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
|
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
PB9 PB9 '"methyl 4-{[{(3S)-6-cyano-1-[(1-meth' non-polymer 73 40 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PB9
#
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
PB9 O55 O O 0.000 0.000 0.000 0.000
PB9 C53 C C 0.000 -0.929 -0.207 -0.754
PB9 O54 O O2 0.000 -0.879 -1.240 -1.618
PB9 C56 C CH3 0.000 0.319 -2.062 -1.592
PB9 H563 H H 0.000 0.239 -2.836 -2.313
PB9 H562 H H 0.000 1.169 -1.466 -1.814
PB9 H561 H H 0.000 0.438 -2.493 -0.630
PB9 N41 N N 0.000 -2.012 0.595 -0.727
PB9 C40 C CH2 0.000 -2.083 1.724 0.209
PB9 H401 H H 0.000 -2.077 2.665 -0.345
PB9 H402 H H 0.000 -1.226 1.697 0.886
PB9 C39 C CH2 0.000 -3.379 1.614 1.019
PB9 H392 H H 0.000 -3.491 2.497 1.651
PB9 H391 H H 0.000 -3.343 0.721 1.646
PB9 C42 C CH2 0.000 -3.143 0.356 -1.633
PB9 H421 H H 0.000 -2.990 -0.578 -2.177
PB9 H422 H H 0.000 -3.228 1.180 -2.344
PB9 C43 C CH2 0.000 -4.428 0.261 -0.804
PB9 H431 H H 0.000 -4.383 -0.621 -0.161
PB9 H432 H H 0.000 -5.288 0.179 -1.472
PB9 C36 C CH1 0.000 -4.568 1.517 0.059
PB9 H36 H H 0.000 -4.590 2.405 -0.588
PB9 C35 C CH2 0.000 -5.867 1.441 0.864
PB9 H351 H H 0.000 -5.956 2.328 1.495
PB9 H352 H H 0.000 -5.853 0.548 1.493
PB9 N20 N N 0.000 -7.006 1.376 -0.055
PB9 S22 S ST 0.000 -7.387 2.683 -0.998
PB9 O24 O OS 0.000 -6.171 3.384 -1.220
PB9 O25 O OS 0.000 -8.206 2.194 -2.050
PB9 C23 C CR6 0.000 -8.403 3.748 -0.029
PB9 C30 C CR16 0.000 -9.779 3.658 -0.132
PB9 H30 H H 0.000 -10.233 2.942 -0.807
PB9 C29 C CR16 0.000 -10.570 4.495 0.639
PB9 H29 H H 0.000 -11.651 4.442 0.585
PB9 C28 C CR16 0.000 -9.945 5.403 1.480
PB9 H28 H H 0.000 -10.532 6.075 2.095
PB9 C27 C CR16 0.000 -8.565 5.439 1.526
PB9 H27 H H 0.000 -8.069 6.146 2.180
PB9 N26 N NRD6 0.000 -7.843 4.623 0.782
PB9 C12 C CH1 0.000 -7.810 0.154 -0.139
PB9 H12 H H 0.000 -8.607 0.284 -0.884
PB9 C13 C CH2 0.000 -6.918 -1.026 -0.533
PB9 H131 H H 0.000 -6.012 -1.015 0.076
PB9 H132 H H 0.000 -6.648 -0.939 -1.588
PB9 C4 C CR6 0.000 -7.661 -2.319 -0.309
PB9 C5 C CR16 0.000 -7.163 -3.464 -0.902
PB9 H5 H H 0.000 -6.275 -3.408 -1.518
PB9 C6 C CR6 0.000 -7.799 -4.692 -0.710
PB9 C18 C CSP 0.000 -7.281 -5.875 -1.327
PB9 N19 N NS 0.000 -6.870 -6.815 -1.816
PB9 C1 C CR16 0.000 -8.952 -4.756 0.078
PB9 H1 H H 0.000 -9.456 -5.702 0.227
PB9 C11 C CH2 0.000 -8.425 -0.158 1.231
PB9 H111 H H 0.000 -8.954 0.721 1.608
PB9 H112 H H 0.000 -7.639 -0.438 1.935
PB9 N10 N NT 0.000 -9.368 -1.269 1.081
PB9 C3 C CR6 0.000 -8.804 -2.384 0.472
PB9 C2 C CR16 0.000 -9.443 -3.614 0.663
PB9 H2 H H 0.000 -10.333 -3.667 1.278
PB9 C60 C CH2 0.000 -9.975 -1.622 2.370
PB9 H601 H H 0.000 -9.272 -2.223 2.950
PB9 H602 H H 0.000 -10.887 -2.196 2.196
PB9 C61 C CR5 0.000 -10.309 -0.363 3.130
PB9 N67 N NR5 0.000 -11.423 0.416 2.970
PB9 C68 C CH3 0.000 -12.518 0.183 2.024
PB9 H683 H H 0.000 -12.881 1.114 1.676
PB9 H682 H H 0.000 -12.159 -0.387 1.209
PB9 H681 H H 0.000 -13.294 -0.343 2.512
PB9 C66 C CR15 0.000 -11.326 1.437 3.848
PB9 H66 H H 0.000 -12.053 2.229 3.978
PB9 N65 N NRD5 0.000 -10.210 1.311 4.514
PB9 C64 C CR15 0.000 -9.565 0.213 4.093
PB9 H64 H H 0.000 -8.613 -0.146 4.463
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
PB9 O55 n/a C53 START
PB9 C53 O55 N41 .
PB9 O54 C53 C56 .
PB9 C56 O54 H561 .
PB9 H563 C56 . .
PB9 H562 C56 . .
PB9 H561 C56 . .
PB9 N41 C53 C42 .
PB9 C40 N41 C39 .
PB9 H401 C40 . .
PB9 H402 C40 . .
PB9 C39 C40 H391 .
PB9 H392 C39 . .
PB9 H391 C39 . .
PB9 C42 N41 C43 .
PB9 H421 C42 . .
PB9 H422 C42 . .
PB9 C43 C42 C36 .
PB9 H431 C43 . .
PB9 H432 C43 . .
PB9 C36 C43 C35 .
PB9 H36 C36 . .
PB9 C35 C36 N20 .
PB9 H351 C35 . .
PB9 H352 C35 . .
PB9 N20 C35 C12 .
PB9 S22 N20 C23 .
PB9 O24 S22 . .
PB9 O25 S22 . .
PB9 C23 S22 C30 .
PB9 C30 C23 C29 .
PB9 H30 C30 . .
PB9 C29 C30 C28 .
PB9 H29 C29 . .
PB9 C28 C29 C27 .
PB9 H28 C28 . .
PB9 C27 C28 N26 .
PB9 H27 C27 . .
PB9 N26 C27 . .
PB9 C12 N20 C11 .
PB9 H12 C12 . .
PB9 C13 C12 C4 .
PB9 H131 C13 . .
PB9 H132 C13 . .
PB9 C4 C13 C5 .
PB9 C5 C4 C6 .
PB9 H5 C5 . .
PB9 C6 C5 C1 .
PB9 C18 C6 N19 .
PB9 N19 C18 . .
PB9 C1 C6 H1 .
PB9 H1 C1 . .
PB9 C11 C12 N10 .
PB9 H111 C11 . .
PB9 H112 C11 . .
PB9 N10 C11 C60 .
PB9 C3 N10 C2 .
PB9 C2 C3 H2 .
PB9 H2 C2 . .
PB9 C60 N10 C61 .
PB9 H601 C60 . .
PB9 H602 C60 . .
PB9 C61 C60 N67 .
PB9 N67 C61 C66 .
PB9 C68 N67 H681 .
PB9 H683 C68 . .
PB9 H682 C68 . .
PB9 H681 C68 . .
PB9 C66 N67 N65 .
PB9 H66 C66 . .
PB9 N65 C66 C64 .
PB9 C64 N65 H64 .
PB9 H64 C64 . END
PB9 C1 C2 . ADD
PB9 C3 C4 . ADD
PB9 C23 N26 . ADD
PB9 C36 C39 . ADD
PB9 C61 C64 . 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
PB9 C56 O54 single 1.426 0.020
PB9 O54 C53 single 1.454 0.020
PB9 C53 O55 double 1.220 0.020
PB9 N41 C53 single 1.330 0.020
PB9 C42 N41 single 1.455 0.020
PB9 C43 C42 single 1.524 0.020
PB9 C40 N41 single 1.455 0.020
PB9 C36 C43 single 1.524 0.020
PB9 C39 C40 single 1.524 0.020
PB9 C35 C36 single 1.524 0.020
PB9 C36 C39 single 1.524 0.020
PB9 N20 C35 single 1.455 0.020
PB9 O24 S22 double 1.436 0.020
PB9 S22 N20 single 1.520 0.020
PB9 C12 N20 single 1.455 0.020
PB9 C29 C30 double 1.390 0.020
PB9 C30 C23 single 1.390 0.020
PB9 C23 S22 single 1.595 0.020
PB9 O25 S22 double 1.436 0.020
PB9 C28 C29 single 1.390 0.020
PB9 C11 C12 single 1.524 0.020
PB9 C13 C12 single 1.524 0.020
PB9 C23 N26 double 1.350 0.020
PB9 N10 C11 single 1.469 0.020
PB9 C4 C13 single 1.511 0.020
PB9 C27 C28 double 1.390 0.020
PB9 N26 C27 single 1.337 0.020
PB9 C60 N10 single 1.469 0.020
PB9 C3 N10 single 1.405 0.020
PB9 C3 C4 double 1.487 0.020
PB9 C5 C4 single 1.390 0.020
PB9 C61 C60 single 1.510 0.020
PB9 C2 C3 single 1.390 0.020
PB9 C6 C5 double 1.390 0.020
PB9 C68 N67 single 1.485 0.020
PB9 N67 C61 single 1.337 0.020
PB9 C61 C64 double 1.387 0.020
PB9 C1 C2 double 1.390 0.020
PB9 C1 C6 single 1.390 0.020
PB9 C18 C6 single 1.285 0.020
PB9 C66 N67 single 1.337 0.020
PB9 C64 N65 single 1.350 0.020
PB9 N19 C18 triple 1.158 0.020
PB9 N65 C66 double 1.350 0.020
PB9 H1 C1 single 1.083 0.020
PB9 H2 C2 single 1.083 0.020
PB9 H5 C5 single 1.083 0.020
PB9 H111 C11 single 1.092 0.020
PB9 H112 C11 single 1.092 0.020
PB9 H12 C12 single 1.099 0.020
PB9 H131 C13 single 1.092 0.020
PB9 H132 C13 single 1.092 0.020
PB9 H27 C27 single 1.083 0.020
PB9 H28 C28 single 1.083 0.020
PB9 H29 C29 single 1.083 0.020
PB9 H30 C30 single 1.083 0.020
PB9 H351 C35 single 1.092 0.020
PB9 H352 C35 single 1.092 0.020
PB9 H36 C36 single 1.099 0.020
PB9 H391 C39 single 1.092 0.020
PB9 H392 C39 single 1.092 0.020
PB9 H401 C40 single 1.092 0.020
PB9 H402 C40 single 1.092 0.020
PB9 H421 C42 single 1.092 0.020
PB9 H422 C42 single 1.092 0.020
PB9 H431 C43 single 1.092 0.020
PB9 H432 C43 single 1.092 0.020
PB9 H561 C56 single 1.059 0.020
PB9 H562 C56 single 1.059 0.020
PB9 H563 C56 single 1.059 0.020
PB9 H601 C60 single 1.092 0.020
PB9 H602 C60 single 1.092 0.020
PB9 H64 C64 single 1.083 0.020
PB9 H66 C66 single 1.083 0.020
PB9 H681 C68 single 1.059 0.020
PB9 H682 C68 single 1.059 0.020
PB9 H683 C68 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
PB9 O55 C53 O54 119.000 3.000
PB9 O55 C53 N41 123.000 3.000
PB9 O54 C53 N41 120.000 3.000
PB9 C53 O54 C56 120.000 3.000
PB9 O54 C56 H563 109.470 3.000
PB9 O54 C56 H562 109.470 3.000
PB9 O54 C56 H561 109.470 3.000
PB9 H563 C56 H562 109.470 3.000
PB9 H563 C56 H561 109.470 3.000
PB9 H562 C56 H561 109.470 3.000
PB9 C53 N41 C40 127.000 3.000
PB9 C53 N41 C42 127.000 3.000
PB9 C40 N41 C42 120.000 3.000
PB9 N41 C40 H401 109.470 3.000
PB9 N41 C40 H402 109.470 3.000
PB9 N41 C40 C39 105.000 3.000
PB9 H401 C40 H402 107.900 3.000
PB9 H401 C40 C39 109.470 3.000
PB9 H402 C40 C39 109.470 3.000
PB9 C40 C39 H392 109.470 3.000
PB9 C40 C39 H391 109.470 3.000
PB9 C40 C39 C36 111.000 3.000
PB9 H392 C39 H391 107.900 3.000
PB9 H392 C39 C36 109.470 3.000
PB9 H391 C39 C36 109.470 3.000
PB9 N41 C42 H421 109.470 3.000
PB9 N41 C42 H422 109.470 3.000
PB9 N41 C42 C43 105.000 3.000
PB9 H421 C42 H422 107.900 3.000
PB9 H421 C42 C43 109.470 3.000
PB9 H422 C42 C43 109.470 3.000
PB9 C42 C43 H431 109.470 3.000
PB9 C42 C43 H432 109.470 3.000
PB9 C42 C43 C36 111.000 3.000
PB9 H431 C43 H432 107.900 3.000
PB9 H431 C43 C36 109.470 3.000
PB9 H432 C43 C36 109.470 3.000
PB9 C43 C36 H36 108.340 3.000
PB9 C43 C36 C35 109.470 3.000
PB9 C43 C36 C39 109.470 3.000
PB9 H36 C36 C35 108.340 3.000
PB9 H36 C36 C39 108.340 3.000
PB9 C35 C36 C39 109.470 3.000
PB9 C36 C35 H351 109.470 3.000
PB9 C36 C35 H352 109.470 3.000
PB9 C36 C35 N20 105.000 3.000
PB9 H351 C35 H352 107.900 3.000
PB9 H351 C35 N20 109.470 3.000
PB9 H352 C35 N20 109.470 3.000
PB9 C35 N20 S22 120.000 3.000
PB9 C35 N20 C12 112.000 3.000
PB9 S22 N20 C12 120.000 3.000
PB9 N20 S22 O24 109.500 3.000
PB9 N20 S22 O25 109.500 3.000
PB9 N20 S22 C23 109.500 3.000
PB9 O24 S22 O25 109.500 3.000
PB9 O24 S22 C23 109.500 3.000
PB9 O25 S22 C23 109.500 3.000
PB9 S22 C23 C30 120.000 3.000
PB9 S22 C23 N26 120.000 3.000
PB9 C30 C23 N26 120.000 3.000
PB9 C23 C30 H30 120.000 3.000
PB9 C23 C30 C29 120.000 3.000
PB9 H30 C30 C29 120.000 3.000
PB9 C30 C29 H29 120.000 3.000
PB9 C30 C29 C28 120.000 3.000
PB9 H29 C29 C28 120.000 3.000
PB9 C29 C28 H28 120.000 3.000
PB9 C29 C28 C27 120.000 3.000
PB9 H28 C28 C27 120.000 3.000
PB9 C28 C27 H27 120.000 3.000
PB9 C28 C27 N26 120.000 3.000
PB9 H27 C27 N26 120.000 3.000
PB9 C27 N26 C23 120.000 3.000
PB9 N20 C12 H12 109.470 3.000
PB9 N20 C12 C13 105.000 3.000
PB9 N20 C12 C11 105.000 3.000
PB9 H12 C12 C13 108.340 3.000
PB9 H12 C12 C11 108.340 3.000
PB9 C13 C12 C11 109.470 3.000
PB9 C12 C13 H131 109.470 3.000
PB9 C12 C13 H132 109.470 3.000
PB9 C12 C13 C4 109.470 3.000
PB9 H131 C13 H132 107.900 3.000
PB9 H131 C13 C4 109.470 3.000
PB9 H132 C13 C4 109.470 3.000
PB9 C13 C4 C5 120.000 3.000
PB9 C13 C4 C3 120.000 3.000
PB9 C5 C4 C3 120.000 3.000
PB9 C4 C5 H5 120.000 3.000
PB9 C4 C5 C6 120.000 3.000
PB9 H5 C5 C6 120.000 3.000
PB9 C5 C6 C18 120.000 3.000
PB9 C5 C6 C1 120.000 3.000
PB9 C18 C6 C1 120.000 3.000
PB9 C6 C18 N19 180.000 3.000
PB9 C6 C1 H1 120.000 3.000
PB9 C6 C1 C2 120.000 3.000
PB9 H1 C1 C2 120.000 3.000
PB9 C12 C11 H111 109.470 3.000
PB9 C12 C11 H112 109.470 3.000
PB9 C12 C11 N10 109.500 3.000
PB9 H111 C11 H112 107.900 3.000
PB9 H111 C11 N10 109.470 3.000
PB9 H112 C11 N10 109.470 3.000
PB9 C11 N10 C3 109.500 3.000
PB9 C11 N10 C60 109.470 3.000
PB9 C3 N10 C60 109.500 3.000
PB9 N10 C3 C2 120.000 3.000
PB9 N10 C3 C4 120.000 3.000
PB9 C2 C3 C4 120.000 3.000
PB9 C3 C2 H2 120.000 3.000
PB9 C3 C2 C1 120.000 3.000
PB9 H2 C2 C1 120.000 3.000
PB9 N10 C60 H601 109.470 3.000
PB9 N10 C60 H602 109.470 3.000
PB9 N10 C60 C61 109.500 3.000
PB9 H601 C60 H602 107.900 3.000
PB9 H601 C60 C61 109.470 3.000
PB9 H602 C60 C61 109.470 3.000
PB9 C60 C61 N67 126.000 3.000
PB9 C60 C61 C64 126.000 3.000
PB9 N67 C61 C64 108.000 3.000
PB9 C61 N67 C68 126.000 3.000
PB9 C61 N67 C66 108.000 3.000
PB9 C68 N67 C66 126.000 3.000
PB9 N67 C68 H683 109.470 3.000
PB9 N67 C68 H682 109.470 3.000
PB9 N67 C68 H681 109.470 3.000
PB9 H683 C68 H682 109.470 3.000
PB9 H683 C68 H681 109.470 3.000
PB9 H682 C68 H681 109.470 3.000
PB9 N67 C66 H66 126.000 3.000
PB9 N67 C66 N65 108.000 3.000
PB9 H66 C66 N65 126.000 3.000
PB9 C66 N65 C64 108.000 3.000
PB9 N65 C64 H64 126.000 3.000
PB9 N65 C64 C61 108.000 3.000
PB9 H64 C64 C61 126.000 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
PB9 var_1 O55 C53 O54 C56 -0.045 20.000 1
PB9 var_2 C53 O54 C56 H561 60.017 20.000 1
PB9 CONST_1 O55 C53 N41 C42 180.000 0.000 0
PB9 var_3 C53 N41 C40 C39 -120.000 20.000 1
PB9 var_4 N41 C40 C39 C36 -60.000 20.000 3
PB9 var_5 C53 N41 C42 C43 120.000 20.000 1
PB9 var_6 N41 C42 C43 C36 60.000 20.000 3
PB9 var_7 C42 C43 C36 C35 180.000 20.000 3
PB9 var_8 C43 C36 C39 C40 60.000 20.000 3
PB9 var_9 C43 C36 C35 N20 -61.120 20.000 3
PB9 var_10 C36 C35 N20 C12 112.357 20.000 1
PB9 var_11 C35 N20 S22 C23 -85.068 20.000 1
PB9 var_12 N20 S22 C23 C30 -95.081 20.000 1
PB9 CONST_2 S22 C23 N26 C27 180.000 0.000 0
PB9 CONST_3 S22 C23 C30 C29 180.000 0.000 0
PB9 CONST_4 C23 C30 C29 C28 0.000 0.000 0
PB9 CONST_5 C30 C29 C28 C27 0.000 0.000 0
PB9 CONST_6 C29 C28 C27 N26 0.000 0.000 0
PB9 CONST_7 C28 C27 N26 C23 0.000 0.000 0
PB9 var_13 C35 N20 C12 C11 59.981 20.000 3
PB9 var_14 N20 C12 C13 C4 180.000 20.000 3
PB9 var_15 C12 C13 C4 C5 150.000 20.000 2
PB9 CONST_8 C13 C4 C5 C6 180.000 0.000 0
PB9 CONST_9 C4 C5 C6 C1 0.000 0.000 0
PB9 var_16 C5 C6 C18 N19 168.910 20.000 1
PB9 CONST_10 C5 C6 C1 C2 0.000 0.000 0
PB9 CONST_11 C6 C1 C2 C3 0.000 0.000 0
PB9 var_17 N20 C12 C11 N10 180.000 20.000 3
PB9 var_18 C12 C11 N10 C60 180.000 20.000 1
PB9 var_19 C11 N10 C3 C2 150.000 20.000 1
PB9 CONST_12 N10 C3 C4 C13 0.000 0.000 0
PB9 CONST_13 N10 C3 C2 C1 180.000 0.000 0
PB9 var_20 C11 N10 C60 C61 41.206 20.000 1
PB9 var_21 N10 C60 C61 N67 82.239 20.000 2
PB9 CONST_14 C60 C61 C64 N65 180.000 0.000 0
PB9 CONST_15 C60 C61 N67 C66 180.000 0.000 0
PB9 var_22 C61 N67 C68 H681 94.885 20.000 1
PB9 CONST_16 C61 N67 C66 N65 0.000 0.000 0
PB9 CONST_17 N67 C66 N65 C64 0.000 0.000 0
PB9 CONST_18 C66 N65 C64 C61 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
PB9 chir_01 N10 C3 C11 C60 positiv
PB9 chir_02 C12 C11 C13 N20 positiv
PB9 chir_03 S22 N20 C23 O24 negativ
PB9 chir_04 C36 C35 C39 C43 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
PB9 plan-1 C1 0.020
PB9 plan-1 C2 0.020
PB9 plan-1 C6 0.020
PB9 plan-1 H1 0.020
PB9 plan-1 C3 0.020
PB9 plan-1 C4 0.020
PB9 plan-1 C5 0.020
PB9 plan-1 H2 0.020
PB9 plan-1 N10 0.020
PB9 plan-1 C13 0.020
PB9 plan-1 H5 0.020
PB9 plan-1 C18 0.020
PB9 plan-2 N20 0.020
PB9 plan-2 C12 0.020
PB9 plan-2 S22 0.020
PB9 plan-2 C35 0.020
PB9 plan-3 C23 0.020
PB9 plan-3 S22 0.020
PB9 plan-3 N26 0.020
PB9 plan-3 C30 0.020
PB9 plan-3 C27 0.020
PB9 plan-3 C28 0.020
PB9 plan-3 C29 0.020
PB9 plan-3 H27 0.020
PB9 plan-3 H28 0.020
PB9 plan-3 H29 0.020
PB9 plan-3 H30 0.020
PB9 plan-4 N41 0.020
PB9 plan-4 C40 0.020
PB9 plan-4 C42 0.020
PB9 plan-4 C53 0.020
PB9 plan-5 C53 0.020
PB9 plan-5 N41 0.020
PB9 plan-5 O54 0.020
PB9 plan-5 O55 0.020
PB9 plan-6 C61 0.020
PB9 plan-6 C60 0.020
PB9 plan-6 C64 0.020
PB9 plan-6 N67 0.020
PB9 plan-6 N65 0.020
PB9 plan-6 C66 0.020
PB9 plan-6 H64 0.020
PB9 plan-6 H66 0.020
PB9 plan-6 C68 0.020
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