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
|
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
HBH HBH '2-[(8S,11S)-11-{(1R)-1-HYDROXY-2-[IS' non-polymer 81 41 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HBH
#
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
HBH O34 O OS 0.000 0.000 0.000 0.000
HBH S32 S ST 0.000 -1.376 0.144 0.324
HBH O33 O OS 0.000 -2.103 -0.693 1.215
HBH C35 C CR6 0.000 -1.552 1.779 0.955
HBH C40 C CR16 0.000 -0.620 2.749 0.631
HBH H40 H H 0.000 0.219 2.502 -0.007
HBH C39 C CR16 0.000 -0.760 4.033 1.122
HBH H39 H H 0.000 -0.034 4.794 0.863
HBH C38 C CR16 0.000 -1.827 4.346 1.944
HBH H38 H H 0.000 -1.935 5.352 2.330
HBH C37 C CR16 0.000 -2.755 3.376 2.273
HBH H37 H H 0.000 -3.589 3.622 2.917
HBH C36 C CR16 0.000 -2.616 2.092 1.778
HBH H36 H H 0.000 -3.343 1.332 2.036
HBH N26 N N 0.000 -2.187 0.079 -1.118
HBH C27 C CH2 0.000 -1.489 0.398 -2.365
HBH H271 H H 0.000 -0.644 1.057 -2.151
HBH H272 H H 0.000 -2.177 0.902 -3.048
HBH C28 C CH2 0.000 -0.981 -0.893 -3.010
HBH H281 H H 0.000 -1.831 -1.509 -3.309
HBH H282 H H 0.000 -0.369 -1.442 -2.291
HBH C29 C CH1 0.000 -0.140 -0.550 -4.241
HBH H29 H H 0.000 0.664 0.142 -3.955
HBH C31 C CH3 0.000 -1.027 0.109 -5.299
HBH H313 H H 0.000 -1.450 0.996 -4.904
HBH H312 H H 0.000 -0.445 0.346 -6.152
HBH H311 H H 0.000 -1.802 -0.558 -5.577
HBH C30 C CH3 0.000 0.472 -1.831 -4.814
HBH H303 H H 0.000 1.087 -2.287 -4.082
HBH H302 H H 0.000 -0.302 -2.500 -5.090
HBH H301 H H 0.000 1.054 -1.595 -5.667
HBH C25 C CH2 0.000 -3.602 -0.298 -1.145
HBH H251 H H 0.000 -3.832 -0.910 -0.271
HBH H252 H H 0.000 -3.808 -0.869 -2.053
HBH C23 C CH1 0.000 -4.467 0.965 -1.127
HBH H23 H H 0.000 -4.193 1.584 -0.262
HBH O24 O OH1 0.000 -4.254 1.705 -2.331
HBH H24 H H 0.000 -4.495 1.160 -3.091
HBH C1 C CH1 0.000 -5.943 0.571 -1.026
HBH H1 H H 0.000 -6.218 -0.048 -1.891
HBH N22 N NH1 0.000 -6.163 -0.186 0.209
HBH H22 H H 0.000 -6.237 0.301 1.091
HBH C20 C C 0.000 -6.266 -1.529 0.175
HBH O21 O O 0.000 -6.178 -2.116 -0.882
HBH C16 C CH1 0.000 -6.493 -2.300 1.449
HBH H16 H H 0.000 -6.089 -1.733 2.299
HBH C17 C CH2 0.000 -5.793 -3.659 1.360
HBH H171 H H 0.000 -4.735 -3.509 1.137
HBH H172 H H 0.000 -6.251 -4.253 0.567
HBH C18 C C 0.000 -5.933 -4.382 2.675
HBH N19 N NH2 0.000 -5.391 -5.606 2.831
HBH H192 H H 0.000 -5.482 -6.097 3.713
HBH H191 H H 0.000 -4.890 -6.044 2.068
HBH O19 O O 0.000 -6.531 -3.863 3.592
HBH N15 N NH1 0.000 -7.946 -2.502 1.632
HBH H15 H H 0.000 -8.535 -2.857 0.892
HBH C13 C C 0.000 -8.444 -2.179 2.860
HBH O14 O O 0.000 -7.711 -1.757 3.729
HBH C12 C CH2 0.000 -9.918 -2.355 3.119
HBH H121 H H 0.000 -10.062 -3.086 3.917
HBH H122 H H 0.000 -10.406 -2.711 2.209
HBH C11 C CH2 0.000 -10.527 -1.015 3.536
HBH H111 H H 0.000 -9.727 -0.298 3.733
HBH H112 H H 0.000 -11.122 -1.153 4.441
HBH C10 C CH2 0.000 -11.420 -0.488 2.412
HBH H101 H H 0.000 -12.462 -0.730 2.632
HBH H102 H H 0.000 -11.131 -0.954 1.468
HBH O9 O O2 0.000 -11.271 0.930 2.310
HBH C6 C CR6 0.000 -10.196 1.154 1.509
HBH C7 C CR16 0.000 -10.115 0.536 0.270
HBH H7 H H 0.000 -10.910 -0.120 -0.062
HBH C8 C CR16 0.000 -9.020 0.761 -0.542
HBH H8 H H 0.000 -8.956 0.280 -1.510
HBH C5 C CR16 0.000 -9.178 1.998 1.930
HBH H5 H H 0.000 -9.242 2.484 2.896
HBH C4 C CR16 0.000 -8.084 2.218 1.115
HBH H4 H H 0.000 -7.289 2.875 1.443
HBH C3 C CR6 0.000 -8.004 1.598 -0.119
HBH C2 C CH2 0.000 -6.807 1.834 -1.005
HBH H22A H H 0.000 -6.223 2.670 -0.616
HBH H21 H H 0.000 -7.142 2.064 -2.018
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
HBH O34 n/a S32 START
HBH S32 O34 N26 .
HBH O33 S32 . .
HBH C35 S32 C40 .
HBH C40 C35 C39 .
HBH H40 C40 . .
HBH C39 C40 C38 .
HBH H39 C39 . .
HBH C38 C39 C37 .
HBH H38 C38 . .
HBH C37 C38 C36 .
HBH H37 C37 . .
HBH C36 C37 H36 .
HBH H36 C36 . .
HBH N26 S32 C25 .
HBH C27 N26 C28 .
HBH H271 C27 . .
HBH H272 C27 . .
HBH C28 C27 C29 .
HBH H281 C28 . .
HBH H282 C28 . .
HBH C29 C28 C30 .
HBH H29 C29 . .
HBH C31 C29 H311 .
HBH H313 C31 . .
HBH H312 C31 . .
HBH H311 C31 . .
HBH C30 C29 H301 .
HBH H303 C30 . .
HBH H302 C30 . .
HBH H301 C30 . .
HBH C25 N26 C23 .
HBH H251 C25 . .
HBH H252 C25 . .
HBH C23 C25 C1 .
HBH H23 C23 . .
HBH O24 C23 H24 .
HBH H24 O24 . .
HBH C1 C23 N22 .
HBH H1 C1 . .
HBH N22 C1 C20 .
HBH H22 N22 . .
HBH C20 N22 C16 .
HBH O21 C20 . .
HBH C16 C20 N15 .
HBH H16 C16 . .
HBH C17 C16 C18 .
HBH H171 C17 . .
HBH H172 C17 . .
HBH C18 C17 O19 .
HBH N19 C18 H191 .
HBH H192 N19 . .
HBH H191 N19 . .
HBH O19 C18 . .
HBH N15 C16 C13 .
HBH H15 N15 . .
HBH C13 N15 C12 .
HBH O14 C13 . .
HBH C12 C13 C11 .
HBH H121 C12 . .
HBH H122 C12 . .
HBH C11 C12 C10 .
HBH H111 C11 . .
HBH H112 C11 . .
HBH C10 C11 O9 .
HBH H101 C10 . .
HBH H102 C10 . .
HBH O9 C10 C6 .
HBH C6 O9 C5 .
HBH C7 C6 C8 .
HBH H7 C7 . .
HBH C8 C7 H8 .
HBH H8 C8 . .
HBH C5 C6 C4 .
HBH H5 C5 . .
HBH C4 C5 C3 .
HBH H4 C4 . .
HBH C3 C4 C2 .
HBH C2 C3 H21 .
HBH H22A C2 . .
HBH H21 C2 . END
HBH C1 C2 . ADD
HBH C3 C8 . ADD
HBH C35 C36 . 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
HBH C1 C2 single 1.524 0.020
HBH N22 C1 single 1.450 0.020
HBH C1 C23 single 1.524 0.020
HBH H1 C1 single 1.099 0.020
HBH C2 C3 single 1.511 0.020
HBH H21 C2 single 1.092 0.020
HBH H22A C2 single 1.092 0.020
HBH C3 C8 double 1.390 0.020
HBH C3 C4 single 1.390 0.020
HBH C8 C7 single 1.390 0.020
HBH C7 C6 double 1.390 0.020
HBH H7 C7 single 1.083 0.020
HBH H8 C8 single 1.083 0.020
HBH C10 C11 single 1.524 0.020
HBH O9 C10 single 1.426 0.020
HBH H101 C10 single 1.092 0.020
HBH H102 C10 single 1.092 0.020
HBH C11 C12 single 1.524 0.020
HBH H111 C11 single 1.092 0.020
HBH H112 C11 single 1.092 0.020
HBH C12 C13 single 1.510 0.020
HBH H121 C12 single 1.092 0.020
HBH H122 C12 single 1.092 0.020
HBH O14 C13 double 1.220 0.020
HBH C13 N15 single 1.330 0.020
HBH C16 C20 single 1.500 0.020
HBH N15 C16 single 1.450 0.020
HBH C17 C16 single 1.524 0.020
HBH H16 C16 single 1.099 0.020
HBH O21 C20 double 1.220 0.020
HBH C20 N22 single 1.330 0.020
HBH C27 N26 single 1.455 0.020
HBH C25 N26 single 1.455 0.020
HBH N26 S32 single 1.520 0.020
HBH C28 C27 single 1.524 0.020
HBH H271 C27 single 1.092 0.020
HBH H272 C27 single 1.092 0.020
HBH C30 C29 single 1.524 0.020
HBH H301 C30 single 1.059 0.020
HBH H302 C30 single 1.059 0.020
HBH H303 C30 single 1.059 0.020
HBH C31 C29 single 1.524 0.020
HBH H311 C31 single 1.059 0.020
HBH H312 C31 single 1.059 0.020
HBH H313 C31 single 1.059 0.020
HBH C35 S32 single 1.595 0.020
HBH C35 C36 double 1.390 0.020
HBH C40 C35 single 1.390 0.020
HBH C4 C5 double 1.390 0.020
HBH H4 C4 single 1.083 0.020
HBH C5 C6 single 1.390 0.020
HBH H5 C5 single 1.083 0.020
HBH C6 O9 single 1.370 0.020
HBH H15 N15 single 1.010 0.020
HBH C18 C17 single 1.510 0.020
HBH H171 C17 single 1.092 0.020
HBH H172 C17 single 1.092 0.020
HBH O19 C18 double 1.220 0.020
HBH N19 C18 single 1.332 0.020
HBH H191 N19 single 1.010 0.020
HBH H192 N19 single 1.010 0.020
HBH H22 N22 single 1.010 0.020
HBH O24 C23 single 1.432 0.020
HBH C23 C25 single 1.524 0.020
HBH H23 C23 single 1.099 0.020
HBH H24 O24 single 0.967 0.020
HBH H251 C25 single 1.092 0.020
HBH H252 C25 single 1.092 0.020
HBH C29 C28 single 1.524 0.020
HBH H281 C28 single 1.092 0.020
HBH H282 C28 single 1.092 0.020
HBH H29 C29 single 1.099 0.020
HBH O33 S32 double 1.436 0.020
HBH S32 O34 double 1.436 0.020
HBH C36 C37 single 1.390 0.020
HBH H36 C36 single 1.083 0.020
HBH C37 C38 double 1.390 0.020
HBH H37 C37 single 1.083 0.020
HBH C38 C39 single 1.390 0.020
HBH H38 C38 single 1.083 0.020
HBH C39 C40 double 1.390 0.020
HBH H39 C39 single 1.083 0.020
HBH H40 C40 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
HBH O34 S32 O33 109.500 3.000
HBH O34 S32 C35 109.500 3.000
HBH O34 S32 N26 109.500 3.000
HBH O33 S32 C35 109.500 3.000
HBH O33 S32 N26 109.500 3.000
HBH C35 S32 N26 109.500 3.000
HBH S32 C35 C40 120.000 3.000
HBH S32 C35 C36 120.000 3.000
HBH C40 C35 C36 120.000 3.000
HBH C35 C40 H40 120.000 3.000
HBH C35 C40 C39 120.000 3.000
HBH H40 C40 C39 120.000 3.000
HBH C40 C39 H39 120.000 3.000
HBH C40 C39 C38 120.000 3.000
HBH H39 C39 C38 120.000 3.000
HBH C39 C38 H38 120.000 3.000
HBH C39 C38 C37 120.000 3.000
HBH H38 C38 C37 120.000 3.000
HBH C38 C37 H37 120.000 3.000
HBH C38 C37 C36 120.000 3.000
HBH H37 C37 C36 120.000 3.000
HBH C37 C36 H36 120.000 3.000
HBH C37 C36 C35 120.000 3.000
HBH H36 C36 C35 120.000 3.000
HBH S32 N26 C27 120.000 3.000
HBH S32 N26 C25 120.000 3.000
HBH C27 N26 C25 120.000 3.000
HBH N26 C27 H271 109.470 3.000
HBH N26 C27 H272 109.470 3.000
HBH N26 C27 C28 105.000 3.000
HBH H271 C27 H272 107.900 3.000
HBH H271 C27 C28 109.470 3.000
HBH H272 C27 C28 109.470 3.000
HBH C27 C28 H281 109.470 3.000
HBH C27 C28 H282 109.470 3.000
HBH C27 C28 C29 111.000 3.000
HBH H281 C28 H282 107.900 3.000
HBH H281 C28 C29 109.470 3.000
HBH H282 C28 C29 109.470 3.000
HBH C28 C29 H29 108.340 3.000
HBH C28 C29 C31 111.000 3.000
HBH C28 C29 C30 111.000 3.000
HBH H29 C29 C31 108.340 3.000
HBH H29 C29 C30 108.340 3.000
HBH C31 C29 C30 111.000 3.000
HBH C29 C31 H313 109.470 3.000
HBH C29 C31 H312 109.470 3.000
HBH C29 C31 H311 109.470 3.000
HBH H313 C31 H312 109.470 3.000
HBH H313 C31 H311 109.470 3.000
HBH H312 C31 H311 109.470 3.000
HBH C29 C30 H303 109.470 3.000
HBH C29 C30 H302 109.470 3.000
HBH C29 C30 H301 109.470 3.000
HBH H303 C30 H302 109.470 3.000
HBH H303 C30 H301 109.470 3.000
HBH H302 C30 H301 109.470 3.000
HBH N26 C25 H251 109.470 3.000
HBH N26 C25 H252 109.470 3.000
HBH N26 C25 C23 105.000 3.000
HBH H251 C25 H252 107.900 3.000
HBH H251 C25 C23 109.470 3.000
HBH H252 C25 C23 109.470 3.000
HBH C25 C23 H23 108.340 3.000
HBH C25 C23 O24 109.470 3.000
HBH C25 C23 C1 111.000 3.000
HBH H23 C23 O24 109.470 3.000
HBH H23 C23 C1 108.340 3.000
HBH O24 C23 C1 109.470 3.000
HBH C23 O24 H24 109.470 3.000
HBH C23 C1 H1 108.340 3.000
HBH C23 C1 N22 110.000 3.000
HBH C23 C1 C2 111.000 3.000
HBH H1 C1 N22 108.550 3.000
HBH H1 C1 C2 108.340 3.000
HBH N22 C1 C2 110.000 3.000
HBH C1 N22 H22 118.500 3.000
HBH C1 N22 C20 121.500 3.000
HBH H22 N22 C20 120.000 3.000
HBH N22 C20 O21 123.000 3.000
HBH N22 C20 C16 116.500 3.000
HBH O21 C20 C16 120.500 3.000
HBH C20 C16 H16 108.810 3.000
HBH C20 C16 C17 109.470 3.000
HBH C20 C16 N15 111.600 3.000
HBH H16 C16 C17 108.340 3.000
HBH H16 C16 N15 108.550 3.000
HBH C17 C16 N15 110.000 3.000
HBH C16 C17 H171 109.470 3.000
HBH C16 C17 H172 109.470 3.000
HBH C16 C17 C18 109.470 3.000
HBH H171 C17 H172 107.900 3.000
HBH H171 C17 C18 109.470 3.000
HBH H172 C17 C18 109.470 3.000
HBH C17 C18 N19 116.500 3.000
HBH C17 C18 O19 120.500 3.000
HBH N19 C18 O19 123.000 3.000
HBH C18 N19 H192 120.000 3.000
HBH C18 N19 H191 120.000 3.000
HBH H192 N19 H191 120.000 3.000
HBH C16 N15 H15 118.500 3.000
HBH C16 N15 C13 121.500 3.000
HBH H15 N15 C13 120.000 3.000
HBH N15 C13 O14 123.000 3.000
HBH N15 C13 C12 116.500 3.000
HBH O14 C13 C12 120.500 3.000
HBH C13 C12 H121 109.470 3.000
HBH C13 C12 H122 109.470 3.000
HBH C13 C12 C11 109.470 3.000
HBH H121 C12 H122 107.900 3.000
HBH H121 C12 C11 109.470 3.000
HBH H122 C12 C11 109.470 3.000
HBH C12 C11 H111 109.470 3.000
HBH C12 C11 H112 109.470 3.000
HBH C12 C11 C10 111.000 3.000
HBH H111 C11 H112 107.900 3.000
HBH H111 C11 C10 109.470 3.000
HBH H112 C11 C10 109.470 3.000
HBH C11 C10 H101 109.470 3.000
HBH C11 C10 H102 109.470 3.000
HBH C11 C10 O9 109.470 3.000
HBH H101 C10 H102 107.900 3.000
HBH H101 C10 O9 109.470 3.000
HBH H102 C10 O9 109.470 3.000
HBH C10 O9 C6 120.000 3.000
HBH O9 C6 C7 120.000 3.000
HBH O9 C6 C5 120.000 3.000
HBH C7 C6 C5 120.000 3.000
HBH C6 C7 H7 120.000 3.000
HBH C6 C7 C8 120.000 3.000
HBH H7 C7 C8 120.000 3.000
HBH C7 C8 H8 120.000 3.000
HBH C7 C8 C3 120.000 3.000
HBH H8 C8 C3 120.000 3.000
HBH C6 C5 H5 120.000 3.000
HBH C6 C5 C4 120.000 3.000
HBH H5 C5 C4 120.000 3.000
HBH C5 C4 H4 120.000 3.000
HBH C5 C4 C3 120.000 3.000
HBH H4 C4 C3 120.000 3.000
HBH C4 C3 C2 120.000 3.000
HBH C4 C3 C8 120.000 3.000
HBH C2 C3 C8 120.000 3.000
HBH C3 C2 H22A 109.470 3.000
HBH C3 C2 H21 109.470 3.000
HBH C3 C2 C1 109.470 3.000
HBH H22A C2 H21 107.900 3.000
HBH H22A C2 C1 109.470 3.000
HBH H21 C2 C1 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
HBH var_1 O34 S32 C35 C40 22.340 20.000 1
HBH CONST_1 S32 C35 C36 C37 180.000 0.000 0
HBH CONST_2 S32 C35 C40 C39 180.000 0.000 0
HBH CONST_3 C35 C40 C39 C38 0.000 0.000 0
HBH CONST_4 C40 C39 C38 C37 0.000 0.000 0
HBH CONST_5 C39 C38 C37 C36 0.000 0.000 0
HBH CONST_6 C38 C37 C36 C35 0.000 0.000 0
HBH var_2 O34 S32 N26 C25 157.410 20.000 1
HBH var_3 S32 N26 C27 C28 94.999 20.000 1
HBH var_4 N26 C27 C28 C29 -174.696 20.000 3
HBH var_5 C27 C28 C29 C30 174.963 20.000 3
HBH var_6 C28 C29 C31 H311 -60.013 20.000 3
HBH var_7 C28 C29 C30 H301 -179.993 20.000 3
HBH var_8 S32 N26 C25 C23 94.724 20.000 1
HBH var_9 N26 C25 C23 C1 -174.811 20.000 3
HBH var_10 C25 C23 O24 H24 60.007 20.000 1
HBH var_11 C25 C23 C1 N22 60.123 20.000 3
HBH var_12 C23 C1 C2 C3 -145.630 20.000 3
HBH var_13 C23 C1 N22 C20 -101.358 20.000 3
HBH CONST_7 C1 N22 C20 C16 180.000 0.000 0
HBH var_14 N22 C20 C16 N15 93.271 20.000 3
HBH var_15 C20 C16 C17 C18 175.651 20.000 3
HBH var_16 C16 C17 C18 O19 -0.032 20.000 3
HBH CONST_8 C17 C18 N19 H191 0.000 0.000 0
HBH var_17 C20 C16 N15 C13 -130.617 20.000 3
HBH CONST_9 C16 N15 C13 C12 180.000 0.000 0
HBH var_18 N15 C13 C12 C11 -121.935 20.000 3
HBH var_19 C13 C12 C11 C10 109.302 20.000 3
HBH var_20 C12 C11 C10 O9 -141.605 20.000 3
HBH var_21 C11 C10 O9 C6 85.670 20.000 1
HBH var_22 C10 O9 C6 C5 -128.380 20.000 1
HBH CONST_10 O9 C6 C7 C8 180.000 0.000 0
HBH CONST_11 C6 C7 C8 C3 0.000 0.000 0
HBH CONST_12 O9 C6 C5 C4 180.000 0.000 0
HBH CONST_13 C6 C5 C4 C3 0.000 0.000 0
HBH CONST_14 C5 C4 C3 C2 180.000 0.000 0
HBH CONST_15 C4 C3 C8 C7 0.000 0.000 0
HBH var_23 C4 C3 C2 C1 107.829 20.000 2
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
HBH chir_01 C1 C2 N22 C23 positiv
HBH chir_02 C16 C20 N15 C17 negativ
HBH chir_03 C23 C1 O24 C25 positiv
HBH chir_04 C29 C30 C31 C28 negativ
HBH chir_05 S32 N26 C35 O33 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
HBH plan-1 C3 0.020
HBH plan-1 C2 0.020
HBH plan-1 C8 0.020
HBH plan-1 C4 0.020
HBH plan-1 C7 0.020
HBH plan-1 C5 0.020
HBH plan-1 C6 0.020
HBH plan-1 H7 0.020
HBH plan-1 H8 0.020
HBH plan-1 H4 0.020
HBH plan-1 H5 0.020
HBH plan-1 O9 0.020
HBH plan-2 C13 0.020
HBH plan-2 C12 0.020
HBH plan-2 O14 0.020
HBH plan-2 N15 0.020
HBH plan-2 H15 0.020
HBH plan-3 C20 0.020
HBH plan-3 C16 0.020
HBH plan-3 O21 0.020
HBH plan-3 N22 0.020
HBH plan-3 H22 0.020
HBH plan-4 N26 0.020
HBH plan-4 C27 0.020
HBH plan-4 C25 0.020
HBH plan-4 S32 0.020
HBH plan-5 C35 0.020
HBH plan-5 S32 0.020
HBH plan-5 C36 0.020
HBH plan-5 C40 0.020
HBH plan-5 C37 0.020
HBH plan-5 C38 0.020
HBH plan-5 C39 0.020
HBH plan-5 H36 0.020
HBH plan-5 H37 0.020
HBH plan-5 H38 0.020
HBH plan-5 H39 0.020
HBH plan-5 H40 0.020
HBH plan-6 N15 0.020
HBH plan-6 C13 0.020
HBH plan-6 C16 0.020
HBH plan-6 H15 0.020
HBH plan-7 C18 0.020
HBH plan-7 C17 0.020
HBH plan-7 O19 0.020
HBH plan-7 N19 0.020
HBH plan-7 H192 0.020
HBH plan-7 H191 0.020
HBH plan-8 N19 0.020
HBH plan-8 C18 0.020
HBH plan-8 H191 0.020
HBH plan-8 H192 0.020
HBH plan-9 N22 0.020
HBH plan-9 C1 0.020
HBH plan-9 C20 0.020
HBH plan-9 H22 0.020
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