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
|
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
PCY PCY 'PACTAMYCIN ' non-polymer 78 40 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PCY
#
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
PCY O39 O O 0.000 0.000 0.000 0.000
PCY C32 C C 0.000 -0.373 0.408 1.079
PCY C38 C CH3 0.000 0.631 0.925 2.077
PCY H383 H H 0.000 0.415 1.937 2.305
PCY H382 H H 0.000 0.581 0.347 2.963
PCY H381 H H 0.000 1.606 0.857 1.667
PCY C28 C CR6 0.000 -1.806 0.398 1.414
PCY C24 C CR16 0.000 -2.739 -0.087 0.493
PCY H24 H H 0.000 -2.410 -0.461 -0.468
PCY C33 C CR16 0.000 -2.240 0.868 2.658
PCY H33 H H 0.000 -1.520 1.240 3.377
PCY C29 C CR16 0.000 -3.584 0.857 2.969
PCY H29 H H 0.000 -3.918 1.222 3.932
PCY C25 C CR16 0.000 -4.506 0.382 2.054
PCY H25 H H 0.000 -5.560 0.376 2.305
PCY C22 C CR6 0.000 -4.087 -0.087 0.814
PCY N20 N NH1 0.000 -5.024 -0.564 -0.105
PCY H20 H H 0.000 -4.715 -0.964 -0.980
PCY C17 C CH1 0.000 -6.454 -0.486 0.200
PCY H17 H H 0.000 -6.617 -0.508 1.286
PCY C8 C CH1 0.000 -7.069 0.795 -0.414
PCY H8 H H 0.000 -6.636 0.999 -1.403
PCY N16 N NH2 0.000 -6.885 1.945 0.480
PCY H162 H H 0.000 -7.669 2.315 1.006
PCY H161 H H 0.000 -5.974 2.378 0.578
PCY C3 C CT 0.000 -8.569 0.430 -0.536
PCY C6 C CH1 0.000 -9.242 1.285 -1.612
PCY H6 H H 0.000 -8.711 1.160 -2.565
PCY O12 O OH1 0.000 -10.602 0.873 -1.766
PCY H12 H H 0.000 -11.069 0.984 -0.927
PCY C11 C CH3 0.000 -9.199 2.756 -1.194
PCY H113 H H 0.000 -9.214 2.825 -0.137
PCY H112 H H 0.000 -8.312 3.203 -1.564
PCY H111 H H 0.000 -10.040 3.262 -1.592
PCY N2 N NH1 0.000 -9.246 0.602 0.752
PCY H2 H H 0.000 -9.957 1.311 0.858
PCY C1 C C 0.000 -8.920 -0.186 1.794
PCY O5 O O 0.000 -8.171 -1.130 1.632
PCY N4 N N 0.000 -9.424 0.071 3.017
PCY C10 C CH3 0.000 -10.398 1.151 3.195
PCY H103 H H 0.000 -11.271 0.769 3.659
PCY H102 H H 0.000 -9.980 1.910 3.804
PCY H101 H H 0.000 -10.652 1.559 2.250
PCY C9 C CH3 0.000 -8.998 -0.728 4.168
PCY H93 H H 0.000 -9.239 -1.747 4.003
PCY H92 H H 0.000 -7.951 -0.632 4.300
PCY H91 H H 0.000 -9.494 -0.387 5.041
PCY C15 C CT 0.000 -7.219 -1.637 -0.484
PCY O19 O OH1 0.000 -7.442 -2.697 0.446
PCY H19 H H 0.000 -6.592 -3.042 0.751
PCY C7 C CT 0.000 -8.567 -1.055 -0.950
PCY O14 O OH1 0.000 -8.682 -1.165 -2.371
PCY H14 H H 0.000 -8.655 -2.097 -2.625
PCY C13 C CH3 0.000 -9.721 -1.796 -0.272
PCY H133 H H 0.000 -9.580 -1.785 0.778
PCY H132 H H 0.000 -10.636 -1.318 -0.509
PCY H131 H H 0.000 -9.748 -2.798 -0.613
PCY C18 C CH2 0.000 -6.425 -2.154 -1.684
PCY H181 H H 0.000 -7.017 -2.935 -2.165
PCY H182 H H 0.000 -5.493 -2.584 -1.309
PCY O21 O O2 -0.500 -6.114 -1.073 -2.681
PCY C23 C C 0.000 -5.545 -1.292 -3.773
PCY O26 O O -0.500 -5.121 -2.439 -4.039
PCY C27 C CR6 0.000 -5.372 -0.199 -4.746
PCY C31 C CR6 0.000 -4.185 0.548 -4.765
PCY O36 O OH1 0.000 -3.188 0.264 -3.889
PCY H36 H H 0.000 -3.307 0.789 -3.086
PCY C37 C CR16 0.000 -4.032 1.571 -5.689
PCY H37 H H 0.000 -3.114 2.145 -5.712
PCY C40 C CR16 0.000 -5.047 1.858 -6.578
PCY H40 H H 0.000 -4.924 2.660 -7.295
PCY C35 C CR16 0.000 -6.224 1.127 -6.560
PCY H35 H H 0.000 -7.015 1.361 -7.261
PCY C30 C CR6 0.000 -6.392 0.102 -5.654
PCY C34 C CH3 0.000 -7.674 -0.688 -5.638
PCY H343 H H 0.000 -8.130 -0.640 -6.592
PCY H342 H H 0.000 -7.463 -1.698 -5.397
PCY H341 H H 0.000 -8.330 -0.282 -4.912
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
PCY O39 n/a C32 START
PCY C32 O39 C28 .
PCY C38 C32 H381 .
PCY H383 C38 . .
PCY H382 C38 . .
PCY H381 C38 . .
PCY C28 C32 C33 .
PCY C24 C28 H24 .
PCY H24 C24 . .
PCY C33 C28 C29 .
PCY H33 C33 . .
PCY C29 C33 C25 .
PCY H29 C29 . .
PCY C25 C29 C22 .
PCY H25 C25 . .
PCY C22 C25 N20 .
PCY N20 C22 C17 .
PCY H20 N20 . .
PCY C17 N20 C15 .
PCY H17 C17 . .
PCY C8 C17 C3 .
PCY H8 C8 . .
PCY N16 C8 H161 .
PCY H162 N16 . .
PCY H161 N16 . .
PCY C3 C8 N2 .
PCY C6 C3 C11 .
PCY H6 C6 . .
PCY O12 C6 H12 .
PCY H12 O12 . .
PCY C11 C6 H111 .
PCY H113 C11 . .
PCY H112 C11 . .
PCY H111 C11 . .
PCY N2 C3 C1 .
PCY H2 N2 . .
PCY C1 N2 N4 .
PCY O5 C1 . .
PCY N4 C1 C9 .
PCY C10 N4 H101 .
PCY H103 C10 . .
PCY H102 C10 . .
PCY H101 C10 . .
PCY C9 N4 H91 .
PCY H93 C9 . .
PCY H92 C9 . .
PCY H91 C9 . .
PCY C15 C17 C18 .
PCY O19 C15 H19 .
PCY H19 O19 . .
PCY C7 C15 C13 .
PCY O14 C7 H14 .
PCY H14 O14 . .
PCY C13 C7 H131 .
PCY H133 C13 . .
PCY H132 C13 . .
PCY H131 C13 . .
PCY C18 C15 O21 .
PCY H181 C18 . .
PCY H182 C18 . .
PCY O21 C18 C23 .
PCY C23 O21 C27 .
PCY O26 C23 . .
PCY C27 C23 C31 .
PCY C31 C27 C37 .
PCY O36 C31 H36 .
PCY H36 O36 . .
PCY C37 C31 C40 .
PCY H37 C37 . .
PCY C40 C37 C35 .
PCY H40 C40 . .
PCY C35 C40 C30 .
PCY H35 C35 . .
PCY C30 C35 C34 .
PCY C34 C30 H341 .
PCY H343 C34 . .
PCY H342 C34 . .
PCY H341 C34 . END
PCY C3 C7 . ADD
PCY C22 C24 . ADD
PCY C27 C30 . 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
PCY C1 N2 single 1.330 0.020
PCY N4 C1 single 1.330 0.020
PCY O5 C1 double 1.220 0.020
PCY N2 C3 single 1.450 0.020
PCY H2 N2 single 1.010 0.020
PCY C6 C3 single 1.524 0.020
PCY C3 C7 single 1.524 0.020
PCY C3 C8 single 1.524 0.020
PCY C9 N4 single 1.455 0.020
PCY C10 N4 single 1.455 0.020
PCY C11 C6 single 1.524 0.020
PCY O12 C6 single 1.432 0.020
PCY H6 C6 single 1.099 0.020
PCY C13 C7 single 1.524 0.020
PCY O14 C7 single 1.432 0.020
PCY C7 C15 single 1.524 0.020
PCY N16 C8 single 1.450 0.020
PCY C8 C17 single 1.524 0.020
PCY H8 C8 single 1.099 0.020
PCY H91 C9 single 1.059 0.020
PCY H92 C9 single 1.059 0.020
PCY H93 C9 single 1.059 0.020
PCY H101 C10 single 1.059 0.020
PCY H102 C10 single 1.059 0.020
PCY H103 C10 single 1.059 0.020
PCY H111 C11 single 1.059 0.020
PCY H112 C11 single 1.059 0.020
PCY H113 C11 single 1.059 0.020
PCY H12 O12 single 0.967 0.020
PCY H131 C13 single 1.059 0.020
PCY H132 C13 single 1.059 0.020
PCY H133 C13 single 1.059 0.020
PCY H14 O14 single 0.967 0.020
PCY C15 C17 single 1.524 0.020
PCY C18 C15 single 1.524 0.020
PCY O19 C15 single 1.432 0.020
PCY H161 N16 single 1.010 0.020
PCY H162 N16 single 1.010 0.020
PCY C17 N20 single 1.450 0.020
PCY H17 C17 single 1.099 0.020
PCY O21 C18 single 1.426 0.020
PCY H181 C18 single 1.092 0.020
PCY H182 C18 single 1.092 0.020
PCY H19 O19 single 0.967 0.020
PCY N20 C22 single 1.350 0.020
PCY H20 N20 single 1.010 0.020
PCY C23 O21 deloc 1.454 0.020
PCY C22 C24 double 1.390 0.020
PCY C22 C25 single 1.390 0.020
PCY O26 C23 deloc 1.220 0.020
PCY C27 C23 single 1.500 0.020
PCY C24 C28 single 1.390 0.020
PCY H24 C24 single 1.083 0.020
PCY C25 C29 double 1.390 0.020
PCY H25 C25 single 1.083 0.020
PCY C27 C30 double 1.487 0.020
PCY C31 C27 single 1.487 0.020
PCY C28 C32 single 1.500 0.020
PCY C33 C28 double 1.390 0.020
PCY C29 C33 single 1.390 0.020
PCY H29 C29 single 1.083 0.020
PCY C34 C30 single 1.506 0.020
PCY C30 C35 single 1.390 0.020
PCY O36 C31 single 1.362 0.020
PCY C37 C31 double 1.390 0.020
PCY C38 C32 single 1.500 0.020
PCY C32 O39 double 1.220 0.020
PCY H33 C33 single 1.083 0.020
PCY H341 C34 single 1.059 0.020
PCY H342 C34 single 1.059 0.020
PCY H343 C34 single 1.059 0.020
PCY C35 C40 double 1.390 0.020
PCY H35 C35 single 1.083 0.020
PCY H36 O36 single 0.967 0.020
PCY C40 C37 single 1.390 0.020
PCY H37 C37 single 1.083 0.020
PCY H381 C38 single 1.059 0.020
PCY H382 C38 single 1.059 0.020
PCY H383 C38 single 1.059 0.020
PCY H40 C40 single 1.083 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
PCY O39 C32 C38 123.000 3.000
PCY O39 C32 C28 120.500 3.000
PCY C38 C32 C28 120.000 3.000
PCY C32 C38 H383 109.470 3.000
PCY C32 C38 H382 109.470 3.000
PCY C32 C38 H381 109.470 3.000
PCY H383 C38 H382 109.470 3.000
PCY H383 C38 H381 109.470 3.000
PCY H382 C38 H381 109.470 3.000
PCY C32 C28 C24 120.000 3.000
PCY C32 C28 C33 120.000 3.000
PCY C24 C28 C33 120.000 3.000
PCY C28 C24 H24 120.000 3.000
PCY C28 C24 C22 120.000 3.000
PCY H24 C24 C22 120.000 3.000
PCY C28 C33 H33 120.000 3.000
PCY C28 C33 C29 120.000 3.000
PCY H33 C33 C29 120.000 3.000
PCY C33 C29 H29 120.000 3.000
PCY C33 C29 C25 120.000 3.000
PCY H29 C29 C25 120.000 3.000
PCY C29 C25 H25 120.000 3.000
PCY C29 C25 C22 120.000 3.000
PCY H25 C25 C22 120.000 3.000
PCY C25 C22 N20 120.000 3.000
PCY C25 C22 C24 120.000 3.000
PCY N20 C22 C24 120.000 3.000
PCY C22 N20 H20 120.000 3.000
PCY C22 N20 C17 120.000 3.000
PCY H20 N20 C17 118.500 3.000
PCY N20 C17 H17 108.550 3.000
PCY N20 C17 C8 110.000 3.000
PCY N20 C17 C15 110.000 3.000
PCY H17 C17 C8 108.340 3.000
PCY H17 C17 C15 108.340 3.000
PCY C8 C17 C15 111.000 3.000
PCY C17 C8 H8 108.340 3.000
PCY C17 C8 N16 109.470 3.000
PCY C17 C8 C3 111.000 3.000
PCY H8 C8 N16 109.470 3.000
PCY H8 C8 C3 108.340 3.000
PCY N16 C8 C3 109.500 3.000
PCY C8 N16 H162 120.000 3.000
PCY C8 N16 H161 120.000 3.000
PCY H162 N16 H161 120.000 3.000
PCY C8 C3 C6 111.000 3.000
PCY C8 C3 N2 110.000 3.000
PCY C8 C3 C7 111.000 3.000
PCY C6 C3 N2 110.000 3.000
PCY C6 C3 C7 111.000 3.000
PCY N2 C3 C7 110.000 3.000
PCY C3 C6 H6 108.340 3.000
PCY C3 C6 O12 109.470 3.000
PCY C3 C6 C11 111.000 3.000
PCY H6 C6 O12 109.470 3.000
PCY H6 C6 C11 108.340 3.000
PCY O12 C6 C11 109.470 3.000
PCY C6 O12 H12 109.470 3.000
PCY C6 C11 H113 109.470 3.000
PCY C6 C11 H112 109.470 3.000
PCY C6 C11 H111 109.470 3.000
PCY H113 C11 H112 109.470 3.000
PCY H113 C11 H111 109.470 3.000
PCY H112 C11 H111 109.470 3.000
PCY C3 N2 H2 118.500 3.000
PCY C3 N2 C1 121.500 3.000
PCY H2 N2 C1 120.000 3.000
PCY N2 C1 O5 123.000 3.000
PCY N2 C1 N4 120.000 3.000
PCY O5 C1 N4 123.000 3.000
PCY C1 N4 C10 127.000 3.000
PCY C1 N4 C9 127.000 3.000
PCY C10 N4 C9 120.000 3.000
PCY N4 C10 H103 109.470 3.000
PCY N4 C10 H102 109.470 3.000
PCY N4 C10 H101 109.470 3.000
PCY H103 C10 H102 109.470 3.000
PCY H103 C10 H101 109.470 3.000
PCY H102 C10 H101 109.470 3.000
PCY N4 C9 H93 109.470 3.000
PCY N4 C9 H92 109.470 3.000
PCY N4 C9 H91 109.470 3.000
PCY H93 C9 H92 109.470 3.000
PCY H93 C9 H91 109.470 3.000
PCY H92 C9 H91 109.470 3.000
PCY C17 C15 O19 109.470 3.000
PCY C17 C15 C7 111.000 3.000
PCY C17 C15 C18 111.000 3.000
PCY O19 C15 C7 109.470 3.000
PCY O19 C15 C18 109.470 3.000
PCY C7 C15 C18 111.000 3.000
PCY C15 O19 H19 109.470 3.000
PCY C15 C7 O14 109.470 3.000
PCY C15 C7 C13 111.000 3.000
PCY C15 C7 C3 111.000 3.000
PCY O14 C7 C13 109.470 3.000
PCY O14 C7 C3 109.470 3.000
PCY C13 C7 C3 111.000 3.000
PCY C7 O14 H14 109.470 3.000
PCY C7 C13 H133 109.470 3.000
PCY C7 C13 H132 109.470 3.000
PCY C7 C13 H131 109.470 3.000
PCY H133 C13 H132 109.470 3.000
PCY H133 C13 H131 109.470 3.000
PCY H132 C13 H131 109.470 3.000
PCY C15 C18 H181 109.470 3.000
PCY C15 C18 H182 109.470 3.000
PCY C15 C18 O21 109.500 3.000
PCY H181 C18 H182 107.900 3.000
PCY H181 C18 O21 109.470 3.000
PCY H182 C18 O21 109.470 3.000
PCY C18 O21 C23 120.000 3.000
PCY O21 C23 O26 119.000 3.000
PCY O21 C23 C27 120.000 3.000
PCY O26 C23 C27 120.500 3.000
PCY C23 C27 C31 120.000 3.000
PCY C23 C27 C30 120.000 3.000
PCY C31 C27 C30 120.000 3.000
PCY C27 C31 O36 120.000 3.000
PCY C27 C31 C37 120.000 3.000
PCY O36 C31 C37 120.000 3.000
PCY C31 O36 H36 109.470 3.000
PCY C31 C37 H37 120.000 3.000
PCY C31 C37 C40 120.000 3.000
PCY H37 C37 C40 120.000 3.000
PCY C37 C40 H40 120.000 3.000
PCY C37 C40 C35 120.000 3.000
PCY H40 C40 C35 120.000 3.000
PCY C40 C35 H35 120.000 3.000
PCY C40 C35 C30 120.000 3.000
PCY H35 C35 C30 120.000 3.000
PCY C35 C30 C34 120.000 3.000
PCY C35 C30 C27 120.000 3.000
PCY C34 C30 C27 120.000 3.000
PCY C30 C34 H343 109.470 3.000
PCY C30 C34 H342 109.470 3.000
PCY C30 C34 H341 109.470 3.000
PCY H343 C34 H342 109.470 3.000
PCY H343 C34 H341 109.470 3.000
PCY H342 C34 H341 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
PCY var_1 O39 C32 C38 H381 -0.011 20.000 1
PCY var_2 O39 C32 C28 C33 -179.976 20.000 1
PCY CONST_1 C32 C28 C24 C22 180.000 0.000 0
PCY CONST_2 C32 C28 C33 C29 180.000 0.000 0
PCY CONST_3 C28 C33 C29 C25 0.000 0.000 0
PCY CONST_4 C33 C29 C25 C22 0.000 0.000 0
PCY CONST_5 C29 C25 C22 N20 180.000 0.000 0
PCY CONST_6 C25 C22 C24 C28 0.000 0.000 0
PCY var_3 C25 C22 N20 C17 4.218 20.000 1
PCY var_4 C22 N20 C17 C15 -150.257 20.000 3
PCY var_5 N20 C17 C8 C3 150.000 20.000 3
PCY var_6 C17 C8 N16 H161 73.959 20.000 1
PCY var_7 C17 C8 C3 N2 90.000 20.000 1
PCY var_8 C8 C3 C7 C15 30.000 20.000 1
PCY var_9 C8 C3 C6 C11 -63.603 20.000 1
PCY var_10 C3 C6 O12 H12 60.049 20.000 1
PCY var_11 C3 C6 C11 H111 -149.928 20.000 3
PCY var_12 C8 C3 N2 C1 -65.764 20.000 1
PCY CONST_7 C3 N2 C1 N4 180.000 0.000 0
PCY CONST_8 N2 C1 N4 C9 180.000 0.000 0
PCY var_13 C1 N4 C10 H101 5.133 20.000 1
PCY var_14 C1 N4 C9 H91 -180.000 20.000 1
PCY var_15 N20 C17 C15 C18 -30.000 20.000 1
PCY var_16 C17 C15 O19 H19 -61.409 20.000 1
PCY var_17 C17 C15 C7 C13 -120.000 20.000 1
PCY var_18 C15 C7 O14 H14 61.470 20.000 1
PCY var_19 C15 C7 C13 H131 -66.563 20.000 1
PCY var_20 C17 C15 C18 O21 -56.613 20.000 1
PCY var_21 C15 C18 O21 C23 -175.535 20.000 1
PCY var_22 C18 O21 C23 C27 175.053 20.000 1
PCY var_23 O21 C23 C27 C31 93.994 20.000 1
PCY CONST_9 C23 C27 C30 C35 180.000 0.000 0
PCY CONST_10 C23 C27 C31 C37 180.000 0.000 0
PCY var_24 C27 C31 O36 H36 -90.436 20.000 1
PCY CONST_11 C27 C31 C37 C40 0.000 0.000 0
PCY CONST_12 C31 C37 C40 C35 0.000 0.000 0
PCY CONST_13 C37 C40 C35 C30 0.000 0.000 0
PCY CONST_14 C40 C35 C30 C34 180.000 0.000 0
PCY var_25 C35 C30 C34 H341 -95.218 20.000 1
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
PCY chir_01 C3 N2 C6 C7 positiv
PCY chir_02 C6 C3 C11 O12 positiv
PCY chir_03 C7 C3 C13 O14 negativ
PCY chir_04 C8 C3 N16 C17 negativ
PCY chir_05 C15 C7 C17 C18 positiv
PCY chir_06 C17 C8 C15 N20 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
PCY plan-1 C1 0.020
PCY plan-1 N2 0.020
PCY plan-1 N4 0.020
PCY plan-1 O5 0.020
PCY plan-1 H2 0.020
PCY plan-2 N2 0.020
PCY plan-2 C1 0.020
PCY plan-2 C3 0.020
PCY plan-2 H2 0.020
PCY plan-3 N4 0.020
PCY plan-3 C1 0.020
PCY plan-3 C9 0.020
PCY plan-3 C10 0.020
PCY plan-4 N16 0.020
PCY plan-4 C8 0.020
PCY plan-4 H161 0.020
PCY plan-4 H162 0.020
PCY plan-5 N20 0.020
PCY plan-5 C17 0.020
PCY plan-5 C22 0.020
PCY plan-5 H20 0.020
PCY plan-6 C22 0.020
PCY plan-6 N20 0.020
PCY plan-6 C24 0.020
PCY plan-6 C25 0.020
PCY plan-6 C28 0.020
PCY plan-6 C29 0.020
PCY plan-6 C33 0.020
PCY plan-6 H24 0.020
PCY plan-6 H25 0.020
PCY plan-6 C32 0.020
PCY plan-6 H29 0.020
PCY plan-6 H33 0.020
PCY plan-6 H20 0.020
PCY plan-7 C23 0.020
PCY plan-7 O21 0.020
PCY plan-7 O26 0.020
PCY plan-7 C27 0.020
PCY plan-8 C27 0.020
PCY plan-8 C23 0.020
PCY plan-8 C30 0.020
PCY plan-8 C31 0.020
PCY plan-8 C35 0.020
PCY plan-8 C37 0.020
PCY plan-8 C40 0.020
PCY plan-8 C34 0.020
PCY plan-8 O36 0.020
PCY plan-8 H35 0.020
PCY plan-8 H37 0.020
PCY plan-8 H40 0.020
PCY plan-9 C32 0.020
PCY plan-9 C28 0.020
PCY plan-9 C38 0.020
PCY plan-9 O39 0.020
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