# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun  4 04:32:12 2020
#   Inital geometry file: a 303 line input string
#   Ligand name: (3S,4S,3'S,4'S)-1,1'-(1,4-phenylenedicarbonyl)bis{N~3~,N~4~-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide}
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(N[C@H]1C[C@@H]1c2ccccc2)[C@@H]3CN(C[C@H]3C(=O)N[C@H]4C[C@@H]4c5ccccc5)C(=O)c6ccc(cc6)C(=O)N7C[C@H]([C@@H](C7)C(=O)N[C@H]8C[C@@H]8c9ccccc9)C(=O)N[C@H]%10C[C@@H]%10c%11ccccc%11
#
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
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 KQD  KQD  (3S,4S,3'S,4'S)-1,1'-(1,4-phenylenedicarbonyl)bis{N~3~,N~4~-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide}  ligand  124  68  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_KQD
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 KQD  C8   C  C     0   0.524   -2.2810  -1.0662   0.8756
 KQD  C5   C  CR16  0  -0.257    1.1188   0.1383   1.9448
 KQD  C6   C  CR16  0  -0.263   -0.1466  -0.4242   1.9655
 KQD  C2   C  CR16  0  -0.254   -0.4737   0.2242  -0.3250
 KQD  C4   C  CR6   0  -0.058    1.5971   0.7414   0.7858
 KQD  C1   C  CR6   0  -0.052   -0.9557  -0.3768   0.8338
 KQD  C3   C  CR16  0  -0.269    0.7927   0.7870  -0.3469
 KQD  O9   O  O     0  -0.483    3.0143   2.6230   0.5968
 KQD  C13  C  CH2   0  -0.254    5.3606   1.1492   0.7697
 KQD  C14  C  CH1   0  -0.427    6.1664  -0.0765   0.3391
 KQD  C15  C  CH1   0  -0.429    5.4586  -1.2164   1.0530
 KQD  C16  C  CH2   0  -0.232    3.9821  -0.8432   0.8945
 KQD  C17  C  CH2   0  -0.257   -4.6482  -1.0632   0.3579
 KQD  C36  C  C     0   0.596    7.6488  -0.0145   0.6369
 KQD  N38  N  NH1   0  -0.658    8.2766   1.0713   0.1492
 KQD  C40  C  CH1   0  -0.045    9.6787   1.2840   0.2814
 KQD  C41  C  CH1   0  -0.415   10.4165   1.7726  -0.9353
 KQD  C43  C  CR6   0   0.233   11.4591   2.8221  -0.8355
 KQD  C48  C  CR16  0  -0.324   11.5655   3.7755  -1.8470
 KQD  C47  C  CR16  0  -0.239   12.5263   4.7762  -1.7894
 KQD  C46  C  CR16  0  -0.276   13.4002   4.8432  -0.7134
 KQD  C45  C  CR16  0  -0.236   13.3044   3.8982   0.3008
 KQD  C44  C  CR16  0  -0.354   12.3462   2.8967   0.2393
 KQD  C42  C  CH2   0  -0.469   10.6268   0.3756  -0.4207
 KQD  C21  C  C     0   0.586    5.7520  -2.5779   0.4589
 KQD  O22  O  O     0  -0.478    5.9012  -2.7420  -0.7411
 KQD  N23  N  NH1   0  -0.649    5.7743  -3.5912   1.3407
 KQD  C24  C  CH1   0  -0.051    5.9441  -4.9434   0.9332
 KQD  C25  C  CH2   0  -0.508    5.1963  -5.9975   1.6691
 KQD  C26  C  CH1   0  -0.365    4.7880  -5.6427   0.2660
 KQD  C28  C  CR6   0   0.229    5.0081  -6.5492  -0.8840
 KQD  C29  C  CR16  0  -0.355    6.0517  -7.4750  -0.9213
 KQD  C30  C  CR16  0  -0.236    6.2371  -8.2933  -2.0267
 KQD  C31  C  CR16  0  -0.276    5.3802  -8.2083  -3.1168
 KQD  C32  C  CR16  0  -0.240    4.3358  -7.2940  -3.0895
 KQD  C33  C  CR16  0  -0.324    4.1547  -6.4738  -1.9844
 KQD  N11  N  NT    0  -0.470    4.0087   0.6187   0.8835
 KQD  O10  O  O     0  -0.487   -2.3765  -2.1882   1.3576
 KQD  N12  N  NT    0  -0.481   -3.3407  -0.4209   0.3608
 KQD  C20  C  CH2   0  -0.243   -3.4219   0.9967   0.0185
 KQD  C18  C  CH1   0  -0.428   -5.5553   0.0048  -0.2555
 KQD  C62  C  C     0   0.597   -7.0186  -0.0865   0.1177
 KQD  O64  O  O     0  -0.473   -7.6600   0.9009   0.4370
 KQD  N66  N  NH1   0  -0.663   -7.5585  -1.3169   0.0388
 KQD  C70  C  CH1   0  -0.042   -8.9202  -1.5773   0.3657
 KQD  C71  C  CH2   0  -0.469  -10.0009  -1.1036  -0.5424
 KQD  C72  C  CH1   0  -0.419   -9.6622  -2.5687  -0.4862
 KQD  C76  C  CR6   0   0.234  -10.5739  -3.5678   0.1220
 KQD  C77  C  CR16  0  -0.324  -10.6401  -4.8505  -0.4202
 KQD  C78  C  CR16  0  -0.240  -11.4789  -5.8148   0.1226
 KQD  C79  C  CR16  0  -0.276  -12.2695  -5.5119   1.2223
 KQD  C80  C  CR16  0  -0.236  -12.2127  -4.2368   1.7712
 KQD  C81  C  CR16  0  -0.356  -11.3757  -3.2742   1.2258
 KQD  C19  C  CH1   0  -0.425   -4.9074   1.3065   0.2005
 KQD  C63  C  C     0   0.596   -5.3441   2.5084  -0.6112
 KQD  O65  O  O     0  -0.487   -5.4209   2.4656  -1.8293
 KQD  N67  N  NH1   0  -0.651   -5.5956   3.6170   0.1022
 KQD  C73  C  CH1   0  -0.044   -6.0149   4.8370  -0.4985
 KQD  C75  C  CH2   0  -0.466   -7.3642   4.9171  -1.1228
 KQD  C74  C  CH1   0  -0.417   -7.1082   5.6097   0.1875
 KQD  C82  C  CR6   0   0.233   -7.0449   7.0873   0.2981
 KQD  C83  C  CR16  0  -0.324   -7.4703   7.7046   1.4736
 KQD  C84  C  CR16  0  -0.240   -7.4231   9.0853   1.6149
 KQD  C85  C  CR16  0  -0.275   -6.9464   9.8772   0.5796
 KQD  C86  C  CR16  0  -0.236   -6.5205   9.2736  -0.5973
 KQD  C87  C  CR16  0  -0.354   -6.5706   7.8942  -0.7372
 KQD  H1   H  HCR6  0   0.275    1.7311   0.1088   2.8376
 KQD  H2   H  HCR6  0   0.267   -0.5074  -0.8936   2.8713
 KQD  H3   H  HCR6  0   0.274   -1.0742   0.2447  -1.2253
 KQD  H4   H  HCR6  0   0.269    1.1573   1.2468  -1.2565
 KQD  H5   H  HCH2  0   0.258    5.7045   1.5411   1.7316
 KQD  H6   H  HCH2  0   0.266    5.3970   1.9595   0.0423
 KQD  H7   H  HCH1  0   0.305    6.0477  -0.2078  -0.7426
 KQD  H8   H  HCH1  0   0.292    5.7136  -1.1998   2.1162
 KQD  H9   H  HCH2  0   0.257    3.5719  -1.2275  -0.0435
 KQD  H10  H  HCH2  0   0.276    3.3836  -1.2364   1.7140
 KQD  H11  H  HCH2  0   0.265   -4.6286  -1.9851  -0.2253
 KQD  H12  H  HCH2  0   0.255   -4.9567  -1.3138   1.3770
 KQD  H13  H  HNH1  0   0.407    7.7376   1.7779  -0.3267
 KQD  H14  H  HCH1  0   0.275    9.9998   1.6882   1.2376
 KQD  H15  H  HCH1  0   0.274    9.8086   1.8400  -1.8319
 KQD  H16  H  HCR6  0   0.251   10.8880   3.7356  -2.6918
 KQD  H17  H  HCR6  0   0.255   12.5909   5.5035  -2.5884
 KQD  H18  H  HCR6  0   0.254   14.1496   5.6222  -0.6645
 KQD  H19  H  HCR6  0   0.255   13.9802   3.9388   1.1453
 KQD  H20  H  HCR6  0   0.249   12.2982   2.1706   1.0423
 KQD  H21  H  HCH2  0   0.263   11.5624   0.1452   0.0737
 KQD  H22  H  HCH2  0   0.272   10.2167  -0.4353  -1.0084
 KQD  H23  H  HNH1  0   0.405    5.7079  -3.3897   2.3257
 KQD  H24  H  HCH1  0   0.274    6.9356  -5.2004   0.5706
 KQD  H25  H  HCH2  0   0.267    5.6954  -6.9429   1.8418
 KQD  H26  H  HCH2  0   0.275    4.5341  -5.6908   2.4696
 KQD  H27  H  HCH1  0   0.268    3.8891  -5.0405   0.1906
 KQD  H28  H  HCR6  0   0.248    6.7334  -7.5688  -0.0840
 KQD  H29  H  HCR6  0   0.255    7.0550  -9.0022  -2.0339
 KQD  H30  H  HCR6  0   0.253    5.5254  -8.8486  -3.9771
 KQD  H31  H  HCR6  0   0.254    3.6597  -7.2157  -3.9312
 KQD  H32  H  HCR6  0   0.250    3.3373  -5.7624  -1.9779
 KQD  H33  H  HCH2  0   0.279   -2.7901   1.6014   0.6670
 KQD  H34  H  HCH2  0   0.254   -3.1218   1.1726  -1.0172
 KQD  H35  H  HCH1  0   0.308   -5.4878  -0.0596  -1.3479
 KQD  H36  H  HNH1  0   0.409   -6.9707  -2.1036  -0.1892
 KQD  H37  H  HCH1  0   0.275   -9.1434  -1.5936   1.4293
 KQD  H38  H  HCH2  0   0.263  -10.9281  -0.7735  -0.0910
 KQD  H39  H  HCH2  0   0.272   -9.7144  -0.5656  -1.4366
 KQD  H40  H  HCH1  0   0.274   -9.1058  -2.9409  -1.3403
 KQD  H41  H  HCR6  0   0.251  -10.0289  -5.0978  -1.2805
 KQD  H42  H  HCR6  0   0.255  -11.5128  -6.8040  -0.3157
 KQD  H43  H  HCR6  0   0.254  -12.9256  -6.2599   1.6478
 KQD  H44  H  HCR6  0   0.255  -12.8244  -3.9888   2.6292
 KQD  H45  H  HCR6  0   0.250  -11.3552  -2.2860   1.6708
 KQD  H46  H  HCH1  0   0.289   -5.1115   1.4623   1.2635
 KQD  H47  H  HNH1  0   0.405   -5.4769   3.5908   1.1022
 KQD  H48  H  HCH1  0   0.273   -5.2237   5.4227  -0.9591
 KQD  H49  H  HCH2  0   0.261   -7.4698   5.5262  -2.0121
 KQD  H50  H  HCH2  0   0.270   -7.9863   4.0321  -1.1009
 KQD  H51  H  HCH1  0   0.273   -7.5350   5.1200   1.0568
 KQD  H52  H  HCR6  0   0.251   -7.8449   7.0980   2.2896
 KQD  H53  H  HCR6  0   0.255   -7.7616   9.5407   2.5367
 KQD  H54  H  HCR6  0   0.254   -6.9084  10.9535   0.6866
 KQD  H55  H  HCR6  0   0.255   -6.1491   9.8790  -1.4144
 KQD  H56  H  HCR6  0   0.249   -6.2351   7.4518  -1.6676
 KQD  C7   C  C     0   0.511    2.9353   1.4119   0.7507
 KQD  O37  O  O     0  -0.475    8.2227  -0.9001   1.2485

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
_chem_comp_bond.value_dist_neutron
 KQD  C85  C84  aromatic  1.388  0.020  1.388
 KQD  C85  C86  aromatic  1.390  0.020  1.390
 KQD  C84  C83  aromatic  1.389  0.020  1.389
 KQD  C80  C79  aromatic  1.389  0.020  1.389
 KQD  C80  C81  aromatic  1.387  0.020  1.387
 KQD  C86  C87  aromatic  1.387  0.020  1.387
 KQD  C79  C78  aromatic  1.388  0.020  1.388
 KQD  C83  C82  aromatic  1.394  0.020  1.394
 KQD  C81  C76  aromatic  1.396  0.020  1.396
 KQD  C78  C77  aromatic  1.389  0.020  1.389
 KQD  C87  C82  aromatic  1.396  0.020  1.396
 KQD  C82  C74  single    1.483  0.020  1.483
 KQD  C76  C77  aromatic  1.394  0.020  1.394
 KQD  C76  C72  single    1.483  0.020  1.483
 KQD  C71  C72  single    1.505  0.020  1.505
 KQD  C71  C70  single    1.489  0.020  1.489
 KQD  C72  C70  single    1.503  0.020  1.503
 KQD  C74  C75  single    1.504  0.020  1.504
 KQD  C74  C73  single    1.504  0.020  1.504
 KQD  C70  N66  single    1.424  0.020  1.424
 KQD  C75  C73  single    1.489  0.020  1.489
 KQD  C73  N67  single    1.423  0.020  1.423
 KQD  O64  C62  double    1.220  0.020  1.220
 KQD  N66  C62  single    1.346  0.020  1.346
 KQD  C62  C18  single    1.513  0.020  1.513
 KQD  N67  C63  single    1.342  0.020  1.342
 KQD  C63  C19  single    1.515  0.020  1.515
 KQD  C63  O65  double    1.221  0.020  1.221
 KQD  C19  C18  single    1.524  0.020  1.524
 KQD  C19  C20  single    1.528  0.020  1.528
 KQD  C18  C17  single    1.530  0.020  1.530
 KQD  C17  N12  single    1.457  0.020  1.457
 KQD  C20  N12  single    1.461  0.020  1.461
 KQD  N12  C8   single    1.343  0.020  1.343
 KQD  C8   O10  double    1.225  0.020  1.225
 KQD  C8   C1   single    1.494  0.020  1.494
 KQD  C6   C1   aromatic  1.392  0.020  1.392
 KQD  C6   C5   aromatic  1.385  0.020  1.385
 KQD  C1   C2   aromatic  1.392  0.020  1.392
 KQD  C5   C4   aromatic  1.391  0.020  1.391
 KQD  C2   C3   aromatic  1.386  0.020  1.386
 KQD  C4   C3   aromatic  1.390  0.020  1.390
 KQD  C4   C7   single    1.497  0.020  1.497
 KQD  O9   C7   double    1.223  0.020  1.223
 KQD  C7   N11  single    1.341  0.020  1.341
 KQD  N11  C13  single    1.457  0.020  1.457
 KQD  N11  C16  single    1.462  0.020  1.462
 KQD  C13  C14  single    1.529  0.020  1.529
 KQD  C16  C15  single    1.531  0.020  1.531
 KQD  O37  C36  double    1.220  0.020  1.220
 KQD  C15  C14  single    1.520  0.020  1.520
 KQD  C15  C21  single    1.514  0.020  1.514
 KQD  C14  C36  single    1.513  0.020  1.513
 KQD  C36  N38  single    1.346  0.020  1.346
 KQD  C21  O22  double    1.220  0.020  1.220
 KQD  C21  N23  single    1.343  0.020  1.343
 KQD  N38  C40  single    1.424  0.020  1.424
 KQD  N23  C24  single    1.422  0.020  1.422
 KQD  C40  C42  single    1.489  0.020  1.489
 KQD  C40  C41  single    1.504  0.020  1.504
 KQD  C42  C41  single    1.504  0.020  1.504
 KQD  C24  C25  single    1.487  0.020  1.487
 KQD  C24  C26  single    1.507  0.020  1.507
 KQD  C41  C43  single    1.483  0.020  1.483
 KQD  C25  C26  single    1.504  0.020  1.504
 KQD  C26  C28  single    1.481  0.020  1.481
 KQD  C29  C28  aromatic  1.396  0.020  1.396
 KQD  C29  C30  aromatic  1.388  0.020  1.388
 KQD  C28  C33  aromatic  1.395  0.020  1.395
 KQD  C43  C48  aromatic  1.394  0.020  1.394
 KQD  C43  C44  aromatic  1.396  0.020  1.396
 KQD  C48  C47  aromatic  1.388  0.020  1.388
 KQD  C30  C31  aromatic  1.389  0.020  1.389
 KQD  C33  C32  aromatic  1.388  0.020  1.388
 KQD  C44  C45  aromatic  1.387  0.020  1.387
 KQD  C47  C46  aromatic  1.388  0.020  1.388
 KQD  C31  C32  aromatic  1.388  0.020  1.388
 KQD  C45  C46  aromatic  1.389  0.020  1.389
 KQD  C5   H1   single    0.930  0.020  1.080
 KQD  C6   H2   single    0.930  0.020  1.080
 KQD  C2   H3   single    0.930  0.020  1.080
 KQD  C3   H4   single    0.930  0.020  1.080
 KQD  C13  H5   single    0.970  0.020  1.090
 KQD  C13  H6   single    0.970  0.020  1.090
 KQD  C14  H7   single    0.970  0.020  1.090
 KQD  C15  H8   single    0.970  0.020  1.090
 KQD  C16  H9   single    0.970  0.020  1.090
 KQD  C16  H10  single    0.970  0.020  1.090
 KQD  C17  H11  single    0.970  0.020  1.090
 KQD  C17  H12  single    0.970  0.020  1.090
 KQD  N38  H13  single    0.860  0.020  1.020
 KQD  C40  H14  single    0.970  0.020  1.090
 KQD  C41  H15  single    0.970  0.020  1.090
 KQD  C48  H16  single    0.930  0.020  1.080
 KQD  C47  H17  single    0.930  0.020  1.080
 KQD  C46  H18  single    0.930  0.020  1.080
 KQD  C45  H19  single    0.930  0.020  1.080
 KQD  C44  H20  single    0.930  0.020  1.080
 KQD  C42  H21  single    0.970  0.020  1.090
 KQD  C42  H22  single    0.970  0.020  1.090
 KQD  N23  H23  single    0.860  0.020  1.020
 KQD  C24  H24  single    0.970  0.020  1.090
 KQD  C25  H25  single    0.970  0.020  1.090
 KQD  C25  H26  single    0.970  0.020  1.090
 KQD  C26  H27  single    0.970  0.020  1.090
 KQD  C29  H28  single    0.930  0.020  1.080
 KQD  C30  H29  single    0.930  0.020  1.080
 KQD  C31  H30  single    0.930  0.020  1.080
 KQD  C32  H31  single    0.930  0.020  1.080
 KQD  C33  H32  single    0.930  0.020  1.080
 KQD  C20  H33  single    0.970  0.020  1.090
 KQD  C20  H34  single    0.970  0.020  1.090
 KQD  C18  H35  single    0.970  0.020  1.090
 KQD  N66  H36  single    0.860  0.020  1.020
 KQD  C70  H37  single    0.970  0.020  1.090
 KQD  C71  H38  single    0.970  0.020  1.090
 KQD  C71  H39  single    0.970  0.020  1.090
 KQD  C72  H40  single    0.970  0.020  1.090
 KQD  C77  H41  single    0.930  0.020  1.080
 KQD  C78  H42  single    0.930  0.020  1.080
 KQD  C79  H43  single    0.930  0.020  1.080
 KQD  C80  H44  single    0.930  0.020  1.080
 KQD  C81  H45  single    0.930  0.020  1.080
 KQD  C19  H46  single    0.970  0.020  1.090
 KQD  N67  H47  single    0.860  0.020  1.020
 KQD  C73  H48  single    0.970  0.020  1.090
 KQD  C75  H49  single    0.970  0.020  1.090
 KQD  C75  H50  single    0.970  0.020  1.090
 KQD  C74  H51  single    0.970  0.020  1.090
 KQD  C83  H52  single    0.930  0.020  1.080
 KQD  C84  H53  single    0.930  0.020  1.080
 KQD  C85  H54  single    0.930  0.020  1.080
 KQD  C86  H55  single    0.930  0.020  1.080
 KQD  C87  H56  single    0.930  0.020  1.080

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
 KQD  N12  C8   O10  121.96  3.000
 KQD  O10  C8   C1   120.18  3.000
 KQD  N12  C8   C1   117.85  3.000
 KQD  H1   C5   C4   120.28  3.000
 KQD  H1   C5   C6   119.55  3.000
 KQD  C4   C5   C6   120.17  3.000
 KQD  H2   C6   C1   120.10  3.000
 KQD  H2   C6   C5   119.56  3.000
 KQD  C1   C6   C5   120.34  3.000
 KQD  H3   C2   C3   119.08  3.000
 KQD  H3   C2   C1   120.58  3.000
 KQD  C3   C2   C1   120.33  3.000
 KQD  C7   C4   C3   118.91  3.000
 KQD  C7   C4   C5   121.39  3.000
 KQD  C3   C4   C5   119.61  3.000
 KQD  C2   C1   C6   119.37  3.000
 KQD  C2   C1   C8   121.98  3.000
 KQD  C6   C1   C8   118.49  3.000
 KQD  H4   C3   C4   120.25  3.000
 KQD  H4   C3   C2   119.57  3.000
 KQD  C4   C3   C2   120.17  3.000
 KQD  H6   C13  H5   108.06  3.000
 KQD  H6   C13  N11  110.74  3.000
 KQD  H5   C13  N11  110.70  3.000
 KQD  H6   C13  C14  112.99  3.000
 KQD  H5   C13  C14  111.67  3.000
 KQD  N11  C13  C14  102.66  3.000
 KQD  H7   C14  C36  107.77  3.000
 KQD  H7   C14  C15  108.86  3.000
 KQD  C36  C14  C15  113.24  3.000
 KQD  H7   C14  C13  108.48  3.000
 KQD  C36  C14  C13  115.34  3.000
 KQD  C15  C14  C13  102.92  3.000
 KQD  H8   C15  C21  110.48  3.000
 KQD  H8   C15  C16  108.77  3.000
 KQD  C21  C15  C16  111.43  3.000
 KQD  H8   C15  C14  109.68  3.000
 KQD  C21  C15  C14  113.57  3.000
 KQD  C16  C15  C14  102.57  3.000
 KQD  H10  C16  H9   108.22  3.000
 KQD  H10  C16  N11  112.14  3.000
 KQD  H9   C16  N11  110.59  3.000
 KQD  H10  C16  C15  111.37  3.000
 KQD  H9   C16  C15  111.40  3.000
 KQD  N11  C16  C15  103.12  3.000
 KQD  H12  C17  H11  108.02  3.000
 KQD  H12  C17  C18  111.49  3.000
 KQD  H11  C17  C18  112.72  3.000
 KQD  H12  C17  N12  110.63  3.000
 KQD  H11  C17  N12  110.94  3.000
 KQD  C18  C17  N12  103.02  3.000
 KQD  N38  C36  O37  123.24  3.000
 KQD  N38  C36  C14  114.76  3.000
 KQD  O37  C36  C14  121.99  3.000
 KQD  H13  N38  C40  117.74  3.000
 KQD  H13  N38  C36  119.16  3.000
 KQD  C40  N38  C36  123.10  3.000
 KQD  H14  C40  C42  116.98  3.000
 KQD  H14  C40  C41  116.48  3.000
 KQD  C42  C40  C41   60.30  3.000
 KQD  H14  C40  N38  115.35  3.000
 KQD  C41  C40  N38  117.14  3.000
 KQD  C42  C40  N38  119.47  3.000
 KQD  H15  C41  C42  114.76  3.000
 KQD  H15  C41  C43  113.93  3.000
 KQD  C42  C41  C43  122.43  3.000
 KQD  H15  C41  C40  114.43  3.000
 KQD  C43  C41  C40  121.35  3.000
 KQD  C42  C41  C40   59.34  3.000
 KQD  C44  C43  C48  118.27  3.000
 KQD  C44  C43  C41  122.46  3.000
 KQD  C48  C43  C41  119.27  3.000
 KQD  H16  C48  C47  119.44  3.000
 KQD  H16  C48  C43  119.52  3.000
 KQD  C47  C48  C43  121.04  3.000
 KQD  H17  C47  C46  120.15  3.000
 KQD  H17  C47  C48  119.67  3.000
 KQD  C46  C47  C48  120.18  3.000
 KQD  H18  C46  C45  120.29  3.000
 KQD  H18  C46  C47  120.39  3.000
 KQD  C45  C46  C47  119.32  3.000
 KQD  H19  C45  C44  119.53  3.000
 KQD  H19  C45  C46  120.06  3.000
 KQD  C44  C45  C46  120.41  3.000
 KQD  H20  C44  C45  118.77  3.000
 KQD  H20  C44  C43  120.44  3.000
 KQD  C45  C44  C43  120.78  3.000
 KQD  H22  C42  H21  114.57  3.000
 KQD  H22  C42  C41  117.22  3.000
 KQD  H21  C42  C41  118.35  3.000
 KQD  H22  C42  C40  118.16  3.000
 KQD  H21  C42  C40  117.69  3.000
 KQD  C41  C42  C40   60.36  3.000
 KQD  N23  C21  O22  122.82  3.000
 KQD  N23  C21  C15  115.08  3.000
 KQD  O22  C21  C15  122.03  3.000
 KQD  H23  N23  C24  118.56  3.000
 KQD  H23  N23  C21  119.32  3.000
 KQD  C24  N23  C21  122.07  3.000
 KQD  H24  C24  C26  116.27  3.000
 KQD  H24  C24  C25  117.15  3.000
 KQD  C26  C24  C25   60.29  3.000
 KQD  H24  C24  N23  115.43  3.000
 KQD  C26  C24  N23  118.45  3.000
 KQD  C25  C24  N23  118.16  3.000
 KQD  H26  C25  H25  114.27  3.000
 KQD  H26  C25  C26  117.17  3.000
 KQD  H25  C25  C26  118.68  3.000
 KQD  H26  C25  C24  118.19  3.000
 KQD  H25  C25  C24  117.77  3.000
 KQD  C26  C25  C24   60.50  3.000
 KQD  H27  C26  C28  114.15  3.000
 KQD  H27  C26  C25  114.90  3.000
 KQD  C28  C26  C25  122.67  3.000
 KQD  H27  C26  C24  114.14  3.000
 KQD  C28  C26  C24  120.92  3.000
 KQD  C25  C26  C24   59.21  3.000
 KQD  C33  C28  C29  118.19  3.000
 KQD  C33  C28  C26  119.26  3.000
 KQD  C29  C28  C26  122.55  3.000
 KQD  H28  C29  C30  118.71  3.000
 KQD  H28  C29  C28  120.47  3.000
 KQD  C30  C29  C28  120.82  3.000
 KQD  H29  C30  C31  120.07  3.000
 KQD  H29  C30  C29  119.50  3.000
 KQD  C31  C30  C29  120.43  3.000
 KQD  H30  C31  C32  120.41  3.000
 KQD  H30  C31  C30  120.32  3.000
 KQD  C32  C31  C30  119.27  3.000
 KQD  H31  C32  C33  119.66  3.000
 KQD  H31  C32  C31  120.15  3.000
 KQD  C33  C32  C31  120.20  3.000
 KQD  H32  C33  C32  119.42  3.000
 KQD  H32  C33  C28  119.49  3.000
 KQD  C32  C33  C28  121.09  3.000
 KQD  C16  N11  C13  112.43  3.000
 KQD  C16  N11  C7   125.28  3.000
 KQD  C13  N11  C7   121.30  3.000
 KQD  C20  N12  C17  112.18  3.000
 KQD  C20  N12  C8   126.87  3.000
 KQD  C17  N12  C8   119.80  3.000
 KQD  H34  C20  H33  108.41  3.000
 KQD  H34  C20  C19  110.32  3.000
 KQD  H33  C20  C19  112.36  3.000
 KQD  H34  C20  N12  111.29  3.000
 KQD  H33  C20  N12  111.54  3.000
 KQD  C19  C20  N12  102.88  3.000
 KQD  H35  C18  C19  108.79  3.000
 KQD  H35  C18  C62  107.57  3.000
 KQD  C19  C18  C62  112.89  3.000
 KQD  H35  C18  C17  108.79  3.000
 KQD  C19  C18  C17  102.96  3.000
 KQD  C62  C18  C17  115.63  3.000
 KQD  N66  C62  O64  122.98  3.000
 KQD  N66  C62  C18  115.38  3.000
 KQD  O64  C62  C18  121.62  3.000
 KQD  H36  N66  C70  117.82  3.000
 KQD  H36  N66  C62  119.52  3.000
 KQD  C70  N66  C62  122.48  3.000
 KQD  H37  C70  C72  116.32  3.000
 KQD  H37  C70  C71  116.91  3.000
 KQD  C72  C70  C71   60.38  3.000
 KQD  H37  C70  N66  115.07  3.000
 KQD  C72  C70  N66  117.54  3.000
 KQD  C71  C70  N66  119.72  3.000
 KQD  H39  C71  H38  114.81  3.000
 KQD  H39  C71  C72  117.09  3.000
 KQD  H38  C71  C72  118.29  3.000
 KQD  H39  C71  C70  118.03  3.000
 KQD  H38  C71  C70  117.66  3.000
 KQD  C72  C71  C70   60.27  3.000
 KQD  H40  C72  C76  114.01  3.000
 KQD  H40  C72  C71  114.83  3.000
 KQD  C76  C72  C71  122.20  3.000
 KQD  H40  C72  C70  114.79  3.000
 KQD  C71  C72  C70   59.34  3.000
 KQD  C76  C72  C70  121.02  3.000
 KQD  C81  C76  C77  118.29  3.000
 KQD  C77  C76  C72  119.31  3.000
 KQD  C81  C76  C72  122.40  3.000
 KQD  H41  C77  C78  119.50  3.000
 KQD  H41  C77  C76  119.46  3.000
 KQD  C78  C77  C76  121.04  3.000
 KQD  H42  C78  C79  120.16  3.000
 KQD  H42  C78  C77  119.69  3.000
 KQD  C79  C78  C77  120.16  3.000
 KQD  H43  C79  C80  120.25  3.000
 KQD  H43  C79  C78  120.41  3.000
 KQD  C80  C79  C78  119.34  3.000
 KQD  H44  C80  C81  119.58  3.000
 KQD  H44  C80  C79  120.01  3.000
 KQD  C81  C80  C79  120.41  3.000
 KQD  H45  C81  C80  118.85  3.000
 KQD  H45  C81  C76  120.38  3.000
 KQD  C80  C81  C76  120.77  3.000
 KQD  H46  C19  C63  110.73  3.000
 KQD  H46  C19  C18  109.47  3.000
 KQD  C63  C19  C18  113.26  3.000
 KQD  H46  C19  C20  109.03  3.000
 KQD  C18  C19  C20  101.80  3.000
 KQD  C63  C19  C20  112.17  3.000
 KQD  N67  C63  O65  123.18  3.000
 KQD  O65  C63  C19  121.66  3.000
 KQD  N67  C63  C19  115.13  3.000
 KQD  H47  N67  C73  118.43  3.000
 KQD  H47  N67  C63  118.95  3.000
 KQD  C73  N67  C63  122.62  3.000
 KQD  H48  C73  C74  116.46  3.000
 KQD  H48  C73  C75  116.94  3.000
 KQD  C74  C73  C75   60.33  3.000
 KQD  H48  C73  N67  115.24  3.000
 KQD  C75  C73  N67  119.35  3.000
 KQD  C74  C73  N67  117.52  3.000
 KQD  H50  C75  H49  114.87  3.000
 KQD  H50  C75  C74  117.18  3.000
 KQD  H49  C75  C74  118.23  3.000
 KQD  H50  C75  C73  117.94  3.000
 KQD  H49  C75  C73  117.58  3.000
 KQD  C74  C75  C73   60.35  3.000
 KQD  H51  C74  C82  113.99  3.000
 KQD  H51  C74  C75  115.03  3.000
 KQD  C82  C74  C75  122.07  3.000
 KQD  H51  C74  C73  114.79  3.000
 KQD  C75  C74  C73   59.33  3.000
 KQD  C82  C74  C73  120.98  3.000
 KQD  C87  C82  C83  118.24  3.000
 KQD  C87  C82  C74  122.35  3.000
 KQD  C83  C82  C74  119.41  3.000
 KQD  H52  C83  C84  119.45  3.000
 KQD  H52  C83  C82  119.51  3.000
 KQD  C84  C83  C82  121.04  3.000
 KQD  H53  C84  C85  120.17  3.000
 KQD  H53  C84  C83  119.62  3.000
 KQD  C85  C84  C83  120.20  3.000
 KQD  H54  C85  C86  120.33  3.000
 KQD  H54  C85  C84  120.38  3.000
 KQD  C86  C85  C84  119.29  3.000
 KQD  H55  C86  C87  119.49  3.000
 KQD  H55  C86  C85  120.10  3.000
 KQD  C87  C86  C85  120.41  3.000
 KQD  H56  C87  C86  118.78  3.000
 KQD  H56  C87  C82  120.41  3.000
 KQD  C86  C87  C82  120.81  3.000
 KQD  N11  C7   O9   123.11  3.000
 KQD  N11  C7   C4   116.62  3.000
 KQD  O9   C7   C4   120.27  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
 KQD  CONST_01  C2   C1   C6   C5      0.00   0.0  0
 KQD  CONST_02  C2   C3   C4   C5      0.00   0.0  0
 KQD  CONST_03  C3   C2   C1   C6      0.00   0.0  0
 KQD  CONST_04  C3   C4   C5   C6      0.00   0.0  0
 KQD  CONST_05  C1   C6   C5   C4      0.00   0.0  0
 KQD  CONST_06  C1   C2   C3   C4      0.00   0.0  0
 KQD  CONST_07  C46  C47  C48  C43     0.00   0.0  0
 KQD  CONST_08  C46  C45  C44  C43     0.00   0.0  0
 KQD  CONST_09  C45  C44  C43  C48     0.00   0.0  0
 KQD  CONST_10  C45  C46  C47  C48     0.00   0.0  0
 KQD  CONST_11  C44  C43  C48  C47     0.00   0.0  0
 KQD  CONST_12  C44  C45  C46  C47     0.00   0.0  0
 KQD  CONST_13  C31  C30  C29  C28     0.00   0.0  0
 KQD  CONST_14  C31  C32  C33  C28     0.00   0.0  0
 KQD  CONST_15  C32  C33  C28  C29     0.00   0.0  0
 KQD  CONST_16  C32  C31  C30  C29     0.00   0.0  0
 KQD  CONST_17  C33  C28  C29  C30     0.00   0.0  0
 KQD  CONST_18  C33  C32  C31  C30     0.00   0.0  0
 KQD  CONST_19  C79  C80  C81  C76     0.00   0.0  0
 KQD  CONST_20  C79  C78  C77  C76     0.00   0.0  0
 KQD  CONST_21  C80  C79  C78  C77     0.00   0.0  0
 KQD  CONST_22  C80  C81  C76  C77     0.00   0.0  0
 KQD  CONST_23  C81  C80  C79  C78     0.00   0.0  0
 KQD  CONST_24  C81  C76  C77  C78     0.00   0.0  0
 KQD  CONST_25  C85  C84  C83  C82     0.00   0.0  0
 KQD  CONST_26  C85  C86  C87  C82     0.00   0.0  0
 KQD  CONST_27  C86  C85  C84  C83     0.00   0.0  0
 KQD  CONST_28  C86  C87  C82  C83     0.00   0.0  0
 KQD  CONST_29  C87  C86  C85  C84     0.00   0.0  0
 KQD  CONST_30  C87  C82  C83  C84     0.00   0.0  0
 KQD  CONST_31  C47  C48  C43  C41   180.00   0.0  0
 KQD  CONST_32  C45  C44  C43  C41   180.00   0.0  0
 KQD  CONST_33  C30  C29  C28  C26   180.00   0.0  0
 KQD  CONST_34  C32  C33  C28  C26   180.00   0.0  0
 KQD  CONST_35  C80  C81  C76  C72   180.00   0.0  0
 KQD  CONST_36  C78  C77  C76  C72   180.00   0.0  0
 KQD  CONST_37  C84  C83  C82  C74   180.00   0.0  0
 KQD  CONST_38  C86  C87  C82  C74   180.00   0.0  0
 KQD  CONST_39  C5   C6   C1   C8    180.00   0.0  0
 KQD  CONST_40  C3   C2   C1   C8    180.00   0.0  0
 KQD  CONST_41  C7   C4   C5   C6    180.00   0.0  0
 KQD  CONST_42  C7   C4   C3   C2    180.00   0.0  0
 KQD  CONST_43  C13  N11  C7   C4    180.00   0.0  0
 KQD  CONST_44  C16  N11  C7   C4      0.00   0.0  0
 KQD  CONST_45  C17  N12  C8   C1    180.00   0.0  0
 KQD  CONST_46  C20  N12  C8   C1      0.00   0.0  0
 KQD  CONST_47  H4   C3   C4   C5    180.00   0.0  0
 KQD  CONST_48  H3   C2   C1   C6    180.00   0.0  0
 KQD  CONST_49  H2   C6   C1   C2    180.00   0.0  0
 KQD  CONST_50  H1   C5   C6   C1    180.00   0.0  0
 KQD  CONST_51  H16  C48  C43  C41     0.00   0.0  0
 KQD  CONST_52  H20  C44  C43  C41     0.00   0.0  0
 KQD  CONST_53  H17  C47  C48  C43   180.00   0.0  0
 KQD  CONST_54  H19  C45  C44  C43   180.00   0.0  0
 KQD  CONST_55  H18  C46  C47  C48   180.00   0.0  0
 KQD  CONST_56  H28  C29  C28  C26     0.00   0.0  0
 KQD  CONST_57  H32  C33  C28  C26     0.00   0.0  0
 KQD  CONST_58  H29  C30  C29  C28   180.00   0.0  0
 KQD  CONST_59  H31  C32  C33  C28   180.00   0.0  0
 KQD  CONST_60  H30  C31  C30  C29   180.00   0.0  0
 KQD  CONST_61  H45  C81  C76  C72     0.00   0.0  0
 KQD  CONST_62  H41  C77  C76  C72     0.00   0.0  0
 KQD  CONST_63  H44  C80  C81  C76   180.00   0.0  0
 KQD  CONST_64  H42  C78  C77  C76   180.00   0.0  0
 KQD  CONST_65  H43  C79  C78  C77   180.00   0.0  0
 KQD  CONST_66  H52  C83  C82  C74     0.00   0.0  0
 KQD  CONST_67  H56  C87  C82  C74     0.00   0.0  0
 KQD  CONST_68  H53  C84  C83  C82   180.00   0.0  0
 KQD  CONST_69  H55  C86  C87  C82   180.00   0.0  0
 KQD  CONST_70  H54  C85  C84  C83   180.00   0.0  0
 KQD  CONST_71  C13  N11  C7   O9      0.00   0.0  0
 KQD  CONST_72  C16  N11  C7   O9    180.00   0.0  0
 KQD  CONST_73  C40  N38  C36  C14   180.00   0.0  0
 KQD  CONST_74  C24  N23  C21  C15   180.00   0.0  0
 KQD  CONST_75  O10  C8   N12  C17     0.00   0.0  0
 KQD  CONST_76  C20  N12  C8   O10   180.00   0.0  0
 KQD  CONST_77  C70  N66  C62  C18   180.00   0.0  0
 KQD  CONST_78  C73  N67  C63  C19   180.00   0.0  0
 KQD  CONST_79  C40  N38  C36  O37     0.00   0.0  0
 KQD  CONST_80  C24  N23  C21  O22     0.00   0.0  0
 KQD  CONST_81  C70  N66  C62  O64     0.00   0.0  0
 KQD  CONST_82  C73  N67  C63  O65     0.00   0.0  0
 KQD  CONST_83  H13  N38  C36  C14     0.00   0.0  0
 KQD  CONST_84  H23  N23  C21  C15     0.00   0.0  0
 KQD  CONST_85  H36  N66  C62  C18     0.00   0.0  0
 KQD  CONST_86  H47  N67  C63  C19     0.00   0.0  0
 KQD  Var_01    C15  C16  N11  C13    10.67  30.0  1
 KQD  Var_02    C16  N11  C13  C14    14.40  30.0  1
 KQD  Var_03    C19  C20  N12  C17    16.18  30.0  1
 KQD  Var_04    C43  C41  C42  C40   109.87  30.0  1
 KQD  Var_05    C48  C43  C41  C40  -142.62  30.0  2
 KQD  Var_06    C28  C26  C25  C24   109.18  30.0  1
 KQD  Var_07    C29  C28  C26  C24    42.80  30.0  2
 KQD  Var_08    C18  C17  N12  C20     9.57  30.0  1
 KQD  Var_09    C76  C72  C71  C70   109.56  30.0  1
 KQD  Var_10    C81  C76  C72  C70    36.77  30.0  2
 KQD  Var_11    C83  C82  C74  C73  -141.06  30.0  2
 KQD  Var_12    C82  C74  C75  C73   109.55  30.0  1
 KQD  Var_13    N11  C7   C4   C5     67.09  30.0  2
 KQD  Var_14    N12  C8   C1   C6    136.50  30.0  2
 KQD  Var_15    C41  C42  C40  N38   106.31  30.0  1
 KQD  Var_16    C26  C25  C24  N23   108.46  30.0  1
 KQD  Var_17    C72  C71  C70  N66   106.73  30.0  1
 KQD  Var_18    C25  C24  N23  C21  -143.48  30.0  3
 KQD  Var_19    C71  C70  N66  C62    71.69  30.0  1
 KQD  Var_20    C74  C73  N67  C63   137.85  30.0  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
 KQD  chir_01  C14  C13  C15  C36  positiv
 KQD  chir_02  C15  C16  C14  C21  positiv
 KQD  chir_07  C18  C62  C19  C17  negativ
 KQD  chir_10  C19  C63  C18  C20  negativ
 KQD  chir_11  C40  N38  C42  C41  both
 KQD  chir_12  C41  C40  C42  C43  both
 KQD  chir_13  C24  N23  C25  C26  both
 KQD  chir_14  C26  C24  C25  C28  both
 KQD  chir_15  C70  C71  C72  N66  both
 KQD  chir_16  C72  C70  C71  C76  both
 KQD  chir_17  C73  C74  C75  N67  both
 KQD  chir_18  C74  C73  C75  C82  both

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
 KQD  plan-1   C72  0.020
 KQD  plan-1   C76  0.020
 KQD  plan-1   C77  0.020
 KQD  plan-1   C78  0.020
 KQD  plan-1   C79  0.020
 KQD  plan-1   C80  0.020
 KQD  plan-1   C81  0.020
 KQD  plan-1   H41  0.020
 KQD  plan-1   H42  0.020
 KQD  plan-1   H43  0.020
 KQD  plan-1   H44  0.020
 KQD  plan-1   H45  0.020
 KQD  plan-2   C74  0.020
 KQD  plan-2   C82  0.020
 KQD  plan-2   C83  0.020
 KQD  plan-2   C84  0.020
 KQD  plan-2   C85  0.020
 KQD  plan-2   C86  0.020
 KQD  plan-2   C87  0.020
 KQD  plan-2   H52  0.020
 KQD  plan-2   H53  0.020
 KQD  plan-2   H54  0.020
 KQD  plan-2   H55  0.020
 KQD  plan-2   H56  0.020
 KQD  plan-3   C14  0.020
 KQD  plan-3   C36  0.020
 KQD  plan-3   N38  0.020
 KQD  plan-3   C40  0.020
 KQD  plan-3   H13  0.020
 KQD  plan-3   O37  0.020
 KQD  plan-4   C15  0.020
 KQD  plan-4   C21  0.020
 KQD  plan-4   O22  0.020
 KQD  plan-4   N23  0.020
 KQD  plan-4   C24  0.020
 KQD  plan-4   H23  0.020
 KQD  plan-5   C18  0.020
 KQD  plan-5   C62  0.020
 KQD  plan-5   O64  0.020
 KQD  plan-5   N66  0.020
 KQD  plan-5   C70  0.020
 KQD  plan-5   H36  0.020
 KQD  plan-6   C19  0.020
 KQD  plan-6   C63  0.020
 KQD  plan-6   O65  0.020
 KQD  plan-6   N67  0.020
 KQD  plan-6   C73  0.020
 KQD  plan-6   H47  0.020
 KQD  plan-7   C4   0.020
 KQD  plan-7   O9   0.020
 KQD  plan-7   C13  0.020
 KQD  plan-7   C16  0.020
 KQD  plan-7   N11  0.020
 KQD  plan-7   C7   0.020
 KQD  plan-8   C8   0.020
 KQD  plan-8   C1   0.020
 KQD  plan-8   C17  0.020
 KQD  plan-8   O10  0.020
 KQD  plan-8   N12  0.020
 KQD  plan-8   C20  0.020
 KQD  plan-9   C8   0.020
 KQD  plan-9   C5   0.020
 KQD  plan-9   C6   0.020
 KQD  plan-9   C2   0.020
 KQD  plan-9   C4   0.020
 KQD  plan-9   C1   0.020
 KQD  plan-9   C3   0.020
 KQD  plan-9   H1   0.020
 KQD  plan-9   H2   0.020
 KQD  plan-9   H3   0.020
 KQD  plan-9   H4   0.020
 KQD  plan-9   C7   0.020
 KQD  plan-10  C41  0.020
 KQD  plan-10  C43  0.020
 KQD  plan-10  C48  0.020
 KQD  plan-10  C47  0.020
 KQD  plan-10  C46  0.020
 KQD  plan-10  C45  0.020
 KQD  plan-10  C44  0.020
 KQD  plan-10  H16  0.020
 KQD  plan-10  H17  0.020
 KQD  plan-10  H18  0.020
 KQD  plan-10  H19  0.020
 KQD  plan-10  H20  0.020
 KQD  plan-11  C26  0.020
 KQD  plan-11  C28  0.020
 KQD  plan-11  C29  0.020
 KQD  plan-11  C30  0.020
 KQD  plan-11  C31  0.020
 KQD  plan-11  C32  0.020
 KQD  plan-11  C33  0.020
 KQD  plan-11  H28  0.020
 KQD  plan-11  H29  0.020
 KQD  plan-11  H30  0.020
 KQD  plan-11  H31  0.020
 KQD  plan-11  H32  0.020

