# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 21 03:52:55 2022
#   Inital geometry file: a 206 line input string
#   Ligand name: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-4-hydroxy-5-{[N-(methoxycarbonyl)-L-isoleucyl]amino}-1,6-diphenylhexan-2-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](C)[C@H](NC(=O)OC)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc2ccccc2)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34
#
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
 OQD  OQD  '(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-4-hydroxy-5-{[N-(methoxycarbonyl)-L-isoleucyl]amino}-1,6-diphenylhexan-2-yl]carbamate'  ligand  89  44  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_OQD
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
 OQD  C13   C  CR6   0   0.140  22.7161  -3.6210  14.5442
 OQD  C15   C  CR16  0  -0.245  22.6677  -6.0356  14.4157
 OQD  C17   C  CR16  0  -0.240  23.6397  -4.9661  16.3314
 OQD  C22   C  CR15  0   0.007  23.8298   1.3722  18.7255
 OQD  C24   C  CR16  0  -0.301  18.3943  -0.5347  19.2481
 OQD  C26   C  CR16  0  -0.272  18.4722   0.4785  21.4293
 OQD  C28   C  CR16  0  -0.326  18.4573   1.8499  19.4506
 OQD  C02   C  CH1   0  -0.117  19.6745   0.3169  16.4968
 OQD  C04   C  CH2   0  -0.516  18.3820   0.8323  17.1408
 OQD  C05   C  CH1   0   0.072  20.7728  -0.2915  14.2489
 OQD  C06   C  CH1   0  -0.122  21.0744  -1.7334  14.6578
 OQD  C09   C  CH1   0  -0.204  18.2392  -4.2794  14.7592
 OQD  C11   C  CH2   0  -0.504  22.3482  -2.2744  13.9914
 OQD  C14   C  CR16  0  -0.314  22.3791  -4.7909  13.8699
 OQD  C16   C  CR16  0  -0.273  23.2969  -6.1277  15.6491
 OQD  C18   C  CR16  0  -0.298  23.3502  -3.7259  15.7814
 OQD  C23   C  CR6   0   0.153  18.4076   0.7207  18.6392
 OQD  C25   C  CR16  0  -0.237  18.4288  -0.6576  20.6292
 OQD  C27   C  CR16  0  -0.234  18.4839   1.7323  20.8355
 OQD  C31   C  CH1   0  -0.238  16.9326  -3.9848  15.5078
 OQD  C35   C  CH2   0  -0.197  24.8757   2.4155  18.3840
 OQD  C37   C  C     0   0.331  24.0715   3.1093  20.4059
 OQD  C38   C  C     0  -0.420  23.6051   1.6445  20.2198
 OQD  C40   C  CH2   0  -0.183  21.7792   3.1353  20.5754
 OQD  C41   C  CH2   0  -0.471  22.1708   1.6736  20.7424
 OQD  C42   C  CH2   0  -0.419  15.7868  -4.8910  15.0461
 OQD  C43   C  CH3   0  -0.690  16.5720  -2.5066  15.3859
 OQD  C44   C  CH3   0  -0.680  15.4079  -4.7713  13.5751
 OQD  N01   N  NH1   0  -0.649  20.7978   1.1197  16.9301
 OQD  N07   N  NH1   0  -0.627  19.9461  -2.5968  14.3880
 OQD  N29   N  NH1   0  -0.652  18.6245  -5.6635  14.8945
 OQD  O10   O  OH1   0  -0.673  20.5697  -0.2901  12.8503
 OQD  O20   O  O     0  -0.513  22.0179  -0.5054  17.9633
 OQD  O21   O  O2    0  -0.491  22.6760   1.6542  17.9402
 OQD  O32   O  O2    0  -0.478  19.3623  -7.6446  14.2655
 OQD  O33   O  O     0  -0.514  19.1026  -6.0470  12.7010
 OQD  O36   O  O     0  -0.496  24.5292   3.5505  19.1485
 OQD  O39   O  O     0  -0.491  22.9806   3.8576  20.8238
 OQD  H151  H  HCR6  0   0.256  22.4094  -6.9349  13.8713
 OQD  H171  H  HCR6  0   0.249  24.1329  -5.0270  17.2933
 OQD  H221  H  HCR5  0   0.268  24.1820   0.3591  18.5339
 OQD  H241  H  HCR6  0   0.245  18.3560  -1.4277  18.6327
 OQD  H261  H  HCR6  0   0.251  18.4951   0.3850  22.5075
 OQD  H281  H  HCR6  0   0.245  18.4683   2.8344  18.9973
 OQD  H021  H  HCH1  0   0.266  19.8428  -0.6971  16.8597
 OQD  H031  H  HCH2  0   0.241  19.4124   1.3246  14.6193
 OQD  H032  H  HCH2  0   0.243  18.6675  -0.2609  14.6931
 OQD  H041  H  HCH2  0   0.253  18.2161   1.8705  16.8395
 OQD  H042  H  HCH2  0   0.259  17.5451   0.2543  16.7406
 OQD  H051  H  HCH1  0   0.213  21.6618   0.3001  14.5096
 OQD  H061  H  HCH1  0   0.278  21.2402  -1.7481  15.7343
 OQD  H091  H  HCH1  0   0.274  18.0869  -4.0847  13.6967
 OQD  H111  H  HCH2  0   0.250  23.1562  -1.5606  14.1733
 OQD  H112  H  HCH2  0   0.254  22.2099  -2.3345  12.9103
 OQD  H141  H  HCR6  0   0.241  21.8849  -4.7303  12.9075
 OQD  H161  H  HCR6  0   0.250  23.5217  -7.0968  16.0756
 OQD  H181  H  HCR6  0   0.241  23.6116  -2.8241  16.3246
 OQD  H251  H  HCR6  0   0.251  18.4170  -1.6407  21.0825
 OQD  H271  H  HCR6  0   0.252  18.5170   2.6230  21.4502
 OQD  H311  H  HCH1  0   0.236  17.1049  -4.1988  16.5685
 OQD  H342  H  HCH3  0   0.246  19.9972  -9.4939  13.7918
 OQD  H343  H  HCH3  0   0.236  19.0027  -8.7468  12.5284
 OQD  H341  H  HCH3  0   0.234  20.6860  -8.2299  12.7579
 OQD  H352  H  HCH2  0   0.222  25.8674   2.0333  18.6574
 OQD  H371  H  H     0   0.217  24.8681   3.2296  21.1491
 OQD  H381  H  H     0   0.288  24.2294   0.9577  20.7919
 OQD  H401  H  HCH2  0   0.233  21.0304   3.4652  21.2957
 OQD  H402  H  HCH2  0   0.213  21.3920   3.3390  19.5717
 OQD  H411  H  HCH2  0   0.257  22.1688   1.4073  21.8009
 OQD  H412  H  HCH2  0   0.256  21.4866   0.9872  20.2465
 OQD  H422  H  HCH2  0   0.227  14.9147  -4.6512  15.6606
 OQD  H421  H  HCH2  0   0.227  16.0322  -5.9316  15.2704
 OQD  H431  H  HCH3  0   0.239  15.5927  -2.3146  15.8258
 OQD  H433  H  HCH3  0   0.247  17.2877  -1.8721  15.9100
 OQD  H432  H  HCH3  0   0.226  16.5396  -2.1752  14.3464
 OQD  H442  H  HCH3  0   0.233  14.5452  -5.4001  13.3533
 OQD  H443  H  HCH3  0   0.224  15.1422  -3.7494  13.3020
 OQD  H441  H  HCH3  0   0.221  16.2139  -5.0916  12.9135
 OQD  H011  H  HNH1  0   0.397  20.7622   2.1096  16.7349
 OQD  H071  H  HNH1  0   0.397  19.6138  -2.6326  13.4365
 OQD  H291  H  HNH1  0   0.399  18.6566  -6.0570  15.8228
 OQD  H101  H  HOH1  0   0.453  20.3659   0.6072  12.5675
 OQD  C08   C  C     0   0.585  19.3758  -3.4056  15.2920
 OQD  C03   C  CH2   0  -0.473  19.5640   0.2979  14.9741
 OQD  C19   C  C     0   0.761  21.8376   0.6521  17.6395
 OQD  C30   C  C     0   0.758  19.0388  -6.4150  13.8563
 OQD  O12   O  O     0  -0.491  19.7135  -3.4749  16.4660
 OQD  H351  H  HCH2  0   0.252  24.8953   2.6822  17.3266
 OQD  C34   C  CH3   0  -0.419  19.7832  -8.5665  13.2678

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
 OQD  C34  O32   single    1.422  0.020  1.422
 OQD  O33  C30   double    1.214  0.020  1.214
 OQD  C30  O32   single    1.336  0.020  1.336
 OQD  C30  N29   single    1.347  0.020  1.347
 OQD  C44  C42   single    1.524  0.020  1.524
 OQD  C14  C15   aromatic  1.389  0.020  1.389
 OQD  C14  C13   aromatic  1.392  0.020  1.392
 OQD  O10  C05   single    1.413  0.020  1.413
 OQD  C15  C16   aromatic  1.388  0.020  1.388
 OQD  N29  C09   single    1.443  0.020  1.443
 OQD  N07  C06   single    1.446  0.020  1.446
 OQD  N07  C08   single    1.340  0.020  1.340
 OQD  C09  C08   single    1.530  0.020  1.530
 OQD  C09  C31   single    1.534  0.020  1.534
 OQD  C11  C13   single    1.502  0.020  1.502
 OQD  C11  C06   single    1.536  0.020  1.536
 OQD  C13  C18   aromatic  1.394  0.020  1.394
 OQD  C42  C31   single    1.532  0.020  1.532
 OQD  C16  C17   aromatic  1.390  0.020  1.390
 OQD  C05  C06   single    1.529  0.020  1.529
 OQD  C05  C03   single    1.528  0.020  1.528
 OQD  C08  O12   double    1.224  0.020  1.224
 OQD  C31  C43   single    1.526  0.020  1.526
 OQD  C03  C02   single    1.527  0.020  1.527
 OQD  C18  C17   aromatic  1.387  0.020  1.387
 OQD  C02  N01   single    1.447  0.020  1.447
 OQD  C02  C04   single    1.533  0.020  1.533
 OQD  N01  C19   single    1.343  0.020  1.343
 OQD  C04  C23   single    1.503  0.020  1.503
 OQD  C19  O21   single    1.341  0.020  1.341
 OQD  C19  O20   double    1.215  0.020  1.215
 OQD  O21  C22   single    1.424  0.020  1.424
 OQD  C23  C28   aromatic  1.391  0.020  1.391
 OQD  C23  C24   aromatic  1.395  0.020  1.395
 OQD  C35  O36   single    1.412  0.020  1.412
 OQD  C35  C22   single    1.516  0.020  1.516
 OQD  O36  C37   single    1.409  0.020  1.409
 OQD  C28  C27   aromatic  1.390  0.020  1.390
 OQD  C22  C38   single    1.535  0.020  1.535
 OQD  O39  C40   single    1.424  0.020  1.424
 OQD  O39  C37   single    1.387  0.020  1.387
 OQD  C40  C41   single    1.522  0.020  1.522
 OQD  C24  C25   aromatic  1.387  0.020  1.387
 OQD  C37  C38   single    1.548  0.020  1.548
 OQD  C38  C41   single    1.527  0.020  1.527
 OQD  C27  C26   aromatic  1.387  0.020  1.387
 OQD  C25  C26   aromatic  1.390  0.020  1.390
 OQD  C15  H151  single    0.930  0.020  1.080
 OQD  C17  H171  single    0.930  0.020  1.080
 OQD  C22  H221  single    0.970  0.020  1.090
 OQD  C24  H241  single    0.930  0.020  1.080
 OQD  C26  H261  single    0.930  0.020  1.080
 OQD  C28  H281  single    0.930  0.020  1.080
 OQD  C02  H021  single    0.970  0.020  1.090
 OQD  C03  H031  single    0.970  0.020  1.090
 OQD  C03  H032  single    0.970  0.020  1.090
 OQD  C04  H041  single    0.970  0.020  1.090
 OQD  C04  H042  single    0.970  0.020  1.090
 OQD  C05  H051  single    0.970  0.020  1.090
 OQD  C06  H061  single    0.970  0.020  1.090
 OQD  C09  H091  single    0.970  0.020  1.090
 OQD  C11  H111  single    0.970  0.020  1.090
 OQD  C11  H112  single    0.970  0.020  1.090
 OQD  C14  H141  single    0.930  0.020  1.080
 OQD  C16  H161  single    0.930  0.020  1.080
 OQD  C18  H181  single    0.930  0.020  1.080
 OQD  C25  H251  single    0.930  0.020  1.080
 OQD  C27  H271  single    0.930  0.020  1.080
 OQD  C31  H311  single    0.970  0.020  1.090
 OQD  C34  H342  single    0.970  0.020  1.090
 OQD  C34  H343  single    0.970  0.020  1.090
 OQD  C34  H341  single    0.970  0.020  1.090
 OQD  C35  H351  single    0.970  0.020  1.090
 OQD  C35  H352  single    0.970  0.020  1.090
 OQD  C37  H371  single    0.970  0.020  1.090
 OQD  C38  H381  single    0.970  0.020  1.090
 OQD  C40  H401  single    0.970  0.020  1.090
 OQD  C40  H402  single    0.970  0.020  1.090
 OQD  C41  H411  single    0.970  0.020  1.090
 OQD  C41  H412  single    0.970  0.020  1.090
 OQD  C42  H422  single    0.970  0.020  1.090
 OQD  C42  H421  single    0.970  0.020  1.090
 OQD  C43  H431  single    0.970  0.020  1.090
 OQD  C43  H433  single    0.970  0.020  1.090
 OQD  C43  H432  single    0.970  0.020  1.090
 OQD  C44  H442  single    0.970  0.020  1.090
 OQD  C44  H443  single    0.970  0.020  1.090
 OQD  C44  H441  single    0.970  0.020  1.090
 OQD  N01  H011  single    0.860  0.020  1.020
 OQD  N07  H071  single    0.860  0.020  1.020
 OQD  N29  H291  single    0.860  0.020  1.020
 OQD  O10  H101  single    0.850  0.020  0.980

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
 OQD  C18   C13  C14   118.48  3.000
 OQD  C18   C13  C11   120.37  3.000
 OQD  C14   C13  C11   121.08  3.000
 OQD  H151  C15  C16   120.01  3.000
 OQD  H151  C15  C14   119.81  3.000
 OQD  C16   C15  C14   120.19  3.000
 OQD  H171  C17  C18   119.84  3.000
 OQD  H171  C17  C16   120.09  3.000
 OQD  C18   C17  C16   120.07  3.000
 OQD  H221  C22  O21   110.43  3.000
 OQD  H221  C22  C38   112.53  3.000
 OQD  O21   C22  C38   112.53  3.000
 OQD  H221  C22  C35   112.16  3.000
 OQD  C38   C22  C35   101.43  3.000
 OQD  O21   C22  C35   107.37  3.000
 OQD  H241  C24  C25   119.52  3.000
 OQD  H241  C24  C23   119.55  3.000
 OQD  C25   C24  C23   120.93  3.000
 OQD  H261  C26  C27   120.28  3.000
 OQD  H261  C26  C25   120.21  3.000
 OQD  C27   C26  C25   119.50  3.000
 OQD  H281  C28  C27   119.56  3.000
 OQD  H281  C28  C23   119.58  3.000
 OQD  C27   C28  C23   120.86  3.000
 OQD  H021  C02  N01   107.25  3.000
 OQD  H021  C02  C04   107.64  3.000
 OQD  N01   C02  C04   110.00  3.000
 OQD  H021  C02  C03   109.36  3.000
 OQD  C04   C02  C03   111.23  3.000
 OQD  N01   C02  C03   111.20  3.000
 OQD  H042  C04  H041  106.56  3.000
 OQD  H042  C04  C23   109.81  3.000
 OQD  H041  C04  C23   110.35  3.000
 OQD  H042  C04  C02   108.29  3.000
 OQD  H041  C04  C02   109.35  3.000
 OQD  C23   C04  C02   112.30  3.000
 OQD  H051  C05  O10   110.51  3.000
 OQD  H051  C05  C06   106.54  3.000
 OQD  O10   C05  C06   107.10  3.000
 OQD  H051  C05  C03   108.64  3.000
 OQD  C06   C05  C03   113.14  3.000
 OQD  O10   C05  C03   110.83  3.000
 OQD  H061  C06  N07   107.16  3.000
 OQD  H061  C06  C11   107.33  3.000
 OQD  N07   C06  C11   110.85  3.000
 OQD  H061  C06  C05   107.88  3.000
 OQD  C11   C06  C05   112.31  3.000
 OQD  N07   C06  C05   111.05  3.000
 OQD  H091  C09  N29   107.45  3.000
 OQD  H091  C09  C31   108.79  3.000
 OQD  N29   C09  C31   111.45  3.000
 OQD  H091  C09  C08   109.94  3.000
 OQD  C31   C09  C08   110.68  3.000
 OQD  N29   C09  C08   108.47  3.000
 OQD  H112  C11  H111  107.11  3.000
 OQD  H112  C11  C06   110.13  3.000
 OQD  H111  C11  C06   108.11  3.000
 OQD  H112  C11  C13   110.26  3.000
 OQD  H111  C11  C13   110.07  3.000
 OQD  C06   C11  C13   111.06  3.000
 OQD  H141  C14  C15   119.58  3.000
 OQD  H141  C14  C13   119.59  3.000
 OQD  C15   C14  C13   120.82  3.000
 OQD  H161  C16  C17   120.24  3.000
 OQD  H161  C16  C15   120.25  3.000
 OQD  C17   C16  C15   119.51  3.000
 OQD  H181  C18  C17   119.63  3.000
 OQD  H181  C18  C13   119.44  3.000
 OQD  C17   C18  C13   120.93  3.000
 OQD  C04   C23  C28   121.45  3.000
 OQD  C28   C23  C24   118.43  3.000
 OQD  C04   C23  C24   120.12  3.000
 OQD  H251  C25  C26   120.10  3.000
 OQD  H251  C25  C24   119.81  3.000
 OQD  C26   C25  C24   120.09  3.000
 OQD  H271  C27  C28   119.78  3.000
 OQD  H271  C27  C26   120.04  3.000
 OQD  C28   C27  C26   120.18  3.000
 OQD  H311  C31  C43   107.67  3.000
 OQD  H311  C31  C42   107.08  3.000
 OQD  C43   C31  C42   111.84  3.000
 OQD  H311  C31  C09   107.51  3.000
 OQD  C43   C31  C09   110.38  3.000
 OQD  C42   C31  C09   112.10  3.000
 OQD  H352  C35  H351  108.09  3.000
 OQD  H352  C35  O36   111.52  3.000
 OQD  H351  C35  O36   109.44  3.000
 OQD  H352  C35  C22   109.12  3.000
 OQD  H351  C35  C22   113.52  3.000
 OQD  O36   C35  C22   105.19  3.000
 OQD  H371  C37  O39   107.93  3.000
 OQD  H371  C37  O36   109.55  3.000
 OQD  O39   C37  O36   110.82  3.000
 OQD  H371  C37  C38   113.84  3.000
 OQD  O39   C37  C38   108.04  3.000
 OQD  O36   C37  C38   106.67  3.000
 OQD  H381  C38  C41   111.74  3.000
 OQD  H381  C38  C37   111.13  3.000
 OQD  C41   C38  C37   102.93  3.000
 OQD  H381  C38  C22   108.37  3.000
 OQD  C41   C38  C22   118.29  3.000
 OQD  C37   C38  C22   103.92  3.000
 OQD  H402  C40  H401  107.85  3.000
 OQD  H402  C40  O39   111.35  3.000
 OQD  H401  C40  O39   108.10  3.000
 OQD  H402  C40  C41   111.73  3.000
 OQD  H401  C40  C41   113.25  3.000
 OQD  O39   C40  C41   104.53  3.000
 OQD  H412  C41  H411  106.67  3.000
 OQD  H412  C41  C40   113.19  3.000
 OQD  H411  C41  C40   109.89  3.000
 OQD  H412  C41  C38   114.99  3.000
 OQD  H411  C41  C38   109.21  3.000
 OQD  C40   C41  C38   102.85  3.000
 OQD  H421  C42  H422  105.82  3.000
 OQD  H421  C42  C44   109.20  3.000
 OQD  H422  C42  C44   109.08  3.000
 OQD  H421  C42  C31   109.49  3.000
 OQD  H422  C42  C31   107.31  3.000
 OQD  C44   C42  C31   115.49  3.000
 OQD  H432  C43  H433  107.49  3.000
 OQD  H432  C43  H431  107.70  3.000
 OQD  H433  C43  H431  107.04  3.000
 OQD  H432  C43  C31   112.15  3.000
 OQD  H433  C43  C31   111.71  3.000
 OQD  H431  C43  C31   110.51  3.000
 OQD  H441  C44  H443  107.66  3.000
 OQD  H441  C44  H442  106.98  3.000
 OQD  H443  C44  H442  107.26  3.000
 OQD  H441  C44  C42   112.25  3.000
 OQD  H443  C44  C42   112.08  3.000
 OQD  H442  C44  C42   110.35  3.000
 OQD  H011  N01  C19   118.09  3.000
 OQD  H011  N01  C02   117.30  3.000
 OQD  C19   N01  C02   124.48  3.000
 OQD  H071  N07  C08   118.34  3.000
 OQD  H071  N07  C06   117.02  3.000
 OQD  C08   N07  C06   124.50  3.000
 OQD  H291  N29  C30   118.80  3.000
 OQD  H291  N29  C09   117.97  3.000
 OQD  C30   N29  C09   123.02  3.000
 OQD  H101  O10  C05   108.79  3.000
 OQD  C19   O21  C22   118.84  3.000
 OQD  C34   O32  C30   116.97  3.000
 OQD  C37   O36  C35   108.13  3.000
 OQD  C40   O39  C37   109.71  3.000
 OQD  O12   C08  N07   124.32  3.000
 OQD  O12   C08  C09   120.46  3.000
 OQD  N07   C08  C09   115.21  3.000
 OQD  H032  C03  H031  106.38  3.000
 OQD  H032  C03  C05   109.25  3.000
 OQD  H031  C03  C05   108.48  3.000
 OQD  H032  C03  C02   108.79  3.000
 OQD  H031  C03  C02   108.72  3.000
 OQD  C05   C03  C02   114.89  3.000
 OQD  O21   C19  O20   124.01  3.000
 OQD  O20   C19  N01   125.96  3.000
 OQD  O21   C19  N01   110.02  3.000
 OQD  O33   C30  O32   123.90  3.000
 OQD  O32   C30  N29   110.61  3.000
 OQD  O33   C30  N29   125.48  3.000
 OQD  H341  C34  H343  109.07  3.000
 OQD  H341  C34  H342  109.03  3.000
 OQD  H343  C34  H342  109.09  3.000
 OQD  H341  C34  O32   111.91  3.000
 OQD  H343  C34  O32   111.79  3.000
 OQD  H342  C34  O32   105.86  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
 OQD  CONST_01  C16   C15  C14  C13     0.00   0.0  0
 OQD  CONST_02  C16   C17  C18  C13     0.00   0.0  0
 OQD  CONST_03  C18   C13  C14  C15     0.00   0.0  0
 OQD  CONST_04  C18   C17  C16  C15     0.00   0.0  0
 OQD  CONST_05  C14   C15  C16  C17     0.00   0.0  0
 OQD  CONST_06  C14   C13  C18  C17     0.00   0.0  0
 OQD  CONST_07  C27   C28  C23  C24     0.00   0.0  0
 OQD  CONST_08  C27   C26  C25  C24     0.00   0.0  0
 OQD  CONST_09  C23   C28  C27  C26     0.00   0.0  0
 OQD  CONST_10  C23   C24  C25  C26     0.00   0.0  0
 OQD  CONST_11  C25   C24  C23  C28     0.00   0.0  0
 OQD  CONST_12  C25   C26  C27  C28     0.00   0.0  0
 OQD  CONST_13  C11   C13  C14  C15   180.00   0.0  0
 OQD  CONST_14  C11   C13  C18  C17   180.00   0.0  0
 OQD  CONST_15  C27   C28  C23  C04   180.00   0.0  0
 OQD  CONST_16  C25   C24  C23  C04   180.00   0.0  0
 OQD  CONST_17  H151  C15  C14  C13   180.00   0.0  0
 OQD  CONST_18  H171  C17  C18  C13   180.00   0.0  0
 OQD  CONST_19  H281  C28  C23  C24   180.00   0.0  0
 OQD  CONST_20  H261  C26  C25  C24   180.00   0.0  0
 OQD  CONST_21  H241  C24  C25  C26   180.00   0.0  0
 OQD  CONST_22  H161  C16  C15  C14   180.00   0.0  0
 OQD  CONST_23  H181  C18  C13  C14   180.00   0.0  0
 OQD  CONST_24  H141  C14  C15  C16   180.00   0.0  0
 OQD  CONST_25  H271  C27  C28  C23   180.00   0.0  0
 OQD  CONST_26  H251  C25  C24  C23   180.00   0.0  0
 OQD  CONST_27  C09   C08  N07  C06   180.00   0.0  0
 OQD  CONST_28  O12   C08  N07  C06     0.00   0.0  0
 OQD  CONST_29  H071  N07  C08  C09     0.00   0.0  0
 OQD  Var_01    C41   C40  O39  C37    32.13  30.0  1
 OQD  Var_02    O39   C40  C41  C38   -34.35  30.0  1
 OQD  Var_03    H351  C35  O36  C37   160.36  30.0  1
 OQD  Var_04    C02   C04  C23  C24   -67.86  30.0  2
 OQD  Var_05    C14   C13  C11  C06    98.63  30.0  2
 OQD  Var_06    N01   C19  O21  C22   178.25  30.0  1
 OQD  Var_07    O21   C19  N01  C02  -176.92  30.0  2
 OQD  Var_08    O33   C30  N29  C09    -2.21  30.0  3
 OQD  Var_09    H342  C34  O32  C30  -179.97  30.0  3
 OQD  Var_10    H442  C44  C42  C31  -176.24  30.0  3

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
 OQD  chir_01  C22  O21  C35  C38  negativ
 OQD  chir_02  C02  N01  C03  C04  positiv
 OQD  chir_03  C05  O10  C06  C03  positiv
 OQD  chir_04  C06  N07  C11  C05  negativ
 OQD  chir_05  C09  N29  C08  C31  positiv
 OQD  chir_06  C31  C09  C42  C43  positiv
 OQD  chir_07  C37  O36  O39  C38  negativ
 OQD  chir_08  C38  C22  C37  C41  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
 OQD  plan-1  C13   0.020
 OQD  plan-1  C15   0.020
 OQD  plan-1  C17   0.020
 OQD  plan-1  C11   0.020
 OQD  plan-1  C14   0.020
 OQD  plan-1  C16   0.020
 OQD  plan-1  C18   0.020
 OQD  plan-1  H151  0.020
 OQD  plan-1  H171  0.020
 OQD  plan-1  H141  0.020
 OQD  plan-1  H161  0.020
 OQD  plan-1  H181  0.020
 OQD  plan-2  C24   0.020
 OQD  plan-2  C26   0.020
 OQD  plan-2  C28   0.020
 OQD  plan-2  C04   0.020
 OQD  plan-2  C23   0.020
 OQD  plan-2  C25   0.020
 OQD  plan-2  C27   0.020
 OQD  plan-2  H241  0.020
 OQD  plan-2  H261  0.020
 OQD  plan-2  H281  0.020
 OQD  plan-2  H251  0.020
 OQD  plan-2  H271  0.020
 OQD  plan-3  C06   0.020
 OQD  plan-3  C09   0.020
 OQD  plan-3  N07   0.020
 OQD  plan-3  H071  0.020
 OQD  plan-3  C08   0.020
 OQD  plan-3  O12   0.020
 OQD  plan-4  N29   0.020
 OQD  plan-4  O32   0.020
 OQD  plan-4  O33   0.020
 OQD  plan-4  C30   0.020
 OQD  plan-5  N01   0.020
 OQD  plan-5  O20   0.020
 OQD  plan-5  O21   0.020
 OQD  plan-5  C19   0.020

