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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597
|
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
LZP LZP '4,4'-piperazine-1,4-diylbis{1-[3-(be' non-polymer 82 48 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LZP
#
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
LZP O7 O O 0.000 0.000 0.000 0.000
LZP C25 C C 0.000 0.819 -0.878 0.162
LZP C27 C CR6 0.000 2.215 -0.535 0.479
LZP C28 C CR16 0.000 3.163 -1.547 0.666
LZP H28 H H 0.000 2.870 -2.586 0.577
LZP C29 C CR16 0.000 4.469 -1.220 0.964
LZP H29 H H 0.000 5.202 -2.004 1.109
LZP C30 C CR16 0.000 4.846 0.106 1.078
LZP H30 H H 0.000 5.874 0.357 1.311
LZP C31 C CR6 0.000 3.913 1.118 0.894
LZP O8 O O2 0.000 4.292 2.419 1.007
LZP C32 C CH2 0.000 5.664 2.671 1.318
LZP H32 H H 0.000 6.298 2.246 0.537
LZP H32A H H 0.000 5.910 2.208 2.276
LZP C34 C CR6 0.000 5.895 4.157 1.402
LZP C35 C CR16 0.000 6.261 4.865 0.273
LZP H35 H H 0.000 6.382 4.351 -0.672
LZP C36 C CR16 0.000 6.473 6.229 0.350
LZP H36 H H 0.000 6.761 6.783 -0.535
LZP C37 C CR16 0.000 6.318 6.886 1.557
LZP H37 H H 0.000 6.484 7.954 1.617
LZP C38 C CR16 0.000 5.951 6.178 2.686
LZP H38 H H 0.000 5.827 6.692 3.631
LZP C33 C CR16 0.000 5.741 4.814 2.609
LZP H33 H H 0.000 5.455 4.260 3.495
LZP C26 C CR16 0.000 2.600 0.804 0.594
LZP H26 H H 0.000 1.872 1.593 0.450
LZP C24 C CH2 0.000 0.409 -2.323 0.038
LZP H24 H H 0.000 0.601 -2.837 0.982
LZP H24A H H 0.000 0.986 -2.798 -0.758
LZP C23 C C 0.000 -1.060 -2.402 -0.289
LZP O6 O O 0.000 -1.707 -1.389 -0.410
LZP C22 C C 0.000 -1.715 -3.729 -0.465
LZP O5 O O 0.000 -1.043 -4.740 -0.489
LZP N2 N N 0.000 -3.054 -3.808 -0.595
LZP C19 C CH2 0.000 -3.871 -2.589 -0.668
LZP H19A H H 0.000 -4.351 -2.522 -1.646
LZP H19 H H 0.000 -3.242 -1.711 -0.511
LZP C20 C CH2 0.000 -3.722 -5.115 -0.669
LZP H20 H H 0.000 -2.993 -5.913 -0.513
LZP H20A H H 0.000 -4.191 -5.237 -1.647
LZP C21 C CH2 0.000 -4.795 -5.179 0.425
LZP H21 H H 0.000 -4.321 -5.243 1.407
LZP H21A H H 0.000 -5.430 -6.054 0.272
LZP N1 N N 0.000 -5.613 -3.960 0.353
LZP C18 C CH2 0.000 -4.944 -2.654 0.426
LZP H18A H H 0.000 -4.475 -2.532 1.405
LZP H18 H H 0.000 -5.673 -1.855 0.271
LZP C17 C C 0.000 -6.953 -4.039 0.221
LZP O4 O O 0.000 -7.501 -5.121 0.244
LZP C16 C C 0.000 -7.758 -2.797 0.048
LZP O3 O O 0.000 -7.236 -1.716 0.169
LZP C15 C CH2 0.000 -9.227 -2.892 -0.279
LZP H15 H H 0.000 -9.742 -3.434 0.516
LZP H15A H H 0.000 -9.355 -3.425 -1.224
LZP C14 C C 0.000 -9.804 -1.506 -0.401
LZP O2 O O 0.000 -9.094 -0.536 -0.238
LZP C12 C CR6 0.000 -11.231 -1.328 -0.718
LZP C11 C CR16 0.000 -12.053 -2.444 -0.906
LZP H11 H H 0.000 -11.640 -3.441 -0.820
LZP C10 C CR16 0.000 -13.389 -2.273 -1.202
LZP H10 H H 0.000 -14.024 -3.138 -1.349
LZP C9 C CR16 0.000 -13.920 -1.000 -1.313
LZP H9 H H 0.000 -14.970 -0.872 -1.546
LZP C13 C CR16 0.000 -11.770 -0.044 -0.831
LZP H13 H H 0.000 -11.140 0.825 -0.686
LZP C8 C CR6 0.000 -13.113 0.114 -1.128
LZP O1 O O2 0.000 -13.641 1.362 -1.244
LZP C7 C CH2 0.000 -15.031 1.451 -1.558
LZP H7 H H 0.000 -15.613 0.956 -0.778
LZP H7A H H 0.000 -15.219 0.961 -2.516
LZP C5 C CR6 0.000 -15.435 2.900 -1.645
LZP C6 C CR16 0.000 -15.886 3.561 -0.519
LZP H6 H H 0.000 -15.949 3.038 0.427
LZP C1 C CR16 0.000 -16.256 4.891 -0.599
LZP H1 H H 0.000 -16.609 5.409 0.285
LZP C4 C CR16 0.000 -15.356 3.567 -2.853
LZP H4 H H 0.000 -15.003 3.049 -3.736
LZP C3 C CR16 0.000 -15.727 4.897 -2.934
LZP H3 H H 0.000 -15.665 5.420 -3.880
LZP C2 C CR16 0.000 -16.177 5.559 -1.806
LZP H2 H H 0.000 -16.467 6.600 -1.869
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
LZP O7 n/a C25 START
LZP C25 O7 C24 .
LZP C27 C25 C28 .
LZP C28 C27 C29 .
LZP H28 C28 . .
LZP C29 C28 C30 .
LZP H29 C29 . .
LZP C30 C29 C31 .
LZP H30 C30 . .
LZP C31 C30 C26 .
LZP O8 C31 C32 .
LZP C32 O8 C34 .
LZP H32 C32 . .
LZP H32A C32 . .
LZP C34 C32 C35 .
LZP C35 C34 C36 .
LZP H35 C35 . .
LZP C36 C35 C37 .
LZP H36 C36 . .
LZP C37 C36 C38 .
LZP H37 C37 . .
LZP C38 C37 C33 .
LZP H38 C38 . .
LZP C33 C38 H33 .
LZP H33 C33 . .
LZP C26 C31 H26 .
LZP H26 C26 . .
LZP C24 C25 C23 .
LZP H24 C24 . .
LZP H24A C24 . .
LZP C23 C24 C22 .
LZP O6 C23 . .
LZP C22 C23 N2 .
LZP O5 C22 . .
LZP N2 C22 C20 .
LZP C19 N2 H19 .
LZP H19A C19 . .
LZP H19 C19 . .
LZP C20 N2 C21 .
LZP H20 C20 . .
LZP H20A C20 . .
LZP C21 C20 N1 .
LZP H21 C21 . .
LZP H21A C21 . .
LZP N1 C21 C17 .
LZP C18 N1 H18 .
LZP H18A C18 . .
LZP H18 C18 . .
LZP C17 N1 C16 .
LZP O4 C17 . .
LZP C16 C17 C15 .
LZP O3 C16 . .
LZP C15 C16 C14 .
LZP H15 C15 . .
LZP H15A C15 . .
LZP C14 C15 C12 .
LZP O2 C14 . .
LZP C12 C14 C13 .
LZP C11 C12 C10 .
LZP H11 C11 . .
LZP C10 C11 C9 .
LZP H10 C10 . .
LZP C9 C10 H9 .
LZP H9 C9 . .
LZP C13 C12 C8 .
LZP H13 C13 . .
LZP C8 C13 O1 .
LZP O1 C8 C7 .
LZP C7 O1 C5 .
LZP H7 C7 . .
LZP H7A C7 . .
LZP C5 C7 C4 .
LZP C6 C5 C1 .
LZP H6 C6 . .
LZP C1 C6 H1 .
LZP H1 C1 . .
LZP C4 C5 C3 .
LZP H4 C4 . .
LZP C3 C4 C2 .
LZP H3 C3 . .
LZP C2 C3 H2 .
LZP H2 C2 . END
LZP C1 C2 . ADD
LZP C8 C9 . ADD
LZP C18 C19 . ADD
LZP C26 C27 . ADD
LZP C33 C34 . 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
LZP C1 C2 double 1.390 0.020
LZP C1 C6 single 1.390 0.020
LZP C2 C3 single 1.390 0.020
LZP C3 C4 double 1.390 0.020
LZP C4 C5 single 1.390 0.020
LZP C6 C5 double 1.390 0.020
LZP C5 C7 single 1.511 0.020
LZP C7 O1 single 1.426 0.020
LZP C8 C9 double 1.390 0.020
LZP C8 C13 single 1.390 0.020
LZP O1 C8 single 1.370 0.020
LZP C9 C10 single 1.390 0.020
LZP C10 C11 double 1.390 0.020
LZP C11 C12 single 1.390 0.020
LZP C13 C12 double 1.390 0.020
LZP C12 C14 single 1.500 0.020
LZP C14 C15 single 1.510 0.020
LZP O2 C14 double 1.220 0.020
LZP C15 C16 single 1.510 0.020
LZP C16 C17 single 1.460 0.020
LZP O3 C16 double 1.220 0.020
LZP C17 N1 single 1.330 0.020
LZP O4 C17 double 1.220 0.020
LZP C18 C19 single 1.524 0.020
LZP C18 N1 single 1.455 0.020
LZP C19 N2 single 1.455 0.020
LZP C21 C20 single 1.524 0.020
LZP C20 N2 single 1.455 0.020
LZP N1 C21 single 1.455 0.020
LZP N2 C22 single 1.330 0.020
LZP C22 C23 single 1.460 0.020
LZP O5 C22 double 1.220 0.020
LZP C23 C24 single 1.510 0.020
LZP O6 C23 double 1.220 0.020
LZP C24 C25 single 1.510 0.020
LZP C27 C25 single 1.500 0.020
LZP C25 O7 double 1.220 0.020
LZP C26 C27 double 1.390 0.020
LZP C26 C31 single 1.390 0.020
LZP C28 C27 single 1.390 0.020
LZP C29 C28 double 1.390 0.020
LZP C30 C29 single 1.390 0.020
LZP C31 C30 double 1.390 0.020
LZP O8 C31 single 1.370 0.020
LZP C34 C32 single 1.511 0.020
LZP C32 O8 single 1.426 0.020
LZP C33 C34 double 1.390 0.020
LZP C33 C38 single 1.390 0.020
LZP C35 C34 single 1.390 0.020
LZP C36 C35 double 1.390 0.020
LZP C37 C36 single 1.390 0.020
LZP C38 C37 double 1.390 0.020
LZP H1 C1 single 1.083 0.020
LZP H2 C2 single 1.083 0.020
LZP H3 C3 single 1.083 0.020
LZP H4 C4 single 1.083 0.020
LZP H6 C6 single 1.083 0.020
LZP H7 C7 single 1.092 0.020
LZP H7A C7 single 1.092 0.020
LZP H9 C9 single 1.083 0.020
LZP H10 C10 single 1.083 0.020
LZP H11 C11 single 1.083 0.020
LZP H13 C13 single 1.083 0.020
LZP H15 C15 single 1.092 0.020
LZP H15A C15 single 1.092 0.020
LZP H18 C18 single 1.092 0.020
LZP H18A C18 single 1.092 0.020
LZP H19 C19 single 1.092 0.020
LZP H19A C19 single 1.092 0.020
LZP H20 C20 single 1.092 0.020
LZP H20A C20 single 1.092 0.020
LZP H21 C21 single 1.092 0.020
LZP H21A C21 single 1.092 0.020
LZP H24 C24 single 1.092 0.020
LZP H24A C24 single 1.092 0.020
LZP H26 C26 single 1.083 0.020
LZP H28 C28 single 1.083 0.020
LZP H29 C29 single 1.083 0.020
LZP H30 C30 single 1.083 0.020
LZP H32 C32 single 1.092 0.020
LZP H32A C32 single 1.092 0.020
LZP H33 C33 single 1.083 0.020
LZP H35 C35 single 1.083 0.020
LZP H36 C36 single 1.083 0.020
LZP H37 C37 single 1.083 0.020
LZP H38 C38 single 1.083 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
LZP O7 C25 C27 120.500 3.000
LZP O7 C25 C24 120.500 3.000
LZP C27 C25 C24 120.000 3.000
LZP C25 C27 C28 120.000 3.000
LZP C25 C27 C26 120.000 3.000
LZP C28 C27 C26 120.000 3.000
LZP C27 C28 H28 120.000 3.000
LZP C27 C28 C29 120.000 3.000
LZP H28 C28 C29 120.000 3.000
LZP C28 C29 H29 120.000 3.000
LZP C28 C29 C30 120.000 3.000
LZP H29 C29 C30 120.000 3.000
LZP C29 C30 H30 120.000 3.000
LZP C29 C30 C31 120.000 3.000
LZP H30 C30 C31 120.000 3.000
LZP C30 C31 O8 120.000 3.000
LZP C30 C31 C26 120.000 3.000
LZP O8 C31 C26 120.000 3.000
LZP C31 O8 C32 120.000 3.000
LZP O8 C32 H32 109.470 3.000
LZP O8 C32 H32A 109.470 3.000
LZP O8 C32 C34 109.470 3.000
LZP H32 C32 H32A 107.900 3.000
LZP H32 C32 C34 109.470 3.000
LZP H32A C32 C34 109.470 3.000
LZP C32 C34 C35 120.000 3.000
LZP C32 C34 C33 120.000 3.000
LZP C35 C34 C33 120.000 3.000
LZP C34 C35 H35 120.000 3.000
LZP C34 C35 C36 120.000 3.000
LZP H35 C35 C36 120.000 3.000
LZP C35 C36 H36 120.000 3.000
LZP C35 C36 C37 120.000 3.000
LZP H36 C36 C37 120.000 3.000
LZP C36 C37 H37 120.000 3.000
LZP C36 C37 C38 120.000 3.000
LZP H37 C37 C38 120.000 3.000
LZP C37 C38 H38 120.000 3.000
LZP C37 C38 C33 120.000 3.000
LZP H38 C38 C33 120.000 3.000
LZP C38 C33 H33 120.000 3.000
LZP C38 C33 C34 120.000 3.000
LZP H33 C33 C34 120.000 3.000
LZP C31 C26 H26 120.000 3.000
LZP C31 C26 C27 120.000 3.000
LZP H26 C26 C27 120.000 3.000
LZP C25 C24 H24 109.470 3.000
LZP C25 C24 H24A 109.470 3.000
LZP C25 C24 C23 109.470 3.000
LZP H24 C24 H24A 107.900 3.000
LZP H24 C24 C23 109.470 3.000
LZP H24A C24 C23 109.470 3.000
LZP C24 C23 O6 120.500 3.000
LZP C24 C23 C22 120.000 3.000
LZP O6 C23 C22 120.500 3.000
LZP C23 C22 O5 120.500 3.000
LZP C23 C22 N2 116.500 3.000
LZP O5 C22 N2 123.000 3.000
LZP C22 N2 C19 127.000 3.000
LZP C22 N2 C20 127.000 3.000
LZP C19 N2 C20 120.000 3.000
LZP N2 C19 H19A 109.470 3.000
LZP N2 C19 H19 109.470 3.000
LZP N2 C19 C18 105.000 3.000
LZP H19A C19 H19 107.900 3.000
LZP H19A C19 C18 109.470 3.000
LZP H19 C19 C18 109.470 3.000
LZP N2 C20 H20 109.470 3.000
LZP N2 C20 H20A 109.470 3.000
LZP N2 C20 C21 105.000 3.000
LZP H20 C20 H20A 107.900 3.000
LZP H20 C20 C21 109.470 3.000
LZP H20A C20 C21 109.470 3.000
LZP C20 C21 H21 109.470 3.000
LZP C20 C21 H21A 109.470 3.000
LZP C20 C21 N1 105.000 3.000
LZP H21 C21 H21A 107.900 3.000
LZP H21 C21 N1 109.470 3.000
LZP H21A C21 N1 109.470 3.000
LZP C21 N1 C18 120.000 3.000
LZP C21 N1 C17 127.000 3.000
LZP C18 N1 C17 127.000 3.000
LZP N1 C18 H18A 109.470 3.000
LZP N1 C18 H18 109.470 3.000
LZP N1 C18 C19 105.000 3.000
LZP H18A C18 H18 107.900 3.000
LZP H18A C18 C19 109.470 3.000
LZP H18 C18 C19 109.470 3.000
LZP N1 C17 O4 123.000 3.000
LZP N1 C17 C16 116.500 3.000
LZP O4 C17 C16 120.500 3.000
LZP C17 C16 O3 120.500 3.000
LZP C17 C16 C15 120.000 3.000
LZP O3 C16 C15 120.500 3.000
LZP C16 C15 H15 109.470 3.000
LZP C16 C15 H15A 109.470 3.000
LZP C16 C15 C14 109.470 3.000
LZP H15 C15 H15A 107.900 3.000
LZP H15 C15 C14 109.470 3.000
LZP H15A C15 C14 109.470 3.000
LZP C15 C14 O2 120.500 3.000
LZP C15 C14 C12 120.000 3.000
LZP O2 C14 C12 120.500 3.000
LZP C14 C12 C11 120.000 3.000
LZP C14 C12 C13 120.000 3.000
LZP C11 C12 C13 120.000 3.000
LZP C12 C11 H11 120.000 3.000
LZP C12 C11 C10 120.000 3.000
LZP H11 C11 C10 120.000 3.000
LZP C11 C10 H10 120.000 3.000
LZP C11 C10 C9 120.000 3.000
LZP H10 C10 C9 120.000 3.000
LZP C10 C9 H9 120.000 3.000
LZP C10 C9 C8 120.000 3.000
LZP H9 C9 C8 120.000 3.000
LZP C12 C13 H13 120.000 3.000
LZP C12 C13 C8 120.000 3.000
LZP H13 C13 C8 120.000 3.000
LZP C13 C8 O1 120.000 3.000
LZP C13 C8 C9 120.000 3.000
LZP O1 C8 C9 120.000 3.000
LZP C8 O1 C7 120.000 3.000
LZP O1 C7 H7 109.470 3.000
LZP O1 C7 H7A 109.470 3.000
LZP O1 C7 C5 109.470 3.000
LZP H7 C7 H7A 107.900 3.000
LZP H7 C7 C5 109.470 3.000
LZP H7A C7 C5 109.470 3.000
LZP C7 C5 C6 120.000 3.000
LZP C7 C5 C4 120.000 3.000
LZP C6 C5 C4 120.000 3.000
LZP C5 C6 H6 120.000 3.000
LZP C5 C6 C1 120.000 3.000
LZP H6 C6 C1 120.000 3.000
LZP C6 C1 H1 120.000 3.000
LZP C6 C1 C2 120.000 3.000
LZP H1 C1 C2 120.000 3.000
LZP C5 C4 H4 120.000 3.000
LZP C5 C4 C3 120.000 3.000
LZP H4 C4 C3 120.000 3.000
LZP C4 C3 H3 120.000 3.000
LZP C4 C3 C2 120.000 3.000
LZP H3 C3 C2 120.000 3.000
LZP C3 C2 H2 120.000 3.000
LZP C3 C2 C1 120.000 3.000
LZP H2 C2 C1 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
LZP var_1 O7 C25 C27 C28 179.984 20.000 1
LZP CONST_1 C25 C27 C28 C29 180.000 0.000 0
LZP CONST_2 C27 C28 C29 C30 0.000 0.000 0
LZP CONST_3 C28 C29 C30 C31 0.000 0.000 0
LZP CONST_4 C29 C30 C31 C26 0.000 0.000 0
LZP var_2 C30 C31 O8 C32 -0.117 20.000 1
LZP var_3 C31 O8 C32 C34 -179.992 20.000 1
LZP var_4 O8 C32 C34 C35 -89.992 20.000 2
LZP CONST_5 C32 C34 C35 C36 180.000 0.000 0
LZP CONST_6 C34 C35 C36 C37 0.000 0.000 0
LZP CONST_7 C35 C36 C37 C38 0.000 0.000 0
LZP CONST_8 C36 C37 C38 C33 0.000 0.000 0
LZP CONST_9 C37 C38 C33 C34 0.000 0.000 0
LZP CONST_10 C38 C33 C34 C32 180.000 0.000 0
LZP CONST_11 C30 C31 C26 C27 0.000 0.000 0
LZP CONST_12 C31 C26 C27 C25 180.000 0.000 0
LZP var_5 O7 C25 C24 C23 -0.014 20.000 3
LZP var_6 C25 C24 C23 C22 179.973 20.000 3
LZP var_7 C24 C23 C22 N2 171.959 20.000 1
LZP CONST_13 C23 C22 N2 C20 180.000 0.000 0
LZP var_8 C22 N2 C19 C18 -120.000 20.000 1
LZP var_9 C22 N2 C20 C21 120.000 20.000 1
LZP var_10 N2 C20 C21 N1 60.000 20.000 3
LZP var_11 C20 C21 N1 C17 120.000 20.000 1
LZP var_12 C21 N1 C18 C19 60.000 20.000 1
LZP var_13 N1 C18 C19 N2 -60.000 20.000 3
LZP CONST_14 C21 N1 C17 C16 180.000 0.000 0
LZP var_14 N1 C17 C16 C15 172.008 20.000 1
LZP var_15 C17 C16 C15 C14 179.981 20.000 3
LZP var_16 C16 C15 C14 C12 179.977 20.000 3
LZP var_17 C15 C14 C12 C13 179.956 20.000 1
LZP CONST_15 C14 C12 C11 C10 180.000 0.000 0
LZP CONST_16 C12 C11 C10 C9 0.000 0.000 0
LZP CONST_17 C11 C10 C9 C8 0.000 0.000 0
LZP CONST_18 C14 C12 C13 C8 180.000 0.000 0
LZP CONST_19 C12 C13 C8 O1 180.000 0.000 0
LZP CONST_20 C13 C8 C9 C10 0.000 0.000 0
LZP var_18 C13 C8 O1 C7 179.703 20.000 1
LZP var_19 C8 O1 C7 C5 179.955 20.000 1
LZP var_20 O1 C7 C5 C4 89.974 20.000 2
LZP CONST_21 C7 C5 C6 C1 180.000 0.000 0
LZP CONST_22 C5 C6 C1 C2 0.000 0.000 0
LZP CONST_23 C6 C1 C2 C3 0.000 0.000 0
LZP CONST_24 C7 C5 C4 C3 180.000 0.000 0
LZP CONST_25 C5 C4 C3 C2 0.000 0.000 0
LZP CONST_26 C4 C3 C2 C1 0.000 0.000 0
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
LZP plan-1 C1 0.020
LZP plan-1 C2 0.020
LZP plan-1 C6 0.020
LZP plan-1 H1 0.020
LZP plan-1 C3 0.020
LZP plan-1 C4 0.020
LZP plan-1 C5 0.020
LZP plan-1 H2 0.020
LZP plan-1 H3 0.020
LZP plan-1 H4 0.020
LZP plan-1 C7 0.020
LZP plan-1 H6 0.020
LZP plan-2 C8 0.020
LZP plan-2 C9 0.020
LZP plan-2 C13 0.020
LZP plan-2 O1 0.020
LZP plan-2 C10 0.020
LZP plan-2 C11 0.020
LZP plan-2 C12 0.020
LZP plan-2 H9 0.020
LZP plan-2 H10 0.020
LZP plan-2 H11 0.020
LZP plan-2 C14 0.020
LZP plan-2 H13 0.020
LZP plan-3 C14 0.020
LZP plan-3 C12 0.020
LZP plan-3 C15 0.020
LZP plan-3 O2 0.020
LZP plan-4 C16 0.020
LZP plan-4 C15 0.020
LZP plan-4 C17 0.020
LZP plan-4 O3 0.020
LZP plan-5 C17 0.020
LZP plan-5 C16 0.020
LZP plan-5 N1 0.020
LZP plan-5 O4 0.020
LZP plan-6 N1 0.020
LZP plan-6 C17 0.020
LZP plan-6 C18 0.020
LZP plan-6 C21 0.020
LZP plan-7 N2 0.020
LZP plan-7 C19 0.020
LZP plan-7 C20 0.020
LZP plan-7 C22 0.020
LZP plan-8 C22 0.020
LZP plan-8 N2 0.020
LZP plan-8 C23 0.020
LZP plan-8 O5 0.020
LZP plan-9 C23 0.020
LZP plan-9 C22 0.020
LZP plan-9 C24 0.020
LZP plan-9 O6 0.020
LZP plan-10 C25 0.020
LZP plan-10 C24 0.020
LZP plan-10 C27 0.020
LZP plan-10 O7 0.020
LZP plan-11 C26 0.020
LZP plan-11 C27 0.020
LZP plan-11 C31 0.020
LZP plan-11 H26 0.020
LZP plan-11 C28 0.020
LZP plan-11 C29 0.020
LZP plan-11 C30 0.020
LZP plan-11 C25 0.020
LZP plan-11 H28 0.020
LZP plan-11 H29 0.020
LZP plan-11 H30 0.020
LZP plan-11 O8 0.020
LZP plan-12 C33 0.020
LZP plan-12 C34 0.020
LZP plan-12 C38 0.020
LZP plan-12 H33 0.020
LZP plan-12 C35 0.020
LZP plan-12 C36 0.020
LZP plan-12 C37 0.020
LZP plan-12 C32 0.020
LZP plan-12 H35 0.020
LZP plan-12 H36 0.020
LZP plan-12 H37 0.020
LZP plan-12 H38 0.020
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