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
|
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
LGL LGL '"1-(3-(5-OXO-4,5-DIHYDRO-1H-1,2,4-TR' non-polymer 72 44 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LGL
#
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
LGL F44 F F 0.000 0.000 0.000 0.000
LGL C32 C CT 0.000 -0.223 -1.216 0.655
LGL F42 F F 0.000 -0.076 -1.037 2.035
LGL F43 F F 0.000 0.703 -2.164 0.206
LGL C21 C CR5 0.000 -1.619 -1.699 0.357
LGL N33 N NRD5 0.000 -2.002 -2.956 0.302
LGL N35 N NR5 0.000 -3.374 -3.002 0.000
LGL C18 C CR6 0.000 -4.154 -4.157 -0.141
LGL C12 C CR16 0.000 -4.009 -5.204 0.758
LGL H12 H H 0.000 -3.294 -5.129 1.568
LGL C15 C CR6 0.000 -4.787 -6.352 0.614
LGL C22 C CR5 0.000 -4.640 -7.472 1.569
LGL N36 N NR15 0.000 -5.351 -8.655 1.541
LGL HN36 H H 0.000 -6.081 -8.911 0.845
LGL N34 N NRD5 0.000 -3.820 -7.507 2.582
LGL N37 N NR15 0.000 -3.986 -8.736 3.234
LGL HN37 H H 0.000 -3.471 -9.060 4.077
LGL C24 C CR5 0.000 -4.938 -9.422 2.568
LGL O41 O O 0.000 -5.351 -10.534 2.848
LGL C7 C CR16 0.000 -5.706 -6.439 -0.432
LGL H7 H H 0.000 -6.312 -7.329 -0.547
LGL C9 C CR16 0.000 -5.071 -4.255 -1.179
LGL H9 H H 0.000 -5.183 -3.437 -1.880
LGL C3 C CR16 0.000 -5.842 -5.393 -1.321
LGL H3 H H 0.000 -6.556 -5.464 -2.132
LGL C20 C CR5 0.000 -3.802 -1.726 -0.131
LGL C23 C C 0.000 -5.122 -1.161 -0.452
LGL O40 O O 0.000 -6.121 -1.855 -0.494
LGL N38 N N 0.000 -5.171 0.167 -0.699
LGL C28 C CH2 0.000 -3.974 0.971 -0.910
LGL H28 H H 0.000 -4.246 2.019 -0.771
LGL H28A H H 0.000 -3.645 0.816 -1.940
LGL C25 C CH2 0.000 -2.840 0.605 0.049
LGL H25A H H 0.000 -3.065 0.984 1.048
LGL H25 H H 0.000 -1.903 1.042 -0.302
LGL C16 C CR5 0.000 -2.710 -0.895 0.097
LGL C19 C CR6 0.000 -6.419 0.795 -0.754
LGL C10 C CR16 0.000 -7.280 0.724 0.335
LGL H10 H H 0.000 -6.983 0.183 1.225
LGL C11 C CR16 0.000 -6.797 1.490 -1.897
LGL H11 H H 0.000 -6.124 1.545 -2.744
LGL C6 C CR16 0.000 -8.026 2.110 -1.953
LGL H6 H H 0.000 -8.320 2.652 -2.844
LGL C13 C CR6 0.000 -8.892 2.039 -0.863
LGL C5 C CR16 0.000 -8.511 1.343 0.283
LGL H5 H H 0.000 -9.181 1.287 1.131
LGL C14 C CR6 0.000 -10.216 2.705 -0.921
LGL C4 C CR16 0.000 -11.379 1.968 -0.706
LGL H4 H H 0.000 -11.318 0.908 -0.496
LGL C1 C CR16 0.000 -12.609 2.593 -0.762
LGL H1 H H 0.000 -13.514 2.021 -0.594
LGL C17 C CR6 0.000 -10.302 4.069 -1.193
LGL C8 C CR16 0.000 -11.537 4.683 -1.247
LGL H8 H H 0.000 -11.604 5.743 -1.458
LGL C2 C CR16 0.000 -12.688 3.947 -1.031
LGL H2 H H 0.000 -13.655 4.434 -1.074
LGL C31 C CH2 0.000 -9.049 4.873 -1.428
LGL H31 H H 0.000 -9.312 5.837 -1.867
LGL H31A H H 0.000 -8.392 4.330 -2.111
LGL N39 N NT 0.000 -8.357 5.087 -0.150
LGL C30 C CH2 0.000 -9.112 6.035 0.710
LGL H30 H H 0.000 -9.916 5.536 1.255
LGL H30A H H 0.000 -9.524 6.866 0.134
LGL C27 C CH2 0.000 -8.065 6.569 1.712
LGL H27A H H 0.000 -8.075 6.002 2.645
LGL H27 H H 0.000 -8.220 7.628 1.929
LGL C29 C CH2 0.000 -7.044 5.750 -0.359
LGL H29 H H 0.000 -7.101 6.533 -1.119
LGL H29A H H 0.000 -6.267 5.034 -0.634
LGL C26 C CH2 0.000 -6.705 6.381 1.008
LGL H26A H H 0.000 -6.216 7.351 0.893
LGL H26 H H 0.000 -6.071 5.725 1.608
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
LGL F44 n/a C32 START
LGL C32 F44 C21 .
LGL F42 C32 . .
LGL F43 C32 . .
LGL C21 C32 N33 .
LGL N33 C21 N35 .
LGL N35 N33 C20 .
LGL C18 N35 C9 .
LGL C12 C18 C15 .
LGL H12 C12 . .
LGL C15 C12 C7 .
LGL C22 C15 N34 .
LGL N36 C22 HN36 .
LGL HN36 N36 . .
LGL N34 C22 N37 .
LGL N37 N34 C24 .
LGL HN37 N37 . .
LGL C24 N37 O41 .
LGL O41 C24 . .
LGL C7 C15 H7 .
LGL H7 C7 . .
LGL C9 C18 C3 .
LGL H9 C9 . .
LGL C3 C9 H3 .
LGL H3 C3 . .
LGL C20 N35 C23 .
LGL C23 C20 N38 .
LGL O40 C23 . .
LGL N38 C23 C19 .
LGL C28 N38 C25 .
LGL H28 C28 . .
LGL H28A C28 . .
LGL C25 C28 C16 .
LGL H25A C25 . .
LGL H25 C25 . .
LGL C16 C25 . .
LGL C19 N38 C11 .
LGL C10 C19 H10 .
LGL H10 C10 . .
LGL C11 C19 C6 .
LGL H11 C11 . .
LGL C6 C11 C13 .
LGL H6 C6 . .
LGL C13 C6 C14 .
LGL C5 C13 H5 .
LGL H5 C5 . .
LGL C14 C13 C17 .
LGL C4 C14 C1 .
LGL H4 C4 . .
LGL C1 C4 H1 .
LGL H1 C1 . .
LGL C17 C14 C31 .
LGL C8 C17 C2 .
LGL H8 C8 . .
LGL C2 C8 H2 .
LGL H2 C2 . .
LGL C31 C17 N39 .
LGL H31 C31 . .
LGL H31A C31 . .
LGL N39 C31 C29 .
LGL C30 N39 C27 .
LGL H30 C30 . .
LGL H30A C30 . .
LGL C27 C30 H27 .
LGL H27A C27 . .
LGL H27 C27 . .
LGL C29 N39 C26 .
LGL H29 C29 . .
LGL H29A C29 . .
LGL C26 C29 H26 .
LGL H26A C26 . .
LGL H26 C26 . END
LGL C1 C2 . ADD
LGL C3 C7 . ADD
LGL C5 C10 . ADD
LGL C16 C20 . ADD
LGL C16 C21 . ADD
LGL C24 N36 . ADD
LGL C26 C27 . 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
LGL C1 C2 double 1.390 0.020
LGL C1 C4 single 1.390 0.020
LGL C2 C8 single 1.390 0.020
LGL C3 C7 double 1.390 0.020
LGL C3 C9 single 1.390 0.020
LGL C4 C14 double 1.390 0.020
LGL C5 C10 double 1.390 0.020
LGL C5 C13 single 1.390 0.020
LGL C6 C11 single 1.390 0.020
LGL C13 C6 double 1.390 0.020
LGL C7 C15 single 1.390 0.020
LGL C8 C17 double 1.390 0.020
LGL C9 C18 double 1.390 0.020
LGL C10 C19 single 1.390 0.020
LGL C11 C19 double 1.390 0.020
LGL C15 C12 double 1.390 0.020
LGL C12 C18 single 1.390 0.020
LGL C14 C13 single 1.487 0.020
LGL C17 C14 single 1.487 0.020
LGL C22 C15 single 1.490 0.020
LGL C16 C20 double 1.490 0.020
LGL C16 C21 single 1.490 0.020
LGL C16 C25 single 1.510 0.020
LGL C31 C17 single 1.511 0.020
LGL C18 N35 single 1.337 0.020
LGL C19 N38 single 1.400 0.020
LGL C23 C20 single 1.490 0.020
LGL C20 N35 single 1.337 0.020
LGL C21 C32 single 1.500 0.020
LGL N33 C21 double 1.350 0.020
LGL N34 C22 double 1.350 0.020
LGL N36 C22 single 1.340 0.020
LGL N38 C23 single 1.330 0.020
LGL O40 C23 double 1.220 0.020
LGL C24 N36 single 1.340 0.020
LGL C24 N37 single 1.340 0.020
LGL O41 C24 double 1.285 0.020
LGL C25 C28 single 1.524 0.020
LGL C26 C27 single 1.524 0.020
LGL C26 C29 single 1.524 0.020
LGL C27 C30 single 1.524 0.020
LGL C28 N38 single 1.455 0.020
LGL C29 N39 single 1.469 0.020
LGL C30 N39 single 1.469 0.020
LGL N39 C31 single 1.469 0.020
LGL F42 C32 single 1.320 0.020
LGL F43 C32 single 1.320 0.020
LGL C32 F44 single 1.320 0.020
LGL N35 N33 single 1.402 0.020
LGL N37 N34 single 1.402 0.020
LGL H1 C1 single 1.083 0.020
LGL H2 C2 single 1.083 0.020
LGL H3 C3 single 1.083 0.020
LGL H4 C4 single 1.083 0.020
LGL H5 C5 single 1.083 0.020
LGL H6 C6 single 1.083 0.020
LGL H7 C7 single 1.083 0.020
LGL H8 C8 single 1.083 0.020
LGL H9 C9 single 1.083 0.020
LGL H10 C10 single 1.083 0.020
LGL H11 C11 single 1.083 0.020
LGL H12 C12 single 1.083 0.020
LGL H25 C25 single 1.092 0.020
LGL H25A C25 single 1.092 0.020
LGL H26 C26 single 1.092 0.020
LGL H26A C26 single 1.092 0.020
LGL H27 C27 single 1.092 0.020
LGL H27A C27 single 1.092 0.020
LGL H28 C28 single 1.092 0.020
LGL H28A C28 single 1.092 0.020
LGL H29 C29 single 1.092 0.020
LGL H29A C29 single 1.092 0.020
LGL H30 C30 single 1.092 0.020
LGL H30A C30 single 1.092 0.020
LGL H31 C31 single 1.092 0.020
LGL H31A C31 single 1.092 0.020
LGL HN36 N36 single 1.040 0.020
LGL HN37 N37 single 1.040 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
LGL F44 C32 F42 109.470 3.000
LGL F44 C32 F43 109.470 3.000
LGL F44 C32 C21 109.500 3.000
LGL F42 C32 F43 109.470 3.000
LGL F42 C32 C21 109.500 3.000
LGL F43 C32 C21 109.500 3.000
LGL C32 C21 N33 108.000 3.000
LGL C32 C21 C16 126.000 3.000
LGL N33 C21 C16 108.000 3.000
LGL C21 N33 N35 108.000 3.000
LGL N33 N35 C18 108.000 3.000
LGL N33 N35 C20 108.000 3.000
LGL C18 N35 C20 108.000 3.000
LGL N35 C18 C12 132.000 3.000
LGL N35 C18 C9 132.000 3.000
LGL C12 C18 C9 120.000 3.000
LGL C18 C12 H12 120.000 3.000
LGL C18 C12 C15 120.000 3.000
LGL H12 C12 C15 120.000 3.000
LGL C12 C15 C22 120.000 3.000
LGL C12 C15 C7 120.000 3.000
LGL C22 C15 C7 120.000 3.000
LGL C15 C22 N36 108.000 3.000
LGL C15 C22 N34 126.000 3.000
LGL N36 C22 N34 108.000 3.000
LGL C22 N36 HN36 126.000 3.000
LGL C22 N36 C24 108.000 3.000
LGL HN36 N36 C24 126.000 3.000
LGL C22 N34 N37 108.000 3.000
LGL N34 N37 HN37 108.000 3.000
LGL N34 N37 C24 108.000 3.000
LGL HN37 N37 C24 126.000 3.000
LGL N37 C24 O41 108.000 3.000
LGL N37 C24 N36 108.000 3.000
LGL O41 C24 N36 108.000 3.000
LGL C15 C7 H7 120.000 3.000
LGL C15 C7 C3 120.000 3.000
LGL H7 C7 C3 120.000 3.000
LGL C18 C9 H9 120.000 3.000
LGL C18 C9 C3 120.000 3.000
LGL H9 C9 C3 120.000 3.000
LGL C9 C3 H3 120.000 3.000
LGL C9 C3 C7 120.000 3.000
LGL H3 C3 C7 120.000 3.000
LGL N35 C20 C23 126.000 3.000
LGL N35 C20 C16 108.000 3.000
LGL C23 C20 C16 117.000 3.000
LGL C20 C23 O40 120.500 3.000
LGL C20 C23 N38 120.000 3.000
LGL O40 C23 N38 123.000 3.000
LGL C23 N38 C28 127.000 3.000
LGL C23 N38 C19 120.000 3.000
LGL C28 N38 C19 120.000 3.000
LGL N38 C28 H28 109.470 3.000
LGL N38 C28 H28A 109.470 3.000
LGL N38 C28 C25 105.000 3.000
LGL H28 C28 H28A 107.900 3.000
LGL H28 C28 C25 109.470 3.000
LGL H28A C28 C25 109.470 3.000
LGL C28 C25 H25A 109.470 3.000
LGL C28 C25 H25 109.470 3.000
LGL C28 C25 C16 109.470 3.000
LGL H25A C25 H25 107.900 3.000
LGL H25A C25 C16 109.470 3.000
LGL H25 C25 C16 109.470 3.000
LGL C25 C16 C20 126.000 3.000
LGL C25 C16 C21 126.000 3.000
LGL C20 C16 C21 108.000 3.000
LGL N38 C19 C10 120.000 3.000
LGL N38 C19 C11 120.000 3.000
LGL C10 C19 C11 120.000 3.000
LGL C19 C10 H10 120.000 3.000
LGL C19 C10 C5 120.000 3.000
LGL H10 C10 C5 120.000 3.000
LGL C19 C11 H11 120.000 3.000
LGL C19 C11 C6 120.000 3.000
LGL H11 C11 C6 120.000 3.000
LGL C11 C6 H6 120.000 3.000
LGL C11 C6 C13 120.000 3.000
LGL H6 C6 C13 120.000 3.000
LGL C6 C13 C5 120.000 3.000
LGL C6 C13 C14 120.000 3.000
LGL C5 C13 C14 120.000 3.000
LGL C13 C5 H5 120.000 3.000
LGL C13 C5 C10 120.000 3.000
LGL H5 C5 C10 120.000 3.000
LGL C13 C14 C4 120.000 3.000
LGL C13 C14 C17 120.000 3.000
LGL C4 C14 C17 120.000 3.000
LGL C14 C4 H4 120.000 3.000
LGL C14 C4 C1 120.000 3.000
LGL H4 C4 C1 120.000 3.000
LGL C4 C1 H1 120.000 3.000
LGL C4 C1 C2 120.000 3.000
LGL H1 C1 C2 120.000 3.000
LGL C14 C17 C8 120.000 3.000
LGL C14 C17 C31 120.000 3.000
LGL C8 C17 C31 120.000 3.000
LGL C17 C8 H8 120.000 3.000
LGL C17 C8 C2 120.000 3.000
LGL H8 C8 C2 120.000 3.000
LGL C8 C2 H2 120.000 3.000
LGL C8 C2 C1 120.000 3.000
LGL H2 C2 C1 120.000 3.000
LGL C17 C31 H31 109.470 3.000
LGL C17 C31 H31A 109.470 3.000
LGL C17 C31 N39 109.500 3.000
LGL H31 C31 H31A 107.900 3.000
LGL H31 C31 N39 109.470 3.000
LGL H31A C31 N39 109.470 3.000
LGL C31 N39 C30 109.470 3.000
LGL C31 N39 C29 109.470 3.000
LGL C30 N39 C29 109.470 3.000
LGL N39 C30 H30 109.470 3.000
LGL N39 C30 H30A 109.470 3.000
LGL N39 C30 C27 109.470 3.000
LGL H30 C30 H30A 107.900 3.000
LGL H30 C30 C27 109.470 3.000
LGL H30A C30 C27 109.470 3.000
LGL C30 C27 H27A 109.470 3.000
LGL C30 C27 H27 109.470 3.000
LGL C30 C27 C26 111.000 3.000
LGL H27A C27 H27 107.900 3.000
LGL H27A C27 C26 109.470 3.000
LGL H27 C27 C26 109.470 3.000
LGL N39 C29 H29 109.470 3.000
LGL N39 C29 H29A 109.470 3.000
LGL N39 C29 C26 109.470 3.000
LGL H29 C29 H29A 107.900 3.000
LGL H29 C29 C26 109.470 3.000
LGL H29A C29 C26 109.470 3.000
LGL C29 C26 H26A 109.470 3.000
LGL C29 C26 H26 109.470 3.000
LGL C29 C26 C27 111.000 3.000
LGL H26A C26 H26 107.900 3.000
LGL H26A C26 C27 109.470 3.000
LGL H26 C26 C27 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
LGL var_1 F44 C32 C21 N33 150.022 20.000 1
LGL CONST_1 C32 C21 N33 N35 180.000 0.000 0
LGL CONST_2 C21 N33 N35 C20 0.000 0.000 0
LGL var_2 N33 N35 C18 C9 -137.142 20.000 1
LGL CONST_3 N35 C18 C12 C15 180.000 0.000 0
LGL CONST_4 C18 C12 C15 C7 0.000 0.000 0
LGL var_3 C12 C15 C22 N34 -0.052 20.000 1
LGL CONST_5 C15 C22 N36 C24 180.000 0.000 0
LGL CONST_6 C15 C22 N34 N37 180.000 0.000 0
LGL CONST_7 C22 N34 N37 C24 0.000 0.000 0
LGL CONST_8 N34 N37 C24 O41 180.000 0.000 0
LGL CONST_9 N37 C24 N36 C22 0.000 0.000 0
LGL CONST_10 C12 C15 C7 C3 0.000 0.000 0
LGL CONST_11 N35 C18 C9 C3 180.000 0.000 0
LGL CONST_12 C18 C9 C3 C7 0.000 0.000 0
LGL CONST_13 C9 C3 C7 C15 0.000 0.000 0
LGL CONST_14 N33 N35 C20 C23 180.000 0.000 0
LGL var_4 N35 C20 C23 N38 180.000 20.000 1
LGL CONST_15 C20 C23 N38 C19 180.000 0.000 0
LGL var_5 C23 N38 C28 C25 -30.000 20.000 1
LGL var_6 N38 C28 C25 C16 60.000 20.000 3
LGL var_7 C28 C25 C16 C20 -30.000 20.000 2
LGL CONST_16 C25 C16 C20 N35 180.000 0.000 0
LGL CONST_17 C25 C16 C21 C32 0.000 0.000 0
LGL var_8 C23 N38 C19 C11 -122.819 20.000 1
LGL CONST_18 N38 C19 C10 C5 180.000 0.000 0
LGL CONST_19 N38 C19 C11 C6 180.000 0.000 0
LGL CONST_20 C19 C11 C6 C13 0.000 0.000 0
LGL CONST_21 C11 C6 C13 C14 180.000 0.000 0
LGL CONST_22 C6 C13 C5 C10 0.000 0.000 0
LGL CONST_23 C13 C5 C10 C19 0.000 0.000 0
LGL CONST_24 C6 C13 C14 C17 0.000 0.000 0
LGL CONST_25 C13 C14 C4 C1 180.000 0.000 0
LGL CONST_26 C14 C4 C1 C2 0.000 0.000 0
LGL CONST_27 C4 C1 C2 C8 0.000 0.000 0
LGL CONST_28 C13 C14 C17 C31 0.000 0.000 0
LGL CONST_29 C14 C17 C8 C2 0.000 0.000 0
LGL CONST_30 C17 C8 C2 C1 0.000 0.000 0
LGL var_9 C14 C17 C31 N39 -74.149 20.000 2
LGL var_10 C17 C31 N39 C29 173.955 20.000 1
LGL var_11 C31 N39 C30 C27 -150.000 20.000 1
LGL var_12 N39 C30 C27 C26 30.000 20.000 3
LGL var_13 C31 N39 C29 C26 150.000 20.000 1
LGL var_14 N39 C29 C26 C27 -30.000 20.000 3
LGL var_15 C29 C26 C27 C30 0.000 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
LGL chir_01 C32 C21 F42 F43 negativ
LGL chir_02 N39 C29 C30 C31 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
LGL plan-1 C1 0.020
LGL plan-1 C2 0.020
LGL plan-1 C4 0.020
LGL plan-1 H1 0.020
LGL plan-1 C8 0.020
LGL plan-1 C14 0.020
LGL plan-1 C17 0.020
LGL plan-1 H2 0.020
LGL plan-1 H4 0.020
LGL plan-1 H8 0.020
LGL plan-1 C13 0.020
LGL plan-1 C31 0.020
LGL plan-2 C3 0.020
LGL plan-2 C7 0.020
LGL plan-2 C9 0.020
LGL plan-2 H3 0.020
LGL plan-2 C12 0.020
LGL plan-2 C15 0.020
LGL plan-2 C18 0.020
LGL plan-2 H7 0.020
LGL plan-2 H9 0.020
LGL plan-2 H12 0.020
LGL plan-2 C22 0.020
LGL plan-2 N35 0.020
LGL plan-3 C5 0.020
LGL plan-3 C10 0.020
LGL plan-3 C13 0.020
LGL plan-3 H5 0.020
LGL plan-3 C6 0.020
LGL plan-3 C11 0.020
LGL plan-3 C19 0.020
LGL plan-3 H6 0.020
LGL plan-3 H10 0.020
LGL plan-3 H11 0.020
LGL plan-3 C14 0.020
LGL plan-3 N38 0.020
LGL plan-4 C16 0.020
LGL plan-4 C20 0.020
LGL plan-4 C21 0.020
LGL plan-4 C25 0.020
LGL plan-4 N33 0.020
LGL plan-4 N35 0.020
LGL plan-4 C23 0.020
LGL plan-4 C32 0.020
LGL plan-4 C18 0.020
LGL plan-5 C22 0.020
LGL plan-5 C15 0.020
LGL plan-5 N34 0.020
LGL plan-5 N36 0.020
LGL plan-5 C24 0.020
LGL plan-5 N37 0.020
LGL plan-5 O41 0.020
LGL plan-5 HN36 0.020
LGL plan-5 HN37 0.020
LGL plan-6 C23 0.020
LGL plan-6 C20 0.020
LGL plan-6 N38 0.020
LGL plan-6 O40 0.020
LGL plan-7 N38 0.020
LGL plan-7 C19 0.020
LGL plan-7 C23 0.020
LGL plan-7 C28 0.020
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