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
|
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
3II 3II 'N-[2-(2,4-dichlorophenyl)ethyl]-2-{8' non-polymer 77 43 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3II
#
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
3II CL43 CL CL 0.000 0.000 0.000 0.000
3II C42 C CR6 0.000 0.626 1.162 -1.128
3II C41 C CR16 0.000 1.579 0.781 -2.057
3II H41 H H 0.000 1.934 -0.242 -2.080
3II C39 C CR6 0.000 2.077 1.707 -2.954
3II CL40 CL CL 0.000 3.278 1.232 -4.115
3II C38 C CR16 0.000 1.619 3.013 -2.927
3II H38 H H 0.000 2.009 3.738 -3.631
3II C37 C CR16 0.000 0.664 3.391 -2.003
3II H37 H H 0.000 0.306 4.413 -1.982
3II C36 C CR6 0.000 0.165 2.466 -1.105
3II C35 C CH2 0.000 -0.877 2.879 -0.099
3II H35 H H 0.000 -0.857 3.965 0.021
3II H35A H H 0.000 -0.664 2.405 0.861
3II C34 C CH2 0.000 -2.260 2.445 -0.588
3II H34 H H 0.000 -2.278 1.360 -0.708
3II H34A H H 0.000 -2.471 2.920 -1.548
3II N33 N NH1 0.000 -3.273 2.846 0.391
3II HN33 H H 0.000 -2.998 3.334 1.232
3II C29 C C 0.000 -4.573 2.567 0.170
3II O32 O O 0.000 -4.903 1.982 -0.840
3II C25 C CH2 0.000 -5.615 2.980 1.176
3II H25 H H 0.000 -5.594 4.065 1.296
3II H25A H H 0.000 -5.402 2.505 2.136
3II N21 N N 0.000 -6.940 2.564 0.707
3II C14 C C 0.000 -7.524 1.378 0.979
3II O22 O O 0.000 -7.049 0.491 1.655
3II C23 C CH2 0.000 -7.834 3.374 -0.128
3II H23 H H 0.000 -7.283 3.860 -0.936
3II H23A H H 0.000 -8.348 4.132 0.467
3II N20 N NT 0.000 -8.827 2.434 -0.700
3II C24 C CR6 0.000 -10.076 3.044 -0.831
3II C27 C CR16 0.000 -11.190 2.284 -1.164
3II H27 H H 0.000 -11.090 1.217 -1.324
3II C28 C CR16 0.000 -12.425 2.890 -1.291
3II H28 H H 0.000 -13.294 2.298 -1.550
3II C30 C CR16 0.000 -12.553 4.252 -1.088
3II H30 H H 0.000 -13.522 4.725 -1.185
3II C31 C CR16 0.000 -11.444 5.012 -0.762
3II H31 H H 0.000 -11.547 6.079 -0.608
3II C26 C CR16 0.000 -10.207 4.413 -0.633
3II H26 H H 0.000 -9.339 5.009 -0.378
3II C12 C CT 0.000 -8.870 1.345 0.298
3II C9 C CH2 0.000 -9.078 0.008 -0.400
3II H9 H H 0.000 -8.275 -0.155 -1.122
3II H9A H H 0.000 -10.038 0.015 -0.921
3II C10 C CH2 0.000 -9.068 -1.118 0.640
3II H10A H H 0.000 -8.076 -1.196 1.090
3II H10 H H 0.000 -9.325 -2.066 0.162
3II C13 C CH2 0.000 -9.985 1.602 1.306
3II H13 H H 0.000 -10.947 1.614 0.789
3II H13A H H 0.000 -9.822 2.568 1.790
3II C11 C CH2 0.000 -9.983 0.492 2.363
3II H11 H H 0.000 -10.846 0.608 3.023
3II H11A H H 0.000 -9.066 0.543 2.952
3II N8 N N 0.000 -10.057 -0.807 1.681
3II C3 C C 0.000 -11.017 -1.697 2.002
3II O7 O O 0.000 -11.897 -1.387 2.782
3II C2 C CR6 0.000 -11.001 -3.045 1.408
3II C4 C CR6 0.000 -12.136 -3.534 0.744
3II O17 O O2 0.000 -13.253 -2.770 0.649
3II C18 C CH3 0.000 -14.370 -3.336 -0.041
3II H18B H H 0.000 -15.171 -2.643 -0.045
3II H18A H H 0.000 -14.093 -3.560 -1.038
3II H18 H H 0.000 -14.675 -4.224 0.449
3II C15 C CR16 0.000 -12.113 -4.802 0.188
3II H15 H H 0.000 -12.987 -5.185 -0.325
3II C16 C CR6 0.000 -10.971 -5.583 0.287
3II O5 O O2 0.000 -10.953 -6.825 -0.259
3II C6 C CH3 0.000 -9.744 -7.576 -0.122
3II H6B H H 0.000 -9.529 -7.714 0.906
3II H6A H H 0.000 -9.860 -8.520 -0.587
3II H6 H H 0.000 -8.948 -7.051 -0.581
3II C19 C CR16 0.000 -9.842 -5.095 0.939
3II H19 H H 0.000 -8.950 -5.706 1.004
3II C1 C CR16 0.000 -9.855 -3.840 1.501
3II H1 H H 0.000 -8.978 -3.468 2.016
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
3II CL43 n/a C42 START
3II C42 CL43 C36 .
3II C41 C42 C39 .
3II H41 C41 . .
3II C39 C41 C38 .
3II CL40 C39 . .
3II C38 C39 C37 .
3II H38 C38 . .
3II C37 C38 H37 .
3II H37 C37 . .
3II C36 C42 C35 .
3II C35 C36 C34 .
3II H35 C35 . .
3II H35A C35 . .
3II C34 C35 N33 .
3II H34 C34 . .
3II H34A C34 . .
3II N33 C34 C29 .
3II HN33 N33 . .
3II C29 N33 C25 .
3II O32 C29 . .
3II C25 C29 N21 .
3II H25 C25 . .
3II H25A C25 . .
3II N21 C25 C23 .
3II C14 N21 O22 .
3II O22 C14 . .
3II C23 N21 N20 .
3II H23 C23 . .
3II H23A C23 . .
3II N20 C23 C12 .
3II C24 N20 C27 .
3II C27 C24 C28 .
3II H27 C27 . .
3II C28 C27 C30 .
3II H28 C28 . .
3II C30 C28 C31 .
3II H30 C30 . .
3II C31 C30 C26 .
3II H31 C31 . .
3II C26 C31 H26 .
3II H26 C26 . .
3II C12 N20 C13 .
3II C9 C12 C10 .
3II H9 C9 . .
3II H9A C9 . .
3II C10 C9 H10 .
3II H10A C10 . .
3II H10 C10 . .
3II C13 C12 C11 .
3II H13 C13 . .
3II H13A C13 . .
3II C11 C13 N8 .
3II H11 C11 . .
3II H11A C11 . .
3II N8 C11 C3 .
3II C3 N8 C2 .
3II O7 C3 . .
3II C2 C3 C4 .
3II C4 C2 C15 .
3II O17 C4 C18 .
3II C18 O17 H18 .
3II H18B C18 . .
3II H18A C18 . .
3II H18 C18 . .
3II C15 C4 C16 .
3II H15 C15 . .
3II C16 C15 C19 .
3II O5 C16 C6 .
3II C6 O5 H6 .
3II H6B C6 . .
3II H6A C6 . .
3II H6 C6 . .
3II C19 C16 C1 .
3II H19 C19 . .
3II C1 C19 H1 .
3II H1 C1 . END
3II C1 C2 . ADD
3II N8 C10 . ADD
3II C12 C14 . ADD
3II C24 C26 . ADD
3II C36 C37 . 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
3II C1 C2 single 1.390 0.020
3II H1 C1 single 1.083 0.020
3II C2 C3 single 1.500 0.020
3II C4 C2 double 1.487 0.020
3II O7 C3 double 1.220 0.020
3II O17 C4 single 1.370 0.020
3II O5 C16 single 1.370 0.020
3II C6 O5 single 1.426 0.020
3II H6 C6 single 1.059 0.020
3II H6A C6 single 1.059 0.020
3II H6B C6 single 1.059 0.020
3II C3 N8 single 1.330 0.020
3II N8 C11 single 1.455 0.020
3II C9 C12 single 1.524 0.020
3II H9 C9 single 1.092 0.020
3II H9A C9 single 1.092 0.020
3II N8 C10 single 1.455 0.020
3II C10 C9 single 1.524 0.020
3II H10 C10 single 1.092 0.020
3II H10A C10 single 1.092 0.020
3II C11 C13 single 1.524 0.020
3II H11 C11 single 1.092 0.020
3II H11A C11 single 1.092 0.020
3II C12 N20 single 1.472 0.020
3II C13 C12 single 1.524 0.020
3II H13 C13 single 1.092 0.020
3II H13A C13 single 1.092 0.020
3II C12 C14 single 1.507 0.020
3II C15 C4 single 1.390 0.020
3II H15 C15 single 1.083 0.020
3II C16 C15 double 1.390 0.020
3II C18 O17 single 1.426 0.020
3II H18 C18 single 1.059 0.020
3II H18A C18 single 1.059 0.020
3II H18B C18 single 1.059 0.020
3II C1 C19 double 1.390 0.020
3II C19 C16 single 1.390 0.020
3II H19 C19 single 1.083 0.020
3II C24 N20 single 1.405 0.020
3II C14 N21 single 1.330 0.020
3II C23 N21 single 1.455 0.020
3II O22 C14 double 1.220 0.020
3II N20 C23 single 1.469 0.020
3II H23 C23 single 1.092 0.020
3II H23A C23 single 1.092 0.020
3II C24 C26 double 1.390 0.020
3II C27 C24 single 1.390 0.020
3II N21 C25 single 1.455 0.020
3II C25 C29 single 1.510 0.020
3II H25 C25 single 1.092 0.020
3II H25A C25 single 1.092 0.020
3II C26 C31 single 1.390 0.020
3II H26 C26 single 1.083 0.020
3II C28 C27 double 1.390 0.020
3II H27 C27 single 1.083 0.020
3II C30 C28 single 1.390 0.020
3II H28 C28 single 1.083 0.020
3II O32 C29 double 1.220 0.020
3II H30 C30 single 1.083 0.020
3II C31 C30 double 1.390 0.020
3II H31 C31 single 1.083 0.020
3II C29 N33 single 1.330 0.020
3II N33 C34 single 1.450 0.020
3II HN33 N33 single 1.010 0.020
3II H34 C34 single 1.092 0.020
3II H34A C34 single 1.092 0.020
3II C34 C35 single 1.524 0.020
3II H35 C35 single 1.092 0.020
3II H35A C35 single 1.092 0.020
3II C35 C36 single 1.511 0.020
3II C36 C37 single 1.390 0.020
3II H37 C37 single 1.083 0.020
3II C37 C38 double 1.390 0.020
3II H38 C38 single 1.083 0.020
3II C38 C39 single 1.390 0.020
3II CL40 C39 single 1.795 0.020
3II C39 C41 double 1.390 0.020
3II C41 C42 single 1.390 0.020
3II H41 C41 single 1.083 0.020
3II C36 C42 double 1.487 0.020
3II C42 CL43 single 1.795 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
3II CL43 C42 C41 120.000 3.000
3II CL43 C42 C36 120.000 3.000
3II C41 C42 C36 120.000 3.000
3II C42 C41 H41 120.000 3.000
3II C42 C41 C39 120.000 3.000
3II H41 C41 C39 120.000 3.000
3II C41 C39 CL40 120.000 3.000
3II C41 C39 C38 120.000 3.000
3II CL40 C39 C38 120.000 3.000
3II C39 C38 H38 120.000 3.000
3II C39 C38 C37 120.000 3.000
3II H38 C38 C37 120.000 3.000
3II C38 C37 H37 120.000 3.000
3II C38 C37 C36 120.000 3.000
3II H37 C37 C36 120.000 3.000
3II C42 C36 C35 120.000 3.000
3II C42 C36 C37 120.000 3.000
3II C35 C36 C37 120.000 3.000
3II C36 C35 H35 109.470 3.000
3II C36 C35 H35A 109.470 3.000
3II C36 C35 C34 109.470 3.000
3II H35 C35 H35A 107.900 3.000
3II H35 C35 C34 109.470 3.000
3II H35A C35 C34 109.470 3.000
3II C35 C34 H34 109.470 3.000
3II C35 C34 H34A 109.470 3.000
3II C35 C34 N33 112.000 3.000
3II H34 C34 H34A 107.900 3.000
3II H34 C34 N33 109.470 3.000
3II H34A C34 N33 109.470 3.000
3II C34 N33 HN33 118.500 3.000
3II C34 N33 C29 121.500 3.000
3II HN33 N33 C29 120.000 3.000
3II N33 C29 O32 123.000 3.000
3II N33 C29 C25 116.500 3.000
3II O32 C29 C25 120.500 3.000
3II C29 C25 H25 109.470 3.000
3II C29 C25 H25A 109.470 3.000
3II C29 C25 N21 109.500 3.000
3II H25 C25 H25A 107.900 3.000
3II H25 C25 N21 109.470 3.000
3II H25A C25 N21 109.470 3.000
3II C25 N21 C14 127.000 3.000
3II C25 N21 C23 120.000 3.000
3II C14 N21 C23 127.000 3.000
3II N21 C14 O22 123.000 3.000
3II N21 C14 C12 116.500 3.000
3II O22 C14 C12 120.500 3.000
3II N21 C23 H23 109.470 3.000
3II N21 C23 H23A 109.470 3.000
3II N21 C23 N20 109.500 3.000
3II H23 C23 H23A 107.900 3.000
3II H23 C23 N20 109.470 3.000
3II H23A C23 N20 109.470 3.000
3II C23 N20 C24 109.500 3.000
3II C23 N20 C12 109.500 3.000
3II C24 N20 C12 109.500 3.000
3II N20 C24 C27 120.000 3.000
3II N20 C24 C26 120.000 3.000
3II C27 C24 C26 120.000 3.000
3II C24 C27 H27 120.000 3.000
3II C24 C27 C28 120.000 3.000
3II H27 C27 C28 120.000 3.000
3II C27 C28 H28 120.000 3.000
3II C27 C28 C30 120.000 3.000
3II H28 C28 C30 120.000 3.000
3II C28 C30 H30 120.000 3.000
3II C28 C30 C31 120.000 3.000
3II H30 C30 C31 120.000 3.000
3II C30 C31 H31 120.000 3.000
3II C30 C31 C26 120.000 3.000
3II H31 C31 C26 120.000 3.000
3II C31 C26 H26 120.000 3.000
3II C31 C26 C24 120.000 3.000
3II H26 C26 C24 120.000 3.000
3II N20 C12 C9 109.500 3.000
3II N20 C12 C13 109.500 3.000
3II N20 C12 C14 109.500 3.000
3II C9 C12 C13 111.000 3.000
3II C9 C12 C14 109.470 3.000
3II C13 C12 C14 109.470 3.000
3II C12 C9 H9 109.470 3.000
3II C12 C9 H9A 109.470 3.000
3II C12 C9 C10 111.000 3.000
3II H9 C9 H9A 107.900 3.000
3II H9 C9 C10 109.470 3.000
3II H9A C9 C10 109.470 3.000
3II C9 C10 H10A 109.470 3.000
3II C9 C10 H10 109.470 3.000
3II C9 C10 N8 105.000 3.000
3II H10A C10 H10 107.900 3.000
3II H10A C10 N8 109.470 3.000
3II H10 C10 N8 109.470 3.000
3II C12 C13 H13 109.470 3.000
3II C12 C13 H13A 109.470 3.000
3II C12 C13 C11 111.000 3.000
3II H13 C13 H13A 107.900 3.000
3II H13 C13 C11 109.470 3.000
3II H13A C13 C11 109.470 3.000
3II C13 C11 H11 109.470 3.000
3II C13 C11 H11A 109.470 3.000
3II C13 C11 N8 105.000 3.000
3II H11 C11 H11A 107.900 3.000
3II H11 C11 N8 109.470 3.000
3II H11A C11 N8 109.470 3.000
3II C11 N8 C3 127.000 3.000
3II C11 N8 C10 120.000 3.000
3II C3 N8 C10 127.000 3.000
3II N8 C3 O7 123.000 3.000
3II N8 C3 C2 120.000 3.000
3II O7 C3 C2 120.500 3.000
3II C3 C2 C4 120.000 3.000
3II C3 C2 C1 120.000 3.000
3II C4 C2 C1 120.000 3.000
3II C2 C4 O17 120.000 3.000
3II C2 C4 C15 120.000 3.000
3II O17 C4 C15 120.000 3.000
3II C4 O17 C18 120.000 3.000
3II O17 C18 H18B 109.470 3.000
3II O17 C18 H18A 109.470 3.000
3II O17 C18 H18 109.470 3.000
3II H18B C18 H18A 109.470 3.000
3II H18B C18 H18 109.470 3.000
3II H18A C18 H18 109.470 3.000
3II C4 C15 H15 120.000 3.000
3II C4 C15 C16 120.000 3.000
3II H15 C15 C16 120.000 3.000
3II C15 C16 O5 120.000 3.000
3II C15 C16 C19 120.000 3.000
3II O5 C16 C19 120.000 3.000
3II C16 O5 C6 120.000 3.000
3II O5 C6 H6B 109.470 3.000
3II O5 C6 H6A 109.470 3.000
3II O5 C6 H6 109.470 3.000
3II H6B C6 H6A 109.470 3.000
3II H6B C6 H6 109.470 3.000
3II H6A C6 H6 109.470 3.000
3II C16 C19 H19 120.000 3.000
3II C16 C19 C1 120.000 3.000
3II H19 C19 C1 120.000 3.000
3II C19 C1 H1 120.000 3.000
3II C19 C1 C2 120.000 3.000
3II H1 C1 C2 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
3II CONST_1 CL43 C42 C41 C39 180.000 0.000 0
3II CONST_2 C42 C41 C39 C38 0.000 0.000 0
3II CONST_3 C41 C39 C38 C37 0.000 0.000 0
3II CONST_4 C39 C38 C37 C36 0.000 0.000 0
3II CONST_5 CL43 C42 C36 C35 0.000 0.000 0
3II CONST_6 C42 C36 C37 C38 0.000 0.000 0
3II var_1 C42 C36 C35 C34 -80.224 20.000 2
3II var_2 C36 C35 C34 N33 179.985 20.000 3
3II var_3 C35 C34 N33 C29 -179.995 20.000 3
3II CONST_7 C34 N33 C29 C25 180.000 0.000 0
3II var_4 N33 C29 C25 N21 179.988 20.000 3
3II var_5 C29 C25 N21 C23 -90.038 20.000 1
3II CONST_8 C25 N21 C14 O22 0.000 0.000 0
3II var_6 C25 N21 C23 N20 150.000 20.000 1
3II var_7 N21 C23 N20 C12 30.000 20.000 1
3II var_8 C23 N20 C24 C27 -170.653 20.000 1
3II CONST_9 N20 C24 C26 C31 180.000 0.000 0
3II CONST_10 N20 C24 C27 C28 180.000 0.000 0
3II CONST_11 C24 C27 C28 C30 0.000 0.000 0
3II CONST_12 C27 C28 C30 C31 0.000 0.000 0
3II CONST_13 C28 C30 C31 C26 0.000 0.000 0
3II CONST_14 C30 C31 C26 C24 0.000 0.000 0
3II var_9 C23 N20 C12 C13 90.000 20.000 1
3II var_10 N20 C12 C14 N21 30.000 20.000 1
3II var_11 N20 C12 C9 C10 180.000 20.000 1
3II var_12 C12 C9 C10 N8 60.000 20.000 3
3II var_13 N20 C12 C13 C11 180.000 20.000 1
3II var_14 C12 C13 C11 N8 -60.000 20.000 3
3II var_15 C13 C11 N8 C3 -120.000 20.000 1
3II var_16 C11 N8 C10 C9 -60.000 20.000 1
3II CONST_15 C11 N8 C3 C2 180.000 0.000 0
3II var_17 N8 C3 C2 C4 -126.285 20.000 1
3II CONST_16 C3 C2 C4 C15 180.000 0.000 0
3II var_18 C2 C4 O17 C18 -179.988 20.000 1
3II var_19 C4 O17 C18 H18 60.029 20.000 1
3II CONST_17 C2 C4 C15 C16 0.000 0.000 0
3II CONST_18 C4 C15 C16 C19 0.000 0.000 0
3II var_20 C15 C16 O5 C6 179.984 20.000 1
3II var_21 C16 O5 C6 H6 -59.991 20.000 1
3II CONST_19 C15 C16 C19 C1 0.000 0.000 0
3II CONST_20 C16 C19 C1 C2 0.000 0.000 0
3II CONST_21 C19 C1 C2 C3 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
3II chir_01 C12 C9 C13 C14 negativ
3II chir_02 N20 C12 C23 C24 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
3II plan-1 C1 0.020
3II plan-1 C2 0.020
3II plan-1 C19 0.020
3II plan-1 H1 0.020
3II plan-1 C4 0.020
3II plan-1 C15 0.020
3II plan-1 C16 0.020
3II plan-1 C3 0.020
3II plan-1 O17 0.020
3II plan-1 H15 0.020
3II plan-1 O5 0.020
3II plan-1 H19 0.020
3II plan-2 C3 0.020
3II plan-2 C2 0.020
3II plan-2 O7 0.020
3II plan-2 N8 0.020
3II plan-3 N8 0.020
3II plan-3 C3 0.020
3II plan-3 C10 0.020
3II plan-3 C11 0.020
3II plan-4 C14 0.020
3II plan-4 C12 0.020
3II plan-4 N21 0.020
3II plan-4 O22 0.020
3II plan-5 N21 0.020
3II plan-5 C14 0.020
3II plan-5 C23 0.020
3II plan-5 C25 0.020
3II plan-6 C24 0.020
3II plan-6 N20 0.020
3II plan-6 C26 0.020
3II plan-6 C27 0.020
3II plan-6 C28 0.020
3II plan-6 C30 0.020
3II plan-6 C31 0.020
3II plan-6 H26 0.020
3II plan-6 H27 0.020
3II plan-6 H28 0.020
3II plan-6 H30 0.020
3II plan-6 H31 0.020
3II plan-7 C29 0.020
3II plan-7 C25 0.020
3II plan-7 O32 0.020
3II plan-7 N33 0.020
3II plan-7 HN33 0.020
3II plan-8 N33 0.020
3II plan-8 C29 0.020
3II plan-8 C34 0.020
3II plan-8 HN33 0.020
3II plan-9 C36 0.020
3II plan-9 C35 0.020
3II plan-9 C37 0.020
3II plan-9 C42 0.020
3II plan-9 C38 0.020
3II plan-9 C39 0.020
3II plan-9 C41 0.020
3II plan-9 H37 0.020
3II plan-9 H38 0.020
3II plan-9 CL40 0.020
3II plan-9 H41 0.020
3II plan-9 CL43 0.020
# ------------------------------------------------------
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