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
|
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
DBV DBV '15,16-DIHYDROBILIVERDIN ' non-polymer 77 43 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DBV
#
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
DBV OD O O 0.000 0.000 0.000 0.000
DBV C4D C CR5 0.000 -0.843 -0.856 0.191
DBV ND N NR15 0.000 -2.172 -0.655 0.144
DBV HND H H 0.000 -2.649 0.247 -0.054
DBV C3D C CR5 0.000 -0.558 -2.267 0.507
DBV CAD C C1 0.000 0.791 -2.857 0.639
DBV HAD1 H H 0.000 0.901 -3.903 0.872
DBV CBD C C2 0.000 1.865 -2.099 0.472
DBV HBD2 H H 0.000 1.757 -1.051 0.239
DBV HBD1 H H 0.000 2.850 -2.527 0.569
DBV C2D C CR5 0.000 -1.714 -2.934 0.653
DBV CMD C CH3 0.000 -1.872 -4.397 0.980
DBV HMD3 H H 0.000 -2.408 -4.500 1.888
DBV HMD2 H H 0.000 -2.404 -4.877 0.200
DBV HMD1 H H 0.000 -0.917 -4.841 1.081
DBV C1D C CH1 0.000 -2.826 -1.938 0.422
DBV H1D1 H H 0.000 -3.440 -2.246 -0.436
DBV CHC C CH2 0.000 -3.693 -1.826 1.679
DBV HHC1 H H 0.000 -3.064 -1.561 2.532
DBV HHC2 H H 0.000 -4.180 -2.784 1.871
DBV C4C C CR5 0.000 -4.738 -0.761 1.474
DBV NC N NRD5 0.000 -4.947 -0.103 0.356
DBV C3C C CR5 0.000 -5.646 -0.321 2.442
DBV CMC C CH3 0.000 -5.751 -0.815 3.862
DBV HMC3 H H 0.000 -5.582 -0.010 4.529
DBV HMC2 H H 0.000 -6.718 -1.214 4.027
DBV HMC1 H H 0.000 -5.025 -1.568 4.028
DBV C2C C CR5 0.000 -6.415 0.647 1.860
DBV CAC C CH2 0.000 -7.533 1.423 2.510
DBV HAC1 H H 0.000 -8.003 0.808 3.279
DBV HAC2 H H 0.000 -8.275 1.691 1.755
DBV CBC C CH2 0.000 -6.967 2.694 3.146
DBV HBC1 H H 0.000 -6.496 3.308 2.376
DBV HBC2 H H 0.000 -6.225 2.424 3.900
DBV CGC C C 0.000 -8.085 3.470 3.794
DBV O2C O OC -0.500 -7.839 4.549 4.377
DBV O1C O OC -0.500 -9.257 3.036 3.749
DBV C1C C CR5 0.000 -5.959 0.772 0.529
DBV CHB C C1 0.000 -6.466 1.645 -0.438
DBV HHB1 H H 0.000 -7.201 2.384 -0.164
DBV C4B C CR5 0.000 -6.019 1.560 -1.763
DBV NB N NR15 0.000 -5.071 0.682 -2.243
DBV HNB H H 0.000 -4.563 -0.031 -1.683
DBV C3B C CR5 0.000 -6.460 2.345 -2.830
DBV CAB C CH2 0.000 -7.495 3.438 -2.764
DBV HAB1 H H 0.000 -7.270 4.197 -3.516
DBV HAB2 H H 0.000 -7.480 3.894 -1.772
DBV CBB C CH2 0.000 -8.880 2.847 -3.034
DBV HBB1 H H 0.000 -9.103 2.087 -2.282
DBV HBB2 H H 0.000 -8.893 2.390 -4.026
DBV CGB C C 0.000 -9.915 3.940 -2.968
DBV O2B O OC -0.500 -11.122 3.671 -3.161
DBV O1B O OC -0.500 -9.568 5.116 -2.721
DBV C2B C CR5 0.000 -5.767 1.943 -3.957
DBV CMB C CH3 0.000 -5.916 2.516 -5.343
DBV HMB3 H H 0.000 -6.188 3.537 -5.276
DBV HMB2 H H 0.000 -4.996 2.430 -5.862
DBV HMB1 H H 0.000 -6.667 1.984 -5.867
DBV C1B C CR5 0.000 -4.911 0.909 -3.584
DBV CHA C C1 0.000 -4.029 0.213 -4.442
DBV HHA1 H H 0.000 -3.758 0.637 -5.394
DBV C4A C CR5 0.000 -3.520 -0.994 -4.064
DBV NA N NR15 0.000 -3.890 -1.737 -2.952
DBV HNA H H 0.000 -4.613 -1.462 -2.256
DBV C3A C CR5 0.000 -2.474 -1.765 -4.758
DBV CAA C C1 0.000 -1.769 -1.386 -5.994
DBV HAA1 H H 0.000 -1.395 -0.383 -6.114
DBV CBA C C2 0.000 -1.593 -2.282 -6.961
DBV HBA2 H H 0.000 -2.039 -3.261 -6.881
DBV HBA1 H H 0.000 -1.003 -2.033 -7.830
DBV C2A C CR5 0.000 -2.286 -2.914 -4.011
DBV CMA C CH3 0.000 -1.311 -4.020 -4.320
DBV HMA3 H H 0.000 -1.535 -4.433 -5.269
DBV HMA2 H H 0.000 -0.326 -3.630 -4.328
DBV HMA1 H H 0.000 -1.386 -4.774 -3.580
DBV C1A C CR5 0.000 -3.167 -2.869 -2.917
DBV OA O O 0.000 -3.261 -3.732 -2.060
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
DBV OD n/a C4D START
DBV C4D OD C3D .
DBV ND C4D HND .
DBV HND ND . .
DBV C3D C4D C2D .
DBV CAD C3D CBD .
DBV HAD1 CAD . .
DBV CBD CAD HBD1 .
DBV HBD2 CBD . .
DBV HBD1 CBD . .
DBV C2D C3D C1D .
DBV CMD C2D HMD1 .
DBV HMD3 CMD . .
DBV HMD2 CMD . .
DBV HMD1 CMD . .
DBV C1D C2D CHC .
DBV H1D1 C1D . .
DBV CHC C1D C4C .
DBV HHC1 CHC . .
DBV HHC2 CHC . .
DBV C4C CHC C3C .
DBV NC C4C . .
DBV C3C C4C C2C .
DBV CMC C3C HMC1 .
DBV HMC3 CMC . .
DBV HMC2 CMC . .
DBV HMC1 CMC . .
DBV C2C C3C C1C .
DBV CAC C2C CBC .
DBV HAC1 CAC . .
DBV HAC2 CAC . .
DBV CBC CAC CGC .
DBV HBC1 CBC . .
DBV HBC2 CBC . .
DBV CGC CBC O1C .
DBV O2C CGC . .
DBV O1C CGC . .
DBV C1C C2C CHB .
DBV CHB C1C C4B .
DBV HHB1 CHB . .
DBV C4B CHB C3B .
DBV NB C4B HNB .
DBV HNB NB . .
DBV C3B C4B C2B .
DBV CAB C3B CBB .
DBV HAB1 CAB . .
DBV HAB2 CAB . .
DBV CBB CAB CGB .
DBV HBB1 CBB . .
DBV HBB2 CBB . .
DBV CGB CBB O1B .
DBV O2B CGB . .
DBV O1B CGB . .
DBV C2B C3B C1B .
DBV CMB C2B HMB1 .
DBV HMB3 CMB . .
DBV HMB2 CMB . .
DBV HMB1 CMB . .
DBV C1B C2B CHA .
DBV CHA C1B C4A .
DBV HHA1 CHA . .
DBV C4A CHA C3A .
DBV NA C4A HNA .
DBV HNA NA . .
DBV C3A C4A C2A .
DBV CAA C3A CBA .
DBV HAA1 CAA . .
DBV CBA CAA HBA1 .
DBV HBA2 CBA . .
DBV HBA1 CBA . .
DBV C2A C3A C1A .
DBV CMA C2A HMA1 .
DBV HMA3 CMA . .
DBV HMA2 CMA . .
DBV HMA1 CMA . .
DBV C1A C2A OA .
DBV OA C1A . END
DBV NA C1A . ADD
DBV NB C1B . ADD
DBV NC C1C . ADD
DBV ND C1D . 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
DBV NA C1A single 1.340 0.020
DBV NA C4A single 1.340 0.020
DBV HNA NA single 1.040 0.020
DBV C1A C2A single 1.490 0.020
DBV OA C1A double 1.285 0.020
DBV C2A C3A double 1.490 0.020
DBV CMA C2A single 1.506 0.020
DBV C3A C4A single 1.490 0.020
DBV CAA C3A single 1.483 0.020
DBV C4A CHA double 1.483 0.020
DBV HMA1 CMA single 1.059 0.020
DBV HMA2 CMA single 1.059 0.020
DBV HMA3 CMA single 1.059 0.020
DBV CBA CAA double 1.320 0.020
DBV HBA1 CBA single 1.077 0.020
DBV HBA2 CBA single 1.077 0.020
DBV CHA C1B single 1.483 0.020
DBV HHA1 CHA single 1.077 0.020
DBV HAA1 CAA single 1.077 0.020
DBV NB C1B single 1.340 0.020
DBV NB C4B single 1.340 0.020
DBV HNB NB single 1.040 0.020
DBV C1B C2B double 1.490 0.020
DBV C2B C3B single 1.490 0.020
DBV CMB C2B single 1.506 0.020
DBV C3B C4B double 1.490 0.020
DBV CAB C3B single 1.510 0.020
DBV C4B CHB single 1.483 0.020
DBV CHB C1C double 1.483 0.020
DBV HHB1 CHB single 1.077 0.020
DBV HMB1 CMB single 1.059 0.020
DBV HMB2 CMB single 1.059 0.020
DBV HMB3 CMB single 1.059 0.020
DBV CBB CAB single 1.524 0.020
DBV HAB1 CAB single 1.092 0.020
DBV HAB2 CAB single 1.092 0.020
DBV CGB CBB single 1.510 0.020
DBV HBB1 CBB single 1.092 0.020
DBV HBB2 CBB single 1.092 0.020
DBV O1B CGB deloc 1.250 0.020
DBV O2B CGB deloc 1.250 0.020
DBV C4C CHC single 1.510 0.020
DBV CHC C1D single 1.524 0.020
DBV HHC1 CHC single 1.092 0.020
DBV HHC2 CHC single 1.092 0.020
DBV NC C1C single 1.350 0.020
DBV NC C4C double 1.350 0.020
DBV C1C C2C single 1.490 0.020
DBV C2C C3C double 1.490 0.020
DBV CAC C2C single 1.510 0.020
DBV C3C C4C single 1.490 0.020
DBV CMC C3C single 1.506 0.020
DBV HMC1 CMC single 1.059 0.020
DBV HMC2 CMC single 1.059 0.020
DBV HMC3 CMC single 1.059 0.020
DBV CBC CAC single 1.524 0.020
DBV HAC1 CAC single 1.092 0.020
DBV HAC2 CAC single 1.092 0.020
DBV CGC CBC single 1.510 0.020
DBV HBC1 CBC single 1.092 0.020
DBV HBC2 CBC single 1.092 0.020
DBV O1C CGC deloc 1.250 0.020
DBV O2C CGC deloc 1.250 0.020
DBV ND C1D single 1.465 0.020
DBV ND C4D single 1.340 0.020
DBV HND ND single 1.040 0.020
DBV C1D C2D single 1.480 0.020
DBV H1D1 C1D single 1.099 0.020
DBV C2D C3D double 1.490 0.020
DBV CMD C2D single 1.506 0.020
DBV C3D C4D single 1.490 0.020
DBV CAD C3D single 1.483 0.020
DBV C4D OD double 1.285 0.020
DBV HMD1 CMD single 1.059 0.020
DBV HMD2 CMD single 1.059 0.020
DBV HMD3 CMD single 1.059 0.020
DBV CBD CAD double 1.320 0.020
DBV HAD1 CAD single 1.077 0.020
DBV HBD1 CBD single 1.077 0.020
DBV HBD2 CBD single 1.077 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
DBV OD C4D ND 108.000 3.000
DBV OD C4D C3D 108.000 3.000
DBV ND C4D C3D 108.000 3.000
DBV C4D ND HND 126.000 3.000
DBV C4D ND C1D 108.000 3.000
DBV HND ND C1D 108.000 3.000
DBV C4D C3D CAD 117.000 3.000
DBV C4D C3D C2D 108.000 3.000
DBV CAD C3D C2D 117.000 3.000
DBV C3D CAD HAD1 120.000 3.000
DBV C3D CAD CBD 120.000 3.000
DBV HAD1 CAD CBD 120.000 3.000
DBV CAD CBD HBD2 120.000 3.000
DBV CAD CBD HBD1 120.000 3.000
DBV HBD2 CBD HBD1 120.000 3.000
DBV C3D C2D CMD 126.000 3.000
DBV C3D C2D C1D 126.000 3.000
DBV CMD C2D C1D 108.000 3.000
DBV C2D CMD HMD3 109.470 3.000
DBV C2D CMD HMD2 109.470 3.000
DBV C2D CMD HMD1 109.470 3.000
DBV HMD3 CMD HMD2 109.470 3.000
DBV HMD3 CMD HMD1 109.470 3.000
DBV HMD2 CMD HMD1 109.470 3.000
DBV C2D C1D H1D1 109.470 3.000
DBV C2D C1D CHC 109.470 3.000
DBV C2D C1D ND 109.500 3.000
DBV H1D1 C1D CHC 108.340 3.000
DBV H1D1 C1D ND 109.500 3.000
DBV CHC C1D ND 109.500 3.000
DBV C1D CHC HHC1 109.470 3.000
DBV C1D CHC HHC2 109.470 3.000
DBV C1D CHC C4C 109.470 3.000
DBV HHC1 CHC HHC2 107.900 3.000
DBV HHC1 CHC C4C 109.470 3.000
DBV HHC2 CHC C4C 109.470 3.000
DBV CHC C4C NC 126.000 3.000
DBV CHC C4C C3C 126.000 3.000
DBV NC C4C C3C 108.000 3.000
DBV C4C NC C1C 108.000 3.000
DBV C4C C3C CMC 126.000 3.000
DBV C4C C3C C2C 108.000 3.000
DBV CMC C3C C2C 126.000 3.000
DBV C3C CMC HMC3 109.470 3.000
DBV C3C CMC HMC2 109.470 3.000
DBV C3C CMC HMC1 109.470 3.000
DBV HMC3 CMC HMC2 109.470 3.000
DBV HMC3 CMC HMC1 109.470 3.000
DBV HMC2 CMC HMC1 109.470 3.000
DBV C3C C2C CAC 126.000 3.000
DBV C3C C2C C1C 108.000 3.000
DBV CAC C2C C1C 126.000 3.000
DBV C2C CAC HAC1 109.470 3.000
DBV C2C CAC HAC2 109.470 3.000
DBV C2C CAC CBC 109.470 3.000
DBV HAC1 CAC HAC2 107.900 3.000
DBV HAC1 CAC CBC 109.470 3.000
DBV HAC2 CAC CBC 109.470 3.000
DBV CAC CBC HBC1 109.470 3.000
DBV CAC CBC HBC2 109.470 3.000
DBV CAC CBC CGC 109.470 3.000
DBV HBC1 CBC HBC2 107.900 3.000
DBV HBC1 CBC CGC 109.470 3.000
DBV HBC2 CBC CGC 109.470 3.000
DBV CBC CGC O2C 118.500 3.000
DBV CBC CGC O1C 118.500 3.000
DBV O2C CGC O1C 123.000 3.000
DBV C2C C1C CHB 117.000 3.000
DBV C2C C1C NC 108.000 3.000
DBV CHB C1C NC 108.000 3.000
DBV C1C CHB HHB1 120.000 3.000
DBV C1C CHB C4B 120.000 3.000
DBV HHB1 CHB C4B 120.000 3.000
DBV CHB C4B NB 108.000 3.000
DBV CHB C4B C3B 117.000 3.000
DBV NB C4B C3B 108.000 3.000
DBV C4B NB HNB 126.000 3.000
DBV C4B NB C1B 108.000 3.000
DBV HNB NB C1B 126.000 3.000
DBV C4B C3B CAB 126.000 3.000
DBV C4B C3B C2B 108.000 3.000
DBV CAB C3B C2B 126.000 3.000
DBV C3B CAB HAB1 109.470 3.000
DBV C3B CAB HAB2 109.470 3.000
DBV C3B CAB CBB 109.470 3.000
DBV HAB1 CAB HAB2 107.900 3.000
DBV HAB1 CAB CBB 109.470 3.000
DBV HAB2 CAB CBB 109.470 3.000
DBV CAB CBB HBB1 109.470 3.000
DBV CAB CBB HBB2 109.470 3.000
DBV CAB CBB CGB 109.470 3.000
DBV HBB1 CBB HBB2 107.900 3.000
DBV HBB1 CBB CGB 109.470 3.000
DBV HBB2 CBB CGB 109.470 3.000
DBV CBB CGB O2B 118.500 3.000
DBV CBB CGB O1B 118.500 3.000
DBV O2B CGB O1B 123.000 3.000
DBV C3B C2B CMB 126.000 3.000
DBV C3B C2B C1B 108.000 3.000
DBV CMB C2B C1B 126.000 3.000
DBV C2B CMB HMB3 109.470 3.000
DBV C2B CMB HMB2 109.470 3.000
DBV C2B CMB HMB1 109.470 3.000
DBV HMB3 CMB HMB2 109.470 3.000
DBV HMB3 CMB HMB1 109.470 3.000
DBV HMB2 CMB HMB1 109.470 3.000
DBV C2B C1B CHA 117.000 3.000
DBV C2B C1B NB 108.000 3.000
DBV CHA C1B NB 108.000 3.000
DBV C1B CHA HHA1 120.000 3.000
DBV C1B CHA C4A 120.000 3.000
DBV HHA1 CHA C4A 120.000 3.000
DBV CHA C4A NA 108.000 3.000
DBV CHA C4A C3A 117.000 3.000
DBV NA C4A C3A 108.000 3.000
DBV C4A NA HNA 126.000 3.000
DBV C4A NA C1A 108.000 3.000
DBV HNA NA C1A 126.000 3.000
DBV C4A C3A CAA 117.000 3.000
DBV C4A C3A C2A 108.000 3.000
DBV CAA C3A C2A 117.000 3.000
DBV C3A CAA HAA1 120.000 3.000
DBV C3A CAA CBA 120.000 3.000
DBV HAA1 CAA CBA 120.000 3.000
DBV CAA CBA HBA2 120.000 3.000
DBV CAA CBA HBA1 120.000 3.000
DBV HBA2 CBA HBA1 120.000 3.000
DBV C3A C2A CMA 126.000 3.000
DBV C3A C2A C1A 108.000 3.000
DBV CMA C2A C1A 126.000 3.000
DBV C2A CMA HMA3 109.470 3.000
DBV C2A CMA HMA2 109.470 3.000
DBV C2A CMA HMA1 109.470 3.000
DBV HMA3 CMA HMA2 109.470 3.000
DBV HMA3 CMA HMA1 109.470 3.000
DBV HMA2 CMA HMA1 109.470 3.000
DBV C2A C1A OA 108.000 3.000
DBV C2A C1A NA 108.000 3.000
DBV OA C1A NA 108.000 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
DBV CONST_1 OD C4D ND C1D 180.000 0.000 0
DBV CONST_2 C4D ND C1D C2D 0.000 0.000 0
DBV CONST_3 OD C4D C3D C2D 180.000 0.000 0
DBV var_1 C4D C3D CAD CBD 0.075 20.000 1
DBV CONST_4 C3D CAD CBD HBD1 179.993 0.000 0
DBV CONST_5 C4D C3D C2D C1D 0.000 0.000 0
DBV var_2 C3D C2D CMD HMD1 -0.004 20.000 1
DBV CONST_6 C3D C2D C1D CHC -120.000 0.000 0
DBV var_3 C2D C1D CHC C4C 176.005 20.000 3
DBV var_4 C1D CHC C4C C3C -175.394 20.000 2
DBV CONST_7 CHC C4C NC C1C 180.000 0.000 0
DBV CONST_8 C4C NC C1C C2C 0.000 0.000 0
DBV CONST_9 CHC C4C C3C C2C 180.000 0.000 0
DBV var_5 C4C C3C CMC HMC1 -0.462 20.000 1
DBV CONST_10 C4C C3C C2C C1C 0.000 0.000 0
DBV var_6 C3C C2C CAC CBC 90.353 20.000 2
DBV var_7 C2C CAC CBC CGC 179.971 20.000 3
DBV var_8 CAC CBC CGC O1C -0.076 20.000 3
DBV CONST_11 C3C C2C C1C CHB 180.000 0.000 0
DBV CONST_12 C2C C1C CHB C4B -172.843 0.000 0
DBV var_9 C1C CHB C4B C3B 178.536 20.000 1
DBV CONST_13 CHB C4B NB C1B 180.000 0.000 0
DBV CONST_14 C4B NB C1B C2B 0.000 0.000 0
DBV CONST_15 CHB C4B C3B C2B 180.000 0.000 0
DBV var_10 C4B C3B CAB CBB -90.392 20.000 2
DBV var_11 C3B CAB CBB CGB 180.000 20.000 3
DBV var_12 CAB CBB CGB O1B -0.040 20.000 3
DBV CONST_16 C4B C3B C2B C1B 0.000 0.000 0
DBV var_13 C3B C2B CMB HMB1 -89.773 20.000 1
DBV CONST_17 C3B C2B C1B CHA 180.000 0.000 0
DBV var_14 C2B C1B CHA C4A -162.046 20.000 1
DBV CONST_18 C1B CHA C4A C3A -172.125 0.000 0
DBV CONST_19 CHA C4A NA C1A 180.000 0.000 0
DBV CONST_20 C4A NA C1A C2A 0.000 0.000 0
DBV CONST_21 CHA C4A C3A C2A 180.000 0.000 0
DBV var_15 C4A C3A CAA CBA -134.911 20.000 1
DBV CONST_22 C3A CAA CBA HBA1 -174.713 0.000 0
DBV CONST_23 C4A C3A C2A C1A 0.000 0.000 0
DBV var_16 C3A C2A CMA HMA1 -179.719 20.000 1
DBV CONST_24 C3A C2A C1A OA 180.000 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
DBV chir_01 C1D CHC ND C2D 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
DBV plan-1 NA 0.020
DBV plan-1 C1A 0.020
DBV plan-1 C4A 0.020
DBV plan-1 HNA 0.020
DBV plan-1 C2A 0.020
DBV plan-1 C3A 0.020
DBV plan-1 OA 0.020
DBV plan-1 CMA 0.020
DBV plan-1 CAA 0.020
DBV plan-1 CHA 0.020
DBV plan-1 C1B 0.020
DBV plan-1 HHA1 0.020
DBV plan-1 HAA1 0.020
DBV plan-2 CBA 0.020
DBV plan-2 CAA 0.020
DBV plan-2 HBA1 0.020
DBV plan-2 HBA2 0.020
DBV plan-2 C3A 0.020
DBV plan-2 HAA1 0.020
DBV plan-3 NB 0.020
DBV plan-3 C1B 0.020
DBV plan-3 C4B 0.020
DBV plan-3 HNB 0.020
DBV plan-3 C2B 0.020
DBV plan-3 C3B 0.020
DBV plan-3 CHA 0.020
DBV plan-3 CMB 0.020
DBV plan-3 CAB 0.020
DBV plan-3 CHB 0.020
DBV plan-3 HHA1 0.020
DBV plan-3 HHB1 0.020
DBV plan-4 CHB 0.020
DBV plan-4 C4B 0.020
DBV plan-4 C1C 0.020
DBV plan-4 HHB1 0.020
DBV plan-4 NC 0.020
DBV plan-4 C2C 0.020
DBV plan-4 C3C 0.020
DBV plan-4 CAC 0.020
DBV plan-4 C4C 0.020
DBV plan-4 CMC 0.020
DBV plan-4 CHC 0.020
DBV plan-5 CGB 0.020
DBV plan-5 CBB 0.020
DBV plan-5 O1B 0.020
DBV plan-5 O2B 0.020
DBV plan-6 CGC 0.020
DBV plan-6 CBC 0.020
DBV plan-6 O1C 0.020
DBV plan-6 O2C 0.020
DBV plan-7 ND 0.020
DBV plan-7 C1D 0.020
DBV plan-7 C4D 0.020
DBV plan-7 HND 0.020
DBV plan-7 C2D 0.020
DBV plan-7 C3D 0.020
DBV plan-7 CMD 0.020
DBV plan-7 CAD 0.020
DBV plan-7 OD 0.020
DBV plan-7 HAD1 0.020
DBV plan-8 CAD 0.020
DBV plan-8 C3D 0.020
DBV plan-8 CBD 0.020
DBV plan-8 HAD1 0.020
DBV plan-8 HBD1 0.020
DBV plan-8 HBD2 0.020
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