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
|
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
UIZ UIZ '(1R,3AS,4R,8AS,8BR)-4-(2-BENZO[1,3]D' non-polymer 70 38 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_UIZ
#
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
UIZ O21 O O 0.000 0.000 0.000 0.000
UIZ C20 C C 0.000 -0.912 -0.781 0.228
UIZ N19 N N 0.000 -1.057 -1.620 1.339
UIZ C23 C CH2 0.000 -0.066 -1.761 2.388
UIZ H231 H H 0.000 -0.588 -1.985 3.321
UIZ H232 H H 0.000 0.462 -0.810 2.487
UIZ C24 C CR6 0.000 0.918 -2.854 2.089
UIZ C25 C CR16 0.000 0.653 -4.151 2.520
UIZ H25 H H 0.000 -0.251 -4.389 3.068
UIZ C26 C CR6 0.000 1.586 -5.122 2.221
UIZ O27 O O2 0.000 1.505 -6.438 2.555
UIZ C28 C CH2 0.000 2.734 -6.942 1.993
UIZ H282 H H 0.000 2.471 -7.720 1.273
UIZ H281 H H 0.000 3.312 -7.383 2.808
UIZ O29 O O2 0.000 3.522 -5.926 1.338
UIZ C30 C CR6 0.000 2.738 -4.829 1.525
UIZ C31 C CR16 0.000 3.018 -3.550 1.091
UIZ H31 H H 0.000 3.927 -3.330 0.545
UIZ C32 C CR16 0.000 2.088 -2.549 1.380
UIZ H32 H H 0.000 2.271 -1.532 1.055
UIZ C17 C CH1 0.000 -2.220 -2.487 1.233
UIZ H17 H H 0.000 -1.898 -3.429 0.768
UIZ C1 C CH2 0.000 -2.902 -2.826 2.550
UIZ H11A H H 0.000 -3.249 -1.896 3.006
UIZ H12 H H 0.000 -2.167 -3.299 3.205
UIZ C2 C CR6 0.000 -4.071 -3.755 2.351
UIZ C27 C CR16 0.000 -4.054 -4.658 1.297
UIZ H27 H H 0.000 -3.207 -4.695 0.624
UIZ C21 C CR16 0.000 -5.137 -5.517 1.112
UIZ H21 H H 0.000 -5.133 -6.225 0.293
UIZ C19 C CR16 0.000 -6.225 -5.465 1.983
UIZ H19 H H 0.000 -7.066 -6.132 1.840
UIZ C18 C CR16 0.000 -6.231 -4.553 3.039
UIZ H18 H H 0.000 -7.076 -4.513 3.716
UIZ C11 C CR16 0.000 -5.148 -3.693 3.223
UIZ H11 H H 0.000 -5.147 -2.983 4.041
UIZ C16 C CH1 0.000 -3.100 -1.744 0.228
UIZ H16 H H 0.000 -3.747 -2.440 -0.323
UIZ C22 C CH1 0.000 -2.085 -1.073 -0.706
UIZ H22 H H 0.000 -1.780 -1.765 -1.503
UIZ C15 C CH1 0.000 -3.900 -0.554 0.771
UIZ H15 H H 0.000 -3.494 -0.263 1.749
UIZ N11 N NT 0.000 -3.722 0.563 -0.180
UIZ C12 C CH2 0.000 -5.049 1.034 -0.596
UIZ H121 H H 0.000 -5.373 0.576 -1.533
UIZ H122 H H 0.000 -5.088 2.121 -0.691
UIZ C13 C CH2 0.000 -5.966 0.589 0.531
UIZ H131 H H 0.000 -7.005 0.480 0.213
UIZ H132 H H 0.000 -5.920 1.249 1.400
UIZ C14 C CH2 0.000 -5.401 -0.771 0.897
UIZ H142 H H 0.000 -5.716 -1.558 0.208
UIZ H141 H H 0.000 -5.643 -1.067 1.920
UIZ C10 C CH1 0.000 -2.867 0.105 -1.290
UIZ H10 H H 0.000 -3.532 -0.299 -2.066
UIZ C7 C CR6 0.000 -2.014 1.171 -1.943
UIZ C6 C CR16 0.000 -1.646 1.049 -3.285
UIZ H6 H H 0.000 -1.972 0.190 -3.859
UIZ C5 C CR16 0.000 -0.859 2.031 -3.887
UIZ H5 H H 0.000 -0.575 1.935 -4.927
UIZ C8 C CR16 0.000 -1.592 2.279 -1.206
UIZ H8 H H 0.000 -1.876 2.376 -0.165
UIZ C9 C CR16 0.000 -0.805 3.261 -1.807
UIZ H9 H H 0.000 -0.480 4.121 -1.234
UIZ C4 C CR6 0.000 -0.438 3.137 -3.148
UIZ C3 C C 0.000 0.382 4.161 -3.775
UIZ N2 N NH2 0.000 0.801 4.130 -5.101
UIZ HN22 H H 0.000 0.543 3.359 -5.718
UIZ HN21 H H 0.000 1.378 4.879 -5.489
UIZ N1 N N 0.000 0.756 5.187 -3.040
UIZ HN1 H H 0.000 1.300 5.892 -3.409
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
UIZ O21 n/a C20 START
UIZ C20 O21 N19 .
UIZ N19 C20 C17 .
UIZ C23 N19 C24 .
UIZ H231 C23 . .
UIZ H232 C23 . .
UIZ C24 C23 C25 .
UIZ C25 C24 C26 .
UIZ H25 C25 . .
UIZ C26 C25 C30 .
UIZ O27 C26 C28 .
UIZ C28 O27 O29 .
UIZ H282 C28 . .
UIZ H281 C28 . .
UIZ O29 C28 . .
UIZ C30 C26 C31 .
UIZ C31 C30 C32 .
UIZ H31 C31 . .
UIZ C32 C31 H32 .
UIZ H32 C32 . .
UIZ C17 N19 C16 .
UIZ H17 C17 . .
UIZ C1 C17 C2 .
UIZ H11A C1 . .
UIZ H12 C1 . .
UIZ C2 C1 C27 .
UIZ C27 C2 C21 .
UIZ H27 C27 . .
UIZ C21 C27 C19 .
UIZ H21 C21 . .
UIZ C19 C21 C18 .
UIZ H19 C19 . .
UIZ C18 C19 C11 .
UIZ H18 C18 . .
UIZ C11 C18 H11 .
UIZ H11 C11 . .
UIZ C16 C17 C15 .
UIZ H16 C16 . .
UIZ C22 C16 H22 .
UIZ H22 C22 . .
UIZ C15 C16 N11 .
UIZ H15 C15 . .
UIZ N11 C15 C10 .
UIZ C12 N11 C13 .
UIZ H121 C12 . .
UIZ H122 C12 . .
UIZ C13 C12 C14 .
UIZ H131 C13 . .
UIZ H132 C13 . .
UIZ C14 C13 H141 .
UIZ H142 C14 . .
UIZ H141 C14 . .
UIZ C10 N11 C7 .
UIZ H10 C10 . .
UIZ C7 C10 C8 .
UIZ C6 C7 C5 .
UIZ H6 C6 . .
UIZ C5 C6 H5 .
UIZ H5 C5 . .
UIZ C8 C7 C9 .
UIZ H8 C8 . .
UIZ C9 C8 C4 .
UIZ H9 C9 . .
UIZ C4 C9 C3 .
UIZ C3 C4 N1 .
UIZ N2 C3 HN21 .
UIZ HN22 N2 . .
UIZ HN21 N2 . .
UIZ N1 C3 HN1 .
UIZ HN1 N1 . END
UIZ C4 C5 . ADD
UIZ C10 C22 . ADD
UIZ C22 C20 . ADD
UIZ C24 C32 . ADD
UIZ C30 O29 . ADD
UIZ C15 C14 . ADD
UIZ C2 C11 . 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
UIZ N1 C3 double 1.260 0.020
UIZ HN1 N1 single 0.954 0.020
UIZ N2 C3 single 1.332 0.020
UIZ C3 C4 single 1.500 0.020
UIZ HN21 N2 single 1.010 0.020
UIZ HN22 N2 single 1.010 0.020
UIZ C4 C5 double 1.390 0.020
UIZ C4 C9 single 1.390 0.020
UIZ C5 C6 single 1.390 0.020
UIZ H5 C5 single 1.083 0.020
UIZ C6 C7 double 1.390 0.020
UIZ H6 C6 single 1.083 0.020
UIZ C7 C10 single 1.480 0.020
UIZ C8 C7 single 1.390 0.020
UIZ C10 C22 single 1.524 0.020
UIZ C10 N11 single 1.469 0.020
UIZ H10 C10 single 1.099 0.020
UIZ C22 C20 single 1.500 0.020
UIZ C22 C16 single 1.524 0.020
UIZ H22 C22 single 1.099 0.020
UIZ C20 O21 double 1.220 0.020
UIZ N19 C20 single 1.330 0.020
UIZ C23 N19 single 1.455 0.020
UIZ C17 N19 single 1.455 0.020
UIZ C24 C23 single 1.511 0.020
UIZ H231 C23 single 1.092 0.020
UIZ H232 C23 single 1.092 0.020
UIZ C24 C32 double 1.390 0.020
UIZ C25 C24 single 1.390 0.020
UIZ C32 C31 single 1.390 0.020
UIZ H32 C32 single 1.083 0.020
UIZ C31 C30 double 1.390 0.020
UIZ H31 C31 single 1.083 0.020
UIZ C30 O29 single 1.370 0.020
UIZ C30 C26 single 1.487 0.020
UIZ O29 C28 single 1.426 0.020
UIZ C28 O27 single 1.426 0.020
UIZ H281 C28 single 1.092 0.020
UIZ H282 C28 single 1.092 0.020
UIZ O27 C26 single 1.370 0.020
UIZ C26 C25 double 1.390 0.020
UIZ H25 C25 single 1.083 0.020
UIZ C16 C17 single 1.524 0.020
UIZ C1 C17 single 1.524 0.020
UIZ H17 C17 single 1.099 0.020
UIZ C15 C16 single 1.524 0.020
UIZ H16 C16 single 1.099 0.020
UIZ C15 C14 single 1.524 0.020
UIZ N11 C15 single 1.469 0.020
UIZ H15 C15 single 1.099 0.020
UIZ C14 C13 single 1.524 0.020
UIZ H141 C14 single 1.092 0.020
UIZ H142 C14 single 1.092 0.020
UIZ C13 C12 single 1.524 0.020
UIZ H131 C13 single 1.092 0.020
UIZ H132 C13 single 1.092 0.020
UIZ C12 N11 single 1.469 0.020
UIZ H121 C12 single 1.092 0.020
UIZ H122 C12 single 1.092 0.020
UIZ C9 C8 double 1.390 0.020
UIZ H8 C8 single 1.083 0.020
UIZ H9 C9 single 1.083 0.020
UIZ C2 C1 single 1.511 0.020
UIZ H11A C1 single 1.092 0.020
UIZ H12 C1 single 1.092 0.020
UIZ C2 C11 double 1.390 0.020
UIZ C27 C2 single 1.390 0.020
UIZ C11 C18 single 1.390 0.020
UIZ H11 C11 single 1.083 0.020
UIZ C18 C19 double 1.390 0.020
UIZ H18 C18 single 1.083 0.020
UIZ C19 C21 single 1.390 0.020
UIZ H19 C19 single 1.083 0.020
UIZ C21 C27 double 1.390 0.020
UIZ H21 C21 single 1.083 0.020
UIZ H27 C27 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
UIZ O21 C20 N19 123.000 3.000
UIZ O21 C20 C22 120.500 3.000
UIZ N19 C20 C22 116.500 3.000
UIZ C20 N19 C23 127.000 3.000
UIZ C20 N19 C17 121.000 3.000
UIZ C23 N19 C17 112.000 3.000
UIZ N19 C23 H231 109.470 3.000
UIZ N19 C23 H232 109.470 3.000
UIZ N19 C23 C24 109.470 3.000
UIZ H231 C23 H232 107.900 3.000
UIZ H231 C23 C24 109.470 3.000
UIZ H232 C23 C24 109.470 3.000
UIZ C23 C24 C25 120.000 3.000
UIZ C23 C24 C32 120.000 3.000
UIZ C25 C24 C32 120.000 3.000
UIZ C24 C25 H25 120.000 3.000
UIZ C24 C25 C26 120.000 3.000
UIZ H25 C25 C26 120.000 3.000
UIZ C25 C26 O27 120.000 3.000
UIZ C25 C26 C30 120.000 3.000
UIZ O27 C26 C30 120.000 3.000
UIZ C26 O27 C28 120.000 3.000
UIZ O27 C28 H282 109.470 3.000
UIZ O27 C28 H281 109.470 3.000
UIZ O27 C28 O29 109.500 3.000
UIZ H282 C28 H281 107.900 3.000
UIZ H282 C28 O29 109.470 3.000
UIZ H281 C28 O29 109.470 3.000
UIZ C28 O29 C30 120.000 3.000
UIZ C26 C30 C31 120.000 3.000
UIZ C26 C30 O29 120.000 3.000
UIZ C31 C30 O29 120.000 3.000
UIZ C30 C31 H31 120.000 3.000
UIZ C30 C31 C32 120.000 3.000
UIZ H31 C31 C32 120.000 3.000
UIZ C31 C32 H32 120.000 3.000
UIZ C31 C32 C24 120.000 3.000
UIZ H32 C32 C24 120.000 3.000
UIZ N19 C17 H17 109.470 3.000
UIZ N19 C17 C1 105.000 3.000
UIZ N19 C17 C16 105.000 3.000
UIZ H17 C17 C1 108.340 3.000
UIZ H17 C17 C16 108.340 3.000
UIZ C1 C17 C16 111.000 3.000
UIZ C17 C1 H11A 109.470 3.000
UIZ C17 C1 H12 109.470 3.000
UIZ C17 C1 C2 109.470 3.000
UIZ H11A C1 H12 107.900 3.000
UIZ H11A C1 C2 109.470 3.000
UIZ H12 C1 C2 109.470 3.000
UIZ C1 C2 C27 120.000 3.000
UIZ C1 C2 C11 120.000 3.000
UIZ C27 C2 C11 120.000 3.000
UIZ C2 C27 H27 120.000 3.000
UIZ C2 C27 C21 120.000 3.000
UIZ H27 C27 C21 120.000 3.000
UIZ C27 C21 H21 120.000 3.000
UIZ C27 C21 C19 120.000 3.000
UIZ H21 C21 C19 120.000 3.000
UIZ C21 C19 H19 120.000 3.000
UIZ C21 C19 C18 120.000 3.000
UIZ H19 C19 C18 120.000 3.000
UIZ C19 C18 H18 120.000 3.000
UIZ C19 C18 C11 120.000 3.000
UIZ H18 C18 C11 120.000 3.000
UIZ C18 C11 H11 120.000 3.000
UIZ C18 C11 C2 120.000 3.000
UIZ H11 C11 C2 120.000 3.000
UIZ C17 C16 H16 108.340 3.000
UIZ C17 C16 C22 111.000 3.000
UIZ C17 C16 C15 111.000 3.000
UIZ H16 C16 C22 108.340 3.000
UIZ H16 C16 C15 108.340 3.000
UIZ C22 C16 C15 111.000 3.000
UIZ C16 C22 H22 108.340 3.000
UIZ C16 C22 C10 111.000 3.000
UIZ C16 C22 C20 109.470 3.000
UIZ C10 C22 C20 109.470 3.000
UIZ H22 C22 C10 108.340 3.000
UIZ H22 C22 C20 108.810 3.000
UIZ C16 C15 H15 108.340 3.000
UIZ C16 C15 N11 109.500 3.000
UIZ C16 C15 C14 111.000 3.000
UIZ H15 C15 N11 109.500 3.000
UIZ H15 C15 C14 108.340 3.000
UIZ N11 C15 C14 109.500 3.000
UIZ C15 N11 C12 109.470 3.000
UIZ C15 N11 C10 109.500 3.000
UIZ C12 N11 C10 109.470 3.000
UIZ N11 C12 H121 109.470 3.000
UIZ N11 C12 H122 109.470 3.000
UIZ N11 C12 C13 109.470 3.000
UIZ H121 C12 H122 107.900 3.000
UIZ H121 C12 C13 109.470 3.000
UIZ H122 C12 C13 109.470 3.000
UIZ C12 C13 H131 109.470 3.000
UIZ C12 C13 H132 109.470 3.000
UIZ C12 C13 C14 111.000 3.000
UIZ H131 C13 H132 107.900 3.000
UIZ H131 C13 C14 109.470 3.000
UIZ H132 C13 C14 109.470 3.000
UIZ C13 C14 H142 109.470 3.000
UIZ C13 C14 H141 109.470 3.000
UIZ C13 C14 C15 111.000 3.000
UIZ H142 C14 H141 107.900 3.000
UIZ H142 C14 C15 109.470 3.000
UIZ H141 C14 C15 109.470 3.000
UIZ N11 C10 H10 109.500 3.000
UIZ N11 C10 C7 109.500 3.000
UIZ N11 C10 C22 109.500 3.000
UIZ H10 C10 C7 109.470 3.000
UIZ H10 C10 C22 108.340 3.000
UIZ C7 C10 C22 109.470 3.000
UIZ C10 C7 C6 120.000 3.000
UIZ C10 C7 C8 120.000 3.000
UIZ C6 C7 C8 120.000 3.000
UIZ C7 C6 H6 120.000 3.000
UIZ C7 C6 C5 120.000 3.000
UIZ H6 C6 C5 120.000 3.000
UIZ C6 C5 H5 120.000 3.000
UIZ C6 C5 C4 120.000 3.000
UIZ H5 C5 C4 120.000 3.000
UIZ C7 C8 H8 120.000 3.000
UIZ C7 C8 C9 120.000 3.000
UIZ H8 C8 C9 120.000 3.000
UIZ C8 C9 H9 120.000 3.000
UIZ C8 C9 C4 120.000 3.000
UIZ H9 C9 C4 120.000 3.000
UIZ C9 C4 C3 120.000 3.000
UIZ C9 C4 C5 120.000 3.000
UIZ C3 C4 C5 120.000 3.000
UIZ C4 C3 N2 120.000 3.000
UIZ C4 C3 N1 120.000 3.000
UIZ N2 C3 N1 120.000 3.000
UIZ C3 N2 HN22 120.000 3.000
UIZ C3 N2 HN21 120.000 3.000
UIZ HN22 N2 HN21 120.000 3.000
UIZ C3 N1 HN1 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
UIZ CONST_1 O21 C20 N19 C17 180.000 0.000 0
UIZ var_1 C20 N19 C23 C24 -90.025 20.000 1
UIZ var_2 N19 C23 C24 C25 -90.006 20.000 2
UIZ CONST_2 C23 C24 C32 C31 180.000 0.000 0
UIZ CONST_3 C23 C24 C25 C26 180.000 0.000 0
UIZ CONST_4 C24 C25 C26 C30 0.000 0.000 0
UIZ var_3 C25 C26 O27 C28 180.000 20.000 1
UIZ var_4 C26 O27 C28 O29 0.000 20.000 1
UIZ var_5 O27 C28 O29 C30 0.000 20.000 1
UIZ CONST_5 C25 C26 C30 C31 0.000 0.000 0
UIZ var_6 C26 C30 O29 C28 0.000 20.000 1
UIZ CONST_6 C26 C30 C31 C32 0.000 0.000 0
UIZ CONST_7 C30 C31 C32 C24 0.000 0.000 0
UIZ var_7 C20 N19 C17 C16 -30.000 20.000 3
UIZ var_8 N19 C17 C1 C2 -178.470 20.000 3
UIZ var_9 C17 C1 C2 C27 29.985 20.000 2
UIZ CONST_8 C1 C2 C11 C18 180.000 0.000 0
UIZ CONST_9 C1 C2 C27 C21 180.000 0.000 0
UIZ CONST_10 C2 C27 C21 C19 0.000 0.000 0
UIZ CONST_11 C27 C21 C19 C18 0.000 0.000 0
UIZ CONST_12 C21 C19 C18 C11 0.000 0.000 0
UIZ CONST_13 C19 C18 C11 C2 0.000 0.000 0
UIZ var_10 N19 C17 C16 C15 -90.000 20.000 3
UIZ var_11 C17 C16 C22 C10 -150.000 20.000 3
UIZ var_12 C16 C22 C20 O21 -150.000 20.000 3
UIZ var_13 C17 C16 C15 N11 120.000 20.000 3
UIZ var_14 C16 C15 C14 C13 -150.000 20.000 3
UIZ var_15 C16 C15 N11 C10 0.000 20.000 1
UIZ var_16 C15 N11 C12 C13 30.000 20.000 1
UIZ var_17 N11 C12 C13 C14 -30.000 20.000 3
UIZ var_18 C12 C13 C14 C15 30.000 20.000 3
UIZ var_19 C15 N11 C10 C7 -150.000 20.000 1
UIZ var_20 N11 C10 C22 C16 30.000 20.000 3
UIZ var_21 N11 C10 C7 C8 28.370 20.000 1
UIZ CONST_14 C10 C7 C6 C5 180.000 0.000 0
UIZ CONST_15 C7 C6 C5 C4 0.000 0.000 0
UIZ CONST_16 C10 C7 C8 C9 180.000 0.000 0
UIZ CONST_17 C7 C8 C9 C4 0.000 0.000 0
UIZ CONST_18 C8 C9 C4 C3 180.000 0.000 0
UIZ CONST_19 C9 C4 C5 C6 0.000 0.000 0
UIZ var_22 C9 C4 C3 N1 0.018 20.000 1
UIZ CONST_20 C4 C3 N2 HN21 180.000 0.000 0
UIZ CONST_21 C4 C3 N1 HN1 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
UIZ chir_01 C10 C7 C22 N11 negativ
UIZ chir_02 C22 C10 C20 C16 negativ
UIZ chir_03 C17 N19 C16 C1 positiv
UIZ chir_04 C16 C22 C17 C15 negativ
UIZ chir_05 C15 C16 C14 N11 positiv
UIZ chir_06 N11 C10 C15 C12 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
UIZ plan-1 N1 0.020
UIZ plan-1 C3 0.020
UIZ plan-1 HN1 0.020
UIZ plan-1 N2 0.020
UIZ plan-1 C4 0.020
UIZ plan-1 HN22 0.020
UIZ plan-1 HN21 0.020
UIZ plan-2 N2 0.020
UIZ plan-2 C3 0.020
UIZ plan-2 HN21 0.020
UIZ plan-2 HN22 0.020
UIZ plan-3 C4 0.020
UIZ plan-3 C3 0.020
UIZ plan-3 C5 0.020
UIZ plan-3 C9 0.020
UIZ plan-3 C6 0.020
UIZ plan-3 C7 0.020
UIZ plan-3 C8 0.020
UIZ plan-3 H5 0.020
UIZ plan-3 H6 0.020
UIZ plan-3 C10 0.020
UIZ plan-3 H8 0.020
UIZ plan-3 H9 0.020
UIZ plan-4 C20 0.020
UIZ plan-4 C22 0.020
UIZ plan-4 O21 0.020
UIZ plan-4 N19 0.020
UIZ plan-5 N19 0.020
UIZ plan-5 C20 0.020
UIZ plan-5 C23 0.020
UIZ plan-5 C17 0.020
UIZ plan-6 C24 0.020
UIZ plan-6 C23 0.020
UIZ plan-6 C32 0.020
UIZ plan-6 C25 0.020
UIZ plan-6 C31 0.020
UIZ plan-6 C30 0.020
UIZ plan-6 C26 0.020
UIZ plan-6 H32 0.020
UIZ plan-6 H31 0.020
UIZ plan-6 O29 0.020
UIZ plan-6 O27 0.020
UIZ plan-6 H25 0.020
UIZ plan-7 C2 0.020
UIZ plan-7 C1 0.020
UIZ plan-7 C11 0.020
UIZ plan-7 C27 0.020
UIZ plan-7 C18 0.020
UIZ plan-7 C19 0.020
UIZ plan-7 C21 0.020
UIZ plan-7 H11 0.020
UIZ plan-7 H18 0.020
UIZ plan-7 H19 0.020
UIZ plan-7 H21 0.020
UIZ plan-7 H27 0.020
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