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
|
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
XDR XDR '"hexyl (5S,6R,8R)-6-hydroxy-5-methyl' non-polymer 69 40 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_XDR
#
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
XDR OAC O O 0.000 0.000 0.000 0.000
XDR CAX C CR5 0.000 -0.907 0.808 -0.045
XDR NAU N NRD5 0.000 -0.776 2.146 0.011
XDR CAS C CR15 0.000 -1.936 2.747 -0.049
XDR HAS H H 0.000 -2.087 3.819 -0.021
XDR CAZ C CR56 0.000 -3.001 1.743 -0.160
XDR CBF C CR56 0.000 -4.401 1.809 -0.243
XDR CBB C CR56 0.000 -5.398 2.870 -0.179
XDR CAJ C CR16 0.000 -5.278 4.249 0.017
XDR HAJ H H 0.000 -4.311 4.722 0.140
XDR CAF C CR16 0.000 -6.452 4.982 0.046
XDR HAF H H 0.000 -6.401 6.053 0.195
XDR CAI C CR16 0.000 -7.689 4.383 -0.111
XDR HAI H H 0.000 -8.577 5.001 -0.077
XDR CAM C CR16 0.000 -7.831 3.019 -0.309
XDR HAM H H 0.000 -8.806 2.565 -0.431
XDR CBE C CR56 0.000 -6.665 2.256 -0.346
XDR CBA C CR56 0.000 -2.349 0.493 -0.173
XDR CBG C CR56 0.000 -3.085 -0.686 -0.272
XDR CBC C CR56 0.000 -2.777 -2.115 -0.226
XDR CAK C CR16 0.000 -1.572 -2.799 -0.054
XDR HAK H H 0.000 -0.632 -2.274 0.057
XDR CAG C CR16 0.000 -1.638 -4.183 -0.033
XDR HAG H H 0.000 -0.726 -4.751 0.097
XDR CAH C CR16 0.000 -2.837 -4.859 -0.171
XDR HAH H H 0.000 -2.834 -5.942 -0.143
XDR CAL C CR16 0.000 -4.041 -4.197 -0.346
XDR HAL H H 0.000 -4.973 -4.739 -0.452
XDR CBD C CR56 0.000 -4.003 -2.805 -0.381
XDR NBJ N NR5 0.000 -5.013 -1.888 -0.553
XDR CBL C CH1 0.000 -6.418 -2.168 -0.866
XDR HBL H H 0.000 -6.516 -3.140 -1.370
XDR CAT C CH2 0.000 -7.236 -2.148 0.441
XDR HATA H H 0.000 -6.591 -2.226 1.319
XDR HAT H H 0.000 -7.977 -2.950 0.463
XDR CBH C CR56 0.000 -4.485 -0.613 -0.434
XDR CBI C CR56 0.000 -5.131 0.621 -0.431
XDR NBK N NR5 0.000 -6.483 0.909 -0.541
XDR CBN C CT 0.000 -7.511 -0.087 -0.857
XDR OAW O O2 0.000 -6.964 -1.125 -1.675
XDR CAB C CH3 0.000 -8.712 0.563 -1.549
XDR HABB H H 0.000 -8.373 1.176 -2.344
XDR HABA H H 0.000 -9.350 -0.190 -1.932
XDR HAB H H 0.000 -9.245 1.155 -0.851
XDR CBM C CT 0.000 -7.953 -0.783 0.447
XDR OAE O OH1 0.000 -7.547 -0.015 1.581
XDR HOAE H H 0.000 -7.811 -0.473 2.391
XDR CAY C C 0.000 -9.448 -0.978 0.455
XDR OAD O O -0.500 -9.943 -2.039 0.016
XDR OAV O O2 -0.500 -10.193 -0.077 0.903
XDR CAR C CH2 0.000 -11.676 -0.267 0.912
XDR HAR H H 0.000 -11.896 -1.155 1.508
XDR HARA H H 0.000 -11.999 -0.432 -0.118
XDR C28 C CH2 0.000 -12.419 0.938 1.495
XDR H19 H H 0.000 -12.197 1.825 0.899
XDR H20 H H 0.000 -12.094 1.102 2.524
XDR C29 C CH2 0.000 -13.925 0.669 1.470
XDR H21 H H 0.000 -14.145 -0.220 2.066
XDR H22 H H 0.000 -14.248 0.504 0.440
XDR C30 C CH2 0.000 -14.668 1.872 2.053
XDR H23 H H 0.000 -14.446 2.759 1.456
XDR H24 H H 0.000 -14.343 2.036 3.082
XDR C31 C CH2 0.000 -16.174 1.603 2.029
XDR H25 H H 0.000 -16.394 0.715 2.626
XDR H26 H H 0.000 -16.497 1.437 0.999
XDR C32 C CH3 0.000 -16.916 2.807 2.611
XDR H29 H H 0.000 -16.604 2.970 3.611
XDR H28 H H 0.000 -16.703 3.671 2.033
XDR H27 H H 0.000 -17.960 2.624 2.595
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
XDR OAC n/a CAX START
XDR CAX OAC CBA .
XDR NAU CAX CAS .
XDR CAS NAU CAZ .
XDR HAS CAS . .
XDR CAZ CAS CBF .
XDR CBF CAZ CBB .
XDR CBB CBF CBE .
XDR CAJ CBB CAF .
XDR HAJ CAJ . .
XDR CAF CAJ CAI .
XDR HAF CAF . .
XDR CAI CAF CAM .
XDR HAI CAI . .
XDR CAM CAI HAM .
XDR HAM CAM . .
XDR CBE CBB . .
XDR CBA CAX CBG .
XDR CBG CBA CBH .
XDR CBC CBG CBD .
XDR CAK CBC CAG .
XDR HAK CAK . .
XDR CAG CAK CAH .
XDR HAG CAG . .
XDR CAH CAG CAL .
XDR HAH CAH . .
XDR CAL CAH HAL .
XDR HAL CAL . .
XDR CBD CBC NBJ .
XDR NBJ CBD CBL .
XDR CBL NBJ CAT .
XDR HBL CBL . .
XDR CAT CBL HAT .
XDR HATA CAT . .
XDR HAT CAT . .
XDR CBH CBG CBI .
XDR CBI CBH NBK .
XDR NBK CBI CBN .
XDR CBN NBK CBM .
XDR OAW CBN . .
XDR CAB CBN HAB .
XDR HABB CAB . .
XDR HABA CAB . .
XDR HAB CAB . .
XDR CBM CBN CAY .
XDR OAE CBM HOAE .
XDR HOAE OAE . .
XDR CAY CBM OAV .
XDR OAD CAY . .
XDR OAV CAY CAR .
XDR CAR OAV C28 .
XDR HAR CAR . .
XDR HARA CAR . .
XDR C28 CAR C29 .
XDR H19 C28 . .
XDR H20 C28 . .
XDR C29 C28 C30 .
XDR H21 C29 . .
XDR H22 C29 . .
XDR C30 C29 C31 .
XDR H23 C30 . .
XDR H24 C30 . .
XDR C31 C30 C32 .
XDR H25 C31 . .
XDR H26 C31 . .
XDR C32 C31 H27 .
XDR H29 C32 . .
XDR H28 C32 . .
XDR H27 C32 . END
XDR CBM CAT . ADD
XDR CBL OAW . ADD
XDR NBK CBE . ADD
XDR CBE CAM . ADD
XDR CBF CBI . ADD
XDR CBH NBJ . ADD
XDR CBD CAL . ADD
XDR CBA CAZ . 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
XDR CAR OAV single 1.426 0.020
XDR HAR CAR single 1.092 0.020
XDR HARA CAR single 1.092 0.020
XDR C28 CAR single 1.524 0.020
XDR OAV CAY deloc 1.454 0.020
XDR CAY CBM single 1.507 0.020
XDR OAD CAY deloc 1.220 0.020
XDR OAE CBM single 1.432 0.020
XDR CBM CBN single 1.524 0.020
XDR HOAE OAE single 0.967 0.020
XDR CBM CAT single 1.524 0.020
XDR CAT CBL single 1.524 0.020
XDR HAT CAT single 1.092 0.020
XDR HATA CAT single 1.092 0.020
XDR CBL NBJ single 1.485 0.020
XDR CBL OAW single 1.426 0.020
XDR HBL CBL single 1.099 0.020
XDR OAW CBN single 1.426 0.020
XDR CAB CBN single 1.524 0.020
XDR CBN NBK single 1.485 0.020
XDR HAB CAB single 1.059 0.020
XDR HABA CAB single 1.059 0.020
XDR HABB CAB single 1.059 0.020
XDR NBK CBI single 1.337 0.020
XDR NBK CBE single 1.337 0.020
XDR CBE CAM single 1.390 0.020
XDR CBE CBB double 1.490 0.020
XDR CAM CAI double 1.390 0.020
XDR HAM CAM single 1.083 0.020
XDR CAI CAF single 1.390 0.020
XDR HAI CAI single 1.083 0.020
XDR HAF CAF single 1.083 0.020
XDR CAF CAJ double 1.390 0.020
XDR HAJ CAJ single 1.083 0.020
XDR CAJ CBB single 1.390 0.020
XDR CBB CBF single 1.490 0.020
XDR CBF CAZ double 1.490 0.020
XDR CBF CBI single 1.490 0.020
XDR CBI CBH double 1.490 0.020
XDR CBH CBG single 1.490 0.020
XDR CBH NBJ single 1.337 0.020
XDR NBJ CBD single 1.337 0.020
XDR CBD CBC single 1.490 0.020
XDR CBD CAL double 1.390 0.020
XDR HAL CAL single 1.083 0.020
XDR CAL CAH single 1.390 0.020
XDR CAH CAG double 1.390 0.020
XDR HAH CAH single 1.083 0.020
XDR CAG CAK single 1.390 0.020
XDR HAG CAG single 1.083 0.020
XDR CAK CBC double 1.390 0.020
XDR HAK CAK single 1.083 0.020
XDR CBC CBG single 1.490 0.020
XDR CBG CBA double 1.490 0.020
XDR CBA CAX single 1.490 0.020
XDR CBA CAZ single 1.490 0.020
XDR CAZ CAS single 1.440 0.020
XDR HAS CAS single 1.083 0.020
XDR CAS NAU double 1.350 0.020
XDR NAU CAX single 1.350 0.020
XDR CAX OAC double 1.285 0.020
XDR H19 C28 single 1.092 0.020
XDR C29 C28 single 1.524 0.020
XDR H20 C28 single 1.092 0.020
XDR H21 C29 single 1.092 0.020
XDR C30 C29 single 1.524 0.020
XDR H22 C29 single 1.092 0.020
XDR C31 C30 single 1.524 0.020
XDR H23 C30 single 1.092 0.020
XDR H24 C30 single 1.092 0.020
XDR H25 C31 single 1.092 0.020
XDR C32 C31 single 1.513 0.020
XDR H26 C31 single 1.092 0.020
XDR H27 C32 single 1.059 0.020
XDR H28 C32 single 1.059 0.020
XDR H29 C32 single 1.059 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
XDR OAC CAX NAU 108.000 3.000
XDR OAC CAX CBA 108.000 3.000
XDR NAU CAX CBA 108.000 3.000
XDR CAX NAU CAS 108.000 3.000
XDR NAU CAS HAS 126.000 3.000
XDR NAU CAS CAZ 108.000 3.000
XDR HAS CAS CAZ 108.000 3.000
XDR CAS CAZ CBF 120.000 3.000
XDR CAS CAZ CBA 120.000 3.000
XDR CBF CAZ CBA 120.000 3.000
XDR CAZ CBF CBB 120.000 3.000
XDR CAZ CBF CBI 120.000 3.000
XDR CBB CBF CBI 120.000 3.000
XDR CBF CBB CAJ 120.000 3.000
XDR CBF CBB CBE 120.000 3.000
XDR CAJ CBB CBE 120.000 3.000
XDR CBB CAJ HAJ 120.000 3.000
XDR CBB CAJ CAF 120.000 3.000
XDR HAJ CAJ CAF 120.000 3.000
XDR CAJ CAF HAF 120.000 3.000
XDR CAJ CAF CAI 120.000 3.000
XDR HAF CAF CAI 120.000 3.000
XDR CAF CAI HAI 120.000 3.000
XDR CAF CAI CAM 120.000 3.000
XDR HAI CAI CAM 120.000 3.000
XDR CAI CAM HAM 120.000 3.000
XDR CAI CAM CBE 120.000 3.000
XDR HAM CAM CBE 120.000 3.000
XDR CBB CBE NBK 108.000 3.000
XDR CBB CBE CAM 120.000 3.000
XDR NBK CBE CAM 132.000 3.000
XDR CAX CBA CBG 108.000 3.000
XDR CAX CBA CAZ 108.000 3.000
XDR CBG CBA CAZ 120.000 3.000
XDR CBA CBG CBC 120.000 3.000
XDR CBA CBG CBH 120.000 3.000
XDR CBC CBG CBH 120.000 3.000
XDR CBG CBC CAK 120.000 3.000
XDR CBG CBC CBD 120.000 3.000
XDR CAK CBC CBD 120.000 3.000
XDR CBC CAK HAK 120.000 3.000
XDR CBC CAK CAG 120.000 3.000
XDR HAK CAK CAG 120.000 3.000
XDR CAK CAG HAG 120.000 3.000
XDR CAK CAG CAH 120.000 3.000
XDR HAG CAG CAH 120.000 3.000
XDR CAG CAH HAH 120.000 3.000
XDR CAG CAH CAL 120.000 3.000
XDR HAH CAH CAL 120.000 3.000
XDR CAH CAL HAL 120.000 3.000
XDR CAH CAL CBD 120.000 3.000
XDR HAL CAL CBD 120.000 3.000
XDR CBC CBD NBJ 108.000 3.000
XDR CBC CBD CAL 120.000 3.000
XDR NBJ CBD CAL 132.000 3.000
XDR CBD NBJ CBL 126.000 3.000
XDR CBD NBJ CBH 108.000 3.000
XDR CBL NBJ CBH 126.000 3.000
XDR NBJ CBL HBL 109.470 3.000
XDR NBJ CBL CAT 109.470 3.000
XDR NBJ CBL OAW 109.470 3.000
XDR HBL CBL CAT 108.340 3.000
XDR HBL CBL OAW 109.470 3.000
XDR CAT CBL OAW 109.470 3.000
XDR CBL CAT HATA 109.470 3.000
XDR CBL CAT HAT 109.470 3.000
XDR CBL CAT CBM 111.000 3.000
XDR HATA CAT HAT 107.900 3.000
XDR HATA CAT CBM 109.470 3.000
XDR HAT CAT CBM 109.470 3.000
XDR CBG CBH CBI 120.000 3.000
XDR CBG CBH NBJ 108.000 3.000
XDR CBI CBH NBJ 108.000 3.000
XDR CBH CBI NBK 108.000 3.000
XDR CBH CBI CBF 120.000 3.000
XDR NBK CBI CBF 108.000 3.000
XDR CBI NBK CBN 108.000 3.000
XDR CBI NBK CBE 108.000 3.000
XDR CBN NBK CBE 108.000 3.000
XDR NBK CBN OAW 109.470 3.000
XDR NBK CBN CAB 109.500 3.000
XDR NBK CBN CBM 109.500 3.000
XDR OAW CBN CAB 109.470 3.000
XDR OAW CBN CBM 109.470 3.000
XDR CAB CBN CBM 111.000 3.000
XDR CBN OAW CBL 111.800 3.000
XDR CBN CAB HABB 109.470 3.000
XDR CBN CAB HABA 109.470 3.000
XDR CBN CAB HAB 109.470 3.000
XDR HABB CAB HABA 109.470 3.000
XDR HABB CAB HAB 109.470 3.000
XDR HABA CAB HAB 109.470 3.000
XDR CBN CBM OAE 109.470 3.000
XDR CBN CBM CAY 111.000 3.000
XDR CBN CBM CAT 111.000 3.000
XDR OAE CBM CAY 109.470 3.000
XDR OAE CBM CAT 109.470 3.000
XDR CAY CBM CAT 109.470 3.000
XDR CBM OAE HOAE 109.470 3.000
XDR CBM CAY OAD 120.500 3.000
XDR CBM CAY OAV 120.000 3.000
XDR OAD CAY OAV 119.000 3.000
XDR CAY OAV CAR 120.000 3.000
XDR OAV CAR HAR 109.470 3.000
XDR OAV CAR HARA 109.470 3.000
XDR OAV CAR C28 109.470 3.000
XDR HAR CAR HARA 107.900 3.000
XDR HAR CAR C28 109.470 3.000
XDR HARA CAR C28 109.470 3.000
XDR CAR C28 H19 109.470 3.000
XDR CAR C28 H20 109.470 3.000
XDR CAR C28 C29 111.000 3.000
XDR H19 C28 H20 107.900 3.000
XDR H19 C28 C29 109.470 3.000
XDR H20 C28 C29 109.470 3.000
XDR C28 C29 H21 109.470 3.000
XDR C28 C29 H22 109.470 3.000
XDR C28 C29 C30 111.000 3.000
XDR H21 C29 H22 107.900 3.000
XDR H21 C29 C30 109.470 3.000
XDR H22 C29 C30 109.470 3.000
XDR C29 C30 H23 109.470 3.000
XDR C29 C30 H24 109.470 3.000
XDR C29 C30 C31 111.000 3.000
XDR H23 C30 H24 107.900 3.000
XDR H23 C30 C31 109.470 3.000
XDR H24 C30 C31 109.470 3.000
XDR C30 C31 H25 109.470 3.000
XDR C30 C31 H26 109.470 3.000
XDR C30 C31 C32 111.000 3.000
XDR H25 C31 H26 107.900 3.000
XDR H25 C31 C32 109.470 3.000
XDR H26 C31 C32 109.470 3.000
XDR C31 C32 H29 109.470 3.000
XDR C31 C32 H28 109.470 3.000
XDR C31 C32 H27 109.470 3.000
XDR H29 C32 H28 109.470 3.000
XDR H29 C32 H27 109.470 3.000
XDR H28 C32 H27 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
XDR CONST_1 OAC CAX NAU CAS 180.000 0.000 0
XDR CONST_2 CAX NAU CAS CAZ 0.000 0.000 0
XDR CONST_3 NAU CAS CAZ CBF 180.000 0.000 0
XDR CONST_4 CAS CAZ CBF CBB 0.000 0.000 0
XDR CONST_5 CAZ CBF CBI CBH 0.000 0.000 0
XDR CONST_6 CAZ CBF CBB CBE 180.000 0.000 0
XDR CONST_7 CBF CBB CAJ CAF 180.000 0.000 0
XDR CONST_8 CBB CAJ CAF CAI 0.000 0.000 0
XDR CONST_9 CAJ CAF CAI CAM 0.000 0.000 0
XDR CONST_10 CAF CAI CAM CBE 0.000 0.000 0
XDR CONST_11 CBF CBB CBE NBK 0.000 0.000 0
XDR CONST_12 CBB CBE CAM CAI 0.000 0.000 0
XDR CONST_13 OAC CAX CBA CBG 0.000 0.000 0
XDR CONST_14 CAX CBA CAZ CAS 0.000 0.000 0
XDR CONST_15 CAX CBA CBG CBH 180.000 0.000 0
XDR CONST_16 CBA CBG CBC CBD 180.000 0.000 0
XDR CONST_17 CBG CBC CAK CAG 180.000 0.000 0
XDR CONST_18 CBC CAK CAG CAH 0.000 0.000 0
XDR CONST_19 CAK CAG CAH CAL 0.000 0.000 0
XDR CONST_20 CAG CAH CAL CBD 0.000 0.000 0
XDR CONST_21 CBG CBC CBD NBJ 0.000 0.000 0
XDR CONST_22 CBC CBD CAL CAH 0.000 0.000 0
XDR CONST_23 CBC CBD NBJ CBL 180.000 0.000 0
XDR var_1 CBD NBJ CBL CAT 97.302 20.000 1
XDR var_2 NBJ CBL OAW CBN -90.000 20.000 1
XDR var_3 NBJ CBL CAT CBM 90.000 20.000 3
XDR CONST_24 CBA CBG CBH CBI 0.000 0.000 0
XDR CONST_25 CBG CBH NBJ CBD 0.000 0.000 0
XDR CONST_26 CBG CBH CBI NBK 180.000 0.000 0
XDR CONST_27 CBH CBI NBK CBN 0.000 0.000 0
XDR CONST_28 CBI NBK CBE CBB 0.000 0.000 0
XDR var_4 CBI NBK CBN CBM 85.388 20.000 1
XDR var_5 NBK CBN OAW CBL 90.000 20.000 1
XDR var_6 NBK CBN CAB HAB -70.840 20.000 1
XDR var_7 NBK CBN CBM CAY 150.000 20.000 1
XDR var_8 CBN CBM CAT CBL 0.000 20.000 1
XDR var_9 CBN CBM OAE HOAE -178.624 20.000 1
XDR var_10 CBN CBM CAY OAV -88.242 20.000 1
XDR var_11 CBM CAY OAV CAR 179.994 20.000 1
XDR var_12 CAY OAV CAR C28 -179.999 20.000 1
XDR var_13 OAV CAR C28 C29 179.989 20.000 3
XDR var_14 CAR C28 C29 C30 179.985 20.000 3
XDR var_15 C28 C29 C30 C31 -179.963 20.000 3
XDR var_16 C29 C30 C31 C32 -179.948 20.000 3
XDR var_17 C30 C31 C32 H27 179.965 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
XDR chir_01 CBM CAY OAE CAT negativ
XDR chir_02 CBL CAT OAW NBJ negativ
XDR chir_03 CBN CBM OAW CAB 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
XDR plan-1 CAY 0.020
XDR plan-1 OAV 0.020
XDR plan-1 OAD 0.020
XDR plan-1 CBM 0.020
XDR plan-2 NBK 0.020
XDR plan-2 CBN 0.020
XDR plan-2 CBE 0.020
XDR plan-2 CBI 0.020
XDR plan-2 CAM 0.020
XDR plan-2 CBB 0.020
XDR plan-2 CAI 0.020
XDR plan-2 CAF 0.020
XDR plan-2 CAJ 0.020
XDR plan-2 HAM 0.020
XDR plan-2 HAI 0.020
XDR plan-2 HAF 0.020
XDR plan-2 HAJ 0.020
XDR plan-2 CBF 0.020
XDR plan-2 CAZ 0.020
XDR plan-2 CBH 0.020
XDR plan-2 NBJ 0.020
XDR plan-2 CBG 0.020
XDR plan-2 CBL 0.020
XDR plan-2 CBD 0.020
XDR plan-2 CAL 0.020
XDR plan-2 CBC 0.020
XDR plan-2 CAH 0.020
XDR plan-2 CAG 0.020
XDR plan-2 CAK 0.020
XDR plan-2 HAL 0.020
XDR plan-2 HAH 0.020
XDR plan-2 HAG 0.020
XDR plan-2 HAK 0.020
XDR plan-2 CBA 0.020
XDR plan-2 CAX 0.020
XDR plan-2 CAS 0.020
XDR plan-2 NAU 0.020
XDR plan-2 HAS 0.020
XDR plan-2 OAC 0.020
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