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
|
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
ANY ANY '"2-METHYL-BUTYRIC ACID 3-(3-FORMYLAM' non-polymer 82 40 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ANY
#
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
ANY O2 O O 0.000 0.000 0.000 0.000
ANY C8 C C1 0.000 0.081 -0.534 -1.086
ANY H8 H H 0.000 1.045 -0.677 -1.545
ANY N1 N NH1 0.000 -1.035 -0.947 -1.720
ANY HN1 H H 0.000 -0.962 -1.469 -2.582
ANY C2 C CR6 0.000 -2.296 -0.652 -1.183
ANY C3 C CR16 0.000 -2.496 0.536 -0.496
ANY H3 H H 0.000 -1.676 1.234 -0.376
ANY C4 C CR16 0.000 -3.739 0.834 0.037
ANY H4 H H 0.000 -3.886 1.764 0.571
ANY C5 C CR16 0.000 -4.788 -0.047 -0.109
ANY H5 H H 0.000 -5.758 0.193 0.309
ANY C6 C CR6 0.000 -4.602 -1.249 -0.798
ANY C1 C CR6 0.000 -3.345 -1.554 -1.333
ANY O1 O OH1 0.000 -3.153 -2.718 -2.003
ANY HO1 H H 0.000 -2.868 -3.403 -1.383
ANY C7 C C 0.000 -5.724 -2.193 -0.956
ANY O3 O O 0.000 -5.559 -3.237 -1.557
ANY N2 N NH1 0.000 -6.931 -1.898 -0.436
ANY HN2 H H 0.000 -7.068 -1.030 0.062
ANY C9 C CH1 0.000 -8.046 -2.836 -0.593
ANY H9 H H 0.000 -7.690 -3.734 -1.118
ANY C20 C C 0.000 -9.120 -2.190 -1.401
ANY O7 O O -0.500 -9.810 -2.954 -2.111
ANY O4 O O2 -0.500 -9.413 -0.974 -1.453
ANY C11 C CH1 0.000 -8.789 0.167 -0.764
ANY H11 H H 0.000 -7.777 -0.119 -0.447
ANY C27 C CH3 0.000 -8.691 1.373 -1.700
ANY H273 H H 0.000 -9.664 1.670 -1.998
ANY H272 H H 0.000 -8.217 2.175 -1.196
ANY H271 H H 0.000 -8.125 1.112 -2.557
ANY C12 C CH1 0.000 -9.611 0.550 0.478
ANY H12 H H 0.000 -10.450 -0.152 0.584
ANY O8 O O2 -0.500 -10.152 1.941 0.332
ANY C21 C C 0.000 -11.274 2.188 -0.164
ANY O9 O O -0.500 -12.000 1.252 -0.565
ANY C22 C CH1 0.000 -11.749 3.613 -0.278
ANY H22 H H 0.000 -11.050 4.184 -0.905
ANY C25 C CH3 0.000 -11.815 4.242 1.115
ANY H253 H H 0.000 -10.852 4.227 1.556
ANY H252 H H 0.000 -12.150 5.244 1.036
ANY H251 H H 0.000 -12.488 3.692 1.721
ANY C23 C CH2 0.000 -13.142 3.637 -0.913
ANY H231 H H 0.000 -13.835 3.069 -0.289
ANY H232 H H 0.000 -13.095 3.186 -1.907
ANY C24 C CH3 0.000 -13.624 5.084 -1.029
ANY H243 H H 0.000 -13.669 5.524 -0.066
ANY H242 H H 0.000 -12.952 5.637 -1.635
ANY H241 H H 0.000 -14.589 5.104 -1.469
ANY C13 C CH1 0.000 -8.669 0.401 1.701
ANY H13 H H 0.000 -7.855 1.137 1.648
ANY C14 C C 0.000 -8.114 -1.012 1.595
ANY O6 O O -0.500 -6.883 -1.236 1.628
ANY O5 O O2 -0.500 -8.940 -1.944 1.472
ANY C10 C CH1 0.000 -8.566 -3.235 0.791
ANY H10 H H 0.000 -9.435 -3.902 0.707
ANY C26 C CH3 0.000 -7.444 -3.896 1.595
ANY H263 H H 0.000 -7.105 -4.761 1.085
ANY H262 H H 0.000 -6.640 -3.215 1.706
ANY H261 H H 0.000 -7.808 -4.170 2.551
ANY C15 C CH2 0.000 -9.456 0.570 3.003
ANY H151 H H 0.000 -10.262 -0.166 3.039
ANY H152 H H 0.000 -9.880 1.575 3.043
ANY C16 C CH2 0.000 -8.520 0.362 4.195
ANY H161 H H 0.000 -7.714 1.098 4.157
ANY H162 H H 0.000 -8.095 -0.643 4.152
ANY C17 C CH2 0.000 -9.306 0.531 5.496
ANY H171 H H 0.000 -10.112 -0.206 5.533
ANY H172 H H 0.000 -9.731 1.536 5.537
ANY C18 C CH2 0.000 -8.370 0.323 6.688
ANY H181 H H 0.000 -7.565 1.060 6.650
ANY H182 H H 0.000 -7.944 -0.681 6.645
ANY C19 C CH2 0.000 -9.156 0.491 7.989
ANY H191 H H 0.000 -9.961 -0.247 8.025
ANY H192 H H 0.000 -9.582 1.495 8.030
ANY C28 C CH2 0.000 -8.219 0.284 9.182
ANY H281 H H 0.000 -7.414 1.022 9.144
ANY H282 H H 0.000 -7.793 -0.720 9.140
ANY C29 C CH3 0.000 -9.006 0.452 10.484
ANY H293 H H 0.000 -9.420 1.427 10.527
ANY H292 H H 0.000 -9.788 -0.263 10.523
ANY H291 H H 0.000 -8.360 0.309 11.312
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
ANY O2 n/a C8 START
ANY C8 O2 N1 .
ANY H8 C8 . .
ANY N1 C8 C2 .
ANY HN1 N1 . .
ANY C2 N1 C3 .
ANY C3 C2 C4 .
ANY H3 C3 . .
ANY C4 C3 C5 .
ANY H4 C4 . .
ANY C5 C4 C6 .
ANY H5 C5 . .
ANY C6 C5 C7 .
ANY C1 C6 O1 .
ANY O1 C1 HO1 .
ANY HO1 O1 . .
ANY C7 C6 N2 .
ANY O3 C7 . .
ANY N2 C7 C9 .
ANY HN2 N2 . .
ANY C9 N2 C20 .
ANY H9 C9 . .
ANY C20 C9 O4 .
ANY O7 C20 . .
ANY O4 C20 C11 .
ANY C11 O4 C12 .
ANY H11 C11 . .
ANY C27 C11 H271 .
ANY H273 C27 . .
ANY H272 C27 . .
ANY H271 C27 . .
ANY C12 C11 C13 .
ANY H12 C12 . .
ANY O8 C12 C21 .
ANY C21 O8 C22 .
ANY O9 C21 . .
ANY C22 C21 C23 .
ANY H22 C22 . .
ANY C25 C22 H251 .
ANY H253 C25 . .
ANY H252 C25 . .
ANY H251 C25 . .
ANY C23 C22 C24 .
ANY H231 C23 . .
ANY H232 C23 . .
ANY C24 C23 H241 .
ANY H243 C24 . .
ANY H242 C24 . .
ANY H241 C24 . .
ANY C13 C12 C15 .
ANY H13 C13 . .
ANY C14 C13 O5 .
ANY O6 C14 . .
ANY O5 C14 C10 .
ANY C10 O5 C26 .
ANY H10 C10 . .
ANY C26 C10 H261 .
ANY H263 C26 . .
ANY H262 C26 . .
ANY H261 C26 . .
ANY C15 C13 C16 .
ANY H151 C15 . .
ANY H152 C15 . .
ANY C16 C15 C17 .
ANY H161 C16 . .
ANY H162 C16 . .
ANY C17 C16 C18 .
ANY H171 C17 . .
ANY H172 C17 . .
ANY C18 C17 C19 .
ANY H181 C18 . .
ANY H182 C18 . .
ANY C19 C18 C28 .
ANY H191 C19 . .
ANY H192 C19 . .
ANY C28 C19 C29 .
ANY H281 C28 . .
ANY H282 C28 . .
ANY C29 C28 H291 .
ANY H293 C29 . .
ANY H292 C29 . .
ANY H291 C29 . END
ANY C1 C2 . ADD
ANY C9 C10 . 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
ANY C1 C2 double 1.487 0.020
ANY C1 C6 single 1.487 0.020
ANY O1 C1 single 1.362 0.020
ANY C3 C2 single 1.390 0.020
ANY C2 N1 single 1.350 0.020
ANY C4 C3 double 1.390 0.020
ANY H3 C3 single 1.083 0.020
ANY C5 C4 single 1.390 0.020
ANY H4 C4 single 1.083 0.020
ANY C6 C5 double 1.390 0.020
ANY H5 C5 single 1.083 0.020
ANY C7 C6 single 1.500 0.020
ANY N2 C7 single 1.330 0.020
ANY O3 C7 double 1.220 0.020
ANY N1 C8 single 1.330 0.020
ANY HN1 N1 single 1.010 0.020
ANY C9 N2 single 1.450 0.020
ANY HN2 N2 single 1.010 0.020
ANY HO1 O1 single 0.967 0.020
ANY C9 C10 single 1.524 0.020
ANY C20 C9 single 1.500 0.020
ANY H9 C9 single 1.099 0.020
ANY C10 O5 single 1.426 0.020
ANY C26 C10 single 1.524 0.020
ANY H10 C10 single 1.099 0.020
ANY C11 O4 single 1.426 0.020
ANY O4 C20 deloc 1.454 0.020
ANY O5 C14 deloc 1.454 0.020
ANY C12 C11 single 1.524 0.020
ANY C27 C11 single 1.524 0.020
ANY H11 C11 single 1.099 0.020
ANY C13 C12 single 1.524 0.020
ANY O8 C12 single 1.426 0.020
ANY H12 C12 single 1.099 0.020
ANY C14 C13 single 1.500 0.020
ANY C15 C13 single 1.524 0.020
ANY H13 C13 single 1.099 0.020
ANY O6 C14 deloc 1.220 0.020
ANY C16 C15 single 1.524 0.020
ANY H151 C15 single 1.092 0.020
ANY H152 C15 single 1.092 0.020
ANY C17 C16 single 1.524 0.020
ANY H161 C16 single 1.092 0.020
ANY H162 C16 single 1.092 0.020
ANY O7 C20 deloc 1.220 0.020
ANY C21 O8 deloc 1.454 0.020
ANY C22 C21 single 1.500 0.020
ANY O9 C21 deloc 1.220 0.020
ANY C23 C22 single 1.524 0.020
ANY C25 C22 single 1.524 0.020
ANY H22 C22 single 1.099 0.020
ANY H261 C26 single 1.059 0.020
ANY H262 C26 single 1.059 0.020
ANY H263 C26 single 1.059 0.020
ANY H271 C27 single 1.059 0.020
ANY H272 C27 single 1.059 0.020
ANY H273 C27 single 1.059 0.020
ANY C24 C23 single 1.513 0.020
ANY H231 C23 single 1.092 0.020
ANY H232 C23 single 1.092 0.020
ANY C18 C17 single 1.524 0.020
ANY H171 C17 single 1.092 0.020
ANY H172 C17 single 1.092 0.020
ANY C8 O2 double 1.220 0.020
ANY H8 C8 single 1.077 0.020
ANY H241 C24 single 1.059 0.020
ANY H242 C24 single 1.059 0.020
ANY H243 C24 single 1.059 0.020
ANY H251 C25 single 1.059 0.020
ANY H252 C25 single 1.059 0.020
ANY H253 C25 single 1.059 0.020
ANY C19 C18 single 1.524 0.020
ANY H181 C18 single 1.092 0.020
ANY H182 C18 single 1.092 0.020
ANY C28 C19 single 1.524 0.020
ANY H191 C19 single 1.092 0.020
ANY H192 C19 single 1.092 0.020
ANY C29 C28 single 1.513 0.020
ANY H281 C28 single 1.092 0.020
ANY H282 C28 single 1.092 0.020
ANY H291 C29 single 1.059 0.020
ANY H292 C29 single 1.059 0.020
ANY H293 C29 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
ANY O2 C8 H8 123.000 3.000
ANY O2 C8 N1 120.000 3.000
ANY H8 C8 N1 120.000 3.000
ANY C8 N1 HN1 120.000 3.000
ANY C8 N1 C2 120.000 3.000
ANY HN1 N1 C2 120.000 3.000
ANY N1 C2 C3 120.000 3.000
ANY N1 C2 C1 120.000 3.000
ANY C3 C2 C1 120.000 3.000
ANY C2 C3 H3 120.000 3.000
ANY C2 C3 C4 120.000 3.000
ANY H3 C3 C4 120.000 3.000
ANY C3 C4 H4 120.000 3.000
ANY C3 C4 C5 120.000 3.000
ANY H4 C4 C5 120.000 3.000
ANY C4 C5 H5 120.000 3.000
ANY C4 C5 C6 120.000 3.000
ANY H5 C5 C6 120.000 3.000
ANY C5 C6 C1 120.000 3.000
ANY C5 C6 C7 120.000 3.000
ANY C1 C6 C7 120.000 3.000
ANY C6 C1 O1 120.000 3.000
ANY C6 C1 C2 120.000 3.000
ANY O1 C1 C2 120.000 3.000
ANY C1 O1 HO1 109.470 3.000
ANY C6 C7 O3 120.500 3.000
ANY C6 C7 N2 120.000 3.000
ANY O3 C7 N2 123.000 3.000
ANY C7 N2 HN2 120.000 3.000
ANY C7 N2 C9 121.500 3.000
ANY HN2 N2 C9 118.500 3.000
ANY N2 C9 H9 108.550 3.000
ANY N2 C9 C20 111.600 3.000
ANY N2 C9 C10 110.000 3.000
ANY H9 C9 C20 108.810 3.000
ANY H9 C9 C10 108.340 3.000
ANY C20 C9 C10 109.470 3.000
ANY C9 C20 O7 120.500 3.000
ANY C9 C20 O4 120.000 3.000
ANY O7 C20 O4 119.000 3.000
ANY C20 O4 C11 111.800 3.000
ANY O4 C11 H11 109.470 3.000
ANY O4 C11 C27 109.470 3.000
ANY O4 C11 C12 109.470 3.000
ANY H11 C11 C27 108.340 3.000
ANY H11 C11 C12 108.340 3.000
ANY C27 C11 C12 111.000 3.000
ANY C11 C27 H273 109.470 3.000
ANY C11 C27 H272 109.470 3.000
ANY C11 C27 H271 109.470 3.000
ANY H273 C27 H272 109.470 3.000
ANY H273 C27 H271 109.470 3.000
ANY H272 C27 H271 109.470 3.000
ANY C11 C12 H12 108.340 3.000
ANY C11 C12 O8 109.470 3.000
ANY C11 C12 C13 111.000 3.000
ANY H12 C12 O8 109.470 3.000
ANY H12 C12 C13 108.340 3.000
ANY O8 C12 C13 109.470 3.000
ANY C12 O8 C21 111.800 3.000
ANY O8 C21 O9 119.000 3.000
ANY O8 C21 C22 120.000 3.000
ANY O9 C21 C22 120.500 3.000
ANY C21 C22 H22 108.810 3.000
ANY C21 C22 C25 109.470 3.000
ANY C21 C22 C23 109.470 3.000
ANY H22 C22 C25 108.340 3.000
ANY H22 C22 C23 108.340 3.000
ANY C25 C22 C23 111.000 3.000
ANY C22 C25 H253 109.470 3.000
ANY C22 C25 H252 109.470 3.000
ANY C22 C25 H251 109.470 3.000
ANY H253 C25 H252 109.470 3.000
ANY H253 C25 H251 109.470 3.000
ANY H252 C25 H251 109.470 3.000
ANY C22 C23 H231 109.470 3.000
ANY C22 C23 H232 109.470 3.000
ANY C22 C23 C24 111.000 3.000
ANY H231 C23 H232 107.900 3.000
ANY H231 C23 C24 109.470 3.000
ANY H232 C23 C24 109.470 3.000
ANY C23 C24 H243 109.470 3.000
ANY C23 C24 H242 109.470 3.000
ANY C23 C24 H241 109.470 3.000
ANY H243 C24 H242 109.470 3.000
ANY H243 C24 H241 109.470 3.000
ANY H242 C24 H241 109.470 3.000
ANY C12 C13 H13 108.340 3.000
ANY C12 C13 C14 109.470 3.000
ANY C12 C13 C15 111.000 3.000
ANY H13 C13 C14 108.810 3.000
ANY H13 C13 C15 108.340 3.000
ANY C14 C13 C15 109.470 3.000
ANY C13 C14 O6 120.500 3.000
ANY C13 C14 O5 120.000 3.000
ANY O6 C14 O5 119.000 3.000
ANY C14 O5 C10 111.800 3.000
ANY O5 C10 H10 109.470 3.000
ANY O5 C10 C26 109.470 3.000
ANY O5 C10 C9 109.470 3.000
ANY H10 C10 C26 108.340 3.000
ANY H10 C10 C9 108.340 3.000
ANY C26 C10 C9 111.000 3.000
ANY C10 C26 H263 109.470 3.000
ANY C10 C26 H262 109.470 3.000
ANY C10 C26 H261 109.470 3.000
ANY H263 C26 H262 109.470 3.000
ANY H263 C26 H261 109.470 3.000
ANY H262 C26 H261 109.470 3.000
ANY C13 C15 H151 109.470 3.000
ANY C13 C15 H152 109.470 3.000
ANY C13 C15 C16 111.000 3.000
ANY H151 C15 H152 107.900 3.000
ANY H151 C15 C16 109.470 3.000
ANY H152 C15 C16 109.470 3.000
ANY C15 C16 H161 109.470 3.000
ANY C15 C16 H162 109.470 3.000
ANY C15 C16 C17 111.000 3.000
ANY H161 C16 H162 107.900 3.000
ANY H161 C16 C17 109.470 3.000
ANY H162 C16 C17 109.470 3.000
ANY C16 C17 H171 109.470 3.000
ANY C16 C17 H172 109.470 3.000
ANY C16 C17 C18 111.000 3.000
ANY H171 C17 H172 107.900 3.000
ANY H171 C17 C18 109.470 3.000
ANY H172 C17 C18 109.470 3.000
ANY C17 C18 H181 109.470 3.000
ANY C17 C18 H182 109.470 3.000
ANY C17 C18 C19 111.000 3.000
ANY H181 C18 H182 107.900 3.000
ANY H181 C18 C19 109.470 3.000
ANY H182 C18 C19 109.470 3.000
ANY C18 C19 H191 109.470 3.000
ANY C18 C19 H192 109.470 3.000
ANY C18 C19 C28 111.000 3.000
ANY H191 C19 H192 107.900 3.000
ANY H191 C19 C28 109.470 3.000
ANY H192 C19 C28 109.470 3.000
ANY C19 C28 H281 109.470 3.000
ANY C19 C28 H282 109.470 3.000
ANY C19 C28 C29 111.000 3.000
ANY H281 C28 H282 107.900 3.000
ANY H281 C28 C29 109.470 3.000
ANY H282 C28 C29 109.470 3.000
ANY C28 C29 H293 109.470 3.000
ANY C28 C29 H292 109.470 3.000
ANY C28 C29 H291 109.470 3.000
ANY H293 C29 H292 109.470 3.000
ANY H293 C29 H291 109.470 3.000
ANY H292 C29 H291 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
ANY var_1 O2 C8 N1 C2 5.819 20.000 1
ANY var_2 C8 N1 C2 C3 33.493 20.000 1
ANY CONST_1 N1 C2 C3 C4 180.000 0.000 0
ANY CONST_2 C2 C3 C4 C5 0.000 0.000 0
ANY CONST_3 C3 C4 C5 C6 0.000 0.000 0
ANY CONST_4 C4 C5 C6 C7 180.000 0.000 0
ANY CONST_5 C5 C6 C1 O1 180.000 0.000 0
ANY CONST_6 C6 C1 C2 N1 180.000 0.000 0
ANY var_3 C6 C1 O1 HO1 -90.458 20.000 1
ANY var_4 C5 C6 C7 N2 -0.045 20.000 1
ANY CONST_7 C6 C7 N2 C9 180.000 0.000 0
ANY var_5 C7 N2 C9 C20 -116.660 20.000 3
ANY var_6 N2 C9 C10 O5 56.891 20.000 3
ANY var_7 N2 C9 C20 O4 -30.985 20.000 3
ANY var_8 C9 C20 O4 C11 0.982 20.000 1
ANY var_9 C20 O4 C11 C12 -99.071 20.000 1
ANY var_10 O4 C11 C27 H271 -58.472 20.000 3
ANY var_11 O4 C11 C12 C13 120.194 20.000 3
ANY var_12 C11 C12 O8 C21 91.446 20.000 1
ANY var_13 C12 O8 C21 C22 -179.990 20.000 1
ANY var_14 O8 C21 C22 C23 -179.990 20.000 3
ANY var_15 C21 C22 C25 H251 -59.921 20.000 3
ANY var_16 C21 C22 C23 C24 -179.966 20.000 3
ANY var_17 C22 C23 C24 H241 -179.967 20.000 3
ANY var_18 C11 C12 C13 C15 -171.955 20.000 3
ANY var_19 C12 C13 C14 O5 -52.485 20.000 3
ANY var_20 C13 C14 O5 C10 153.441 20.000 1
ANY var_21 C14 O5 C10 C26 62.354 20.000 1
ANY var_22 O5 C10 C26 H261 65.119 20.000 3
ANY var_23 C12 C13 C15 C16 177.671 20.000 3
ANY var_24 C13 C15 C16 C17 179.997 20.000 3
ANY var_25 C15 C16 C17 C18 -179.961 20.000 3
ANY var_26 C16 C17 C18 C19 -179.955 20.000 3
ANY var_27 C17 C18 C19 C28 -179.964 20.000 3
ANY var_28 C18 C19 C28 C29 179.994 20.000 3
ANY var_29 C19 C28 C29 H291 179.970 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
ANY chir_01 C9 N2 C10 C20 negativ
ANY chir_02 C10 C9 O5 C26 positiv
ANY chir_03 C11 O4 C12 C27 positiv
ANY chir_04 C12 C11 C13 O8 negativ
ANY chir_05 C13 C12 C14 C15 positiv
ANY chir_06 C22 C21 C23 C25 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
ANY plan-1 C1 0.020
ANY plan-1 C2 0.020
ANY plan-1 C6 0.020
ANY plan-1 O1 0.020
ANY plan-1 C3 0.020
ANY plan-1 C4 0.020
ANY plan-1 C5 0.020
ANY plan-1 N1 0.020
ANY plan-1 H3 0.020
ANY plan-1 H4 0.020
ANY plan-1 H5 0.020
ANY plan-1 C7 0.020
ANY plan-1 HN1 0.020
ANY plan-2 C7 0.020
ANY plan-2 C6 0.020
ANY plan-2 N2 0.020
ANY plan-2 O3 0.020
ANY plan-2 HN2 0.020
ANY plan-3 N1 0.020
ANY plan-3 C2 0.020
ANY plan-3 C8 0.020
ANY plan-3 HN1 0.020
ANY plan-3 H8 0.020
ANY plan-4 N2 0.020
ANY plan-4 C7 0.020
ANY plan-4 C9 0.020
ANY plan-4 HN2 0.020
ANY plan-5 C14 0.020
ANY plan-5 O5 0.020
ANY plan-5 C13 0.020
ANY plan-5 O6 0.020
ANY plan-6 C20 0.020
ANY plan-6 C9 0.020
ANY plan-6 O4 0.020
ANY plan-6 O7 0.020
ANY plan-7 C21 0.020
ANY plan-7 O8 0.020
ANY plan-7 C22 0.020
ANY plan-7 O9 0.020
ANY plan-8 C8 0.020
ANY plan-8 N1 0.020
ANY plan-8 O2 0.020
ANY plan-8 H8 0.020
ANY plan-8 HN1 0.020
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