1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535
|
global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
AM9 AM9 '"6-(2,6-dimethylphenyl)-2-{[4-(4-met' non-polymer 70 40 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AM9
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
AM9 O1 O O 0.000 0.000 0.000 0.000
AM9 C12 C CR6 0.000 -1.023 -0.646 0.127
AM9 N5 N NR6 0.000 -0.976 -1.938 0.514
AM9 C19 C CR6 0.000 0.265 -2.534 0.770
AM9 C24 C CR6 0.000 0.811 -2.482 2.047
AM9 C25 C CH3 0.000 0.069 -1.785 3.158
AM9 H25B H H 0.000 0.763 -1.389 3.852
AM9 H25A H H 0.000 -0.514 -0.999 2.754
AM9 H25 H H 0.000 -0.564 -2.478 3.648
AM9 C23 C CR16 0.000 2.032 -3.077 2.297
AM9 H23 H H 0.000 2.453 -3.047 3.295
AM9 C22 C CR16 0.000 2.717 -3.711 1.277
AM9 H22 H H 0.000 3.678 -4.171 1.475
AM9 C21 C CR16 0.000 2.179 -3.759 0.004
AM9 H21 H H 0.000 2.717 -4.258 -0.793
AM9 C20 C CR6 0.000 0.955 -3.172 -0.252
AM9 C26 C CH3 0.000 0.369 -3.225 -1.639
AM9 H26B H H 0.000 0.694 -4.107 -2.126
AM9 H26A H H 0.000 -0.688 -3.225 -1.576
AM9 H26 H H 0.000 0.689 -2.379 -2.190
AM9 C11 C CR56 0.000 -2.131 -2.685 0.663
AM9 N6 N NRD5 0.000 -2.274 -3.941 1.028
AM9 C14 C CR56 0.000 -3.591 -4.272 1.043
AM9 C18 C CR16 0.000 -4.282 -5.448 1.349
AM9 H18 H H 0.000 -3.738 -6.336 1.647
AM9 C17 C CR16 0.000 -5.656 -5.473 1.270
AM9 H17 H H 0.000 -6.191 -6.384 1.507
AM9 C16 C CR16 0.000 -6.360 -4.341 0.888
AM9 H16 H H 0.000 -7.441 -4.373 0.829
AM9 C15 C CR16 0.000 -5.692 -3.173 0.582
AM9 H15 H H 0.000 -6.248 -2.292 0.284
AM9 C13 C CR56 0.000 -4.309 -3.130 0.657
AM9 N4 N NR56 0.000 -3.364 -2.142 0.423
AM9 C2 C CR66 0.000 -3.491 -0.825 0.023
AM9 N1 N NRD6 0.000 -4.671 -0.276 -0.215
AM9 C3 C CR66 0.000 -2.332 -0.038 -0.137
AM9 C4 C CR16 0.000 -2.468 1.289 -0.541
AM9 H4 H H 0.000 -1.598 1.921 -0.674
AM9 N2 N NRD6 0.000 -3.686 1.760 -0.757
AM9 C1 C CR6 0.000 -4.756 0.992 -0.597
AM9 N3 N NH1 0.000 -6.004 1.530 -0.843
AM9 HN3 H H 0.000 -6.823 0.940 -0.813
AM9 C5 C CR6 0.000 -6.132 2.895 -1.134
AM9 C10 C CR16 0.000 -5.281 3.815 -0.537
AM9 H10 H H 0.000 -4.521 3.479 0.157
AM9 C9 C CR16 0.000 -5.404 5.160 -0.828
AM9 H9 H H 0.000 -4.734 5.877 -0.370
AM9 C8 C CR6 0.000 -6.386 5.591 -1.710
AM9 C7 C CR16 0.000 -7.241 4.672 -2.302
AM9 H7 H H 0.000 -8.007 5.010 -2.990
AM9 C6 C CR16 0.000 -7.115 3.327 -2.015
AM9 H6 H H 0.000 -7.783 2.610 -2.476
AM9 N7 N NT 0.000 -6.514 6.954 -2.001
AM9 C30 C CH2 0.000 -5.514 7.745 -1.271
AM9 H30 H H 0.000 -4.513 7.381 -1.512
AM9 H30A H H 0.000 -5.686 7.647 -0.197
AM9 C29 C CH2 0.000 -5.636 9.216 -1.677
AM9 H29 H H 0.000 -5.435 9.317 -2.745
AM9 H29A H H 0.000 -4.912 9.810 -1.114
AM9 N8 N NT 0.000 -6.995 9.692 -1.385
AM9 C31 C CH3 0.000 -7.129 11.123 -1.691
AM9 H31B H H 0.000 -6.399 11.669 -1.153
AM9 H31A H H 0.000 -6.990 11.276 -2.730
AM9 H31 H H 0.000 -8.095 11.454 -1.412
AM9 C28 C CH2 0.000 -7.994 8.901 -2.116
AM9 H28 H H 0.000 -7.822 8.999 -3.190
AM9 H28A H H 0.000 -8.995 9.265 -1.874
AM9 C27 C CH2 0.000 -7.873 7.430 -1.710
AM9 H27A H H 0.000 -8.596 6.836 -2.272
AM9 H27 H H 0.000 -8.074 7.329 -0.641
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
AM9 O1 n/a C12 START
AM9 C12 O1 C3 .
AM9 N5 C12 C11 .
AM9 C19 N5 C24 .
AM9 C24 C19 C23 .
AM9 C25 C24 H25 .
AM9 H25B C25 . .
AM9 H25A C25 . .
AM9 H25 C25 . .
AM9 C23 C24 C22 .
AM9 H23 C23 . .
AM9 C22 C23 C21 .
AM9 H22 C22 . .
AM9 C21 C22 C20 .
AM9 H21 C21 . .
AM9 C20 C21 C26 .
AM9 C26 C20 H26 .
AM9 H26B C26 . .
AM9 H26A C26 . .
AM9 H26 C26 . .
AM9 C11 N5 N6 .
AM9 N6 C11 C14 .
AM9 C14 N6 C18 .
AM9 C18 C14 C17 .
AM9 H18 C18 . .
AM9 C17 C18 C16 .
AM9 H17 C17 . .
AM9 C16 C17 C15 .
AM9 H16 C16 . .
AM9 C15 C16 C13 .
AM9 H15 C15 . .
AM9 C13 C15 N4 .
AM9 N4 C13 C2 .
AM9 C2 N4 N1 .
AM9 N1 C2 . .
AM9 C3 C12 C4 .
AM9 C4 C3 N2 .
AM9 H4 C4 . .
AM9 N2 C4 C1 .
AM9 C1 N2 N3 .
AM9 N3 C1 C5 .
AM9 HN3 N3 . .
AM9 C5 N3 C10 .
AM9 C10 C5 C9 .
AM9 H10 C10 . .
AM9 C9 C10 C8 .
AM9 H9 C9 . .
AM9 C8 C9 N7 .
AM9 C7 C8 C6 .
AM9 H7 C7 . .
AM9 C6 C7 H6 .
AM9 H6 C6 . .
AM9 N7 C8 C30 .
AM9 C30 N7 C29 .
AM9 H30 C30 . .
AM9 H30A C30 . .
AM9 C29 C30 N8 .
AM9 H29 C29 . .
AM9 H29A C29 . .
AM9 N8 C29 C28 .
AM9 C31 N8 H31 .
AM9 H31B C31 . .
AM9 H31A C31 . .
AM9 H31 C31 . .
AM9 C28 N8 C27 .
AM9 H28 C28 . .
AM9 H28A C28 . .
AM9 C27 C28 H27 .
AM9 H27A C27 . .
AM9 H27 C27 . END
AM9 C1 N1 . ADD
AM9 C2 C3 . ADD
AM9 C5 C6 . ADD
AM9 N4 C11 . ADD
AM9 C13 C14 . ADD
AM9 C19 C20 . ADD
AM9 N7 C27 . ADD
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
AM9 C1 N2 double 1.350 0.020
AM9 N3 C1 single 1.350 0.020
AM9 C1 N1 single 1.350 0.020
AM9 N1 C2 double 1.350 0.020
AM9 C2 C3 single 1.490 0.020
AM9 C2 N4 single 1.395 0.020
AM9 C4 C3 double 1.390 0.020
AM9 C3 C12 single 1.490 0.020
AM9 N2 C4 single 1.337 0.020
AM9 H4 C4 single 1.083 0.020
AM9 C5 N3 single 1.350 0.020
AM9 HN3 N3 single 1.010 0.020
AM9 C10 C5 double 1.390 0.020
AM9 C5 C6 single 1.390 0.020
AM9 C6 C7 double 1.390 0.020
AM9 H6 C6 single 1.083 0.020
AM9 C7 C8 single 1.390 0.020
AM9 H7 C7 single 1.083 0.020
AM9 C8 C9 double 1.390 0.020
AM9 N7 C8 single 1.405 0.020
AM9 C9 C10 single 1.390 0.020
AM9 H9 C9 single 1.083 0.020
AM9 H10 C10 single 1.083 0.020
AM9 N4 C11 single 1.337 0.020
AM9 N4 C13 single 1.337 0.020
AM9 C11 N5 single 1.337 0.020
AM9 N6 C11 double 1.350 0.020
AM9 N5 C12 single 1.410 0.020
AM9 C19 N5 single 1.410 0.020
AM9 C12 O1 double 1.250 0.020
AM9 C13 C15 single 1.390 0.020
AM9 C13 C14 double 1.490 0.020
AM9 C14 N6 single 1.350 0.020
AM9 C18 C14 single 1.390 0.020
AM9 C15 C16 double 1.390 0.020
AM9 H15 C15 single 1.083 0.020
AM9 C16 C17 single 1.390 0.020
AM9 H16 C16 single 1.083 0.020
AM9 C17 C18 double 1.390 0.020
AM9 H17 C17 single 1.083 0.020
AM9 H18 C18 single 1.083 0.020
AM9 C24 C19 double 1.487 0.020
AM9 C19 C20 single 1.487 0.020
AM9 C26 C20 single 1.506 0.020
AM9 C20 C21 double 1.390 0.020
AM9 C21 C22 single 1.390 0.020
AM9 H21 C21 single 1.083 0.020
AM9 C22 C23 double 1.390 0.020
AM9 H22 C22 single 1.083 0.020
AM9 C23 C24 single 1.390 0.020
AM9 H23 C23 single 1.083 0.020
AM9 C25 C24 single 1.506 0.020
AM9 H25 C25 single 1.059 0.020
AM9 H25A C25 single 1.059 0.020
AM9 H25B C25 single 1.059 0.020
AM9 H26 C26 single 1.059 0.020
AM9 H26A C26 single 1.059 0.020
AM9 H26B C26 single 1.059 0.020
AM9 N7 C27 single 1.469 0.020
AM9 C30 N7 single 1.469 0.020
AM9 C27 C28 single 1.524 0.020
AM9 H27 C27 single 1.092 0.020
AM9 H27A C27 single 1.092 0.020
AM9 C28 N8 single 1.469 0.020
AM9 H28 C28 single 1.092 0.020
AM9 H28A C28 single 1.092 0.020
AM9 C31 N8 single 1.469 0.020
AM9 N8 C29 single 1.469 0.020
AM9 C29 C30 single 1.524 0.020
AM9 H29 C29 single 1.092 0.020
AM9 H29A C29 single 1.092 0.020
AM9 H30 C30 single 1.092 0.020
AM9 H30A C30 single 1.092 0.020
AM9 H31 C31 single 1.059 0.020
AM9 H31A C31 single 1.059 0.020
AM9 H31B C31 single 1.059 0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
AM9 O1 C12 N5 120.000 3.000
AM9 O1 C12 C3 120.000 3.000
AM9 N5 C12 C3 120.000 3.000
AM9 C12 N5 C19 120.000 3.000
AM9 C12 N5 C11 120.000 3.000
AM9 C19 N5 C11 120.000 3.000
AM9 N5 C19 C24 120.000 3.000
AM9 N5 C19 C20 120.000 3.000
AM9 C24 C19 C20 120.000 3.000
AM9 C19 C24 C25 120.000 3.000
AM9 C19 C24 C23 120.000 3.000
AM9 C25 C24 C23 120.000 3.000
AM9 C24 C25 H25B 109.470 3.000
AM9 C24 C25 H25A 109.470 3.000
AM9 C24 C25 H25 109.470 3.000
AM9 H25B C25 H25A 109.470 3.000
AM9 H25B C25 H25 109.470 3.000
AM9 H25A C25 H25 109.470 3.000
AM9 C24 C23 H23 120.000 3.000
AM9 C24 C23 C22 120.000 3.000
AM9 H23 C23 C22 120.000 3.000
AM9 C23 C22 H22 120.000 3.000
AM9 C23 C22 C21 120.000 3.000
AM9 H22 C22 C21 120.000 3.000
AM9 C22 C21 H21 120.000 3.000
AM9 C22 C21 C20 120.000 3.000
AM9 H21 C21 C20 120.000 3.000
AM9 C21 C20 C26 120.000 3.000
AM9 C21 C20 C19 120.000 3.000
AM9 C26 C20 C19 120.000 3.000
AM9 C20 C26 H26B 109.470 3.000
AM9 C20 C26 H26A 109.470 3.000
AM9 C20 C26 H26 109.470 3.000
AM9 H26B C26 H26A 109.470 3.000
AM9 H26B C26 H26 109.470 3.000
AM9 H26A C26 H26 109.470 3.000
AM9 N5 C11 N6 120.000 3.000
AM9 N5 C11 N4 120.000 3.000
AM9 N6 C11 N4 108.000 3.000
AM9 C11 N6 C14 108.000 3.000
AM9 N6 C14 C18 132.000 3.000
AM9 N6 C14 C13 108.000 3.000
AM9 C18 C14 C13 120.000 3.000
AM9 C14 C18 H18 120.000 3.000
AM9 C14 C18 C17 120.000 3.000
AM9 H18 C18 C17 120.000 3.000
AM9 C18 C17 H17 120.000 3.000
AM9 C18 C17 C16 120.000 3.000
AM9 H17 C17 C16 120.000 3.000
AM9 C17 C16 H16 120.000 3.000
AM9 C17 C16 C15 120.000 3.000
AM9 H16 C16 C15 120.000 3.000
AM9 C16 C15 H15 120.000 3.000
AM9 C16 C15 C13 120.000 3.000
AM9 H15 C15 C13 120.000 3.000
AM9 C15 C13 N4 120.000 3.000
AM9 C15 C13 C14 120.000 3.000
AM9 N4 C13 C14 120.000 3.000
AM9 C13 N4 C2 120.000 3.000
AM9 C13 N4 C11 108.000 3.000
AM9 C2 N4 C11 120.000 3.000
AM9 N4 C2 N1 120.000 3.000
AM9 N4 C2 C3 120.000 3.000
AM9 N1 C2 C3 120.000 3.000
AM9 C2 N1 C1 120.000 3.000
AM9 C12 C3 C4 120.000 3.000
AM9 C12 C3 C2 120.000 3.000
AM9 C4 C3 C2 120.000 3.000
AM9 C3 C4 H4 120.000 3.000
AM9 C3 C4 N2 120.000 3.000
AM9 H4 C4 N2 120.000 3.000
AM9 C4 N2 C1 120.000 3.000
AM9 N2 C1 N3 120.000 3.000
AM9 N2 C1 N1 120.000 3.000
AM9 N3 C1 N1 120.000 3.000
AM9 C1 N3 HN3 120.000 3.000
AM9 C1 N3 C5 120.000 3.000
AM9 HN3 N3 C5 120.000 3.000
AM9 N3 C5 C10 120.000 3.000
AM9 N3 C5 C6 120.000 3.000
AM9 C10 C5 C6 120.000 3.000
AM9 C5 C10 H10 120.000 3.000
AM9 C5 C10 C9 120.000 3.000
AM9 H10 C10 C9 120.000 3.000
AM9 C10 C9 H9 120.000 3.000
AM9 C10 C9 C8 120.000 3.000
AM9 H9 C9 C8 120.000 3.000
AM9 C9 C8 C7 120.000 3.000
AM9 C9 C8 N7 120.000 3.000
AM9 C7 C8 N7 120.000 3.000
AM9 C8 C7 H7 120.000 3.000
AM9 C8 C7 C6 120.000 3.000
AM9 H7 C7 C6 120.000 3.000
AM9 C7 C6 H6 120.000 3.000
AM9 C7 C6 C5 120.000 3.000
AM9 H6 C6 C5 120.000 3.000
AM9 C8 N7 C30 109.500 3.000
AM9 C8 N7 C27 109.500 3.000
AM9 C30 N7 C27 109.470 3.000
AM9 N7 C30 H30 109.470 3.000
AM9 N7 C30 H30A 109.470 3.000
AM9 N7 C30 C29 109.470 3.000
AM9 H30 C30 H30A 107.900 3.000
AM9 H30 C30 C29 109.470 3.000
AM9 H30A C30 C29 109.470 3.000
AM9 C30 C29 H29 109.470 3.000
AM9 C30 C29 H29A 109.470 3.000
AM9 C30 C29 N8 109.470 3.000
AM9 H29 C29 H29A 107.900 3.000
AM9 H29 C29 N8 109.470 3.000
AM9 H29A C29 N8 109.470 3.000
AM9 C29 N8 C31 109.470 3.000
AM9 C29 N8 C28 109.470 3.000
AM9 C31 N8 C28 109.470 3.000
AM9 N8 C31 H31B 109.470 3.000
AM9 N8 C31 H31A 109.470 3.000
AM9 N8 C31 H31 109.470 3.000
AM9 H31B C31 H31A 109.470 3.000
AM9 H31B C31 H31 109.470 3.000
AM9 H31A C31 H31 109.470 3.000
AM9 N8 C28 H28 109.470 3.000
AM9 N8 C28 H28A 109.470 3.000
AM9 N8 C28 C27 109.470 3.000
AM9 H28 C28 H28A 107.900 3.000
AM9 H28 C28 C27 109.470 3.000
AM9 H28A C28 C27 109.470 3.000
AM9 C28 C27 H27A 109.470 3.000
AM9 C28 C27 H27 109.470 3.000
AM9 C28 C27 N7 109.470 3.000
AM9 H27A C27 H27 107.900 3.000
AM9 H27A C27 N7 109.470 3.000
AM9 H27 C27 N7 109.470 3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
AM9 CONST_1 O1 C12 N5 C11 180.000 0.000 0
AM9 CONST_2 C12 N5 C19 C24 0.000 0.000 0
AM9 CONST_3 N5 C19 C20 C21 180.000 0.000 0
AM9 CONST_4 N5 C19 C24 C23 180.000 0.000 0
AM9 var_1 C19 C24 C25 H25 89.972 20.000 1
AM9 CONST_5 C19 C24 C23 C22 0.000 0.000 0
AM9 CONST_6 C24 C23 C22 C21 0.000 0.000 0
AM9 CONST_7 C23 C22 C21 C20 0.000 0.000 0
AM9 CONST_8 C22 C21 C20 C26 180.000 0.000 0
AM9 var_2 C21 C20 C26 H26 -90.097 20.000 1
AM9 CONST_9 C12 N5 C11 N6 180.000 0.000 0
AM9 CONST_10 N5 C11 N6 C14 180.000 0.000 0
AM9 CONST_11 C11 N6 C14 C18 180.000 0.000 0
AM9 CONST_12 N6 C14 C18 C17 180.000 0.000 0
AM9 CONST_13 C14 C18 C17 C16 0.000 0.000 0
AM9 CONST_14 C18 C17 C16 C15 0.000 0.000 0
AM9 CONST_15 C17 C16 C15 C13 0.000 0.000 0
AM9 CONST_16 C16 C15 C13 N4 180.000 0.000 0
AM9 CONST_17 C15 C13 C14 N6 180.000 0.000 0
AM9 CONST_18 C15 C13 N4 C2 0.000 0.000 0
AM9 CONST_19 C13 N4 C11 N5 180.000 0.000 0
AM9 CONST_20 C13 N4 C2 N1 0.000 0.000 0
AM9 CONST_21 N4 C2 C3 C12 0.000 0.000 0
AM9 CONST_22 N4 C2 N1 C1 180.000 0.000 0
AM9 CONST_23 O1 C12 C3 C4 0.000 0.000 0
AM9 CONST_24 C12 C3 C4 N2 180.000 0.000 0
AM9 CONST_25 C3 C4 N2 C1 0.000 0.000 0
AM9 CONST_26 C4 N2 C1 N3 180.000 0.000 0
AM9 CONST_27 N2 C1 N1 C2 0.000 0.000 0
AM9 var_3 N2 C1 N3 C5 -5.871 20.000 1
AM9 var_4 C1 N3 C5 C10 -34.029 20.000 1
AM9 CONST_28 N3 C5 C6 C7 180.000 0.000 0
AM9 CONST_29 N3 C5 C10 C9 180.000 0.000 0
AM9 CONST_30 C5 C10 C9 C8 0.000 0.000 0
AM9 CONST_31 C10 C9 C8 N7 180.000 0.000 0
AM9 CONST_32 C9 C8 C7 C6 0.000 0.000 0
AM9 CONST_33 C8 C7 C6 C5 0.000 0.000 0
AM9 var_5 C9 C8 N7 C30 -0.034 20.000 1
AM9 var_6 C8 N7 C27 C28 180.000 20.000 1
AM9 var_7 C8 N7 C30 C29 180.000 20.000 1
AM9 var_8 N7 C30 C29 N8 60.000 20.000 3
AM9 var_9 C30 C29 N8 C28 -60.000 20.000 1
AM9 var_10 C29 N8 C31 H31 -176.209 20.000 1
AM9 var_11 C29 N8 C28 C27 60.000 20.000 1
AM9 var_12 N8 C28 C27 N7 -60.000 20.000 3
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
AM9 chir_01 N7 C8 C27 C30 negativ
AM9 chir_02 N8 C28 C29 C31 negativ
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
AM9 plan-1 C1 0.020
AM9 plan-1 N1 0.020
AM9 plan-1 N2 0.020
AM9 plan-1 N3 0.020
AM9 plan-1 C4 0.020
AM9 plan-1 C2 0.020
AM9 plan-1 C3 0.020
AM9 plan-1 N4 0.020
AM9 plan-1 N5 0.020
AM9 plan-1 C12 0.020
AM9 plan-1 H4 0.020
AM9 plan-1 C11 0.020
AM9 plan-1 C13 0.020
AM9 plan-1 N6 0.020
AM9 plan-1 C19 0.020
AM9 plan-1 O1 0.020
AM9 plan-1 C14 0.020
AM9 plan-1 C15 0.020
AM9 plan-1 C16 0.020
AM9 plan-1 C17 0.020
AM9 plan-1 C18 0.020
AM9 plan-1 H15 0.020
AM9 plan-1 H16 0.020
AM9 plan-1 H17 0.020
AM9 plan-1 H18 0.020
AM9 plan-1 HN3 0.020
AM9 plan-2 N3 0.020
AM9 plan-2 C1 0.020
AM9 plan-2 C5 0.020
AM9 plan-2 HN3 0.020
AM9 plan-3 C5 0.020
AM9 plan-3 N3 0.020
AM9 plan-3 C6 0.020
AM9 plan-3 C10 0.020
AM9 plan-3 C7 0.020
AM9 plan-3 C8 0.020
AM9 plan-3 C9 0.020
AM9 plan-3 H6 0.020
AM9 plan-3 H7 0.020
AM9 plan-3 N7 0.020
AM9 plan-3 H9 0.020
AM9 plan-3 H10 0.020
AM9 plan-3 HN3 0.020
AM9 plan-4 C19 0.020
AM9 plan-4 N5 0.020
AM9 plan-4 C20 0.020
AM9 plan-4 C24 0.020
AM9 plan-4 C21 0.020
AM9 plan-4 C22 0.020
AM9 plan-4 C23 0.020
AM9 plan-4 C26 0.020
AM9 plan-4 H21 0.020
AM9 plan-4 H22 0.020
AM9 plan-4 H23 0.020
AM9 plan-4 C25 0.020
# ------------------------------------------------------
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