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
|
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
MI6 MI6 '"(2'R,3R,4'R,5'R)-6-chloro-4'-(3-chl' non-polymer 74 39 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MI6
#
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
MI6 CL36 CL CL 0.000 0.000 0.000 0.000
MI6 C35 C CR6 0.000 -1.403 -0.506 -0.888
MI6 C33 C CR6 0.000 -2.613 0.144 -0.704
MI6 F34 F F 0.000 -2.701 1.173 0.167
MI6 C37 C CR16 0.000 -1.314 -1.560 -1.780
MI6 H37 H H 0.000 -0.369 -2.069 -1.923
MI6 C38 C CR16 0.000 -2.432 -1.963 -2.487
MI6 H38 H H 0.000 -2.361 -2.785 -3.189
MI6 C39 C CR16 0.000 -3.639 -1.318 -2.300
MI6 H39 H H 0.000 -4.516 -1.641 -2.848
MI6 C32 C CR6 0.000 -3.730 -0.261 -1.413
MI6 C31 C CH1 0.000 -5.046 0.445 -1.214
MI6 H31 H H 0.000 -5.717 0.251 -2.062
MI6 C8 C CT 0.000 -5.700 -0.005 0.098
MI6 C7 C CR56 0.000 -4.892 -1.071 0.781
MI6 C6 C CR16 0.000 -3.601 -1.123 1.257
MI6 H6 H H 0.000 -2.955 -0.259 1.164
MI6 C5 C CR16 0.000 -3.129 -2.278 1.855
MI6 H5 H H 0.000 -2.114 -2.320 2.230
MI6 C3 C CR6 0.000 -3.958 -3.381 1.973
MI6 CL4 CL CL 0.000 -3.367 -4.830 2.724
MI6 C2 C CR16 0.000 -5.253 -3.333 1.496
MI6 H2 H H 0.000 -5.896 -4.199 1.591
MI6 C9 C CR5 0.000 -7.047 -0.630 -0.146
MI6 O10 O O 0.000 -8.002 -0.106 -0.677
MI6 N11 N NR15 0.000 -6.986 -1.882 0.346
MI6 HN11 H H 0.000 -7.780 -2.554 0.321
MI6 C1 C CR56 0.000 -5.734 -2.173 0.893
MI6 C19 C CH1 0.000 -4.822 1.964 -1.040
MI6 H19 H H 0.000 -5.656 2.529 -1.479
MI6 N18 N NH1 0.000 -4.773 2.170 0.432
MI6 HN18 H H 0.000 -4.168 2.791 0.951
MI6 C12 C CH1 0.000 -5.817 1.255 0.966
MI6 H12 H H 0.000 -6.814 1.705 0.859
MI6 C13 C CH2 0.000 -5.535 0.921 2.432
MI6 H13 H H 0.000 -4.483 0.651 2.548
MI6 H13A H H 0.000 -6.160 0.081 2.741
MI6 C14 C CT 0.000 -5.849 2.141 3.303
MI6 C17 C CH3 0.000 -5.103 3.361 2.760
MI6 H17B H H 0.000 -5.137 4.143 3.473
MI6 H17A H H 0.000 -4.094 3.103 2.568
MI6 H17 H H 0.000 -5.561 3.684 1.861
MI6 C16 C CH3 0.000 -5.403 1.868 4.741
MI6 H16B H H 0.000 -5.620 2.711 5.345
MI6 H16A H H 0.000 -5.919 1.023 5.119
MI6 H16 H H 0.000 -4.361 1.681 4.760
MI6 C15 C CH3 0.000 -7.354 2.410 3.278
MI6 H15B H H 0.000 -7.573 3.254 3.880
MI6 H15A H H 0.000 -7.664 2.599 2.282
MI6 H15 H H 0.000 -7.872 1.566 3.653
MI6 C20 C C 0.000 -3.516 2.379 -1.671
MI6 O21 O O 0.000 -2.690 2.979 -1.018
MI6 N22 N NH1 0.000 -3.269 2.082 -2.962
MI6 HN22 H H 0.000 -3.958 1.583 -3.506
MI6 C23 C CH2 0.000 -2.001 2.484 -3.577
MI6 H23 H H 0.000 -1.173 2.023 -3.035
MI6 H23A H H 0.000 -1.904 3.571 -3.531
MI6 C24 C CH2 0.000 -1.974 2.029 -5.036
MI6 H24 H H 0.000 -2.804 2.489 -5.576
MI6 H24A H H 0.000 -2.072 0.942 -5.080
MI6 N25 N NT 0.000 -0.703 2.432 -5.652
MI6 C30 C CH2 0.000 -0.733 2.225 -7.107
MI6 H30A H H 0.000 -1.564 2.787 -7.539
MI6 H30B H H 0.000 -0.863 1.163 -7.322
MI6 C29 C CH2 0.000 0.584 2.713 -7.714
MI6 H29A H H 0.000 0.688 3.787 -7.547
MI6 H29B H H 0.000 0.589 2.511 -8.787
MI6 O28 O O2 0.000 1.674 2.025 -7.093
MI6 C27 C CH2 0.000 1.734 2.205 -5.675
MI6 H27A H H 0.000 1.872 3.264 -5.447
MI6 H27B H H 0.000 2.572 1.635 -5.269
MI6 C26 C CH2 0.000 0.427 1.712 -5.048
MI6 H26B H H 0.000 0.445 1.898 -3.972
MI6 H26A H H 0.000 0.316 0.641 -5.229
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
MI6 CL36 n/a C35 START
MI6 C35 CL36 C37 .
MI6 C33 C35 F34 .
MI6 F34 C33 . .
MI6 C37 C35 C38 .
MI6 H37 C37 . .
MI6 C38 C37 C39 .
MI6 H38 C38 . .
MI6 C39 C38 C32 .
MI6 H39 C39 . .
MI6 C32 C39 C31 .
MI6 C31 C32 C19 .
MI6 H31 C31 . .
MI6 C8 C31 C9 .
MI6 C7 C8 C6 .
MI6 C6 C7 C5 .
MI6 H6 C6 . .
MI6 C5 C6 C3 .
MI6 H5 C5 . .
MI6 C3 C5 C2 .
MI6 CL4 C3 . .
MI6 C2 C3 H2 .
MI6 H2 C2 . .
MI6 C9 C8 N11 .
MI6 O10 C9 . .
MI6 N11 C9 C1 .
MI6 HN11 N11 . .
MI6 C1 N11 . .
MI6 C19 C31 C20 .
MI6 H19 C19 . .
MI6 N18 C19 C12 .
MI6 HN18 N18 . .
MI6 C12 N18 C13 .
MI6 H12 C12 . .
MI6 C13 C12 C14 .
MI6 H13 C13 . .
MI6 H13A C13 . .
MI6 C14 C13 C15 .
MI6 C17 C14 H17 .
MI6 H17B C17 . .
MI6 H17A C17 . .
MI6 H17 C17 . .
MI6 C16 C14 H16 .
MI6 H16B C16 . .
MI6 H16A C16 . .
MI6 H16 C16 . .
MI6 C15 C14 H15 .
MI6 H15B C15 . .
MI6 H15A C15 . .
MI6 H15 C15 . .
MI6 C20 C19 N22 .
MI6 O21 C20 . .
MI6 N22 C20 C23 .
MI6 HN22 N22 . .
MI6 C23 N22 C24 .
MI6 H23 C23 . .
MI6 H23A C23 . .
MI6 C24 C23 N25 .
MI6 H24 C24 . .
MI6 H24A C24 . .
MI6 N25 C24 C30 .
MI6 C30 N25 C29 .
MI6 H30A C30 . .
MI6 H30B C30 . .
MI6 C29 C30 O28 .
MI6 H29A C29 . .
MI6 H29B C29 . .
MI6 O28 C29 C27 .
MI6 C27 O28 C26 .
MI6 H27A C27 . .
MI6 H27B C27 . .
MI6 C26 C27 H26A .
MI6 H26B C26 . .
MI6 H26A C26 . END
MI6 C1 C2 . ADD
MI6 C1 C7 . ADD
MI6 C8 C12 . ADD
MI6 C32 C33 . ADD
MI6 N25 C26 . 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
MI6 C1 C2 double 1.390 0.020
MI6 C1 C7 single 1.490 0.020
MI6 C1 N11 single 1.340 0.020
MI6 C2 C3 single 1.390 0.020
MI6 H2 C2 single 1.083 0.020
MI6 CL4 C3 single 1.795 0.020
MI6 C3 C5 double 1.390 0.020
MI6 C5 C6 single 1.390 0.020
MI6 H5 C5 single 1.083 0.020
MI6 C6 C7 double 1.390 0.020
MI6 H6 C6 single 1.083 0.020
MI6 C7 C8 single 1.500 0.020
MI6 C9 C8 single 1.500 0.020
MI6 C8 C12 single 1.524 0.020
MI6 C8 C31 single 1.524 0.020
MI6 O10 C9 double 1.285 0.020
MI6 N11 C9 single 1.340 0.020
MI6 HN11 N11 single 1.040 0.020
MI6 C13 C12 single 1.524 0.020
MI6 C12 N18 single 1.450 0.020
MI6 H12 C12 single 1.099 0.020
MI6 C14 C13 single 1.524 0.020
MI6 H13 C13 single 1.092 0.020
MI6 H13A C13 single 1.092 0.020
MI6 C15 C14 single 1.524 0.020
MI6 C16 C14 single 1.524 0.020
MI6 C17 C14 single 1.524 0.020
MI6 H15 C15 single 1.059 0.020
MI6 H15A C15 single 1.059 0.020
MI6 H15B C15 single 1.059 0.020
MI6 H16 C16 single 1.059 0.020
MI6 H16A C16 single 1.059 0.020
MI6 H16B C16 single 1.059 0.020
MI6 H17 C17 single 1.059 0.020
MI6 H17A C17 single 1.059 0.020
MI6 H17B C17 single 1.059 0.020
MI6 N18 C19 single 1.450 0.020
MI6 HN18 N18 single 1.010 0.020
MI6 C20 C19 single 1.500 0.020
MI6 C19 C31 single 1.524 0.020
MI6 H19 C19 single 1.099 0.020
MI6 O21 C20 double 1.220 0.020
MI6 N22 C20 single 1.330 0.020
MI6 C23 N22 single 1.450 0.020
MI6 HN22 N22 single 1.010 0.020
MI6 C24 C23 single 1.524 0.020
MI6 H23 C23 single 1.092 0.020
MI6 H23A C23 single 1.092 0.020
MI6 H24 C24 single 1.092 0.020
MI6 H24A C24 single 1.092 0.020
MI6 C31 C32 single 1.480 0.020
MI6 H31 C31 single 1.099 0.020
MI6 C32 C33 double 1.487 0.020
MI6 C32 C39 single 1.390 0.020
MI6 F34 C33 single 1.345 0.020
MI6 C33 C35 single 1.487 0.020
MI6 C35 CL36 single 1.795 0.020
MI6 C37 C35 double 1.390 0.020
MI6 C38 C37 single 1.390 0.020
MI6 H37 C37 single 1.083 0.020
MI6 C39 C38 double 1.390 0.020
MI6 H38 C38 single 1.083 0.020
MI6 H39 C39 single 1.083 0.020
MI6 N25 C24 single 1.469 0.020
MI6 N25 C26 single 1.469 0.020
MI6 C30 N25 single 1.469 0.020
MI6 O28 C29 single 1.426 0.020
MI6 C27 O28 single 1.426 0.020
MI6 C26 C27 single 1.524 0.020
MI6 C29 C30 single 1.524 0.020
MI6 H29A C29 single 1.092 0.020
MI6 H29B C29 single 1.092 0.020
MI6 H27A C27 single 1.092 0.020
MI6 H27B C27 single 1.092 0.020
MI6 H26A C26 single 1.092 0.020
MI6 H26B C26 single 1.092 0.020
MI6 H30A C30 single 1.092 0.020
MI6 H30B C30 single 1.092 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
MI6 CL36 C35 C33 120.000 3.000
MI6 CL36 C35 C37 120.000 3.000
MI6 C33 C35 C37 120.000 3.000
MI6 C35 C33 F34 120.000 3.000
MI6 C35 C33 C32 120.000 3.000
MI6 F34 C33 C32 120.000 3.000
MI6 C35 C37 H37 120.000 3.000
MI6 C35 C37 C38 120.000 3.000
MI6 H37 C37 C38 120.000 3.000
MI6 C37 C38 H38 120.000 3.000
MI6 C37 C38 C39 120.000 3.000
MI6 H38 C38 C39 120.000 3.000
MI6 C38 C39 H39 120.000 3.000
MI6 C38 C39 C32 120.000 3.000
MI6 H39 C39 C32 120.000 3.000
MI6 C39 C32 C31 120.000 3.000
MI6 C39 C32 C33 120.000 3.000
MI6 C31 C32 C33 120.000 3.000
MI6 C32 C31 H31 109.470 3.000
MI6 C32 C31 C8 109.470 3.000
MI6 C32 C31 C19 109.470 3.000
MI6 H31 C31 C8 108.340 3.000
MI6 H31 C31 C19 108.340 3.000
MI6 C8 C31 C19 111.000 3.000
MI6 C31 C8 C7 109.500 3.000
MI6 C31 C8 C9 109.470 3.000
MI6 C31 C8 C12 111.000 3.000
MI6 C7 C8 C9 108.000 3.000
MI6 C7 C8 C12 109.500 3.000
MI6 C9 C8 C12 109.470 3.000
MI6 C8 C7 C6 126.000 3.000
MI6 C8 C7 C1 120.000 3.000
MI6 C6 C7 C1 120.000 3.000
MI6 C7 C6 H6 120.000 3.000
MI6 C7 C6 C5 120.000 3.000
MI6 H6 C6 C5 120.000 3.000
MI6 C6 C5 H5 120.000 3.000
MI6 C6 C5 C3 120.000 3.000
MI6 H5 C5 C3 120.000 3.000
MI6 C5 C3 CL4 120.000 3.000
MI6 C5 C3 C2 120.000 3.000
MI6 CL4 C3 C2 120.000 3.000
MI6 C3 C2 H2 120.000 3.000
MI6 C3 C2 C1 120.000 3.000
MI6 H2 C2 C1 120.000 3.000
MI6 C8 C9 O10 108.000 3.000
MI6 C8 C9 N11 108.000 3.000
MI6 O10 C9 N11 108.000 3.000
MI6 C9 N11 HN11 126.000 3.000
MI6 C9 N11 C1 108.000 3.000
MI6 HN11 N11 C1 126.000 3.000
MI6 N11 C1 C2 132.000 3.000
MI6 N11 C1 C7 108.000 3.000
MI6 C2 C1 C7 120.000 3.000
MI6 C31 C19 H19 108.340 3.000
MI6 C31 C19 N18 110.000 3.000
MI6 C31 C19 C20 109.470 3.000
MI6 H19 C19 N18 108.550 3.000
MI6 H19 C19 C20 108.810 3.000
MI6 N18 C19 C20 111.600 3.000
MI6 C19 N18 HN18 118.500 3.000
MI6 C19 N18 C12 120.000 3.000
MI6 HN18 N18 C12 118.500 3.000
MI6 N18 C12 H12 108.550 3.000
MI6 N18 C12 C13 110.000 3.000
MI6 N18 C12 C8 110.000 3.000
MI6 H12 C12 C13 108.340 3.000
MI6 H12 C12 C8 108.340 3.000
MI6 C13 C12 C8 111.000 3.000
MI6 C12 C13 H13 109.470 3.000
MI6 C12 C13 H13A 109.470 3.000
MI6 C12 C13 C14 111.000 3.000
MI6 H13 C13 H13A 107.900 3.000
MI6 H13 C13 C14 109.470 3.000
MI6 H13A C13 C14 109.470 3.000
MI6 C13 C14 C17 111.000 3.000
MI6 C13 C14 C16 111.000 3.000
MI6 C13 C14 C15 111.000 3.000
MI6 C17 C14 C16 111.000 3.000
MI6 C17 C14 C15 111.000 3.000
MI6 C16 C14 C15 111.000 3.000
MI6 C14 C17 H17B 109.470 3.000
MI6 C14 C17 H17A 109.470 3.000
MI6 C14 C17 H17 109.470 3.000
MI6 H17B C17 H17A 109.470 3.000
MI6 H17B C17 H17 109.470 3.000
MI6 H17A C17 H17 109.470 3.000
MI6 C14 C16 H16B 109.470 3.000
MI6 C14 C16 H16A 109.470 3.000
MI6 C14 C16 H16 109.470 3.000
MI6 H16B C16 H16A 109.470 3.000
MI6 H16B C16 H16 109.470 3.000
MI6 H16A C16 H16 109.470 3.000
MI6 C14 C15 H15B 109.470 3.000
MI6 C14 C15 H15A 109.470 3.000
MI6 C14 C15 H15 109.470 3.000
MI6 H15B C15 H15A 109.470 3.000
MI6 H15B C15 H15 109.470 3.000
MI6 H15A C15 H15 109.470 3.000
MI6 C19 C20 O21 120.500 3.000
MI6 C19 C20 N22 116.500 3.000
MI6 O21 C20 N22 123.000 3.000
MI6 C20 N22 HN22 120.000 3.000
MI6 C20 N22 C23 121.500 3.000
MI6 HN22 N22 C23 118.500 3.000
MI6 N22 C23 H23 109.470 3.000
MI6 N22 C23 H23A 109.470 3.000
MI6 N22 C23 C24 112.000 3.000
MI6 H23 C23 H23A 107.900 3.000
MI6 H23 C23 C24 109.470 3.000
MI6 H23A C23 C24 109.470 3.000
MI6 C23 C24 H24 109.470 3.000
MI6 C23 C24 H24A 109.470 3.000
MI6 C23 C24 N25 109.470 3.000
MI6 H24 C24 H24A 107.900 3.000
MI6 H24 C24 N25 109.470 3.000
MI6 H24A C24 N25 109.470 3.000
MI6 C24 N25 C30 109.470 3.000
MI6 C24 N25 C26 109.470 3.000
MI6 C30 N25 C26 109.470 3.000
MI6 N25 C30 H30A 109.470 3.000
MI6 N25 C30 H30B 109.470 3.000
MI6 N25 C30 C29 109.470 3.000
MI6 H30A C30 H30B 107.900 3.000
MI6 H30A C30 C29 109.470 3.000
MI6 H30B C30 C29 109.470 3.000
MI6 C30 C29 H29A 109.470 3.000
MI6 C30 C29 H29B 109.470 3.000
MI6 C30 C29 O28 109.470 3.000
MI6 H29A C29 H29B 107.900 3.000
MI6 H29A C29 O28 109.470 3.000
MI6 H29B C29 O28 109.470 3.000
MI6 C29 O28 C27 111.800 3.000
MI6 O28 C27 H27A 109.470 3.000
MI6 O28 C27 H27B 109.470 3.000
MI6 O28 C27 C26 109.470 3.000
MI6 H27A C27 H27B 107.900 3.000
MI6 H27A C27 C26 109.470 3.000
MI6 H27B C27 C26 109.470 3.000
MI6 C27 C26 H26B 109.470 3.000
MI6 C27 C26 H26A 109.470 3.000
MI6 C27 C26 N25 109.470 3.000
MI6 H26B C26 H26A 107.900 3.000
MI6 H26B C26 N25 109.470 3.000
MI6 H26A C26 N25 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
MI6 CONST_1 CL36 C35 C33 F34 0.000 0.000 0
MI6 CONST_2 CL36 C35 C37 C38 180.000 0.000 0
MI6 CONST_3 C35 C37 C38 C39 0.000 0.000 0
MI6 CONST_4 C37 C38 C39 C32 0.000 0.000 0
MI6 CONST_5 C38 C39 C32 C31 180.000 0.000 0
MI6 CONST_6 C39 C32 C33 C35 0.000 0.000 0
MI6 var_1 C39 C32 C31 C19 -142.047 20.000 1
MI6 var_2 C32 C31 C8 C9 -120.000 20.000 1
MI6 var_3 C31 C8 C12 N18 -30.000 20.000 1
MI6 var_4 C31 C8 C7 C6 60.000 20.000 1
MI6 CONST_7 C8 C7 C6 C5 180.000 0.000 0
MI6 CONST_8 C7 C6 C5 C3 0.000 0.000 0
MI6 CONST_9 C6 C5 C3 C2 0.000 0.000 0
MI6 CONST_10 C5 C3 C2 C1 0.000 0.000 0
MI6 CONST_11 C31 C8 C9 N11 120.000 0.000 0
MI6 CONST_12 C8 C9 N11 C1 0.000 0.000 0
MI6 CONST_13 C9 N11 C1 C2 180.000 0.000 0
MI6 CONST_14 N11 C1 C2 C3 180.000 0.000 0
MI6 CONST_15 N11 C1 C7 C8 0.000 0.000 0
MI6 var_5 C32 C31 C19 C20 30.000 20.000 3
MI6 var_6 C31 C19 N18 C12 -30.000 20.000 3
MI6 var_7 C19 N18 C12 C13 150.000 20.000 3
MI6 var_8 N18 C12 C13 C14 73.041 20.000 3
MI6 var_9 C12 C13 C14 C15 67.035 20.000 1
MI6 var_10 C13 C14 C17 H17 72.849 20.000 1
MI6 var_11 C13 C14 C16 H16 59.990 20.000 1
MI6 var_12 C13 C14 C15 H15 59.980 20.000 1
MI6 var_13 C31 C19 C20 N22 54.504 20.000 3
MI6 CONST_16 C19 C20 N22 C23 180.000 0.000 0
MI6 var_14 C20 N22 C23 C24 179.958 20.000 3
MI6 var_15 N22 C23 C24 N25 179.980 20.000 3
MI6 var_16 C23 C24 N25 C30 -170.013 20.000 1
MI6 var_17 C24 N25 C26 C27 180.000 20.000 1
MI6 var_18 C24 N25 C30 C29 180.000 20.000 1
MI6 var_19 N25 C30 C29 O28 60.000 20.000 3
MI6 var_20 C30 C29 O28 C27 -60.000 20.000 1
MI6 var_21 C29 O28 C27 C26 60.000 20.000 1
MI6 var_22 O28 C27 C26 N25 -60.000 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
MI6 chir_01 C8 C7 C9 C12 negativ
MI6 chir_02 C12 C8 C13 N18 negativ
MI6 chir_03 C14 C13 C15 C16 negativ
MI6 chir_04 C19 N18 C20 C31 negativ
MI6 chir_05 C31 C8 C19 C32 negativ
MI6 chir_06 N25 C24 C26 C30 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
MI6 plan-1 C1 0.020
MI6 plan-1 C2 0.020
MI6 plan-1 C7 0.020
MI6 plan-1 N11 0.020
MI6 plan-1 C8 0.020
MI6 plan-1 C9 0.020
MI6 plan-1 C3 0.020
MI6 plan-1 H2 0.020
MI6 plan-1 C5 0.020
MI6 plan-1 C6 0.020
MI6 plan-1 CL4 0.020
MI6 plan-1 H5 0.020
MI6 plan-1 H6 0.020
MI6 plan-1 O10 0.020
MI6 plan-1 HN11 0.020
MI6 plan-2 N18 0.020
MI6 plan-2 C12 0.020
MI6 plan-2 C19 0.020
MI6 plan-2 HN18 0.020
MI6 plan-3 C20 0.020
MI6 plan-3 C19 0.020
MI6 plan-3 O21 0.020
MI6 plan-3 N22 0.020
MI6 plan-3 HN22 0.020
MI6 plan-4 N22 0.020
MI6 plan-4 C20 0.020
MI6 plan-4 C23 0.020
MI6 plan-4 HN22 0.020
MI6 plan-5 C32 0.020
MI6 plan-5 C31 0.020
MI6 plan-5 C33 0.020
MI6 plan-5 C39 0.020
MI6 plan-5 C35 0.020
MI6 plan-5 C37 0.020
MI6 plan-5 C38 0.020
MI6 plan-5 F34 0.020
MI6 plan-5 CL36 0.020
MI6 plan-5 H37 0.020
MI6 plan-5 H38 0.020
MI6 plan-5 H39 0.020
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