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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614
|
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
CST CST '[[PHENYLALANINE-CARBONYL-AMINO-2-(2-' non-polymer 84 45 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CST
#
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
CST O9 O OC -0.500 0.000 0.000 0.000
CST C9 C C 0.000 -0.384 1.185 -0.112
CST O1 O OC -0.500 0.043 1.893 -1.051
CST C8 C CH1 0.000 -1.360 1.757 0.882
CST H8 H H 0.000 -1.974 2.525 0.391
CST C7 C CH2 0.000 -0.593 2.386 2.046
CST H71 H H 0.000 0.053 3.182 1.668
CST H72 H H 0.000 0.019 1.623 2.533
CST C4 C CR6 0.000 -1.570 2.958 3.040
CST C3 C CR16 0.000 -2.041 2.174 4.077
CST H3 H H 0.000 -1.708 1.148 4.174
CST C2 C CR16 0.000 -2.936 2.700 4.989
CST H2 H H 0.000 -3.305 2.086 5.801
CST C5 C CR16 0.000 -1.990 4.270 2.920
CST H5 H H 0.000 -1.615 4.886 2.113
CST C6 C CR16 0.000 -2.889 4.794 3.829
CST H6 H H 0.000 -3.224 5.819 3.730
CST C1 C CR16 0.000 -3.361 4.010 4.865
CST H1 H H 0.000 -4.064 4.421 5.580
CST N1 N NH1 0.000 -2.226 0.690 1.387
CST HN1 H H 0.000 -1.956 0.168 2.209
CST C10 C C 0.000 -3.383 0.404 0.757
CST O2 O O 0.000 -3.707 1.030 -0.229
CST C11 C CH1 0.000 -4.273 -0.696 1.277
CST H11 H H 0.000 -4.582 -0.461 2.305
CST C12 C CH2 0.000 -3.508 -2.021 1.264
CST H121 H H 0.000 -2.601 -1.923 1.865
CST H122 H H 0.000 -3.237 -2.274 0.237
CST C13 C CH1 0.000 -4.392 -3.125 1.847
CST H13 H H 0.000 -5.339 -3.168 1.291
CST C15 C CH3 0.000 -4.678 -2.825 3.319
CST H153 H H 0.000 -5.269 -1.948 3.394
CST H152 H H 0.000 -5.200 -3.639 3.752
CST H151 H H 0.000 -3.765 -2.678 3.835
CST C14 C CH3 0.000 -3.670 -4.469 1.732
CST H143 H H 0.000 -3.470 -4.678 0.713
CST H142 H H 0.000 -2.757 -4.428 2.268
CST H141 H H 0.000 -4.281 -5.235 2.135
CST N2 N NH1 0.000 -5.459 -0.808 0.425
CST HN2 H H 0.000 -5.375 -1.182 -0.510
CST C16 C C 0.000 -6.661 -0.412 0.886
CST O3 O O 0.000 -6.761 0.035 2.008
CST C17 C CH1 0.000 -7.880 -0.525 0.008
CST H17 H H 0.000 -8.035 -1.578 -0.269
CST C18 C CH1 0.000 -7.676 0.310 -1.257
CST H18 H H 0.000 -7.521 1.361 -0.976
CST N3 N N 0.000 -6.501 -0.175 -1.970
CST C21 C C 0.000 -6.428 -0.264 -3.257
CST N4 N NH2 0.000 -5.261 -0.717 -3.826
CST HN42 H H 0.000 -5.170 -0.799 -4.837
CST HN41 H H 0.000 -4.466 -0.979 -3.246
CST N5 N NH1 0.000 -7.475 0.078 -4.079
CST HN5 H H 0.000 -7.468 -0.179 -5.056
CST C20 C CH2 0.000 -8.605 0.824 -3.507
CST H201 H H 0.000 -9.481 0.747 -4.155
CST H202 H H 0.000 -8.342 1.876 -3.377
CST C19 C CH2 0.000 -8.922 0.201 -2.139
CST H192 H H 0.000 -9.192 -0.850 -2.262
CST H191 H H 0.000 -9.750 0.736 -1.669
CST N6 N NH1 0.000 -9.052 -0.034 0.736
CST HN6 H H 0.000 -8.947 0.689 1.433
CST C22 C C 0.000 -10.271 -0.546 0.473
CST O4 O O 0.000 -10.398 -1.415 -0.366
CST N7 N NH1 0.000 -11.350 -0.093 1.141
CST HN7 H H 0.000 -11.246 0.630 1.838
CST C23 C CH1 0.000 -12.675 -0.650 0.857
CST H23 H H 0.000 -12.572 -1.695 0.534
CST C24 C C 0.000 -13.332 0.152 -0.238
CST O6 O OC -0.500 -13.066 1.367 -0.369
CST O5 O OC -0.500 -14.142 -0.399 -1.016
CST C25 C CH2 0.000 -13.536 -0.588 2.119
CST H251 H H 0.000 -14.524 -1.002 1.905
CST H252 H H 0.000 -13.640 0.451 2.438
CST C26 C CR6 0.000 -12.881 -1.389 3.214
CST C31 C CR16 0.000 -13.178 -2.730 3.362
CST H31 H H 0.000 -13.885 -3.205 2.694
CST C30 C CR16 0.000 -12.573 -3.465 4.363
CST H30 H H 0.000 -12.801 -4.518 4.475
CST C29 C CR16 0.000 -11.677 -2.857 5.223
CST H29 H H 0.000 -11.205 -3.433 6.009
CST C28 C CR16 0.000 -11.383 -1.514 5.078
CST H28 H H 0.000 -10.682 -1.037 5.751
CST C27 C CR16 0.000 -11.986 -0.781 4.074
CST H27 H H 0.000 -11.757 0.272 3.961
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
CST O9 n/a C9 START
CST C9 O9 C8 .
CST O1 C9 . .
CST C8 C9 N1 .
CST H8 C8 . .
CST C7 C8 C4 .
CST H71 C7 . .
CST H72 C7 . .
CST C4 C7 C5 .
CST C3 C4 C2 .
CST H3 C3 . .
CST C2 C3 H2 .
CST H2 C2 . .
CST C5 C4 C6 .
CST H5 C5 . .
CST C6 C5 C1 .
CST H6 C6 . .
CST C1 C6 H1 .
CST H1 C1 . .
CST N1 C8 C10 .
CST HN1 N1 . .
CST C10 N1 C11 .
CST O2 C10 . .
CST C11 C10 N2 .
CST H11 C11 . .
CST C12 C11 C13 .
CST H121 C12 . .
CST H122 C12 . .
CST C13 C12 C14 .
CST H13 C13 . .
CST C15 C13 H151 .
CST H153 C15 . .
CST H152 C15 . .
CST H151 C15 . .
CST C14 C13 H141 .
CST H143 C14 . .
CST H142 C14 . .
CST H141 C14 . .
CST N2 C11 C16 .
CST HN2 N2 . .
CST C16 N2 C17 .
CST O3 C16 . .
CST C17 C16 N6 .
CST H17 C17 . .
CST C18 C17 N3 .
CST H18 C18 . .
CST N3 C18 C21 .
CST C21 N3 N5 .
CST N4 C21 HN41 .
CST HN42 N4 . .
CST HN41 N4 . .
CST N5 C21 C20 .
CST HN5 N5 . .
CST C20 N5 C19 .
CST H201 C20 . .
CST H202 C20 . .
CST C19 C20 H191 .
CST H192 C19 . .
CST H191 C19 . .
CST N6 C17 C22 .
CST HN6 N6 . .
CST C22 N6 N7 .
CST O4 C22 . .
CST N7 C22 C23 .
CST HN7 N7 . .
CST C23 N7 C25 .
CST H23 C23 . .
CST C24 C23 O5 .
CST O6 C24 . .
CST O5 C24 . .
CST C25 C23 C26 .
CST H251 C25 . .
CST H252 C25 . .
CST C26 C25 C31 .
CST C31 C26 C30 .
CST H31 C31 . .
CST C30 C31 C29 .
CST H30 C30 . .
CST C29 C30 C28 .
CST H29 C29 . .
CST C28 C29 C27 .
CST H28 C28 . .
CST C27 C28 H27 .
CST H27 C27 . END
CST C1 C2 . ADD
CST C18 C19 . ADD
CST C26 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
CST C1 C2 double 1.390 0.020
CST C1 C6 single 1.390 0.020
CST H1 C1 single 1.083 0.020
CST C2 C3 single 1.390 0.020
CST H2 C2 single 1.083 0.020
CST C3 C4 double 1.390 0.020
CST H3 C3 single 1.083 0.020
CST C5 C4 single 1.390 0.020
CST C4 C7 single 1.511 0.020
CST C6 C5 double 1.390 0.020
CST H5 C5 single 1.083 0.020
CST H6 C6 single 1.083 0.020
CST C7 C8 single 1.524 0.020
CST H71 C7 single 1.092 0.020
CST H72 C7 single 1.092 0.020
CST C8 C9 single 1.500 0.020
CST N1 C8 single 1.450 0.020
CST H8 C8 single 1.099 0.020
CST O1 C9 deloc 1.250 0.020
CST C9 O9 deloc 1.250 0.020
CST C11 C10 single 1.500 0.020
CST C10 N1 single 1.330 0.020
CST O2 C10 double 1.220 0.020
CST C12 C11 single 1.524 0.020
CST N2 C11 single 1.450 0.020
CST H11 C11 single 1.099 0.020
CST C13 C12 single 1.524 0.020
CST H121 C12 single 1.092 0.020
CST H122 C12 single 1.092 0.020
CST C14 C13 single 1.524 0.020
CST C15 C13 single 1.524 0.020
CST H13 C13 single 1.099 0.020
CST H141 C14 single 1.059 0.020
CST H142 C14 single 1.059 0.020
CST H143 C14 single 1.059 0.020
CST H151 C15 single 1.059 0.020
CST H152 C15 single 1.059 0.020
CST H153 C15 single 1.059 0.020
CST C17 C16 single 1.500 0.020
CST C16 N2 single 1.330 0.020
CST O3 C16 double 1.220 0.020
CST C18 C17 single 1.524 0.020
CST N6 C17 single 1.450 0.020
CST H17 C17 single 1.099 0.020
CST C18 C19 single 1.524 0.020
CST N3 C18 single 1.455 0.020
CST H18 C18 single 1.099 0.020
CST C19 C20 single 1.524 0.020
CST H191 C19 single 1.092 0.020
CST H192 C19 single 1.092 0.020
CST C20 N5 single 1.450 0.020
CST H201 C20 single 1.092 0.020
CST H202 C20 single 1.092 0.020
CST C21 N3 double 1.260 0.020
CST N4 C21 single 1.332 0.020
CST N5 C21 single 1.330 0.020
CST C22 N6 single 1.330 0.020
CST N7 C22 single 1.330 0.020
CST O4 C22 double 1.220 0.020
CST C24 C23 single 1.500 0.020
CST C25 C23 single 1.524 0.020
CST C23 N7 single 1.450 0.020
CST H23 C23 single 1.099 0.020
CST O5 C24 deloc 1.250 0.020
CST O6 C24 deloc 1.250 0.020
CST C26 C25 single 1.511 0.020
CST H251 C25 single 1.092 0.020
CST H252 C25 single 1.092 0.020
CST C26 C27 double 1.390 0.020
CST C31 C26 single 1.390 0.020
CST C27 C28 single 1.390 0.020
CST H27 C27 single 1.083 0.020
CST C28 C29 double 1.390 0.020
CST H28 C28 single 1.083 0.020
CST C29 C30 single 1.390 0.020
CST H29 C29 single 1.083 0.020
CST C30 C31 double 1.390 0.020
CST H30 C30 single 1.083 0.020
CST H31 C31 single 1.083 0.020
CST HN1 N1 single 1.010 0.020
CST HN2 N2 single 1.010 0.020
CST HN41 N4 single 1.010 0.020
CST HN42 N4 single 1.010 0.020
CST HN5 N5 single 1.010 0.020
CST HN6 N6 single 1.010 0.020
CST HN7 N7 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
CST O9 C9 O1 123.000 3.000
CST O9 C9 C8 118.500 3.000
CST O1 C9 C8 118.500 3.000
CST C9 C8 H8 108.810 3.000
CST C9 C8 C7 109.470 3.000
CST C9 C8 N1 111.600 3.000
CST H8 C8 C7 108.340 3.000
CST H8 C8 N1 108.550 3.000
CST C7 C8 N1 110.000 3.000
CST C8 C7 H71 109.470 3.000
CST C8 C7 H72 109.470 3.000
CST C8 C7 C4 109.470 3.000
CST H71 C7 H72 107.900 3.000
CST H71 C7 C4 109.470 3.000
CST H72 C7 C4 109.470 3.000
CST C7 C4 C3 120.000 3.000
CST C7 C4 C5 120.000 3.000
CST C3 C4 C5 120.000 3.000
CST C4 C3 H3 120.000 3.000
CST C4 C3 C2 120.000 3.000
CST H3 C3 C2 120.000 3.000
CST C3 C2 H2 120.000 3.000
CST C3 C2 C1 120.000 3.000
CST H2 C2 C1 120.000 3.000
CST C4 C5 H5 120.000 3.000
CST C4 C5 C6 120.000 3.000
CST H5 C5 C6 120.000 3.000
CST C5 C6 H6 120.000 3.000
CST C5 C6 C1 120.000 3.000
CST H6 C6 C1 120.000 3.000
CST C6 C1 H1 120.000 3.000
CST C6 C1 C2 120.000 3.000
CST H1 C1 C2 120.000 3.000
CST C8 N1 HN1 118.500 3.000
CST C8 N1 C10 121.500 3.000
CST HN1 N1 C10 120.000 3.000
CST N1 C10 O2 123.000 3.000
CST N1 C10 C11 116.500 3.000
CST O2 C10 C11 120.500 3.000
CST C10 C11 H11 108.810 3.000
CST C10 C11 C12 109.470 3.000
CST C10 C11 N2 111.600 3.000
CST H11 C11 C12 108.340 3.000
CST H11 C11 N2 108.550 3.000
CST C12 C11 N2 110.000 3.000
CST C11 C12 H121 109.470 3.000
CST C11 C12 H122 109.470 3.000
CST C11 C12 C13 111.000 3.000
CST H121 C12 H122 107.900 3.000
CST H121 C12 C13 109.470 3.000
CST H122 C12 C13 109.470 3.000
CST C12 C13 H13 108.340 3.000
CST C12 C13 C15 111.000 3.000
CST C12 C13 C14 111.000 3.000
CST H13 C13 C15 108.340 3.000
CST H13 C13 C14 108.340 3.000
CST C15 C13 C14 111.000 3.000
CST C13 C15 H153 109.470 3.000
CST C13 C15 H152 109.470 3.000
CST C13 C15 H151 109.470 3.000
CST H153 C15 H152 109.470 3.000
CST H153 C15 H151 109.470 3.000
CST H152 C15 H151 109.470 3.000
CST C13 C14 H143 109.470 3.000
CST C13 C14 H142 109.470 3.000
CST C13 C14 H141 109.470 3.000
CST H143 C14 H142 109.470 3.000
CST H143 C14 H141 109.470 3.000
CST H142 C14 H141 109.470 3.000
CST C11 N2 HN2 118.500 3.000
CST C11 N2 C16 121.500 3.000
CST HN2 N2 C16 120.000 3.000
CST N2 C16 O3 123.000 3.000
CST N2 C16 C17 116.500 3.000
CST O3 C16 C17 120.500 3.000
CST C16 C17 H17 108.810 3.000
CST C16 C17 C18 109.470 3.000
CST C16 C17 N6 111.600 3.000
CST H17 C17 C18 108.340 3.000
CST H17 C17 N6 108.550 3.000
CST C18 C17 N6 110.000 3.000
CST C17 C18 H18 108.340 3.000
CST C17 C18 N3 105.000 3.000
CST C17 C18 C19 111.000 3.000
CST H18 C18 N3 109.470 3.000
CST H18 C18 C19 108.340 3.000
CST N3 C18 C19 105.000 3.000
CST C18 N3 C21 121.000 3.000
CST N3 C21 N4 120.000 3.000
CST N3 C21 N5 120.000 3.000
CST N4 C21 N5 120.000 3.000
CST C21 N4 HN42 120.000 3.000
CST C21 N4 HN41 120.000 3.000
CST HN42 N4 HN41 120.000 3.000
CST C21 N5 HN5 120.000 3.000
CST C21 N5 C20 121.500 3.000
CST HN5 N5 C20 118.500 3.000
CST N5 C20 H201 109.470 3.000
CST N5 C20 H202 109.470 3.000
CST N5 C20 C19 112.000 3.000
CST H201 C20 H202 107.900 3.000
CST H201 C20 C19 109.470 3.000
CST H202 C20 C19 109.470 3.000
CST C20 C19 H192 109.470 3.000
CST C20 C19 H191 109.470 3.000
CST C20 C19 C18 111.000 3.000
CST H192 C19 H191 107.900 3.000
CST H192 C19 C18 109.470 3.000
CST H191 C19 C18 109.470 3.000
CST C17 N6 HN6 118.500 3.000
CST C17 N6 C22 121.500 3.000
CST HN6 N6 C22 120.000 3.000
CST N6 C22 O4 123.000 3.000
CST N6 C22 N7 120.000 3.000
CST O4 C22 N7 123.000 3.000
CST C22 N7 HN7 120.000 3.000
CST C22 N7 C23 121.500 3.000
CST HN7 N7 C23 118.500 3.000
CST N7 C23 H23 108.550 3.000
CST N7 C23 C24 111.600 3.000
CST N7 C23 C25 110.000 3.000
CST H23 C23 C24 108.810 3.000
CST H23 C23 C25 108.340 3.000
CST C24 C23 C25 109.470 3.000
CST C23 C24 O6 118.500 3.000
CST C23 C24 O5 118.500 3.000
CST O6 C24 O5 123.000 3.000
CST C23 C25 H251 109.470 3.000
CST C23 C25 H252 109.470 3.000
CST C23 C25 C26 109.470 3.000
CST H251 C25 H252 107.900 3.000
CST H251 C25 C26 109.470 3.000
CST H252 C25 C26 109.470 3.000
CST C25 C26 C31 120.000 3.000
CST C25 C26 C27 120.000 3.000
CST C31 C26 C27 120.000 3.000
CST C26 C31 H31 120.000 3.000
CST C26 C31 C30 120.000 3.000
CST H31 C31 C30 120.000 3.000
CST C31 C30 H30 120.000 3.000
CST C31 C30 C29 120.000 3.000
CST H30 C30 C29 120.000 3.000
CST C30 C29 H29 120.000 3.000
CST C30 C29 C28 120.000 3.000
CST H29 C29 C28 120.000 3.000
CST C29 C28 H28 120.000 3.000
CST C29 C28 C27 120.000 3.000
CST H28 C28 C27 120.000 3.000
CST C28 C27 H27 120.000 3.000
CST C28 C27 C26 120.000 3.000
CST H27 C27 C26 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
CST var_1 O9 C9 C8 N1 -30.026 20.000 3
CST var_2 C9 C8 C7 C4 179.974 20.000 3
CST var_3 C8 C7 C4 C5 -90.337 20.000 2
CST CONST_1 C7 C4 C3 C2 180.000 0.000 0
CST CONST_2 C4 C3 C2 C1 0.000 0.000 0
CST CONST_3 C7 C4 C5 C6 180.000 0.000 0
CST CONST_4 C4 C5 C6 C1 0.000 0.000 0
CST CONST_5 C5 C6 C1 C2 0.000 0.000 0
CST CONST_6 C6 C1 C2 C3 0.000 0.000 0
CST var_4 C9 C8 N1 C10 -89.967 20.000 3
CST CONST_7 C8 N1 C10 C11 180.000 0.000 0
CST var_5 N1 C10 C11 N2 179.987 20.000 3
CST var_6 C10 C11 C12 C13 177.593 20.000 3
CST var_7 C11 C12 C13 C14 175.526 20.000 3
CST var_8 C12 C13 C15 H151 -53.850 20.000 3
CST var_9 C12 C13 C14 H141 -179.972 20.000 3
CST var_10 C10 C11 N2 C16 -108.859 20.000 3
CST CONST_8 C11 N2 C16 C17 180.000 0.000 0
CST var_11 N2 C16 C17 N6 179.984 20.000 3
CST var_12 C16 C17 C18 N3 59.483 20.000 3
CST var_13 C17 C18 C19 C20 180.000 20.000 3
CST var_14 C17 C18 N3 C21 150.000 20.000 3
CST CONST_9 C18 N3 C21 N5 0.000 0.000 0
CST CONST_10 N3 C21 N4 HN41 0.000 0.000 0
CST CONST_11 N3 C21 N5 C20 0.000 0.000 0
CST var_15 C21 N5 C20 C19 -30.000 20.000 3
CST var_16 N5 C20 C19 C18 60.000 20.000 3
CST var_17 C16 C17 N6 C22 -149.988 20.000 3
CST CONST_12 C17 N6 C22 N7 180.000 0.000 0
CST CONST_13 N6 C22 N7 C23 180.000 0.000 0
CST var_18 C22 N7 C23 C25 149.967 20.000 3
CST var_19 N7 C23 C24 O5 149.960 20.000 3
CST var_20 N7 C23 C25 C26 -59.993 20.000 3
CST var_21 C23 C25 C26 C31 -90.272 20.000 2
CST CONST_14 C25 C26 C27 C28 180.000 0.000 0
CST CONST_15 C25 C26 C31 C30 180.000 0.000 0
CST CONST_16 C26 C31 C30 C29 0.000 0.000 0
CST CONST_17 C31 C30 C29 C28 0.000 0.000 0
CST CONST_18 C30 C29 C28 C27 0.000 0.000 0
CST CONST_19 C29 C28 C27 C26 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
CST chir_01 C8 C7 C9 N1 negativ
CST chir_02 C11 C10 C12 N2 positiv
CST chir_03 C13 C12 C14 C15 negativ
CST chir_04 C17 C16 C18 N6 positiv
CST chir_05 C18 C17 C19 N3 positiv
CST chir_06 C23 C24 C25 N7 positiv
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
CST plan-1 C1 0.020
CST plan-1 C2 0.020
CST plan-1 C6 0.020
CST plan-1 H1 0.020
CST plan-1 C3 0.020
CST plan-1 C4 0.020
CST plan-1 C5 0.020
CST plan-1 H2 0.020
CST plan-1 H3 0.020
CST plan-1 C7 0.020
CST plan-1 H5 0.020
CST plan-1 H6 0.020
CST plan-2 C9 0.020
CST plan-2 C8 0.020
CST plan-2 O1 0.020
CST plan-2 O9 0.020
CST plan-3 C10 0.020
CST plan-3 C11 0.020
CST plan-3 N1 0.020
CST plan-3 O2 0.020
CST plan-3 HN1 0.020
CST plan-4 C16 0.020
CST plan-4 C17 0.020
CST plan-4 N2 0.020
CST plan-4 O3 0.020
CST plan-4 HN2 0.020
CST plan-5 C21 0.020
CST plan-5 N3 0.020
CST plan-5 N4 0.020
CST plan-5 N5 0.020
CST plan-5 HN42 0.020
CST plan-5 HN41 0.020
CST plan-5 HN5 0.020
CST plan-6 C22 0.020
CST plan-6 N6 0.020
CST plan-6 N7 0.020
CST plan-6 O4 0.020
CST plan-6 HN6 0.020
CST plan-6 HN7 0.020
CST plan-7 C24 0.020
CST plan-7 C23 0.020
CST plan-7 O5 0.020
CST plan-7 O6 0.020
CST plan-8 C26 0.020
CST plan-8 C25 0.020
CST plan-8 C27 0.020
CST plan-8 C31 0.020
CST plan-8 C28 0.020
CST plan-8 C29 0.020
CST plan-8 C30 0.020
CST plan-8 H27 0.020
CST plan-8 H28 0.020
CST plan-8 H29 0.020
CST plan-8 H30 0.020
CST plan-8 H31 0.020
CST plan-9 N1 0.020
CST plan-9 C8 0.020
CST plan-9 C10 0.020
CST plan-9 HN1 0.020
CST plan-10 N2 0.020
CST plan-10 C11 0.020
CST plan-10 C16 0.020
CST plan-10 HN2 0.020
CST plan-11 N3 0.020
CST plan-11 C18 0.020
CST plan-11 C21 0.020
CST plan-12 N4 0.020
CST plan-12 C21 0.020
CST plan-12 HN41 0.020
CST plan-12 HN42 0.020
CST plan-13 N5 0.020
CST plan-13 C20 0.020
CST plan-13 C21 0.020
CST plan-13 HN5 0.020
CST plan-14 N6 0.020
CST plan-14 C17 0.020
CST plan-14 C22 0.020
CST plan-14 HN6 0.020
CST plan-15 N7 0.020
CST plan-15 C22 0.020
CST plan-15 C23 0.020
CST plan-15 HN7 0.020
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