Created by charmm2lammps v1.8.1 on Sat Feb 4 17:57:42 JST 2012 437 atoms 43 bonds 64 angles 91 dihedrals 2 impropers 23 atom types 29 bond types 54 angle types 94 dihedral types 2 improper types -2.1839103 7.6689103 xlo xhi -2.2611155 12.518115 ylo yhi -2.8862052 2.0402052 zlo zhi Masses 1 1.008 # HT 2 1.008 # HN1 3 1.008 # HN3 4 1.008 # HN5 5 1.008 # HN7 6 1.008 # HN8 7 12.011 # CN2 8 12.011 # CN4 9 12.011 # CN5 10 12.011 # CN7 11 12.011 # CN7B 12 12.011 # CN8B 13 14.007 # NN1 14 14.007 # NN2 15 14.007 # NN3A 16 14.007 # NN4 17 15.9994 # OT 18 15.9994 # ON2 19 15.9994 # ON3 20 15.9994 # ON5 21 15.9994 # ON6B 22 30.974 # P 23 12.011 Atoms 1 1 22 1.5 3.759 0.457 0.076 # P 2 1 19 -0.78 2.835 0.103 0.222 # ON3 3 1 19 -0.78 4.551 -0.135 0.222 # ON3 4 1 18 -0.57 3.969 1.972 -0.393 # ON2 5 1 12 -0.08 5.044 2.279 -1.29 # CN8B 6 1 6 0.09 4.671 2.29 -2.305 # HN8 7 1 6 0.09 5.816 1.501 -1.189 # HN8 8 1 10 0.16 5.648 3.651 -1.028 # CN7 9 1 5 0.09 6.646 3.694 -1.462 # HN7 10 1 21 -0.5 4.831 4.694 -1.619 # ON6B 11 1 11 0.16 4.388 5.605 -0.589 # CN7B 12 1 5 0.09 4.979 6.519 -0.638 # HN7 13 1 14 -0.05 2.96 5.94 -0.745 # NN2 14 1 9 0.28 1.063 7.037 -0.974 # CN5 15 1 16 -0.71 0.73 5.679 -1.026 # NN4 16 1 8 0.34 1.887 5.123 -0.884 # CN4 17 1 3 0.12 1.997 4.038 -0.875 # HN3 18 1 15 -0.74 0.95 9.38 -0.971 # NN3A 19 1 8 0.5 2.273 9.407 -0.803 # CN4 20 1 3 0.13 2.731 10.392 -0.73 # HN3 21 1 15 -0.75 3.091 8.365 -0.708 # NN3A 22 1 9 0.43 2.417 7.202 -0.802 # CN5 23 1 7 0.46 0.298 8.207 -1.063 # CN2 24 1 13 -0.77 -1.022 8.204 -1.236 # NN1 25 1 2 0.38 -1.526 9.077 -1.294 # HN1 26 1 2 0.38 -1.52 7.328 -1.309 # HN1 27 1 11 0.14 4.646 4.918 0.727 # CN7B 28 1 5 0.09 4.989 5.649 1.459 # HN7 29 1 20 -0.66 3.821 4.478 1.082 # ON5 30 1 4 0.43 3.741 4.398 1.062 # HN5 31 1 10 0.01 5.735 3.93 0.467 # CN7 32 1 5 0.09 5.546 3.013 1.029 # HN7 33 1 18 -0.57 7.011 4.478 0.823 # ON2 34 3 17 -0.834 -0.95230774 -1.0295129 -1.6546026 # OT 35 3 1 0.417 -0.19535742 -0.44363063 -1.6546026 # HT 36 3 1 0.417 -1.7092581 -0.44363063 -1.6546026 # HT 37 4 17 -0.834 -0.95230774 1.4336923 0.80860258 # OT 38 4 1 0.417 -0.19535742 2.0195745 0.80860258 # HT 39 4 1 0.417 -1.7092581 2.0195745 0.80860258 # HT 40 5 17 -0.834 -0.95230774 11.286513 0.80860258 # OT 41 5 1 0.417 -0.19535742 11.872395 0.80860258 # HT 42 5 1 0.417 -1.7092581 11.872395 0.80860258 # HT 43 6 17 -0.834 6.4373077 11.286513 -1.6546026 # OT 44 6 1 0.417 7.1942581 11.872395 -1.6546026 # HT 45 6 1 0.417 5.6803574 11.872395 -1.6546026 # HT 46 46 1 0.0000005.461247 0.350624 27.347143 # CA CNT 47 47 1 0.0000005.193699 1.724427 27.549715 # CA CNT 48 48 1 0.000000 5.004115 2.215173 28.866428 # CA CNT 49 49 1 0.000000 4.278565 3.412042 29.069000 # CA CNT 50 50 1 0.000000 5.427562 0.699807 24.916286 # CA CNT 51 51 1 0.000000 5.072543 2.053645 25.118856 # CA CNT 52 52 1 0.000000 4.851906 2.531236 26.435572 # CA CNT 53 53 1 0.000000 4.051165 3.679160 26.638144 # CA CNT 54 54 1 0.000000 3.679160 4.051165 27.954857 # CA CNT 55 55 1 0.000000 2.531236 4.851906 28.157429 # CA CNT 56 56 1 0.000000 2.053645 5.072543 29.474142 # CA CNT 57 57 1 0.000000 0.699807 5.427562 29.676714 # CA CNT 58 58 1 0.000000 5.371573 1.046114 22.485428 # CA CNT 59 59 1 0.000000 4.930544 2.374425 22.688000 # CA CNT 60 60 1 0.000000 4.679761 2.836899 24.004715 # CA CNT 61 61 1 0.000000 3.807116 3.931160 24.207285 # CA CNT 62 62 1 0.000000 3.412042 4.278565 25.524000 # CA CNT 63 63 1 0.000000 2.215173 5.004115 25.726572 # CA CNT 64 64 1 0.000000 1.724427 5.193699 27.043285 # CA CNT 65 65 1 0.000000 0.350624 5.461247 27.245857 # CA CNT 66 66 1 0.000000 -0.175402 5.469679 28.562571 # CA CNT 67 67 1 0.000000 -1.557075 5.246301 28.765142 # CA CNT 68 68 1 0.000000 5.293512 1.388122 20.054571 # CA CNT 69 69 1 0.000000 4.768283 2.685447 20.257143 # CA CNT 70 70 1 0.000000 4.488385 3.130903 21.573856 # CA CNT 71 71 1 0.000000 3.547424 4.167006 21.776428 # CA CNT 72 72 1 0.000000 3.130903 4.488385 23.093143 # CA CNT 73 73 1 0.000000 1.890007 5.135760 23.295713 # CA CNT 74 74 1 0.000000 1.388122 5.293512 24.612429 # CA CNT 75 75 1 0.000000 0.000000 5.472491 24.815001 # CA CNT 76 76 1 0.000000 -0.525485 5.447203 26.131714 # CA CNT 77 77 1 0.000000 -1.890007 5.135760 26.334286 # CA CNT 78 78 1 0.000000 -2.374425 4.930544 27.650999 # CA CNT 79 79 1 0.000000 -3.547424 4.167006 27.853571 # CA CNT 80 80 1 0.000000 -3.931160 3.807116 29.170286 # CA CNT 81 81 1 0.000000 -4.768283 2.685447 29.372858 # CA CNT 82 82 1 0.000000 5.193699 1.724427 17.623714 # CA CNT 83 83 1 0.000000 4.586429 2.985435 17.826286 # CA CNT 84 84 1 0.000000 4.278565 3.412042 19.143000 # CA CNT 85 85 1 0.000000 3.273154 4.385728 19.345572 # CA CNT 86 86 1 0.000000 2.836899 4.679761 20.662285 # CA CNT 87 87 1 0.000000 1.557075 5.246301 20.864857 # CA CNT 88 88 1 0.000000 1.046114 5.371573 22.181572 # CA CNT 89 89 1 0.000000 -0.350624 5.461247 22.384142 # CA CNT 90 90 1 0.000000 -0.873409 5.402343 23.700857 # CA CNT 91 91 1 0.000000 -2.215173 5.004115 23.903429 # CA CNT 92 92 1 0.000000 -2.685447 4.768283 25.220142 # CA CNT 93 93 1 0.000000 -3.807116 3.931160 25.422714 # CA CNT 94 94 1 0.000000 -4.167006 3.547424 26.739429 # CA CNT 95 95 1 0.000000 -4.930544 2.374425 26.941999 # CA CNT 96 96 1 0.000000 -5.135760 1.890007 28.258715 # CA CNT 97 97 1 0.000000 -5.447203 0.525485 28.461287 # CA CNT 98 98 1 0.000000 5.469679 0.175402 13.673572 # CA CNT 99 99 1 0.000000 5.246301 1.557075 13.876143 # CA CNT 100 100 1 0.000000 5.072543 2.053645 15.192857 # CA CNT 101 101 1 0.000000 4.385728 3.273154 15.395429 # CA CNT 102 102 1 0.000000 4.051165 3.679160 16.712143 # CA CNT 103 103 1 0.000000 2.985435 4.586429 16.914715 # CA CNT 104 104 1 0.000000 2.531236 4.851906 18.231428 # CA CNT 105 105 1 0.000000 1.217744 5.335284 18.434000 # CA CNT 106 106 1 0.000000 0.699807 5.427562 19.750713 # CA CNT 107 107 1 0.000000 -0.699807 5.427562 19.953285 # CA CNT 108 108 1 0.000000 -1.217744 5.335284 21.270000 # CA CNT 109 109 1 0.000000 -2.531236 4.851906 21.472572 # CA CNT 110 110 1 0.000000 -2.985435 4.586429 22.789286 # CA CNT 111 111 1 0.000000 -4.051165 3.679160 22.991858 # CA CNT 112 112 1 0.000000 -4.385728 3.273154 24.308571 # CA CNT 113 113 1 0.000000 -5.072543 2.053645 24.511143 # CA CNT 114 114 1 0.000000 -5.246301 1.557075 25.827858 # CA CNT 115 115 1 0.000000 -5.469679 0.175402 26.030428 # CA CNT 116 116 1 0.000000 -5.461247 -0.350624 27.347143 # CA CNT 117 117 1 0.000000 -5.193699 -1.724427 27.549715 # CA CNT 118 118 1 0.000000 -5.004115 -2.215173 28.866428 # CA CNT 119 119 1 0.000000 -4.278565 -3.412042 29.069000 # CA CNT 120 120 1 0.000000 5.447203 0.525485 11.242714 # CA CNT 121 121 1 0.000000 5.135760 1.890007 11.445286 # CA CNT 122 122 1 0.000000 4.930544 2.374425 12.762000 # CA CNT 123 123 1 0.000000 4.167006 3.547424 12.964571 # CA CNT 124 124 1 0.000000 3.807116 3.931160 14.281285 # CA CNT 125 125 1 0.000000 2.685447 4.768283 14.483857 # CA CNT 126 126 1 0.000000 2.215173 5.004115 15.800571 # CA CNT 127 127 1 0.000000 0.873409 5.402343 16.003143 # CA CNT 128 128 1 0.000000 0.350624 5.461247 17.319857 # CA CNT 129 129 1 0.000000 -1.046114 5.371573 17.522429 # CA CNT 130 130 1 0.000000 -1.557075 5.246301 18.839144 # CA CNT 131 131 1 0.000000 -2.836899 4.679761 19.041714 # CA CNT 132 132 1 0.000000 -3.273154 4.385728 20.358429 # CA CNT 133 133 1 0.000000 -4.278565 3.412042 20.561001 # CA CNT 134 134 1 0.000000 -4.586429 2.985435 21.877714 # CA CNT 135 135 1 0.000000 -5.193699 1.724427 22.080286 # CA CNT 136 136 1 0.000000 -5.335284 1.217744 23.396999 # CA CNT 137 137 1 0.000000 -5.469679 -0.175402 23.599571 # CA CNT 138 138 1 0.000000 -5.427562 -0.699807 24.916286 # CA CNT 139 139 1 0.000000 -5.072543 -2.053645 25.118856 # CA CNT 140 140 1 0.000000 -4.851906 -2.531236 26.435572 # CA CNT 141 141 1 0.000000 -4.051165 -3.679160 26.638144 # CA CNT 142 142 1 0.000000 -3.679160 -4.051165 27.954857 # CA CNT 143 143 1 0.000000 -2.531236 -4.851906 28.157429 # CA CNT 144 144 1 0.000000 -2.053645 -5.072543 29.474142 # CA CNT 145 145 1 0.000000 -0.699807 -5.427562 29.676714 # CA CNT 146 146 1 0.000000 5.402343 0.873409 8.811857 # CA CNT 147 147 1 0.000000 5.004115 2.215173 9.014428 # CA CNT 148 148 1 0.000000 4.768283 2.685447 10.331142 # CA CNT 149 149 1 0.000000 3.931160 3.807116 10.533714 # CA CNT 150 150 1 0.000000 3.547424 4.167006 11.850429 # CA CNT 151 151 1 0.000000 2.374425 4.930544 12.053000 # CA CNT 152 152 1 0.000000 1.890007 5.135760 13.369715 # CA CNT 153 153 1 0.000000 0.525485 5.447203 13.572286 # CA CNT 154 154 1 0.000000 0.000000 5.472491 14.889000 # CA CNT 155 155 1 0.000000 -1.388122 5.293512 15.091572 # CA CNT 156 156 1 0.000000 -1.890007 5.135760 16.408285 # CA CNT 157 157 1 0.000000 -3.130903 4.488385 16.610857 # CA CNT 158 158 1 0.000000 -3.547424 4.167006 17.927572 # CA CNT 159 159 1 0.000000 -4.488385 3.130903 18.130142 # CA CNT 160 160 1 0.000000 -4.768283 2.685447 19.446857 # CA CNT 161 161 1 0.000000 -5.293512 1.388122 19.649429 # CA CNT 162 162 1 0.000000 -5.402343 0.873409 20.966143 # CA CNT 163 163 1 0.000000 -5.447203 -0.525485 21.168715 # CA CNT 164 164 1 0.000000 -5.371573 -1.046114 22.485428 # CA CNT 165 165 1 0.000000 -4.930544 -2.374425 22.688000 # CA CNT 166 166 1 0.000000 -4.679761 -2.836899 24.004715 # CA CNT 167 167 1 0.000000 -3.807116 -3.931160 24.207285 # CA CNT 168 168 1 0.000000 -3.412042 -4.278565 25.524000 # CA CNT 169 169 1 0.000000 -2.215173 -5.004115 25.726572 # CA CNT 170 170 1 0.000000 -1.724427 -5.193699 27.043285 # CA CNT 171 171 1 0.000000 -0.350624 -5.461247 27.245857 # CA CNT 172 172 1 0.000000 0.175402 -5.469679 28.562571 # CA CNT 173 173 1 0.000000 1.557075 -5.246301 28.765142 # CA CNT 174 174 1 0.000000 5.335284 1.217744 6.381000 # CA CNT 175 175 1 0.000000 4.851906 2.531236 6.583571 # CA CNT 176 176 1 0.000000 4.586429 2.985435 7.900286 # CA CNT 177 177 1 0.000000 3.679160 4.051165 8.102858 # CA CNT 178 178 1 0.000000 3.273154 4.385728 9.419572 # CA CNT 179 179 1 0.000000 2.053645 5.072543 9.622143 # CA CNT 180 180 1 0.000000 1.557075 5.246301 10.938857 # CA CNT 181 181 1 0.000000 0.175402 5.469679 11.141429 # CA CNT 182 182 1 0.000000 -0.350624 5.461247 12.458143 # CA CNT 183 183 1 0.000000 -1.724427 5.193699 12.660714 # CA CNT 184 184 1 0.000000 -2.215173 5.004115 13.977428 # CA CNT 185 185 1 0.000000 -3.412042 4.278565 14.180000 # CA CNT 186 186 1 0.000000 -3.807116 3.931160 15.496715 # CA CNT 187 187 1 0.000000 -4.679761 2.836899 15.699286 # CA CNT 188 188 1 0.000000 -4.930544 2.374425 17.016001 # CA CNT 189 189 1 0.000000 -5.371573 1.046114 17.218571 # CA CNT 190 190 1 0.000000 -5.447203 0.525485 18.535286 # CA CNT 191 191 1 0.000000 -5.402343 -0.873409 18.737858 # CA CNT 192 192 1 0.000000 -5.293512 -1.388122 20.054571 # CA CNT 193 193 1 0.000000 -4.768283 -2.685447 20.257143 # CA CNT 194 194 1 0.000000 -4.488385 -3.130903 21.573856 # CA CNT 195 195 1 0.000000 -3.547424 -4.167006 21.776428 # CA CNT 196 196 1 0.000000 -3.130903 -4.488385 23.093143 # CA CNT 197 197 1 0.000000 -1.890007 -5.135760 23.295713 # CA CNT 198 198 1 0.000000 -1.388122 -5.293512 24.612429 # CA CNT 199 199 1 0.000000 -0.000000 -5.472491 24.815001 # CA CNT 200 200 1 0.000000 0.525485 -5.447203 26.131714 # CA CNT 201 201 1 0.000000 1.890007 -5.135760 26.334286 # CA CNT 202 202 1 0.000000 2.374425 -4.930544 27.650999 # CA CNT 203 203 1 0.000000 3.547424 -4.167006 27.853571 # CA CNT 204 204 1 0.000000 3.931160 -3.807116 29.170286 # CA CNT 205 205 1 0.000000 4.768283 -2.685447 29.372858 # CA CNT 206 206 1 0.000000 5.246301 1.557075 3.950143 # CA CNT 207 207 1 0.000000 4.679761 2.836899 4.152714 # CA CNT 208 208 1 0.000000 4.385728 3.273154 5.469429 # CA CNT 209 209 1 0.000000 3.412042 4.278565 5.672000 # CA CNT 210 210 1 0.000000 2.985435 4.586429 6.988714 # CA CNT 211 211 1 0.000000 1.724427 5.193699 7.191286 # CA CNT 212 212 1 0.000000 1.217744 5.335284 8.508000 # CA CNT 213 213 1 0.000000 -0.175402 5.469679 8.710571 # CA CNT 214 214 1 0.000000 -0.699807 5.427562 10.027286 # CA CNT 215 215 1 0.000000 -2.053645 5.072543 10.229857 # CA CNT 216 216 1 0.000000 -2.531236 4.851906 11.546572 # CA CNT 217 217 1 0.000000 -3.679160 4.051165 11.749143 # CA CNT 218 218 1 0.000000 -4.051165 3.679160 13.065857 # CA CNT 219 219 1 0.000000 -4.851906 2.531236 13.268429 # CA CNT 220 220 1 0.000000 -5.072543 2.053645 14.585143 # CA CNT 221 221 1 0.000000 -5.427562 0.699807 14.787714 # CA CNT 222 222 1 0.000000 -5.469679 0.175402 16.104429 # CA CNT 223 223 1 0.000000 -5.335284 -1.217744 16.306999 # CA CNT 224 224 1 0.000000 -5.193699 -1.724427 17.623714 # CA CNT 225 225 1 0.000000 -4.586429 -2.985435 17.826286 # CA CNT 226 226 1 0.000000 -4.278565 -3.412042 19.143000 # CA CNT 227 227 1 0.000000 -3.273154 -4.385728 19.345572 # CA CNT 228 228 1 0.000000 -2.836899 -4.679761 20.662285 # CA CNT 229 229 1 0.000000 -1.557075 -5.246301 20.864857 # CA CNT 230 230 1 0.000000 -1.046114 -5.371573 22.181572 # CA CNT 231 231 1 0.000000 0.350624 -5.461247 22.384142 # CA CNT 232 232 1 0.000000 0.873409 -5.402343 23.700857 # CA CNT 233 233 1 0.000000 2.215173 -5.004115 23.903429 # CA CNT 234 234 1 0.000000 2.685447 -4.768283 25.220142 # CA CNT 235 235 1 0.000000 3.807116 -3.931160 25.422714 # CA CNT 236 236 1 0.000000 4.167006 -3.547424 26.739429 # CA CNT 237 237 1 0.000000 4.930544 -2.374425 26.941999 # CA CNT 238 238 1 0.000000 5.135760 -1.890007 28.258715 # CA CNT 239 239 1 0.000000 5.447203 -0.525485 28.461287 # CA CNT 240 240 1 0.000000 5.472491 0.000000 0.000000 # CA CNT 241 241 1 0.000000 5.293512 1.388122 0.202571 # CA CNT 242 242 1 0.000000 5.135760 1.890007 1.519286 # CA CNT 243 243 1 0.000000 4.488385 3.130903 1.721857 # CA CNT 244 244 1 0.000000 4.167006 3.547424 3.038571 # CA CNT 245 245 1 0.000000 3.130903 4.488385 3.241143 # CA CNT 246 246 1 0.000000 2.685447 4.768283 4.557857 # CA CNT 247 247 1 0.000000 1.388122 5.293512 4.760428 # CA CNT 248 248 1 0.000000 0.873409 5.402343 6.077143 # CA CNT 249 249 1 0.000000 -0.525485 5.447203 6.279714 # CA CNT 250 250 1 0.000000 -1.046114 5.371573 7.596428 # CA CNT 251 251 1 0.000000 -2.374425 4.930544 7.799000 # CA CNT 252 252 1 0.000000 -2.836899 4.679761 9.115714 # CA CNT 253 253 1 0.000000 -3.931160 3.807116 9.318286 # CA CNT 254 254 1 0.000000 -4.278565 3.412042 10.635000 # CA CNT 255 255 1 0.000000 -5.004115 2.215173 10.837571 # CA CNT 256 256 1 0.000000 -5.193699 1.724427 12.154285 # CA CNT 257 257 1 0.000000 -5.461247 0.350624 12.356857 # CA CNT 258 258 1 0.000000 -5.469679 -0.175402 13.673572 # CA CNT 259 259 1 0.000000 -5.246301 -1.557075 13.876143 # CA CNT 260 260 1 0.000000 -5.072543 -2.053645 15.192857 # CA CNT 261 261 1 0.000000 -4.385728 -3.273154 15.395429 # CA CNT 262 262 1 0.000000 -4.051165 -3.679160 16.712143 # CA CNT 263 263 1 0.000000 -2.985435 -4.586429 16.914715 # CA CNT 264 264 1 0.000000 -2.531236 -4.851906 18.231428 # CA CNT 265 265 1 0.000000 -1.217744 -5.335284 18.434000 # CA CNT 266 266 1 0.000000 -0.699807 -5.427562 19.750713 # CA CNT 267 267 1 0.000000 0.699807 -5.427562 19.953285 # CA CNT 268 268 1 0.000000 1.217744 -5.335284 21.270000 # CA CNT 269 269 1 0.000000 2.531236 -4.851906 21.472572 # CA CNT 270 270 1 0.000000 2.985435 -4.586429 22.789286 # CA CNT 271 271 1 0.000000 4.051165 -3.679160 22.991858 # CA CNT 272 272 1 0.000000 4.385728 -3.273154 24.308571 # CA CNT 273 273 1 0.000000 5.072543 -2.053645 24.511143 # CA CNT 274 274 1 0.000000 5.246301 -1.557075 25.827858 # CA CNT 275 275 1 0.000000 5.469679 -0.175402 26.030428 # CA CNT 276 276 1 0.000000 3.931160 3.807116 0.607714 # CA CNT 277 277 1 0.000000 2.836899 4.679761 0.810286 # CA CNT 278 278 1 0.000000 2.374425 4.930544 2.127000 # CA CNT 279 279 1 0.000000 1.046114 5.371573 2.329571 # CA CNT 280 280 1 0.000000 0.525485 5.447203 3.646286 # CA CNT 281 281 1 0.000000 -0.873409 5.402343 3.848857 # CA CNT 282 282 1 0.000000 -1.388122 5.293512 5.165571 # CA CNT 283 283 1 0.000000 -2.685447 4.768283 5.368143 # CA CNT 284 284 1 0.000000 -3.130903 4.488385 6.684857 # CA CNT 285 285 1 0.000000 -4.167006 3.547424 6.887429 # CA CNT 286 286 1 0.000000 -4.488385 3.130903 8.204143 # CA CNT 287 287 1 0.000000 -5.135760 1.890007 8.406714 # CA CNT 288 288 1 0.000000 -5.293512 1.388122 9.723429 # CA CNT 289 289 1 0.000000 -5.472491 0.000000 9.926000 # CA CNT 290 290 1 0.000000 -5.447203 -0.525485 11.242714 # CA CNT 291 291 1 0.000000 -5.135760 -1.890007 11.445286 # CA CNT 292 292 1 0.000000 -4.930544 -2.374425 12.762000 # CA CNT 293 293 1 0.000000 -4.167006 -3.547424 12.964571 # CA CNT 294 294 1 0.000000 -3.807116 -3.931160 14.281285 # CA CNT 295 295 1 0.000000 -2.685447 -4.768283 14.483857 # CA CNT 296 296 1 0.000000 -2.215173 -5.004115 15.800571 # CA CNT 297 297 1 0.000000 -0.873409 -5.402343 16.003143 # CA CNT 298 298 1 0.000000 -0.350624 -5.461247 17.319857 # CA CNT 299 299 1 0.000000 1.046114 -5.371573 17.522429 # CA CNT 300 300 1 0.000000 1.557075 -5.246301 18.839144 # CA CNT 301 301 1 0.000000 2.836899 -4.679761 19.041714 # CA CNT 302 302 1 0.000000 3.273154 -4.385728 20.358429 # CA CNT 303 303 1 0.000000 4.278565 -3.412042 20.561001 # CA CNT 304 304 1 0.000000 4.586429 -2.985435 21.877714 # CA CNT 305 305 1 0.000000 5.193699 -1.724427 22.080286 # CA CNT 306 306 1 0.000000 5.335284 -1.217744 23.396999 # CA CNT 307 307 1 0.000000 5.469679 0.175402 23.599571 # CA CNT 308 308 1 0.000000 0.175402 5.469679 1.215429 # CA CNT 309 309 1 0.000000 -1.217744 5.335284 1.418000 # CA CNT 310 310 1 0.000000 -1.724427 5.193699 2.734714 # CA CNT 311 311 1 0.000000 -2.985435 4.586429 2.937286 # CA CNT 312 312 1 0.000000 -3.412042 4.278565 4.254000 # CA CNT 313 313 1 0.000000 -4.385728 3.273154 4.456572 # CA CNT 314 314 1 0.000000 -4.679761 2.836899 5.773286 # CA CNT 315 315 1 0.000000 -5.246301 1.557075 5.975857 # CA CNT 316 316 1 0.000000 -5.371573 1.046114 7.292572 # CA CNT 317 317 1 0.000000 -5.461247 -0.350624 7.495143 # CA CNT 318 318 1 0.000000 -5.402343 -0.873409 8.811857 # CA CNT 319 319 1 0.000000 -5.004115 -2.215173 9.014428 # CA CNT 320 320 1 0.000000 -4.768283 -2.685447 10.331142 # CA CNT 321 321 1 0.000000 -3.931160 -3.807116 10.533714 # CA CNT 322 322 1 0.000000 -3.547424 -4.167006 11.850429 # CA CNT 323 323 1 0.000000 -2.374425 -4.930544 12.053000 # CA CNT 324 324 1 0.000000 -1.890007 -5.135760 13.369715 # CA CNT 325 325 1 0.000000 -0.525485 -5.447203 13.572286 # CA CNT 326 326 1 0.000000 -0.000000 -5.472491 14.889000 # CA CNT 327 327 1 0.000000 1.388122 -5.293512 15.091572 # CA CNT 328 328 1 0.000000 1.890007 -5.135760 16.408285 # CA CNT 329 329 1 0.000000 3.130903 -4.488385 16.610857 # CA CNT 330 330 1 0.000000 3.547424 -4.167006 17.927572 # CA CNT 331 331 1 0.000000 4.488385 -3.130903 18.130142 # CA CNT 332 332 1 0.000000 4.768283 -2.685447 19.446857 # CA CNT 333 333 1 0.000000 5.293512 -1.388122 19.649429 # CA CNT 334 334 1 0.000000 5.402343 -0.873409 20.966143 # CA CNT 335 335 1 0.000000 5.447203 0.525485 21.168715 # CA CNT 336 336 1 0.000000 -2.053645 5.072543 0.303857 # CA CNT 337 337 1 0.000000 -3.273154 4.385728 0.506429 # CA CNT 338 338 1 0.000000 -3.679160 4.051165 1.823143 # CA CNT 339 339 1 0.000000 -4.586429 2.985435 2.025714 # CA CNT 340 340 1 0.000000 -4.851906 2.531236 3.342429 # CA CNT 341 341 1 0.000000 -5.335284 1.217744 3.545000 # CA CNT 342 342 1 0.000000 -5.427562 0.699807 4.861714 # CA CNT 343 343 1 0.000000 -5.427562 -0.699807 5.064286 # CA CNT 344 344 1 0.000000 -5.335284 -1.217744 6.381000 # CA CNT 345 345 1 0.000000 -4.851906 -2.531236 6.583571 # CA CNT 346 346 1 0.000000 -4.586429 -2.985435 7.900286 # CA CNT 347 347 1 0.000000 -3.679160 -4.051165 8.102858 # CA CNT 348 348 1 0.000000 -3.273154 -4.385728 9.419572 # CA CNT 349 349 1 0.000000 -2.053645 -5.072543 9.622143 # CA CNT 350 350 1 0.000000 -1.557075 -5.246301 10.938857 # CA CNT 351 351 1 0.000000 -0.175402 -5.469679 11.141429 # CA CNT 352 352 1 0.000000 0.350624 -5.461247 12.458143 # CA CNT 353 353 1 0.000000 1.724427 -5.193699 12.660714 # CA CNT 354 354 1 0.000000 2.215173 -5.004115 13.977428 # CA CNT 355 355 1 0.000000 3.412042 -4.278565 14.180000 # CA CNT 356 356 1 0.000000 3.807116 -3.931160 15.496715 # CA CNT 357 357 1 0.000000 4.679761 -2.836899 15.699286 # CA CNT 358 358 1 0.000000 4.930544 -2.374425 17.016001 # CA CNT 359 359 1 0.000000 5.371573 -1.046114 17.218571 # CA CNT 360 360 1 0.000000 5.447203 -0.525485 18.535286 # CA CNT 361 361 1 0.000000 5.402343 0.873409 18.737858 # CA CNT 362 362 1 0.000000 -5.004115 2.215173 0.911571 # CA CNT 363 363 1 0.000000 -5.402343 0.873409 1.114143 # CA CNT 364 364 1 0.000000 -5.461247 0.350624 2.430857 # CA CNT 365 365 1 0.000000 -5.371573 -1.046114 2.633429 # CA CNT 366 366 1 0.000000 -5.246301 -1.557075 3.950143 # CA CNT 367 367 1 0.000000 -4.679761 -2.836899 4.152714 # CA CNT 368 368 1 0.000000 -4.385728 -3.273154 5.469429 # CA CNT 369 369 1 0.000000 -3.412042 -4.278565 5.672000 # CA CNT 370 370 1 0.000000 -2.985435 -4.586429 6.988714 # CA CNT 371 371 1 0.000000 -1.724427 -5.193699 7.191286 # CA CNT 372 372 1 0.000000 -1.217744 -5.335284 8.508000 # CA CNT 373 373 1 0.000000 0.175402 -5.469679 8.710571 # CA CNT 374 374 1 0.000000 0.699807 -5.427562 10.027286 # CA CNT 375 375 1 0.000000 2.053645 -5.072543 10.229857 # CA CNT 376 376 1 0.000000 2.531236 -4.851906 11.546572 # CA CNT 377 377 1 0.000000 3.679160 -4.051165 11.749143 # CA CNT 378 378 1 0.000000 4.051165 -3.679160 13.065857 # CA CNT 379 379 1 0.000000 4.851906 -2.531236 13.268429 # CA CNT 380 380 1 0.000000 5.072543 -2.053645 14.585143 # CA CNT 381 381 1 0.000000 5.427562 -0.699807 14.787714 # CA CNT 382 382 1 0.000000 5.469679 -0.175402 16.104429 # CA CNT 383 383 1 0.000000 5.335284 1.217744 16.306999 # CA CNT 384 384 1 0.000000 -5.472491 0.000000 0.000000 # CA CNT 385 385 1 0.000000 -5.293512 -1.388122 0.202571 # CA CNT 386 386 1 0.000000 -5.135760 -1.890007 1.519286 # CA CNT 387 387 1 0.000000 -4.488385 -3.130903 1.721857 # CA CNT 388 388 1 0.000000 -4.167006 -3.547424 3.038571 # CA CNT 389 389 1 0.000000 -3.130903 -4.488385 3.241143 # CA CNT 390 390 1 0.000000 -2.685447 -4.768283 4.557857 # CA CNT 391 391 1 0.000000 -1.388122 -5.293512 4.760428 # CA CNT 392 392 1 0.000000 -0.873409 -5.402343 6.077143 # CA CNT 393 393 1 0.000000 0.525485 -5.447203 6.279714 # CA CNT 394 394 1 0.000000 1.046114 -5.371573 7.596428 # CA CNT 395 395 1 0.000000 2.374425 -4.930544 7.799000 # CA CNT 396 396 1 0.000000 2.836899 -4.679761 9.115714 # CA CNT 397 397 1 0.000000 3.931160 -3.807116 9.318286 # CA CNT 398 398 1 0.000000 4.278565 -3.412042 10.635000 # CA CNT 399 399 1 0.000000 5.004115 -2.215173 10.837571 # CA CNT 400 400 1 0.000000 5.193699 -1.724427 12.154285 # CA CNT 401 401 1 0.000000 5.461247 -0.350624 12.356857 # CA CNT 402 402 1 0.000000 -3.931160 -3.807116 0.607714 # CA CNT 403 403 1 0.000000 -2.836899 -4.679761 0.810286 # CA CNT 404 404 1 0.000000 -2.374425 -4.930544 2.127000 # CA CNT 405 405 1 0.000000 -1.046114 -5.371573 2.329571 # CA CNT 406 406 1 0.000000 -0.525485 -5.447203 3.646286 # CA CNT 407 407 1 0.000000 0.873409 -5.402343 3.848857 # CA CNT 408 408 1 0.000000 1.388122 -5.293512 5.165571 # CA CNT 409 409 1 0.000000 2.685447 -4.768283 5.368143 # CA CNT 410 410 1 0.000000 3.130903 -4.488385 6.684857 # CA CNT 411 411 1 0.000000 4.167006 -3.547424 6.887429 # CA CNT 412 412 1 0.000000 4.488385 -3.130903 8.204143 # CA CNT 413 413 1 0.000000 5.135760 -1.890007 8.406714 # CA CNT 414 414 1 0.000000 5.293512 -1.388122 9.723429 # CA CNT 415 415 1 0.000000 5.472491 0.000000 9.926000 # CA CNT 416 416 1 0.000000 -0.175402 -5.469679 1.215429 # CA CNT 417 417 1 0.000000 1.217744 -5.335284 1.418000 # CA CNT 418 418 1 0.000000 1.724427 -5.193699 2.734714 # CA CNT 419 419 1 0.000000 2.985435 -4.586429 2.937286 # CA CNT 420 420 1 0.000000 3.412042 -4.278565 4.254000 # CA CNT 421 421 1 0.000000 4.385728 -3.273154 4.456572 # CA CNT 422 422 1 0.000000 4.679761 -2.836899 5.773286 # CA CNT 423 423 1 0.000000 5.246301 -1.557075 5.975857 # CA CNT 424 424 1 0.000000 5.371573 -1.046114 7.292572 # CA CNT 425 425 1 0.000000 5.461247 0.350624 7.495143 # CA CNT 426 426 1 0.000000 2.053645 -5.072543 0.303857 # CA CNT 427 427 1 0.000000 3.273154 -4.385728 0.506429 # CA CNT 428 428 1 0.000000 3.679160 -4.051165 1.823143 # CA CNT 429 429 1 0.000000 4.586429 -2.985435 2.025714 # CA CNT 430 430 1 0.000000 4.851906 -2.531236 3.342429 # CA CNT 431 431 1 0.000000 5.335284 -1.217744 3.545000 # CA CNT 432 432 1 0.000000 5.427562 -0.699807 4.861714 # CA CNT 433 433 1 0.000000 5.427562 0.699807 5.064286 # CA CNT 434 434 1 0.000000 5.004115 -2.215173 0.911571 # CA CNT 435 435 1 0.000000 5.402343 -0.873409 1.114143 # CA CNT 436 436 1 0.000000 5.461247 -0.350624 2.430857 # CA CNT 437 437 1 0.000000 5.371573 1.046114 2.633429 # CA CNT Bond Coeffs 1 360 1.358 # CN2 CN5 2 360 1.366 # CN2 NN1 3 400 1.342 # CN2 NN3A 4 380 1.09 # CN4 HN3 5 320 1.374 # CN4 NN2 6 420 1.322 # CN4 NN3A 7 400 1.305 # CN4 NN4 8 310 1.361 # CN5 CN5 9 300 1.375 # CN5 NN2 10 350 1.312 # CN5 NN3A 11 310 1.355 # CN5 NN4 12 222.5 1.529 # CN7 CN7 13 222.5 1.46 # CN7 CN7B 14 222.5 1.512 # CN7 CN8B 15 309 1.111 # CN7 HN7 16 310 1.433 # CN7 ON2 17 240 1.48 # CN7 ON6B 18 200 1.45 # CN7B CN7B 19 309 1.111 # CN7B HN7 20 220 1.456 # CN7B NN2 21 428 1.4 # CN7B ON5 22 260 1.42 # CN7B ON6B 23 309 1.111 # CN8B HN8 24 320 1.44 # CN8B ON2 25 488 1 # HN1 NN1 26 545 0.96 # HN5 ON5 27 450 0.9572 # HT OT 28 270 1.6 # ON2 P 29 580 1.48 # ON3 P Bonds 1 29 1 2 # ON3 P 2 29 1 3 # ON3 P 3 28 1 4 # ON2 P 4 24 4 5 # CN8B ON2 5 14 5 8 # CN7 CN8B 6 23 5 6 # CN8B HN8 7 23 5 7 # CN8B HN8 8 17 8 10 # CN7 ON6B 9 12 8 31 # CN7 CN7 10 15 8 9 # CN7 HN7 11 22 10 11 # CN7B ON6B 12 20 11 13 # CN7B NN2 13 18 11 27 # CN7B CN7B 14 19 11 12 # CN7B HN7 15 9 13 22 # CN5 NN2 16 5 13 16 # CN4 NN2 17 11 14 15 # CN5 NN4 18 7 15 16 # CN4 NN4 19 4 16 17 # CN4 HN3 20 3 18 23 # CN2 NN3A 21 6 19 18 # CN4 NN3A 22 4 19 20 # CN4 HN3 23 6 19 21 # CN4 NN3A 24 10 22 21 # CN5 NN3A 25 8 22 14 # CN5 CN5 26 2 23 24 # CN2 NN1 27 1 23 14 # CN2 CN5 28 25 24 25 # HN1 NN1 29 25 24 26 # HN1 NN1 30 13 27 31 # CN7 CN7B 31 21 27 29 # CN7B ON5 32 19 27 28 # CN7B HN7 33 26 29 30 # HN5 ON5 34 16 31 33 # CN7 ON2 35 15 31 32 # CN7 HN7 36 27 34 35 # HT OT 37 27 34 36 # HT OT 38 27 37 38 # HT OT 39 27 37 39 # HT OT 40 27 40 41 # HT OT 41 27 40 42 # HT OT 42 27 43 44 # HT OT 43 27 43 45 # HT OT Angle Coeffs 1 60 121 0 0 # CN2 CN5 CN5 2 100 129 0 0 # CN2 CN5 NN4 3 40 121.5 0 0 # CN2 NN1 HN1 4 90 117.8 0 0 # CN2 NN3A CN4 5 100 106.3 0 0 # CN4 NN2 CN5 6 45 127.6 0 0 # CN4 NN2 CN7B 7 90 110.1 0 0 # CN4 NN3A CN5 8 120 104.6 0 0 # CN4 NN4 CN5 9 50 118.6 0 0 # CN5 CN2 NN1 10 60 110.7 0 0 # CN5 CN2 NN3A 11 100 105.7 0 0 # CN5 CN5 NN2 12 60 127.4 0 0 # CN5 CN5 NN3A 13 100 110 0 0 # CN5 CN5 NN4 14 45 126.1 0 0 # CN5 NN2 CN7B 15 60 100 8 2.561 # CN7 CN7 CN7B 16 45 110 0 0 # CN7 CN7 CN8B 17 40 108 0 0 # CN7 CN7 HN7 18 115 109.7 0 0 # CN7 CN7 ON2 19 100 110 0 0 # CN7 CN7 ON6B 20 110 96 0 0 # CN7 CN7B CN7B 21 34.53 110.1 22.53 2.179 # CN7 CN7B HN7 22 90 108 0 0 # CN7 CN7B ON5 23 34.53 110.1 22.53 2.179 # CN7 CN8B HN8 24 70 108.4 0 0 # CN7 CN8B ON2 25 110 115 0 0 # CN7 ON6B CN7B 26 34.53 110.1 22.53 2.179 # CN7B CN7 HN7 27 90 110 0 0 # CN7B CN7 ON2 28 33.4 110.1 22.53 2.179 # CN7B CN7B HN7 29 110 111 0 0 # CN7B CN7B NN2 30 80 108.4 0 0 # CN7B CN7B ON5 31 90 106 0 0 # CN7B CN7B ON6B 32 57.5 109 0 0 # CN7B ON5 HN5 33 34.5 110.1 22.53 2.179 # CN8B CN7 HN7 34 90 108.2 0 0 # CN8B CN7 ON6B 35 20 120 35 2.33 # CN8B ON2 P 36 31 117 0 0 # HN1 NN1 HN1 37 39 121.8 0 0 # HN3 CN4 NN2 38 38 113.5 0 0 # HN3 CN4 NN3A 39 39 124.8 0 0 # HN3 CN4 NN4 40 60 109.5 0 0 # HN7 CN7 ON2 41 45.2 107.24 0 0 # HN7 CN7 ON6B 42 43 111 0 0 # HN7 CN7B NN2 43 60 109.5 0 0 # HN7 CN7B ON5 44 45.2 107.24 0 0 # HN7 CN7B ON6B 45 35.5 109 5.4 1.802 # HN8 CN8B HN8 46 60 109.5 0 0 # HN8 CN8B ON2 47 55 104.52 0 0 # HT OT HT 48 50 130.7 0 0 # NN1 CN2 NN3A 49 100 113.4 0 0 # NN2 CN4 NN4 50 100 126.9 0 0 # NN2 CN5 NN3A 51 110 112 0 0 # NN2 CN7B ON6B 52 60 133 0 0 # NN3A CN4 NN3A 53 98.9 111.6 0 0 # ON2 P ON3 54 120 120 0 0 # ON3 P ON3 Angles 1 35 1 4 5 # CN8B ON2 P 2 53 2 1 4 # ON2 P ON3 3 54 2 1 3 # ON3 P ON3 4 53 3 1 4 # ON2 P ON3 5 46 4 5 7 # HN8 CN8B ON2 6 46 4 5 6 # HN8 CN8B ON2 7 24 4 5 8 # CN7 CN8B ON2 8 33 5 8 9 # CN8B CN7 HN7 9 16 5 8 31 # CN7 CN7 CN8B 10 34 5 8 10 # CN8B CN7 ON6B 11 45 6 5 7 # HN8 CN8B HN8 12 17 8 31 32 # CN7 CN7 HN7 13 18 8 31 33 # CN7 CN7 ON2 14 15 8 31 27 # CN7 CN7 CN7B 15 25 8 10 11 # CN7 ON6B CN7B 16 23 8 5 7 # CN7 CN8B HN8 17 23 8 5 6 # CN7 CN8B HN8 18 44 10 11 12 # HN7 CN7B ON6B 19 31 10 11 27 # CN7B CN7B ON6B 20 51 10 11 13 # NN2 CN7B ON6B 21 41 10 8 9 # HN7 CN7 ON6B 22 19 10 8 31 # CN7 CN7 ON6B 23 28 11 27 28 # CN7B CN7B HN7 24 30 11 27 29 # CN7B CN7B ON5 25 20 11 27 31 # CN7 CN7B CN7B 26 6 11 13 16 # CN4 NN2 CN7B 27 14 11 13 22 # CN5 NN2 CN7B 28 11 13 22 14 # CN5 CN5 NN2 29 50 13 22 21 # NN2 CN5 NN3A 30 49 13 16 15 # NN2 CN4 NN4 31 37 13 16 17 # HN3 CN4 NN2 32 42 13 11 12 # HN7 CN7B NN2 33 29 13 11 27 # CN7B CN7B NN2 34 10 14 23 18 # CN5 CN2 NN3A 35 8 14 15 16 # CN4 NN4 CN5 36 13 15 14 22 # CN5 CN5 NN4 37 39 17 16 15 # HN3 CN4 NN4 38 52 18 19 21 # NN3A CN4 NN3A 39 38 18 19 20 # HN3 CN4 NN3A 40 4 19 18 23 # CN2 NN3A CN4 41 38 20 19 21 # HN3 CN4 NN3A 42 12 21 22 14 # CN5 CN5 NN3A 43 7 22 21 19 # CN4 NN3A CN5 44 5 22 13 16 # CN4 NN2 CN5 45 3 23 24 26 # CN2 NN1 HN1 46 3 23 24 25 # CN2 NN1 HN1 47 1 23 14 22 # CN2 CN5 CN5 48 2 23 14 15 # CN2 CN5 NN4 49 48 24 23 18 # NN1 CN2 NN3A 50 9 24 23 14 # CN5 CN2 NN1 51 36 25 24 26 # HN1 NN1 HN1 52 26 27 31 32 # CN7B CN7 HN7 53 27 27 31 33 # CN7B CN7 ON2 54 32 27 29 30 # CN7B ON5 HN5 55 28 27 11 12 # CN7B CN7B HN7 56 43 29 27 28 # HN7 CN7B ON5 57 21 31 27 28 # CN7 CN7B HN7 58 22 31 27 29 # CN7 CN7B ON5 59 17 31 8 9 # CN7 CN7 HN7 60 40 33 31 32 # HN7 CN7 ON2 61 47 35 34 36 # HT OT HT 62 47 38 37 39 # HT OT HT 63 47 41 40 42 # HT OT HT 64 47 44 43 45 # HT OT HT Dihedral Coeffs 1 7 2 180 1 # CN2 CN5 CN5 NN2 2 2 2 180 0.5 # CN2 CN5 CN5 NN3A 3 2 2 180 1 # CN2 CN5 NN4 CN4 4 8.5 2 180 1 # CN2 NN3A CN4 HN3 5 1.8 2 180 0.5 # CN2 NN3A CN4 NN3A 6 6 2 180 0 # CN4 NN2 CN5 CN5 7 2 2 180 1 # CN4 NN2 CN5 NN3A 8 0 3 180 1 # CN4 NN2 CN7B CN7B 9 0.195 3 0 1 # CN4 NN2 CN7B HN7 10 1.1 1 0 1 # CN4 NN2 CN7B ON6B 11 10 2 180 0.5 # CN4 NN3A CN2 CN5 12 4 2 180 1 # CN4 NN3A CN2 NN1 13 1.8 2 180 0.5 # CN4 NN3A CN5 CN5 14 2 2 180 1 # CN4 NN3A CN5 NN2 15 6 2 180 0 # CN4 NN4 CN5 CN5 16 0.5 2 180 1 # CN5 CN2 NN1 HN1 17 4 2 180 1 # CN5 CN5 CN2 NN1 18 1.8 2 180 0.5 # CN5 CN5 CN2 NN3A 19 11 2 180 1 # CN5 CN5 NN2 CN7B 20 5.2 2 180 1 # CN5 NN2 CN4 HN3 21 6 2 180 0 # CN5 NN2 CN4 NN4 22 0.3 3 0 1 # CN5 NN2 CN7B CN7B 23 0 3 0 1 # CN5 NN2 CN7B HN7 24 1.1 1 180 1 # CN5 NN2 CN7B ON6B 25 8.5 2 180 1 # CN5 NN3A CN4 HN3 26 2 2 180 0.5 # CN5 NN3A CN4 NN3A 27 5.2 2 180 1 # CN5 NN4 CN4 HN3 28 14 2 180 0 # CN5 NN4 CN4 NN2 29 0 6 0 0 # CN7 CN7 CN7B CN7B 30 0.195 3 0 1 # CN7 CN7 CN7B HN7 31 0 3 0 1 # CN7 CN7 CN7B ON5 32 0.195 3 0 1 # CN7 CN7 CN8B HN8 33 0.2 4 180 1 # CN7 CN7 CN8B ON2 34 0.8 3 180 0 # CN7 CN7 CN8B ON2 35 0.4 2 0 0 # CN7 CN7 CN8B ON2 36 2.5 1 180 0 # CN7 CN7 CN8B ON2 37 0 6 180 0 # CN7 CN7 ON6B CN7B 38 0.195 3 0 1 # CN7 CN7B CN7B HN7 39 0 3 0 1 # CN7 CN7B CN7B NN2 40 0.4 6 0 0 # CN7 CN7B CN7B ON6B 41 0.3 3 0 1 # CN7 CN7B ON5 HN5 42 0 1 0 0 # CN7 CN7B ON5 HN5 43 0.2 1 120 1 # CN7 CN8B ON2 P 44 0 6 0 0 # CN7 ON6B CN7B CN7B 45 0 3 0 1 # CN7 ON6B CN7B HN7 46 0 3 0 1 # CN7 ON6B CN7B NN2 47 0.2 4 180 1 # CN7B CN7 CN7 CN8B 48 0.195 3 0 1 # CN7B CN7 CN7 HN7 49 0 3 0 0 # CN7B CN7 CN7 ON6B 50 0.195 3 0 1 # CN7B CN7B CN7 HN7 51 0.6 6 0 1 # CN7B CN7B CN7 ON2 52 0 5 0 0 # CN7B CN7B CN7 ON2 53 1.6 3 180 0 # CN7B CN7B CN7 ON2 54 0 6 180 1 # CN7B CN7B ON5 HN5 55 0.8 3 0 0 # CN7B CN7B ON5 HN5 56 0 2 180 0 # CN7B CN7B ON5 HN5 57 0 1 180 0 # CN7B CN7B ON5 HN5 58 0.3 2 180 1 # CN7B NN2 CN4 HN3 59 11 2 180 1 # CN7B NN2 CN4 NN4 60 1.5 2 180 1 # CN7B NN2 CN5 NN3A 61 2 3 0 1 # CN7B ON6B CN7 CN8B 62 0.195 3 0 1 # CN7B ON6B CN7 HN7 63 0.195 3 0 1 # CN8B CN7 CN7 HN7 64 0.2 4 0 1 # CN8B CN7 CN7 ON2 65 0.8 3 180 0 # CN8B CN7 CN7 ON2 66 0.1 3 0 1 # CN8B ON2 P ON3 67 0.5 2 180 1 # HN1 NN1 CN2 NN3A 68 0 3 0 1 # HN5 ON5 CN7B HN7 69 0.195 3 0 1 # HN7 CN7 CN7 HN7 70 0.195 3 0 1 # HN7 CN7 CN7 ON2 71 0.195 3 180 1 # HN7 CN7 CN7 ON6B 72 0.195 3 0 1 # HN7 CN7 CN7B HN7 73 0.195 3 0 1 # HN7 CN7 CN7B ON5 74 0.195 3 0 1 # HN7 CN7 CN8B HN8 75 0.195 3 0 1 # HN7 CN7 CN8B ON2 76 0.195 3 0 1 # HN7 CN7B CN7 ON2 77 0 3 0 1 # HN7 CN7B CN7B HN7 78 0 3 0 1 # HN7 CN7B CN7B NN2 79 0 3 0 1 # HN7 CN7B CN7B ON5 80 0.195 3 0 1 # HN7 CN7B CN7B ON6B 81 0.195 1 0 1 # HN8 CN8B CN7 ON6B 82 0 3 0 1 # HN8 CN8B ON2 P 83 0 2 180 1 # NN1 CN2 CN5 NN4 84 14 2 180 0 # NN2 CN5 CN5 NN4 85 0 3 0 1 # NN2 CN7B CN7B ON5 86 2 2 180 1 # NN3A CN2 CN5 NN4 87 7 2 180 1 # NN3A CN5 CN5 NN4 88 0.4 6 0 1 # ON2 CN7 CN7 ON6B 89 0 5 0 0 # ON2 CN7 CN7 ON6B 90 0 4 180 0 # ON2 CN7 CN7 ON6B 91 1.6 3 0 0 # ON2 CN7 CN7 ON6B 92 0 3 0 1 # ON2 CN7 CN7B ON5 93 3.4 1 180 1 # ON2 CN8B CN7 ON6B 94 0 3 0 1 # ON5 CN7B CN7B ON6B Dihedrals 1 43 1 4 5 8 # CN7 CN8B ON2 P 2 82 1 4 5 6 # HN8 CN8B ON2 P 3 82 1 4 5 7 # HN8 CN8B ON2 P 4 66 2 1 4 5 # CN8B ON2 P ON3 5 66 3 1 4 5 # CN8B ON2 P ON3 6 93 4 5 8 10 # ON2 CN8B CN7 ON6B 7 33 4 5 8 31 # CN7 CN7 CN8B ON2 8 34 4 5 8 31 # CN7 CN7 CN8B ON2 9 35 4 5 8 31 # CN7 CN7 CN8B ON2 10 36 4 5 8 31 # CN7 CN7 CN8B ON2 11 75 4 5 8 9 # HN7 CN7 CN8B ON2 12 61 5 8 10 11 # CN7B ON6B CN7 CN8B 13 47 5 8 31 27 # CN7B CN7 CN7 CN8B 14 64 5 8 31 33 # CN8B CN7 CN7 ON2 15 65 5 8 31 33 # CN8B CN7 CN7 ON2 16 63 5 8 31 32 # CN8B CN7 CN7 HN7 17 81 6 5 8 10 # HN8 CN8B CN7 ON6B 18 32 6 5 8 31 # CN7 CN7 CN8B HN8 19 74 6 5 8 9 # HN7 CN7 CN8B HN8 20 81 7 5 8 10 # HN8 CN8B CN7 ON6B 21 32 7 5 8 31 # CN7 CN7 CN8B HN8 22 74 7 5 8 9 # HN7 CN7 CN8B HN8 23 31 8 31 27 29 # CN7 CN7 CN7B ON5 24 30 8 31 27 28 # CN7 CN7 CN7B HN7 25 46 8 10 11 13 # CN7 ON6B CN7B NN2 26 45 8 10 11 12 # CN7 ON6B CN7B HN7 27 62 9 8 10 11 # CN7B ON6B CN7 HN7 28 48 9 8 31 27 # CN7B CN7 CN7 HN7 29 70 9 8 31 33 # HN7 CN7 CN7 ON2 30 69 9 8 31 32 # HN7 CN7 CN7 HN7 31 24 10 11 13 22 # CN5 NN2 CN7B ON6B 32 10 10 11 13 16 # CN4 NN2 CN7B ON6B 33 40 10 11 27 31 # CN7 CN7B CN7B ON6B 34 94 10 11 27 29 # ON5 CN7B CN7B ON6B 35 80 10 11 27 28 # HN7 CN7B CN7B ON6B 36 88 10 8 31 33 # ON2 CN7 CN7 ON6B 37 91 10 8 31 33 # ON2 CN7 CN7 ON6B 38 71 10 8 31 32 # HN7 CN7 CN7 ON6B 39 51 11 27 31 33 # CN7B CN7B CN7 ON2 40 53 11 27 31 33 # CN7B CN7B CN7 ON2 41 50 11 27 31 32 # CN7B CN7B CN7 HN7 42 54 11 27 29 30 # CN7B CN7B ON5 HN5 43 55 11 27 29 30 # CN7B CN7B ON5 HN5 44 60 11 13 22 21 # CN7B NN2 CN5 NN3A 45 19 11 13 22 14 # CN5 CN5 NN2 CN7B 46 58 11 13 16 17 # CN7B NN2 CN4 HN3 47 59 11 13 16 15 # CN7B NN2 CN4 NN4 48 23 12 11 13 22 # CN5 NN2 CN7B HN7 49 9 12 11 13 16 # CN4 NN2 CN7B HN7 50 38 12 11 27 31 # CN7 CN7B CN7B HN7 51 79 12 11 27 29 # HN7 CN7B CN7B ON5 52 77 12 11 27 28 # HN7 CN7B CN7B HN7 53 14 13 22 21 19 # CN4 NN3A CN5 NN2 54 1 13 22 14 23 # CN2 CN5 CN5 NN2 55 84 13 22 14 15 # NN2 CN5 CN5 NN4 56 28 13 16 15 14 # CN5 NN4 CN4 NN2 57 39 13 11 27 31 # CN7 CN7B CN7B NN2 58 85 13 11 27 29 # NN2 CN7B CN7B ON5 59 78 13 11 27 28 # HN7 CN7B CN7B NN2 60 16 14 23 24 25 # CN5 CN2 NN1 HN1 61 16 14 23 24 26 # CN5 CN2 NN1 HN1 62 11 14 23 18 19 # CN4 NN3A CN2 CN5 63 6 14 22 13 16 # CN4 NN2 CN5 CN5 64 13 14 22 21 19 # CN4 NN3A CN5 CN5 65 27 14 15 16 17 # CN5 NN4 CN4 HN3 66 21 15 16 13 22 # CN5 NN2 CN4 NN4 67 83 15 14 23 24 # NN1 CN2 CN5 NN4 68 86 15 14 23 18 # NN3A CN2 CN5 NN4 69 87 15 14 22 21 # NN3A CN5 CN5 NN4 70 3 16 15 14 23 # CN2 CN5 NN4 CN4 71 15 16 15 14 22 # CN4 NN4 CN5 CN5 72 8 16 13 11 27 # CN4 NN2 CN7B CN7B 73 7 16 13 22 21 # CN4 NN2 CN5 NN3A 74 20 17 16 13 22 # CN5 NN2 CN4 HN3 75 67 18 23 24 25 # HN1 NN1 CN2 NN3A 76 67 18 23 24 26 # HN1 NN1 CN2 NN3A 77 18 18 23 14 22 # CN5 CN5 CN2 NN3A 78 26 18 19 21 22 # CN5 NN3A CN4 NN3A 79 12 19 18 23 24 # CN4 NN3A CN2 NN1 80 4 20 19 18 23 # CN2 NN3A CN4 HN3 81 25 20 19 21 22 # CN5 NN3A CN4 HN3 82 2 21 22 14 23 # CN2 CN5 CN5 NN3A 83 5 21 19 18 23 # CN2 NN3A CN4 NN3A 84 17 22 14 23 24 # CN5 CN5 CN2 NN1 85 22 22 13 11 27 # CN5 NN2 CN7B CN7B 86 76 28 27 31 33 # HN7 CN7B CN7 ON2 87 72 28 27 31 32 # HN7 CN7 CN7B HN7 88 68 28 27 29 30 # HN5 ON5 CN7B HN7 89 92 29 27 31 33 # ON2 CN7 CN7B ON5 90 73 29 27 31 32 # HN7 CN7 CN7B ON5 91 41 30 29 27 31 # CN7 CN7B ON5 HN5 Improper Coeffs 1 40 0 # CN2 NN3A CN5 NN1 2 6 0 # HN1 HN1 CN2 NN1 Impropers 1 1 23 18 14 24 # CN2 NN3A CN5 NN1 2 2 24 23 25 26 # HN1 HN1 CN2 NN1