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
|
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
CCH CCH '[7-ETHENYL-12-FORMYL-3,8,13,17-TERTR' non-polymer 71 43 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CCH
#
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
CCH O2D O OC -0.500 0.000 0.000 0.000
CCH CGD C C 0.000 0.928 -0.277 -0.791
CCH O1D O OC -0.500 0.990 -1.203 -1.630
CCH CBD C CH2 0.000 2.131 0.623 -0.758
CCH HBD1 H H 0.000 2.132 1.192 -1.690
CCH HBD2 H H 0.000 3.012 -0.021 -0.724
CCH CAD C CH2 0.000 2.155 1.586 0.429
CCH HAD1 H H 0.000 2.137 1.006 1.354
CCH HAD2 H H 0.000 1.269 2.224 0.384
CCH C3D C CR5 0.000 3.412 2.453 0.394
CCH C4D C CR5 0.000 4.676 2.012 0.959
CCH CHA C C1 0.000 4.981 0.790 1.494
CCH HHA H H 0.000 4.259 -0.002 1.391
CCH C2D C CR5 0.000 3.547 3.740 0.070
CCH CMD C CH3 0.000 2.471 4.745 -0.391
CCH HMD3 H H 0.000 2.287 5.455 0.377
CCH HMD2 H H 0.000 2.802 5.255 -1.261
CCH HMD1 H H 0.000 1.568 4.233 -0.612
CCH C1D C CR5 0.000 4.887 4.139 0.442
CCH ND N NT 0.000 5.585 3.044 0.888
CCH CHD C C1 0.000 5.415 5.347 0.092
CCH HHD H H 0.000 4.884 6.014 -0.565
CCH C4C C CR5 0.000 6.645 5.688 0.603
CCH NC N NT 0.000 7.437 4.986 1.482
CCH FE FE FE 0.000 7.349 3.164 1.968
CCH C3C C CR5 0.000 7.269 6.948 0.302
CCH CAC C C1 0.000 6.701 7.904 -0.745
CCH HAC H H 0.000 6.220 7.495 -1.617
CCH CBC C C2 0.000 6.782 9.216 -0.613
CCH HBC2 H H 0.000 6.370 9.860 -1.372
CCH HBC1 H H 0.000 7.260 9.642 0.253
CCH C2C C CR5 0.000 8.367 7.054 1.040
CCH CMC C CH3 0.000 9.420 8.185 0.949
CCH HMC3 H H 0.000 9.740 8.463 1.923
CCH HMC2 H H 0.000 10.261 7.854 0.391
CCH HMC1 H H 0.000 9.000 9.034 0.469
CCH C1C C CR5 0.000 8.588 5.755 1.631
CCH CHC C C1 0.000 9.696 5.413 2.376
CCH HHC H H 0.000 10.514 6.112 2.419
CCH C4B C CR5 0.000 9.817 4.230 3.070
CCH NB N NR5 0.000 9.120 3.055 2.863
CCH C3B C CR5 0.000 11.090 3.901 3.629
CCH CAB C C1 0.000 12.151 4.985 3.798
CCH HAB H H 0.000 12.243 5.784 3.081
CCH OBB O O 0.000 12.889 4.925 4.762
CCH C2B C CR5 0.000 11.078 2.613 3.971
CCH CMB C CH3 0.000 12.208 1.791 4.620
CCH HMB3 H H 0.000 11.838 1.279 5.473
CCH HMB2 H H 0.000 12.583 1.081 3.925
CCH HMB1 H H 0.000 12.998 2.435 4.918
CCH C1B C CR5 0.000 9.844 2.062 3.448
CCH CHB C C1 0.000 9.496 0.735 3.444
CCH HHB H H 0.000 10.174 -0.045 3.749
CCH C4A C CR5 0.000 8.204 0.476 3.015
CCH NA N NR5 0.000 7.282 1.306 2.390
CCH C3A C CR5 0.000 7.696 -0.864 3.037
CCH CMA C CH3 0.000 8.399 -2.008 3.792
CCH HMA3 H H 0.000 9.379 -2.145 3.407
CCH HMA2 H H 0.000 8.461 -1.773 4.825
CCH HMA1 H H 0.000 7.850 -2.909 3.673
CCH C2A C CR5 0.000 6.507 -0.865 2.414
CCH C1A C CR5 0.000 6.157 0.511 2.158
CCH CAA C CH2 0.000 5.449 -1.982 2.318
CCH HAA1 H H 0.000 4.489 -1.495 2.134
CCH HAA2 H H 0.000 5.423 -2.480 3.289
CCH CBA C CH2 0.000 5.720 -3.022 1.211
CCH HBA1 H H 0.000 6.688 -3.471 1.447
CCH HBA2 H H 0.000 5.799 -2.461 0.278
CCH CGA C C 0.000 4.680 -4.112 1.061
CCH O1A O OC -0.500 4.788 -5.126 1.785
CCH O2A O OC -0.500 3.793 -3.902 0.204
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
CCH O2D n/a CGD START
CCH CGD O2D CBD .
CCH O1D CGD . .
CCH CBD CGD CAD .
CCH HBD1 CBD . .
CCH HBD2 CBD . .
CCH CAD CBD C3D .
CCH HAD1 CAD . .
CCH HAD2 CAD . .
CCH C3D CAD C2D .
CCH C4D C3D CHA .
CCH CHA C4D HHA .
CCH HHA CHA . .
CCH C2D C3D C1D .
CCH CMD C2D HMD1 .
CCH HMD3 CMD . .
CCH HMD2 CMD . .
CCH HMD1 CMD . .
CCH C1D C2D CHD .
CCH ND C1D . .
CCH CHD C1D C4C .
CCH HHD CHD . .
CCH C4C CHD C3C .
CCH NC C4C FE .
CCH FE NC . .
CCH C3C C4C C2C .
CCH CAC C3C CBC .
CCH HAC CAC . .
CCH CBC CAC HBC1 .
CCH HBC2 CBC . .
CCH HBC1 CBC . .
CCH C2C C3C C1C .
CCH CMC C2C HMC1 .
CCH HMC3 CMC . .
CCH HMC2 CMC . .
CCH HMC1 CMC . .
CCH C1C C2C CHC .
CCH CHC C1C C4B .
CCH HHC CHC . .
CCH C4B CHC C3B .
CCH NB C4B . .
CCH C3B C4B C2B .
CCH CAB C3B OBB .
CCH HAB CAB . .
CCH OBB CAB . .
CCH C2B C3B C1B .
CCH CMB C2B HMB1 .
CCH HMB3 CMB . .
CCH HMB2 CMB . .
CCH HMB1 CMB . .
CCH C1B C2B CHB .
CCH CHB C1B C4A .
CCH HHB CHB . .
CCH C4A CHB C3A .
CCH NA C4A . .
CCH C3A C4A C2A .
CCH CMA C3A HMA1 .
CCH HMA3 CMA . .
CCH HMA2 CMA . .
CCH HMA1 CMA . .
CCH C2A C3A CAA .
CCH C1A C2A . .
CCH CAA C2A CBA .
CCH HAA1 CAA . .
CCH HAA2 CAA . .
CCH CBA CAA CGA .
CCH HBA1 CBA . .
CCH HBA2 CBA . .
CCH CGA CBA O2A .
CCH O1A CGA . .
CCH O2A CGA . END
CCH FE NA . ADD
CCH FE NB . ADD
CCH FE ND . ADD
CCH NA C1A . ADD
CCH NB C1B . ADD
CCH NC C1C . ADD
CCH ND C4D . ADD
CCH C1A CHA . 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
CCH FE NA single 2.090 0.020
CCH FE NB single 2.090 0.020
CCH FE NC single 1.945 0.020
CCH FE ND single 1.945 0.020
CCH NA C1A single 1.337 0.020
CCH NA C4A single 1.337 0.020
CCH NB C1B double 1.337 0.020
CCH NB C4B single 1.337 0.020
CCH NC C1C single 1.455 0.020
CCH NC C4C single 1.455 0.020
CCH ND C4D double 1.455 0.020
CCH ND C1D single 1.455 0.020
CCH C1A CHA double 1.483 0.020
CCH C1A C2A single 1.490 0.020
CCH CHA C4D single 1.483 0.020
CCH HHA CHA single 1.077 0.020
CCH C4D C3D single 1.490 0.020
CCH CHB C1B single 1.483 0.020
CCH C1B C2B single 1.490 0.020
CCH C4A CHB double 1.483 0.020
CCH HHB CHB single 1.077 0.020
CCH C3A C4A single 1.490 0.020
CCH CHC C1C single 1.483 0.020
CCH C1C C2C double 1.490 0.020
CCH C4B CHC double 1.483 0.020
CCH HHC CHC single 1.077 0.020
CCH C3B C4B single 1.490 0.020
CCH CHD C1D double 1.483 0.020
CCH C1D C2D single 1.490 0.020
CCH C4C CHD single 1.483 0.020
CCH HHD CHD single 1.077 0.020
CCH C3C C4C double 1.490 0.020
CCH CAA C2A single 1.510 0.020
CCH C2A C3A double 1.490 0.020
CCH CBA CAA single 1.524 0.020
CCH HAA1 CAA single 1.092 0.020
CCH HAA2 CAA single 1.092 0.020
CCH CMA C3A single 1.506 0.020
CCH HMA1 CMA single 1.059 0.020
CCH HMA2 CMA single 1.059 0.020
CCH HMA3 CMA single 1.059 0.020
CCH CGA CBA single 1.510 0.020
CCH HBA1 CBA single 1.092 0.020
CCH HBA2 CBA single 1.092 0.020
CCH O1A CGA deloc 1.250 0.020
CCH O2A CGA deloc 1.250 0.020
CCH CMB C2B single 1.506 0.020
CCH C2B C3B double 1.490 0.020
CCH HMB1 CMB single 1.059 0.020
CCH HMB2 CMB single 1.059 0.020
CCH HMB3 CMB single 1.059 0.020
CCH CAB C3B single 1.483 0.020
CCH OBB CAB double 1.220 0.020
CCH HAB CAB single 1.077 0.020
CCH CMC C2C single 1.506 0.020
CCH C2C C3C single 1.490 0.020
CCH HMC1 CMC single 1.059 0.020
CCH HMC2 CMC single 1.059 0.020
CCH HMC3 CMC single 1.059 0.020
CCH CAC C3C single 1.483 0.020
CCH CBC CAC double 1.320 0.020
CCH HAC CAC single 1.077 0.020
CCH HBC1 CBC single 1.077 0.020
CCH HBC2 CBC single 1.077 0.020
CCH CMD C2D single 1.506 0.020
CCH C2D C3D double 1.490 0.020
CCH HMD1 CMD single 1.059 0.020
CCH HMD2 CMD single 1.059 0.020
CCH HMD3 CMD single 1.059 0.020
CCH C3D CAD single 1.510 0.020
CCH CAD CBD single 1.524 0.020
CCH HAD1 CAD single 1.092 0.020
CCH HAD2 CAD single 1.092 0.020
CCH CBD CGD single 1.510 0.020
CCH HBD1 CBD single 1.092 0.020
CCH HBD2 CBD single 1.092 0.020
CCH O1D CGD deloc 1.250 0.020
CCH CGD O2D deloc 1.250 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
CCH O2D CGD O1D 123.000 3.000
CCH O2D CGD CBD 118.500 3.000
CCH O1D CGD CBD 118.500 3.000
CCH CGD CBD HBD1 109.470 3.000
CCH CGD CBD HBD2 109.470 3.000
CCH CGD CBD CAD 109.470 3.000
CCH HBD1 CBD HBD2 107.900 3.000
CCH HBD1 CBD CAD 109.470 3.000
CCH HBD2 CBD CAD 109.470 3.000
CCH CBD CAD HAD1 109.470 3.000
CCH CBD CAD HAD2 109.470 3.000
CCH CBD CAD C3D 109.470 3.000
CCH HAD1 CAD HAD2 107.900 3.000
CCH HAD1 CAD C3D 109.470 3.000
CCH HAD2 CAD C3D 109.470 3.000
CCH CAD C3D C4D 126.000 3.000
CCH CAD C3D C2D 126.000 3.000
CCH C4D C3D C2D 108.000 3.000
CCH C3D C4D CHA 117.000 3.000
CCH C3D C4D ND 108.000 3.000
CCH CHA C4D ND 108.000 3.000
CCH C4D CHA HHA 120.000 3.000
CCH C4D CHA C1A 120.000 3.000
CCH HHA CHA C1A 120.000 3.000
CCH C3D C2D CMD 126.000 3.000
CCH C3D C2D C1D 108.000 3.000
CCH CMD C2D C1D 126.000 3.000
CCH C2D CMD HMD3 109.470 3.000
CCH C2D CMD HMD2 109.470 3.000
CCH C2D CMD HMD1 109.470 3.000
CCH HMD3 CMD HMD2 109.470 3.000
CCH HMD3 CMD HMD1 109.470 3.000
CCH HMD2 CMD HMD1 109.470 3.000
CCH C2D C1D ND 108.000 3.000
CCH C2D C1D CHD 117.000 3.000
CCH ND C1D CHD 108.000 3.000
CCH C1D ND FE 109.500 3.000
CCH C1D ND C4D 109.500 3.000
CCH FE ND C4D 109.500 3.000
CCH C1D CHD HHD 120.000 3.000
CCH C1D CHD C4C 120.000 3.000
CCH HHD CHD C4C 120.000 3.000
CCH CHD C4C NC 108.000 3.000
CCH CHD C4C C3C 117.000 3.000
CCH NC C4C C3C 108.000 3.000
CCH C4C NC FE 109.500 3.000
CCH C4C NC C1C 109.500 3.000
CCH FE NC C1C 109.500 3.000
CCH NC FE NA 180.000 3.000
CCH NC FE NB 90.000 3.000
CCH NC FE ND 90.000 3.000
CCH NA FE NB 90.000 3.000
CCH NA FE ND 90.000 3.000
CCH NB FE ND 180.000 3.000
CCH C4C C3C CAC 117.000 3.000
CCH C4C C3C C2C 108.000 3.000
CCH CAC C3C C2C 117.000 3.000
CCH C3C CAC HAC 120.000 3.000
CCH C3C CAC CBC 120.000 3.000
CCH HAC CAC CBC 120.000 3.000
CCH CAC CBC HBC2 120.000 3.000
CCH CAC CBC HBC1 120.000 3.000
CCH HBC2 CBC HBC1 120.000 3.000
CCH C3C C2C CMC 126.000 3.000
CCH C3C C2C C1C 108.000 3.000
CCH CMC C2C C1C 126.000 3.000
CCH C2C CMC HMC3 109.470 3.000
CCH C2C CMC HMC2 109.470 3.000
CCH C2C CMC HMC1 109.470 3.000
CCH HMC3 CMC HMC2 109.470 3.000
CCH HMC3 CMC HMC1 109.470 3.000
CCH HMC2 CMC HMC1 109.470 3.000
CCH C2C C1C CHC 117.000 3.000
CCH C2C C1C NC 108.000 3.000
CCH CHC C1C NC 108.000 3.000
CCH C1C CHC HHC 120.000 3.000
CCH C1C CHC C4B 120.000 3.000
CCH HHC CHC C4B 120.000 3.000
CCH CHC C4B NB 108.000 3.000
CCH CHC C4B C3B 117.000 3.000
CCH NB C4B C3B 108.000 3.000
CCH C4B NB FE 126.000 3.000
CCH C4B NB C1B 108.000 3.000
CCH FE NB C1B 126.000 3.000
CCH C4B C3B CAB 117.000 3.000
CCH C4B C3B C2B 108.000 3.000
CCH CAB C3B C2B 117.000 3.000
CCH C3B CAB HAB 120.000 3.000
CCH C3B CAB OBB 120.000 3.000
CCH HAB CAB OBB 123.000 3.000
CCH C3B C2B CMB 126.000 3.000
CCH C3B C2B C1B 108.000 3.000
CCH CMB C2B C1B 126.000 3.000
CCH C2B CMB HMB3 109.470 3.000
CCH C2B CMB HMB2 109.470 3.000
CCH C2B CMB HMB1 109.470 3.000
CCH HMB3 CMB HMB2 109.470 3.000
CCH HMB3 CMB HMB1 109.470 3.000
CCH HMB2 CMB HMB1 109.470 3.000
CCH C2B C1B CHB 117.000 3.000
CCH C2B C1B NB 108.000 3.000
CCH CHB C1B NB 108.000 3.000
CCH C1B CHB HHB 120.000 3.000
CCH C1B CHB C4A 120.000 3.000
CCH HHB CHB C4A 120.000 3.000
CCH CHB C4A NA 108.000 3.000
CCH CHB C4A C3A 117.000 3.000
CCH NA C4A C3A 108.000 3.000
CCH C4A NA FE 126.000 3.000
CCH C4A NA C1A 108.000 3.000
CCH FE NA C1A 126.000 3.000
CCH C4A C3A CMA 126.000 3.000
CCH C4A C3A C2A 108.000 3.000
CCH CMA C3A C2A 126.000 3.000
CCH C3A CMA HMA3 109.470 3.000
CCH C3A CMA HMA2 109.470 3.000
CCH C3A CMA HMA1 109.470 3.000
CCH HMA3 CMA HMA2 109.470 3.000
CCH HMA3 CMA HMA1 109.470 3.000
CCH HMA2 CMA HMA1 109.470 3.000
CCH C3A C2A C1A 108.000 3.000
CCH C3A C2A CAA 126.000 3.000
CCH C1A C2A CAA 126.000 3.000
CCH C2A C1A NA 108.000 3.000
CCH C2A C1A CHA 117.000 3.000
CCH NA C1A CHA 108.000 3.000
CCH C2A CAA HAA1 109.470 3.000
CCH C2A CAA HAA2 109.470 3.000
CCH C2A CAA CBA 109.470 3.000
CCH HAA1 CAA HAA2 107.900 3.000
CCH HAA1 CAA CBA 109.470 3.000
CCH HAA2 CAA CBA 109.470 3.000
CCH CAA CBA HBA1 109.470 3.000
CCH CAA CBA HBA2 109.470 3.000
CCH CAA CBA CGA 109.470 3.000
CCH HBA1 CBA HBA2 107.900 3.000
CCH HBA1 CBA CGA 109.470 3.000
CCH HBA2 CBA CGA 109.470 3.000
CCH CBA CGA O1A 118.500 3.000
CCH CBA CGA O2A 118.500 3.000
CCH O1A CGA O2A 123.000 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
CCH var_1 O2D CGD CBD CAD 11.239 20.000 3
CCH var_2 CGD CBD CAD C3D 179.529 20.000 3
CCH var_3 CBD CAD C3D C2D 105.772 20.000 2
CCH CONST_1 CAD C3D C4D CHA 0.000 0.000 0
CCH var_4 C3D C4D CHA C1A 180.000 20.000 1
CCH CONST_2 CAD C3D C2D C1D 180.000 0.000 0
CCH var_5 C3D C2D CMD HMD1 -11.047 20.000 1
CCH CONST_3 C3D C2D C1D CHD 180.000 0.000 0
CCH CONST_4 C2D C1D ND FE -150.000 0.000 0
CCH CONST_5 C1D ND C4D C3D 0.000 0.000 0
CCH var_6 C2D C1D CHD C4C 180.000 20.000 1
CCH var_7 C1D CHD C4C C3C 180.000 20.000 1
CCH var_8 CHD C4C NC FE 30.000 20.000 1
CCH CONST_6 C4C NC C1C C2C 0.000 0.000 0
CCH var_9 C1C NC FE NB 0.000 20.000 1
CCH var_10 C4A NA FE NB 0.000 20.000 1
CCH var_11 C4B NB FE NC 0.000 20.000 1
CCH var_12 C1D ND FE NC 0.000 20.000 1
CCH CONST_7 CHD C4C C3C C2C 180.000 0.000 0
CCH var_13 C4C C3C CAC CBC 145.834 20.000 1
CCH CONST_8 C3C CAC CBC HBC1 -0.030 0.000 0
CCH CONST_9 C4C C3C C2C C1C 0.000 0.000 0
CCH var_14 C3C C2C CMC HMC1 19.639 20.000 1
CCH CONST_10 C3C C2C C1C CHC 180.000 0.000 0
CCH var_15 C2C C1C CHC C4B 180.000 20.000 1
CCH var_16 C1C CHC C4B C3B 180.000 20.000 1
CCH CONST_11 CHC C4B NB FE -30.000 0.000 0
CCH CONST_12 C4B NB C1B C2B 0.000 0.000 0
CCH CONST_13 CHC C4B C3B C2B 180.000 0.000 0
CCH var_17 C4B C3B CAB OBB 145.171 20.000 1
CCH CONST_14 C4B C3B C2B C1B 0.000 0.000 0
CCH var_18 C3B C2B CMB HMB1 8.997 20.000 1
CCH CONST_15 C3B C2B C1B CHB 180.000 0.000 0
CCH var_19 C2B C1B CHB C4A 180.000 20.000 1
CCH var_20 C1B CHB C4A C3A 180.000 20.000 1
CCH CONST_16 CHB C4A NA FE 0.000 0.000 0
CCH CONST_17 C4A NA C1A C2A 0.000 0.000 0
CCH CONST_18 CHB C4A C3A C2A 180.000 0.000 0
CCH var_21 C4A C3A CMA HMA1 179.969 20.000 1
CCH CONST_19 C4A C3A C2A CAA 180.000 0.000 0
CCH CONST_20 C3A C2A C1A NA 0.000 0.000 0
CCH var_22 C2A C1A CHA C4D 180.000 20.000 1
CCH var_23 C3A C2A CAA CBA -82.988 20.000 2
CCH var_24 C2A CAA CBA CGA -178.277 20.000 3
CCH var_25 CAA CBA CGA O2A 94.548 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
CCH chir_01 NC FE C1C C4C negativ
CCH chir_02 ND FE C4D C1D negativ
CCH chir_03 FE NC NA NB cross2
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
CCH plan-1 NA 0.020
CCH plan-1 FE 0.020
CCH plan-1 C1A 0.020
CCH plan-1 C4A 0.020
CCH plan-1 C2A 0.020
CCH plan-1 C3A 0.020
CCH plan-1 CHA 0.020
CCH plan-1 CHB 0.020
CCH plan-1 CAA 0.020
CCH plan-1 CMA 0.020
CCH plan-1 HHA 0.020
CCH plan-1 HHB 0.020
CCH plan-2 NB 0.020
CCH plan-2 FE 0.020
CCH plan-2 C1B 0.020
CCH plan-2 C4B 0.020
CCH plan-2 C2B 0.020
CCH plan-2 C3B 0.020
CCH plan-2 CHB 0.020
CCH plan-2 CHC 0.020
CCH plan-2 CMB 0.020
CCH plan-2 CAB 0.020
CCH plan-2 HHB 0.020
CCH plan-2 HHC 0.020
CCH plan-2 HAB 0.020
CCH plan-3 CHA 0.020
CCH plan-3 C1A 0.020
CCH plan-3 C4D 0.020
CCH plan-3 HHA 0.020
CCH plan-4 C4D 0.020
CCH plan-4 ND 0.020
CCH plan-4 CHA 0.020
CCH plan-4 C3D 0.020
CCH plan-4 C1D 0.020
CCH plan-4 C2D 0.020
CCH plan-4 CHD 0.020
CCH plan-4 CMD 0.020
CCH plan-4 CAD 0.020
CCH plan-4 HHA 0.020
CCH plan-4 HHD 0.020
CCH plan-5 CHB 0.020
CCH plan-5 C1B 0.020
CCH plan-5 C4A 0.020
CCH plan-5 HHB 0.020
CCH plan-6 C1C 0.020
CCH plan-6 NC 0.020
CCH plan-6 CHC 0.020
CCH plan-6 C2C 0.020
CCH plan-6 C4C 0.020
CCH plan-6 C3C 0.020
CCH plan-6 CHD 0.020
CCH plan-6 CMC 0.020
CCH plan-6 CAC 0.020
CCH plan-6 HHC 0.020
CCH plan-6 HHD 0.020
CCH plan-6 HAC 0.020
CCH plan-7 CHC 0.020
CCH plan-7 C1C 0.020
CCH plan-7 C4B 0.020
CCH plan-7 HHC 0.020
CCH plan-8 CHD 0.020
CCH plan-8 C1D 0.020
CCH plan-8 C4C 0.020
CCH plan-8 HHD 0.020
CCH plan-9 CGA 0.020
CCH plan-9 CBA 0.020
CCH plan-9 O1A 0.020
CCH plan-9 O2A 0.020
CCH plan-10 CAB 0.020
CCH plan-10 C3B 0.020
CCH plan-10 OBB 0.020
CCH plan-10 HAB 0.020
CCH plan-11 CAC 0.020
CCH plan-11 C3C 0.020
CCH plan-11 CBC 0.020
CCH plan-11 HAC 0.020
CCH plan-11 HBC1 0.020
CCH plan-11 HBC2 0.020
CCH plan-12 CGD 0.020
CCH plan-12 CBD 0.020
CCH plan-12 O1D 0.020
CCH plan-12 O2D 0.020
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