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
|
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
DRO DRO '1-(2-{[(3S)-3-(aminomethyl)-3,4-dihy' non-polymer 72 42 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DRO
#
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
DRO OAN O O 0.000 0.000 0.000 0.000
DRO CAL C C 0.000 -0.633 0.001 -1.039
DRO NAM N N 0.000 -0.983 1.169 -1.612
DRO CAO C CH1 0.000 -0.513 2.458 -1.076
DRO HAO H H 0.000 -0.001 3.024 -1.866
DRO CAX C CH2 0.000 0.446 2.213 0.090
DRO HAX1 H H 0.000 -0.047 1.595 0.844
DRO HAX2 H H 0.000 0.729 3.170 0.535
DRO NAZ N NH2 0.000 1.648 1.525 -0.400
DRO HAZ2 H H 0.000 1.825 1.449 -1.395
DRO HAZ1 H H 0.000 2.309 1.120 0.254
DRO CAP C CH2 0.000 -1.724 3.240 -0.586
DRO HAP1 H H 0.000 -1.420 4.270 -0.391
DRO HAP2 H H 0.000 -2.083 2.786 0.340
DRO CAS C CR6 0.000 -2.825 3.224 -1.614
DRO CAT C CR16 0.000 -3.809 4.201 -1.519
DRO HAT H H 0.000 -3.752 4.947 -0.736
DRO CAU C CR16 0.000 -4.858 4.229 -2.414
DRO HAU H H 0.000 -5.621 4.994 -2.332
DRO CAV C CR16 0.000 -4.934 3.279 -3.415
DRO HAV H H 0.000 -5.758 3.293 -4.118
DRO CAW C CR16 0.000 -3.955 2.311 -3.515
DRO HAW H H 0.000 -4.013 1.567 -4.300
DRO CAR C CR6 0.000 -2.896 2.286 -2.618
DRO CAQ C CH2 0.000 -1.854 1.208 -2.792
DRO HAQ2 H H 0.000 -1.256 1.423 -3.680
DRO HAQ1 H H 0.000 -2.349 0.242 -2.912
DRO CAD C CR6 0.000 -1.017 -1.276 -1.670
DRO CAY C CR16 0.000 -0.839 -1.461 -3.043
DRO HAY H H 0.000 -0.414 -0.669 -3.647
DRO CAC C CR16 0.000 -1.204 -2.655 -3.629
DRO HAC H H 0.000 -1.068 -2.796 -4.694
DRO CAB C CR16 0.000 -1.743 -3.675 -2.861
DRO HAB H H 0.000 -2.028 -4.609 -3.329
DRO CAA C CR16 0.000 -1.918 -3.507 -1.501
DRO HAA H H 0.000 -2.340 -4.308 -0.907
DRO CAE C CR6 0.000 -1.556 -2.313 -0.896
DRO NAF N NR5 0.000 -1.733 -2.141 0.479
DRO NAG N NRD5 0.000 -2.281 -1.118 1.029
DRO CAJ C CR5 0.000 -1.347 -3.032 1.432
DRO CAK C CH3 0.000 -0.666 -4.355 1.196
DRO HAK3 H H 0.000 -0.012 -4.273 0.367
DRO HAK2 H H 0.000 -0.111 -4.625 2.057
DRO HAK1 H H 0.000 -1.394 -5.098 0.999
DRO CAI C CR5 0.000 -1.688 -2.505 2.632
DRO CL1 CL CL 0.000 -1.432 -3.208 4.198
DRO CAH C CR5 0.000 -2.298 -1.260 2.340
DRO CBA C C 0.000 -2.843 -0.301 3.320
DRO OBC O O 0.000 -2.091 0.408 3.960
DRO NBB N N 0.000 -4.175 -0.209 3.503
DRO CBE C CR6 0.000 -4.697 0.764 4.363
DRO CBJ C CR16 0.000 -5.313 0.387 5.549
DRO HBJ H H 0.000 -5.388 -0.661 5.811
DRO CBI C CR16 0.000 -5.828 1.350 6.395
DRO HBI H H 0.000 -6.308 1.056 7.321
DRO CBH C CR16 0.000 -5.731 2.689 6.061
DRO HBH H H 0.000 -6.136 3.442 6.726
DRO CBG C CR16 0.000 -5.118 3.068 4.881
DRO HBG H H 0.000 -5.044 4.117 4.623
DRO CBF C CR16 0.000 -4.602 2.109 4.031
DRO HBF H H 0.000 -4.122 2.407 3.107
DRO CBD C CR6 0.000 -5.036 -1.087 2.835
DRO CBO C CR16 0.000 -5.874 -0.614 1.836
DRO HBO H H 0.000 -5.868 0.437 1.576
DRO CBN C CR16 0.000 -6.719 -1.485 1.174
DRO HBN H H 0.000 -7.366 -1.117 0.387
DRO CBM C CR16 0.000 -6.736 -2.824 1.515
DRO HBM H H 0.000 -7.402 -3.504 0.997
DRO CBL C CR16 0.000 -5.907 -3.298 2.514
DRO HBL H H 0.000 -5.924 -4.348 2.779
DRO CBK C CR16 0.000 -5.056 -2.435 3.175
DRO HBK H H 0.000 -4.406 -2.807 3.956
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
DRO OAN n/a CAL START
DRO CAL OAN CAD .
DRO NAM CAL CAO .
DRO CAO NAM CAP .
DRO HAO CAO . .
DRO CAX CAO NAZ .
DRO HAX1 CAX . .
DRO HAX2 CAX . .
DRO NAZ CAX HAZ1 .
DRO HAZ2 NAZ . .
DRO HAZ1 NAZ . .
DRO CAP CAO CAS .
DRO HAP1 CAP . .
DRO HAP2 CAP . .
DRO CAS CAP CAR .
DRO CAT CAS CAU .
DRO HAT CAT . .
DRO CAU CAT CAV .
DRO HAU CAU . .
DRO CAV CAU CAW .
DRO HAV CAV . .
DRO CAW CAV HAW .
DRO HAW CAW . .
DRO CAR CAS CAQ .
DRO CAQ CAR HAQ1 .
DRO HAQ2 CAQ . .
DRO HAQ1 CAQ . .
DRO CAD CAL CAE .
DRO CAY CAD CAC .
DRO HAY CAY . .
DRO CAC CAY CAB .
DRO HAC CAC . .
DRO CAB CAC CAA .
DRO HAB CAB . .
DRO CAA CAB HAA .
DRO HAA CAA . .
DRO CAE CAD NAF .
DRO NAF CAE CAJ .
DRO NAG NAF . .
DRO CAJ NAF CAI .
DRO CAK CAJ HAK1 .
DRO HAK3 CAK . .
DRO HAK2 CAK . .
DRO HAK1 CAK . .
DRO CAI CAJ CAH .
DRO CL1 CAI . .
DRO CAH CAI CBA .
DRO CBA CAH NBB .
DRO OBC CBA . .
DRO NBB CBA CBD .
DRO CBE NBB CBF .
DRO CBJ CBE CBI .
DRO HBJ CBJ . .
DRO CBI CBJ CBH .
DRO HBI CBI . .
DRO CBH CBI CBG .
DRO HBH CBH . .
DRO CBG CBH HBG .
DRO HBG CBG . .
DRO CBF CBE HBF .
DRO HBF CBF . .
DRO CBD NBB CBO .
DRO CBO CBD CBN .
DRO HBO CBO . .
DRO CBN CBO CBM .
DRO HBN CBN . .
DRO CBM CBN CBL .
DRO HBM CBM . .
DRO CBL CBM CBK .
DRO HBL CBL . .
DRO CBK CBL HBK .
DRO HBK CBK . END
DRO CBF CBG . ADD
DRO CBD CBK . ADD
DRO CAH NAG . ADD
DRO CAE CAA . ADD
DRO NAM CAQ . ADD
DRO CAR CAW . 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
DRO CBF CBG double 1.390 0.020
DRO CBF CBE single 1.390 0.020
DRO CBG CBH single 1.390 0.020
DRO CBH CBI double 1.390 0.020
DRO CBI CBJ single 1.390 0.020
DRO CBJ CBE double 1.390 0.020
DRO CBE NBB single 1.400 0.020
DRO CBD NBB single 1.400 0.020
DRO NBB CBA single 1.330 0.020
DRO CBD CBK single 1.390 0.020
DRO CBO CBD double 1.390 0.020
DRO CBK CBL double 1.390 0.020
DRO CBL CBM single 1.390 0.020
DRO CBM CBN double 1.390 0.020
DRO CBN CBO single 1.390 0.020
DRO OBC CBA double 1.220 0.020
DRO CBA CAH single 1.490 0.020
DRO CAH NAG double 1.350 0.020
DRO CAH CAI single 1.490 0.020
DRO NAG NAF single 1.402 0.020
DRO CL1 CAI single 1.845 0.020
DRO CAI CAJ double 1.490 0.020
DRO CAK CAJ single 1.506 0.020
DRO CAJ NAF single 1.337 0.020
DRO NAF CAE single 1.337 0.020
DRO CAE CAA single 1.390 0.020
DRO CAE CAD double 1.487 0.020
DRO CAA CAB double 1.390 0.020
DRO CAB CAC single 1.390 0.020
DRO CAC CAY double 1.390 0.020
DRO CAY CAD single 1.390 0.020
DRO CAD CAL single 1.500 0.020
DRO CAL OAN double 1.220 0.020
DRO NAM CAL single 1.330 0.020
DRO NAM CAQ single 1.455 0.020
DRO CAO NAM single 1.455 0.020
DRO CAQ CAR single 1.511 0.020
DRO CAR CAW single 1.390 0.020
DRO CAR CAS double 1.487 0.020
DRO CAW CAV double 1.390 0.020
DRO CAV CAU single 1.390 0.020
DRO CAU CAT double 1.390 0.020
DRO CAT CAS single 1.390 0.020
DRO CAS CAP single 1.511 0.020
DRO CAP CAO single 1.524 0.020
DRO CAX CAO single 1.524 0.020
DRO NAZ CAX single 1.450 0.020
DRO HBF CBF single 1.083 0.020
DRO HBG CBG single 1.083 0.020
DRO HBH CBH single 1.083 0.020
DRO HBI CBI single 1.083 0.020
DRO HBJ CBJ single 1.083 0.020
DRO HBK CBK single 1.083 0.020
DRO HBO CBO single 1.083 0.020
DRO HBL CBL single 1.083 0.020
DRO HBM CBM single 1.083 0.020
DRO HBN CBN single 1.083 0.020
DRO HAK1 CAK single 1.059 0.020
DRO HAK2 CAK single 1.059 0.020
DRO HAK3 CAK single 1.059 0.020
DRO HAA CAA single 1.083 0.020
DRO HAB CAB single 1.083 0.020
DRO HAC CAC single 1.083 0.020
DRO HAY CAY single 1.083 0.020
DRO HAQ1 CAQ single 1.092 0.020
DRO HAQ2 CAQ single 1.092 0.020
DRO HAO CAO single 1.099 0.020
DRO HAW CAW single 1.083 0.020
DRO HAV CAV single 1.083 0.020
DRO HAU CAU single 1.083 0.020
DRO HAT CAT single 1.083 0.020
DRO HAP1 CAP single 1.092 0.020
DRO HAP2 CAP single 1.092 0.020
DRO HAX1 CAX single 1.092 0.020
DRO HAX2 CAX single 1.092 0.020
DRO HAZ1 NAZ single 1.010 0.020
DRO HAZ2 NAZ single 1.010 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
DRO OAN CAL NAM 123.000 3.000
DRO OAN CAL CAD 120.500 3.000
DRO NAM CAL CAD 120.000 3.000
DRO CAL NAM CAO 121.000 3.000
DRO CAL NAM CAQ 127.000 3.000
DRO CAO NAM CAQ 112.000 3.000
DRO NAM CAO HAO 109.470 3.000
DRO NAM CAO CAX 105.000 3.000
DRO NAM CAO CAP 105.000 3.000
DRO HAO CAO CAX 108.340 3.000
DRO HAO CAO CAP 108.340 3.000
DRO CAX CAO CAP 109.470 3.000
DRO CAO CAX HAX1 109.470 3.000
DRO CAO CAX HAX2 109.470 3.000
DRO CAO CAX NAZ 109.470 3.000
DRO HAX1 CAX HAX2 107.900 3.000
DRO HAX1 CAX NAZ 109.470 3.000
DRO HAX2 CAX NAZ 109.470 3.000
DRO CAX NAZ HAZ2 120.000 3.000
DRO CAX NAZ HAZ1 120.000 3.000
DRO HAZ2 NAZ HAZ1 120.000 3.000
DRO CAO CAP HAP1 109.470 3.000
DRO CAO CAP HAP2 109.470 3.000
DRO CAO CAP CAS 109.470 3.000
DRO HAP1 CAP HAP2 107.900 3.000
DRO HAP1 CAP CAS 109.470 3.000
DRO HAP2 CAP CAS 109.470 3.000
DRO CAP CAS CAT 120.000 3.000
DRO CAP CAS CAR 120.000 3.000
DRO CAT CAS CAR 120.000 3.000
DRO CAS CAT HAT 120.000 3.000
DRO CAS CAT CAU 120.000 3.000
DRO HAT CAT CAU 120.000 3.000
DRO CAT CAU HAU 120.000 3.000
DRO CAT CAU CAV 120.000 3.000
DRO HAU CAU CAV 120.000 3.000
DRO CAU CAV HAV 120.000 3.000
DRO CAU CAV CAW 120.000 3.000
DRO HAV CAV CAW 120.000 3.000
DRO CAV CAW HAW 120.000 3.000
DRO CAV CAW CAR 120.000 3.000
DRO HAW CAW CAR 120.000 3.000
DRO CAS CAR CAQ 120.000 3.000
DRO CAS CAR CAW 120.000 3.000
DRO CAQ CAR CAW 120.000 3.000
DRO CAR CAQ HAQ2 109.470 3.000
DRO CAR CAQ HAQ1 109.470 3.000
DRO CAR CAQ NAM 109.470 3.000
DRO HAQ2 CAQ HAQ1 107.900 3.000
DRO HAQ2 CAQ NAM 109.470 3.000
DRO HAQ1 CAQ NAM 109.470 3.000
DRO CAL CAD CAY 120.000 3.000
DRO CAL CAD CAE 120.000 3.000
DRO CAY CAD CAE 120.000 3.000
DRO CAD CAY HAY 120.000 3.000
DRO CAD CAY CAC 120.000 3.000
DRO HAY CAY CAC 120.000 3.000
DRO CAY CAC HAC 120.000 3.000
DRO CAY CAC CAB 120.000 3.000
DRO HAC CAC CAB 120.000 3.000
DRO CAC CAB HAB 120.000 3.000
DRO CAC CAB CAA 120.000 3.000
DRO HAB CAB CAA 120.000 3.000
DRO CAB CAA HAA 120.000 3.000
DRO CAB CAA CAE 120.000 3.000
DRO HAA CAA CAE 120.000 3.000
DRO CAD CAE NAF 132.000 3.000
DRO CAD CAE CAA 120.000 3.000
DRO NAF CAE CAA 132.000 3.000
DRO CAE NAF NAG 108.000 3.000
DRO CAE NAF CAJ 108.000 3.000
DRO NAG NAF CAJ 108.000 3.000
DRO NAF NAG CAH 108.000 3.000
DRO NAF CAJ CAK 126.000 3.000
DRO NAF CAJ CAI 108.000 3.000
DRO CAK CAJ CAI 126.000 3.000
DRO CAJ CAK HAK3 109.470 3.000
DRO CAJ CAK HAK2 109.470 3.000
DRO CAJ CAK HAK1 109.470 3.000
DRO HAK3 CAK HAK2 109.470 3.000
DRO HAK3 CAK HAK1 109.470 3.000
DRO HAK2 CAK HAK1 109.470 3.000
DRO CAJ CAI CL1 108.000 3.000
DRO CAJ CAI CAH 108.000 3.000
DRO CL1 CAI CAH 108.000 3.000
DRO CAI CAH CBA 117.000 3.000
DRO CAI CAH NAG 108.000 3.000
DRO CBA CAH NAG 126.000 3.000
DRO CAH CBA OBC 120.500 3.000
DRO CAH CBA NBB 120.000 3.000
DRO OBC CBA NBB 123.000 3.000
DRO CBA NBB CBE 120.000 3.000
DRO CBA NBB CBD 120.000 3.000
DRO CBE NBB CBD 120.000 3.000
DRO NBB CBE CBJ 120.000 3.000
DRO NBB CBE CBF 120.000 3.000
DRO CBJ CBE CBF 120.000 3.000
DRO CBE CBJ HBJ 120.000 3.000
DRO CBE CBJ CBI 120.000 3.000
DRO HBJ CBJ CBI 120.000 3.000
DRO CBJ CBI HBI 120.000 3.000
DRO CBJ CBI CBH 120.000 3.000
DRO HBI CBI CBH 120.000 3.000
DRO CBI CBH HBH 120.000 3.000
DRO CBI CBH CBG 120.000 3.000
DRO HBH CBH CBG 120.000 3.000
DRO CBH CBG HBG 120.000 3.000
DRO CBH CBG CBF 120.000 3.000
DRO HBG CBG CBF 120.000 3.000
DRO CBE CBF HBF 120.000 3.000
DRO CBE CBF CBG 120.000 3.000
DRO HBF CBF CBG 120.000 3.000
DRO NBB CBD CBO 120.000 3.000
DRO NBB CBD CBK 120.000 3.000
DRO CBO CBD CBK 120.000 3.000
DRO CBD CBO HBO 120.000 3.000
DRO CBD CBO CBN 120.000 3.000
DRO HBO CBO CBN 120.000 3.000
DRO CBO CBN HBN 120.000 3.000
DRO CBO CBN CBM 120.000 3.000
DRO HBN CBN CBM 120.000 3.000
DRO CBN CBM HBM 120.000 3.000
DRO CBN CBM CBL 120.000 3.000
DRO HBM CBM CBL 120.000 3.000
DRO CBM CBL HBL 120.000 3.000
DRO CBM CBL CBK 120.000 3.000
DRO HBL CBL CBK 120.000 3.000
DRO CBL CBK HBK 120.000 3.000
DRO CBL CBK CBD 120.000 3.000
DRO HBK CBK CBD 120.000 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
DRO CONST_1 OAN CAL NAM CAO 0.000 0.000 0
DRO var_1 CAL NAM CAQ CAR 150.000 20.000 1
DRO var_2 CAL NAM CAO CAP -120.000 20.000 3
DRO var_3 NAM CAO CAX NAZ 64.384 20.000 3
DRO var_4 CAO CAX NAZ HAZ1 -167.926 20.000 1
DRO var_5 NAM CAO CAP CAS -60.000 20.000 3
DRO var_6 CAO CAP CAS CAR 30.000 20.000 2
DRO CONST_2 CAP CAS CAT CAU 180.000 0.000 0
DRO CONST_3 CAS CAT CAU CAV 0.000 0.000 0
DRO CONST_4 CAT CAU CAV CAW 0.000 0.000 0
DRO CONST_5 CAU CAV CAW CAR 0.000 0.000 0
DRO CONST_6 CAP CAS CAR CAQ 0.000 0.000 0
DRO CONST_7 CAS CAR CAW CAV 0.000 0.000 0
DRO var_7 CAS CAR CAQ NAM 0.000 20.000 2
DRO var_8 OAN CAL CAD CAE 45.475 20.000 1
DRO CONST_8 CAL CAD CAY CAC 180.000 0.000 0
DRO CONST_9 CAD CAY CAC CAB 0.000 0.000 0
DRO CONST_10 CAY CAC CAB CAA 0.000 0.000 0
DRO CONST_11 CAC CAB CAA CAE 0.000 0.000 0
DRO CONST_12 CAL CAD CAE NAF 0.000 0.000 0
DRO CONST_13 CAD CAE CAA CAB 0.000 0.000 0
DRO var_9 CAD CAE NAF CAJ -132.059 20.000 1
DRO CONST_14 CAE NAF NAG CAH 180.000 0.000 0
DRO CONST_15 CAE NAF CAJ CAI 180.000 0.000 0
DRO var_10 NAF CAJ CAK HAK1 -85.138 20.000 1
DRO CONST_16 NAF CAJ CAI CAH 0.000 0.000 0
DRO CONST_17 CAJ CAI CAH CBA 180.000 0.000 0
DRO CONST_18 CAI CAH NAG NAF 0.000 0.000 0
DRO var_11 CAI CAH CBA NBB -103.291 20.000 1
DRO CONST_19 CAH CBA NBB CBD 0.000 0.000 0
DRO var_12 CBA NBB CBE CBF 67.624 20.000 1
DRO CONST_20 NBB CBE CBJ CBI 180.000 0.000 0
DRO CONST_21 CBE CBJ CBI CBH 0.000 0.000 0
DRO CONST_22 CBJ CBI CBH CBG 0.000 0.000 0
DRO CONST_23 CBI CBH CBG CBF 0.000 0.000 0
DRO CONST_24 NBB CBE CBF CBG 180.000 0.000 0
DRO CONST_25 CBE CBF CBG CBH 0.000 0.000 0
DRO var_13 CBA NBB CBD CBO -111.252 20.000 1
DRO CONST_26 NBB CBD CBK CBL 180.000 0.000 0
DRO CONST_27 NBB CBD CBO CBN 180.000 0.000 0
DRO CONST_28 CBD CBO CBN CBM 0.000 0.000 0
DRO CONST_29 CBO CBN CBM CBL 0.000 0.000 0
DRO CONST_30 CBN CBM CBL CBK 0.000 0.000 0
DRO CONST_31 CBM CBL CBK CBD 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
DRO chir_01 CAO NAM CAP CAX 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
DRO plan-1 CBF 0.020
DRO plan-1 CBG 0.020
DRO plan-1 CBE 0.020
DRO plan-1 HBF 0.020
DRO plan-1 CBH 0.020
DRO plan-1 CBI 0.020
DRO plan-1 CBJ 0.020
DRO plan-1 HBG 0.020
DRO plan-1 HBH 0.020
DRO plan-1 HBI 0.020
DRO plan-1 HBJ 0.020
DRO plan-1 NBB 0.020
DRO plan-2 NBB 0.020
DRO plan-2 CBE 0.020
DRO plan-2 CBD 0.020
DRO plan-2 CBA 0.020
DRO plan-3 CBD 0.020
DRO plan-3 NBB 0.020
DRO plan-3 CBK 0.020
DRO plan-3 CBO 0.020
DRO plan-3 CBL 0.020
DRO plan-3 CBM 0.020
DRO plan-3 CBN 0.020
DRO plan-3 HBK 0.020
DRO plan-3 HBL 0.020
DRO plan-3 HBM 0.020
DRO plan-3 HBN 0.020
DRO plan-3 HBO 0.020
DRO plan-4 CBA 0.020
DRO plan-4 NBB 0.020
DRO plan-4 OBC 0.020
DRO plan-4 CAH 0.020
DRO plan-5 CAH 0.020
DRO plan-5 CBA 0.020
DRO plan-5 NAG 0.020
DRO plan-5 CAI 0.020
DRO plan-5 CAJ 0.020
DRO plan-5 NAF 0.020
DRO plan-5 CL1 0.020
DRO plan-5 CAK 0.020
DRO plan-5 CAE 0.020
DRO plan-6 CAE 0.020
DRO plan-6 NAF 0.020
DRO plan-6 CAA 0.020
DRO plan-6 CAD 0.020
DRO plan-6 CAB 0.020
DRO plan-6 CAC 0.020
DRO plan-6 CAY 0.020
DRO plan-6 HAA 0.020
DRO plan-6 HAB 0.020
DRO plan-6 HAC 0.020
DRO plan-6 HAY 0.020
DRO plan-6 CAL 0.020
DRO plan-7 CAL 0.020
DRO plan-7 CAD 0.020
DRO plan-7 OAN 0.020
DRO plan-7 NAM 0.020
DRO plan-8 NAM 0.020
DRO plan-8 CAL 0.020
DRO plan-8 CAQ 0.020
DRO plan-8 CAO 0.020
DRO plan-9 CAR 0.020
DRO plan-9 CAQ 0.020
DRO plan-9 CAW 0.020
DRO plan-9 CAS 0.020
DRO plan-9 CAV 0.020
DRO plan-9 CAU 0.020
DRO plan-9 CAT 0.020
DRO plan-9 HAW 0.020
DRO plan-9 HAV 0.020
DRO plan-9 HAU 0.020
DRO plan-9 HAT 0.020
DRO plan-9 CAP 0.020
DRO plan-10 NAZ 0.020
DRO plan-10 CAX 0.020
DRO plan-10 HAZ1 0.020
DRO plan-10 HAZ2 0.020
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