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
|
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
QN3 QN3 'N,N'-(3S,4S)-pyrrolidine-3,4-diylbis' non-polymer 70 41 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_QN3
#
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
QN3 CL3 CL CL 0.000 0.000 0.000 0.000
QN3 C20 C CR6 0.000 -0.887 -1.280 -0.767
QN3 C5 C CR16 0.000 -0.274 -2.496 -1.012
QN3 H5 H H 0.000 0.759 -2.649 -0.725
QN3 C6 C CR16 0.000 -0.980 -3.516 -1.622
QN3 H6 H H 0.000 -0.501 -4.468 -1.813
QN3 C27 C CR6 0.000 -2.207 -1.086 -1.134
QN3 C18 C CR16 0.000 -2.911 -2.103 -1.749
QN3 H18 H H 0.000 -3.942 -1.948 -2.043
QN3 C2 C CR16 0.000 -2.299 -3.320 -1.988
QN3 H2 H H 0.000 -2.853 -4.120 -2.463
QN3 S9 S ST 0.000 -2.988 0.463 -0.823
QN3 O11 O OS 0.000 -2.081 1.465 -1.260
QN3 O40 O OS 0.000 -4.316 0.348 -1.315
QN3 N32 N N 0.000 -3.111 0.629 0.820
QN3 C33 C CH2 0.000 -2.132 1.437 1.551
QN3 H331 H H 0.000 -1.246 1.583 0.930
QN3 H332 H H 0.000 -1.849 0.920 2.470
QN3 C34 C CR6 0.000 -2.736 2.775 1.889
QN3 C38 C CR16 0.000 -3.251 3.001 3.152
QN3 H38 H H 0.000 -3.224 2.215 3.897
QN3 C39 C CR16 0.000 -3.802 4.230 3.464
QN3 H39 H H 0.000 -4.198 4.410 4.456
QN3 C37 C CR16 0.000 -3.846 5.230 2.511
QN3 H37 H H 0.000 -4.280 6.192 2.755
QN3 C36 C CR16 0.000 -3.337 5.002 1.246
QN3 H36 H H 0.000 -3.373 5.786 0.498
QN3 C35 C CR16 0.000 -2.782 3.774 0.935
QN3 H35 H H 0.000 -2.383 3.595 -0.056
QN3 C24 C CH1 0.000 -4.201 -0.032 1.543
QN3 H24 H H 0.000 -4.265 -1.090 1.251
QN3 C25 C CH2 0.000 -3.986 0.091 3.063
QN3 H251 H H 0.000 -3.055 0.619 3.279
QN3 H252 H H 0.000 -3.960 -0.896 3.530
QN3 N22 N NH1 0.000 -5.127 0.861 3.601
QN3 HN22 H H 0.000 -5.143 1.417 4.445
QN3 C21 C CH2 0.000 -6.245 0.651 2.646
QN3 H211 H H 0.000 -6.992 1.446 2.695
QN3 H212 H H 0.000 -6.735 -0.315 2.783
QN3 C23 C CH1 0.000 -5.542 0.684 1.266
QN3 H23 H H 0.000 -5.370 1.720 0.941
QN3 N28 N N 0.000 -6.324 -0.049 0.267
QN3 C7 C CH2 0.000 -5.970 -1.429 -0.072
QN3 H71 H H 0.000 -4.885 -1.543 -0.042
QN3 H72 H H 0.000 -6.332 -1.661 -1.076
QN3 C12 C CR6 0.000 -6.603 -2.369 0.921
QN3 C14 C CR16 0.000 -7.829 -2.945 0.645
QN3 H14 H H 0.000 -8.337 -2.717 -0.284
QN3 C30 C CR16 0.000 -8.406 -3.811 1.553
QN3 H30 H H 0.000 -9.363 -4.268 1.332
QN3 C31 C CR16 0.000 -7.764 -4.093 2.744
QN3 H31 H H 0.000 -8.218 -4.769 3.457
QN3 C29 C CR16 0.000 -6.541 -3.513 3.024
QN3 H29 H H 0.000 -6.038 -3.734 3.957
QN3 C13 C CR16 0.000 -5.961 -2.650 2.113
QN3 H13 H H 0.000 -5.003 -2.195 2.332
QN3 S8 S ST 0.000 -7.610 0.683 -0.477
QN3 O10 O OS 0.000 -8.582 -0.331 -0.690
QN3 O41 O OS 0.000 -7.875 1.872 0.256
QN3 C26 C CR6 0.000 -7.067 1.193 -2.074
QN3 C17 C CR6 0.000 -6.161 2.233 -2.198
QN3 CL1 CL CL 0.000 -5.555 3.029 -0.779
QN3 C1 C CR16 0.000 -5.731 2.629 -3.451
QN3 H1 H H 0.000 -5.016 3.437 -3.548
QN3 C4 C CR16 0.000 -6.215 1.995 -4.580
QN3 H4 H H 0.000 -5.882 2.308 -5.561
QN3 C3 C CR16 0.000 -7.123 0.960 -4.456
QN3 H3 H H 0.000 -7.502 0.463 -5.341
QN3 C19 C CR16 0.000 -7.548 0.559 -3.203
QN3 H19 H H 0.000 -8.259 -0.252 -3.106
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
QN3 CL3 n/a C20 START
QN3 C20 CL3 C27 .
QN3 C5 C20 C6 .
QN3 H5 C5 . .
QN3 C6 C5 H6 .
QN3 H6 C6 . .
QN3 C27 C20 S9 .
QN3 C18 C27 C2 .
QN3 H18 C18 . .
QN3 C2 C18 H2 .
QN3 H2 C2 . .
QN3 S9 C27 N32 .
QN3 O11 S9 . .
QN3 O40 S9 . .
QN3 N32 S9 C24 .
QN3 C33 N32 C34 .
QN3 H331 C33 . .
QN3 H332 C33 . .
QN3 C34 C33 C38 .
QN3 C38 C34 C39 .
QN3 H38 C38 . .
QN3 C39 C38 C37 .
QN3 H39 C39 . .
QN3 C37 C39 C36 .
QN3 H37 C37 . .
QN3 C36 C37 C35 .
QN3 H36 C36 . .
QN3 C35 C36 H35 .
QN3 H35 C35 . .
QN3 C24 N32 C25 .
QN3 H24 C24 . .
QN3 C25 C24 N22 .
QN3 H251 C25 . .
QN3 H252 C25 . .
QN3 N22 C25 C21 .
QN3 HN22 N22 . .
QN3 C21 N22 C23 .
QN3 H211 C21 . .
QN3 H212 C21 . .
QN3 C23 C21 N28 .
QN3 H23 C23 . .
QN3 N28 C23 S8 .
QN3 C7 N28 C12 .
QN3 H71 C7 . .
QN3 H72 C7 . .
QN3 C12 C7 C14 .
QN3 C14 C12 C30 .
QN3 H14 C14 . .
QN3 C30 C14 C31 .
QN3 H30 C30 . .
QN3 C31 C30 C29 .
QN3 H31 C31 . .
QN3 C29 C31 C13 .
QN3 H29 C29 . .
QN3 C13 C29 H13 .
QN3 H13 C13 . .
QN3 S8 N28 C26 .
QN3 O10 S8 . .
QN3 O41 S8 . .
QN3 C26 S8 C17 .
QN3 C17 C26 C1 .
QN3 CL1 C17 . .
QN3 C1 C17 C4 .
QN3 H1 C1 . .
QN3 C4 C1 C3 .
QN3 H4 C4 . .
QN3 C3 C4 C19 .
QN3 H3 C3 . .
QN3 C19 C3 H19 .
QN3 H19 C19 . END
QN3 C2 C6 . ADD
QN3 C24 C23 . ADD
QN3 C26 C19 . ADD
QN3 C12 C13 . ADD
QN3 C34 C35 . 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
QN3 O41 S8 double 1.436 0.020
QN3 C13 C29 double 1.390 0.020
QN3 C29 C31 single 1.390 0.020
QN3 CL1 C17 single 1.795 0.020
QN3 C12 C13 single 1.390 0.020
QN3 C31 C30 double 1.390 0.020
QN3 C1 C17 double 1.390 0.020
QN3 C17 C26 single 1.487 0.020
QN3 C12 C7 single 1.511 0.020
QN3 C14 C12 double 1.390 0.020
QN3 C30 C14 single 1.390 0.020
QN3 C4 C1 single 1.390 0.020
QN3 C26 S8 single 1.595 0.020
QN3 O10 S8 double 1.436 0.020
QN3 S8 N28 single 1.520 0.020
QN3 C7 N28 single 1.455 0.020
QN3 C26 C19 double 1.390 0.020
QN3 C3 C4 double 1.390 0.020
QN3 C19 C3 single 1.390 0.020
QN3 N28 C23 single 1.455 0.020
QN3 C20 CL3 single 1.795 0.020
QN3 O11 S9 double 1.436 0.020
QN3 C24 C23 single 1.524 0.020
QN3 C23 C21 single 1.524 0.020
QN3 C25 C24 single 1.524 0.020
QN3 C24 N32 single 1.455 0.020
QN3 C21 N22 single 1.450 0.020
QN3 N22 C25 single 1.450 0.020
QN3 C5 C20 double 1.390 0.020
QN3 C27 C20 single 1.487 0.020
QN3 N32 S9 single 1.520 0.020
QN3 S9 C27 single 1.595 0.020
QN3 O40 S9 double 1.436 0.020
QN3 C33 N32 single 1.455 0.020
QN3 C35 C36 double 1.390 0.020
QN3 C36 C37 single 1.390 0.020
QN3 C6 C5 single 1.390 0.020
QN3 C34 C35 single 1.390 0.020
QN3 C18 C27 double 1.390 0.020
QN3 C37 C39 double 1.390 0.020
QN3 C34 C33 single 1.511 0.020
QN3 C38 C34 double 1.390 0.020
QN3 C2 C6 double 1.390 0.020
QN3 C2 C18 single 1.390 0.020
QN3 C39 C38 single 1.390 0.020
QN3 H2 C2 single 1.083 0.020
QN3 H6 C6 single 1.083 0.020
QN3 H5 C5 single 1.083 0.020
QN3 H24 C24 single 1.099 0.020
QN3 H23 C23 single 1.099 0.020
QN3 H19 C19 single 1.083 0.020
QN3 H3 C3 single 1.083 0.020
QN3 H4 C4 single 1.083 0.020
QN3 H1 C1 single 1.083 0.020
QN3 H71 C7 single 1.092 0.020
QN3 H72 C7 single 1.092 0.020
QN3 H13 C13 single 1.083 0.020
QN3 H29 C29 single 1.083 0.020
QN3 H31 C31 single 1.083 0.020
QN3 H30 C30 single 1.083 0.020
QN3 H14 C14 single 1.083 0.020
QN3 H211 C21 single 1.092 0.020
QN3 H212 C21 single 1.092 0.020
QN3 HN22 N22 single 1.010 0.020
QN3 H251 C25 single 1.092 0.020
QN3 H252 C25 single 1.092 0.020
QN3 H331 C33 single 1.092 0.020
QN3 H332 C33 single 1.092 0.020
QN3 H35 C35 single 1.083 0.020
QN3 H36 C36 single 1.083 0.020
QN3 H37 C37 single 1.083 0.020
QN3 H39 C39 single 1.083 0.020
QN3 H38 C38 single 1.083 0.020
QN3 H18 C18 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
QN3 CL3 C20 C5 120.000 3.000
QN3 CL3 C20 C27 120.000 3.000
QN3 C5 C20 C27 120.000 3.000
QN3 C20 C5 H5 120.000 3.000
QN3 C20 C5 C6 120.000 3.000
QN3 H5 C5 C6 120.000 3.000
QN3 C5 C6 H6 120.000 3.000
QN3 C5 C6 C2 120.000 3.000
QN3 H6 C6 C2 120.000 3.000
QN3 C20 C27 C18 120.000 3.000
QN3 C20 C27 S9 120.000 3.000
QN3 C18 C27 S9 120.000 3.000
QN3 C27 C18 H18 120.000 3.000
QN3 C27 C18 C2 120.000 3.000
QN3 H18 C18 C2 120.000 3.000
QN3 C18 C2 H2 120.000 3.000
QN3 C18 C2 C6 120.000 3.000
QN3 H2 C2 C6 120.000 3.000
QN3 C27 S9 O11 109.500 3.000
QN3 C27 S9 O40 109.500 3.000
QN3 C27 S9 N32 109.500 3.000
QN3 O11 S9 O40 109.500 3.000
QN3 O11 S9 N32 109.500 3.000
QN3 O40 S9 N32 109.500 3.000
QN3 S9 N32 C33 120.000 3.000
QN3 S9 N32 C24 120.000 3.000
QN3 C33 N32 C24 112.000 3.000
QN3 N32 C33 H331 109.470 3.000
QN3 N32 C33 H332 109.470 3.000
QN3 N32 C33 C34 109.470 3.000
QN3 H331 C33 H332 107.900 3.000
QN3 H331 C33 C34 109.470 3.000
QN3 H332 C33 C34 109.470 3.000
QN3 C33 C34 C38 120.000 3.000
QN3 C33 C34 C35 120.000 3.000
QN3 C38 C34 C35 120.000 3.000
QN3 C34 C38 H38 120.000 3.000
QN3 C34 C38 C39 120.000 3.000
QN3 H38 C38 C39 120.000 3.000
QN3 C38 C39 H39 120.000 3.000
QN3 C38 C39 C37 120.000 3.000
QN3 H39 C39 C37 120.000 3.000
QN3 C39 C37 H37 120.000 3.000
QN3 C39 C37 C36 120.000 3.000
QN3 H37 C37 C36 120.000 3.000
QN3 C37 C36 H36 120.000 3.000
QN3 C37 C36 C35 120.000 3.000
QN3 H36 C36 C35 120.000 3.000
QN3 C36 C35 H35 120.000 3.000
QN3 C36 C35 C34 120.000 3.000
QN3 H35 C35 C34 120.000 3.000
QN3 N32 C24 H24 109.470 3.000
QN3 N32 C24 C25 105.000 3.000
QN3 N32 C24 C23 105.000 3.000
QN3 H24 C24 C25 108.340 3.000
QN3 H24 C24 C23 108.340 3.000
QN3 C25 C24 C23 111.000 3.000
QN3 C24 C25 H251 109.470 3.000
QN3 C24 C25 H252 109.470 3.000
QN3 C24 C25 N22 110.000 3.000
QN3 H251 C25 H252 107.900 3.000
QN3 H251 C25 N22 109.470 3.000
QN3 H252 C25 N22 109.470 3.000
QN3 C25 N22 HN22 118.500 3.000
QN3 C25 N22 C21 120.000 3.000
QN3 HN22 N22 C21 118.500 3.000
QN3 N22 C21 H211 109.470 3.000
QN3 N22 C21 H212 109.470 3.000
QN3 N22 C21 C23 110.000 3.000
QN3 H211 C21 H212 107.900 3.000
QN3 H211 C21 C23 109.470 3.000
QN3 H212 C21 C23 109.470 3.000
QN3 C21 C23 H23 108.340 3.000
QN3 C21 C23 N28 105.000 3.000
QN3 C21 C23 C24 111.000 3.000
QN3 H23 C23 N28 109.470 3.000
QN3 H23 C23 C24 108.340 3.000
QN3 N28 C23 C24 105.000 3.000
QN3 C23 N28 C7 112.000 3.000
QN3 C23 N28 S8 120.000 3.000
QN3 C7 N28 S8 120.000 3.000
QN3 N28 C7 H71 109.470 3.000
QN3 N28 C7 H72 109.470 3.000
QN3 N28 C7 C12 109.470 3.000
QN3 H71 C7 H72 107.900 3.000
QN3 H71 C7 C12 109.470 3.000
QN3 H72 C7 C12 109.470 3.000
QN3 C7 C12 C14 120.000 3.000
QN3 C7 C12 C13 120.000 3.000
QN3 C14 C12 C13 120.000 3.000
QN3 C12 C14 H14 120.000 3.000
QN3 C12 C14 C30 120.000 3.000
QN3 H14 C14 C30 120.000 3.000
QN3 C14 C30 H30 120.000 3.000
QN3 C14 C30 C31 120.000 3.000
QN3 H30 C30 C31 120.000 3.000
QN3 C30 C31 H31 120.000 3.000
QN3 C30 C31 C29 120.000 3.000
QN3 H31 C31 C29 120.000 3.000
QN3 C31 C29 H29 120.000 3.000
QN3 C31 C29 C13 120.000 3.000
QN3 H29 C29 C13 120.000 3.000
QN3 C29 C13 H13 120.000 3.000
QN3 C29 C13 C12 120.000 3.000
QN3 H13 C13 C12 120.000 3.000
QN3 N28 S8 O10 109.500 3.000
QN3 N28 S8 O41 109.500 3.000
QN3 N28 S8 C26 109.500 3.000
QN3 O10 S8 O41 109.500 3.000
QN3 O10 S8 C26 109.500 3.000
QN3 O41 S8 C26 109.500 3.000
QN3 S8 C26 C17 120.000 3.000
QN3 S8 C26 C19 120.000 3.000
QN3 C17 C26 C19 120.000 3.000
QN3 C26 C17 CL1 120.000 3.000
QN3 C26 C17 C1 120.000 3.000
QN3 CL1 C17 C1 120.000 3.000
QN3 C17 C1 H1 120.000 3.000
QN3 C17 C1 C4 120.000 3.000
QN3 H1 C1 C4 120.000 3.000
QN3 C1 C4 H4 120.000 3.000
QN3 C1 C4 C3 120.000 3.000
QN3 H4 C4 C3 120.000 3.000
QN3 C4 C3 H3 120.000 3.000
QN3 C4 C3 C19 120.000 3.000
QN3 H3 C3 C19 120.000 3.000
QN3 C3 C19 H19 120.000 3.000
QN3 C3 C19 C26 120.000 3.000
QN3 H19 C19 C26 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
QN3 CONST_1 CL3 C20 C5 C6 180.000 0.000 0
QN3 CONST_2 C20 C5 C6 C2 0.000 0.000 0
QN3 CONST_3 CL3 C20 C27 S9 0.000 0.000 0
QN3 CONST_4 C20 C27 C18 C2 0.000 0.000 0
QN3 CONST_5 C27 C18 C2 C6 0.000 0.000 0
QN3 CONST_6 C18 C2 C6 C5 0.000 0.000 0
QN3 var_1 C20 C27 S9 N32 -66.782 20.000 1
QN3 var_2 C27 S9 N32 C24 -81.110 20.000 1
QN3 var_3 S9 N32 C33 C34 102.351 20.000 1
QN3 var_4 N32 C33 C34 C38 99.170 20.000 2
QN3 CONST_7 C33 C34 C35 C36 180.000 0.000 0
QN3 CONST_8 C33 C34 C38 C39 180.000 0.000 0
QN3 CONST_9 C34 C38 C39 C37 0.000 0.000 0
QN3 CONST_10 C38 C39 C37 C36 0.000 0.000 0
QN3 CONST_11 C39 C37 C36 C35 0.000 0.000 0
QN3 CONST_12 C37 C36 C35 C34 0.000 0.000 0
QN3 var_5 S9 N32 C24 C25 171.516 20.000 3
QN3 var_6 N32 C24 C23 C21 -150.000 20.000 3
QN3 var_7 N32 C24 C25 N22 120.000 20.000 3
QN3 var_8 C24 C25 N22 C21 30.000 20.000 3
QN3 var_9 C25 N22 C21 C23 -30.000 20.000 3
QN3 var_10 N22 C21 C23 N28 150.000 20.000 3
QN3 var_11 C21 C23 N28 S8 81.516 20.000 3
QN3 var_12 C23 N28 C7 C12 84.397 20.000 1
QN3 var_13 N28 C7 C12 C14 94.026 20.000 2
QN3 CONST_13 C7 C12 C13 C29 180.000 0.000 0
QN3 CONST_14 C7 C12 C14 C30 180.000 0.000 0
QN3 CONST_15 C12 C14 C30 C31 0.000 0.000 0
QN3 CONST_16 C14 C30 C31 C29 0.000 0.000 0
QN3 CONST_17 C30 C31 C29 C13 0.000 0.000 0
QN3 CONST_18 C31 C29 C13 C12 0.000 0.000 0
QN3 var_14 C23 N28 S8 C26 101.159 20.000 1
QN3 var_15 N28 S8 C26 C17 -69.947 20.000 1
QN3 CONST_19 S8 C26 C19 C3 180.000 0.000 0
QN3 CONST_20 S8 C26 C17 C1 180.000 0.000 0
QN3 CONST_21 C26 C17 C1 C4 0.000 0.000 0
QN3 CONST_22 C17 C1 C4 C3 0.000 0.000 0
QN3 CONST_23 C1 C4 C3 C19 0.000 0.000 0
QN3 CONST_24 C4 C3 C19 C26 0.000 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
QN3 chir_01 S9 C27 N32 O11 negativ
QN3 chir_02 C24 N32 C23 C25 positiv
QN3 chir_03 C23 C24 N28 C21 negativ
QN3 chir_04 S8 N28 O10 O41 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
QN3 plan-1 C2 0.020
QN3 plan-1 C6 0.020
QN3 plan-1 C18 0.020
QN3 plan-1 H2 0.020
QN3 plan-1 C5 0.020
QN3 plan-1 C20 0.020
QN3 plan-1 C27 0.020
QN3 plan-1 H6 0.020
QN3 plan-1 H5 0.020
QN3 plan-1 CL3 0.020
QN3 plan-1 S9 0.020
QN3 plan-1 H18 0.020
QN3 plan-2 N32 0.020
QN3 plan-2 S9 0.020
QN3 plan-2 C24 0.020
QN3 plan-2 C33 0.020
QN3 plan-3 N28 0.020
QN3 plan-3 C23 0.020
QN3 plan-3 S8 0.020
QN3 plan-3 C7 0.020
QN3 plan-4 C26 0.020
QN3 plan-4 S8 0.020
QN3 plan-4 C19 0.020
QN3 plan-4 C17 0.020
QN3 plan-4 C3 0.020
QN3 plan-4 C4 0.020
QN3 plan-4 C1 0.020
QN3 plan-4 H19 0.020
QN3 plan-4 H3 0.020
QN3 plan-4 H4 0.020
QN3 plan-4 H1 0.020
QN3 plan-4 CL1 0.020
QN3 plan-5 C12 0.020
QN3 plan-5 C7 0.020
QN3 plan-5 C13 0.020
QN3 plan-5 C14 0.020
QN3 plan-5 C29 0.020
QN3 plan-5 C31 0.020
QN3 plan-5 C30 0.020
QN3 plan-5 H13 0.020
QN3 plan-5 H29 0.020
QN3 plan-5 H31 0.020
QN3 plan-5 H30 0.020
QN3 plan-5 H14 0.020
QN3 plan-6 N22 0.020
QN3 plan-6 C21 0.020
QN3 plan-6 C25 0.020
QN3 plan-6 HN22 0.020
QN3 plan-7 C34 0.020
QN3 plan-7 C33 0.020
QN3 plan-7 C35 0.020
QN3 plan-7 C38 0.020
QN3 plan-7 C36 0.020
QN3 plan-7 C37 0.020
QN3 plan-7 C39 0.020
QN3 plan-7 H35 0.020
QN3 plan-7 H36 0.020
QN3 plan-7 H37 0.020
QN3 plan-7 H39 0.020
QN3 plan-7 H38 0.020
# ------------------------------------------------------
|