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
MCJ MCJ 'N-[(2,3-dihydroxyphenyl)carbonyl]-O-' non-polymer 77 49 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MCJ
#
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
MCJ O41 O O 0.000 0.000 0.000 0.000
MCJ C40 C C 0.000 -0.437 -0.664 0.920
MCJ C42 C CR6 0.000 0.488 -1.271 1.895
MCJ C47 C CR16 0.000 -0.012 -2.031 2.957
MCJ H47 H H 0.000 -1.080 -2.172 3.067
MCJ C46 C CR16 0.000 0.855 -2.601 3.863
MCJ H46 H H 0.000 0.466 -3.196 4.680
MCJ C45 C CR16 0.000 2.222 -2.418 3.736
MCJ H45 H H 0.000 2.896 -2.867 4.455
MCJ C44 C CR6 0.000 2.731 -1.663 2.692
MCJ O49 O OH1 0.000 4.076 -1.488 2.572
MCJ HO49 H H 0.000 4.342 -0.697 3.059
MCJ C43 C CR6 0.000 1.869 -1.086 1.766
MCJ O48 O OH1 0.000 2.365 -0.346 0.741
MCJ HO48 H H 0.000 2.429 0.579 1.014
MCJ N37 N NH1 0.000 -1.767 -0.844 1.048
MCJ HN37 H H 0.000 -2.130 -1.396 1.813
MCJ C36 C CH1 0.000 -2.684 -0.241 0.079
MCJ H36 H H 0.000 -2.288 0.732 -0.244
MCJ C38 C CH2 0.000 -2.824 -1.163 -1.134
MCJ H38 H H 0.000 -1.835 -1.374 -1.546
MCJ H38A H H 0.000 -3.437 -0.673 -1.894
MCJ O39 O OH1 0.000 -3.447 -2.385 -0.734
MCJ HO39 H H 0.000 -3.535 -2.968 -1.500
MCJ C34 C C 0.000 -4.035 -0.046 0.720
MCJ O35 O O -0.500 -4.218 -0.390 1.909
MCJ O33 O O2 -0.500 -4.972 0.458 0.063
MCJ C32 C CH2 0.000 -6.313 0.653 0.697
MCJ H32 H H 0.000 -6.181 1.299 1.567
MCJ H32A H H 0.000 -6.674 -0.325 1.023
MCJ C22 C CH1 0.000 -7.328 1.281 -0.259
MCJ H22 H H 0.000 -7.393 0.677 -1.174
MCJ N1 N NH1 0.000 -6.902 2.641 -0.600
MCJ HN1 H H 0.000 -6.720 2.886 -1.563
MCJ C19 C C 0.000 -6.752 3.565 0.369
MCJ O7 O O 0.000 -6.972 3.270 1.529
MCJ C16 C CR6 0.000 -6.322 4.933 0.025
MCJ C13 C CR16 0.000 -6.068 5.275 -1.306
MCJ H13 H H 0.000 -6.187 4.535 -2.088
MCJ C10 C CR16 0.000 -5.665 6.554 -1.624
MCJ H10 H H 0.000 -5.469 6.817 -2.656
MCJ C7 C CR16 0.000 -5.511 7.506 -0.629
MCJ H7 H H 0.000 -5.194 8.509 -0.888
MCJ C4 C CR6 0.000 -5.758 7.183 0.693
MCJ O4 O OH1 0.000 -5.604 8.122 1.664
MCJ H29 H H 0.000 -4.696 8.096 1.995
MCJ C1 C CR6 0.000 -6.165 5.894 1.030
MCJ O1 O OH1 0.000 -6.404 5.572 2.327
MCJ H28 H H 0.000 -5.588 5.250 2.733
MCJ C25 C C 0.000 -8.680 1.332 0.407
MCJ O10 O O -0.500 -9.084 2.399 0.921
MCJ O15 O O2 -0.500 -9.397 0.308 0.446
MCJ C30 C CH2 0.000 -10.738 0.356 1.106
MCJ H30 H H 0.000 -11.336 1.115 0.596
MCJ H30A H H 0.000 -10.589 0.651 2.146
MCJ C24 C CH1 0.000 -11.467 -0.988 1.054
MCJ H24 H H 0.000 -12.401 -0.921 1.628
MCJ C27 C C 0.000 -10.588 -2.059 1.648
MCJ O14 O OC -0.500 -10.207 -1.968 2.837
MCJ O12 O OC -0.500 -10.240 -3.039 0.954
MCJ N3 N NH1 0.000 -11.772 -1.325 -0.339
MCJ HN3 H H 0.000 -11.211 -0.941 -1.086
MCJ C21 C C 0.000 -12.802 -2.147 -0.623
MCJ O9 O O 0.000 -13.477 -2.609 0.276
MCJ C18 C CR6 0.000 -13.110 -2.486 -2.025
MCJ C3 C CR6 0.000 -14.178 -3.339 -2.325
MCJ O3 O OH1 0.000 -14.940 -3.855 -1.327
MCJ HO3 H H 0.000 -14.564 -4.697 -1.039
MCJ C15 C CR16 0.000 -12.330 -1.965 -3.062
MCJ H15 H H 0.000 -11.497 -1.310 -2.836
MCJ C12 C CR16 0.000 -12.619 -2.283 -4.371
MCJ H12 H H 0.000 -12.015 -1.875 -5.171
MCJ C9 C CR16 0.000 -13.681 -3.123 -4.667
MCJ H9 H H 0.000 -13.902 -3.367 -5.698
MCJ C6 C CR6 0.000 -14.459 -3.652 -3.652
MCJ O6 O OH1 0.000 -15.500 -4.474 -3.951
MCJ HO6 H H 0.000 -16.301 -3.948 -4.074
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
MCJ O41 n/a C40 START
MCJ C40 O41 N37 .
MCJ C42 C40 C47 .
MCJ C47 C42 C46 .
MCJ H47 C47 . .
MCJ C46 C47 C45 .
MCJ H46 C46 . .
MCJ C45 C46 C44 .
MCJ H45 C45 . .
MCJ C44 C45 C43 .
MCJ O49 C44 HO49 .
MCJ HO49 O49 . .
MCJ C43 C44 O48 .
MCJ O48 C43 HO48 .
MCJ HO48 O48 . .
MCJ N37 C40 C36 .
MCJ HN37 N37 . .
MCJ C36 N37 C34 .
MCJ H36 C36 . .
MCJ C38 C36 O39 .
MCJ H38 C38 . .
MCJ H38A C38 . .
MCJ O39 C38 HO39 .
MCJ HO39 O39 . .
MCJ C34 C36 O33 .
MCJ O35 C34 . .
MCJ O33 C34 C32 .
MCJ C32 O33 C22 .
MCJ H32 C32 . .
MCJ H32A C32 . .
MCJ C22 C32 C25 .
MCJ H22 C22 . .
MCJ N1 C22 C19 .
MCJ HN1 N1 . .
MCJ C19 N1 C16 .
MCJ O7 C19 . .
MCJ C16 C19 C1 .
MCJ C13 C16 C10 .
MCJ H13 C13 . .
MCJ C10 C13 C7 .
MCJ H10 C10 . .
MCJ C7 C10 C4 .
MCJ H7 C7 . .
MCJ C4 C7 O4 .
MCJ O4 C4 H29 .
MCJ H29 O4 . .
MCJ C1 C16 O1 .
MCJ O1 C1 H28 .
MCJ H28 O1 . .
MCJ C25 C22 O15 .
MCJ O10 C25 . .
MCJ O15 C25 C30 .
MCJ C30 O15 C24 .
MCJ H30 C30 . .
MCJ H30A C30 . .
MCJ C24 C30 N3 .
MCJ H24 C24 . .
MCJ C27 C24 O12 .
MCJ O14 C27 . .
MCJ O12 C27 . .
MCJ N3 C24 C21 .
MCJ HN3 N3 . .
MCJ C21 N3 C18 .
MCJ O9 C21 . .
MCJ C18 C21 C15 .
MCJ C3 C18 O3 .
MCJ O3 C3 HO3 .
MCJ HO3 O3 . .
MCJ C15 C18 C12 .
MCJ H15 C15 . .
MCJ C12 C15 C9 .
MCJ H12 C12 . .
MCJ C9 C12 C6 .
MCJ H9 C9 . .
MCJ C6 C9 O6 .
MCJ O6 C6 HO6 .
MCJ HO6 O6 . END
MCJ C1 C4 . ADD
MCJ C3 C6 . ADD
MCJ C42 C43 . 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
MCJ C1 C16 double 1.487 0.020
MCJ C1 C4 single 1.487 0.020
MCJ C19 N1 single 1.330 0.020
MCJ HN1 N1 single 1.010 0.020
MCJ O1 C1 single 1.362 0.020
MCJ C3 C6 single 1.487 0.020
MCJ C21 N3 single 1.330 0.020
MCJ HN3 N3 single 1.010 0.020
MCJ O3 C3 single 1.362 0.020
MCJ HO3 O3 single 0.967 0.020
MCJ C4 C7 double 1.390 0.020
MCJ O4 C4 single 1.362 0.020
MCJ O6 C6 single 1.362 0.020
MCJ C6 C9 double 1.390 0.020
MCJ HO6 O6 single 0.967 0.020
MCJ C7 C10 single 1.390 0.020
MCJ H7 C7 single 1.083 0.020
MCJ H9 C9 single 1.083 0.020
MCJ O9 C21 double 1.220 0.020
MCJ H10 C10 single 1.083 0.020
MCJ O10 C25 deloc 1.220 0.020
MCJ C9 C12 single 1.390 0.020
MCJ H12 C12 single 1.083 0.020
MCJ O12 C27 deloc 1.250 0.020
MCJ C10 C13 double 1.390 0.020
MCJ H13 C13 single 1.083 0.020
MCJ C12 C15 double 1.390 0.020
MCJ H15 C15 single 1.083 0.020
MCJ O15 C25 deloc 1.454 0.020
MCJ C13 C16 single 1.390 0.020
MCJ C3 C18 double 1.487 0.020
MCJ C15 C18 single 1.390 0.020
MCJ O7 C19 double 1.220 0.020
MCJ C16 C19 single 1.500 0.020
MCJ C18 C21 single 1.500 0.020
MCJ N1 C22 single 1.450 0.020
MCJ H22 C22 single 1.099 0.020
MCJ N3 C24 single 1.450 0.020
MCJ H24 C24 single 1.099 0.020
MCJ C25 C22 single 1.500 0.020
MCJ O14 C27 deloc 1.250 0.020
MCJ C27 C24 single 1.500 0.020
MCJ C30 O15 single 1.426 0.020
MCJ C24 C30 single 1.524 0.020
MCJ H30 C30 single 1.092 0.020
MCJ H30A C30 single 1.092 0.020
MCJ C22 C32 single 1.524 0.020
MCJ H32 C32 single 1.092 0.020
MCJ H32A C32 single 1.092 0.020
MCJ C32 O33 single 1.426 0.020
MCJ O33 C34 deloc 1.454 0.020
MCJ O35 C34 deloc 1.220 0.020
MCJ C34 C36 single 1.500 0.020
MCJ C36 N37 single 1.450 0.020
MCJ H36 C36 single 1.099 0.020
MCJ HN37 N37 single 1.010 0.020
MCJ C38 C36 single 1.524 0.020
MCJ H38 C38 single 1.092 0.020
MCJ H38A C38 single 1.092 0.020
MCJ O39 C38 single 1.432 0.020
MCJ HO39 O39 single 0.967 0.020
MCJ N37 C40 single 1.330 0.020
MCJ C42 C40 single 1.500 0.020
MCJ C40 O41 double 1.220 0.020
MCJ C42 C43 single 1.487 0.020
MCJ C43 C44 double 1.487 0.020
MCJ O48 C43 single 1.362 0.020
MCJ O49 C44 single 1.362 0.020
MCJ C44 C45 single 1.390 0.020
MCJ H45 C45 single 1.083 0.020
MCJ C45 C46 double 1.390 0.020
MCJ H46 C46 single 1.083 0.020
MCJ C47 C42 double 1.390 0.020
MCJ C46 C47 single 1.390 0.020
MCJ H47 C47 single 1.083 0.020
MCJ HO48 O48 single 0.967 0.020
MCJ HO49 O49 single 0.967 0.020
MCJ H28 O1 single 0.967 0.020
MCJ H29 O4 single 0.967 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
MCJ O41 C40 C42 120.500 3.000
MCJ O41 C40 N37 123.000 3.000
MCJ C42 C40 N37 120.000 3.000
MCJ C40 C42 C47 120.000 3.000
MCJ C40 C42 C43 120.000 3.000
MCJ C47 C42 C43 120.000 3.000
MCJ C42 C47 H47 120.000 3.000
MCJ C42 C47 C46 120.000 3.000
MCJ H47 C47 C46 120.000 3.000
MCJ C47 C46 H46 120.000 3.000
MCJ C47 C46 C45 120.000 3.000
MCJ H46 C46 C45 120.000 3.000
MCJ C46 C45 H45 120.000 3.000
MCJ C46 C45 C44 120.000 3.000
MCJ H45 C45 C44 120.000 3.000
MCJ C45 C44 O49 120.000 3.000
MCJ C45 C44 C43 120.000 3.000
MCJ O49 C44 C43 120.000 3.000
MCJ C44 O49 HO49 109.470 3.000
MCJ C44 C43 O48 120.000 3.000
MCJ C44 C43 C42 120.000 3.000
MCJ O48 C43 C42 120.000 3.000
MCJ C43 O48 HO48 109.470 3.000
MCJ C40 N37 HN37 120.000 3.000
MCJ C40 N37 C36 121.500 3.000
MCJ HN37 N37 C36 118.500 3.000
MCJ N37 C36 H36 108.550 3.000
MCJ N37 C36 C38 110.000 3.000
MCJ N37 C36 C34 111.600 3.000
MCJ H36 C36 C38 108.340 3.000
MCJ H36 C36 C34 108.810 3.000
MCJ C38 C36 C34 109.470 3.000
MCJ C36 C38 H38 109.470 3.000
MCJ C36 C38 H38A 109.470 3.000
MCJ C36 C38 O39 109.470 3.000
MCJ H38 C38 H38A 107.900 3.000
MCJ H38 C38 O39 109.470 3.000
MCJ H38A C38 O39 109.470 3.000
MCJ C38 O39 HO39 109.470 3.000
MCJ C36 C34 O35 120.500 3.000
MCJ C36 C34 O33 120.000 3.000
MCJ O35 C34 O33 119.000 3.000
MCJ C34 O33 C32 120.000 3.000
MCJ O33 C32 H32 109.470 3.000
MCJ O33 C32 H32A 109.470 3.000
MCJ O33 C32 C22 109.470 3.000
MCJ H32 C32 H32A 107.900 3.000
MCJ H32 C32 C22 109.470 3.000
MCJ H32A C32 C22 109.470 3.000
MCJ C32 C22 H22 108.340 3.000
MCJ C32 C22 N1 110.000 3.000
MCJ C32 C22 C25 109.470 3.000
MCJ H22 C22 N1 108.550 3.000
MCJ H22 C22 C25 108.810 3.000
MCJ N1 C22 C25 111.600 3.000
MCJ C22 N1 HN1 118.500 3.000
MCJ C22 N1 C19 121.500 3.000
MCJ HN1 N1 C19 120.000 3.000
MCJ N1 C19 O7 123.000 3.000
MCJ N1 C19 C16 120.000 3.000
MCJ O7 C19 C16 120.500 3.000
MCJ C19 C16 C13 120.000 3.000
MCJ C19 C16 C1 120.000 3.000
MCJ C13 C16 C1 120.000 3.000
MCJ C16 C13 H13 120.000 3.000
MCJ C16 C13 C10 120.000 3.000
MCJ H13 C13 C10 120.000 3.000
MCJ C13 C10 H10 120.000 3.000
MCJ C13 C10 C7 120.000 3.000
MCJ H10 C10 C7 120.000 3.000
MCJ C10 C7 H7 120.000 3.000
MCJ C10 C7 C4 120.000 3.000
MCJ H7 C7 C4 120.000 3.000
MCJ C7 C4 O4 120.000 3.000
MCJ C7 C4 C1 120.000 3.000
MCJ O4 C4 C1 120.000 3.000
MCJ C4 O4 H29 109.470 3.000
MCJ C16 C1 O1 120.000 3.000
MCJ C16 C1 C4 120.000 3.000
MCJ O1 C1 C4 120.000 3.000
MCJ C1 O1 H28 109.470 3.000
MCJ C22 C25 O10 120.500 3.000
MCJ C22 C25 O15 120.000 3.000
MCJ O10 C25 O15 119.000 3.000
MCJ C25 O15 C30 120.000 3.000
MCJ O15 C30 H30 109.470 3.000
MCJ O15 C30 H30A 109.470 3.000
MCJ O15 C30 C24 109.470 3.000
MCJ H30 C30 H30A 107.900 3.000
MCJ H30 C30 C24 109.470 3.000
MCJ H30A C30 C24 109.470 3.000
MCJ C30 C24 H24 108.340 3.000
MCJ C30 C24 C27 109.470 3.000
MCJ C30 C24 N3 110.000 3.000
MCJ H24 C24 C27 108.810 3.000
MCJ H24 C24 N3 108.550 3.000
MCJ C27 C24 N3 111.600 3.000
MCJ C24 C27 O14 118.500 3.000
MCJ C24 C27 O12 118.500 3.000
MCJ O14 C27 O12 123.000 3.000
MCJ C24 N3 HN3 118.500 3.000
MCJ C24 N3 C21 121.500 3.000
MCJ HN3 N3 C21 120.000 3.000
MCJ N3 C21 O9 123.000 3.000
MCJ N3 C21 C18 120.000 3.000
MCJ O9 C21 C18 120.500 3.000
MCJ C21 C18 C3 120.000 3.000
MCJ C21 C18 C15 120.000 3.000
MCJ C3 C18 C15 120.000 3.000
MCJ C18 C3 O3 120.000 3.000
MCJ C18 C3 C6 120.000 3.000
MCJ O3 C3 C6 120.000 3.000
MCJ C3 O3 HO3 109.470 3.000
MCJ C18 C15 H15 120.000 3.000
MCJ C18 C15 C12 120.000 3.000
MCJ H15 C15 C12 120.000 3.000
MCJ C15 C12 H12 120.000 3.000
MCJ C15 C12 C9 120.000 3.000
MCJ H12 C12 C9 120.000 3.000
MCJ C12 C9 H9 120.000 3.000
MCJ C12 C9 C6 120.000 3.000
MCJ H9 C9 C6 120.000 3.000
MCJ C9 C6 O6 120.000 3.000
MCJ C9 C6 C3 120.000 3.000
MCJ O6 C6 C3 120.000 3.000
MCJ C6 O6 HO6 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
MCJ var_1 O41 C40 C42 C47 179.769 20.000 1
MCJ CONST_1 C40 C42 C43 C44 180.000 0.000 0
MCJ CONST_2 C40 C42 C47 C46 180.000 0.000 0
MCJ CONST_3 C42 C47 C46 C45 0.000 0.000 0
MCJ CONST_4 C47 C46 C45 C44 0.000 0.000 0
MCJ CONST_5 C46 C45 C44 C43 0.000 0.000 0
MCJ var_2 C45 C44 O49 HO49 -90.085 20.000 1
MCJ CONST_6 C45 C44 C43 O48 180.000 0.000 0
MCJ var_3 C44 C43 O48 HO48 -90.009 20.000 1
MCJ CONST_7 O41 C40 N37 C36 0.000 0.000 0
MCJ var_4 C40 N37 C36 C34 -155.033 20.000 3
MCJ var_5 N37 C36 C38 O39 64.964 20.000 3
MCJ var_6 C36 C38 O39 HO39 -180.000 20.000 1
MCJ var_7 N37 C36 C34 O33 -179.990 20.000 3
MCJ var_8 C36 C34 O33 C32 -179.982 20.000 1
MCJ var_9 C34 O33 C32 C22 179.985 20.000 1
MCJ var_10 O33 C32 C22 C25 174.991 20.000 3
MCJ var_11 C32 C22 N1 C19 -59.905 20.000 3
MCJ CONST_8 C22 N1 C19 C16 180.000 0.000 0
MCJ var_12 N1 C19 C16 C1 179.991 20.000 1
MCJ CONST_9 C19 C16 C13 C10 180.000 0.000 0
MCJ CONST_10 C16 C13 C10 C7 0.000 0.000 0
MCJ CONST_11 C13 C10 C7 C4 0.000 0.000 0
MCJ CONST_12 C10 C7 C4 O4 180.000 0.000 0
MCJ var_13 C7 C4 O4 H29 -89.921 20.000 1
MCJ CONST_13 C19 C16 C1 O1 0.000 0.000 0
MCJ CONST_14 C16 C1 C4 C7 0.000 0.000 0
MCJ var_14 C16 C1 O1 H28 90.045 20.000 1
MCJ var_15 C32 C22 C25 O15 -79.982 20.000 3
MCJ var_16 C22 C25 O15 C30 179.983 20.000 1
MCJ var_17 C25 O15 C30 C24 179.993 20.000 1
MCJ var_18 O15 C30 C24 N3 -65.007 20.000 3
MCJ var_19 C30 C24 C27 O12 -119.983 20.000 3
MCJ var_20 C30 C24 N3 C21 -155.007 20.000 3
MCJ CONST_15 C24 N3 C21 C18 180.000 0.000 0
MCJ var_21 N3 C21 C18 C15 0.462 20.000 1
MCJ CONST_16 C21 C18 C3 O3 0.000 0.000 0
MCJ CONST_17 C18 C3 C6 C9 0.000 0.000 0
MCJ var_22 C18 C3 O3 HO3 -90.191 20.000 1
MCJ CONST_18 C21 C18 C15 C12 180.000 0.000 0
MCJ CONST_19 C18 C15 C12 C9 0.000 0.000 0
MCJ CONST_20 C15 C12 C9 C6 0.000 0.000 0
MCJ CONST_21 C12 C9 C6 O6 180.000 0.000 0
MCJ var_23 C9 C6 O6 HO6 -89.876 20.000 1
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
MCJ chir_01 C22 N1 C25 C32 positiv
MCJ chir_02 C24 N3 C27 C30 negativ
MCJ chir_03 C36 C34 N37 C38 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
MCJ plan-1 C1 0.020
MCJ plan-1 O1 0.020
MCJ plan-1 C4 0.020
MCJ plan-1 C16 0.020
MCJ plan-1 C7 0.020
MCJ plan-1 C10 0.020
MCJ plan-1 C13 0.020
MCJ plan-1 O4 0.020
MCJ plan-1 H7 0.020
MCJ plan-1 H10 0.020
MCJ plan-1 H13 0.020
MCJ plan-1 C19 0.020
MCJ plan-2 N1 0.020
MCJ plan-2 C19 0.020
MCJ plan-2 C22 0.020
MCJ plan-2 HN1 0.020
MCJ plan-3 C3 0.020
MCJ plan-3 O3 0.020
MCJ plan-3 C6 0.020
MCJ plan-3 C18 0.020
MCJ plan-3 C9 0.020
MCJ plan-3 C12 0.020
MCJ plan-3 C15 0.020
MCJ plan-3 O6 0.020
MCJ plan-3 H9 0.020
MCJ plan-3 H12 0.020
MCJ plan-3 H15 0.020
MCJ plan-3 C21 0.020
MCJ plan-4 N3 0.020
MCJ plan-4 C21 0.020
MCJ plan-4 C24 0.020
MCJ plan-4 HN3 0.020
MCJ plan-5 C19 0.020
MCJ plan-5 N1 0.020
MCJ plan-5 O7 0.020
MCJ plan-5 C16 0.020
MCJ plan-5 HN1 0.020
MCJ plan-6 C21 0.020
MCJ plan-6 N3 0.020
MCJ plan-6 O9 0.020
MCJ plan-6 C18 0.020
MCJ plan-6 HN3 0.020
MCJ plan-7 C25 0.020
MCJ plan-7 O10 0.020
MCJ plan-7 O15 0.020
MCJ plan-7 C22 0.020
MCJ plan-8 C27 0.020
MCJ plan-8 O12 0.020
MCJ plan-8 O14 0.020
MCJ plan-8 C24 0.020
MCJ plan-9 C34 0.020
MCJ plan-9 O33 0.020
MCJ plan-9 O35 0.020
MCJ plan-9 C36 0.020
MCJ plan-10 N37 0.020
MCJ plan-10 C36 0.020
MCJ plan-10 C40 0.020
MCJ plan-10 HN37 0.020
MCJ plan-11 C40 0.020
MCJ plan-11 N37 0.020
MCJ plan-11 O41 0.020
MCJ plan-11 C42 0.020
MCJ plan-11 HN37 0.020
MCJ plan-12 C42 0.020
MCJ plan-12 C40 0.020
MCJ plan-12 C43 0.020
MCJ plan-12 C47 0.020
MCJ plan-12 C44 0.020
MCJ plan-12 C45 0.020
MCJ plan-12 C46 0.020
MCJ plan-12 O48 0.020
MCJ plan-12 O49 0.020
MCJ plan-12 H45 0.020
MCJ plan-12 H46 0.020
MCJ plan-12 H47 0.020
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