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
|
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
PFY PFY '(3Z)-5-[(2,6-DICHLOROBENZYL)SULFONYL' non-polymer 77 43 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PFY
#
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
PFY CL5 CL CL 0.000 0.000 0.000 0.000
PFY C2 C CR6 0.000 0.931 -1.415 -0.382
PFY C3 C CR16 0.000 2.296 -1.425 -0.162
PFY H3 H H 0.000 2.784 -0.550 0.250
PFY C4 C CR16 0.000 3.038 -2.552 -0.466
PFY H4 H H 0.000 4.107 -2.560 -0.290
PFY C5 C CR16 0.000 2.416 -3.666 -0.995
PFY H5 H H 0.000 2.997 -4.547 -1.237
PFY C6 C CR6 0.000 1.050 -3.658 -1.216
PFY CL6 CL CL 0.000 0.269 -5.058 -1.882
PFY C1 C CR6 0.000 0.307 -2.532 -0.907
PFY C14 C CH2 0.000 -1.180 -2.523 -1.147
PFY H141 H H 0.000 -1.416 -3.171 -1.993
PFY H142 H H 0.000 -1.506 -1.504 -1.369
PFY S11 S ST 0.000 -2.036 -3.124 0.335
PFY O12 O OS 0.000 -1.902 -2.193 1.401
PFY O13 O OS 0.000 -1.779 -4.507 0.534
PFY C7 C CR6 0.000 -3.746 -3.057 -0.087
PFY C8 C CR16 0.000 -4.357 -4.153 -0.673
PFY H8 H H 0.000 -3.778 -5.047 -0.870
PFY C9 C CR16 0.000 -5.696 -4.117 -1.009
PFY H9 H H 0.000 -6.162 -4.981 -1.466
PFY C10 C CR16 0.000 -4.472 -1.907 0.154
PFY H10 H H 0.000 -3.991 -1.043 0.597
PFY C17 C CR56 0.000 -5.823 -1.863 -0.173
PFY C18 C CR56 0.000 -6.446 -2.973 -0.761
PFY N19 N NR15 0.000 -7.783 -2.674 -0.995
PFY H19 H H 0.000 -8.463 -3.331 -1.428
PFY C20 C CR5 0.000 -8.085 -1.429 -0.590
PFY O32 O O 0.000 -9.177 -0.896 -0.670
PFY C21 C CR5 0.000 -6.866 -0.823 -0.035
PFY C C C1 0.000 -6.725 0.444 0.493
PFY H H H 0.000 -5.748 0.812 0.757
PFY C25 C CR5 0.000 -7.861 1.259 0.689
PFY C24 C CR5 0.000 -7.906 2.633 0.562
PFY C29 C CH3 0.000 -6.759 3.540 0.196
PFY H293 H H 0.000 -6.084 3.019 -0.432
PFY H292 H H 0.000 -7.130 4.391 -0.314
PFY H291 H H 0.000 -6.256 3.847 1.076
PFY N26 N NR15 0.000 -9.122 0.822 1.041
PFY H26 H H 0.000 -9.392 -0.169 1.205
PFY C22 C CR5 0.000 -9.946 1.879 1.138
PFY C28 C CH3 0.000 -11.406 1.822 1.505
PFY H283 H H 0.000 -11.577 0.998 2.147
PFY H282 H H 0.000 -11.681 2.718 2.000
PFY H281 H H 0.000 -11.987 1.712 0.627
PFY C23 C CR5 0.000 -9.232 3.026 0.845
PFY C30 C C 0.000 -9.756 4.404 0.836
PFY O31 O O 0.000 -10.220 4.872 -0.188
PFY N38 N N 0.000 -9.728 5.144 1.961
PFY C42 C CH2 0.000 -9.203 4.702 3.267
PFY H421 H H 0.000 -8.125 4.857 3.342
PFY H422 H H 0.000 -9.433 3.652 3.459
PFY C41 C CH2 0.000 -9.926 5.589 4.308
PFY H411 H H 0.000 -9.360 5.714 5.234
PFY H412 H H 0.000 -10.934 5.241 4.543
PFY C40 C CH2 0.000 -10.007 6.947 3.563
PFY H401 H H 0.000 -9.085 7.526 3.645
PFY H402 H H 0.000 -10.850 7.558 3.892
PFY C39 C CH1 0.000 -10.220 6.523 2.094
PFY H39 H H 0.000 -11.289 6.565 1.844
PFY C43 C CH2 0.000 -9.432 7.449 1.166
PFY H431 H H 0.000 -8.389 7.486 1.489
PFY H432 H H 0.000 -9.860 8.452 1.204
PFY N33 N NT 0.000 -9.501 6.937 -0.210
PFY C37 C CH2 0.000 -10.850 7.151 -0.791
PFY H371 H H 0.000 -11.259 8.134 -0.545
PFY H372 H H 0.000 -11.561 6.378 -0.492
PFY C36 C CH2 0.000 -10.599 7.062 -2.317
PFY H361 H H 0.000 -11.349 7.602 -2.898
PFY H362 H H 0.000 -10.536 6.032 -2.673
PFY C35 C CH2 0.000 -9.224 7.750 -2.481
PFY H351 H H 0.000 -9.331 8.798 -2.768
PFY H352 H H 0.000 -8.602 7.235 -3.216
PFY C34 C CH2 0.000 -8.561 7.662 -1.093
PFY H342 H H 0.000 -8.377 8.660 -0.690
PFY H341 H H 0.000 -7.618 7.114 -1.151
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
PFY CL5 n/a C2 START
PFY C2 CL5 C1 .
PFY C3 C2 C4 .
PFY H3 C3 . .
PFY C4 C3 C5 .
PFY H4 C4 . .
PFY C5 C4 C6 .
PFY H5 C5 . .
PFY C6 C5 CL6 .
PFY CL6 C6 . .
PFY C1 C2 C14 .
PFY C14 C1 S11 .
PFY H141 C14 . .
PFY H142 C14 . .
PFY S11 C14 C7 .
PFY O12 S11 . .
PFY O13 S11 . .
PFY C7 S11 C10 .
PFY C8 C7 C9 .
PFY H8 C8 . .
PFY C9 C8 H9 .
PFY H9 C9 . .
PFY C10 C7 C17 .
PFY H10 C10 . .
PFY C17 C10 C21 .
PFY C18 C17 N19 .
PFY N19 C18 C20 .
PFY H19 N19 . .
PFY C20 N19 O32 .
PFY O32 C20 . .
PFY C21 C17 C .
PFY C C21 C25 .
PFY H C . .
PFY C25 C N26 .
PFY C24 C25 C29 .
PFY C29 C24 H291 .
PFY H293 C29 . .
PFY H292 C29 . .
PFY H291 C29 . .
PFY N26 C25 C22 .
PFY H26 N26 . .
PFY C22 N26 C23 .
PFY C28 C22 H281 .
PFY H283 C28 . .
PFY H282 C28 . .
PFY H281 C28 . .
PFY C23 C22 C30 .
PFY C30 C23 N38 .
PFY O31 C30 . .
PFY N38 C30 C42 .
PFY C42 N38 C41 .
PFY H421 C42 . .
PFY H422 C42 . .
PFY C41 C42 C40 .
PFY H411 C41 . .
PFY H412 C41 . .
PFY C40 C41 C39 .
PFY H401 C40 . .
PFY H402 C40 . .
PFY C39 C40 C43 .
PFY H39 C39 . .
PFY C43 C39 N33 .
PFY H431 C43 . .
PFY H432 C43 . .
PFY N33 C43 C37 .
PFY C37 N33 C36 .
PFY H371 C37 . .
PFY H372 C37 . .
PFY C36 C37 C35 .
PFY H361 C36 . .
PFY H362 C36 . .
PFY C35 C36 C34 .
PFY H351 C35 . .
PFY H352 C35 . .
PFY C34 C35 H341 .
PFY H342 C34 . .
PFY H341 C34 . END
PFY N38 C39 . ADD
PFY N33 C34 . ADD
PFY C23 C24 . ADD
PFY C21 C20 . ADD
PFY C18 C9 . ADD
PFY C1 C6 . 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
PFY O31 C30 double 1.220 0.020
PFY N38 C30 single 1.330 0.020
PFY C30 C23 single 1.490 0.020
PFY N38 C39 single 1.455 0.020
PFY C42 N38 single 1.455 0.020
PFY C43 C39 single 1.524 0.020
PFY C39 C40 single 1.524 0.020
PFY N33 C43 single 1.469 0.020
PFY N33 C34 single 1.469 0.020
PFY C37 N33 single 1.469 0.020
PFY C34 C35 single 1.524 0.020
PFY C35 C36 single 1.524 0.020
PFY C36 C37 single 1.524 0.020
PFY C40 C41 single 1.524 0.020
PFY C41 C42 single 1.524 0.020
PFY C23 C24 single 1.490 0.020
PFY C23 C22 double 1.490 0.020
PFY C29 C24 single 1.506 0.020
PFY C24 C25 double 1.490 0.020
PFY C28 C22 single 1.506 0.020
PFY C22 N26 single 1.340 0.020
PFY N26 C25 single 1.340 0.020
PFY C25 C single 1.483 0.020
PFY C C21 double 1.483 0.020
PFY C21 C20 single 1.490 0.020
PFY C21 C17 single 1.490 0.020
PFY O32 C20 double 1.285 0.020
PFY C20 N19 single 1.340 0.020
PFY N19 C18 single 1.340 0.020
PFY C18 C9 double 1.390 0.020
PFY C18 C17 single 1.490 0.020
PFY C9 C8 single 1.390 0.020
PFY C8 C7 double 1.390 0.020
PFY C17 C10 double 1.390 0.020
PFY C10 C7 single 1.390 0.020
PFY C7 S11 single 1.595 0.020
PFY O12 S11 double 1.436 0.020
PFY O13 S11 double 1.436 0.020
PFY S11 C14 single 1.662 0.020
PFY C14 C1 single 1.511 0.020
PFY C1 C6 single 1.487 0.020
PFY C1 C2 double 1.487 0.020
PFY CL6 C6 single 1.795 0.020
PFY C6 C5 double 1.390 0.020
PFY C2 CL5 single 1.795 0.020
PFY C3 C2 single 1.390 0.020
PFY C4 C3 double 1.390 0.020
PFY C5 C4 single 1.390 0.020
PFY H39 C39 single 1.099 0.020
PFY H421 C42 single 1.092 0.020
PFY H422 C42 single 1.092 0.020
PFY H431 C43 single 1.092 0.020
PFY H432 C43 single 1.092 0.020
PFY H401 C40 single 1.092 0.020
PFY H402 C40 single 1.092 0.020
PFY H341 C34 single 1.092 0.020
PFY H342 C34 single 1.092 0.020
PFY H371 C37 single 1.092 0.020
PFY H372 C37 single 1.092 0.020
PFY H351 C35 single 1.092 0.020
PFY H352 C35 single 1.092 0.020
PFY H361 C36 single 1.092 0.020
PFY H362 C36 single 1.092 0.020
PFY H411 C41 single 1.092 0.020
PFY H412 C41 single 1.092 0.020
PFY H291 C29 single 1.059 0.020
PFY H292 C29 single 1.059 0.020
PFY H293 C29 single 1.059 0.020
PFY H281 C28 single 1.059 0.020
PFY H282 C28 single 1.059 0.020
PFY H283 C28 single 1.059 0.020
PFY H26 N26 single 1.040 0.020
PFY H C single 1.077 0.020
PFY H19 N19 single 1.040 0.020
PFY H9 C9 single 1.083 0.020
PFY H8 C8 single 1.083 0.020
PFY H10 C10 single 1.083 0.020
PFY H141 C14 single 1.092 0.020
PFY H142 C14 single 1.092 0.020
PFY H5 C5 single 1.083 0.020
PFY H3 C3 single 1.083 0.020
PFY H4 C4 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
PFY CL5 C2 C3 120.000 3.000
PFY CL5 C2 C1 120.000 3.000
PFY C3 C2 C1 120.000 3.000
PFY C2 C3 H3 120.000 3.000
PFY C2 C3 C4 120.000 3.000
PFY H3 C3 C4 120.000 3.000
PFY C3 C4 H4 120.000 3.000
PFY C3 C4 C5 120.000 3.000
PFY H4 C4 C5 120.000 3.000
PFY C4 C5 H5 120.000 3.000
PFY C4 C5 C6 120.000 3.000
PFY H5 C5 C6 120.000 3.000
PFY C5 C6 CL6 120.000 3.000
PFY C5 C6 C1 120.000 3.000
PFY CL6 C6 C1 120.000 3.000
PFY C2 C1 C14 120.000 3.000
PFY C2 C1 C6 120.000 3.000
PFY C14 C1 C6 120.000 3.000
PFY C1 C14 H141 109.470 3.000
PFY C1 C14 H142 109.470 3.000
PFY C1 C14 S11 109.500 3.000
PFY H141 C14 H142 107.900 3.000
PFY H141 C14 S11 109.500 3.000
PFY H142 C14 S11 109.500 3.000
PFY C14 S11 O12 109.500 3.000
PFY C14 S11 O13 109.500 3.000
PFY C14 S11 C7 109.500 3.000
PFY O12 S11 O13 109.500 3.000
PFY O12 S11 C7 109.500 3.000
PFY O13 S11 C7 109.500 3.000
PFY S11 C7 C8 120.000 3.000
PFY S11 C7 C10 120.000 3.000
PFY C8 C7 C10 120.000 3.000
PFY C7 C8 H8 120.000 3.000
PFY C7 C8 C9 120.000 3.000
PFY H8 C8 C9 120.000 3.000
PFY C8 C9 H9 120.000 3.000
PFY C8 C9 C18 120.000 3.000
PFY H9 C9 C18 120.000 3.000
PFY C7 C10 H10 120.000 3.000
PFY C7 C10 C17 120.000 3.000
PFY H10 C10 C17 120.000 3.000
PFY C10 C17 C18 120.000 3.000
PFY C10 C17 C21 126.000 3.000
PFY C18 C17 C21 108.000 3.000
PFY C17 C18 N19 108.000 3.000
PFY C17 C18 C9 120.000 3.000
PFY N19 C18 C9 132.000 3.000
PFY C18 N19 H19 126.000 3.000
PFY C18 N19 C20 108.000 3.000
PFY H19 N19 C20 126.000 3.000
PFY N19 C20 O32 108.000 3.000
PFY N19 C20 C21 108.000 3.000
PFY O32 C20 C21 108.000 3.000
PFY C17 C21 C 108.000 3.000
PFY C17 C21 C20 108.000 3.000
PFY C C21 C20 117.000 3.000
PFY C21 C H 120.000 3.000
PFY C21 C C25 120.000 3.000
PFY H C C25 120.000 3.000
PFY C C25 C24 117.000 3.000
PFY C C25 N26 108.000 3.000
PFY C24 C25 N26 108.000 3.000
PFY C25 C24 C29 126.000 3.000
PFY C25 C24 C23 108.000 3.000
PFY C29 C24 C23 126.000 3.000
PFY C24 C29 H293 109.470 3.000
PFY C24 C29 H292 109.470 3.000
PFY C24 C29 H291 109.470 3.000
PFY H293 C29 H292 109.470 3.000
PFY H293 C29 H291 109.470 3.000
PFY H292 C29 H291 109.470 3.000
PFY C25 N26 H26 126.000 3.000
PFY C25 N26 C22 108.000 3.000
PFY H26 N26 C22 126.000 3.000
PFY N26 C22 C28 126.000 3.000
PFY N26 C22 C23 108.000 3.000
PFY C28 C22 C23 126.000 3.000
PFY C22 C28 H283 109.470 3.000
PFY C22 C28 H282 109.470 3.000
PFY C22 C28 H281 109.470 3.000
PFY H283 C28 H282 109.470 3.000
PFY H283 C28 H281 109.470 3.000
PFY H282 C28 H281 109.470 3.000
PFY C22 C23 C30 117.000 3.000
PFY C22 C23 C24 108.000 3.000
PFY C30 C23 C24 117.000 3.000
PFY C23 C30 O31 120.500 3.000
PFY C23 C30 N38 120.000 3.000
PFY O31 C30 N38 123.000 3.000
PFY C30 N38 C42 127.000 3.000
PFY C30 N38 C39 121.000 3.000
PFY C42 N38 C39 112.000 3.000
PFY N38 C42 H421 109.470 3.000
PFY N38 C42 H422 109.470 3.000
PFY N38 C42 C41 105.000 3.000
PFY H421 C42 H422 107.900 3.000
PFY H421 C42 C41 109.470 3.000
PFY H422 C42 C41 109.470 3.000
PFY C42 C41 H411 109.470 3.000
PFY C42 C41 H412 109.470 3.000
PFY C42 C41 C40 111.000 3.000
PFY H411 C41 H412 107.900 3.000
PFY H411 C41 C40 109.470 3.000
PFY H412 C41 C40 109.470 3.000
PFY C41 C40 H401 109.470 3.000
PFY C41 C40 H402 109.470 3.000
PFY C41 C40 C39 111.000 3.000
PFY H401 C40 H402 107.900 3.000
PFY H401 C40 C39 109.470 3.000
PFY H402 C40 C39 109.470 3.000
PFY C40 C39 H39 108.340 3.000
PFY C40 C39 C43 109.470 3.000
PFY C40 C39 N38 105.000 3.000
PFY H39 C39 C43 108.340 3.000
PFY H39 C39 N38 109.470 3.000
PFY C43 C39 N38 105.000 3.000
PFY C39 C43 H431 109.470 3.000
PFY C39 C43 H432 109.470 3.000
PFY C39 C43 N33 109.500 3.000
PFY H431 C43 H432 107.900 3.000
PFY H431 C43 N33 109.470 3.000
PFY H432 C43 N33 109.470 3.000
PFY C43 N33 C37 109.470 3.000
PFY C43 N33 C34 109.470 3.000
PFY C37 N33 C34 109.470 3.000
PFY N33 C37 H371 109.470 3.000
PFY N33 C37 H372 109.470 3.000
PFY N33 C37 C36 109.470 3.000
PFY H371 C37 H372 107.900 3.000
PFY H371 C37 C36 109.470 3.000
PFY H372 C37 C36 109.470 3.000
PFY C37 C36 H361 109.470 3.000
PFY C37 C36 H362 109.470 3.000
PFY C37 C36 C35 111.000 3.000
PFY H361 C36 H362 107.900 3.000
PFY H361 C36 C35 109.470 3.000
PFY H362 C36 C35 109.470 3.000
PFY C36 C35 H351 109.470 3.000
PFY C36 C35 H352 109.470 3.000
PFY C36 C35 C34 111.000 3.000
PFY H351 C35 H352 107.900 3.000
PFY H351 C35 C34 109.470 3.000
PFY H352 C35 C34 109.470 3.000
PFY C35 C34 H342 109.470 3.000
PFY C35 C34 H341 109.470 3.000
PFY C35 C34 N33 109.470 3.000
PFY H342 C34 H341 107.900 3.000
PFY H342 C34 N33 109.470 3.000
PFY H341 C34 N33 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
PFY CONST_1 CL5 C2 C3 C4 180.000 0.000 0
PFY CONST_2 C2 C3 C4 C5 0.000 0.000 0
PFY CONST_3 C3 C4 C5 C6 0.000 0.000 0
PFY CONST_4 C4 C5 C6 CL6 180.000 0.000 0
PFY CONST_5 CL5 C2 C1 C14 0.000 0.000 0
PFY CONST_6 C2 C1 C6 C5 0.000 0.000 0
PFY var_1 C2 C1 C14 S11 -90.283 20.000 2
PFY var_2 C1 C14 S11 C7 179.969 20.000 1
PFY var_3 C14 S11 C7 C10 -89.356 20.000 1
PFY CONST_7 S11 C7 C8 C9 180.000 0.000 0
PFY CONST_8 C7 C8 C9 C18 0.000 0.000 0
PFY CONST_9 S11 C7 C10 C17 180.000 0.000 0
PFY CONST_10 C7 C10 C17 C21 180.000 0.000 0
PFY CONST_11 C10 C17 C18 N19 180.000 0.000 0
PFY CONST_12 C17 C18 C9 C8 0.000 0.000 0
PFY CONST_13 C17 C18 N19 C20 0.000 0.000 0
PFY CONST_14 C18 N19 C20 O32 180.000 0.000 0
PFY CONST_15 C10 C17 C21 C 0.000 0.000 0
PFY CONST_16 C17 C21 C20 N19 0.000 0.000 0
PFY CONST_17 C17 C21 C C25 -172.796 0.000 0
PFY var_4 C21 C C25 N26 34.007 20.000 1
PFY CONST_18 C C25 C24 C29 0.000 0.000 0
PFY var_5 C25 C24 C29 H291 -89.891 20.000 1
PFY CONST_19 C C25 N26 C22 180.000 0.000 0
PFY CONST_20 C25 N26 C22 C23 0.000 0.000 0
PFY var_6 N26 C22 C28 H281 -89.988 20.000 1
PFY CONST_21 N26 C22 C23 C30 180.000 0.000 0
PFY CONST_22 C22 C23 C24 C25 0.000 0.000 0
PFY var_7 C22 C23 C30 N38 89.422 20.000 1
PFY CONST_23 C23 C30 N38 C42 0.000 0.000 0
PFY var_8 C30 N38 C39 C40 180.000 20.000 3
PFY var_9 C30 N38 C42 C41 -150.000 20.000 1
PFY var_10 N38 C42 C41 C40 -30.000 20.000 3
PFY var_11 C42 C41 C40 C39 30.000 20.000 3
PFY var_12 C41 C40 C39 C43 -150.000 20.000 3
PFY var_13 C40 C39 C43 N33 172.832 20.000 3
PFY var_14 C39 C43 N33 C37 72.616 20.000 1
PFY var_15 C43 N33 C34 C35 -150.000 20.000 1
PFY var_16 C43 N33 C37 C36 150.000 20.000 1
PFY var_17 N33 C37 C36 C35 -30.000 20.000 3
PFY var_18 C37 C36 C35 C34 30.000 20.000 3
PFY var_19 C36 C35 C34 N33 0.000 20.000 3
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
PFY chir_01 C39 N38 C43 C40 positiv
PFY chir_02 N33 C43 C34 C37 positiv
PFY chir_03 S11 C7 O12 O13 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
PFY plan-1 C30 0.020
PFY plan-1 O31 0.020
PFY plan-1 N38 0.020
PFY plan-1 C23 0.020
PFY plan-2 N38 0.020
PFY plan-2 C30 0.020
PFY plan-2 C39 0.020
PFY plan-2 C42 0.020
PFY plan-3 C23 0.020
PFY plan-3 C30 0.020
PFY plan-3 C24 0.020
PFY plan-3 C22 0.020
PFY plan-3 N26 0.020
PFY plan-3 C25 0.020
PFY plan-3 C29 0.020
PFY plan-3 C28 0.020
PFY plan-3 H26 0.020
PFY plan-3 C 0.020
PFY plan-3 H 0.020
PFY plan-4 C 0.020
PFY plan-4 C25 0.020
PFY plan-4 C21 0.020
PFY plan-4 H 0.020
PFY plan-4 C20 0.020
PFY plan-4 C17 0.020
PFY plan-4 N19 0.020
PFY plan-4 O32 0.020
PFY plan-4 C18 0.020
PFY plan-4 H19 0.020
PFY plan-4 C9 0.020
PFY plan-4 C8 0.020
PFY plan-4 C10 0.020
PFY plan-4 C7 0.020
PFY plan-4 H9 0.020
PFY plan-4 H8 0.020
PFY plan-4 H10 0.020
PFY plan-4 S11 0.020
PFY plan-5 C1 0.020
PFY plan-5 C14 0.020
PFY plan-5 C6 0.020
PFY plan-5 C2 0.020
PFY plan-5 C3 0.020
PFY plan-5 C4 0.020
PFY plan-5 C5 0.020
PFY plan-5 CL6 0.020
PFY plan-5 CL5 0.020
PFY plan-5 H3 0.020
PFY plan-5 H4 0.020
PFY plan-5 H5 0.020
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