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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590
|
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
INA INA '1,5-BIS(N-BENZYLOXYCARBONYL-L-LEUCIN' non-polymer 82 42 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_INA
#
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
INA O39 O O 0.000 0.000 0.000 0.000
INA C38 C C 0.000 0.187 0.933 -0.750
INA C33 C CH1 0.000 1.563 1.533 -0.879
INA H33 H H 0.000 1.476 2.618 -1.031
INA C34 C CH2 0.000 2.282 0.907 -2.076
INA H341 H H 0.000 1.686 1.058 -2.978
INA H342 H H 0.000 2.413 -0.163 -1.902
INA C35 C CH1 0.000 3.652 1.568 -2.251
INA H35 H H 0.000 4.221 1.484 -1.315
INA C37 C CH3 0.000 3.463 3.045 -2.601
INA H373 H H 0.000 2.989 3.542 -1.795
INA H372 H H 0.000 4.408 3.489 -2.783
INA H371 H H 0.000 2.862 3.129 -3.470
INA C36 C CH3 0.000 4.415 0.869 -3.377
INA H363 H H 0.000 4.547 -0.154 -3.134
INA H362 H H 0.000 3.867 0.949 -4.280
INA H361 H H 0.000 5.363 1.326 -3.499
INA N42 N NH1 0.000 2.326 1.270 0.343
INA HN2 H H 0.000 2.515 0.319 0.626
INA C31 C C 0.000 2.776 2.297 1.090
INA O32 O O 0.000 2.641 3.439 0.698
INA O30 O O2 0.000 3.374 2.058 2.271
INA C29 C CH2 0.000 3.859 3.164 3.077
INA H291 H H 0.000 3.025 3.822 3.331
INA H292 H H 0.000 4.605 3.726 2.511
INA C26 C CR6 0.000 4.483 2.631 4.341
INA C25 C CR16 0.000 5.829 2.322 4.371
INA H25 H H 0.000 6.436 2.464 3.486
INA C24 C CR16 0.000 6.400 1.833 5.530
INA H24 H H 0.000 7.455 1.590 5.554
INA C27 C CR16 0.000 3.708 2.455 5.473
INA H27 H H 0.000 2.654 2.704 5.451
INA C28 C CR16 0.000 4.278 1.963 6.632
INA H28 H H 0.000 3.670 1.820 7.516
INA C23 C CR16 0.000 5.625 1.653 6.660
INA H23 H H 0.000 6.073 1.269 7.569
INA N40 N NH1 0.000 -0.837 1.434 -1.471
INA HN4 H H 0.000 -0.693 2.246 -2.055
INA N41 N NH1 0.000 -2.099 0.829 -1.409
INA HN1 H H 0.000 -2.262 0.066 -0.768
INA C21 C C 0.000 -3.095 1.265 -2.206
INA O22 O O 0.000 -2.876 2.124 -3.037
INA N19 N NH1 0.000 -4.332 0.747 -2.081
INA HN9 H H 0.000 -5.091 1.113 -2.639
INA N18 N NH1 0.000 -4.566 -0.298 -1.179
INA HN8 H H 0.000 -3.812 -0.650 -0.607
INA C16 C C 0.000 -5.799 -0.834 -1.073
INA O17 O O 0.000 -6.683 -0.475 -1.823
INA C11 C CH1 0.000 -6.080 -1.877 -0.023
INA H11 H H 0.000 -5.493 -1.655 0.879
INA C12 C CH2 0.000 -5.690 -3.256 -0.558
INA H121 H H 0.000 -4.646 -3.240 -0.878
INA H122 H H 0.000 -6.327 -3.509 -1.408
INA C13 C CH1 0.000 -5.872 -4.301 0.545
INA H13 H H 0.000 -6.897 -4.246 0.937
INA C15 C CH3 0.000 -4.879 -4.026 1.676
INA H153 H H 0.000 -5.096 -3.089 2.118
INA H152 H H 0.000 -4.956 -4.788 2.408
INA H151 H H 0.000 -3.894 -4.011 1.286
INA C14 C CH3 0.000 -5.618 -5.697 -0.028
INA H143 H H 0.000 -6.305 -5.888 -0.812
INA H142 H H 0.000 -4.630 -5.751 -0.405
INA H141 H H 0.000 -5.744 -6.421 0.735
INA N20 N NH1 0.000 -7.507 -1.866 0.307
INA HN0 H H 0.000 -8.195 -1.979 -0.423
INA C9 C C 0.000 -7.902 -1.705 1.585
INA O10 O O 0.000 -7.078 -1.502 2.454
INA O8 O O2 0.000 -9.210 -1.771 1.898
INA C7 C CH2 0.000 -9.635 -1.597 3.276
INA H71 H H 0.000 -9.325 -0.612 3.631
INA H72 H H 0.000 -9.176 -2.368 3.898
INA C4 C CR6 0.000 -11.136 -1.713 3.357
INA C3 C CR16 0.000 -11.723 -2.944 3.573
INA H3 H H 0.000 -11.105 -3.826 3.684
INA C2 C CR16 0.000 -13.099 -3.051 3.647
INA H2 H H 0.000 -13.558 -4.017 3.816
INA C5 C CR16 0.000 -11.924 -0.586 3.219
INA H5 H H 0.000 -11.463 0.381 3.057
INA C6 C CR16 0.000 -13.300 -0.693 3.289
INA H6 H H 0.000 -13.918 0.189 3.176
INA C1 C CR16 0.000 -13.888 -1.925 3.505
INA H1 H H 0.000 -14.967 -2.009 3.562
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
INA O39 n/a C38 START
INA C38 O39 N40 .
INA C33 C38 N42 .
INA H33 C33 . .
INA C34 C33 C35 .
INA H341 C34 . .
INA H342 C34 . .
INA C35 C34 C36 .
INA H35 C35 . .
INA C37 C35 H371 .
INA H373 C37 . .
INA H372 C37 . .
INA H371 C37 . .
INA C36 C35 H361 .
INA H363 C36 . .
INA H362 C36 . .
INA H361 C36 . .
INA N42 C33 C31 .
INA HN2 N42 . .
INA C31 N42 O30 .
INA O32 C31 . .
INA O30 C31 C29 .
INA C29 O30 C26 .
INA H291 C29 . .
INA H292 C29 . .
INA C26 C29 C27 .
INA C25 C26 C24 .
INA H25 C25 . .
INA C24 C25 H24 .
INA H24 C24 . .
INA C27 C26 C28 .
INA H27 C27 . .
INA C28 C27 C23 .
INA H28 C28 . .
INA C23 C28 H23 .
INA H23 C23 . .
INA N40 C38 N41 .
INA HN4 N40 . .
INA N41 N40 C21 .
INA HN1 N41 . .
INA C21 N41 N19 .
INA O22 C21 . .
INA N19 C21 N18 .
INA HN9 N19 . .
INA N18 N19 C16 .
INA HN8 N18 . .
INA C16 N18 C11 .
INA O17 C16 . .
INA C11 C16 N20 .
INA H11 C11 . .
INA C12 C11 C13 .
INA H121 C12 . .
INA H122 C12 . .
INA C13 C12 C14 .
INA H13 C13 . .
INA C15 C13 H151 .
INA H153 C15 . .
INA H152 C15 . .
INA H151 C15 . .
INA C14 C13 H141 .
INA H143 C14 . .
INA H142 C14 . .
INA H141 C14 . .
INA N20 C11 C9 .
INA HN0 N20 . .
INA C9 N20 O8 .
INA O10 C9 . .
INA O8 C9 C7 .
INA C7 O8 C4 .
INA H71 C7 . .
INA H72 C7 . .
INA C4 C7 C5 .
INA C3 C4 C2 .
INA H3 C3 . .
INA C2 C3 H2 .
INA H2 C2 . .
INA C5 C4 C6 .
INA H5 C5 . .
INA C6 C5 C1 .
INA H6 C6 . .
INA C1 C6 H1 .
INA H1 C1 . END
INA C1 C2 . ADD
INA C23 C24 . 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
INA C1 C2 double 1.390 0.020
INA C1 C6 single 1.390 0.020
INA H1 C1 single 1.083 0.020
INA C2 C3 single 1.390 0.020
INA H2 C2 single 1.083 0.020
INA C3 C4 double 1.390 0.020
INA H3 C3 single 1.083 0.020
INA C5 C4 single 1.390 0.020
INA C4 C7 single 1.511 0.020
INA C6 C5 double 1.390 0.020
INA H5 C5 single 1.083 0.020
INA H6 C6 single 1.083 0.020
INA C7 O8 single 1.426 0.020
INA H71 C7 single 1.092 0.020
INA H72 C7 single 1.092 0.020
INA O8 C9 single 1.454 0.020
INA O10 C9 double 1.220 0.020
INA C9 N20 single 1.330 0.020
INA C12 C11 single 1.524 0.020
INA C11 C16 single 1.500 0.020
INA N20 C11 single 1.450 0.020
INA H11 C11 single 1.099 0.020
INA C13 C12 single 1.524 0.020
INA H121 C12 single 1.092 0.020
INA H122 C12 single 1.092 0.020
INA C14 C13 single 1.524 0.020
INA C15 C13 single 1.524 0.020
INA H13 C13 single 1.099 0.020
INA H141 C14 single 1.059 0.020
INA H142 C14 single 1.059 0.020
INA H143 C14 single 1.059 0.020
INA H151 C15 single 1.059 0.020
INA H152 C15 single 1.059 0.020
INA H153 C15 single 1.059 0.020
INA O17 C16 double 1.220 0.020
INA C16 N18 single 1.330 0.020
INA N18 N19 single 1.400 0.020
INA HN8 N18 single 1.010 0.020
INA N19 C21 single 1.330 0.020
INA HN9 N19 single 1.010 0.020
INA HN0 N20 single 1.010 0.020
INA O22 C21 double 1.220 0.020
INA C21 N41 single 1.330 0.020
INA C23 C24 double 1.390 0.020
INA C23 C28 single 1.390 0.020
INA H23 C23 single 1.083 0.020
INA C24 C25 single 1.390 0.020
INA H24 C24 single 1.083 0.020
INA C25 C26 double 1.390 0.020
INA H25 C25 single 1.083 0.020
INA C27 C26 single 1.390 0.020
INA C26 C29 single 1.511 0.020
INA C28 C27 double 1.390 0.020
INA H27 C27 single 1.083 0.020
INA H28 C28 single 1.083 0.020
INA C29 O30 single 1.426 0.020
INA H291 C29 single 1.092 0.020
INA H292 C29 single 1.092 0.020
INA O30 C31 single 1.454 0.020
INA O32 C31 double 1.220 0.020
INA C31 N42 single 1.330 0.020
INA C34 C33 single 1.524 0.020
INA C33 C38 single 1.500 0.020
INA N42 C33 single 1.450 0.020
INA H33 C33 single 1.099 0.020
INA C35 C34 single 1.524 0.020
INA H341 C34 single 1.092 0.020
INA H342 C34 single 1.092 0.020
INA C36 C35 single 1.524 0.020
INA C37 C35 single 1.524 0.020
INA H35 C35 single 1.099 0.020
INA H361 C36 single 1.059 0.020
INA H362 C36 single 1.059 0.020
INA H363 C36 single 1.059 0.020
INA H371 C37 single 1.059 0.020
INA H372 C37 single 1.059 0.020
INA H373 C37 single 1.059 0.020
INA C38 O39 double 1.220 0.020
INA N40 C38 single 1.330 0.020
INA N41 N40 single 1.400 0.020
INA HN4 N40 single 1.010 0.020
INA HN1 N41 single 1.010 0.020
INA HN2 N42 single 1.010 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
INA O39 C38 C33 120.500 3.000
INA O39 C38 N40 123.000 3.000
INA C33 C38 N40 116.500 3.000
INA C38 C33 H33 108.810 3.000
INA C38 C33 C34 109.470 3.000
INA C38 C33 N42 111.600 3.000
INA H33 C33 C34 108.340 3.000
INA H33 C33 N42 108.550 3.000
INA C34 C33 N42 110.000 3.000
INA C33 C34 H341 109.470 3.000
INA C33 C34 H342 109.470 3.000
INA C33 C34 C35 111.000 3.000
INA H341 C34 H342 107.900 3.000
INA H341 C34 C35 109.470 3.000
INA H342 C34 C35 109.470 3.000
INA C34 C35 H35 108.340 3.000
INA C34 C35 C37 111.000 3.000
INA C34 C35 C36 111.000 3.000
INA H35 C35 C37 108.340 3.000
INA H35 C35 C36 108.340 3.000
INA C37 C35 C36 111.000 3.000
INA C35 C37 H373 109.470 3.000
INA C35 C37 H372 109.470 3.000
INA C35 C37 H371 109.470 3.000
INA H373 C37 H372 109.470 3.000
INA H373 C37 H371 109.470 3.000
INA H372 C37 H371 109.470 3.000
INA C35 C36 H363 109.470 3.000
INA C35 C36 H362 109.470 3.000
INA C35 C36 H361 109.470 3.000
INA H363 C36 H362 109.470 3.000
INA H363 C36 H361 109.470 3.000
INA H362 C36 H361 109.470 3.000
INA C33 N42 HN2 118.500 3.000
INA C33 N42 C31 121.500 3.000
INA HN2 N42 C31 120.000 3.000
INA N42 C31 O32 123.000 3.000
INA N42 C31 O30 118.000 3.000
INA O32 C31 O30 119.000 3.000
INA C31 O30 C29 120.000 3.000
INA O30 C29 H291 109.470 3.000
INA O30 C29 H292 109.470 3.000
INA O30 C29 C26 109.470 3.000
INA H291 C29 H292 107.900 3.000
INA H291 C29 C26 109.470 3.000
INA H292 C29 C26 109.470 3.000
INA C29 C26 C25 120.000 3.000
INA C29 C26 C27 120.000 3.000
INA C25 C26 C27 120.000 3.000
INA C26 C25 H25 120.000 3.000
INA C26 C25 C24 120.000 3.000
INA H25 C25 C24 120.000 3.000
INA C25 C24 H24 120.000 3.000
INA C25 C24 C23 120.000 3.000
INA H24 C24 C23 120.000 3.000
INA C26 C27 H27 120.000 3.000
INA C26 C27 C28 120.000 3.000
INA H27 C27 C28 120.000 3.000
INA C27 C28 H28 120.000 3.000
INA C27 C28 C23 120.000 3.000
INA H28 C28 C23 120.000 3.000
INA C28 C23 H23 120.000 3.000
INA C28 C23 C24 120.000 3.000
INA H23 C23 C24 120.000 3.000
INA C38 N40 HN4 120.000 3.000
INA C38 N40 N41 120.000 3.000
INA HN4 N40 N41 120.000 3.000
INA N40 N41 HN1 120.000 3.000
INA N40 N41 C21 120.000 3.000
INA HN1 N41 C21 120.000 3.000
INA N41 C21 O22 123.000 3.000
INA N41 C21 N19 120.000 3.000
INA O22 C21 N19 123.000 3.000
INA C21 N19 HN9 120.000 3.000
INA C21 N19 N18 120.000 3.000
INA HN9 N19 N18 120.000 3.000
INA N19 N18 HN8 120.000 3.000
INA N19 N18 C16 120.000 3.000
INA HN8 N18 C16 120.000 3.000
INA N18 C16 O17 123.000 3.000
INA N18 C16 C11 116.500 3.000
INA O17 C16 C11 120.500 3.000
INA C16 C11 H11 108.810 3.000
INA C16 C11 C12 109.470 3.000
INA C16 C11 N20 111.600 3.000
INA H11 C11 C12 108.340 3.000
INA H11 C11 N20 108.550 3.000
INA C12 C11 N20 110.000 3.000
INA C11 C12 H121 109.470 3.000
INA C11 C12 H122 109.470 3.000
INA C11 C12 C13 111.000 3.000
INA H121 C12 H122 107.900 3.000
INA H121 C12 C13 109.470 3.000
INA H122 C12 C13 109.470 3.000
INA C12 C13 H13 108.340 3.000
INA C12 C13 C15 111.000 3.000
INA C12 C13 C14 111.000 3.000
INA H13 C13 C15 108.340 3.000
INA H13 C13 C14 108.340 3.000
INA C15 C13 C14 111.000 3.000
INA C13 C15 H153 109.470 3.000
INA C13 C15 H152 109.470 3.000
INA C13 C15 H151 109.470 3.000
INA H153 C15 H152 109.470 3.000
INA H153 C15 H151 109.470 3.000
INA H152 C15 H151 109.470 3.000
INA C13 C14 H143 109.470 3.000
INA C13 C14 H142 109.470 3.000
INA C13 C14 H141 109.470 3.000
INA H143 C14 H142 109.470 3.000
INA H143 C14 H141 109.470 3.000
INA H142 C14 H141 109.470 3.000
INA C11 N20 HN0 118.500 3.000
INA C11 N20 C9 121.500 3.000
INA HN0 N20 C9 120.000 3.000
INA N20 C9 O10 123.000 3.000
INA N20 C9 O8 118.000 3.000
INA O10 C9 O8 119.000 3.000
INA C9 O8 C7 120.000 3.000
INA O8 C7 H71 109.470 3.000
INA O8 C7 H72 109.470 3.000
INA O8 C7 C4 109.470 3.000
INA H71 C7 H72 107.900 3.000
INA H71 C7 C4 109.470 3.000
INA H72 C7 C4 109.470 3.000
INA C7 C4 C3 120.000 3.000
INA C7 C4 C5 120.000 3.000
INA C3 C4 C5 120.000 3.000
INA C4 C3 H3 120.000 3.000
INA C4 C3 C2 120.000 3.000
INA H3 C3 C2 120.000 3.000
INA C3 C2 H2 120.000 3.000
INA C3 C2 C1 120.000 3.000
INA H2 C2 C1 120.000 3.000
INA C4 C5 H5 120.000 3.000
INA C4 C5 C6 120.000 3.000
INA H5 C5 C6 120.000 3.000
INA C5 C6 H6 120.000 3.000
INA C5 C6 C1 120.000 3.000
INA H6 C6 C1 120.000 3.000
INA C6 C1 H1 120.000 3.000
INA C6 C1 C2 120.000 3.000
INA H1 C1 C2 120.000 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
INA var_1 O39 C38 C33 N42 -24.768 20.000 3
INA var_2 C38 C33 C34 C35 177.088 20.000 3
INA var_3 C33 C34 C35 C36 175.588 20.000 3
INA var_4 C34 C35 C37 H371 -56.458 20.000 3
INA var_5 C34 C35 C36 H361 179.972 20.000 3
INA var_6 C38 C33 N42 C31 -118.936 20.000 3
INA CONST_1 C33 N42 C31 O30 180.000 0.000 0
INA var_7 N42 C31 O30 C29 -179.966 20.000 1
INA var_8 C31 O30 C29 C26 -179.963 20.000 1
INA var_9 O30 C29 C26 C27 -90.256 20.000 2
INA CONST_2 C29 C26 C25 C24 180.000 0.000 0
INA CONST_3 C26 C25 C24 C23 0.000 0.000 0
INA CONST_4 C29 C26 C27 C28 180.000 0.000 0
INA CONST_5 C26 C27 C28 C23 0.000 0.000 0
INA CONST_6 C27 C28 C23 C24 0.000 0.000 0
INA CONST_7 C28 C23 C24 C25 0.000 0.000 0
INA CONST_8 O39 C38 N40 N41 0.000 0.000 0
INA var_10 C38 N40 N41 C21 -174.881 20.000 1
INA CONST_9 N40 N41 C21 N19 180.000 0.000 0
INA CONST_10 N41 C21 N19 N18 0.000 0.000 0
INA var_11 C21 N19 N18 C16 -178.683 20.000 1
INA CONST_11 N19 N18 C16 C11 180.000 0.000 0
INA var_12 N18 C16 C11 N20 154.783 20.000 3
INA var_13 C16 C11 C12 C13 175.606 20.000 3
INA var_14 C11 C12 C13 C14 174.349 20.000 3
INA var_15 C12 C13 C15 H151 -56.021 20.000 3
INA var_16 C12 C13 C14 H141 -179.957 20.000 3
INA var_17 C16 C11 N20 C9 -124.859 20.000 3
INA CONST_12 C11 N20 C9 O8 180.000 0.000 0
INA var_18 N20 C9 O8 C7 -179.994 20.000 1
INA var_19 C9 O8 C7 C4 179.904 20.000 1
INA var_20 O8 C7 C4 C5 -90.269 20.000 2
INA CONST_13 C7 C4 C3 C2 180.000 0.000 0
INA CONST_14 C4 C3 C2 C1 0.000 0.000 0
INA CONST_15 C7 C4 C5 C6 180.000 0.000 0
INA CONST_16 C4 C5 C6 C1 0.000 0.000 0
INA CONST_17 C5 C6 C1 C2 0.000 0.000 0
INA CONST_18 C6 C1 C2 C3 0.000 0.000 0
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
INA chir_01 C11 C12 C16 N20 negativ
INA chir_02 C13 C12 C14 C15 negativ
INA chir_03 C33 C34 C38 N42 negativ
INA chir_04 C35 C34 C36 C37 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
INA plan-1 C1 0.020
INA plan-1 C2 0.020
INA plan-1 C6 0.020
INA plan-1 H1 0.020
INA plan-1 C3 0.020
INA plan-1 C4 0.020
INA plan-1 C5 0.020
INA plan-1 H2 0.020
INA plan-1 H3 0.020
INA plan-1 C7 0.020
INA plan-1 H5 0.020
INA plan-1 H6 0.020
INA plan-2 C9 0.020
INA plan-2 O8 0.020
INA plan-2 O10 0.020
INA plan-2 N20 0.020
INA plan-2 HN0 0.020
INA plan-3 C16 0.020
INA plan-3 C11 0.020
INA plan-3 O17 0.020
INA plan-3 N18 0.020
INA plan-3 HN8 0.020
INA plan-4 N18 0.020
INA plan-4 C16 0.020
INA plan-4 N19 0.020
INA plan-4 HN8 0.020
INA plan-4 HN9 0.020
INA plan-5 N19 0.020
INA plan-5 N18 0.020
INA plan-5 C21 0.020
INA plan-5 HN9 0.020
INA plan-5 HN8 0.020
INA plan-6 N20 0.020
INA plan-6 C9 0.020
INA plan-6 C11 0.020
INA plan-6 HN0 0.020
INA plan-7 C21 0.020
INA plan-7 N19 0.020
INA plan-7 O22 0.020
INA plan-7 N41 0.020
INA plan-7 HN9 0.020
INA plan-7 HN1 0.020
INA plan-8 C23 0.020
INA plan-8 C24 0.020
INA plan-8 C28 0.020
INA plan-8 H23 0.020
INA plan-8 C25 0.020
INA plan-8 C26 0.020
INA plan-8 C27 0.020
INA plan-8 H24 0.020
INA plan-8 H25 0.020
INA plan-8 C29 0.020
INA plan-8 H27 0.020
INA plan-8 H28 0.020
INA plan-9 C31 0.020
INA plan-9 O30 0.020
INA plan-9 O32 0.020
INA plan-9 N42 0.020
INA plan-9 HN2 0.020
INA plan-10 C38 0.020
INA plan-10 C33 0.020
INA plan-10 O39 0.020
INA plan-10 N40 0.020
INA plan-10 HN4 0.020
INA plan-11 N40 0.020
INA plan-11 C38 0.020
INA plan-11 N41 0.020
INA plan-11 HN4 0.020
INA plan-11 HN1 0.020
INA plan-12 N41 0.020
INA plan-12 C21 0.020
INA plan-12 N40 0.020
INA plan-12 HN1 0.020
INA plan-12 HN4 0.020
INA plan-13 N42 0.020
INA plan-13 C31 0.020
INA plan-13 C33 0.020
INA plan-13 HN2 0.020
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