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
|
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
DAY DAY '1-[(1R,2R,3aS,3bS,10aR,10bS,11S,12aS' non-polymer 72 36 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DAY
#
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
DAY O3 O O 0.000 0.000 0.000 0.000
DAY C20 C C 0.000 -0.610 0.389 -0.967
DAY C21 C CH2 0.000 -0.174 1.643 -1.679
DAY H21 H H 0.000 -0.986 2.373 -1.658
DAY H21A H H 0.000 0.072 1.404 -2.716
DAY O4 O OH1 0.000 0.975 2.186 -1.028
DAY HO4 H H 0.000 1.254 2.990 -1.486
DAY C17 C CT 0.000 -1.809 -0.380 -1.459
DAY O2 O OH1 0.000 -1.916 -0.276 -2.880
DAY HO2 H H 0.000 -1.104 -0.607 -3.289
DAY C16 C CH1 0.000 -1.705 -1.867 -1.037
DAY H16 H H 0.000 -0.807 -2.023 -0.422
DAY C30 C CH3 0.000 -1.654 -2.762 -2.276
DAY H30B H H 0.000 -0.794 -2.526 -2.849
DAY H30A H H 0.000 -1.610 -3.778 -1.978
DAY H30 H H 0.000 -2.522 -2.605 -2.863
DAY C15 C CH2 0.000 -2.980 -2.178 -0.207
DAY H15 H H 0.000 -2.823 -2.053 0.866
DAY H15A H H 0.000 -3.375 -3.177 -0.403
DAY C14 C CH1 0.000 -3.978 -1.127 -0.705
DAY H14 H H 0.000 -4.368 -1.398 -1.696
DAY C8 C CH1 0.000 -5.111 -0.784 0.240
DAY H8 H H 0.000 -4.686 -0.392 1.175
DAY C7 C C1 0.000 -5.966 -1.966 0.559
DAY H7 H H 0.000 -5.496 -2.930 0.657
DAY C6 C C 0.000 -7.281 -1.882 0.727
DAY C28 C CH3 0.000 -8.072 -3.119 1.069
DAY H28B H H 0.000 -7.464 -3.788 1.621
DAY H28A H H 0.000 -8.917 -2.851 1.650
DAY H28 H H 0.000 -8.395 -3.591 0.177
DAY C13 C CT 0.000 -3.079 0.139 -0.795
DAY C18 C CH3 0.000 -2.757 0.626 0.619
DAY H18B H H 0.000 -2.109 -0.065 1.092
DAY H18A H H 0.000 -2.286 1.573 0.568
DAY H18 H H 0.000 -3.653 0.708 1.178
DAY C12 C CH2 0.000 -3.851 1.209 -1.538
DAY H12 H H 0.000 -4.170 0.838 -2.515
DAY H12A H H 0.000 -3.233 2.099 -1.672
DAY C11 C CH1 0.000 -5.090 1.563 -0.693
DAY H11 H H 0.000 -5.695 2.306 -1.231
DAY O1 O OH1 0.000 -4.666 2.117 0.554
DAY HO1 H H 0.000 -4.128 2.904 0.391
DAY C9 C CH1 0.000 -5.935 0.324 -0.430
DAY H9 H H 0.000 -6.304 -0.054 -1.394
DAY C10 C CT 0.000 -7.139 0.642 0.454
DAY C1 C CH2 0.000 -7.813 1.924 0.050
DAY H1A H H 0.000 -7.463 2.173 -0.954
DAY H1 H H 0.000 -7.488 2.697 0.749
DAY C19 C CH3 0.000 -6.548 0.898 1.842
DAY H19B H H 0.000 -6.031 1.823 1.841
DAY H19A H H 0.000 -7.327 0.931 2.559
DAY H19 H H 0.000 -5.875 0.118 2.090
DAY C5 C C 0.000 -7.973 -0.587 0.584
DAY C4 C C1 0.000 -9.324 -0.597 0.547
DAY H4 H H 0.000 -9.877 -1.509 0.699
DAY C3 C CR5 0.000 -10.012 0.669 0.294
DAY N1 N NR5 0.000 -11.334 0.963 0.233
DAY N2 N NRD5 0.000 -11.446 2.332 -0.059
DAY C22 C CR15 0.000 -10.242 2.845 -0.164
DAY H22 H H 0.000 -10.015 3.881 -0.384
DAY C2 C CR5 0.000 -9.308 1.842 0.053
DAY C24 C CR6 0.000 -12.393 0.067 0.425
DAY C27 C CR16 0.000 -12.275 -1.250 0.002
DAY H27 H H 0.000 -11.368 -1.583 -0.486
DAY C29 C CR16 0.000 -13.317 -2.134 0.203
DAY H29 H H 0.000 -13.222 -3.164 -0.119
DAY C26 C CR16 0.000 -14.481 -1.706 0.815
DAY H26 H H 0.000 -15.298 -2.400 0.968
DAY C25 C CR16 0.000 -14.603 -0.393 1.234
DAY H25 H H 0.000 -15.516 -0.061 1.713
DAY C23 C CR16 0.000 -13.562 0.494 1.041
DAY H23 H H 0.000 -13.658 1.522 1.369
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
DAY O3 n/a C20 START
DAY C20 O3 C17 .
DAY C21 C20 O4 .
DAY H21 C21 . .
DAY H21A C21 . .
DAY O4 C21 HO4 .
DAY HO4 O4 . .
DAY C17 C20 C13 .
DAY O2 C17 HO2 .
DAY HO2 O2 . .
DAY C16 C17 C15 .
DAY H16 C16 . .
DAY C30 C16 H30 .
DAY H30B C30 . .
DAY H30A C30 . .
DAY H30 C30 . .
DAY C15 C16 C14 .
DAY H15 C15 . .
DAY H15A C15 . .
DAY C14 C15 C8 .
DAY H14 C14 . .
DAY C8 C14 C7 .
DAY H8 C8 . .
DAY C7 C8 C6 .
DAY H7 C7 . .
DAY C6 C7 C28 .
DAY C28 C6 H28 .
DAY H28B C28 . .
DAY H28A C28 . .
DAY H28 C28 . .
DAY C13 C17 C12 .
DAY C18 C13 H18 .
DAY H18B C18 . .
DAY H18A C18 . .
DAY H18 C18 . .
DAY C12 C13 C11 .
DAY H12 C12 . .
DAY H12A C12 . .
DAY C11 C12 C9 .
DAY H11 C11 . .
DAY O1 C11 HO1 .
DAY HO1 O1 . .
DAY C9 C11 C10 .
DAY H9 C9 . .
DAY C10 C9 C5 .
DAY C1 C10 H1 .
DAY H1A C1 . .
DAY H1 C1 . .
DAY C19 C10 H19 .
DAY H19B C19 . .
DAY H19A C19 . .
DAY H19 C19 . .
DAY C5 C10 C4 .
DAY C4 C5 C3 .
DAY H4 C4 . .
DAY C3 C4 N1 .
DAY N1 C3 C24 .
DAY N2 N1 C22 .
DAY C22 N2 C2 .
DAY H22 C22 . .
DAY C2 C22 . .
DAY C24 N1 C27 .
DAY C27 C24 C29 .
DAY H27 C27 . .
DAY C29 C27 C26 .
DAY H29 C29 . .
DAY C26 C29 C25 .
DAY H26 C26 . .
DAY C25 C26 C23 .
DAY H25 C25 . .
DAY C23 C25 H23 .
DAY H23 C23 . END
DAY C1 C2 . ADD
DAY C2 C3 . ADD
DAY C5 C6 . ADD
DAY C8 C9 . ADD
DAY C13 C14 . ADD
DAY C23 C24 . 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
DAY C1 C10 single 1.524 0.020
DAY C1 C2 single 1.510 0.020
DAY H1 C1 single 1.092 0.020
DAY O1 C11 single 1.432 0.020
DAY HO1 O1 single 0.967 0.020
DAY C2 C3 double 1.490 0.020
DAY C2 C22 single 1.387 0.020
DAY C3 C4 single 1.483 0.020
DAY N1 C3 single 1.337 0.020
DAY C4 C5 double 1.340 0.020
DAY H4 C4 single 1.077 0.020
DAY C5 C6 single 1.460 0.020
DAY C5 C10 single 1.507 0.020
DAY H1A C1 single 1.092 0.020
DAY C28 C6 single 1.500 0.020
DAY C6 C7 double 1.340 0.020
DAY C7 C8 single 1.510 0.020
DAY H7 C7 single 1.077 0.020
DAY C8 C14 single 1.524 0.020
DAY C8 C9 single 1.524 0.020
DAY H8 C8 single 1.099 0.020
DAY C10 C9 single 1.524 0.020
DAY C9 C11 single 1.524 0.020
DAY H9 C9 single 1.099 0.020
DAY C19 C10 single 1.524 0.020
DAY C11 C12 single 1.524 0.020
DAY H11 C11 single 1.099 0.020
DAY C12 C13 single 1.524 0.020
DAY H12 C12 single 1.092 0.020
DAY H12A C12 single 1.092 0.020
DAY C13 C14 single 1.524 0.020
DAY C18 C13 single 1.524 0.020
DAY C13 C17 single 1.524 0.020
DAY C14 C15 single 1.524 0.020
DAY H14 C14 single 1.099 0.020
DAY C15 C16 single 1.524 0.020
DAY H15 C15 single 1.092 0.020
DAY H15A C15 single 1.092 0.020
DAY C30 C16 single 1.524 0.020
DAY C16 C17 single 1.524 0.020
DAY H16 C16 single 1.099 0.020
DAY O2 C17 single 1.432 0.020
DAY C17 C20 single 1.507 0.020
DAY H18 C18 single 1.059 0.020
DAY H18A C18 single 1.059 0.020
DAY H18B C18 single 1.059 0.020
DAY H19 C19 single 1.059 0.020
DAY H19A C19 single 1.059 0.020
DAY H19B C19 single 1.059 0.020
DAY C20 O3 double 1.220 0.020
DAY C21 C20 single 1.510 0.020
DAY O4 C21 single 1.432 0.020
DAY H21 C21 single 1.092 0.020
DAY H21A C21 single 1.092 0.020
DAY C24 N1 single 1.337 0.020
DAY N2 N1 single 1.402 0.020
DAY HO2 O2 single 0.967 0.020
DAY HO4 O4 single 0.967 0.020
DAY C22 N2 double 1.350 0.020
DAY H22 C22 single 1.083 0.020
DAY C23 C25 double 1.390 0.020
DAY C23 C24 single 1.390 0.020
DAY H23 C23 single 1.083 0.020
DAY C27 C24 double 1.390 0.020
DAY C25 C26 single 1.390 0.020
DAY H25 C25 single 1.083 0.020
DAY C26 C29 double 1.390 0.020
DAY H26 C26 single 1.083 0.020
DAY C29 C27 single 1.390 0.020
DAY H27 C27 single 1.083 0.020
DAY H29 C29 single 1.083 0.020
DAY H28 C28 single 1.059 0.020
DAY H28A C28 single 1.059 0.020
DAY H28B C28 single 1.059 0.020
DAY H30 C30 single 1.059 0.020
DAY H30A C30 single 1.059 0.020
DAY H30B C30 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
DAY O3 C20 C21 120.500 3.000
DAY O3 C20 C17 120.500 3.000
DAY C21 C20 C17 120.000 3.000
DAY C20 C21 H21 109.470 3.000
DAY C20 C21 H21A 109.470 3.000
DAY C20 C21 O4 109.500 3.000
DAY H21 C21 H21A 107.900 3.000
DAY H21 C21 O4 109.470 3.000
DAY H21A C21 O4 109.470 3.000
DAY C21 O4 HO4 109.470 3.000
DAY C20 C17 O2 109.470 3.000
DAY C20 C17 C16 109.470 3.000
DAY C20 C17 C13 111.000 3.000
DAY O2 C17 C16 109.470 3.000
DAY O2 C17 C13 109.470 3.000
DAY C16 C17 C13 111.000 3.000
DAY C17 O2 HO2 109.470 3.000
DAY C17 C16 H16 108.340 3.000
DAY C17 C16 C30 111.000 3.000
DAY C17 C16 C15 111.000 3.000
DAY H16 C16 C30 108.340 3.000
DAY H16 C16 C15 108.340 3.000
DAY C30 C16 C15 111.000 3.000
DAY C16 C30 H30B 109.470 3.000
DAY C16 C30 H30A 109.470 3.000
DAY C16 C30 H30 109.470 3.000
DAY H30B C30 H30A 109.470 3.000
DAY H30B C30 H30 109.470 3.000
DAY H30A C30 H30 109.470 3.000
DAY C16 C15 H15 109.470 3.000
DAY C16 C15 H15A 109.470 3.000
DAY C16 C15 C14 111.000 3.000
DAY H15 C15 H15A 107.900 3.000
DAY H15 C15 C14 109.470 3.000
DAY H15A C15 C14 109.470 3.000
DAY C15 C14 H14 108.340 3.000
DAY C15 C14 C8 111.000 3.000
DAY C15 C14 C13 111.000 3.000
DAY H14 C14 C8 108.340 3.000
DAY H14 C14 C13 108.340 3.000
DAY C8 C14 C13 111.000 3.000
DAY C14 C8 H8 108.340 3.000
DAY C14 C8 C7 109.470 3.000
DAY C14 C8 C9 111.000 3.000
DAY H8 C8 C7 108.810 3.000
DAY H8 C8 C9 108.340 3.000
DAY C7 C8 C9 109.470 3.000
DAY C8 C7 H7 120.000 3.000
DAY C8 C7 C6 120.500 3.000
DAY H7 C7 C6 120.000 3.000
DAY C7 C6 C28 120.000 3.000
DAY C7 C6 C5 120.000 3.000
DAY C28 C6 C5 120.000 3.000
DAY C6 C28 H28B 109.470 3.000
DAY C6 C28 H28A 109.470 3.000
DAY C6 C28 H28 109.470 3.000
DAY H28B C28 H28A 109.470 3.000
DAY H28B C28 H28 109.470 3.000
DAY H28A C28 H28 109.470 3.000
DAY C17 C13 C18 111.000 3.000
DAY C17 C13 C12 111.000 3.000
DAY C17 C13 C14 111.000 3.000
DAY C18 C13 C12 111.000 3.000
DAY C18 C13 C14 111.000 3.000
DAY C12 C13 C14 111.000 3.000
DAY C13 C18 H18B 109.470 3.000
DAY C13 C18 H18A 109.470 3.000
DAY C13 C18 H18 109.470 3.000
DAY H18B C18 H18A 109.470 3.000
DAY H18B C18 H18 109.470 3.000
DAY H18A C18 H18 109.470 3.000
DAY C13 C12 H12 109.470 3.000
DAY C13 C12 H12A 109.470 3.000
DAY C13 C12 C11 111.000 3.000
DAY H12 C12 H12A 107.900 3.000
DAY H12 C12 C11 109.470 3.000
DAY H12A C12 C11 109.470 3.000
DAY C12 C11 H11 108.340 3.000
DAY C12 C11 O1 109.470 3.000
DAY C12 C11 C9 111.000 3.000
DAY H11 C11 O1 109.470 3.000
DAY H11 C11 C9 108.340 3.000
DAY O1 C11 C9 109.470 3.000
DAY C11 O1 HO1 109.470 3.000
DAY C11 C9 H9 108.340 3.000
DAY C11 C9 C10 111.000 3.000
DAY C11 C9 C8 111.000 3.000
DAY H9 C9 C10 108.340 3.000
DAY H9 C9 C8 108.340 3.000
DAY C10 C9 C8 111.000 3.000
DAY C9 C10 C1 111.000 3.000
DAY C9 C10 C19 111.000 3.000
DAY C9 C10 C5 109.470 3.000
DAY C1 C10 C19 111.000 3.000
DAY C1 C10 C5 109.470 3.000
DAY C19 C10 C5 109.470 3.000
DAY C10 C1 H1A 109.470 3.000
DAY C10 C1 H1 109.470 3.000
DAY C10 C1 C2 109.470 3.000
DAY H1A C1 H1 107.900 3.000
DAY H1A C1 C2 109.470 3.000
DAY H1 C1 C2 109.470 3.000
DAY C10 C19 H19B 109.470 3.000
DAY C10 C19 H19A 109.470 3.000
DAY C10 C19 H19 109.470 3.000
DAY H19B C19 H19A 109.470 3.000
DAY H19B C19 H19 109.470 3.000
DAY H19A C19 H19 109.470 3.000
DAY C10 C5 C4 120.000 3.000
DAY C10 C5 C6 120.000 3.000
DAY C4 C5 C6 120.000 3.000
DAY C5 C4 H4 120.000 3.000
DAY C5 C4 C3 120.000 3.000
DAY H4 C4 C3 120.000 3.000
DAY C4 C3 N1 108.000 3.000
DAY C4 C3 C2 117.000 3.000
DAY N1 C3 C2 108.000 3.000
DAY C3 N1 N2 108.000 3.000
DAY C3 N1 C24 108.000 3.000
DAY N2 N1 C24 108.000 3.000
DAY N1 N2 C22 108.000 3.000
DAY N2 C22 H22 126.000 3.000
DAY N2 C22 C2 108.000 3.000
DAY H22 C22 C2 126.000 3.000
DAY C22 C2 C1 126.000 3.000
DAY C22 C2 C3 108.000 3.000
DAY C1 C2 C3 126.000 3.000
DAY N1 C24 C27 132.000 3.000
DAY N1 C24 C23 132.000 3.000
DAY C27 C24 C23 120.000 3.000
DAY C24 C27 H27 120.000 3.000
DAY C24 C27 C29 120.000 3.000
DAY H27 C27 C29 120.000 3.000
DAY C27 C29 H29 120.000 3.000
DAY C27 C29 C26 120.000 3.000
DAY H29 C29 C26 120.000 3.000
DAY C29 C26 H26 120.000 3.000
DAY C29 C26 C25 120.000 3.000
DAY H26 C26 C25 120.000 3.000
DAY C26 C25 H25 120.000 3.000
DAY C26 C25 C23 120.000 3.000
DAY H25 C25 C23 120.000 3.000
DAY C25 C23 H23 120.000 3.000
DAY C25 C23 C24 120.000 3.000
DAY H23 C23 C24 120.000 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
DAY var_1 O3 C20 C21 O4 0.015 20.000 3
DAY var_2 C20 C21 O4 HO4 179.946 20.000 1
DAY var_3 O3 C20 C17 C13 90.609 20.000 1
DAY var_4 C20 C17 O2 HO2 57.893 20.000 1
DAY var_5 C20 C17 C16 C15 120.000 20.000 1
DAY var_6 C17 C16 C30 H30 -58.429 20.000 3
DAY var_7 C17 C16 C15 C14 30.000 20.000 3
DAY var_8 C16 C15 C14 C8 -150.000 20.000 3
DAY var_9 C15 C14 C8 C7 -60.000 20.000 3
DAY var_10 C14 C8 C9 C11 -60.000 20.000 3
DAY var_11 C14 C8 C7 C6 -150.000 20.000 1
DAY var_12 C8 C7 C6 C28 180.000 20.000 1
DAY var_13 C7 C6 C28 H28 -90.045 20.000 1
DAY var_14 C20 C17 C13 C12 90.000 20.000 1
DAY var_15 C17 C13 C14 C15 30.000 20.000 1
DAY var_16 C17 C13 C18 H18 -163.008 20.000 1
DAY var_17 C17 C13 C12 C11 180.000 20.000 1
DAY var_18 C13 C12 C11 C9 -60.000 20.000 3
DAY var_19 C12 C11 O1 HO1 58.733 20.000 1
DAY var_20 C12 C11 C9 C10 180.000 20.000 3
DAY var_21 C11 C9 C10 C5 180.000 20.000 1
DAY var_22 C9 C10 C1 C2 150.000 20.000 1
DAY var_23 C10 C1 C2 C22 180.000 20.000 2
DAY var_24 C9 C10 C19 H19 -48.497 20.000 1
DAY var_25 C9 C10 C5 C4 -150.000 20.000 1
DAY var_26 C10 C5 C6 C7 0.000 20.000 1
DAY var_27 C10 C5 C4 C3 0.000 20.000 1
DAY var_28 C5 C4 C3 N1 180.000 20.000 1
DAY CONST_1 C4 C3 N1 C24 0.000 0.000 0
DAY CONST_2 C3 N1 N2 C22 0.000 0.000 0
DAY CONST_3 N1 N2 C22 C2 0.000 0.000 0
DAY CONST_4 N2 C22 C2 C1 180.000 0.000 0
DAY CONST_5 C22 C2 C3 C4 180.000 0.000 0
DAY var_29 C3 N1 C24 C27 -35.003 20.000 1
DAY CONST_6 N1 C24 C27 C29 180.000 0.000 0
DAY CONST_7 C24 C27 C29 C26 0.000 0.000 0
DAY CONST_8 C27 C29 C26 C25 0.000 0.000 0
DAY CONST_9 C29 C26 C25 C23 0.000 0.000 0
DAY CONST_10 C26 C25 C23 C24 0.000 0.000 0
DAY CONST_11 C25 C23 C24 N1 180.000 0.000 0
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
DAY chir_01 C8 C7 C9 C14 positiv
DAY chir_02 C9 C8 C10 C11 negativ
DAY chir_03 C10 C1 C5 C9 negativ
DAY chir_04 C11 O1 C9 C12 positiv
DAY chir_05 C13 C12 C14 C17 negativ
DAY chir_06 C14 C8 C13 C15 negativ
DAY chir_07 C16 C15 C17 C30 positiv
DAY chir_08 C17 C13 C16 C20 positiv
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
DAY plan-1 C2 0.020
DAY plan-1 C1 0.020
DAY plan-1 C3 0.020
DAY plan-1 C22 0.020
DAY plan-1 N1 0.020
DAY plan-1 N2 0.020
DAY plan-1 C4 0.020
DAY plan-1 C24 0.020
DAY plan-1 H22 0.020
DAY plan-1 H4 0.020
DAY plan-2 C4 0.020
DAY plan-2 C3 0.020
DAY plan-2 C5 0.020
DAY plan-2 H4 0.020
DAY plan-3 C5 0.020
DAY plan-3 C4 0.020
DAY plan-3 C6 0.020
DAY plan-3 C10 0.020
DAY plan-3 H4 0.020
DAY plan-4 C6 0.020
DAY plan-4 C5 0.020
DAY plan-4 C7 0.020
DAY plan-4 C28 0.020
DAY plan-4 H7 0.020
DAY plan-5 C7 0.020
DAY plan-5 C6 0.020
DAY plan-5 C8 0.020
DAY plan-5 H7 0.020
DAY plan-6 C20 0.020
DAY plan-6 C17 0.020
DAY plan-6 C21 0.020
DAY plan-6 O3 0.020
DAY plan-7 C23 0.020
DAY plan-7 C24 0.020
DAY plan-7 C25 0.020
DAY plan-7 H23 0.020
DAY plan-7 C26 0.020
DAY plan-7 C27 0.020
DAY plan-7 C29 0.020
DAY plan-7 N1 0.020
DAY plan-7 H25 0.020
DAY plan-7 H26 0.020
DAY plan-7 H27 0.020
DAY plan-7 H29 0.020
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