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
|
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
737 737 'N-[4-GUANIDINO-1-(THIAZOLE-2-CARBONY' non-polymer 78 45 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_737
#
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
737 O30 O O 0.000 0.000 0.000 0.000
737 C21 C CR6 0.000 -0.411 -0.127 -1.152
737 C20 C CR6 0.000 0.543 -0.379 -2.264
737 N22 N NH1 0.000 1.868 -0.492 -1.971
737 H22 H H 0.000 2.178 -0.400 -1.014
737 C35 C CH2 0.000 2.830 -0.738 -3.010
737 H351 H H 0.000 2.792 0.096 -3.713
737 H352 H H 0.000 2.547 -1.659 -3.524
737 C36 C CR6 0.000 4.223 -0.874 -2.466
737 C45 C CR66 0.000 4.707 -2.121 -2.087
737 N44 N NRD6 0.000 3.930 -3.214 -2.203
737 C43 C CR16 0.000 4.441 -4.406 -1.822
737 H43 H H 0.000 3.811 -5.282 -1.917
737 C42 C CR16 0.000 5.715 -4.577 -1.318
737 H42 H H 0.000 6.078 -5.555 -1.027
737 C41 C CR16 0.000 6.513 -3.449 -1.198
737 H41 H H 0.000 7.519 -3.539 -0.807
737 C40 C CR66 0.000 6.022 -2.193 -1.582
737 C39 C CR16 0.000 6.806 -1.032 -1.475
737 H39 H H 0.000 7.815 -1.097 -1.086
737 C38 C CR16 0.000 6.293 0.202 -1.864
737 H38 H H 0.000 6.899 1.095 -1.779
737 C37 C CR16 0.000 4.998 0.281 -2.361
737 H37 H H 0.000 4.591 1.237 -2.666
737 C19 C CR16 0.000 0.063 -0.488 -3.506
737 H19 H H 0.000 0.777 -0.682 -4.297
737 N18 N NRD6 0.000 -1.251 -0.377 -3.865
737 N16 N NR6 0.000 -1.752 -0.053 -1.553
737 C17 C CR6 0.000 -2.102 -0.161 -2.908
737 C23 C CR6 0.000 -3.522 -0.020 -3.285
737 C28 C CR16 0.000 -4.338 -1.145 -3.327
737 H28 H H 0.000 -3.934 -2.121 -3.085
737 C27 C CR6 0.000 -5.680 -1.012 -3.681
737 C29 C CH3 0.000 -6.563 -2.213 -3.726
737 H293 H H 0.000 -7.553 -1.911 -3.945
737 H292 H H 0.000 -6.219 -2.872 -4.478
737 H291 H H 0.000 -6.540 -2.699 -2.787
737 C26 C CR16 0.000 -6.198 0.245 -3.993
737 H26 H H 0.000 -7.240 0.349 -4.269
737 C25 C CR16 0.000 -5.373 1.369 -3.948
737 H25 H H 0.000 -5.775 2.346 -4.189
737 C24 C CR16 0.000 -4.030 1.236 -3.594
737 H24 H H 0.000 -3.388 2.107 -3.559
737 C15 C CH2 0.000 -2.759 0.133 -0.506
737 H151 H H 0.000 -3.611 0.680 -0.916
737 H152 H H 0.000 -2.325 0.702 0.318
737 C13 C C 0.000 -3.219 -1.212 -0.003
737 O14 O O 0.000 -2.503 -2.211 0.008
737 N05 N NH1 0.000 -4.536 -1.167 0.434
737 H05 H H 0.000 -5.029 -0.288 0.378
737 CY C CH1 0.000 -5.236 -2.313 0.964
737 HY H H 0.000 -4.833 -3.228 0.506
737 CX C C 0.000 -6.706 -2.154 0.567
737 OX O O 0.000 -7.203 -1.026 0.527
737 CZ C CR5 0.000 -7.482 -3.358 0.222
737 S34 S S2 0.000 -9.107 -3.191 -0.215
737 C33 C CR15 0.000 -9.159 -4.894 -0.410
737 H33 H H 0.000 -10.030 -5.461 -0.715
737 C32 C CR15 0.000 -7.923 -5.431 -0.120
737 H32 H H 0.000 -7.731 -6.495 -0.178
737 N31 N NRD5 0.000 -6.945 -4.529 0.250
737 C06 C CH2 0.000 -5.099 -2.406 2.486
737 H061 H H 0.000 -5.651 -3.286 2.822
737 H062 H H 0.000 -5.545 -1.510 2.921
737 C07 C CH2 0.000 -3.636 -2.519 2.931
737 H071 H H 0.000 -3.097 -1.657 2.533
737 H072 H H 0.000 -3.224 -3.434 2.502
737 C08 C CH2 0.000 -3.488 -2.556 4.450
737 H081 H H 0.000 -4.066 -3.398 4.837
737 H082 H H 0.000 -3.882 -1.625 4.863
737 N09 N NH1 0.000 -2.103 -2.705 4.832
737 H09 H H 0.000 -1.428 -2.726 4.081
737 C10 C C 0.000 -1.603 -2.823 6.112
737 N12 N N 0.000 -0.320 -2.954 6.327
737 H12 H H 0.000 0.305 -2.970 5.596
737 N11 N NH2 0.000 -2.509 -2.796 7.142
737 H112 H H 0.000 -2.201 -2.879 8.108
737 H111 H H 0.000 -3.504 -2.693 6.956
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
737 O30 n/a C21 START
737 C21 O30 N16 .
737 C20 C21 C19 .
737 N22 C20 C35 .
737 H22 N22 . .
737 C35 N22 C36 .
737 H351 C35 . .
737 H352 C35 . .
737 C36 C35 C45 .
737 C45 C36 C40 .
737 N44 C45 C43 .
737 C43 N44 C42 .
737 H43 C43 . .
737 C42 C43 C41 .
737 H42 C42 . .
737 C41 C42 H41 .
737 H41 C41 . .
737 C40 C45 C39 .
737 C39 C40 C38 .
737 H39 C39 . .
737 C38 C39 C37 .
737 H38 C38 . .
737 C37 C38 H37 .
737 H37 C37 . .
737 C19 C20 N18 .
737 H19 C19 . .
737 N18 C19 . .
737 N16 C21 C15 .
737 C17 N16 C23 .
737 C23 C17 C28 .
737 C28 C23 C27 .
737 H28 C28 . .
737 C27 C28 C26 .
737 C29 C27 H291 .
737 H293 C29 . .
737 H292 C29 . .
737 H291 C29 . .
737 C26 C27 C25 .
737 H26 C26 . .
737 C25 C26 C24 .
737 H25 C25 . .
737 C24 C25 H24 .
737 H24 C24 . .
737 C15 N16 C13 .
737 H151 C15 . .
737 H152 C15 . .
737 C13 C15 N05 .
737 O14 C13 . .
737 N05 C13 CY .
737 H05 N05 . .
737 CY N05 C06 .
737 HY CY . .
737 CX CY CZ .
737 OX CX . .
737 CZ CX S34 .
737 S34 CZ C33 .
737 C33 S34 C32 .
737 H33 C33 . .
737 C32 C33 N31 .
737 H32 C32 . .
737 N31 C32 . .
737 C06 CY C07 .
737 H061 C06 . .
737 H062 C06 . .
737 C07 C06 C08 .
737 H071 C07 . .
737 H072 C07 . .
737 C08 C07 N09 .
737 H081 C08 . .
737 H082 C08 . .
737 N09 C08 C10 .
737 H09 N09 . .
737 C10 N09 N11 .
737 N12 C10 H12 .
737 H12 N12 . .
737 N11 C10 H111 .
737 H112 N11 . .
737 H111 N11 . END
737 CZ N31 . ADD
737 C17 N18 . ADD
737 C23 C24 . ADD
737 C36 C37 . ADD
737 C40 C41 . 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
737 CX CY single 1.500 0.020
737 CZ CX single 1.490 0.020
737 OX CX double 1.220 0.020
737 CY N05 single 1.450 0.020
737 C06 CY single 1.524 0.020
737 HY CY single 1.099 0.020
737 CZ N31 double 1.350 0.020
737 S34 CZ single 1.745 0.020
737 N05 C13 single 1.330 0.020
737 H05 N05 single 1.010 0.020
737 C07 C06 single 1.524 0.020
737 H061 C06 single 1.092 0.020
737 H062 C06 single 1.092 0.020
737 C08 C07 single 1.524 0.020
737 H071 C07 single 1.092 0.020
737 H072 C07 single 1.092 0.020
737 N09 C08 single 1.450 0.020
737 H081 C08 single 1.092 0.020
737 H082 C08 single 1.092 0.020
737 C10 N09 single 1.330 0.020
737 H09 N09 single 1.010 0.020
737 N11 C10 single 1.332 0.020
737 N12 C10 double 1.260 0.020
737 H111 N11 single 1.010 0.020
737 H112 N11 single 1.010 0.020
737 H12 N12 single 0.954 0.020
737 O14 C13 double 1.220 0.020
737 C13 C15 single 1.510 0.020
737 C15 N16 single 1.465 0.020
737 H151 C15 single 1.092 0.020
737 H152 C15 single 1.092 0.020
737 C17 N16 single 1.410 0.020
737 N16 C21 single 1.410 0.020
737 C17 N18 double 1.350 0.020
737 C23 C17 single 1.487 0.020
737 N18 C19 single 1.337 0.020
737 C19 C20 double 1.390 0.020
737 H19 C19 single 1.083 0.020
737 C20 C21 single 1.487 0.020
737 N22 C20 single 1.350 0.020
737 C21 O30 double 1.250 0.020
737 C35 N22 single 1.450 0.020
737 H22 N22 single 1.010 0.020
737 C23 C24 double 1.390 0.020
737 C28 C23 single 1.390 0.020
737 C24 C25 single 1.390 0.020
737 H24 C24 single 1.083 0.020
737 C25 C26 double 1.390 0.020
737 H25 C25 single 1.083 0.020
737 C26 C27 single 1.390 0.020
737 H26 C26 single 1.083 0.020
737 C27 C28 double 1.390 0.020
737 C29 C27 single 1.506 0.020
737 H28 C28 single 1.083 0.020
737 H291 C29 single 1.059 0.020
737 H292 C29 single 1.059 0.020
737 H293 C29 single 1.059 0.020
737 N31 C32 single 1.350 0.020
737 C32 C33 double 1.380 0.020
737 H32 C32 single 1.083 0.020
737 C33 S34 single 1.745 0.020
737 H33 C33 single 1.083 0.020
737 C36 C35 single 1.511 0.020
737 H351 C35 single 1.092 0.020
737 H352 C35 single 1.092 0.020
737 C36 C37 double 1.390 0.020
737 C45 C36 single 1.490 0.020
737 C37 C38 single 1.390 0.020
737 H37 C37 single 1.083 0.020
737 C38 C39 double 1.390 0.020
737 H38 C38 single 1.083 0.020
737 C39 C40 single 1.390 0.020
737 H39 C39 single 1.083 0.020
737 C40 C41 double 1.390 0.020
737 C40 C45 single 1.490 0.020
737 C41 C42 single 1.390 0.020
737 H41 C41 single 1.083 0.020
737 C42 C43 double 1.390 0.020
737 H42 C42 single 1.083 0.020
737 C43 N44 single 1.337 0.020
737 H43 C43 single 1.083 0.020
737 N44 C45 double 1.350 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
737 O30 C21 C20 120.000 3.000
737 O30 C21 N16 120.000 3.000
737 C20 C21 N16 120.000 3.000
737 C21 C20 N22 120.000 3.000
737 C21 C20 C19 120.000 3.000
737 N22 C20 C19 120.000 3.000
737 C20 N22 H22 120.000 3.000
737 C20 N22 C35 120.000 3.000
737 H22 N22 C35 118.500 3.000
737 N22 C35 H351 109.470 3.000
737 N22 C35 H352 109.470 3.000
737 N22 C35 C36 109.500 3.000
737 H351 C35 H352 107.900 3.000
737 H351 C35 C36 109.470 3.000
737 H352 C35 C36 109.470 3.000
737 C35 C36 C45 120.000 3.000
737 C35 C36 C37 120.000 3.000
737 C45 C36 C37 120.000 3.000
737 C36 C45 N44 120.000 3.000
737 C36 C45 C40 120.000 3.000
737 N44 C45 C40 120.000 3.000
737 C45 N44 C43 120.000 3.000
737 N44 C43 H43 120.000 3.000
737 N44 C43 C42 120.000 3.000
737 H43 C43 C42 120.000 3.000
737 C43 C42 H42 120.000 3.000
737 C43 C42 C41 120.000 3.000
737 H42 C42 C41 120.000 3.000
737 C42 C41 H41 120.000 3.000
737 C42 C41 C40 120.000 3.000
737 H41 C41 C40 120.000 3.000
737 C45 C40 C39 120.000 3.000
737 C45 C40 C41 120.000 3.000
737 C39 C40 C41 120.000 3.000
737 C40 C39 H39 120.000 3.000
737 C40 C39 C38 120.000 3.000
737 H39 C39 C38 120.000 3.000
737 C39 C38 H38 120.000 3.000
737 C39 C38 C37 120.000 3.000
737 H38 C38 C37 120.000 3.000
737 C38 C37 H37 120.000 3.000
737 C38 C37 C36 120.000 3.000
737 H37 C37 C36 120.000 3.000
737 C20 C19 H19 120.000 3.000
737 C20 C19 N18 120.000 3.000
737 H19 C19 N18 120.000 3.000
737 C19 N18 C17 120.000 3.000
737 C21 N16 C17 120.000 3.000
737 C21 N16 C15 120.000 3.000
737 C17 N16 C15 120.000 3.000
737 N16 C17 C23 120.000 3.000
737 N16 C17 N18 120.000 3.000
737 C23 C17 N18 120.000 3.000
737 C17 C23 C28 120.000 3.000
737 C17 C23 C24 120.000 3.000
737 C28 C23 C24 120.000 3.000
737 C23 C28 H28 120.000 3.000
737 C23 C28 C27 120.000 3.000
737 H28 C28 C27 120.000 3.000
737 C28 C27 C29 120.000 3.000
737 C28 C27 C26 120.000 3.000
737 C29 C27 C26 120.000 3.000
737 C27 C29 H293 109.470 3.000
737 C27 C29 H292 109.470 3.000
737 C27 C29 H291 109.470 3.000
737 H293 C29 H292 109.470 3.000
737 H293 C29 H291 109.470 3.000
737 H292 C29 H291 109.470 3.000
737 C27 C26 H26 120.000 3.000
737 C27 C26 C25 120.000 3.000
737 H26 C26 C25 120.000 3.000
737 C26 C25 H25 120.000 3.000
737 C26 C25 C24 120.000 3.000
737 H25 C25 C24 120.000 3.000
737 C25 C24 H24 120.000 3.000
737 C25 C24 C23 120.000 3.000
737 H24 C24 C23 120.000 3.000
737 N16 C15 H151 109.470 3.000
737 N16 C15 H152 109.470 3.000
737 N16 C15 C13 109.500 3.000
737 H151 C15 H152 107.900 3.000
737 H151 C15 C13 109.470 3.000
737 H152 C15 C13 109.470 3.000
737 C15 C13 O14 120.500 3.000
737 C15 C13 N05 116.500 3.000
737 O14 C13 N05 123.000 3.000
737 C13 N05 H05 120.000 3.000
737 C13 N05 CY 121.500 3.000
737 H05 N05 CY 118.500 3.000
737 N05 CY HY 108.550 3.000
737 N05 CY CX 111.600 3.000
737 N05 CY C06 110.000 3.000
737 HY CY CX 108.810 3.000
737 HY CY C06 108.340 3.000
737 CX CY C06 109.470 3.000
737 CY CX OX 120.500 3.000
737 CY CX CZ 120.000 3.000
737 OX CX CZ 120.500 3.000
737 CX CZ S34 108.000 3.000
737 CX CZ N31 126.000 3.000
737 S34 CZ N31 108.000 3.000
737 CZ S34 C33 87.732 3.000
737 S34 C33 H33 108.000 3.000
737 S34 C33 C32 108.000 3.000
737 H33 C33 C32 126.000 3.000
737 C33 C32 H32 126.000 3.000
737 C33 C32 N31 108.000 3.000
737 H32 C32 N31 126.000 3.000
737 C32 N31 CZ 108.000 3.000
737 CY C06 H061 109.470 3.000
737 CY C06 H062 109.470 3.000
737 CY C06 C07 111.000 3.000
737 H061 C06 H062 107.900 3.000
737 H061 C06 C07 109.470 3.000
737 H062 C06 C07 109.470 3.000
737 C06 C07 H071 109.470 3.000
737 C06 C07 H072 109.470 3.000
737 C06 C07 C08 111.000 3.000
737 H071 C07 H072 107.900 3.000
737 H071 C07 C08 109.470 3.000
737 H072 C07 C08 109.470 3.000
737 C07 C08 H081 109.470 3.000
737 C07 C08 H082 109.470 3.000
737 C07 C08 N09 112.000 3.000
737 H081 C08 H082 107.900 3.000
737 H081 C08 N09 109.470 3.000
737 H082 C08 N09 109.470 3.000
737 C08 N09 H09 118.500 3.000
737 C08 N09 C10 121.500 3.000
737 H09 N09 C10 120.000 3.000
737 N09 C10 N12 120.000 3.000
737 N09 C10 N11 120.000 3.000
737 N12 C10 N11 120.000 3.000
737 C10 N12 H12 120.000 3.000
737 C10 N11 H112 120.000 3.000
737 C10 N11 H111 120.000 3.000
737 H112 N11 H111 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
737 CONST_1 O30 C21 C20 C19 180.000 0.000 0
737 var_1 C21 C20 N22 C35 179.877 20.000 1
737 var_2 C20 N22 C35 C36 -177.996 20.000 3
737 var_3 N22 C35 C36 C45 90.064 20.000 2
737 CONST_2 C35 C36 C37 C38 180.000 0.000 0
737 CONST_3 C35 C36 C45 C40 180.000 0.000 0
737 CONST_4 C36 C45 N44 C43 180.000 0.000 0
737 CONST_5 C45 N44 C43 C42 0.000 0.000 0
737 CONST_6 N44 C43 C42 C41 0.000 0.000 0
737 CONST_7 C43 C42 C41 C40 0.000 0.000 0
737 CONST_8 C36 C45 C40 C39 0.000 0.000 0
737 CONST_9 C45 C40 C41 C42 0.000 0.000 0
737 CONST_10 C45 C40 C39 C38 0.000 0.000 0
737 CONST_11 C40 C39 C38 C37 0.000 0.000 0
737 CONST_12 C39 C38 C37 C36 0.000 0.000 0
737 CONST_13 C21 C20 C19 N18 0.000 0.000 0
737 CONST_14 C20 C19 N18 C17 0.000 0.000 0
737 CONST_15 O30 C21 N16 C15 0.000 0.000 0
737 CONST_16 C21 N16 C17 C23 180.000 0.000 0
737 CONST_17 N16 C17 N18 C19 0.000 0.000 0
737 CONST_18 N16 C17 C23 C28 180.000 0.000 0
737 CONST_19 C17 C23 C24 C25 180.000 0.000 0
737 CONST_20 C17 C23 C28 C27 180.000 0.000 0
737 CONST_21 C23 C28 C27 C26 0.000 0.000 0
737 var_4 C28 C27 C29 H291 56.007 20.000 1
737 CONST_22 C28 C27 C26 C25 0.000 0.000 0
737 CONST_23 C27 C26 C25 C24 0.000 0.000 0
737 CONST_24 C26 C25 C24 C23 0.000 0.000 0
737 var_5 C21 N16 C15 C13 -89.637 20.000 1
737 var_6 N16 C15 C13 N05 -149.958 20.000 3
737 CONST_25 C15 C13 N05 CY 180.000 0.000 0
737 var_7 C13 N05 CY C06 91.687 20.000 3
737 var_8 N05 CY CX CZ 144.008 20.000 3
737 var_9 CY CX CZ S34 179.902 20.000 1
737 CONST_26 CX CZ N31 C32 180.000 0.000 0
737 CONST_27 CX CZ S34 C33 180.000 0.000 0
737 CONST_28 CZ S34 C33 C32 0.000 0.000 0
737 CONST_29 S34 C33 C32 N31 0.000 0.000 0
737 CONST_30 C33 C32 N31 CZ 0.000 0.000 0
737 var_10 N05 CY C06 C07 -59.393 20.000 3
737 var_11 CY C06 C07 C08 177.710 20.000 3
737 var_12 C06 C07 C08 N09 178.158 20.000 3
737 var_13 C07 C08 N09 C10 -177.547 20.000 3
737 CONST_31 C08 N09 C10 N11 0.000 0.000 0
737 CONST_32 N09 C10 N12 H12 0.000 0.000 0
737 CONST_33 N09 C10 N11 H111 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
737 chir_01 CY CX N05 C06 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
737 plan-1 CX 0.020
737 plan-1 CY 0.020
737 plan-1 CZ 0.020
737 plan-1 OX 0.020
737 plan-2 CZ 0.020
737 plan-2 CX 0.020
737 plan-2 N31 0.020
737 plan-2 S34 0.020
737 plan-2 C32 0.020
737 plan-2 C33 0.020
737 plan-2 H32 0.020
737 plan-2 H33 0.020
737 plan-3 N05 0.020
737 plan-3 CY 0.020
737 plan-3 C13 0.020
737 plan-3 H05 0.020
737 plan-4 N09 0.020
737 plan-4 C08 0.020
737 plan-4 C10 0.020
737 plan-4 H09 0.020
737 plan-5 C10 0.020
737 plan-5 N09 0.020
737 plan-5 N11 0.020
737 plan-5 N12 0.020
737 plan-5 H12 0.020
737 plan-5 H09 0.020
737 plan-5 H112 0.020
737 plan-5 H111 0.020
737 plan-6 N11 0.020
737 plan-6 C10 0.020
737 plan-6 H111 0.020
737 plan-6 H112 0.020
737 plan-7 C13 0.020
737 plan-7 N05 0.020
737 plan-7 O14 0.020
737 plan-7 C15 0.020
737 plan-7 H05 0.020
737 plan-8 N16 0.020
737 plan-8 C15 0.020
737 plan-8 C17 0.020
737 plan-8 C21 0.020
737 plan-8 N18 0.020
737 plan-8 C19 0.020
737 plan-8 C20 0.020
737 plan-8 C23 0.020
737 plan-8 H19 0.020
737 plan-8 N22 0.020
737 plan-8 O30 0.020
737 plan-8 H22 0.020
737 plan-9 N22 0.020
737 plan-9 C20 0.020
737 plan-9 C35 0.020
737 plan-9 H22 0.020
737 plan-10 C23 0.020
737 plan-10 C17 0.020
737 plan-10 C24 0.020
737 plan-10 C28 0.020
737 plan-10 C25 0.020
737 plan-10 C26 0.020
737 plan-10 C27 0.020
737 plan-10 H24 0.020
737 plan-10 H25 0.020
737 plan-10 H26 0.020
737 plan-10 C29 0.020
737 plan-10 H28 0.020
737 plan-11 C36 0.020
737 plan-11 C35 0.020
737 plan-11 C37 0.020
737 plan-11 C45 0.020
737 plan-11 C38 0.020
737 plan-11 C39 0.020
737 plan-11 H37 0.020
737 plan-11 H38 0.020
737 plan-11 C40 0.020
737 plan-11 H39 0.020
737 plan-11 C41 0.020
737 plan-11 C42 0.020
737 plan-11 C43 0.020
737 plan-11 N44 0.020
737 plan-11 H41 0.020
737 plan-11 H42 0.020
737 plan-11 H43 0.020
# ------------------------------------------------------
|