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
H01 H01 'PROTOPORPHYRIN IX 2,4-DISULFONIC ACI' non-polymer 76 46 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_H01
#
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
H01 O6 O OS 0.000 0.000 0.000 0.000
H01 S2 S ST 0.000 -0.901 -0.901 -0.628
H01 O5 O OS 0.000 -1.002 -2.274 -0.274
H01 O4 O OH1 0.000 -0.582 -0.863 -2.115
H01 HO4 H H 0.000 0.260 -1.199 -2.404
H01 C22 C CR5 0.000 -2.512 -0.216 -0.423
H01 C23 C CR5 0.000 -2.814 1.128 -0.204
H01 C16 C CH3 0.000 -1.821 2.258 -0.101
H01 H163 H H 0.000 -2.204 3.008 0.541
H01 H162 H H 0.000 -0.908 1.891 0.291
H01 H161 H H 0.000 -1.652 2.669 -1.062
H01 C24 C CR5 0.000 -4.192 1.238 -0.099
H01 N2 N NR15 0.000 -4.729 -0.021 -0.231
H01 HN2 H H 0.000 -5.740 -0.257 -0.174
H01 C21 C CR5 0.000 -3.709 -0.916 -0.450
H01 C15 C C1 0.000 -3.813 -2.356 -0.670
H01 H15 H H 0.000 -2.920 -2.910 -0.907
H01 C14 C CR5 0.000 -4.995 -3.023 -0.588
H01 C13 C CR5 0.000 -5.149 -4.420 -0.795
H01 C26 C CH3 0.000 -4.051 -5.381 -1.169
H01 H263 H H 0.000 -3.131 -5.038 -0.773
H01 H262 H H 0.000 -4.270 -6.339 -0.774
H01 H261 H H 0.000 -3.980 -5.443 -2.224
H01 C12 C CR5 0.000 -6.445 -4.739 -0.600
H01 S1 S ST 0.000 -7.141 -6.352 -0.735
H01 O2 O OS 0.000 -6.091 -7.207 -1.165
H01 O3 O OH1 0.000 -7.513 -6.801 0.670
H01 HO3 H H 0.000 -7.905 -7.660 0.780
H01 O1 O OS 0.000 -8.363 -6.204 -1.446
H01 N1 N NR15 0.000 -6.248 -2.500 -0.287
H01 HN1 H H 0.000 -6.468 -1.499 -0.109
H01 C25 C C1 0.000 -4.902 2.496 0.109
H01 H25 H H 0.000 -4.338 3.413 0.126
H01 C31 C CR5 0.000 -6.251 2.553 0.281
H01 C32 C CR5 0.000 -6.991 3.751 0.464
H01 C46 C CH3 0.000 -6.422 5.146 0.471
H01 H463 H H 0.000 -5.569 5.183 -0.156
H01 H462 H H 0.000 -7.151 5.827 0.114
H01 H461 H H 0.000 -6.146 5.411 1.458
H01 N3 N NR15 0.000 -7.149 1.492 0.321
H01 HN3 H H 0.000 -6.915 0.487 0.192
H01 C34 C CR5 0.000 -8.413 2.014 0.562
H01 C33 C CR5 0.000 -8.290 3.428 0.631
H01 C47 C CH2 0.000 -9.419 4.402 0.854
H01 H471 H H 0.000 -9.025 5.319 1.296
H01 H472 H H 0.000 -10.152 3.959 1.530
H01 C48 C CH2 0.000 -10.086 4.724 -0.485
H01 H481 H H 0.000 -10.478 3.805 -0.926
H01 H482 H H 0.000 -9.351 5.165 -1.161
H01 C49 C C 0.000 -11.215 5.697 -0.262
H01 O42 O OC -0.500 -11.898 6.096 -1.232
H01 O41 O OC -0.500 -11.469 6.107 0.892
H01 C35 C C1 0.000 -9.585 1.342 0.723
H01 H35 H H 0.000 -10.481 1.906 0.921
H01 C41 C CR5 0.000 -9.677 -0.113 0.637
H01 C42 C CR5 0.000 -10.831 -0.843 0.872
H01 C43 C CR5 0.000 -10.524 -2.191 0.677
H01 C36 C CH3 0.000 -11.477 -3.350 0.824
H01 H363 H H 0.000 -10.940 -4.212 1.128
H01 H362 H H 0.000 -12.209 -3.115 1.552
H01 H361 H H 0.000 -11.950 -3.539 -0.104
H01 C44 C CR5 0.000 -9.187 -2.271 0.323
H01 N4 N NR15 0.000 -8.674 -0.995 0.316
H01 HN4 H H 0.000 -7.689 -0.740 0.102
H01 C45 C C1 0.000 -8.486 -3.511 0.011
H01 H45 H H 0.000 -9.045 -4.431 0.000
H01 C11 C CR5 0.000 -7.153 -3.553 -0.267
H01 C37 C CH2 0.000 -12.173 -0.283 1.267
H01 H371 H H 0.000 -12.030 0.633 1.844
H01 H372 H H 0.000 -12.708 -1.015 1.876
H01 C38 C CH2 0.000 -12.986 0.027 0.009
H01 H381 H H 0.000 -13.128 -0.889 -0.568
H01 H382 H H 0.000 -12.450 0.759 -0.599
H01 C39 C C 0.000 -14.328 0.587 0.404
H01 O32 O OC -0.500 -15.156 0.910 -0.477
H01 O31 O OC -0.500 -14.616 0.728 1.613
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
H01 O6 n/a S2 START
H01 S2 O6 C22 .
H01 O5 S2 . .
H01 O4 S2 HO4 .
H01 HO4 O4 . .
H01 C22 S2 C23 .
H01 C23 C22 C24 .
H01 C16 C23 H161 .
H01 H163 C16 . .
H01 H162 C16 . .
H01 H161 C16 . .
H01 C24 C23 C25 .
H01 N2 C24 C21 .
H01 HN2 N2 . .
H01 C21 N2 C15 .
H01 C15 C21 C14 .
H01 H15 C15 . .
H01 C14 C15 N1 .
H01 C13 C14 C12 .
H01 C26 C13 H261 .
H01 H263 C26 . .
H01 H262 C26 . .
H01 H261 C26 . .
H01 C12 C13 S1 .
H01 S1 C12 O1 .
H01 O2 S1 . .
H01 O3 S1 HO3 .
H01 HO3 O3 . .
H01 O1 S1 . .
H01 N1 C14 HN1 .
H01 HN1 N1 . .
H01 C25 C24 C31 .
H01 H25 C25 . .
H01 C31 C25 N3 .
H01 C32 C31 C46 .
H01 C46 C32 H461 .
H01 H463 C46 . .
H01 H462 C46 . .
H01 H461 C46 . .
H01 N3 C31 C34 .
H01 HN3 N3 . .
H01 C34 N3 C35 .
H01 C33 C34 C47 .
H01 C47 C33 C48 .
H01 H471 C47 . .
H01 H472 C47 . .
H01 C48 C47 C49 .
H01 H481 C48 . .
H01 H482 C48 . .
H01 C49 C48 O41 .
H01 O42 C49 . .
H01 O41 C49 . .
H01 C35 C34 C41 .
H01 H35 C35 . .
H01 C41 C35 C42 .
H01 C42 C41 C37 .
H01 C43 C42 C44 .
H01 C36 C43 H361 .
H01 H363 C36 . .
H01 H362 C36 . .
H01 H361 C36 . .
H01 C44 C43 C45 .
H01 N4 C44 HN4 .
H01 HN4 N4 . .
H01 C45 C44 C11 .
H01 H45 C45 . .
H01 C11 C45 . .
H01 C37 C42 C38 .
H01 H371 C37 . .
H01 H372 C37 . .
H01 C38 C37 C39 .
H01 H381 C38 . .
H01 H382 C38 . .
H01 C39 C38 O31 .
H01 O32 C39 . .
H01 O31 C39 . END
H01 N1 C11 . ADD
H01 C11 C12 . ADD
H01 C21 C22 . ADD
H01 C33 C32 . ADD
H01 C41 N4 . 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
H01 N1 C11 single 1.340 0.020
H01 N1 C14 single 1.340 0.020
H01 HN1 N1 single 1.040 0.020
H01 C11 C45 double 1.483 0.020
H01 C11 C12 single 1.490 0.020
H01 S1 C12 single 1.645 0.020
H01 C12 C13 double 1.490 0.020
H01 O1 S1 double 1.436 0.020
H01 O2 S1 double 1.436 0.020
H01 C13 C14 single 1.490 0.020
H01 C26 C13 single 1.506 0.020
H01 C15 C21 single 1.483 0.020
H01 C14 C15 double 1.483 0.020
H01 H15 C15 single 1.077 0.020
H01 C16 C23 single 1.506 0.020
H01 H161 C16 single 1.059 0.020
H01 H162 C16 single 1.059 0.020
H01 H163 C16 single 1.059 0.020
H01 O3 S1 single 1.635 0.020
H01 HO3 O3 single 0.967 0.020
H01 O4 S2 single 1.635 0.020
H01 HO4 O4 single 0.967 0.020
H01 C21 N2 single 1.340 0.020
H01 C21 C22 double 1.490 0.020
H01 C23 C22 single 1.490 0.020
H01 C22 S2 single 1.645 0.020
H01 C24 C23 double 1.490 0.020
H01 C25 C24 single 1.483 0.020
H01 N2 C24 single 1.340 0.020
H01 C31 C25 double 1.483 0.020
H01 H25 C25 single 1.077 0.020
H01 H261 C26 single 1.059 0.020
H01 H262 C26 single 1.059 0.020
H01 H263 C26 single 1.059 0.020
H01 O41 C49 deloc 1.250 0.020
H01 O42 C49 deloc 1.250 0.020
H01 C49 C48 single 1.510 0.020
H01 C48 C47 single 1.524 0.020
H01 H481 C48 single 1.092 0.020
H01 H482 C48 single 1.092 0.020
H01 C47 C33 single 1.510 0.020
H01 H471 C47 single 1.092 0.020
H01 H472 C47 single 1.092 0.020
H01 C33 C32 double 1.490 0.020
H01 C33 C34 single 1.490 0.020
H01 C46 C32 single 1.506 0.020
H01 C32 C31 single 1.490 0.020
H01 H461 C46 single 1.059 0.020
H01 H462 C46 single 1.059 0.020
H01 H463 C46 single 1.059 0.020
H01 N3 C31 single 1.340 0.020
H01 C34 N3 single 1.340 0.020
H01 HN3 N3 single 1.040 0.020
H01 C35 C34 double 1.483 0.020
H01 C41 C35 single 1.483 0.020
H01 H35 C35 single 1.077 0.020
H01 C42 C41 double 1.490 0.020
H01 C41 N4 single 1.340 0.020
H01 N4 C44 single 1.340 0.020
H01 HN4 N4 single 1.040 0.020
H01 C37 C42 single 1.510 0.020
H01 C43 C42 single 1.490 0.020
H01 C38 C37 single 1.524 0.020
H01 H371 C37 single 1.092 0.020
H01 H372 C37 single 1.092 0.020
H01 C39 C38 single 1.510 0.020
H01 H381 C38 single 1.092 0.020
H01 H382 C38 single 1.092 0.020
H01 O31 C39 deloc 1.250 0.020
H01 O32 C39 deloc 1.250 0.020
H01 C36 C43 single 1.506 0.020
H01 C44 C43 double 1.490 0.020
H01 H361 C36 single 1.059 0.020
H01 H362 C36 single 1.059 0.020
H01 H363 C36 single 1.059 0.020
H01 C45 C44 single 1.483 0.020
H01 H45 C45 single 1.077 0.020
H01 HN2 N2 single 1.040 0.020
H01 S2 O6 double 1.436 0.020
H01 O5 S2 double 1.436 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
H01 O6 S2 O5 109.500 3.000
H01 O6 S2 O4 109.500 3.000
H01 O6 S2 C22 109.500 3.000
H01 O5 S2 O4 109.500 3.000
H01 O5 S2 C22 109.500 3.000
H01 O4 S2 C22 109.500 3.000
H01 S2 O4 HO4 120.000 3.000
H01 S2 C22 C23 108.000 3.000
H01 S2 C22 C21 108.000 3.000
H01 C23 C22 C21 108.000 3.000
H01 C22 C23 C16 126.000 3.000
H01 C22 C23 C24 108.000 3.000
H01 C16 C23 C24 126.000 3.000
H01 C23 C16 H163 109.470 3.000
H01 C23 C16 H162 109.470 3.000
H01 C23 C16 H161 109.470 3.000
H01 H163 C16 H162 109.470 3.000
H01 H163 C16 H161 109.470 3.000
H01 H162 C16 H161 109.470 3.000
H01 C23 C24 N2 108.000 3.000
H01 C23 C24 C25 117.000 3.000
H01 N2 C24 C25 108.000 3.000
H01 C24 N2 HN2 126.000 3.000
H01 C24 N2 C21 108.000 3.000
H01 HN2 N2 C21 126.000 3.000
H01 N2 C21 C15 108.000 3.000
H01 N2 C21 C22 108.000 3.000
H01 C15 C21 C22 117.000 3.000
H01 C21 C15 H15 120.000 3.000
H01 C21 C15 C14 120.000 3.000
H01 H15 C15 C14 120.000 3.000
H01 C15 C14 C13 117.000 3.000
H01 C15 C14 N1 108.000 3.000
H01 C13 C14 N1 108.000 3.000
H01 C14 C13 C26 126.000 3.000
H01 C14 C13 C12 108.000 3.000
H01 C26 C13 C12 126.000 3.000
H01 C13 C26 H263 109.470 3.000
H01 C13 C26 H262 109.470 3.000
H01 C13 C26 H261 109.470 3.000
H01 H263 C26 H262 109.470 3.000
H01 H263 C26 H261 109.470 3.000
H01 H262 C26 H261 109.470 3.000
H01 C13 C12 S1 108.000 3.000
H01 C13 C12 C11 108.000 3.000
H01 S1 C12 C11 108.000 3.000
H01 C12 S1 O3 109.500 3.000
H01 C12 S1 O2 109.500 3.000
H01 C12 S1 O1 109.500 3.000
H01 O3 S1 O2 109.500 3.000
H01 O3 S1 O1 109.500 3.000
H01 O2 S1 O1 109.500 3.000
H01 S1 O3 HO3 120.000 3.000
H01 C14 N1 HN1 126.000 3.000
H01 C14 N1 C11 108.000 3.000
H01 HN1 N1 C11 126.000 3.000
H01 C24 C25 H25 120.000 3.000
H01 C24 C25 C31 120.000 3.000
H01 H25 C25 C31 120.000 3.000
H01 C25 C31 C32 117.000 3.000
H01 C25 C31 N3 108.000 3.000
H01 C32 C31 N3 108.000 3.000
H01 C31 C32 C46 126.000 3.000
H01 C31 C32 C33 108.000 3.000
H01 C46 C32 C33 126.000 3.000
H01 C32 C46 H463 109.470 3.000
H01 C32 C46 H462 109.470 3.000
H01 C32 C46 H461 109.470 3.000
H01 H463 C46 H462 109.470 3.000
H01 H463 C46 H461 109.470 3.000
H01 H462 C46 H461 109.470 3.000
H01 C31 N3 HN3 126.000 3.000
H01 C31 N3 C34 108.000 3.000
H01 HN3 N3 C34 126.000 3.000
H01 N3 C34 C33 108.000 3.000
H01 N3 C34 C35 108.000 3.000
H01 C33 C34 C35 117.000 3.000
H01 C34 C33 C47 126.000 3.000
H01 C34 C33 C32 108.000 3.000
H01 C47 C33 C32 126.000 3.000
H01 C33 C47 H471 109.470 3.000
H01 C33 C47 H472 109.470 3.000
H01 C33 C47 C48 109.470 3.000
H01 H471 C47 H472 107.900 3.000
H01 H471 C47 C48 109.470 3.000
H01 H472 C47 C48 109.470 3.000
H01 C47 C48 H481 109.470 3.000
H01 C47 C48 H482 109.470 3.000
H01 C47 C48 C49 109.470 3.000
H01 H481 C48 H482 107.900 3.000
H01 H481 C48 C49 109.470 3.000
H01 H482 C48 C49 109.470 3.000
H01 C48 C49 O42 118.500 3.000
H01 C48 C49 O41 118.500 3.000
H01 O42 C49 O41 123.000 3.000
H01 C34 C35 H35 120.000 3.000
H01 C34 C35 C41 120.000 3.000
H01 H35 C35 C41 120.000 3.000
H01 C35 C41 C42 117.000 3.000
H01 C35 C41 N4 108.000 3.000
H01 C42 C41 N4 108.000 3.000
H01 C41 C42 C43 108.000 3.000
H01 C41 C42 C37 126.000 3.000
H01 C43 C42 C37 126.000 3.000
H01 C42 C43 C36 126.000 3.000
H01 C42 C43 C44 108.000 3.000
H01 C36 C43 C44 126.000 3.000
H01 C43 C36 H363 109.470 3.000
H01 C43 C36 H362 109.470 3.000
H01 C43 C36 H361 109.470 3.000
H01 H363 C36 H362 109.470 3.000
H01 H363 C36 H361 109.470 3.000
H01 H362 C36 H361 109.470 3.000
H01 C43 C44 N4 108.000 3.000
H01 C43 C44 C45 117.000 3.000
H01 N4 C44 C45 108.000 3.000
H01 C44 N4 HN4 126.000 3.000
H01 C44 N4 C41 108.000 3.000
H01 HN4 N4 C41 126.000 3.000
H01 C44 C45 H45 120.000 3.000
H01 C44 C45 C11 120.000 3.000
H01 H45 C45 C11 120.000 3.000
H01 C45 C11 N1 108.000 3.000
H01 C45 C11 C12 117.000 3.000
H01 N1 C11 C12 108.000 3.000
H01 C42 C37 H371 109.470 3.000
H01 C42 C37 H372 109.470 3.000
H01 C42 C37 C38 109.470 3.000
H01 H371 C37 H372 107.900 3.000
H01 H371 C37 C38 109.470 3.000
H01 H372 C37 C38 109.470 3.000
H01 C37 C38 H381 109.470 3.000
H01 C37 C38 H382 109.470 3.000
H01 C37 C38 C39 109.470 3.000
H01 H381 C38 H382 107.900 3.000
H01 H381 C38 C39 109.470 3.000
H01 H382 C38 C39 109.470 3.000
H01 C38 C39 O32 118.500 3.000
H01 C38 C39 O31 118.500 3.000
H01 O32 C39 O31 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
H01 var_1 O6 S2 O4 HO4 66.458 20.000 1
H01 var_2 O6 S2 C22 C23 23.570 20.000 1
H01 CONST_1 S2 C22 C23 C24 180.000 0.000 0
H01 var_3 C22 C23 C16 H161 89.999 20.000 1
H01 CONST_2 C22 C23 C24 C25 180.000 0.000 0
H01 CONST_3 C23 C24 N2 C21 0.000 0.000 0
H01 CONST_4 C24 N2 C21 C15 180.000 0.000 0
H01 CONST_5 N2 C21 C22 S2 180.000 0.000 0
H01 var_4 N2 C21 C15 C14 -4.808 20.000 1
H01 var_5 C21 C15 C14 N1 -0.560 20.000 1
H01 CONST_6 C15 C14 C13 C12 180.000 0.000 0
H01 var_6 C14 C13 C26 H261 -90.017 20.000 1
H01 CONST_7 C14 C13 C12 S1 180.000 0.000 0
H01 var_7 C13 C12 S1 O1 -136.476 20.000 1
H01 var_8 C12 S1 O3 HO3 -179.959 20.000 1
H01 CONST_8 C15 C14 N1 C11 180.000 0.000 0
H01 CONST_9 C14 N1 C11 C45 180.000 0.000 0
H01 var_9 C23 C24 C25 C31 -176.206 20.000 1
H01 CONST_10 C24 C25 C31 N3 1.519 0.000 0
H01 CONST_11 C25 C31 C32 C46 0.000 0.000 0
H01 var_10 C31 C32 C46 H461 -90.014 20.000 1
H01 CONST_12 C25 C31 N3 C34 180.000 0.000 0
H01 CONST_13 C31 N3 C34 C35 180.000 0.000 0
H01 CONST_14 N3 C34 C33 C47 180.000 0.000 0
H01 CONST_15 C34 C33 C32 C31 0.000 0.000 0
H01 var_11 C34 C33 C47 C48 -85.041 20.000 2
H01 var_12 C33 C47 C48 C49 180.000 20.000 3
H01 var_13 C47 C48 C49 O41 -0.003 20.000 3
H01 CONST_16 N3 C34 C35 C41 -1.031 0.000 0
H01 var_14 C34 C35 C41 C42 175.943 20.000 1
H01 CONST_17 C35 C41 N4 C44 180.000 0.000 0
H01 CONST_18 C35 C41 C42 C37 0.000 0.000 0
H01 CONST_19 C41 C42 C43 C44 0.000 0.000 0
H01 var_15 C42 C43 C36 H361 89.991 20.000 1
H01 CONST_20 C42 C43 C44 C45 180.000 0.000 0
H01 CONST_21 C43 C44 N4 C41 0.000 0.000 0
H01 var_16 C43 C44 C45 C11 -176.599 20.000 1
H01 CONST_22 C44 C45 C11 N1 1.075 0.000 0
H01 CONST_23 C45 C11 C12 C13 180.000 0.000 0
H01 var_17 C41 C42 C37 C38 89.904 20.000 2
H01 var_18 C42 C37 C38 C39 179.992 20.000 3
H01 var_19 C37 C38 C39 O31 0.005 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
H01 chir_01 S1 C12 O1 O2 negativ
H01 chir_02 S2 O4 C22 O5 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
H01 plan-1 N1 0.020
H01 plan-1 C11 0.020
H01 plan-1 C14 0.020
H01 plan-1 HN1 0.020
H01 plan-1 C12 0.020
H01 plan-1 C13 0.020
H01 plan-1 C45 0.020
H01 plan-1 S1 0.020
H01 plan-1 C26 0.020
H01 plan-1 C15 0.020
H01 plan-1 C44 0.020
H01 plan-1 H45 0.020
H01 plan-1 H15 0.020
H01 plan-2 C15 0.020
H01 plan-2 C14 0.020
H01 plan-2 C21 0.020
H01 plan-2 H15 0.020
H01 plan-3 C21 0.020
H01 plan-3 C15 0.020
H01 plan-3 C22 0.020
H01 plan-3 N2 0.020
H01 plan-3 C23 0.020
H01 plan-3 C24 0.020
H01 plan-3 S2 0.020
H01 plan-3 C16 0.020
H01 plan-3 C25 0.020
H01 plan-3 HN2 0.020
H01 plan-3 H15 0.020
H01 plan-3 H25 0.020
H01 plan-4 C25 0.020
H01 plan-4 C24 0.020
H01 plan-4 C31 0.020
H01 plan-4 H25 0.020
H01 plan-4 C32 0.020
H01 plan-4 N3 0.020
H01 plan-4 C34 0.020
H01 plan-4 HN3 0.020
H01 plan-4 C33 0.020
H01 plan-4 C35 0.020
H01 plan-4 C41 0.020
H01 plan-4 H35 0.020
H01 plan-4 C47 0.020
H01 plan-4 C46 0.020
H01 plan-5 C49 0.020
H01 plan-5 O41 0.020
H01 plan-5 O42 0.020
H01 plan-5 C48 0.020
H01 plan-6 C41 0.020
H01 plan-6 C35 0.020
H01 plan-6 N4 0.020
H01 plan-6 C42 0.020
H01 plan-6 C43 0.020
H01 plan-6 C44 0.020
H01 plan-6 HN4 0.020
H01 plan-6 C37 0.020
H01 plan-6 C36 0.020
H01 plan-6 C45 0.020
H01 plan-6 H35 0.020
H01 plan-6 H45 0.020
H01 plan-7 C39 0.020
H01 plan-7 C38 0.020
H01 plan-7 O32 0.020
H01 plan-7 O31 0.020
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