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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560
|
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
IOG IOG 'N-[(1R)-3-(4-HYDROXYPHENYL)-1-METHYL' non-polymer 78 39 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IOG
#
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
IOG O14 O O 0.000 0.000 0.000 0.000
IOG C13 C C 0.000 -0.516 -0.718 -0.852
IOG N12 N NH1 0.000 0.170 -1.360 -1.874
IOG HN12 H H 0.000 -0.351 -1.929 -2.526
IOG C10 C CH1 0.000 1.600 -1.245 -2.042
IOG H10 H H 0.000 2.055 -1.110 -1.051
IOG C11 C CH3 0.000 1.922 -0.018 -2.890
IOG H113 H H 0.000 1.465 0.837 -2.463
IOG H112 H H 0.000 2.971 0.123 -2.925
IOG H111 H H 0.000 1.553 -0.161 -3.873
IOG C9 C CH2 0.000 2.191 -2.514 -2.678
IOG H91 H H 0.000 3.260 -2.334 -2.809
IOG H92 H H 0.000 1.720 -2.627 -3.657
IOG C8 C CH2 0.000 1.982 -3.795 -1.856
IOG H81 H H 0.000 0.905 -3.954 -1.775
IOG H82 H H 0.000 2.398 -3.612 -0.862
IOG C1 C CR6 0.000 2.629 -5.018 -2.455
IOG C7 C CR16 0.000 3.933 -5.339 -2.109
IOG H7 H H 0.000 4.483 -4.716 -1.414
IOG C6 C CR16 0.000 4.530 -6.471 -2.664
IOG H6 H H 0.000 5.548 -6.730 -2.400
IOG C4 C CR6 0.000 3.817 -7.268 -3.558
IOG O5 O OH1 0.000 4.399 -8.374 -4.097
IOG HO5 H H 0.000 3.787 -9.121 -4.041
IOG C3 C CR16 0.000 2.506 -6.935 -3.898
IOG H3 H H 0.000 1.952 -7.554 -4.592
IOG C2 C CR16 0.000 1.909 -5.803 -3.343
IOG H2 H H 0.000 0.892 -5.539 -3.604
IOG C15 C CH2 0.000 -2.018 -0.995 -0.895
IOG H151 H H 0.000 -2.145 -2.005 -1.290
IOG H152 H H 0.000 -2.456 -0.276 -1.590
IOG C16 C CR5 0.000 -2.693 -0.889 0.418
IOG C24 C CR56 0.000 -3.275 0.287 0.965
IOG C19 C CR56 0.000 -3.801 -0.057 2.212
IOG N18 N NR15 0.000 -3.543 -1.396 2.404
IOG HN18 H H 0.000 -3.818 -1.940 3.247
IOG C17 C CR5 0.000 -2.873 -1.907 1.326
IOG C25 C CR6 0.000 -2.480 -3.296 1.268
IOG C30 C CR16 0.000 -3.345 -4.243 0.720
IOG H30 H H 0.000 -4.311 -3.937 0.338
IOG C29 C CR16 0.000 -2.964 -5.583 0.664
IOG H29 H H 0.000 -3.635 -6.319 0.237
IOG C28 C CR16 0.000 -1.720 -5.977 1.158
IOG H28 H H 0.000 -1.426 -7.018 1.116
IOG C27 C CR16 0.000 -0.856 -5.029 1.705
IOG H27 H H 0.000 0.111 -5.334 2.087
IOG C26 C CR16 0.000 -1.236 -3.688 1.761
IOG H26 H H 0.000 -0.566 -2.952 2.187
IOG C23 C CR16 0.000 -3.404 1.618 0.519
IOG H23 H H 0.000 -3.005 1.915 -0.443
IOG C22 C CR16 0.000 -4.054 2.552 1.334
IOG H22 H H 0.000 -4.159 3.576 1.000
IOG C21 C CR6 0.000 -4.567 2.174 2.571
IOG C20 C CR16 0.000 -4.453 0.865 3.038
IOG H20 H H 0.000 -4.854 0.574 4.001
IOG O31 O O2 0.000 -5.197 3.108 3.349
IOG C32 C CH2 0.000 -5.120 2.927 4.757
IOG H321 H H 0.000 -4.182 2.428 5.008
IOG H322 H H 0.000 -5.959 2.314 5.092
IOG C33 C CH2 0.000 -5.173 4.280 5.442
IOG H331 H H 0.000 -6.099 4.790 5.166
IOG H332 H H 0.000 -4.319 4.882 5.124
IOG N34 N NT 0.000 -5.130 4.098 6.892
IOG C39 C CH2 0.000 -5.300 5.386 7.578
IOG H391 H H 0.000 -6.247 5.828 7.259
IOG H392 H H 0.000 -4.478 6.045 7.291
IOG C38 C CH2 0.000 -5.307 5.207 9.097
IOG H381 H H 0.000 -6.184 4.619 9.373
IOG H382 H H 0.000 -5.370 6.193 9.562
IOG C37 C CH2 0.000 -4.045 4.498 9.577
IOG H371 H H 0.000 -4.148 4.273 10.641
IOG H372 H H 0.000 -3.188 5.157 9.427
IOG C36 C CH2 0.000 -3.835 3.203 8.801
IOG H361 H H 0.000 -4.623 2.500 9.079
IOG H362 H H 0.000 -2.864 2.787 9.078
IOG C35 C CH2 0.000 -3.875 3.446 7.291
IOG H352 H H 0.000 -3.786 2.484 6.781
IOG H351 H H 0.000 -3.030 4.081 7.018
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
IOG O14 n/a C13 START
IOG C13 O14 C15 .
IOG N12 C13 C10 .
IOG HN12 N12 . .
IOG C10 N12 C9 .
IOG H10 C10 . .
IOG C11 C10 H111 .
IOG H113 C11 . .
IOG H112 C11 . .
IOG H111 C11 . .
IOG C9 C10 C8 .
IOG H91 C9 . .
IOG H92 C9 . .
IOG C8 C9 C1 .
IOG H81 C8 . .
IOG H82 C8 . .
IOG C1 C8 C7 .
IOG C7 C1 C6 .
IOG H7 C7 . .
IOG C6 C7 C4 .
IOG H6 C6 . .
IOG C4 C6 C3 .
IOG O5 C4 HO5 .
IOG HO5 O5 . .
IOG C3 C4 C2 .
IOG H3 C3 . .
IOG C2 C3 H2 .
IOG H2 C2 . .
IOG C15 C13 C16 .
IOG H151 C15 . .
IOG H152 C15 . .
IOG C16 C15 C24 .
IOG C24 C16 C23 .
IOG C19 C24 N18 .
IOG N18 C19 C17 .
IOG HN18 N18 . .
IOG C17 N18 C25 .
IOG C25 C17 C30 .
IOG C30 C25 C29 .
IOG H30 C30 . .
IOG C29 C30 C28 .
IOG H29 C29 . .
IOG C28 C29 C27 .
IOG H28 C28 . .
IOG C27 C28 C26 .
IOG H27 C27 . .
IOG C26 C27 H26 .
IOG H26 C26 . .
IOG C23 C24 C22 .
IOG H23 C23 . .
IOG C22 C23 C21 .
IOG H22 C22 . .
IOG C21 C22 O31 .
IOG C20 C21 H20 .
IOG H20 C20 . .
IOG O31 C21 C32 .
IOG C32 O31 C33 .
IOG H321 C32 . .
IOG H322 C32 . .
IOG C33 C32 N34 .
IOG H331 C33 . .
IOG H332 C33 . .
IOG N34 C33 C39 .
IOG C39 N34 C38 .
IOG H391 C39 . .
IOG H392 C39 . .
IOG C38 C39 C37 .
IOG H381 C38 . .
IOG H382 C38 . .
IOG C37 C38 C36 .
IOG H371 C37 . .
IOG H372 C37 . .
IOG C36 C37 C35 .
IOG H361 C36 . .
IOG H362 C36 . .
IOG C35 C36 H351 .
IOG H352 C35 . .
IOG H351 C35 . END
IOG C1 C2 . ADD
IOG C16 C17 . ADD
IOG C19 C20 . ADD
IOG C25 C26 . ADD
IOG N34 C35 . 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
IOG C7 C1 single 1.390 0.020
IOG C1 C8 single 1.511 0.020
IOG C1 C2 double 1.390 0.020
IOG C2 C3 single 1.390 0.020
IOG H2 C2 single 1.083 0.020
IOG C3 C4 double 1.390 0.020
IOG H3 C3 single 1.083 0.020
IOG C4 C6 single 1.390 0.020
IOG O5 C4 single 1.362 0.020
IOG HO5 O5 single 0.967 0.020
IOG C6 C7 double 1.390 0.020
IOG H6 C6 single 1.083 0.020
IOG H7 C7 single 1.083 0.020
IOG C8 C9 single 1.524 0.020
IOG H81 C8 single 1.092 0.020
IOG H82 C8 single 1.092 0.020
IOG C9 C10 single 1.524 0.020
IOG H91 C9 single 1.092 0.020
IOG H92 C9 single 1.092 0.020
IOG C10 N12 single 1.450 0.020
IOG C11 C10 single 1.524 0.020
IOG H10 C10 single 1.099 0.020
IOG H111 C11 single 1.059 0.020
IOG H112 C11 single 1.059 0.020
IOG H113 C11 single 1.059 0.020
IOG N12 C13 single 1.330 0.020
IOG HN12 N12 single 1.010 0.020
IOG C15 C13 single 1.510 0.020
IOG C13 O14 double 1.220 0.020
IOG C16 C15 single 1.510 0.020
IOG H151 C15 single 1.092 0.020
IOG H152 C15 single 1.092 0.020
IOG C24 C16 single 1.490 0.020
IOG C16 C17 double 1.490 0.020
IOG C17 N18 single 1.340 0.020
IOG C25 C17 single 1.490 0.020
IOG N18 C19 single 1.340 0.020
IOG HN18 N18 single 1.040 0.020
IOG C19 C20 double 1.390 0.020
IOG C19 C24 single 1.490 0.020
IOG C20 C21 single 1.390 0.020
IOG H20 C20 single 1.083 0.020
IOG O31 C21 single 1.370 0.020
IOG C21 C22 double 1.390 0.020
IOG C22 C23 single 1.390 0.020
IOG H22 C22 single 1.083 0.020
IOG C23 C24 double 1.390 0.020
IOG H23 C23 single 1.083 0.020
IOG C30 C25 double 1.390 0.020
IOG C25 C26 single 1.390 0.020
IOG C26 C27 double 1.390 0.020
IOG H26 C26 single 1.083 0.020
IOG C27 C28 single 1.390 0.020
IOG H27 C27 single 1.083 0.020
IOG C28 C29 double 1.390 0.020
IOG H28 C28 single 1.083 0.020
IOG C29 C30 single 1.390 0.020
IOG H29 C29 single 1.083 0.020
IOG H30 C30 single 1.083 0.020
IOG C32 O31 single 1.426 0.020
IOG C33 C32 single 1.524 0.020
IOG H321 C32 single 1.092 0.020
IOG H322 C32 single 1.092 0.020
IOG N34 C33 single 1.469 0.020
IOG H331 C33 single 1.092 0.020
IOG H332 C33 single 1.092 0.020
IOG N34 C35 single 1.469 0.020
IOG C39 N34 single 1.469 0.020
IOG C35 C36 single 1.524 0.020
IOG H351 C35 single 1.092 0.020
IOG H352 C35 single 1.092 0.020
IOG C36 C37 single 1.524 0.020
IOG H361 C36 single 1.092 0.020
IOG H362 C36 single 1.092 0.020
IOG C37 C38 single 1.524 0.020
IOG H371 C37 single 1.092 0.020
IOG H372 C37 single 1.092 0.020
IOG C38 C39 single 1.524 0.020
IOG H381 C38 single 1.092 0.020
IOG H382 C38 single 1.092 0.020
IOG H391 C39 single 1.092 0.020
IOG H392 C39 single 1.092 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
IOG O14 C13 N12 123.000 3.000
IOG O14 C13 C15 120.500 3.000
IOG N12 C13 C15 116.500 3.000
IOG C13 N12 HN12 120.000 3.000
IOG C13 N12 C10 121.500 3.000
IOG HN12 N12 C10 118.500 3.000
IOG N12 C10 H10 108.550 3.000
IOG N12 C10 C11 110.000 3.000
IOG N12 C10 C9 110.000 3.000
IOG H10 C10 C11 108.340 3.000
IOG H10 C10 C9 108.340 3.000
IOG C11 C10 C9 111.000 3.000
IOG C10 C11 H113 109.470 3.000
IOG C10 C11 H112 109.470 3.000
IOG C10 C11 H111 109.470 3.000
IOG H113 C11 H112 109.470 3.000
IOG H113 C11 H111 109.470 3.000
IOG H112 C11 H111 109.470 3.000
IOG C10 C9 H91 109.470 3.000
IOG C10 C9 H92 109.470 3.000
IOG C10 C9 C8 111.000 3.000
IOG H91 C9 H92 107.900 3.000
IOG H91 C9 C8 109.470 3.000
IOG H92 C9 C8 109.470 3.000
IOG C9 C8 H81 109.470 3.000
IOG C9 C8 H82 109.470 3.000
IOG C9 C8 C1 109.470 3.000
IOG H81 C8 H82 107.900 3.000
IOG H81 C8 C1 109.470 3.000
IOG H82 C8 C1 109.470 3.000
IOG C8 C1 C7 120.000 3.000
IOG C8 C1 C2 120.000 3.000
IOG C7 C1 C2 120.000 3.000
IOG C1 C7 H7 120.000 3.000
IOG C1 C7 C6 120.000 3.000
IOG H7 C7 C6 120.000 3.000
IOG C7 C6 H6 120.000 3.000
IOG C7 C6 C4 120.000 3.000
IOG H6 C6 C4 120.000 3.000
IOG C6 C4 O5 120.000 3.000
IOG C6 C4 C3 120.000 3.000
IOG O5 C4 C3 120.000 3.000
IOG C4 O5 HO5 109.470 3.000
IOG C4 C3 H3 120.000 3.000
IOG C4 C3 C2 120.000 3.000
IOG H3 C3 C2 120.000 3.000
IOG C3 C2 H2 120.000 3.000
IOG C3 C2 C1 120.000 3.000
IOG H2 C2 C1 120.000 3.000
IOG C13 C15 H151 109.470 3.000
IOG C13 C15 H152 109.470 3.000
IOG C13 C15 C16 109.500 3.000
IOG H151 C15 H152 107.900 3.000
IOG H151 C15 C16 109.470 3.000
IOG H152 C15 C16 109.470 3.000
IOG C15 C16 C24 126.000 3.000
IOG C15 C16 C17 126.000 3.000
IOG C24 C16 C17 108.000 3.000
IOG C16 C24 C19 108.000 3.000
IOG C16 C24 C23 126.000 3.000
IOG C19 C24 C23 120.000 3.000
IOG C24 C19 N18 108.000 3.000
IOG C24 C19 C20 120.000 3.000
IOG N18 C19 C20 132.000 3.000
IOG C19 N18 HN18 126.000 3.000
IOG C19 N18 C17 108.000 3.000
IOG HN18 N18 C17 126.000 3.000
IOG N18 C17 C25 108.000 3.000
IOG N18 C17 C16 108.000 3.000
IOG C25 C17 C16 126.000 3.000
IOG C17 C25 C30 120.000 3.000
IOG C17 C25 C26 120.000 3.000
IOG C30 C25 C26 120.000 3.000
IOG C25 C30 H30 120.000 3.000
IOG C25 C30 C29 120.000 3.000
IOG H30 C30 C29 120.000 3.000
IOG C30 C29 H29 120.000 3.000
IOG C30 C29 C28 120.000 3.000
IOG H29 C29 C28 120.000 3.000
IOG C29 C28 H28 120.000 3.000
IOG C29 C28 C27 120.000 3.000
IOG H28 C28 C27 120.000 3.000
IOG C28 C27 H27 120.000 3.000
IOG C28 C27 C26 120.000 3.000
IOG H27 C27 C26 120.000 3.000
IOG C27 C26 H26 120.000 3.000
IOG C27 C26 C25 120.000 3.000
IOG H26 C26 C25 120.000 3.000
IOG C24 C23 H23 120.000 3.000
IOG C24 C23 C22 120.000 3.000
IOG H23 C23 C22 120.000 3.000
IOG C23 C22 H22 120.000 3.000
IOG C23 C22 C21 120.000 3.000
IOG H22 C22 C21 120.000 3.000
IOG C22 C21 C20 120.000 3.000
IOG C22 C21 O31 120.000 3.000
IOG C20 C21 O31 120.000 3.000
IOG C21 C20 H20 120.000 3.000
IOG C21 C20 C19 120.000 3.000
IOG H20 C20 C19 120.000 3.000
IOG C21 O31 C32 120.000 3.000
IOG O31 C32 H321 109.470 3.000
IOG O31 C32 H322 109.470 3.000
IOG O31 C32 C33 109.470 3.000
IOG H321 C32 H322 107.900 3.000
IOG H321 C32 C33 109.470 3.000
IOG H322 C32 C33 109.470 3.000
IOG C32 C33 H331 109.470 3.000
IOG C32 C33 H332 109.470 3.000
IOG C32 C33 N34 109.470 3.000
IOG H331 C33 H332 107.900 3.000
IOG H331 C33 N34 109.470 3.000
IOG H332 C33 N34 109.470 3.000
IOG C33 N34 C39 109.470 3.000
IOG C33 N34 C35 109.470 3.000
IOG C39 N34 C35 109.470 3.000
IOG N34 C39 H391 109.470 3.000
IOG N34 C39 H392 109.470 3.000
IOG N34 C39 C38 109.470 3.000
IOG H391 C39 H392 107.900 3.000
IOG H391 C39 C38 109.470 3.000
IOG H392 C39 C38 109.470 3.000
IOG C39 C38 H381 109.470 3.000
IOG C39 C38 H382 109.470 3.000
IOG C39 C38 C37 111.000 3.000
IOG H381 C38 H382 107.900 3.000
IOG H381 C38 C37 109.470 3.000
IOG H382 C38 C37 109.470 3.000
IOG C38 C37 H371 109.470 3.000
IOG C38 C37 H372 109.470 3.000
IOG C38 C37 C36 111.000 3.000
IOG H371 C37 H372 107.900 3.000
IOG H371 C37 C36 109.470 3.000
IOG H372 C37 C36 109.470 3.000
IOG C37 C36 H361 109.470 3.000
IOG C37 C36 H362 109.470 3.000
IOG C37 C36 C35 111.000 3.000
IOG H361 C36 H362 107.900 3.000
IOG H361 C36 C35 109.470 3.000
IOG H362 C36 C35 109.470 3.000
IOG C36 C35 H352 109.470 3.000
IOG C36 C35 H351 109.470 3.000
IOG C36 C35 N34 109.470 3.000
IOG H352 C35 H351 107.900 3.000
IOG H352 C35 N34 109.470 3.000
IOG H351 C35 N34 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
IOG CONST_1 O14 C13 N12 C10 0.000 0.000 0
IOG var_1 C13 N12 C10 C9 150.092 20.000 3
IOG var_2 N12 C10 C11 H111 -66.041 20.000 3
IOG var_3 N12 C10 C9 C8 -60.832 20.000 3
IOG var_4 C10 C9 C8 C1 -176.968 20.000 3
IOG var_5 C9 C8 C1 C7 89.964 20.000 2
IOG CONST_2 C8 C1 C2 C3 180.000 0.000 0
IOG CONST_3 C8 C1 C7 C6 180.000 0.000 0
IOG CONST_4 C1 C7 C6 C4 0.000 0.000 0
IOG CONST_5 C7 C6 C4 C3 0.000 0.000 0
IOG var_6 C6 C4 O5 HO5 133.410 20.000 1
IOG CONST_6 C6 C4 C3 C2 0.000 0.000 0
IOG CONST_7 C4 C3 C2 C1 0.000 0.000 0
IOG var_7 O14 C13 C15 C16 -26.609 20.000 3
IOG var_8 C13 C15 C16 C24 90.003 20.000 2
IOG CONST_8 C15 C16 C17 N18 180.000 0.000 0
IOG CONST_9 C15 C16 C24 C23 0.000 0.000 0
IOG CONST_10 C16 C24 C19 N18 0.000 0.000 0
IOG CONST_11 C24 C19 C20 C21 0.000 0.000 0
IOG CONST_12 C24 C19 N18 C17 0.000 0.000 0
IOG CONST_13 C19 N18 C17 C25 180.000 0.000 0
IOG var_9 N18 C17 C25 C30 89.861 20.000 1
IOG CONST_14 C17 C25 C26 C27 180.000 0.000 0
IOG CONST_15 C17 C25 C30 C29 180.000 0.000 0
IOG CONST_16 C25 C30 C29 C28 0.000 0.000 0
IOG CONST_17 C30 C29 C28 C27 0.000 0.000 0
IOG CONST_18 C29 C28 C27 C26 0.000 0.000 0
IOG CONST_19 C28 C27 C26 C25 0.000 0.000 0
IOG CONST_20 C16 C24 C23 C22 180.000 0.000 0
IOG CONST_21 C24 C23 C22 C21 0.000 0.000 0
IOG CONST_22 C23 C22 C21 O31 180.000 0.000 0
IOG CONST_23 C22 C21 C20 C19 0.000 0.000 0
IOG var_10 C22 C21 O31 C32 -150.020 20.000 1
IOG var_11 C21 O31 C32 C33 150.315 20.000 1
IOG var_12 O31 C32 C33 N34 178.485 20.000 3
IOG var_13 C32 C33 N34 C39 -175.017 20.000 1
IOG var_14 C33 N34 C35 C36 180.000 20.000 1
IOG var_15 C33 N34 C39 C38 180.000 20.000 1
IOG var_16 N34 C39 C38 C37 60.000 20.000 3
IOG var_17 C39 C38 C37 C36 -60.000 20.000 3
IOG var_18 C38 C37 C36 C35 60.000 20.000 3
IOG var_19 C37 C36 C35 N34 -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
IOG chir_01 C10 C9 C11 N12 negativ
IOG chir_02 N34 C33 C35 C39 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
IOG plan-1 C1 0.020
IOG plan-1 C2 0.020
IOG plan-1 C7 0.020
IOG plan-1 C8 0.020
IOG plan-1 C3 0.020
IOG plan-1 C4 0.020
IOG plan-1 C6 0.020
IOG plan-1 H2 0.020
IOG plan-1 H3 0.020
IOG plan-1 O5 0.020
IOG plan-1 H6 0.020
IOG plan-1 H7 0.020
IOG plan-2 N12 0.020
IOG plan-2 C10 0.020
IOG plan-2 C13 0.020
IOG plan-2 HN12 0.020
IOG plan-3 C13 0.020
IOG plan-3 N12 0.020
IOG plan-3 O14 0.020
IOG plan-3 C15 0.020
IOG plan-3 HN12 0.020
IOG plan-4 C16 0.020
IOG plan-4 C15 0.020
IOG plan-4 C17 0.020
IOG plan-4 C24 0.020
IOG plan-4 N18 0.020
IOG plan-4 C25 0.020
IOG plan-4 C19 0.020
IOG plan-4 HN18 0.020
IOG plan-4 C20 0.020
IOG plan-4 C21 0.020
IOG plan-4 C22 0.020
IOG plan-4 C23 0.020
IOG plan-4 H20 0.020
IOG plan-4 O31 0.020
IOG plan-4 H22 0.020
IOG plan-4 H23 0.020
IOG plan-5 C25 0.020
IOG plan-5 C17 0.020
IOG plan-5 C26 0.020
IOG plan-5 C30 0.020
IOG plan-5 C27 0.020
IOG plan-5 C28 0.020
IOG plan-5 C29 0.020
IOG plan-5 H26 0.020
IOG plan-5 H27 0.020
IOG plan-5 H28 0.020
IOG plan-5 H29 0.020
IOG plan-5 H30 0.020
# ------------------------------------------------------
|