3 77 -0.457 0.0 1 1.106 180.0 2 -0.016 0.0 3 torsion 1 1 3 78 -0.457 0.0 1 1.106 180.0 2 -0.016 0.0 3 torsion 1 1 3 148 0.550 0.0 1 1.550 180.0 2 0.100 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 2 2.100 0.0 1 1.200 180.0 2 -0.900 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 0.150 0.0 3 torsion 5 1 3 2 0.000 0.0 1 0.000 180.0 2 -0.140 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 0.115 0.0 1 0.027 180.0 2 0.285 0.0 3 torsion 5 1 3 6 0.250 0.0 1 0.850 180.0 2 0.000 0.0 3 torsion 5 1 3 7 -0.154 0.0 1 0.044 180.0 2 -0.086 0.0 3 torsion 5 1 3 9 0.000 0.0 1 0.000 180.0 2 0.230 0.0 3 torsion 5 1 3 11 0.000 0.0 1 0.000 180.0 2 0.192 0.0 3 torsion 5 1 3 12 0.000 0.0 1 0.000 180.0 2 0.219 0.0 3 torsion 5 1 3 13 0.000 0.0 1 0.000 180.0 2 0.195 0.0 3 torsion 5 1 3 14 0.000 0.0 1 0.000 180.0 2 0.160 0.0 3 torsion 5 1 3 47 0.000 0.0 1 0.119 180.0 2 0.322 0.0 3 torsion 5 1 3 75 0.250 0.0 1 0.850 180.0 2 0.000 0.0 3 torsion 5 1 3 76 -0.150 0.0 1 0.000 180.0 2 -0.200 0.0 3 torsion 5 1 3 77 -0.154 0.0 1 0.044 180.0 2 -0.086 0.0 3 torsion 5 1 3 78 -0.154 0.0 1 0.044 180.0 2 -0.086 0.0 3 torsion 5 1 3 148 0.250 0.0 1 0.850 180.0 2 0.200 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 0.500 0.0 1 3.650 180.0 2 0.000 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 0.100 0.0 1 0.700 180.0 2 2.100 0.0 3 torsion 9 1 3 9 -0.700 0.0 1 0.700 180.0 2 0.200 0.0 3 torsion 9 1 3 47 0.000 0.0 1 0.800 180.0 2 1.500 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 0.800 0.0 1 4.400 180.0 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 2.500 180.0 2 -0.400 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 1.100 0.0 1 1.200 180.0 2 -0.300 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 -0.300 180.0 2 0.000 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 -1.800 0.0 1 2.400 180.0 2 -0.500 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 36 1 3 76 -0.150 0.0 1 0.000 180.0 2 -0.200 0.0 3 torsion 39 1 3 7 0.000 0.0 1 0.000 180.0 2 0.100 0.0 3 torsion 39 1 3 9 0.000 0.0 1 0.000 180.0 2 0.100 0.0 3 torsion 39 1 3 47 0.546 0.0 1 0.374 180.0 2 -3.393 0.0 3 torsion 39 1 3 75 6.664 0.0 1 9.094 180.0 2 -0.130 0.0 3 torsion 39 1 3 77 0.522 0.0 1 -5.755 180.0 2 -1.737 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 6 1 4 4 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 11 1 4 4 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 75 1 4 4 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 1 1 6 1 0.450 0.0 1 0.050 180.0 2 0.757 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 -2.280 0.0 1 1.000 180.0 2 0.000 0.0 3 torsion 1 1 6 6 0.000 0.0 1 0.000 180.0 2 0.355 0.0 3 torsion 1 1 6 19 0.000 0.0 1 0.000 180.0 2 0.210 0.0 3 torsion 1 1 6 21 0.400 0.0 1 0.000 180.0 2 0.100 0.0 3 torsion 1 1 6 25 -0.200 0.0 1 4.600 180.0 2 0.450 0.0 3 torsion 1 1 6 56 0.000 0.0 1 -0.700 180.0 2 0.000 0.0 3 torsion 1 1 6 153 0.000 0.0 1 0.000 180.0 2 0.000 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 21 0.800 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 21 -1.000 0.0 1 -0.200 180.0 2 0.400 0.0 3 torsion 4 1 6 1 0.100 0.0 1 -1.000 180.0 2 0.900 0.0 3 torsion 4 1 6 21 0.150 0.0 1 -0.750 180.0 2 0.708 0.0 3 torsion 5 1 6 1 0.000 0.0 1 0.000 180.0 2 0.680 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 0.010 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 5 1 6 6 0.500 0.0 1 0.000 180.0 2 0.775 0.0 3 torsion 5 1 6 19 0.000 0.0 1 0.000 180.0 2 0.210 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 5 1 6 153 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 torsion 6 1 6 1 1.250 0.0 1 -3.000 180.0 2 0.850 0.0 3 torsion 6 1 6 5 0.700 0.0 1 -2.350 180.0 2 0.200 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 21 -1.832 0.0 1 -2.208 180.0 2 0.547 0.0 3 torsion 12 1 6 1 0.500 0.0 1 -0.420 180.0 2 0.000 0.0 3 torsion 22 1 6 21 0.000 0.0 1 0.000 180.0 2 0.200 0.0 3 torsion 50 1 6 1 0.000 0.0 1 0.000 180.0 2 0.403 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 0.958 0.0 1 -0.155 180.0 2 0.766 0.0 3 torsion 1 1 8 2 0.000 0.0 1 0.000 180.0 2 0.450 0.0 3 torsion 1 1 8 23 0.073 0.0 1 -0.422 180.0 2 0.327 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 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 23 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 5 1 8 1 0.072 0.0 1 -0.012 180.0 2 0.563 0.0 3 torsion 5 1 8 2 0.000 0.0 1 0.000 180.0 2 0.650 0.0 3 torsion 5 1 8 23 0.121 0.0 1 -0.648 180.0 2 0.199 0.0 3 torsion 5 1 8 50 0.000 0.0 1 0.000 180.0 2 0.580 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 23 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 22 1 8 2 0.000 0.0 1 0.000 180.0 2 0.500 0.0 3 torsion 22 1 8 23 0.000 0.0 1 0.000 180.0 2 0.500 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 -0.300 0.0 1 0.000 180.0 2 0.300 0.0 3 torsion 1 1 9 28 0.000 0.0 1 0.000 180.0 2 0.010 0.0 3 torsion 1 1 9 30 0.000 0.0 1 0.000 180.0 2 0.600 0.0 3 torsion 1 1 9 56 -0.300 0.0 1 1.100 180.0 2 0.100 0.0 3 torsion 1 1 9 58 -0.300 0.0 1 0.000 180.0 2 0.300 0.0 3 torsion 2 1 9 58 0.000 0.0 1 0.200 180.0 2 -0.300 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 2.300 0.0 1 -1.200 180.0 2 0.800 0.0 3 torsion 3 1 9 28 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 torsion 5 1 9 1 0.000 0.0 1 0.000 180.0 2 0.460 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 0.010 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 0.080 0.0 3 torsion 5 1 9 30 0.000 0.0 1 0.000 180.0 2 0.100 0.0 3 torsion 5 1 9 58 0.000 0.0 1 0.000 180.0 2 0.010 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 -0.440 0.0 1 -0.260 180.0 2 0.600 0.0 3 torsion 1 1 15 15 -0.200 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 1 1 15 44 -0.500 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 15 -0.300 0.0 1 0.000 180.0 2 0.100 0.0 3 torsion 2 1 15 44 0.000 0.0 1 0.000 180.0 2 0.270 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 44 -1.500 0.0 1 2.000 180.0 2 0.000 0.0 3 torsion 5 1 15 1 0.000 0.0 1 0.000 180.0 2 0.660 0.0 3 torsion 5 1 15 15 0.300 0.0 1 0.000 180.0 2 0.600 0.0 3 torsion 5 1 15 44 0.000 0.0 1 0.000 180.0 2 0.400 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 0.200 0.0 1 0.000 180.0 2 0.100 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 -0.800 0.0 1 0.000 180.0 2 1.200 0.0 3 torsion 1 1 17 5 -0.800 0.0 1 -0.700 180.0 2 0.100 0.0 3 torsion 1 1 17 7 -1.100 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 0.600 0.0 3 torsion 5 1 17 5 0.000 0.0 1 0.000 180.0 2 0.700 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 -0.880 0.0 1 0.000 180.0 2 0.200 0.0 3 torsion 1 1 18 7 -0.500 0.0 1 0.000 180.0 2 0.100 0.0 3 torsion 5 1 18 1 0.000 0.0 1 0.000 180.0 2 0.315 0.0 3 torsion 5 1 18 2 0.000 0.0 1 0.000 180.0 2 0.800 0.0 3 torsion 5 1 18 5 0.000 0.0 1 0.000 180.0 2 0.820 0.0 3 torsion 5 1 18 7 0.000 0.0 1 0.000 180.0 2 0.320 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 0.000 180.0 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 0.295 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 0.320 0.0 3 torsion 5 1 19 1 0.000 0.0 1 0.000 180.0 2 0.195 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 0.177 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 5 1 19 22 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 torsion 5 1 19 56 0.000 0.0 1 0.000 180.0 2 0.330 0.0 3 torsion 19 1 19 1 0.000 0.0 1 0.000 180.0 2 0.100 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 0.300 0.0 3 torsion 1 1 22 5 0.000 0.0 1 0.000 180.0 2 0.170 0.0 3 torsion 1 1 22 22 0.000 0.0 1 0.000 180.0 2 0.250 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 0.700 0.0 3 torsion 5 1 22 22 0.000 0.0 1 0.000 180.0 2 0.350 0.0 3 torsion 5 1 22 49 0.000 0.0 1 0.000 180.0 2 0.530 0.0 3 torsion 6 1 22 5 0.000 0.0 1 0.000 180.0 2 0.270 0.0 3 torsion 6 1 22 22 0.000 0.0 1 0.000 180.0 2 0.370 0.0 3 torsion 8 1 22 5 0.000 0.0 1 0.000 180.0 2 0.500 0.0 3 torsion 8 1 22 22 0.300 0.0 1 0.000 180.0 2 0.500 0.0 3 torsion 22 1 22 1 0.185 0.0 1 0.170 180.0 2 0.520 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 -0.060 0.0 1 0.000 180.0 2 0.220 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 -1.430 0.0 1 0.000 180.0 2 0.589 0.0 3 torsion 1 1 25 2 -0.120 0.0 1 -0.250 180.0 2 0.300 0.0 3 torsion 1 1 25 5 -0.447 0.0 1 -2.612 180.0 2 0.560 0.0 3 torsion 5 1 25 1 0.000 0.0 1 0.000 180.0 2 0.410 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 0.290 0.0 3 torsion 1 1 26 6 0.000 0.0 1 2.916 180.0 2 0.000 0.0 3 torsion 5 1 26 6 0.000 0.0 1 0.000 180.0 2 0.325 0.0 3 torsion 1 1 29 1 0.400 0.0 1 0.150 180.0 2 0.500 0.0 3 torsion 1 1 29 5 0.000 0.0 1 0.200 180.0 2 0.300 0.0 3 torsion 5 1 29 1 0.000 0.0 1 0.000 180.0 2 0.280 0.0 3 torsion 5 1 29 5 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 torsion 1 1 31 1 -0.200 0.0 1 0.085 180.0 2 0.112 0.0 3 torsion 1 1 31 5 0.000 0.0 1 0.000 180.0 2 0.172 0.0 3 torsion 1 1 31 31 -0.200 0.0 1 0.000 180.0 2 0.112 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 2 0.000 0.0 1 0.000 180.0 2 0.132 0.0 3 torsion 5 1 31 5 0.000 0.0 1 0.000 180.0 2 0.132 0.0 3 torsion 5 1 31 31 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 2 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 1 1 37 37 -0.440 0.0 1 0.240 180.0 2 0.060 0.0 3 torsion 1 1 37 43 -0.440 0.0 1 0.240 180.0 2 0.060 0.0 3 torsion 2 1 37 2 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 2 1 37 43 0.000 0.0 1 0.000 180.0 2 0.700 0.0 3 torsion 5 1 37 2 0.000 0.0 1 0.000 180.0 2 -0.980 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 43 0.000 0.0 1 0.000 180.0 2 0.700 0.0 3 torsion 37 1 37 2 0.000 0.0 1 0.000 180.0 2 0.000 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 -0.983 0.0 1 -0.240 180.0 2 0.380 0.0 3 torsion 1 1 39 48 -1.732 0.0 1 0.369 180.0 2 0.159 0.0 3 torsion 2 1 39 1 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 3 1 39 48 -1.909 0.0 1 -7.045 180.0 2 -0.043 0.0 3 torsion 5 1 39 1 0.000 0.0 1 0.000 180.0 2 0.261 0.0 3 torsion 5 1 39 2 0.000 0.0 1 0.000 180.0 2 -0.240 0.0 3 torsion 5 1 39 48 0.000 0.0 1 0.000 180.0 2 0.212 0.0 3 torsion 5 1 39 69 0.000 0.0 1 0.000 180.0 2 -0.320 0.0 3 torsion 8 1 39 1 0.000 0.0 1 0.000 180.0 2 0.350 0.0 3 torsion 5 1 40 2 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 1 1 41 2 0.000 0.0 1 0.000 180.0 2 0.450 0.0 3 torsion 1 1 41 108 0.000 0.0 1 0.000 180.0 2 0.200 0.0 3 torsion 5 1 41 2 0.000 0.0 1 0.000 180.0 2 0.450 0.0 3 torsion 5 1 41 108 -0.688 0.0 1 1.430 180.0 2 0.517 0.0 3 torsion 1 1 43 7 0.000 0.0 1 0.000 180.0 2 -1.750 0.0 3 torsion 1 1 43 37 -0.440 0.0 1 0.240 180.0 2 0.060 0.0 3 torsion 1 1 43 69 -0.500 0.0 1 0.000 180.0 2 -1.800 0.0 3 torsion 1 1 43 109 -0.440 0.0 1 0.000 180.0 2 -0.400 0.0 3 torsion 2 1 43 7 0.000 0.0 1 0.000 180.0 2 -1.750 0.0 3 torsion 2 1 43 37 0.000 0.0 1 0.000 180.0 2 0.700 0.0 3 torsion 2 1 43 69 0.000 0.0 1 0.000 180.0 2 -0.800 0.0 3 torsion 2 1 43 109 -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 -0.730 0.0 3 torsion 5 1 43 37 0.000 0.0 1 0.000 180.0 2 -0.316 0.0 3 torsion 5 1 43 69 0.000 0.0 1 0.000 180.0 2 -0.200 0.0 3 torsion 5 1 43 109 0.000 0.0 1 0.000 180.0 2 -0.500 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 0.610 180.0 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 46 1 46 7 0.000 0.0 1 0.000 180.0 2 1.700 0.0 3 torsion 1 1 50 50 -0.800 0.0 1 -0.100 180.0 2 -0.550 0.0 3 torsion 5 1 50 50 0.000 0.0 1 0.000 180.0 2 -0.090 0.0 3 torsion 6 1 50 50 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 50 1 50 50 0.300 0.0 1 -0.650 180.0 2 0.500 0.0 3 torsion 1 1 56 5 0.000 0.0 1 0.000 180.0 2 0.280 0.0 3 torsion 1 1 56 9 0.000 0.0 1 -0.700 180.0 2 0.000 0.0 3 torsion 1 1 56 56 0.185 0.0 1 0.170 180.0 2 0.495 0.0 3 torsion 5 1 56 1 0.000 0.0 1 0.000 180.0 2 0.280 0.0 3 torsion 5 1 56 5 0.000 0.0 1 0.000 180.0 2 0.238 0.0 3 torsion 5 1 56 6 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 torsion 5 1 56 15 0.000 0.0 1 0.000 180.0 2 0.540 0.0 3 torsion 5 1 56 22 0.000 0.0 1 0.000 180.0 2 0.280 0.0 3 torsion 5 1 56 56 0.000 0.0 1 0.000 180.0 2 0.280 0.0 3 torsion 5 1 56 75 0.000 0.0 1 0.006 180.0 2 0.300 0.0 3 torsion 1 1 57 57 0.185 0.0 1 0.170 180.0 2 0.495 0.0 3 torsion 5 1 57 56 0.000 0.0 1 0.000 180.0 2 0.540 0.0 3 torsion 5 1 57 57 0.000 0.0 1 0.000 180.0 2 -0.090 0.0 3 torsion 1 1 70 71 -0.427 0.0 1 0.605 180.0 2 -0.694 0.0 3 torsion 5 1 70 71 0.000 0.0 1 0.000 180.0 2 -0.465 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 0.116 0.0 1 0.495 180.0 2 -0.084 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 -0.064 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 1.000 0.0 1 5.100 180.0 2 0.000 0.0 3 torsion 5 1 72 2 0.000 0.0 1 0.000 180.0 2 -0.870 0.0 3 torsion 1 1 75 3 -2.280 0.0 1 1.000 180.0 2 0.000 0.0 3 torsion 2 1 75 3 0.724 0.0 1 -0.603 180.0 2 0.258 0.0 3 torsion 4 1 75 3 -2.100 0.0 1 -0.100 180.0 2 1.800 0.0 3 torsion 5 1 75 3 0.010 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 1 1 109 43 -0.440 0.0 1 0.000 180.0 2 -0.400 0.0 3 torsion 2 1 109 43 -0.440 0.0 1 0.000 180.0 2 -0.200 0.0 3 torsion 5 1 109 43 0.980 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 1 1 110 1 0.000 0.0 1 0.000 180.0 2 0.100 0.0 3 torsion 1 1 110 2 -1.282 0.0 1 0.008 180.0 2 -0.936 0.0 3 torsion 5 1 110 1 0.000 0.0 1 0.000 180.0 2 0.250 0.0 3 torsion 5 1 110 2 0.000 0.0 1 0.000 180.0 2 -0.438 0.0 3 torsion 5 1 110 23 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 1 1 111 2 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 5 1 111 1 0.000 0.0 1 0.000 180.0 2 0.600 0.0 3 torsion 5 1 111 2 0.000 0.0 1 0.500 180.0 2 0.000 0.0 3 torsion 5 1 145 146 -1.200 0.0 1 0.100 180.0 2 0.600 0.0 3 torsion 1 1 146 23 0.073 0.0 1 -0.422 180.0 2 0.000 0.0 3 torsion 1 1 146 145 2.800 0.0 1 -0.800 180.0 2 1.400 0.0 3 torsion 5 1 146 1 0.072 0.0 1 -0.012 180.0 2 1.000 0.0 3 torsion 5 1 146 23 0.121 0.0 1 -0.648 180.0 2 0.400 0.0 3 torsion 5 1 146 145 2.800 0.0 1 -0.500 180.0 2 0.600 0.0 3 torsion 1 1 150 23 -7.000 0.0 1 1.822 180.0 2 3.127 0.0 3 torsion 1 1 150 150 2.000 0.0 1 -1.786 180.0 2 2.378 0.0 3 torsion 2 1 150 150 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 5 1 150 1 -3.600 0.0 1 1.000 180.0 2 1.000 0.0 3 torsion 5 1 150 23 -2.000 0.0 1 -4.000 180.0 2 1.400 0.0 3 torsion 5 1 150 150 0.000 0.0 1 0.000 180.0 2 0.800 0.0 3 torsion 8 1 150 150 0.000 0.0 1 0.000 180.0 2 0.350 0.0 3 torsion 2 1 151 2 0.000 0.0 1 -1.246 180.0 2 0.100 0.0 3 torsion 2 1 151 3 2.316 0.0 1 -1.246 180.0 2 2.102 0.0 3 torsion 1 1 153 1 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 1 1 153 5 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 1 1 153 7 0.000 0.0 1 0.000 180.0 2 0.270 0.0 3 torsion 1 1 153 159 0.000 0.0 1 0.000 180.0 2 0.270 0.0 3 torsion 5 1 153 1 0.000 0.0 1 0.000 180.0 2 0.100 0.0 3 torsion 5 1 153 6 0.000 0.0 1 0.000 180.0 2 0.100 0.0 3 torsion 5 1 153 7 0.000 0.0 1 0.000 180.0 2 0.500 0.0 3 torsion 5 1 153 159 0.000 0.0 1 0.000 180.0 2 0.100 0.0 3 torsion 1 1 154 155 0.981 0.0 1 -1.181 180.0 2 1.598 0.0 3 torsion 5 1 154 155 0.000 0.0 1 0.000 180.0 2 0.378 0.0 3 torsion 1 1 155 154 5.117 0.0 1 -3.407 180.0 2 1.561 0.0 3 torsion 5 1 155 154 0.000 0.0 1 0.000 180.0 2 -0.183 0.0 3 torsion 1 1 159 153 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 5 1 159 153 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 torsion 1 2 2 1 -0.300 0.0 1 9.500 180.0 2 0.000 0.0 3 torsion 1 2 2 2 -0.610 0.0 1 7.000 180.0 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 10.000 180.0 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 8 0.000 0.0 1 9.000 180.0 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 18 0.000 0.0 1 8.100 180.0 2 0.300 0.0 3 torsion 1 2 2 19 0.000 0.0 1 6.450 180.0 2 0.000 0.0 3 torsion 1 2 2 22 0.000 0.0 1 15.000 180.0 2 0.000 0.0 3 torsion 1 2 2 36 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 torsion 1 2 2 37 0.000 0.0 1 7.500 180.0 2 0.000 0.0 3 torsion 1 2 2 39 0.000 0.0 1 15.000 180.0 2 0.000 0.0 3 torsion 1 2 2 40 0.000 0.0 1 15.000 180.0 2 0.000 0.0 3 torsion 1 2 2 41 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 torsion 1 2 2 42 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 torsion 1 2 2 111 0.000 0.0 1 7.500 180.0 2 1.000 0.0 3 torsion 2 2 2 2 -0.670 0.0 1 10.000 180.0 2 0.000 0.0 3 torsion 2 2 2 3 0.000 0.0 1 10.000 180.0 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 0.250 0.0 1 9.000 180.0 2 -0.550 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 9.000 180.0 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 14.500 180.0 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 18 0.000 0.0 1 8.100 180.0 2 0.300 0.0 3 torsion 2 2 2 19 0.000 0.0 1 6.450 180.0 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 26 0.000 0.0 1 11.600 180.0 2 0.000 0.0 3 torsion 2 2 2 31 0.000 0.0 1 6.450 180.0 2 0.000 0.0 3 torsion 2 2 2 36 0.250 0.0 1 9.000 180.0 2 -0.550 0.0 3 torsion 2 2 2 37 1.000 0.0 1 10.000 180.0 2 0.000 0.0 3 torsion 2 2 2 39 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 14.000 180.0 2 0.000 0.0 3 torsion 2 2 2 41 -0.450 0.0 1 10.000 180.0 2 0.000 0.0 3 torsion 2 2 2 42 0.000 0.0 1 10.000 180.0 2 4.200 0.0 3 torsion 2 2 2 43 0.000 0.0 1 12.200 180.0 2 0.000 0.0 3 torsion 2 2 2 46 0.000 0.0 1 8.000 180.0 2 0.000 0.0 3 torsion 2 2 2 57 -0.670 0.0 1 7.000 180.0 2 0.000 0.0 3 torsion 2 2 2 108 0.853 0.0 1 -2.618 180.0 2 0.986 0.0 3 torsion 2 2 2 111 1.000 0.0 1 15.000 180.0 2 1.500 0.0 3 torsion 2 2 2 143 0.000 0.0 1 12.000 180.0 2 0.000 0.0 3 torsion 2 2 2 144 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 torsion 2 2 2 151 0.000 0.0 1 11.945 180.0 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 10.400 180.0 2 0.000 0.0 3 torsion 3 2 2 8 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 3 2 2 22 0.000 0.0 1 15.000 180.0 2 0.000 0.0 3 torsion 3 2 2 41 -0.450 0.0 1 10.000 180.0 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 11.500 180.0 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 9.000 180.0 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 14.500 180.0 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 18 0.000 0.0 1 8.380 180.0 2 0.300 0.0 3 torsion 5 2 2 19 0.000 0.0 1 6.450 180.0 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 26 0.000 0.0 1 11.600 180.0 2 0.000 0.0 3 torsion 5 2 2 31 0.000 0.0 1 6.450 180.0 2 0.000 0.0 3 torsion 5 2 2 37 0.755 0.0 1 10.000 180.0 2 0.000 0.0 3 torsion 5 2 2 39 0.000 0.0 1 15.000 180.0 2 0.000 0.0 3 torsion 5 2 2 40 -3.150 0.0 1 3.000 180.0 2 0.000 0.0 3 torsion 5 2 2 41 -0.250 0.0 1 10.000 180.0 2 0.000 0.0 3 torsion 5 2 2 42 -4.242 0.0 1 7.400 180.0 2 0.000 0.0 3 torsion 5 2 2 43 0.000 0.0 1 14.000 180.0 2 -1.060 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 57 0.250 0.0 1 9.000 180.0 2 -0.550 0.0 3 torsion 5 2 2 111 0.000 0.0 1 12.620 180.0 2 -1.100 0.0 3 torsion 5 2 2 143 0.000 0.0 1 12.800 180.0 2 -1.060 0.0 3 torsion 5 2 2 144 0.000 0.0 1 14.000 180.0 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 8 2 2 8 0.000 0.0 1 9.000 180.0 2 0.000 0.0 3 torsion 11 2 2 11 -2.300 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 6.450 180.0 2 0.000 0.0 3 torsion 22 2 2 40 0.000 0.0 1 15.000 180.0 2 0.000 0.0 3 torsion 31 2 2 31 0.000 0.0 1 6.450 180.0 2 0.000 0.0 3 torsion 36 2 2 36 0.000 0.0 1 11.500 180.0 2 0.000 0.0 3 torsion 37 2 2 37 2.500 0.0 1 7.000 180.0 2 0.000 0.0 3 torsion 37 2 2 40 0.900 0.0 1 15.000 180.0 2 0.000 0.0 3 torsion 37 2 2 151 0.239 0.0 1 11.945 180.0 2 0.142 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 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 torsion 42 2 2 42 0.000 0.0 1 10.000 180.0 2 4.500 0.0 3 torsion 46 2 2 46 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 torsion 1 2 3 1 0.980 0.0 1 10.379 180.0 2 0.000 0.0 3 torsion 1 2 3 2 0.000 0.0 1 9.820 180.0 2 0.000 0.0 3 torsion 1 2 3 5 3.250 0.0 1 12.000 180.0 2 0.000 0.0 3 torsion 1 2 3 7 2.020 0.0 1 12.000 180.0 2 0.000 0.0 3 torsion 1 2 3 151 3.804 0.0 1 9.139 180.0 2 -1.199 0.0 3 torsion 2 2 3 1 -3.250 0.0 1 8.000 180.0 2 0.000 0.0 3 torsion 2 2 3 2 0.000 0.0 1 9.820 180.0 2 0.000 0.0 3 torsion 2 2 3 3 -1.380 0.0 1 12.000 180.0 2 0.000 0.0 3 torsion 2 2 3 5 -0.300 0.0 1 8.000 180.0 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 0.000 0.0 1 8.000 180.0 2 0.000 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 75 0.000 0.0 1 16.250 180.0 2 0.000 0.0 3 torsion 2 2 3 76 1.550 0.0 1 12.000 180.0 2 0.000 0.0 3 torsion 2 2 3 149 0.000 0.0 1 16.250 180.0 2 0.000 0.0 3 torsion 2 2 3 151 0.000 0.0 1 9.139 180.0 2 0.000 0.0 3 torsion 5 2 3 1 0.000 0.0 1 8.000 180.0 2 0.000 0.0 3 torsion 5 2 3 2 0.400 0.0 1 9.820 180.0 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 2.750 0.0 1 10.000 180.0 2 0.000 0.0 3 torsion 5 2 3 7 2.100 0.0 1 10.000 180.0 2 0.000 0.0 3 torsion 5 2 3 149 0.000 0.0 1 11.600 180.0 2 0.000 0.0 3 torsion 5 2 3 151 0.000 0.0 1 9.139 180.0 2 0.000 0.0 3 torsion 40 2 3 2 0.000 0.0 1 11.000 180.0 2 0.000 0.0 3 torsion 40 2 3 7 0.800 0.0 1 11.000 180.0 2 0.800 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 2 2 6 1 1.500 0.0 1 3.300 180.0 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 21 0.000 0.0 1 2.300 180.0 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 73 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 25 -0.100 0.0 1 2.000 180.0 2 0.000 0.0 3 torsion 5 2 6 73 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 2 2 8 1 -1.450 0.0 1 3.100 180.0 2 0.000 0.0 3 torsion 2 2 8 23 0.000 0.0 1 2.500 180.0 2 0.000 0.0 3 torsion 5 2 8 1 1.670 0.0 1 1.600 180.0 2 0.000 0.0 3 torsion 5 2 8 23 0.000 0.0 1 3.300 180.0 2 0.000 0.0 3 torsion 8 2 8 1 -2.500 0.0 1 3.700 180.0 2 0.000 0.0 3 torsion 22 2 8 1 0.000 0.0 1 2.000 180.0 2 0.000 0.0 3 torsion 22 2 8 23 0.000 0.0 1 2.000 180.0 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 2 2 18 1 0.000 0.0 1 0.000 180.0 2 3.000 0.0 3 torsion 2 2 18 2 0.000 0.0 1 0.000 180.0 2 3.000 0.0 3 torsion 2 2 18 7 0.000 0.0 1 0.000 180.0 2 3.000 0.0 3 torsion 5 2 18 1 0.000 0.0 1 0.000 180.0 2 0.765 0.0 3 torsion 5 2 18 2 0.000 0.0 1 0.000 180.0 2 0.765 0.0 3 torsion 5 2 18 7 0.000 0.0 1 0.000 180.0 2 0.820 0.0 3 torsion 1 2 19 1 0.000 0.0 1 0.000 180.0 2 0.350 0.0 3 torsion 1 2 19 2 -0.440 0.0 1 -0.240 180.0 2 0.060 0.0 3 torsion 2 2 19 1 -0.300 0.0 1 0.300 180.0 2 0.000 0.0 3 torsion 2 2 19 2 0.000 0.0 1 0.000 180.0 2 0.232 0.0 3 torsion 2 2 19 5 0.300 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 2 2 19 6 0.000 0.0 1 0.000 180.0 2 0.200 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 0.000 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 8 2 22 2 0.000 0.0 1 0.000 180.0 2 0.500 0.0 3 torsion 8 2 22 22 0.000 0.0 1 0.000 180.0 2 0.100 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 0.200 180.0 2 0.000 0.0 3 torsion 2 2 26 6 0.000 0.0 1 1.670 180.0 2 0.000 0.0 3 torsion 2 2 31 1 0.000 0.0 1 0.000 180.0 2 0.132 0.0 3 torsion 2 2 31 2 0.000 0.0 1 0.000 180.0 2 0.132 0.0 3 torsion 2 2 31 5 0.000 0.0 1 0.000 180.0 2 -0.245 0.0 3 torsion 2 2 31 31 0.000 0.0 1 0.000 180.0 2 0.132 0.0 3 torsion 5 2 31 1 0.000 0.0 1 0.000 180.0 2 0.175 0.0 3 torsion 5 2 31 2 0.000 0.0 1 0.000 180.0 2 0.175 0.0 3 torsion 5 2 31 5 0.000 0.0 1 0.000 180.0 2 0.175 0.0 3 torsion 1 2 37 1 0.880 0.0 1 10.000 180.0 2 0.000 0.0 3 torsion 1 2 37 2 0.000 0.0 1 6.000 180.0 2 0.000 0.0 3 torsion 1 2 37 23 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 torsion 1 2 37 41 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 torsion 2 2 37 1 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 torsion 2 2 37 2 1.000 0.0 1 15.000 180.0 2 0.000 0.0 3 torsion 2 2 37 23 0.779 0.0 1 6.000 180.0 2 0.000 0.0 3 torsion 2 2 37 37 0.000 0.0 1 20.000 180.0 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 2 2 37 41 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 12.200 180.0 2 0.000 0.0 3 torsion 5 2 37 2 -6.650 0.0 1 20.000 180.0 2 0.000 0.0 3 torsion 5 2 37 23 0.000 0.0 1 15.000 180.0 2 0.000 0.0 3 torsion 5 2 37 37 0.000 0.0 1 14.000 180.0 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 5 2 37 41 0.000 0.0 1 16.000 180.0 2 0.000 0.0 3 torsion 5 2 37 42 0.000 0.0 1 18.000 180.0 2 0.000 0.0 3 torsion 37 2 37 1 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 13.000 180.0 2 0.000 0.0 3 torsion 37 2 37 23 0.000 0.0 1 6.000 180.0 2 0.000 0.0 3 torsion 37 2 37 37 0.000 0.0 1 6.000 180.0 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 5 2 38 22 0.000 0.0 1 15.000 180.0 2 0.000 0.0 3 torsion 1 2 39 2 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 torsion 2 2 39 2 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 torsion 5 2 39 1 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 torsion 5 2 39 2 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 torsion 1 2 40 2 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 torsion 1 2 40 23 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 torsion 2 2 40 1 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 torsion 2 2 40 2 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 torsion 2 2 40 23 -3.150 0.0 1 8.000 180.0 2 0.000 0.0 3 torsion 2 2 40 37 1.500 0.0 1 15.000 180.0 2 0.000 0.0 3 torsion 3 2 40 2 0.000 0.0 1 15.000 180.0 2 0.000 0.0 3 torsion 3 2 40 23 0.000 0.0 1 15.000 180.0 2 0.000 0.0 3 torsion 5 2 40 1 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 torsion 5 2 40 2 0.000 0.0 1 7.000 180.0 2 0.000 0.0 3 torsion 5 2 40 23 -0.530 0.0 1 3.000 180.0 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 -2.744 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 1 2 41 1 0.000 0.0 1 10.110 180.0 2 0.000 0.0 3 torsion 1 2 41 2 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 torsion 1 2 41 37 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 torsion 1 2 41 108 0.813 0.0 1 0.437 180.0 2 0.853 0.0 3 torsion 2 2 41 1 0.000 0.0 1 12.000 180.0 2 -2.100 0.0 3 torsion 2 2 41 2 0.200 0.0 1 6.000 180.0 2 -0.800 0.0 3 torsion 2 2 41 37 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 torsion 2 2 41 73 -0.100 0.0 1 10.800 180.0 2 0.000 0.0 3 torsion 2 2 41 108 0.134 0.0 1 19.253 180.0 2 -0.879 0.0 3 torsion 5 2 41 1 -0.800 0.0 1 11.000 180.0 2 2.100 0.0 3 torsion 5 2 41 2 0.000 0.0 1 9.000 180.0 2 0.400 0.0 3 torsion 5 2 41 37 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 torsion 5 2 41 73 0.740 0.0 1 9.000 180.0 2 0.000 0.0 3 torsion 5 2 41 108 0.000 0.0 1 2.470 180.0 2 -0.600 0.0 3 torsion 12 2 41 2 0.000 0.0 1 15.500 180.0 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 14 2 41 2 0.000 0.0 1 15.500 180.0 2 0.000 0.0 3 torsion 1 2 42 2 0.000 0.0 1 1.700 180.0 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 2 2 42 44 0.000 0.0 1 1.600 180.0 2 -0.510 0.0 3 torsion 5 2 42 2 0.000 0.0 1 2.080 180.0 2 0.000 0.0 3 torsion 5 2 42 37 0.000 0.0 1 2.000 180.0 2 0.000 0.0 3 torsion 5 2 42 44 0.000 0.0 1 2.000 180.0 2 0.100 0.0 3 torsion 2 2 43 2 0.000 0.0 1 12.000 180.0 2 0.000 0.0 3 torsion 2 2 43 69 0.000 0.0 1 13.200 180.0 2 0.000 0.0 3 torsion 5 2 43 2 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 torsion 5 2 43 69 0.000 0.0 1 7.500 180.0 2 0.000 0.0 3 torsion 2 2 46 7 0.000 0.0 1 1.300 180.0 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 57 57 -0.670 0.0 1 7.000 180.0 2 0.000 0.0 3 torsion 5 2 57 56 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 torsion 5 2 57 57 0.250 0.0 1 9.000 180.0 2 -0.550 0.0 3 torsion 5 2 72 1 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 torsion 2 2 75 3 0.000 0.0 1 2.300 180.0 2 0.000 0.0 3 torsion 1 2 108 41 4.172 0.0 1 35.385 180.0 2 0.165 0.0 3 torsion 2 2 108 41 3.138 0.0 1 19.353 180.0 2 1.542 0.0 3 torsion 5 2 108 41 5.258 0.0 1 18.551 180.0 2 0.579 0.0 3 torsion 5 2 110 1 -0.481 0.0 1 11.368 180.0 2 -1.519 0.0 3 torsion 5 2 110 23 0.000 0.0 1 9.500 180.0 2 0.000 0.0 3 torsion 2 2 111 1 0.000 0.0 1 1.000 180.0 2 0.000 0.0 3 torsion 2 2 111 2 -0.750 0.0 1 15.000 180.0 2 -0.500 0.0 3 torsion 2 2 111 23 0.820 0.0 1 6.000 180.0 2 0.000 0.0 3 torsion 5 2 111 1 0.000 0.0 1 12.200 180.0 2 0.000 0.0 3 torsion 5 2 111 2 0.000 0.0 1 15.000 180.0 2 0.000 0.0 3 torsion 5 2 111 23 0.000 0.0 1 9.000 180.0 2 0.000 0.0 3 torsion 2 2 113 113 0.000 0.0 1 1.500 180.0 2 0.000 0.0 3 torsion 2 2 114 114 0.000 0.0 1 1.500 180.0 2 0.000 0.0 3 torsion 2 2 143 2 0.000 0.0 1 12.000 180.0 2 0.000 0.0 3 torsion 2 2 143 69 0.000 0.0 1 12.000 180.0 2 0.000 0.0 3 torsion 2 2 143 144 0.000 0.0 1 15.000 180.0 2 0.000 0.0 3 torsion 5 2 143 2 0.000 0.0 1 12.500 180.0 2 0.000 0.0 3 torsion 5 2 143 69 0.000 0.0 1 12.500 180.0 2 0.000 0.0 3 torsion 2 2 144 143 0.000 0.0 1 15.000 180.0 2 0.000 0.0 3 torsion 2 2 151 1 0.000 0.0 1 5.096 180.0 2 0.000 0.0 3 torsion 2 2 151 3 0.000 0.0 1 3.857 180.0 2 -0.631 0.0 3 torsion 2 2 151 28 0.000 0.0 1 3.857 180.0 2 0.000 0.0 3 torsion 5 2 151 1 1.798 0.0 1 5.096 180.0 2 0.889 0.0 3 torsion 5 2 151 3 0.000 0.0 1 3.857 180.0 2 0.000 0.0 3 torsion 5 2 151 28 0.000 0.0 1 3.857 180.0 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 76 -1.000 0.0 1 6.500 180.0 2 0.000 0.0 3 torsion 2 3 3 2 0.900 0.0 1 8.000 180.0 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 76 -1.500 0.0 1 3.000 180.0 2 0.000 0.0 3 torsion 5 3 3 5 -0.700 0.0 1 9.800 180.0 2 0.000 0.0 3 torsion 5 3 3 36 0.000 0.0 1 7.500 180.0 2 0.000 0.0 3 torsion 5 3 3 76 -0.530 0.0 1 7.500 180.0 2 0.000 0.0 3 torsion 36 3 3 36 0.000 0.0 1 7.500 180.0 2 0.000 0.0 3 torsion 36 3 3 76 -0.530 0.0 1 7.500 180.0 2 0.000 0.0 3 torsion 76 3 3 76 0.000 0.0 1 7.500 180.0 2 0.000 0.0 3 torsion 1 3 6 1 1.050 0.0 1 7.500 180.0 2 -0.200 0.0 3 torsion 1 3 6 3 -2.500 0.0 1 1.390 180.0 2 0.000 0.0 3 torsion 1 3 6 24 0.000 0.0 1 5.390 180.0 2 1.230 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 -0.300 0.0 1 7.500 180.0 2 0.000 0.0 3 torsion 5 3 6 24 -0.300 0.0 1 5.390 180.0 2 0.000 0.0 3 torsion 7 3 6 1 -2.660 0.0 1 7.500 180.0 2 0.200 0.0 3 torsion 7 3 6 3 -1.660 0.0 1 8.980 180.0 2 0.000 0.0 3 torsion 7 3 6 24 -1.200 0.0 1 5.390 180.0 2 0.400 0.0 3 torsion 1 3 9 1 1.100 0.0 1 3.800 180.0 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 0.800 0.0 1 1.700 180.0 2 0.800 0.0 3 torsion 1 3 9 28 0.000 0.0 1 3.800 180.0 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 1.000 0.0 1 3.900 180.0 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 4.600 180.0 2 0.000 0.0 3 torsion 5 3 9 56 1.100 0.0 1 3.800 180.0 2 0.000 0.0 3 torsion 7 3 9 1 -0.600 0.0 1 4.200 180.0 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 3 1.200 0.0 1 1.700 180.0 2 0.800 0.0 3 torsion 7 3 9 28 1.000 0.0 1 4.100 180.0 2 0.000 0.0 3 torsion 7 3 9 56 -0.500 0.0 1 4.000 180.0 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 0.800 0.0 1 4.100 180.0 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 5 3 56 56 -0.300 0.0 1 0.550 180.0 2 -0.120 0.0 3 torsion 7 3 56 5 -0.154 0.0 1 0.044 180.0 2 -0.086 0.0 3 torsion 7 3 56 56 -0.457 0.0 1 1.106 180.0 2 -0.160 0.0 3 torsion 56 3 56 5 0.000 0.0 1 0.000 180.0 2 0.130 0.0 3 torsion 1 3 75 1 1.050 0.0 1 7.500 180.0 2 -0.200 0.0 3 torsion 1 3 75 3 -2.500 0.0 1 1.390 180.0 2 0.000 0.0 3 torsion 1 3 75 24 0.000 0.0 1 5.390 180.0 2 1.230 0.0 3 torsion 2 3 75 1 3.530 0.0 1 2.300 180.0 2 -3.530 0.0 3 torsion 5 3 75 1 -0.300 0.0 1 7.500 180.0 2 0.000 0.0 3 torsion 5 3 75 24 -0.300 0.0 1 5.390 180.0 2 0.000 0.0 3 torsion 77 3 75 24 -1.200 0.0 1 5.390 180.0 2 0.400 0.0 3 torsion 78 3 75 1 -2.660 0.0 1 7.500 180.0 2 0.200 0.0 3 torsion 82 3 75 3 -1.660 0.0 1 8.980 180.0 2 0.000 0.0 3 torsion 1 3 148 3 2.300 0.0 1 3.500 180.0 2 -0.900 0.0 3 torsion 5 3 148 3 -0.200 0.0 1 2.600 180.0 2 0.300 0.0 3 torsion 82 3 148 3 0.500 0.0 1 3.000 180.0 2 0.000 0.0 3 torsion 2 3 149 3 0.000 0.0 1 2.470 180.0 2 -0.600 0.0 3 torsion 102 3 149 3 0.500 0.0 1 3.000 180.0 2 0.000 0.0 3 torsion 2 3 151 2 -0.835 0.0 1 11.053 180.0 2 1.431 0.0 3 torsion 2 3 151 28 0.000 0.0 1 11.053 180.0 2 0.000 0.0 3 torsion 79 3 151 1 -0.600 0.0 1 11.053 180.0 2 0.000 0.0 3 torsion 79 3 151 2 -0.600 0.0 1 11.053 180.0 2 0.000 0.0 3 torsion 79 3 151 28 1.000 0.0 1 11.053 180.0 2 0.000 0.0 3 torsion 96 3 151 2 -0.600 0.0 1 11.053 180.0 2 0.000 0.0 3 torsion 96 3 151 28 1.000 0.0 1 11.053 180.0 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 4 124 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 124 4 4 124 0.040 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 1 6 6 1 2.610 0.0 1 -2.550 180.0 2 0.845 0.0 3 torsion 1 6 6 21 1.655 0.0 1 -2.005 180.0 2 0.545 0.0 3 torsion 21 6 6 21 -0.800 0.0 1 -1.945 180.0 2 -0.100 0.0 3 torsion 1 6 19 1 0.000 0.0 1 0.000 180.0 2 0.100 0.0 3 torsion 1 6 19 5 0.000 0.0 1 0.000 180.0 2 0.490 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 -0.200 180.0 2 0.100 0.0 3 torsion 19 6 19 2 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 21 6 19 1 0.000 0.0 1 0.000 180.0 2 0.150 0.0 3 torsion 21 6 19 5 0.000 0.0 1 0.000 180.0 2 0.150 0.0 3 torsion 21 6 19 6 0.000 0.0 1 -0.450 180.0 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 21 6 26 1 -1.460 0.0 1 5.096 180.0 2 -0.105 0.0 3 torsion 21 6 26 2 -1.671 0.0 1 4.175 180.0 2 0.778 0.0 3 torsion 21 6 26 6 -0.519 0.0 1 4.560 180.0 2 0.314 0.0 3 torsion 1 6 56 9 0.000 0.0 1 2.000 180.0 2 0.000 0.0 3 torsion 1 6 56 56 0.000 0.0 1 0.000 180.0 2 -0.500 0.0 3 torsion 2 6 56 5 0.000 0.0 1 1.700 180.0 2 -0.700 0.0 3 torsion 2 6 56 56 0.000 0.0 1 -2.100 180.0 2 1.000 0.0 3 torsion 56 6 56 1 0.000 0.0 1 0.000 180.0 2 0.400 0.0 3 torsion 56 6 56 5 0.000 0.0 1 0.000 180.0 2 0.730 0.0 3 torsion 58 6 56 1 1.250 0.0 1 0.440 180.0 2 0.000 0.0 3 torsion 58 6 56 5 0.000 0.0 1 0.000 180.0 2 0.001 0.0 3 torsion 56 6 58 7 -2.660 0.0 1 7.500 180.0 2 0.200 0.0 3 torsion 1 6 153 1 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 1 6 153 5 -0.820 0.0 1 0.062 180.0 2 -0.171 0.0 3 torsion 1 6 153 6 -2.322 0.0 1 -0.469 180.0 2 0.086 0.0 3 torsion 1 6 153 7 -3.213 0.0 1 0.155 180.0 2 1.609 0.0 3 torsion 21 6 153 1 0.040 0.0 1 -0.903 180.0 2 0.083 0.0 3 torsion 21 6 153 5 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 21 6 153 6 -0.401 0.0 1 -1.120 180.0 2 0.200 0.0 3 torsion 21 6 153 7 -1.828 0.0 1 -0.608 180.0 2 0.448 0.0 3 torsion 1 8 50 50 -1.650 0.0 1 3.200 180.0 2 0.000 0.0 3 torsion 23 8 50 50 0.000 0.0 1 2.500 180.0 2 0.000 0.0 3 torsion 1 8 56 1 0.958 0.0 1 -0.155 180.0 2 0.766 0.0 3 torsion 1 8 56 56 0.958 0.0 1 -0.155 180.0 2 0.766 0.0 3 torsion 23 8 56 5 0.121 0.0 1 -0.648 180.0 2 0.199 0.0 3 torsion 23 8 56 56 0.073 0.0 1 -0.422 180.0 2 0.327 0.0 3 torsion 56 8 56 1 0.958 0.0 1 -0.155 180.0 2 0.766 0.0 3 torsion 56 8 56 5 0.000 0.0 1 0.000 180.0 2 0.563 0.0 3 torsion 56 8 56 56 0.958 0.0 1 -0.155 180.0 2 0.766 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 9 30 9 0.000 0.0 1 4.500 180.0 2 0.000 0.0 3 torsion 28 9 30 9 0.000 0.0 1 4.500 180.0 2 0.000 0.0 3 torsion 1 9 56 1 0.000 0.0 1 0.900 180.0 2 -0.700 0.0 3 torsion 1 9 56 6 -0.900 0.0 1 0.000 180.0 2 1.000 0.0 3 torsion 1 9 56 56 9.800 0.0 1 9.160 180.0 2 0.200 0.0 3 torsion 3 9 56 5 0.000 0.0 1 0.000 180.0 2 0.010 0.0 3 torsion 28 9 56 5 0.000 0.0 1 0.000 180.0 2 3.900 0.0 3 torsion 28 9 56 56 0.000 0.0 1 1.000 180.0 2 -0.200 0.0 3 torsion 58 9 56 1 0.000 0.0 1 -3.000 180.0 2 0.000 0.0 3 torsion 58 9 56 6 -0.500 0.0 1 -1.000 180.0 2 1.000 0.0 3 torsion 1 9 58 56 0.000 0.0 1 5.000 180.0 2 2.300 0.0 3 torsion 1 9 58 79 -0.300 0.0 1 1.000 180.0 2 0.300 0.0 3 torsion 28 9 58 56 0.000 0.0 1 1.050 180.0 2 0.250 0.0 3 torsion 28 9 58 79 0.000 0.0 1 5.100 180.0 2 0.000 0.0 3 torsion 56 9 58 79 0.000 0.0 1 -0.850 180.0 2 0.000 0.0 3 torsion 1 15 15 1 1.850 0.0 1 -7.555 180.0 2 2.340 0.0 3 torsion 1 15 15 44 0.850 0.0 1 -6.685 180.0 2 0.750 0.0 3 torsion 44 15 15 44 0.350 0.0 1 -6.450 180.0 2 0.350 0.0 3 torsion 56 15 56 5 0.000 0.0 1 0.000 180.0 2 0.660 0.0 3 torsion 1 19 19 1 0.000 0.0 1 0.000 180.0 2 0.107 0.0 3 torsion 1 19 19 2 0.007 0.0 1 0.270 180.0 2 0.093 0.0 3 torsion 1 19 19 5 0.020 0.0 1 0.000 180.0 2 0.127 0.0 3 torsion 1 19 19 19 0.000 0.0 1 0.000 180.0 2 0.350 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 0.132 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 0.125 0.0 3 torsion 1 19 22 5 0.000 0.0 1 0.000 180.0 2 0.400 0.0 3 torsion 1 19 22 22 0.000 0.0 1 0.000 180.0 2 0.500 0.0 3 torsion 5 19 22 5 0.000 0.0 1 0.000 180.0 2 0.260 0.0 3 torsion 5 19 22 22 0.000 0.0 1 0.000 180.0 2 0.805 0.0 3 torsion 22 19 22 22 0.000 0.0 1 0.000 180.0 2 0.500 0.0 3 torsion 1 19 56 5 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 torsion 1 19 56 56 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 torsion 5 19 56 5 0.000 0.0 1 0.000 180.0 2 0.270 0.0 3 torsion 5 19 56 56 0.000 0.0 1 0.000 180.0 2 0.210 0.0 3 torsion 56 19 56 5 0.000 0.0 1 0.000 180.0 2 0.195 0.0 3 torsion 56 19 56 56 0.100 0.0 1 0.000 180.0 2 0.150 0.0 3 torsion 1 22 22 1 0.200 0.0 1 0.270 180.0 2 0.093 0.0 3 torsion 1 22 22 2 0.200 0.0 1 0.300 180.0 2 0.100 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 19 0.220 0.0 1 0.270 180.0 2 0.093 0.0 3 torsion 1 22 22 22 0.200 0.0 1 0.000 180.0 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 31 0.000 0.0 1 0.000 180.0 2 0.132 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 5 22 22 56 0.000 0.0 1 0.000 180.0 2 0.120 0.0 3 torsion 5 22 22 67 0.000 0.0 1 0.000 180.0 2 0.300 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 -0.940 0.0 1 0.600 180.0 2 0.160 0.0 3 torsion 22 22 22 31 0.000 0.0 1 0.000 180.0 2 0.132 0.0 3 torsion 22 22 22 46 0.000 0.0 1 0.000 180.0 2 0.167 0.0 3 torsion 22 22 22 56 0.200 0.0 1 0.270 180.0 2 0.093 0.0 3 torsion 56 22 22 56 0.200 0.0 1 0.270 180.0 2 0.093 0.0 3 torsion 57 22 22 57 0.200 0.0 1 0.270 180.0 2 0.093 0.0 3 torsion 5 22 31 5 0.000 0.0 1 0.000 180.0 2 0.285 0.0 3 torsion 22 22 31 5 0.000 0.0 1 0.000 180.0 2 0.285 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 22 0.000 0.0 1 0.000 180.0 2 1.210 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 22 0.000 0.0 1 0.000 180.0 2 1.210 0.0 3 torsion 5 22 56 1 0.000 0.0 1 0.000 180.0 2 0.280 0.0 3 torsion 5 22 56 5 0.000 0.0 1 0.000 180.0 2 0.690 0.0 3 torsion 5 22 56 56 0.000 0.0 1 0.000 180.0 2 0.267 0.0 3 torsion 22 22 56 1 0.185 0.0 1 0.170 180.0 2 0.495 0.0 3 torsion 22 22 56 5 0.000 0.0 1 0.000 180.0 2 0.120 0.0 3 torsion 22 22 56 56 0.300 0.0 1 0.000 180.0 2 0.450 0.0 3 torsion 22 22 57 57 0.300 0.0 1 0.000 180.0 2 0.450 0.0 3 torsion 5 22 67 7 0.000 0.0 1 2.000 180.0 2 0.000 0.0 3 torsion 5 22 67 22 0.000 0.0 1 1.300 180.0 2 0.015 0.0 3 torsion 22 22 67 7 -0.300 0.0 1 1.200 180.0 2 0.150 0.0 3 torsion 1 31 31 1 0.000 0.0 1 0.000 180.0 2 0.112 0.0 3 torsion 2 31 31 2 0.000 0.0 1 0.000 180.0 2 0.132 0.0 3 torsion 2 31 31 31 0.000 0.0 1 0.000 180.0 2 0.132 0.0 3 torsion 5 31 31 5 0.000 0.0 1 0.000 180.0 2 0.165 0.0 3 torsion 31 31 31 31 0.000 0.0 1 0.000 180.0 2 0.112 0.0 3 torsion 5 31 56 5 0.000 0.0 1 0.000 180.0 2 0.130 0.0 3 torsion 5 31 56 56 0.000 0.0 1 0.000 180.0 2 0.130 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 2 37 37 2 0.000 0.0 1 25.000 180.0 2 0.000 0.0 3 torsion 23 37 37 23 2.400 0.0 1 22.500 180.0 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 1 37 43 1 -1.900 0.0 1 10.000 180.0 2 0.000 0.0 3 torsion 1 37 43 7 0.000 0.0 1 14.000 180.0 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 41 108 2 2.864 0.0 1 11.122 180.0 2 -2.059 0.0 3 torsion 2 41 108 2 0.000 0.0 1 2.470 180.0 2 -0.600 0.0 3 torsion 73 41 108 2 2.918 0.0 1 15.272 180.0 2 -2.192 0.0 3 torsion 1 43 109 1 2.000 0.0 1 14.000 180.0 2 2.100 0.0 3 torsion 1 43 109 23 0.000 0.0 1 12.000 180.0 2 0.000 0.0 3 torsion 23 43 109 1 1.800 0.0 1 14.000 180.0 2 0.000 0.0 3 torsion 23 43 109 23 1.200 0.0 1 12.500 180.0 2 0.000 0.0 3 torsion 69 43 109 1 -1.900 0.0 1 15.000 180.0 2 0.000 0.0 3 torsion 69 43 109 23 -1.200 0.0 1 16.500 180.0 2 0.000 0.0 3 torsion 1 50 50 1 -0.300 0.0 1 4.814 180.0 2 0.000 0.0 3 torsion 1 50 50 5 0.000 0.0 1 6.104 180.0 2 0.000 0.0 3 torsion 1 50 50 50 -0.610 0.0 1 4.212 180.0 2 0.000 0.0 3 torsion 5 50 50 5 0.000 0.0 1 7.072 180.0 2 0.000 0.0 3 torsion 5 50 50 8 0.000 0.0 1 5.470 180.0 2 0.000 0.0 3 torsion 5 50 50 50 0.250 0.0 1 5.534 180.0 2 -0.550 0.0 3 torsion 8 50 50 50 0.000 0.0 1 5.470 180.0 2 0.000 0.0 3 torsion 50 50 50 50 -0.670 0.0 1 4.304 180.0 2 0.000 0.0 3 torsion 1 56 56 1 0.185 0.0 1 0.170 180.0 2 0.495 0.0 3 torsion 1 56 56 5 0.000 0.0 1 0.000 180.0 2 0.280 0.0 3 torsion 1 56 56 6 0.000 0.0 1 0.000 180.0 2 0.128 0.0 3 torsion 1 56 56 8 -0.302 0.0 1 0.696 180.0 2 0.499 0.0 3 torsion 1 56 56 22 0.185 0.0 1 0.170 180.0 2 0.495 0.0 3 torsion 1 56 56 56 0.185 0.0 1 0.170 180.0 2 0.495 0.0 3 torsion 1 56 56 58 0.000 0.0 1 0.000 180.0 2 0.180 0.0 3 torsion 3 56 56 3 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 torsion 3 56 56 5 0.000 0.0 1 0.000 180.0 2 0.180 0.0 3 torsion 3 56 56 56 0.000 0.0 1 0.000 180.0 2 0.500 0.0 3 torsion 5 56 56 5 0.000 0.0 1 0.000 180.0 2 0.238 0.0 3 torsion 5 56 56 6 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 torsion 5 56 56 8 0.000 0.0 1 0.000 180.0 2 0.374 0.0 3 torsion 5 56 56 9 0.000 0.0 1 0.000 180.0 2 0.400 0.0 3 torsion 5 56 56 15 0.000 0.0 1 0.000 180.0 2 0.540 0.0 3 torsion 5 56 56 19 0.000 0.0 1 0.000 180.0 2 0.600 0.0 3 torsion 5 56 56 22 0.000 0.0 1 0.000 180.0 2 0.167 0.0 3 torsion 5 56 56 31 0.000 0.0 1 0.000 180.0 2 0.110 0.0 3 torsion 5 56 56 56 0.000 0.0 1 0.000 180.0 2 0.280 0.0 3 torsion 5 56 56 57 0.000 0.0 1 0.000 180.0 2 0.420 0.0 3 torsion 5 56 56 58 0.000 0.0 1 0.000 180.0 2 0.180 0.0 3 torsion 6 56 56 58 0.200 0.0 1 -0.200 180.0 2 -1.000 0.0 3 torsion 8 56 56 56 -0.302 0.0 1 0.696 180.0 2 0.499 0.0 3 torsion 19 56 56 56 0.000 0.0 1 0.050 180.0 2 0.650 0.0 3 torsion 22 56 56 22 0.200 0.0 1 0.270 180.0 2 0.093 0.0 3 torsion 31 56 56 56 0.000 0.0 1 0.070 180.0 2 0.110 0.0 3 torsion 56 56 56 56 0.185 0.0 1 0.170 180.0 2 0.495 0.0 3 torsion 56 56 56 57 0.200 0.0 1 -0.200 180.0 2 1.300 0.0 3 torsion 57 56 56 57 0.000 0.0 1 0.000 180.0 2 2.370 0.0 3 torsion 5 56 57 1 0.800 0.0 1 0.000 180.0 2 0.540 0.0 3 torsion 5 56 57 2 0.000 0.0 1 0.000 180.0 2 -0.090 0.0 3 torsion 5 56 57 5 0.000 0.0 1 0.000 180.0 2 0.580 0.0 3 torsion 5 56 57 56 0.000 0.0 1 0.000 180.0 2 0.450 0.0 3 torsion 5 56 57 57 0.000 0.0 1 0.000 180.0 2 -0.090 0.0 3 torsion 56 56 57 1 0.060 0.0 1 0.030 180.0 2 1.250 0.0 3 torsion 56 56 57 2 -0.800 0.0 1 -0.100 180.0 2 -0.550 0.0 3 torsion 56 56 57 5 0.000 0.0 1 0.000 180.0 2 0.010 0.0 3 torsion 56 56 57 56 0.600 0.0 1 -0.030 180.0 2 1.250 0.0 3 torsion 56 56 57 57 -0.700 0.0 1 -0.200 180.0 2 -0.550 0.0 3 torsion 57 56 57 5 0.000 0.0 1 0.000 180.0 2 0.800 0.0 3 torsion 57 56 57 57 0.000 0.0 1 -0.400 180.0 2 0.500 0.0 3 torsion 5 56 58 6 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 5 56 58 7 -0.154 0.0 1 0.044 180.0 2 0.100 0.0 3 torsion 5 56 58 9 0.000 0.0 1 0.000 180.0 2 1.250 0.0 3 torsion 5 56 58 56 0.000 0.0 1 0.000 180.0 2 0.130 0.0 3 torsion 5 56 58 75 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 5 56 58 79 -0.210 0.0 1 3.750 180.0 2 0.300 0.0 3 torsion 56 56 58 7 -0.457 0.0 1 1.106 180.0 2 0.160 0.0 3 torsion 56 56 58 79 0.000 0.0 1 1.000 180.0 2 0.000 0.0 3 torsion 1 56 75 58 1.250 0.0 1 0.440 180.0 2 0.000 0.0 3 torsion 5 56 75 58 0.000 0.0 1 0.000 180.0 2 0.001 0.0 3 torsion 1 57 57 1 -0.300 0.0 1 8.000 180.0 2 0.000 0.0 3 torsion 1 57 57 5 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 torsion 1 57 57 56 -0.300 0.0 1 10.000 180.0 2 0.000 0.0 3 torsion 1 57 57 57 0.185 0.0 1 0.170 180.0 2 0.495 0.0 3 torsion 2 57 57 2 -0.670 0.0 1 7.000 180.0 2 0.000 0.0 3 torsion 2 57 57 5 0.250 0.0 1 9.000 180.0 2 -0.550 0.0 3 torsion 2 57 57 56 -0.610 0.0 1 7.000 180.0 2 0.000 0.0 3 torsion 2 57 57 57 -0.670 0.0 1 7.000 180.0 2 0.000 0.0 3 torsion 5 57 57 5 0.000 0.0 1 11.500 180.0 2 0.000 0.0 3 torsion 5 57 57 56 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 torsion 5 57 57 57 0.250 0.0 1 9.000 180.0 2 -0.550 0.0 3 torsion 22 57 57 22 0.200 0.0 1 0.270 180.0 2 0.093 0.0 3 torsion 56 57 57 56 -0.300 0.0 1 8.000 180.0 2 0.000 0.0 3 torsion 57 57 57 57 0.185 0.0 1 0.170 180.0 2 0.495 0.0 3 torsion 78 58 75 56 -2.660 0.0 1 7.500 180.0 2 0.200 0.0 3 torsion 1 70 71 1 2.125 0.0 1 8.393 180.0 2 -0.008 0.0 3 torsion 1 70 71 5 0.000 0.0 1 13.393 180.0 2 0.000 0.0 3 torsion 23 107 107 23 2.800 0.0 1 32.000 180.0 2 0.000 0.0 3 torsion 5 113 113 5 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 torsion 5 113 113 113 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 torsion 1 114 114 1 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 torsion 1 114 114 114 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 torsion 2 143 144 2 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 torsion 69 143 144 2 0.000 0.0 1 15.000 180.0 2 0.000 0.0 3 torsion 1 145 146 1 1.178 0.0 1 -4.212 180.0 2 1.537 0.0 3 torsion 1 145 146 23 0.060 0.0 1 -3.761 180.0 2 0.792 0.0 3 torsion 21 145 146 1 0.006 0.0 1 -3.909 180.0 2 -0.009 0.0 3 torsion 21 145 146 23 -6.800 0.0 1 -5.900 180.0 2 0.450 0.0 3 torsion 1 150 150 1 -0.300 0.0 1 -2.100 180.0 2 1.500 0.0 3 torsion 1 150 150 23 -0.500 0.0 1 -2.000 180.0 2 0.500 0.0 3 torsion 23 150 150 23 0.300 0.0 1 -3.500 180.0 2 0.350 0.0 3 torsion 23 150 150 150 0.025 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 1 153 159 1 1.227 0.0 1 0.432 180.0 2 1.005 0.0 3 torsion 1 153 159 21 2.011 0.0 1 -0.205 180.0 2 0.240 0.0 3 torsion 5 153 159 1 1.135 0.0 1 0.685 180.0 2 0.806 0.0 3 torsion 5 153 159 21 1.500 0.0 1 0.200 180.0 2 0.000 0.0 3 torsion 7 153 159 1 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 7 153 159 21 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion 159 153 159 1 0.207 0.0 1 -0.300 180.0 2 0.974 0.0 3 torsion 159 153 159 21 0.828 0.0 1 0.112 180.0 2 0.280 0.0 3 torsion 1 154 155 1 1.889 0.0 1 -0.257 180.0 2 0.583 0.0 3 torsion 1 154 155 23 -0.220 0.0 1 0.746 180.0 2 0.266 0.0 3 torsion 5 154 155 1 0.000 0.0 1 0.000 180.0 2 0.360 0.0 3 torsion 5 154 155 23 0.000 0.0 1 0.000 180.0 2 0.360 0.0 3 torsion 7 154 155 1 -4.890 0.0 1 3.690 180.0 2 0.734 0.0 3 torsion 7 154 155 23 -2.587 0.0 1 3.618 180.0 2 0.115 0.0 3 ##################################### ## ## ## Torsional Parameters (5-Ring) ## ## ## ##################################### torsion5 1 1 1 1 0.185 0.0 1 0.170 180.0 2 1.160 0.0 3 torsion5 1 1 1 2 0.225 0.0 1 0.410 180.0 2 1.150 0.0 3 torsion5 1 1 1 3 0.000 0.0 1 0.400 180.0 2 1.620 0.0 3 torsion5 1 1 1 6 0.300 0.0 1 0.000 180.0 2 1.800 0.0 3 torsion5 1 1 1 8 -0.302 0.0 1 0.696 180.0 2 1.360 0.0 3 torsion5 1 1 1 9 0.450 0.0 1 0.000 180.0 2 0.500 0.0 3 torsion5 1 1 1 15 0.000 0.0 1 0.200 180.0 2 2.150 0.0 3 torsion5 1 1 1 18 -1.500 0.0 1 0.320 180.0 2 0.100 0.0 3 torsion5 1 1 1 19 0.000 0.0 1 0.000 180.0 2 0.850 0.0 3 torsion5 1 1 1 22 0.450 0.0 1 -0.750 180.0 2 0.350 0.0 3 torsion5 1 1 1 29 0.400 0.0 1 1.200 180.0 2 0.500 0.0 3 torsion5 1 1 1 31 0.000 0.0 1 0.000 180.0 2 0.520 0.0 3 torsion5 1 1 1 37 0.200 0.0 1 0.600 180.0 2 0.100 0.0 3 torsion5 1 1 1 56 0.185 0.0 1 0.170 180.0 2 1.160 0.0 3 torsion5 1 1 1 57 0.185 0.0 1 0.170 180.0 2 1.160 0.0 3 torsion5 2 1 1 2 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion5 2 1 1 19 0.000 0.0 1 0.000 180.0 2 0.167 0.0 3 torsion5 3 1 1 3 0.000 0.0 1 0.000 180.0 2 0.180 0.0 3 torsion5 3 1 1 6 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion5 6 1 1 6 1.000 0.0 1 -2.000 180.0 2 3.800 0.0 3 torsion5 15 1 1 15 1.250 0.0 1 -0.300 180.0 2 0.000 0.0 3 torsion5 22 1 1 22 0.400 0.0 1 0.000 180.0 2 0.300 0.0 3 torsion5 37 1 1 37 0.100 0.0 1 0.200 180.0 2 0.300 0.0 3 torsion5 56 1 1 56 0.000 0.0 1 0.000 180.0 2 1.160 0.0 3 torsion5 1 1 2 1 -0.100 0.0 1 0.030 180.0 2 1.350 0.0 3 torsion5 1 1 2 2 -0.900 0.0 1 -0.900 180.0 2 0.300 0.0 3 torsion5 1 1 2 37 0.000 0.0 1 0.000 180.0 2 -0.250 0.0 3 torsion5 2 1 2 1 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion5 2 1 2 2 0.250 0.0 1 -0.400 180.0 2 -0.500 0.0 3 torsion5 2 1 2 37 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion5 9 1 2 6 -0.100 0.0 1 0.990 180.0 2 -0.800 0.0 3 torsion5 19 1 2 2 0.000 0.0 1 0.000 180.0 2 0.350 0.0 3 torsion5 37 1 2 2 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 torsion5 37 1 2 37 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion5 1 1 3 1 0.606 0.0 1 0.292 180.0 2 1.220 0.0 3 torsion5 1 1 3 6 1.050 0.0 1 1.106 180.0 2 0.000 0.0 3 torsion5 1 1 3 75 1.050 0.0 1 1.106 180.0 2 0.000 0.0 3 torsion5 1 1 3 148 0.550 0.0 1 1.550 180.0 2 0.100 0.0 3 torsion5 1 1 6 1 0.250 0.0 1 0.050 180.0 2 0.657 0.0 3 torsion5 1 1 6 3 1.050 0.0 1 0.440 180.0 2 0.000 0.0 3 torsion5 1 1 6 6 0.000 0.0 1 0.000 180.0 2 0.155 0.0 3 torsion5 1 1 6 56 0.000 0.0 1 5.100 180.0 2 0.000 0.0 3 torsion5 6 1 6 1 0.250 0.0 1 -2.000 180.0 2 1.720 0.0 3 torsion5 6 1 6 2 1.250 0.0 1 -3.000 180.0 2 0.850 0.0 3 torsion5 6 1 6 6 -0.450 0.0 1 0.000 180.0 2 1.500 0.0 3 torsion5 1 1 8 1 0.958 0.0 1 -0.155 180.0 2 1.360 0.0 3 torsion5 1 1 9 1 0.000 0.0 1 0.000 180.0 2 1.300 0.0 3 torsion5 1 1 9 56 0.000 0.0 1 9.480 180.0 2 -9.000 0.0 3 torsion5 2 1 9 56 0.000 0.0 1 10.800 180.0 2 -0.690 0.0 3 torsion5 1 1 15 1 -0.440 0.0 1 -0.260 180.0 2 1.450 0.0 3 torsion5 1 1 15 15 0.000 0.0 1 0.000 180.0 2 0.267 0.0 3 torsion5 15 1 15 1 0.000 0.0 1 -0.900 180.0 2 0.300 0.0 3 torsion5 15 1 15 15 0.000 0.0 1 0.000 180.0 2 0.267 0.0 3 torsion5 1 1 18 1 -0.870 0.0 1 -0.580 180.0 2 0.890 0.0 3 torsion5 1 1 19 1 0.000 0.0 1 0.800 180.0 2 0.000 0.0 3 torsion5 1 1 19 2 -0.500 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion5 2 1 19 1 0.000 0.0 1 0.000 180.0 2 0.250 0.0 3 torsion5 1 1 22 22 0.050 0.0 1 -0.200 180.0 2 1.000 0.0 3 torsion5 22 1 22 22 0.700 0.0 1 0.400 180.0 2 0.700 0.0 3 torsion5 1 1 29 1 0.600 0.0 1 3.500 180.0 2 1.200 0.0 3 torsion5 1 1 31 1 -0.200 0.0 1 0.000 180.0 2 0.100 0.0 3 torsion5 1 1 37 2 0.000 0.0 1 0.000 180.0 2 1.000 0.0 3 torsion5 1 1 37 37 -0.400 0.0 1 0.240 180.0 2 0.060 0.0 3 torsion5 2 1 37 2 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion5 37 1 37 2 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion5 41 1 41 2 0.000 0.0 1 0.000 180.0 2 0.400 0.0 3 torsion5 1 1 56 1 0.185 0.0 1 0.170 180.0 2 1.160 0.0 3 torsion5 1 1 56 9 0.000 0.0 1 1.000 180.0 2 0.300 0.0 3 torsion5 1 1 56 15 0.000 0.0 1 0.000 180.0 2 1.160 0.0 3 torsion5 1 1 56 56 0.185 0.0 1 0.170 180.0 2 1.160 0.0 3 torsion5 56 1 56 1 0.000 0.0 1 0.000 180.0 2 1.160 0.0 3 torsion5 1 1 57 57 0.185 0.0 1 0.170 180.0 2 1.160 0.0 3 torsion5 1 1 75 3 1.050 0.0 1 0.440 180.0 2 0.000 0.0 3 torsion5 1 2 2 1 0.550 0.0 1 10.000 180.0 2 0.000 0.0 3 torsion5 1 2 2 2 -0.100 0.0 1 7.000 180.0 2 0.000 0.0 3 torsion5 1 2 2 19 -0.500 0.0 1 6.450 180.0 2 0.000 0.0 3 torsion5 1 2 2 37 0.000 0.0 1 15.000 180.0 2 0.000 0.0 3 torsion5 1 2 2 40 0.000 0.0 1 15.000 180.0 2 0.000 0.0 3 torsion5 2 2 2 2 -0.990 0.0 1 7.800 180.0 2 0.000 0.0 3 torsion5 2 2 2 37 0.000 0.0 1 15.000 180.0 2 0.000 0.0 3 torsion5 2 2 2 40 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 torsion5 2 2 2 41 0.350 0.0 1 11.500 180.0 2 0.000 0.0 3 torsion5 2 2 2 42 0.000 0.0 1 23.630 180.0 2 6.000 0.0 3 torsion5 6 2 2 6 -2.000 0.0 1 16.250 180.0 2 0.000 0.0 3 torsion5 37 2 2 37 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 torsion5 37 2 2 40 -0.300 0.0 1 15.000 180.0 2 0.000 0.0 3 torsion5 37 2 2 41 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 torsion5 37 2 2 42 0.000 0.0 1 6.500 180.0 2 0.000 0.0 3 torsion5 40 2 2 40 0.000 0.0 1 15.000 180.0 2 0.000 0.0 3 torsion5 41 2 2 41 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 torsion5 2 2 3 149 0.000 0.0 1 16.250 180.0 2 0.000 0.0 3 torsion5 1 2 6 56 0.000 0.0 1 3.300 180.0 2 -4.000 0.0 3 torsion5 2 2 6 1 3.530 0.0 1 2.300 180.0 2 -3.530 0.0 3 torsion5 2 2 19 1 -0.500 0.0 1 1.750 180.0 2 0.000 0.0 3 torsion5 1 2 37 1 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 torsion5 1 2 37 2 0.000 0.0 1 12.000 180.0 2 0.000 0.0 3 torsion5 1 2 37 23 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 torsion5 2 2 37 1 0.000 0.0 1 15.000 180.0 2 0.000 0.0 3 torsion5 2 2 37 2 0.000 0.0 1 12.000 180.0 2 0.000 0.0 3 torsion5 2 2 37 23 0.750 0.0 1 10.000 180.0 2 0.000 0.0 3 torsion5 2 2 37 37 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 torsion5 2 2 37 40 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 torsion5 2 2 37 41 0.000 0.0 1 16.000 180.0 2 0.000 0.0 3 torsion5 2 2 37 42 0.000 0.0 1 18.000 180.0 2 0.000 0.0 3 torsion5 37 2 37 1 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 torsion5 37 2 37 2 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 torsion5 37 2 37 37 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 torsion5 37 2 37 40 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 torsion5 37 2 37 42 0.000 0.0 1 20.000 180.0 2 0.000 0.0 3 torsion5 40 2 37 2 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 torsion5 41 2 37 2 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 torsion5 41 2 37 37 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 torsion5 42 2 37 2 0.000 0.0 1 27.000 180.0 2 0.000 0.0 3 torsion5 42 2 37 37 0.000 0.0 1 18.000 180.0 2 0.000 0.0 3 torsion5 2 2 40 2 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 torsion5 2 2 40 37 0.000 0.0 1 15.000 180.0 2 0.000 0.0 3 torsion5 37 2 40 2 0.000 0.0 1 15.000 180.0 2 0.000 0.0 3 torsion5 37 2 40 37 0.000 0.0 1 15.000 180.0 2 0.000 0.0 3 torsion5 2 2 41 2 0.450 0.0 1 13.500 180.0 2 -0.700 0.0 3 torsion5 2 2 41 37 0.000 0.0 1 16.000 180.0 2 0.000 0.0 3 torsion5 37 2 41 2 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 torsion5 2 2 42 2 0.000 0.0 1 29.500 180.0 2 0.000 0.0 3 torsion5 2 2 42 37 0.000 0.0 1 25.000 180.0 2 0.000 0.0 3 torsion5 37 2 42 2 0.000 0.0 1 29.500 180.0 2 0.000 0.0 3 torsion5 37 2 42 37 0.000 0.0 1 28.000 180.0 2 0.000 0.0 3 torsion5 1 3 6 1 1.550 0.0 1 6.000 180.0 2 0.000 0.0 3 torsion5 1 3 6 3 1.950 0.0 1 0.440 180.0 2 0.000 0.0 3 torsion5 22 3 22 22 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion5 1 3 75 1 1.550 0.0 1 6.000 180.0 2 0.000 0.0 3 torsion5 1 3 148 3 2.300 0.0 1 3.500 180.0 2 -0.900 0.0 3 torsion5 2 3 149 3 0.000 0.0 1 2.470 180.0 2 -0.600 0.0 3 torsion5 1 6 6 1 1.010 0.0 1 -1.350 180.0 2 1.045 0.0 3 torsion5 1 6 56 9 0.000 0.0 1 2.800 180.0 2 0.000 0.0 3 torsion5 2 6 56 9 -0.100 0.0 1 7.100 180.0 2 -0.600 0.0 3 torsion5 1 9 56 1 -0.500 0.0 1 -2.500 180.0 2 3.300 0.0 3 torsion5 1 9 56 6 9.770 0.0 1 -5.000 180.0 2 9.100 0.0 3 torsion5 1 15 15 1 0.000 0.0 1 -7.000 180.0 2 0.467 0.0 3 torsion5 56 15 56 1 0.000 0.0 1 0.000 180.0 2 1.160 0.0 3 torsion5 19 19 19 19 0.000 0.0 1 0.000 180.0 2 0.175 0.0 3 torsion5 1 22 22 1 0.200 0.0 1 0.270 180.0 2 0.500 0.0 3 torsion5 1 22 22 22 0.000 0.0 1 0.000 180.0 2 0.500 0.0 3 torsion5 3 22 22 22 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 torsion5 22 22 22 22 -0.500 0.0 1 2.800 180.0 2 2.200 0.0 3 torsion5 22 22 22 56 0.200 0.0 1 0.270 180.0 2 0.093 0.0 3 torsion5 22 22 56 56 0.300 0.0 1 0.000 180.0 2 0.450 0.0 3 torsion5 1 37 37 1 -1.900 0.0 1 10.000 180.0 2 0.000 0.0 3 torsion5 2 37 37 2 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 torsion5 2 37 37 42 0.000 0.0 1 25.000 180.0 2 0.000 0.0 3 torsion5 2 37 40 2 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 torsion5 2 37 41 2 0.000 0.0 1 16.000 180.0 2 0.000 0.0 3 torsion5 2 37 41 37 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 torsion5 2 37 42 2 0.000 0.0 1 23.000 180.0 2 0.000 0.0 3 torsion5 2 37 42 37 0.000 0.0 1 25.000 180.0 2 0.000 0.0 3 torsion5 37 37 42 2 0.000 0.0 1 25.000 180.0 2 0.000 0.0 3 torsion5 1 56 56 1 0.185 0.0 1 0.170 180.0 2 1.160 0.0 3 torsion5 1 56 56 56 0.185 0.0 1 0.170 180.0 2 1.160 0.0 3 torsion5 56 56 56 56 0.185 0.0 1 0.170 180.0 2 1.160 0.0 3 torsion5 1 57 57 1 0.185 0.0 1 0.170 180.0 2 1.160 0.0 3 torsion5 1 57 57 57 0.185 0.0 1 0.170 180.0 2 1.160 0.0 3 torsion5 57 57 57 57 0.185 0.0 1 0.170 180.0 2 1.160 0.0 3 torsion5 113 113 113 113 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 torsion5 114 114 114 114 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 ##################################### ## ## ## Torsional Parameters (4-Ring) ## ## ## ##################################### torsion4 3 1 1 9 0.000 0.0 1 0.000 180.0 2 0.250 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 9 3 0.000 0.0 1 0.000 180.0 2 0.250 0.0 3 torsion4 1 3 9 1 0.000 0.0 1 0.000 180.0 2 0.250 0.0 3 torsion4 56 6 56 56 0.000 0.0 1 0.000 180.0 2 1.830 0.0 3 torsion4 56 8 56 56 0.000 0.0 1 0.000 180.0 2 3.100 0.0 3 torsion4 58 9 56 56 -1.100 0.0 1 -0.800 180.0 2 0.000 0.0 3 torsion4 56 9 58 56 1.100 0.0 1 3.800 180.0 2 0.000 0.0 3 torsion4 56 15 56 56 0.000 0.0 1 0.000 180.0 2 1.150 0.0 3 torsion4 56 19 56 56 0.000 0.0 1 0.000 180.0 2 0.950 0.0 3 torsion4 22 22 22 22 5.220 0.0 1 -0.450 180.0 2 -1.200 0.0 3 torsion4 22 22 22 56 0.200 0.0 1 0.270 180.0 2 1.533 0.0 3 torsion4 22 22 22 58 0.200 0.0 1 0.270 180.0 2 1.533 0.0 3 torsion4 56 22 22 56 0.200 0.0 1 0.270 180.0 2 1.533 0.0 3 torsion4 22 22 56 56 0.200 0.0 1 0.270 180.0 2 1.533 0.0 3 torsion4 22 22 58 22 0.550 0.0 1 -0.180 180.0 2 0.400 0.0 3 torsion4 56 31 56 56 0.000 0.0 1 0.000 180.0 2 0.152 0.0 3 torsion4 56 37 37 56 -1.900 0.0 1 10.000 180.0 2 0.000 0.0 3 torsion4 56 37 43 56 -1.900 0.0 1 10.000 180.0 2 0.000 0.0 3 torsion4 37 37 56 56 0.000 0.0 1 0.000 180.0 2 0.060 0.0 3 torsion4 43 37 56 56 0.000 0.0 1 0.000 180.0 2 0.060 0.0 3 torsion4 56 39 56 56 -0.200 0.0 1 0.730 180.0 2 2.500 0.0 3 torsion4 6 56 56 56 0.000 0.0 1 0.000 180.0 2 1.830 0.0 3 torsion4 8 56 56 56 0.000 0.0 1 0.000 180.0 2 3.100 0.0 3 torsion4 9 56 56 58 0.000 0.0 1 0.000 180.0 2 0.180 0.0 3 torsion4 15 56 56 56 0.000 0.0 1 0.000 180.0 2 1.150 0.0 3 torsion4 19 56 56 56 0.000 0.0 1 0.000 180.0 2 1.300 0.0 3 torsion4 22 56 56 22 0.200 0.0 1 0.270 180.0 2 1.533 0.0 3 torsion4 31 56 56 56 0.000 0.0 1 0.000 180.0 2 -0.065 0.0 3 torsion4 37 56 56 37 0.000 0.0 1 0.000 180.0 2 1.533 0.0 3 torsion4 37 56 56 43 0.000 0.0 1 0.000 180.0 2 1.533 0.0 3 torsion4 39 56 56 56 0.100 0.0 1 0.400 180.0 2 2.500 0.0 3 torsion4 56 56 56 56 0.000 0.0 1 0.000 180.0 2 2.300 0.0 3 torsion4 56 56 56 57 0.000 0.0 1 0.000 180.0 2 1.900 0.0 3 torsion4 56 56 56 58 0.000 0.0 1 0.000 180.0 2 1.300 0.0 3 torsion4 57 56 56 57 0.000 0.0 1 0.000 180.0 2 0.200 0.0 3 torsion4 58 56 56 75 0.200 0.0 1 0.000 180.0 2 0.180 0.0 3 torsion4 56 56 57 56 0.000 0.0 1 0.000 180.0 2 1.900 0.0 3 torsion4 56 56 57 57 0.000 0.0 1 0.000 180.0 2 -0.700 0.0 3 torsion4 57 56 57 56 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 torsion4 57 56 57 57 0.000 0.0 1 0.000 180.0 2 0.600 0.0 3 torsion4 56 56 58 9 0.300 0.0 1 -0.400 180.0 2 0.000 0.0 3 torsion4 56 56 58 56 0.000 0.0 1 0.000 180.0 2 0.500 0.0 3 torsion4 56 56 58 75 1.200 0.0 1 0.400 180.0 2 0.000 0.0 3 torsion4 56 56 75 58 0.200 0.0 1 0.400 180.0 2 0.000 0.0 3 torsion4 56 57 57 56 -0.480 0.0 1 8.000 180.0 2 0.000 0.0 3 torsion4 57 57 57 57 -1.000 0.0 1 7.000 180.0 2 0.000 0.0 3 torsion4 56 58 75 56 -1.770 0.0 1 6.000 180.0 2 0.000 0.0 3 ########################################## ## ## ## Torsional Parameters (Allenes-Odd) ## ## ## ########################################## #torsion 1 2 2 1 0.000 0.0 1 -10.000 180.0 2 0.000 0.0 3 #torsion 1 2 2 5 0.000 0.0 1 -12.000 180.0 2 0.000 0.0 3 #torsion 5 2 2 5 0.000 0.0 1 -12.000 180.0 2 0.000 0.0 3 ########################################### ## ## ## Torsional Parameters (Allenes-Even) ## ## ## ########################################### #torsion 1 2 2 1 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 #torsion 1 2 2 5 0.000 0.0 1 12.000 180.0 2 0.000 0.0 3 #torsion 5 2 2 5 0.000 0.0 1 12.000 180.0 2 0.000 0.0 3 ################################## ## ## ## Stretch-Torsion Parameters ## ## ## ################################## strtors 0 1 1 0 0.000 0.000 0.059 strtors 0 1 2 0 0.000 0.000 0.270 strtors 0 1 3 0 0.000 0.000 0.100 strtors 0 1 6 0 0.000 0.000 0.100 strtors 0 1 8 0 0.000 0.000 0.061 strtors 0 1 15 0 0.000 0.000 0.170 strtors 0 1 19 0 0.000 0.000 0.036 strtors 0 1 25 0 0.000 0.000 0.104 strtors 0 1 56 0 0.000 0.000 0.059 strtors 0 1 57 0 0.000 0.000 0.270 strtors 0 1 150 0 0.000 0.000 0.050 strtors 0 2 19 0 0.000 0.000 0.087 strtors 0 6 6 0 0.000 0.000 0.220 strtors 0 6 8 0 0.000 0.000 0.053 strtors 0 6 22 0 0.000 0.000 0.053 strtors 0 6 56 0 0.000 0.000 0.140 strtors 0 6 153 0 0.000 0.000 0.500 strtors 0 8 22 0 0.000 0.000 0.053 strtors 0 8 56 0 0.000 0.000 0.061 strtors 0 15 15 0 0.000 0.000 0.220 strtors 0 19 19 0 0.000 0.000 0.012 strtors 0 19 22 0 0.000 0.000 0.036 strtors 0 19 36 0 0.000 0.000 0.012 strtors 0 22 22 0 0.000 0.000 0.053 strtors 0 56 56 0 0.000 0.000 0.059 strtors 0 145 146 0 0.000 0.000 0.600 strtors 0 150 150 0 -0.050 -2.700 -0.150 strtors 0 153 159 0 -0.050 -2.700 0.400 ######################################## ## ## ## Atomic Partial Charge Parameters ## ## ## ######################################## charge 16 1.0000 charge 30 1.0000 charge 39 1.0000 charge 47 -0.5000 charge 70 1.0000 charge 110 1.0000 charge 111 1.0000 ##################################### ## ## ## Bond Dipole Moment Parameters ## ## ## ##################################### dipole 1 2 0.9000 0.500 dipole 1 3 1.0100 0.500 dipole 1 4 1.6400 0.500 dipole 1 6 1.1700 0.500 dipole 1 8 0.6800 0.500 dipole 1 9 1.6500 0.500 dipole 1 11 1.8200 0.500 dipole 1 12 2.0900 0.500 dipole 1 13 1.7900 0.500 dipole 1 14 1.7400 0.500 dipole 1 15 1.2000 0.500 dipole 1 16 1.2000 0.500 dipole 1 17 0.6000 0.500 dipole 1 18 1.2000 0.500 dipole 1 19 -0.7000 0.500 dipole 1 22 0.1500 0.500 dipole 1 25 0.9500 0.500 dipole 1 26 -0.6000 0.500 dipole 1 31 -0.6350 0.500 dipole 1 32 -0.6000 0.500 dipole 1 33 -0.5000 0.500 dipole 1 34 -1.1000 0.500 dipole 1 35 -1.0000 0.500 dipole 1 37 1.4000 0.500 dipole 1 38 0.3000 0.500 dipole 1 39 3.3350 0.500 dipole 1 40 1.6400 0.500 dipole 1 41 1.5000 0.500 dipole 1 43 1.3000 0.500 dipole 1 46 1.3300 0.500 dipole 1 50 0.9000 0.500 dipole 1 57 0.9000 0.500 dipole 1 70 1.6200 0.500 dipole 1 71 -1.4000 0.500 dipole 1 72 1.4000 0.500 dipole 1 75 1.7700 0.500 dipole 1 109 1.9000 0.500 dipole 1 110 1.3570 0.500 dipole 1 111 1.2900 0.500 dipole 1 145 1.9000 0.500 dipole 1 146 2.0300 0.500 dipole 1 150 1.0000 0.500 dipole 1 153 0.6700 0.500 dipole 1 154 1.1189 0.500 dipole 1 155 -0.1757 0.500 dipole 2 3 0.5000 0.500 dipole 2 4 0.3000 0.500 dipole 2 5 -0.6000 0.500 dipole 2 6 0.0010 0.500 dipole 2 8 -0.6300 0.500 dipole 2 9 1.3000 0.500 dipole 2 11 0.9000 0.500 dipole 2 12 0.7200 0.500 dipole 2 13 1.5600 0.500 dipole 2 14 1.4000 0.500 dipole 2 18 0.9000 0.500 dipole 2 19 -1.2000 0.500 dipole 2 22 -0.1500 0.500 dipole 2 25 1.0400 0.500 dipole 2 26 -0.6000 0.500 dipole 2 31 -1.1200 0.500 dipole 2 36 -0.6000 0.500 dipole 2 37 1.2900 0.500 dipole 2 39 0.5830 0.500 dipole 2 40 0.8700 0.500 dipole 2 41 0.5500 0.500 dipole 2 42 0.9000 0.500 dipole 2 43 1.8000 0.500 dipole 2 46 0.9000 0.500 dipole 2 72 1.3000 0.500 dipole 2 106 0.3000 0.500 dipole 2 108 0.8260 0.500 dipole 2 110 2.3100 0.500 dipole 2 111 1.0000 0.500 dipole 2 143 2.8000 0.500 dipole 2 144 1.2900 0.500 dipole 3 5 -0.6000 0.500 dipole 3 6 0.1200 0.500 dipole 3 7 1.8600 0.500 dipole 3 9 -0.7200 0.500 dipole 3 11 1.4800 0.500 dipole 3 12 1.5800 0.500 dipole 3 13 1.5600 0.500 dipole 3 14 1.4000 0.500 dipole 3 22 0.3000 0.500 dipole 3 36 -0.6000 0.500 dipole 3 47 1.8600 0.500 dipole 3 56 -1.0100 0.500 dipole 3 57 0.5000 0.500 dipole 3 75 0.1200 0.500 dipole 3 76 1.2750 0.500 dipole 3 77 1.8600 0.500 dipole 3 78 1.8600 0.500 dipole 3 80 1.8600 0.500 dipole 3 81 1.0750 0.500 dipole 3 82 1.5000 0.500 dipole 3 101 1.0750 0.500 dipole 3 102 1.5000 0.500 dipole 3 120 0.8000 0.500 dipole 3 148 0.4000 0.500 dipole 4 10 2.5000 0.500 dipole 4 57 0.3000 0.500 dipole 4 124 -0.9200 0.500 dipole 5 17 0.4000 0.500 dipole 5 25 0.5200 0.500 dipole 5 34 0.7000 0.500 dipole 5 35 0.8000 0.500 dipole 5 50 0.6000 0.500 dipole 5 57 0.6000 0.500 dipole 5 71 0.9600 0.500 dipole 5 153 0.2200 0.500 dipole 6 19 -0.3800 0.500 dipole 6 21 -1.6700 0.500 dipole 6 24 -1.0100 0.500 dipole 6 25 0.9700 0.500 dipole 6 26 -1.5000 0.500 dipole 6 56 -1.1700 0.500 dipole 6 57 0.0010 0.500 dipole 6 73 -0.7000 0.500 dipole 6 153 -1.6500 0.500 dipole 7 17 -3.5500 0.500 dipole 7 18 -2.9300 0.500 dipole 7 43 -2.6000 0.500 dipole 7 46 -2.5300 0.500 dipole 7 58 -1.8600 0.500 dipole 7 67 -1.8600 0.500 dipole 7 106 -0.6500 0.500 dipole 7 153 -3.4000 0.500 dipole 7 154 -2.9589 0.500 dipole 8 23 -1.3400 0.500 dipole 8 50 0.6300 0.500 dipole 8 56 -0.6800 0.500 dipole 9 18 0.8000 0.500 dipole 9 28 -1.5800 0.500 dipole 9 30 -0.7200 0.500 dipole 15 44 -0.9000 0.500 dipole 19 22 0.8900 0.500 dipole 19 56 0.8500 0.500 dipole 21 145 1.7000 0.500 dipole 22 31 -0.5000 0.500 dipole 22 46 1.7000 0.500 dipole 22 56 0.1500 0.500 dipole 23 37 1.2000 0.500 dipole 23 40 1.4600 0.500 dipole 23 43 1.2000 0.500 dipole 23 72 1.4000 0.500 dipole 23 107 1.2000 0.500 dipole 23 109 1.2000 0.500 dipole 23 110 0.8680 0.500 dipole 23 111 0.2000 0.500 dipole 23 146 1.6900 0.500 dipole 23 150 1.2800 0.500 dipole 23 155 1.4571 0.500 dipole 24 75 1.3100 0.500 dipole 31 56 0.6350 0.500 dipole 37 40 0.3000 0.500 dipole 39 40 0.3000 0.500 dipole 39 48 -1.3000 0.500 dipole 39 69 3.1000 0.500 dipole 41 73 -1.4000 0.500 dipole 41 108 -0.5000 0.500 dipole 42 44 -0.1500 0.500 dipole 43 69 2.8000 0.500 dipole 58 78 1.8600 0.500 dipole 58 79 1.4100 0.500 dipole 69 143 -4.8000 0.500 dipole 70 71 -2.9200 0.500 dipole 145 146 -0.2800 0.500 dipole 154 155 -1.7153 0.500 dipole 1 159 1.7500 0.500 dipole 21 159 1.5700 0.500 dipole 153 159 0.5800 0.500 ############################################## ## ## ## Bond Dipole Moment Parameters (5-Ring) ## ## ## ############################################## dipole5 1 2 0.7500 0.500 dipole5 1 3 1.1800 0.500 dipole5 1 6 1.1700 0.500 dipole5 1 8 0.6800 0.500 dipole5 1 9 1.6500 0.500 dipole5 1 15 1.2000 0.500 dipole5 1 18 1.3700 0.500 dipole5 1 19 -0.5500 0.500 dipole5 1 22 0.1500 0.500 dipole5 1 31 -0.4950 0.500 dipole5 1 37 1.2600 0.500 dipole5 1 40 1.6400 0.500 dipole5 1 57 0.7500 0.500 dipole5 1 75 1.4700 0.500 dipole5 2 3 0.5000 0.500 dipole5 2 6 0.0010 0.500 dipole5 2 18 0.9000 0.500 dipole5 2 37 1.1500 0.500 dipole5 2 40 0.5000 0.500 dipole5 2 41 0.8550 0.500 dipole5 2 42 0.9000 0.500 dipole5 3 6 -0.1200 0.500 dipole5 3 9 -0.7200 0.500 dipole5 3 75 -0.1200 0.500 dipole5 3 148 0.4000 0.500 dipole5 3 149 0.4000 0.500 dipole5 6 56 -1.1700 0.500 dipole5 37 40 -0.5000 0.500 dipole5 37 41 0.4000 0.500 dipole5 37 42 -0.4900 0.500 ############################################## ## ## ## Bond Dipole Moment Parameters (4-Ring) ## ## ## ############################################## dipole4 6 56 -1.1700 0.500 dipole4 6 58 -0.1200 0.500 dipole4 8 56 -0.6800 0.500 dipole4 9 56 -1.6500 0.500 dipole4 9 58 0.7600 0.500 dipole4 15 56 -1.2000 0.500 dipole4 19 56 0.3000 0.500 dipole4 22 56 -0.1500 0.500 dipole4 56 57 0.6000 0.500 dipole4 56 58 0.7500 0.500 dipole4 56 75 1.8700 0.500 dipole4 57 58 -0.5000 0.500 dipole4 58 75 -0.1200 0.500 ############################################## ## ## ## Bond Dipole Moment Parameters (3-Ring) ## ## ## ############################################## dipole3 19 22 -0.8900 0.500 dipole3 22 49 0.7350 0.500 dipole3 22 67 0.5300 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 -14.533 19.342 piatom 7 1.0 -16.646 14.520 piatom 10 1.0 -13.645 12.340 piatom 37 1.0 -13.645 12.340 piatom 40 2.0 -11.556 17.210 piatom 41 2.0 -14.533 19.342 piatom 42 2.0 -14.990 10.900 piatom 57 1.0 -11.160 11.134 piatom 69 2.0 -2.601 14.520 piatom 108 1.0 -28.239 17.270 piatom 111 1.0 -28.239 17.270 piatom 143 1.0 -28.239 17.270 piatom 144 1.0 -13.645 12.340 piatom 149 2.0 -14.533 19.342 piatom 151 2.0 -11.556 17.210 piatom 160 1.0 -11.160 11.134 piatom 161 1.0 -11.160 11.134 piatom 162 1.0 -11.160 11.134 ########################################### ## ## ## Conjugated Pisystem Bond Parameters ## ## ## ########################################### pibond 2 2 2.820 0.1700 pibond 2 3 4.600 0.1660 pibond 2 4 7.790 0.1560 pibond 2 37 8.000 0.1850 pibond 2 39 10.880 0.1960 pibond 2 40 10.880 0.1960 pibond 2 41 8.200 0.1720 pibond 2 42 4.861 0.2980 pibond 2 43 1.100 0.3350 pibond 2 57 2.820 0.1740 pibond 2 111 3.500 0.2166 pibond 2 143 2.300 0.8760 pibond 2 144 2.300 0.2280 pibond 3 3 8.000 0.3500 pibond 3 4 4.600 0.1660 pibond 3 7 6.350 0.3000 pibond 3 57 4.600 0.1660 pibond 3 76 5.000 0.3000 pibond 3 77 6.350 0.3000 pibond 3 78 6.350 0.3000 pibond 3 80 6.350 0.3000 pibond 3 81 6.350 0.3000 pibond 3 101 5.000 0.3000 pibond 3 120 5.000 0.3000 pibond 4 4 4.600 0.2380 pibond 4 57 7.790 0.1560 pibond 7 153 6.000 0.1050 pibond 37 37 7.650 0.2200 pibond 37 40 10.880 0.1960 pibond 39 39 10.500 0.1700 pibond 39 40 10.880 0.1960 pibond 57 57 2.820 0.1700 pibond 69 143 8.300 0.0280 pibond 143 144 6.000 0.0240 #################################################### ## ## ## Conjugated Pisystem Bond Parameters (5-Ring) ## ## ## #################################################### pibond5 2 2 4.020 0.1690 pibond5 2 3 4.600 0.1660 pibond5 2 37 8.250 0.2380 pibond5 2 40 6.300 0.1960 pibond5 2 41 8.200 0.1620 pibond5 2 42 4.861 0.2000 pibond5 3 3 4.600 0.1660 pibond5 3 57 4.600 0.1660 pibond5 37 37 9.100 0.2800 pibond5 37 40 8.000 0.1960 pibond5 37 41 5.120 0.1700 pibond5 37 42 4.861 0.3970 pibond5 57 57 2.820 0.1700 #################################################### ## ## ## Conjugated Pisystem Bond Parameters (4-Ring) ## ## ## #################################################### pibond4 57 57 2.840 0.3900 pibond4 57 58 4.600 0.1660 pibond4 58 58 4.600 0.1660