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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559
|
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
GDM GDM 'GELDANAMYCIN ' non-polymer 80 40 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GDM
#
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
GDM O9 O O 0.000 0.000 0.000 0.000
GDM C21 C CR6 0.000 0.893 0.748 -0.345
GDM C20 C CR6 0.000 1.779 1.388 0.666
GDM N1 N NH1 0.000 1.497 1.217 2.010
GDM HN1 H H 0.000 2.241 1.186 2.693
GDM C19 C CR16 0.000 2.855 2.088 0.263
GDM H19 H H 0.000 3.529 2.513 0.996
GDM C18 C CR6 0.000 3.117 2.278 -1.164
GDM O8 O O 0.000 4.099 2.897 -1.527
GDM C17 C CR6 0.000 2.182 1.716 -2.175
GDM O7 O O2 0.000 2.406 1.936 -3.490
GDM C29 C CH3 0.000 2.216 3.334 -3.714
GDM H293 H H 0.000 1.212 3.593 -3.499
GDM H292 H H 0.000 2.865 3.884 -3.082
GDM H291 H H 0.000 2.431 3.562 -4.725
GDM C16 C CR6 0.000 1.119 0.989 -1.775
GDM C15 C CH2 0.000 0.163 0.402 -2.785
GDM H151 H H 0.000 0.260 -0.686 -2.790
GDM H152 H H 0.000 0.397 0.791 -3.778
GDM C14 C CH1 0.000 -1.272 0.788 -2.408
GDM H14 H H 0.000 -1.273 1.284 -1.427
GDM C28 C CH3 0.000 -1.821 1.748 -3.469
GDM H283 H H 0.000 -1.818 1.271 -4.415
GDM H282 H H 0.000 -2.813 2.023 -3.218
GDM H281 H H 0.000 -1.215 2.616 -3.510
GDM C13 C CH2 0.000 -2.148 -0.461 -2.351
GDM H131 H H 0.000 -1.615 -1.241 -1.805
GDM H132 H H 0.000 -2.344 -0.801 -3.370
GDM C12 C CH1 0.000 -3.474 -0.158 -1.649
GDM H12 H H 0.000 -4.108 0.449 -2.310
GDM O6 O O2 0.000 -3.227 0.557 -0.437
GDM C27 C CH3 0.000 -3.891 1.815 -0.558
GDM H273 H H 0.000 -3.438 2.381 -1.330
GDM H272 H H 0.000 -4.912 1.656 -0.791
GDM H271 H H 0.000 -3.817 2.344 0.357
GDM C11 C CH1 0.000 -4.185 -1.474 -1.327
GDM H11 H H 0.000 -3.494 -2.146 -0.800
GDM O5 O OH1 0.000 -4.620 -2.089 -2.541
GDM HO5 H H 0.000 -5.072 -2.919 -2.337
GDM C10 C CH1 0.000 -5.405 -1.190 -0.439
GDM H10 H H 0.000 -5.734 -0.151 -0.577
GDM C26 C CH3 0.000 -6.532 -2.150 -0.838
GDM H263 H H 0.000 -6.795 -1.987 -1.851
GDM H262 H H 0.000 -6.206 -3.151 -0.716
GDM H261 H H 0.000 -7.378 -1.979 -0.223
GDM C9 C C1 0.000 -5.030 -1.421 0.998
GDM H9 H H 0.000 -4.222 -2.101 1.210
GDM C8 C C 0.000 -5.630 -0.842 2.004
GDM C25 C CH3 0.000 -6.769 0.120 1.789
GDM H253 H H 0.000 -7.639 -0.247 2.271
GDM H252 H H 0.000 -6.516 1.066 2.193
GDM H251 H H 0.000 -6.958 0.220 0.751
GDM C7 C CH1 0.000 -5.174 -1.149 3.411
GDM H7 H H 0.000 -4.499 -2.016 3.393
GDM O3 O O2 0.000 -6.328 -1.457 4.234
GDM C24 C C 0.000 -6.771 -2.725 4.327
GDM N2 N NH2 0.000 -7.844 -3.010 5.091
GDM HN22 H H 0.000 -8.320 -2.274 5.598
GDM HN21 H H 0.000 -8.181 -3.963 5.163
GDM O4 O O 0.000 -6.203 -3.612 3.722
GDM C6 C CH1 0.000 -4.435 0.055 3.998
GDM H6 H H 0.000 -3.871 0.564 3.204
GDM O2 O O2 0.000 -5.392 0.958 4.562
GDM C23 C CH3 0.000 -4.844 2.272 4.437
GDM H233 H H 0.000 -3.925 2.324 4.961
GDM H232 H H 0.000 -4.679 2.491 3.414
GDM H231 H H 0.000 -5.522 2.978 4.843
GDM C5 C C1 0.000 -3.492 -0.387 5.083
GDM H5 H H 0.000 -3.897 -0.839 5.972
GDM C4 C C1 0.000 -2.168 -0.236 4.981
GDM H4 H H 0.000 -1.534 -0.571 5.784
GDM C3 C C1 0.000 -1.570 0.371 3.803
GDM H3 H H 0.000 -2.222 0.773 3.046
GDM C2 C C 0.000 -0.233 0.455 3.611
GDM C22 C CH3 0.000 0.742 -0.088 4.616
GDM H223 H H 0.000 1.339 -0.834 4.160
GDM H222 H H 0.000 1.362 0.696 4.965
GDM H221 H H 0.000 0.212 -0.508 5.431
GDM C1 C C 0.000 0.224 1.094 2.385
GDM O1 O O 0.000 -0.641 1.540 1.653
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
GDM O9 n/a C21 START
GDM C21 O9 C16 .
GDM C20 C21 C19 .
GDM N1 C20 HN1 .
GDM HN1 N1 . .
GDM C19 C20 C18 .
GDM H19 C19 . .
GDM C18 C19 C17 .
GDM O8 C18 . .
GDM C17 C18 O7 .
GDM O7 C17 C29 .
GDM C29 O7 H291 .
GDM H293 C29 . .
GDM H292 C29 . .
GDM H291 C29 . .
GDM C16 C21 C15 .
GDM C15 C16 C14 .
GDM H151 C15 . .
GDM H152 C15 . .
GDM C14 C15 C13 .
GDM H14 C14 . .
GDM C28 C14 H281 .
GDM H283 C28 . .
GDM H282 C28 . .
GDM H281 C28 . .
GDM C13 C14 C12 .
GDM H131 C13 . .
GDM H132 C13 . .
GDM C12 C13 C11 .
GDM H12 C12 . .
GDM O6 C12 C27 .
GDM C27 O6 H271 .
GDM H273 C27 . .
GDM H272 C27 . .
GDM H271 C27 . .
GDM C11 C12 C10 .
GDM H11 C11 . .
GDM O5 C11 HO5 .
GDM HO5 O5 . .
GDM C10 C11 C9 .
GDM H10 C10 . .
GDM C26 C10 H261 .
GDM H263 C26 . .
GDM H262 C26 . .
GDM H261 C26 . .
GDM C9 C10 C8 .
GDM H9 C9 . .
GDM C8 C9 C7 .
GDM C25 C8 H251 .
GDM H253 C25 . .
GDM H252 C25 . .
GDM H251 C25 . .
GDM C7 C8 C6 .
GDM H7 C7 . .
GDM O3 C7 C24 .
GDM C24 O3 O4 .
GDM N2 C24 HN21 .
GDM HN22 N2 . .
GDM HN21 N2 . .
GDM O4 C24 . .
GDM C6 C7 C5 .
GDM H6 C6 . .
GDM O2 C6 C23 .
GDM C23 O2 H231 .
GDM H233 C23 . .
GDM H232 C23 . .
GDM H231 C23 . .
GDM C5 C6 C4 .
GDM H5 C5 . .
GDM C4 C5 C3 .
GDM H4 C4 . .
GDM C3 C4 C2 .
GDM H3 C3 . .
GDM C2 C3 C1 .
GDM C22 C2 H221 .
GDM H223 C22 . .
GDM H222 C22 . .
GDM H221 C22 . .
GDM C1 C2 O1 .
GDM O1 C1 . END
GDM N1 C1 . ADD
GDM C16 C17 . 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
GDM O1 C1 double 1.220 0.020
GDM O2 C6 single 1.426 0.020
GDM C23 O2 single 1.426 0.020
GDM O3 C7 single 1.426 0.020
GDM C24 O3 single 1.454 0.020
GDM O4 C24 double 1.220 0.020
GDM O5 C11 single 1.432 0.020
GDM HO5 O5 single 0.967 0.020
GDM O6 C12 single 1.426 0.020
GDM C27 O6 single 1.426 0.020
GDM O7 C17 single 1.370 0.020
GDM C29 O7 single 1.426 0.020
GDM O8 C18 double 1.250 0.020
GDM C21 O9 double 1.250 0.020
GDM N1 C1 single 1.330 0.020
GDM N1 C20 single 1.350 0.020
GDM HN1 N1 single 1.010 0.020
GDM N2 C24 single 1.332 0.020
GDM HN21 N2 single 1.010 0.020
GDM HN22 N2 single 1.010 0.020
GDM C1 C2 single 1.460 0.020
GDM C2 C3 double 1.340 0.020
GDM C22 C2 single 1.500 0.020
GDM C3 C4 single 1.460 0.020
GDM H3 C3 single 1.077 0.020
GDM C4 C5 double 1.330 0.020
GDM H4 C4 single 1.077 0.020
GDM C5 C6 single 1.510 0.020
GDM H5 C5 single 1.077 0.020
GDM C6 C7 single 1.524 0.020
GDM H6 C6 single 1.099 0.020
GDM C7 C8 single 1.500 0.020
GDM H7 C7 single 1.099 0.020
GDM C8 C9 double 1.340 0.020
GDM C25 C8 single 1.500 0.020
GDM C9 C10 single 1.510 0.020
GDM H9 C9 single 1.077 0.020
GDM C10 C11 single 1.524 0.020
GDM C26 C10 single 1.524 0.020
GDM H10 C10 single 1.099 0.020
GDM C11 C12 single 1.524 0.020
GDM H11 C11 single 1.099 0.020
GDM C12 C13 single 1.524 0.020
GDM H12 C12 single 1.099 0.020
GDM C13 C14 single 1.524 0.020
GDM H131 C13 single 1.092 0.020
GDM H132 C13 single 1.092 0.020
GDM C14 C15 single 1.524 0.020
GDM C28 C14 single 1.524 0.020
GDM H14 C14 single 1.099 0.020
GDM C15 C16 single 1.511 0.020
GDM H151 C15 single 1.092 0.020
GDM H152 C15 single 1.092 0.020
GDM C16 C17 double 1.487 0.020
GDM C16 C21 single 1.487 0.020
GDM C17 C18 single 1.487 0.020
GDM C18 C19 single 1.390 0.020
GDM C19 C20 double 1.390 0.020
GDM H19 C19 single 1.083 0.020
GDM C20 C21 single 1.487 0.020
GDM H221 C22 single 1.059 0.020
GDM H222 C22 single 1.059 0.020
GDM H223 C22 single 1.059 0.020
GDM H231 C23 single 1.059 0.020
GDM H232 C23 single 1.059 0.020
GDM H233 C23 single 1.059 0.020
GDM H251 C25 single 1.059 0.020
GDM H252 C25 single 1.059 0.020
GDM H253 C25 single 1.059 0.020
GDM H261 C26 single 1.059 0.020
GDM H262 C26 single 1.059 0.020
GDM H263 C26 single 1.059 0.020
GDM H271 C27 single 1.059 0.020
GDM H272 C27 single 1.059 0.020
GDM H273 C27 single 1.059 0.020
GDM H281 C28 single 1.059 0.020
GDM H282 C28 single 1.059 0.020
GDM H283 C28 single 1.059 0.020
GDM H291 C29 single 1.059 0.020
GDM H292 C29 single 1.059 0.020
GDM H293 C29 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
GDM O9 C21 C20 120.000 3.000
GDM O9 C21 C16 120.000 3.000
GDM C20 C21 C16 120.000 3.000
GDM C21 C20 N1 120.000 3.000
GDM C21 C20 C19 120.000 3.000
GDM N1 C20 C19 120.000 3.000
GDM C20 N1 HN1 120.000 3.000
GDM C20 N1 C1 120.000 3.000
GDM HN1 N1 C1 120.000 3.000
GDM C20 C19 H19 120.000 3.000
GDM C20 C19 C18 120.000 3.000
GDM H19 C19 C18 120.000 3.000
GDM C19 C18 O8 120.000 3.000
GDM C19 C18 C17 120.000 3.000
GDM O8 C18 C17 120.000 3.000
GDM C18 C17 O7 120.000 3.000
GDM C18 C17 C16 120.000 3.000
GDM O7 C17 C16 120.000 3.000
GDM C17 O7 C29 120.000 3.000
GDM O7 C29 H293 109.470 3.000
GDM O7 C29 H292 109.470 3.000
GDM O7 C29 H291 109.470 3.000
GDM H293 C29 H292 109.470 3.000
GDM H293 C29 H291 109.470 3.000
GDM H292 C29 H291 109.470 3.000
GDM C21 C16 C15 120.000 3.000
GDM C21 C16 C17 120.000 3.000
GDM C15 C16 C17 120.000 3.000
GDM C16 C15 H151 109.470 3.000
GDM C16 C15 H152 109.470 3.000
GDM C16 C15 C14 109.470 3.000
GDM H151 C15 H152 107.900 3.000
GDM H151 C15 C14 109.470 3.000
GDM H152 C15 C14 109.470 3.000
GDM C15 C14 H14 108.340 3.000
GDM C15 C14 C28 111.000 3.000
GDM C15 C14 C13 109.470 3.000
GDM H14 C14 C28 108.340 3.000
GDM H14 C14 C13 108.340 3.000
GDM C28 C14 C13 111.000 3.000
GDM C14 C28 H283 109.470 3.000
GDM C14 C28 H282 109.470 3.000
GDM C14 C28 H281 109.470 3.000
GDM H283 C28 H282 109.470 3.000
GDM H283 C28 H281 109.470 3.000
GDM H282 C28 H281 109.470 3.000
GDM C14 C13 H131 109.470 3.000
GDM C14 C13 H132 109.470 3.000
GDM C14 C13 C12 111.000 3.000
GDM H131 C13 H132 107.900 3.000
GDM H131 C13 C12 109.470 3.000
GDM H132 C13 C12 109.470 3.000
GDM C13 C12 H12 108.340 3.000
GDM C13 C12 O6 109.470 3.000
GDM C13 C12 C11 111.000 3.000
GDM H12 C12 O6 109.470 3.000
GDM H12 C12 C11 108.340 3.000
GDM O6 C12 C11 109.470 3.000
GDM C12 O6 C27 111.800 3.000
GDM O6 C27 H273 109.470 3.000
GDM O6 C27 H272 109.470 3.000
GDM O6 C27 H271 109.470 3.000
GDM H273 C27 H272 109.470 3.000
GDM H273 C27 H271 109.470 3.000
GDM H272 C27 H271 109.470 3.000
GDM C12 C11 H11 108.340 3.000
GDM C12 C11 O5 109.470 3.000
GDM C12 C11 C10 111.000 3.000
GDM H11 C11 O5 109.470 3.000
GDM H11 C11 C10 108.340 3.000
GDM O5 C11 C10 109.470 3.000
GDM C11 O5 HO5 109.470 3.000
GDM C11 C10 H10 108.340 3.000
GDM C11 C10 C26 111.000 3.000
GDM C11 C10 C9 109.470 3.000
GDM H10 C10 C26 108.340 3.000
GDM H10 C10 C9 108.810 3.000
GDM C26 C10 C9 109.470 3.000
GDM C10 C26 H263 109.470 3.000
GDM C10 C26 H262 109.470 3.000
GDM C10 C26 H261 109.470 3.000
GDM H263 C26 H262 109.470 3.000
GDM H263 C26 H261 109.470 3.000
GDM H262 C26 H261 109.470 3.000
GDM C10 C9 H9 120.000 3.000
GDM C10 C9 C8 120.500 3.000
GDM H9 C9 C8 120.000 3.000
GDM C9 C8 C25 120.000 3.000
GDM C9 C8 C7 120.000 3.000
GDM C25 C8 C7 120.000 3.000
GDM C8 C25 H253 109.470 3.000
GDM C8 C25 H252 109.470 3.000
GDM C8 C25 H251 109.470 3.000
GDM H253 C25 H252 109.470 3.000
GDM H253 C25 H251 109.470 3.000
GDM H252 C25 H251 109.470 3.000
GDM C8 C7 H7 108.810 3.000
GDM C8 C7 O3 109.470 3.000
GDM C8 C7 C6 109.470 3.000
GDM H7 C7 O3 109.470 3.000
GDM H7 C7 C6 108.340 3.000
GDM O3 C7 C6 109.470 3.000
GDM C7 O3 C24 111.800 3.000
GDM O3 C24 N2 120.000 3.000
GDM O3 C24 O4 119.000 3.000
GDM N2 C24 O4 123.000 3.000
GDM C24 N2 HN22 120.000 3.000
GDM C24 N2 HN21 120.000 3.000
GDM HN22 N2 HN21 120.000 3.000
GDM C7 C6 H6 108.340 3.000
GDM C7 C6 O2 109.470 3.000
GDM C7 C6 C5 109.470 3.000
GDM H6 C6 O2 109.470 3.000
GDM H6 C6 C5 108.810 3.000
GDM O2 C6 C5 109.500 3.000
GDM C6 O2 C23 111.800 3.000
GDM O2 C23 H233 109.470 3.000
GDM O2 C23 H232 109.470 3.000
GDM O2 C23 H231 109.470 3.000
GDM H233 C23 H232 109.470 3.000
GDM H233 C23 H231 109.470 3.000
GDM H232 C23 H231 109.470 3.000
GDM C6 C5 H5 120.000 3.000
GDM C6 C5 C4 120.000 3.000
GDM H5 C5 C4 120.000 3.000
GDM C5 C4 H4 120.000 3.000
GDM C5 C4 C3 120.000 3.000
GDM H4 C4 C3 120.000 3.000
GDM C4 C3 H3 120.000 3.000
GDM C4 C3 C2 120.000 3.000
GDM H3 C3 C2 120.000 3.000
GDM C3 C2 C22 120.000 3.000
GDM C3 C2 C1 120.000 3.000
GDM C22 C2 C1 120.000 3.000
GDM C2 C22 H223 109.470 3.000
GDM C2 C22 H222 109.470 3.000
GDM C2 C22 H221 109.470 3.000
GDM H223 C22 H222 109.470 3.000
GDM H223 C22 H221 109.470 3.000
GDM H222 C22 H221 109.470 3.000
GDM C2 C1 O1 120.500 3.000
GDM C2 C1 N1 120.000 3.000
GDM O1 C1 N1 123.000 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
GDM CONST_1 O9 C21 C20 C19 180.000 0.000 0
GDM var_1 C21 C20 N1 C1 -32.201 20.000 1
GDM CONST_2 C20 N1 C1 C2 180.000 0.000 0
GDM CONST_3 C21 C20 C19 C18 0.000 0.000 0
GDM CONST_4 C20 C19 C18 C17 0.000 0.000 0
GDM CONST_5 C19 C18 C17 O7 180.000 0.000 0
GDM var_2 C18 C17 O7 C29 -67.121 20.000 1
GDM var_3 C17 O7 C29 H291 177.081 20.000 1
GDM CONST_6 O9 C21 C16 C15 0.000 0.000 0
GDM CONST_7 C21 C16 C17 C18 0.000 0.000 0
GDM var_4 C21 C16 C15 C14 52.170 20.000 2
GDM var_5 C16 C15 C14 C13 -127.819 20.000 3
GDM var_6 C15 C14 C28 H281 -59.911 20.000 3
GDM var_7 C15 C14 C13 C12 165.893 20.000 3
GDM var_8 C14 C13 C12 C11 -167.308 20.000 3
GDM var_9 C13 C12 O6 C27 119.236 20.000 1
GDM var_10 C12 O6 C27 H271 174.464 20.000 1
GDM var_11 C13 C12 C11 C10 171.522 20.000 3
GDM var_12 C12 C11 O5 HO5 -179.800 20.000 1
GDM var_13 C12 C11 C10 C9 -97.014 20.000 3
GDM var_14 C11 C10 C26 H261 179.076 20.000 3
GDM var_15 C11 C10 C9 C8 154.634 20.000 1
GDM CONST_8 C10 C9 C8 C7 179.828 0.000 0
GDM var_16 C9 C8 C25 H251 -0.227 20.000 1
GDM var_17 C9 C8 C7 C6 108.089 20.000 3
GDM var_18 C8 C7 O3 C24 89.271 20.000 1
GDM var_19 C7 O3 C24 O4 0.146 20.000 1
GDM CONST_9 O3 C24 N2 HN21 180.000 0.000 0
GDM var_20 C8 C7 C6 C5 -155.528 20.000 3
GDM var_21 C7 C6 O2 C23 -149.657 20.000 1
GDM var_22 C6 O2 C23 H231 179.997 20.000 1
GDM var_23 C7 C6 C5 C4 116.341 20.000 1
GDM CONST_10 C6 C5 C4 C3 0.143 0.000 0
GDM var_24 C5 C4 C3 C2 -175.004 20.000 1
GDM CONST_11 C4 C3 C2 C1 -179.829 0.000 0
GDM var_25 C3 C2 C22 H221 -0.158 20.000 1
GDM var_26 C3 C2 C1 O1 2.351 20.000 1
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
GDM chir_01 C6 O2 C5 C7 negativ
GDM chir_02 C7 O3 C6 C8 positiv
GDM chir_03 C10 C9 C11 C26 negativ
GDM chir_04 C11 O5 C10 C12 positiv
GDM chir_05 C12 O6 C11 C13 positiv
GDM chir_06 C14 C13 C15 C28 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
GDM plan-1 N1 0.020
GDM plan-1 C1 0.020
GDM plan-1 C20 0.020
GDM plan-1 HN1 0.020
GDM plan-2 N2 0.020
GDM plan-2 C24 0.020
GDM plan-2 HN21 0.020
GDM plan-2 HN22 0.020
GDM plan-3 C1 0.020
GDM plan-3 O1 0.020
GDM plan-3 N1 0.020
GDM plan-3 C2 0.020
GDM plan-3 HN1 0.020
GDM plan-4 C2 0.020
GDM plan-4 C1 0.020
GDM plan-4 C3 0.020
GDM plan-4 C22 0.020
GDM plan-4 C4 0.020
GDM plan-4 H3 0.020
GDM plan-4 H4 0.020
GDM plan-5 C4 0.020
GDM plan-5 C3 0.020
GDM plan-5 C5 0.020
GDM plan-5 H4 0.020
GDM plan-5 C6 0.020
GDM plan-5 H5 0.020
GDM plan-5 H3 0.020
GDM plan-6 C8 0.020
GDM plan-6 C7 0.020
GDM plan-6 C9 0.020
GDM plan-6 C25 0.020
GDM plan-6 C10 0.020
GDM plan-6 H9 0.020
GDM plan-7 C16 0.020
GDM plan-7 C15 0.020
GDM plan-7 C17 0.020
GDM plan-7 C21 0.020
GDM plan-7 C18 0.020
GDM plan-7 C19 0.020
GDM plan-7 C20 0.020
GDM plan-7 O7 0.020
GDM plan-7 O8 0.020
GDM plan-7 H19 0.020
GDM plan-7 N1 0.020
GDM plan-7 O9 0.020
GDM plan-7 HN1 0.020
GDM plan-8 C24 0.020
GDM plan-8 O3 0.020
GDM plan-8 O4 0.020
GDM plan-8 N2 0.020
GDM plan-8 HN22 0.020
GDM plan-8 HN21 0.020
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