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
|
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
HUD HUD '"TERT-BUTYL [(1S)-1-{[(1R,2S,5S)-2-(' non-polymer 78 36 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HUD
#
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
HUD O34 O O 0.000 0.000 0.000 0.000
HUD C36 C C 0.000 -0.727 0.723 0.660
HUD N35 N NH2 0.000 -1.019 2.045 0.451
HUD H352 H H 0.000 -1.646 2.544 1.078
HUD H351 H H 0.000 -0.613 2.549 -0.333
HUD C33 C C 0.000 -1.378 0.161 1.890
HUD O32 O O 0.000 -0.622 -0.251 2.762
HUD C27 C CH1 0.000 -2.892 0.216 2.019
HUD H27 H H 0.000 -3.154 1.139 2.555
HUD C28 C CH2 0.000 -3.408 -0.970 2.837
HUD H281 H H 0.000 -4.494 -0.879 2.908
HUD H282 H H 0.000 -2.971 -0.901 3.836
HUD C29 C CH1 0.000 -3.054 -2.294 2.224
HUD H29 H H 0.000 -2.094 -2.335 1.691
HUD C31 C CH2 0.000 -4.147 -3.139 1.664
HUD H311 H H 0.000 -4.015 -3.921 0.913
HUD H312 H H 0.000 -5.213 -2.997 1.855
HUD C30 C CH2 0.000 -3.459 -3.542 2.935
HUD H302 H H 0.000 -2.604 -4.219 2.999
HUD H301 H H 0.000 -3.802 -3.295 3.941
HUD N26 N NH1 0.000 -3.506 0.268 0.711
HUD HN26 H H 0.000 -3.064 -0.232 -0.047
HUD C24 C C 0.000 -4.668 0.967 0.449
HUD O25 O O 0.000 -5.322 1.620 1.253
HUD C18 C CH1 0.000 -5.121 0.883 -0.974
HUD H18 H H 0.000 -4.799 -0.059 -1.440
HUD C19 C CH1 0.000 -4.675 2.066 -1.776
HUD H19 H H 0.000 -3.748 2.569 -1.466
HUD C21 C CT 0.000 -5.136 2.272 -3.195
HUD C23 C CH3 0.000 -4.304 3.156 -4.061
HUD H233 H H 0.000 -3.552 3.607 -3.472
HUD H232 H H 0.000 -3.862 2.574 -4.825
HUD H231 H H 0.000 -4.921 3.900 -4.488
HUD C22 C CH3 0.000 -5.771 1.143 -3.935
HUD H223 H H 0.000 -5.268 1.007 -4.854
HUD H222 H H 0.000 -5.698 0.264 -3.353
HUD H221 H H 0.000 -6.786 1.374 -4.112
HUD C20 C CH1 0.000 -5.864 2.922 -2.049
HUD H20 H H 0.000 -5.749 4.008 -1.924
HUD C17 C CH2 0.000 -7.066 2.278 -1.440
HUD H172 H H 0.000 -7.855 2.113 -2.177
HUD H171 H H 0.000 -7.463 2.866 -0.610
HUD N16 N N 0.000 -6.584 0.985 -0.939
HUD C14 C C 0.000 -7.387 -0.084 -0.564
HUD O15 O O 0.000 -6.954 -1.160 -0.147
HUD C9 C CH1 0.000 -8.873 0.138 -0.695
HUD H9 H H 0.000 -9.030 1.158 -1.072
HUD C10 C CT 0.000 -9.616 0.009 0.664
HUD C13 C CH3 0.000 -9.425 -1.419 1.220
HUD H133 H H 0.000 -9.881 -2.120 0.569
HUD H132 H H 0.000 -8.390 -1.637 1.299
HUD H131 H H 0.000 -9.872 -1.492 2.180
HUD C12 C CH3 0.000 -9.013 0.997 1.686
HUD H123 H H 0.000 -9.465 0.852 2.634
HUD H122 H H 0.000 -7.968 0.833 1.769
HUD H121 H H 0.000 -9.186 1.993 1.366
HUD C11 C CH3 0.000 -11.129 0.286 0.551
HUD H113 H H 0.000 -11.568 -0.401 -0.127
HUD H112 H H 0.000 -11.584 0.178 1.503
HUD H111 H H 0.000 -11.286 1.274 0.199
HUD N8 N NH1 0.000 -9.338 -0.796 -1.716
HUD HN8 H H 0.000 -9.290 -1.785 -1.520
HUD C1 C C 0.000 -9.837 -0.395 -2.929
HUD O2 O O 0.000 -9.959 0.763 -3.316
HUD O3 O O2 0.000 -10.185 -1.497 -3.658
HUD C4 C CT 0.000 -10.726 -1.240 -4.958
HUD C7 C CH3 0.000 -12.001 -0.413 -4.800
HUD H73 H H 0.000 -12.417 -0.217 -5.754
HUD H72 H H 0.000 -12.701 -0.950 -4.214
HUD H71 H H 0.000 -11.771 0.504 -4.321
HUD C6 C CH3 0.000 -11.039 -2.589 -5.601
HUD H63 H H 0.000 -11.460 -2.435 -6.561
HUD H62 H H 0.000 -10.146 -3.152 -5.695
HUD H61 H H 0.000 -11.727 -3.119 -4.995
HUD C5 C CH3 0.000 -9.683 -0.482 -5.778
HUD H53 H H 0.000 -10.055 -0.314 -6.756
HUD H52 H H 0.000 -9.477 0.448 -5.315
HUD H51 H H 0.000 -8.793 -1.053 -5.833
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
HUD O34 n/a C36 START
HUD C36 O34 C33 .
HUD N35 C36 H351 .
HUD H352 N35 . .
HUD H351 N35 . .
HUD C33 C36 C27 .
HUD O32 C33 . .
HUD C27 C33 N26 .
HUD H27 C27 . .
HUD C28 C27 C29 .
HUD H281 C28 . .
HUD H282 C28 . .
HUD C29 C28 C31 .
HUD H29 C29 . .
HUD C31 C29 C30 .
HUD H311 C31 . .
HUD H312 C31 . .
HUD C30 C31 H301 .
HUD H302 C30 . .
HUD H301 C30 . .
HUD N26 C27 C24 .
HUD HN26 N26 . .
HUD C24 N26 C18 .
HUD O25 C24 . .
HUD C18 C24 N16 .
HUD H18 C18 . .
HUD C19 C18 C21 .
HUD H19 C19 . .
HUD C21 C19 C20 .
HUD C23 C21 H231 .
HUD H233 C23 . .
HUD H232 C23 . .
HUD H231 C23 . .
HUD C22 C21 H221 .
HUD H223 C22 . .
HUD H222 C22 . .
HUD H221 C22 . .
HUD C20 C21 C17 .
HUD H20 C20 . .
HUD C17 C20 H171 .
HUD H172 C17 . .
HUD H171 C17 . .
HUD N16 C18 C14 .
HUD C14 N16 C9 .
HUD O15 C14 . .
HUD C9 C14 N8 .
HUD H9 C9 . .
HUD C10 C9 C11 .
HUD C13 C10 H131 .
HUD H133 C13 . .
HUD H132 C13 . .
HUD H131 C13 . .
HUD C12 C10 H121 .
HUD H123 C12 . .
HUD H122 C12 . .
HUD H121 C12 . .
HUD C11 C10 H111 .
HUD H113 C11 . .
HUD H112 C11 . .
HUD H111 C11 . .
HUD N8 C9 C1 .
HUD HN8 N8 . .
HUD C1 N8 O3 .
HUD O2 C1 . .
HUD O3 C1 C4 .
HUD C4 O3 C5 .
HUD C7 C4 H71 .
HUD H73 C7 . .
HUD H72 C7 . .
HUD H71 C7 . .
HUD C6 C4 H61 .
HUD H63 C6 . .
HUD H62 C6 . .
HUD H61 C6 . .
HUD C5 C4 H51 .
HUD H53 C5 . .
HUD H52 C5 . .
HUD H51 C5 . END
HUD N16 C17 . ADD
HUD C19 C20 . ADD
HUD C29 C30 . 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
HUD C1 N8 single 1.330 0.020
HUD O3 C1 single 1.454 0.020
HUD O2 C1 double 1.220 0.020
HUD C4 O3 single 1.426 0.020
HUD C6 C4 single 1.524 0.020
HUD C5 C4 single 1.524 0.020
HUD C7 C4 single 1.524 0.020
HUD H51 C5 single 1.059 0.020
HUD H52 C5 single 1.059 0.020
HUD H53 C5 single 1.059 0.020
HUD H61 C6 single 1.059 0.020
HUD H62 C6 single 1.059 0.020
HUD H63 C6 single 1.059 0.020
HUD H71 C7 single 1.059 0.020
HUD H72 C7 single 1.059 0.020
HUD H73 C7 single 1.059 0.020
HUD N8 C9 single 1.450 0.020
HUD HN8 N8 single 1.010 0.020
HUD C10 C9 single 1.524 0.020
HUD C9 C14 single 1.500 0.020
HUD H9 C9 single 1.099 0.020
HUD C12 C10 single 1.524 0.020
HUD C13 C10 single 1.524 0.020
HUD C11 C10 single 1.524 0.020
HUD H111 C11 single 1.059 0.020
HUD H112 C11 single 1.059 0.020
HUD H113 C11 single 1.059 0.020
HUD H121 C12 single 1.059 0.020
HUD H122 C12 single 1.059 0.020
HUD H123 C12 single 1.059 0.020
HUD H131 C13 single 1.059 0.020
HUD H132 C13 single 1.059 0.020
HUD H133 C13 single 1.059 0.020
HUD O15 C14 double 1.220 0.020
HUD C14 N16 single 1.330 0.020
HUD N16 C17 single 1.455 0.020
HUD N16 C18 single 1.455 0.020
HUD C17 C20 single 1.524 0.020
HUD H171 C17 single 1.092 0.020
HUD H172 C17 single 1.092 0.020
HUD C18 C24 single 1.500 0.020
HUD C19 C18 single 1.524 0.020
HUD H18 C18 single 1.099 0.020
HUD C19 C20 single 1.524 0.020
HUD C21 C19 single 1.524 0.020
HUD H19 C19 single 1.099 0.020
HUD C20 C21 single 1.524 0.020
HUD H20 C20 single 1.099 0.020
HUD C23 C21 single 1.524 0.020
HUD C22 C21 single 1.524 0.020
HUD H221 C22 single 1.059 0.020
HUD H222 C22 single 1.059 0.020
HUD H223 C22 single 1.059 0.020
HUD H231 C23 single 1.059 0.020
HUD H232 C23 single 1.059 0.020
HUD H233 C23 single 1.059 0.020
HUD O25 C24 double 1.220 0.020
HUD C24 N26 single 1.330 0.020
HUD N26 C27 single 1.450 0.020
HUD HN26 N26 single 1.010 0.020
HUD C28 C27 single 1.524 0.020
HUD C27 C33 single 1.500 0.020
HUD H27 C27 single 1.099 0.020
HUD C29 C28 single 1.524 0.020
HUD H281 C28 single 1.092 0.020
HUD H282 C28 single 1.092 0.020
HUD C29 C30 single 1.524 0.020
HUD C31 C29 single 1.524 0.020
HUD H29 C29 single 1.099 0.020
HUD C30 C31 single 1.524 0.020
HUD H301 C30 single 1.092 0.020
HUD H302 C30 single 1.092 0.020
HUD H311 C31 single 1.092 0.020
HUD H312 C31 single 1.092 0.020
HUD O32 C33 double 1.220 0.020
HUD C33 C36 single 1.460 0.020
HUD C36 O34 double 1.220 0.020
HUD N35 C36 single 1.332 0.020
HUD H351 N35 single 1.010 0.020
HUD H352 N35 single 1.010 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
HUD O34 C36 N35 123.000 3.000
HUD O34 C36 C33 120.500 3.000
HUD N35 C36 C33 120.000 3.000
HUD C36 N35 H352 120.000 3.000
HUD C36 N35 H351 120.000 3.000
HUD H352 N35 H351 120.000 3.000
HUD C36 C33 O32 120.500 3.000
HUD C36 C33 C27 120.000 3.000
HUD O32 C33 C27 120.500 3.000
HUD C33 C27 H27 108.810 3.000
HUD C33 C27 C28 109.470 3.000
HUD C33 C27 N26 111.600 3.000
HUD H27 C27 C28 108.340 3.000
HUD H27 C27 N26 108.550 3.000
HUD C28 C27 N26 110.000 3.000
HUD C27 C28 H281 109.470 3.000
HUD C27 C28 H282 109.470 3.000
HUD C27 C28 C29 111.000 3.000
HUD H281 C28 H282 107.900 3.000
HUD H281 C28 C29 109.470 3.000
HUD H282 C28 C29 109.470 3.000
HUD C28 C29 H29 108.340 3.000
HUD C28 C29 C31 109.470 3.000
HUD C28 C29 C30 109.470 3.000
HUD H29 C29 C31 108.340 3.000
HUD H29 C29 C30 108.340 3.000
HUD C31 C29 C30 60.000 3.000
HUD C29 C31 H311 109.470 3.000
HUD C29 C31 H312 109.470 3.000
HUD C29 C31 C30 60.000 3.000
HUD H311 C31 H312 107.900 3.000
HUD H311 C31 C30 109.470 3.000
HUD H312 C31 C30 109.470 3.000
HUD C31 C30 H302 109.470 3.000
HUD C31 C30 H301 109.470 3.000
HUD C31 C30 C29 60.000 3.000
HUD H302 C30 H301 107.900 3.000
HUD H302 C30 C29 109.470 3.000
HUD H301 C30 C29 109.470 3.000
HUD C27 N26 HN26 118.500 3.000
HUD C27 N26 C24 121.500 3.000
HUD HN26 N26 C24 120.000 3.000
HUD N26 C24 O25 123.000 3.000
HUD N26 C24 C18 116.500 3.000
HUD O25 C24 C18 120.500 3.000
HUD C24 C18 H18 108.810 3.000
HUD C24 C18 C19 109.470 3.000
HUD C24 C18 N16 111.600 3.000
HUD H18 C18 C19 108.340 3.000
HUD H18 C18 N16 109.470 3.000
HUD C19 C18 N16 105.000 3.000
HUD C18 C19 H19 108.340 3.000
HUD C18 C19 C21 111.000 3.000
HUD C18 C19 C20 111.000 3.000
HUD H19 C19 C21 108.340 3.000
HUD H19 C19 C20 108.340 3.000
HUD C21 C19 C20 60.000 3.000
HUD C19 C21 C23 111.000 3.000
HUD C19 C21 C22 111.000 3.000
HUD C19 C21 C20 60.000 3.000
HUD C23 C21 C22 111.000 3.000
HUD C23 C21 C20 111.000 3.000
HUD C22 C21 C20 111.000 3.000
HUD C21 C23 H233 109.470 3.000
HUD C21 C23 H232 109.470 3.000
HUD C21 C23 H231 109.470 3.000
HUD H233 C23 H232 109.470 3.000
HUD H233 C23 H231 109.470 3.000
HUD H232 C23 H231 109.470 3.000
HUD C21 C22 H223 109.470 3.000
HUD C21 C22 H222 109.470 3.000
HUD C21 C22 H221 109.470 3.000
HUD H223 C22 H222 109.470 3.000
HUD H223 C22 H221 109.470 3.000
HUD H222 C22 H221 109.470 3.000
HUD C21 C20 H20 108.340 3.000
HUD C21 C20 C17 111.000 3.000
HUD C21 C20 C19 60.000 3.000
HUD H20 C20 C17 108.340 3.000
HUD H20 C20 C19 108.340 3.000
HUD C17 C20 C19 111.000 3.000
HUD C20 C17 H172 109.470 3.000
HUD C20 C17 H171 109.470 3.000
HUD C20 C17 N16 105.000 3.000
HUD H172 C17 H171 107.900 3.000
HUD H172 C17 N16 109.470 3.000
HUD H171 C17 N16 109.470 3.000
HUD C18 N16 C14 121.000 3.000
HUD C18 N16 C17 112.000 3.000
HUD C14 N16 C17 127.000 3.000
HUD N16 C14 O15 123.000 3.000
HUD N16 C14 C9 116.500 3.000
HUD O15 C14 C9 120.500 3.000
HUD C14 C9 H9 108.810 3.000
HUD C14 C9 C10 109.470 3.000
HUD C14 C9 N8 111.600 3.000
HUD H9 C9 C10 108.340 3.000
HUD H9 C9 N8 108.550 3.000
HUD C10 C9 N8 110.000 3.000
HUD C9 C10 C13 111.000 3.000
HUD C9 C10 C12 111.000 3.000
HUD C9 C10 C11 111.000 3.000
HUD C13 C10 C12 111.000 3.000
HUD C13 C10 C11 111.000 3.000
HUD C12 C10 C11 111.000 3.000
HUD C10 C13 H133 109.470 3.000
HUD C10 C13 H132 109.470 3.000
HUD C10 C13 H131 109.470 3.000
HUD H133 C13 H132 109.470 3.000
HUD H133 C13 H131 109.470 3.000
HUD H132 C13 H131 109.470 3.000
HUD C10 C12 H123 109.470 3.000
HUD C10 C12 H122 109.470 3.000
HUD C10 C12 H121 109.470 3.000
HUD H123 C12 H122 109.470 3.000
HUD H123 C12 H121 109.470 3.000
HUD H122 C12 H121 109.470 3.000
HUD C10 C11 H113 109.470 3.000
HUD C10 C11 H112 109.470 3.000
HUD C10 C11 H111 109.470 3.000
HUD H113 C11 H112 109.470 3.000
HUD H113 C11 H111 109.470 3.000
HUD H112 C11 H111 109.470 3.000
HUD C9 N8 HN8 118.500 3.000
HUD C9 N8 C1 121.500 3.000
HUD HN8 N8 C1 120.000 3.000
HUD N8 C1 O2 123.000 3.000
HUD N8 C1 O3 118.000 3.000
HUD O2 C1 O3 119.000 3.000
HUD C1 O3 C4 120.000 3.000
HUD O3 C4 C7 109.470 3.000
HUD O3 C4 C6 109.470 3.000
HUD O3 C4 C5 109.470 3.000
HUD C7 C4 C6 111.000 3.000
HUD C7 C4 C5 111.000 3.000
HUD C6 C4 C5 111.000 3.000
HUD C4 C7 H73 109.470 3.000
HUD C4 C7 H72 109.470 3.000
HUD C4 C7 H71 109.470 3.000
HUD H73 C7 H72 109.470 3.000
HUD H73 C7 H71 109.470 3.000
HUD H72 C7 H71 109.470 3.000
HUD C4 C6 H63 109.470 3.000
HUD C4 C6 H62 109.470 3.000
HUD C4 C6 H61 109.470 3.000
HUD H63 C6 H62 109.470 3.000
HUD H63 C6 H61 109.470 3.000
HUD H62 C6 H61 109.470 3.000
HUD C4 C5 H53 109.470 3.000
HUD C4 C5 H52 109.470 3.000
HUD C4 C5 H51 109.470 3.000
HUD H53 C5 H52 109.470 3.000
HUD H53 C5 H51 109.470 3.000
HUD H52 C5 H51 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
HUD CONST_1 O34 C36 N35 H351 0.000 0.000 0
HUD var_1 O34 C36 C33 C27 -123.922 20.000 1
HUD var_2 C36 C33 C27 N26 25.357 20.000 3
HUD var_3 C33 C27 C28 C29 -59.535 20.000 3
HUD var_4 C27 C28 C29 C31 -111.767 20.000 3
HUD var_5 C28 C29 C30 C31 108.615 20.000 3
HUD var_6 C28 C29 C31 C30 -108.524 20.000 3
HUD var_7 C33 C27 N26 C24 -145.880 20.000 3
HUD CONST_2 C27 N26 C24 C18 180.000 0.000 0
HUD var_8 N26 C24 C18 N16 149.590 20.000 3
HUD var_9 C24 C18 C19 C21 180.000 20.000 3
HUD var_10 C18 C19 C20 C21 -120.000 20.000 3
HUD var_11 C18 C19 C21 C20 94.346 20.000 1
HUD var_12 C19 C21 C23 H231 -127.000 20.000 1
HUD var_13 C19 C21 C22 H221 112.938 20.000 1
HUD var_14 C19 C21 C20 C17 -95.076 20.000 1
HUD var_15 C21 C20 C17 N16 60.000 20.000 3
HUD var_16 C24 C18 N16 C14 -90.000 20.000 3
HUD var_17 C18 N16 C17 C20 0.000 20.000 1
HUD CONST_3 C18 N16 C14 C9 180.000 0.000 0
HUD var_18 N16 C14 C9 N8 115.065 20.000 3
HUD var_19 C14 C9 C10 C11 177.851 20.000 1
HUD var_20 C9 C10 C13 H131 176.022 20.000 1
HUD var_21 C9 C10 C12 H121 64.697 20.000 1
HUD var_22 C9 C10 C11 H111 -60.421 20.000 1
HUD var_23 C14 C9 N8 C1 -113.874 20.000 3
HUD CONST_4 C9 N8 C1 O3 180.000 0.000 0
HUD var_24 N8 C1 O3 C4 -179.980 20.000 1
HUD var_25 C1 O3 C4 C5 60.010 20.000 1
HUD var_26 O3 C4 C7 H71 60.217 20.000 1
HUD var_27 O3 C4 C6 H61 58.884 20.000 1
HUD var_28 O3 C4 C5 H51 57.988 20.000 1
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
HUD chir_01 C4 O3 C5 C6 negativ
HUD chir_02 C9 N8 C10 C14 negativ
HUD chir_03 C10 C9 C11 C12 positiv
HUD chir_04 C18 N16 C19 C24 negativ
HUD chir_05 C19 C18 C20 C21 positiv
HUD chir_06 C20 C17 C19 C21 negativ
HUD chir_07 C21 C19 C20 C22 positiv
HUD chir_08 C27 N26 C28 C33 negativ
HUD chir_09 C29 C28 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
HUD plan-1 C1 0.020
HUD plan-1 O2 0.020
HUD plan-1 O3 0.020
HUD plan-1 N8 0.020
HUD plan-1 HN8 0.020
HUD plan-2 N8 0.020
HUD plan-2 C1 0.020
HUD plan-2 C9 0.020
HUD plan-2 HN8 0.020
HUD plan-3 C14 0.020
HUD plan-3 C9 0.020
HUD plan-3 O15 0.020
HUD plan-3 N16 0.020
HUD plan-4 N16 0.020
HUD plan-4 C14 0.020
HUD plan-4 C17 0.020
HUD plan-4 C18 0.020
HUD plan-5 C24 0.020
HUD plan-5 C18 0.020
HUD plan-5 O25 0.020
HUD plan-5 N26 0.020
HUD plan-5 HN26 0.020
HUD plan-6 N26 0.020
HUD plan-6 C24 0.020
HUD plan-6 C27 0.020
HUD plan-6 HN26 0.020
HUD plan-7 C33 0.020
HUD plan-7 C27 0.020
HUD plan-7 O32 0.020
HUD plan-7 C36 0.020
HUD plan-8 N35 0.020
HUD plan-8 C36 0.020
HUD plan-8 H351 0.020
HUD plan-8 H352 0.020
HUD plan-9 C36 0.020
HUD plan-9 C33 0.020
HUD plan-9 O34 0.020
HUD plan-9 N35 0.020
HUD plan-9 H352 0.020
HUD plan-9 H351 0.020
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