# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 20 20:12:17 2022
#   Inital geometry file: a 200 line input string
#   Ligand name: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-4-hydroxy-5-{[N-(methoxycarbonyl)-L-valyl]amino}-1,6-diphenylhexan-2-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)N[C@@H](C(C)C)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
 OQG  OQG  '(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-4-hydroxy-5-{[N-(methoxycarbonyl)-L-valyl]amino}-1,6-diphenylhexan-2-yl]carbamate'  ligand  86  43  .  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_OQG
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
 OQG  C13   C  CR6   0   0.141  22.7116  -3.5879  14.5555
 OQG  C15   C  CR16  0  -0.244  22.6495  -6.0027  14.4451
 OQG  C17   C  CR16  0  -0.240  23.5808  -4.9243  16.3761
 OQG  C22   C  CR15  0   0.012  23.8036   1.1356  18.9049
 OQG  C24   C  CR16  0  -0.328  18.4669   2.1571  19.2956
 OQG  C26   C  CR16  0  -0.271  18.3775   0.8848  21.3363
 OQG  C28   C  CR16  0  -0.301  18.3684  -0.2333  19.2048
 OQG  C02   C  CH1   0  -0.118  19.7192   0.4269  16.4381
 OQG  C04   C  CH2   0  -0.513  18.4462   1.0367  17.0357
 OQG  C05   C  CH1   0   0.072  20.8485  -0.2191  14.2112
 OQG  C06   C  CH1   0  -0.124  21.1101  -1.6631  14.6387
 OQG  C09   C  CH1   0  -0.186  18.2247  -4.1533  14.7633
 OQG  C11   C  CH2   0  -0.505  22.3717  -2.2422  13.9821
 OQG  C14   C  CR16  0  -0.316  22.3827  -4.7605  13.8825
 OQG  C16   C  CR16  0  -0.272  23.2474  -6.0890  15.6943
 OQG  C18   C  CR16  0  -0.297  23.3140  -3.6870  15.8090
 OQG  C23   C  CR6   0   0.153  18.4267   0.9906  18.5379
 OQG  C25   C  CR16  0  -0.233  18.4369   2.1078  20.6843
 OQG  C27   C  CR16  0  -0.238  18.3454  -0.2880  20.5906
 OQG  C31   C  CH1   0  -0.240  16.9197  -3.8633  15.5152
 OQG  C34   C  CH3   0  -0.677  16.5574  -2.3856  15.4066
 OQG  C35   C  CH3   0  -0.652  15.7855  -4.7322  14.9838
 OQG  C37   C  CH2   0  -0.201  24.9610   2.0861  18.6612
 OQG  C39   C  C     0   0.328  24.1362   2.7804  20.6670
 OQG  C40   C  C     0  -0.420  23.5015   1.3933  20.3900
 OQG  C42   C  CH2   0  -0.185  21.8721   3.1052  20.7025
 OQG  C43   C  CH2   0  -0.467  22.0463   1.5980  20.8121
 OQG  N01   N  NH1   0  -0.651  20.8893   1.1413  16.9053
 OQG  N07   N  NH1   0  -0.627  19.9624  -2.5036  14.3755
 OQG  N29   N  NH1   0  -0.653  18.6123  -5.5376  14.8934
 OQG  O10   O  OH1   0  -0.673  20.6627  -0.2276  12.8103
 OQG  O20   O  O     0  -0.514  21.8840  -0.5606  18.0479
 OQG  O21   O  O2    0  -0.491  22.7370   1.5274  18.0455
 OQG  O32   O  O2    0  -0.479  19.3410  -7.5188  14.2539
 OQG  O33   O  O     0  -0.512  19.0752  -5.9154  12.6960
 OQG  O38   O  O     0  -0.495  24.6772   3.2243  19.4437
 OQG  O41   O  O     0  -0.490  23.1345   3.6347  21.0959
 OQG  H151  H  HCR6  0   0.255  22.3995  -6.9048  13.9015
 OQG  H171  H  HCR6  0   0.249  24.0495  -4.9807  17.3504
 OQG  H221  H  HCR5  0   0.267  24.0817   0.1001  18.7119
 OQG  H241  H  HCR6  0   0.245  18.5128   3.1170  18.7946
 OQG  H261  H  HCR6  0   0.251  18.3553   0.8433  22.4177
 OQG  H281  H  HCR6  0   0.246  18.3356  -1.1546  18.6328
 OQG  H021  H  HCH1  0   0.267  19.8038  -0.5964  16.8031
 OQG  H031  H  HCH2  0   0.240  19.5415   1.4444  14.5560
 OQG  H032  H  HCH2  0   0.243  18.7368  -0.1121  14.6128
 OQG  H042  H  HCH2  0   0.252  18.3416   2.0692  16.6897
 OQG  H041  H  HCH2  0   0.258  17.5882   0.4878  16.6380
 OQG  H051  H  HCH1  0   0.212  21.7495   0.3514  14.4770
 OQG  H061  H  HCH1  0   0.279  21.2720  -1.6685  15.7158
 OQG  H091  H  HCH1  0   0.268  18.0559  -3.9586  13.7022
 OQG  H112  H  HCH2  0   0.250  23.1952  -1.5434  14.1530
 OQG  H111  H  HCH2  0   0.254  22.2329  -2.3165  12.9020
 OQG  H141  H  HCR6  0   0.241  21.9125  -4.7037  12.9080
 OQG  H161  H  HCR6  0   0.250  23.4554  -7.0562  16.1335
 OQG  H181  H  HCR6  0   0.241  23.5684  -2.7826  16.3512
 OQG  H251  H  HCR6  0   0.251  18.4627   3.0271  21.2557
 OQG  H271  H  HCR6  0   0.251  18.2970  -1.2472  21.0903
 OQG  H311  H  HCH1  0   0.231  17.0784  -4.1021  16.5723
 OQG  H343  H  HCH3  0   0.245  17.3043  -1.7395  15.8700
 OQG  H341  H  HCH3  0   0.222  16.4521  -2.0809  14.3628
 OQG  H342  H  HCH3  0   0.239  15.6081  -2.1882  15.9052
 OQG  H352  H  HCH3  0   0.233  14.8628  -4.5232  15.5263
 OQG  H353  H  HCH3  0   0.218  15.6014  -4.5293  13.9263
 OQG  H351  H  HCH3  0   0.233  15.9961  -5.7960  15.0899
 OQG  H362  H  HCH3  0   0.246  19.9754  -9.3660  13.7713
 OQG  H363  H  HCH3  0   0.236  18.9668  -8.6193  12.5189
 OQG  H361  H  HCH3  0   0.234  20.6511  -8.0992  12.7322
 OQG  H372  H  HCH2  0   0.222  25.8938   1.6019  18.9780
 OQG  H391  H  H     0   0.219  24.9191   2.7635  21.4342
 OQG  H401  H  H     0   0.287  23.9841   0.6146  20.9807
 OQG  H421  H  HCH2  0   0.234  21.1117   3.5029  21.3744
 OQG  H422  H  HCH2  0   0.213  21.6137   3.4088  19.6827
 OQG  H432  H  HCH2  0   0.255  21.9271   1.2862  21.8513
 OQG  H431  H  HCH2  0   0.258  21.3121   1.0415  20.2334
 OQG  H011  H  HNH1  0   0.396  20.9459   2.1282  16.6998
 OQG  H071  H  HNH1  0   0.397  19.6384  -2.5510  13.4215
 OQG  H291  H  HNH1  0   0.399  18.6510  -5.9326  15.8208
 OQG  H101  H  HOH1  0   0.452  20.5036   0.6739  12.5128
 OQG  C08   C  C     0   0.577  19.3688  -3.2849  15.2890
 OQG  C03   C  CH2   0  -0.472  19.6478   0.4126  14.9126
 OQG  C19   C  C     0   0.764  21.8317   0.6015  17.6958
 OQG  C30   C  C     0   0.755  19.0182  -6.2871  13.8501
 OQG  O12   O  O     0  -0.492  19.6947  -3.3388  16.4672
 OQG  H371  H  HCH2  0   0.253  25.0713   2.3810  17.6170
 OQG  C36   C  CH3   0  -0.419  19.7541  -8.4383  13.2509

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
 OQG  C36  O32   single    1.422  0.020  1.422
 OQG  O33  C30   double    1.214  0.020  1.214
 OQG  C30  O32   single    1.336  0.020  1.336
 OQG  C30  N29   single    1.347  0.020  1.347
 OQG  C14  C15   aromatic  1.390  0.020  1.390
 OQG  C14  C13   aromatic  1.391  0.020  1.391
 OQG  O10  C05   single    1.413  0.020  1.413
 OQG  C15  C16   aromatic  1.388  0.020  1.388
 OQG  C35  C31   single    1.524  0.020  1.524
 OQG  N29  C09   single    1.443  0.020  1.443
 OQG  C09  C31   single    1.534  0.020  1.534
 OQG  C09  C08   single    1.530  0.020  1.530
 OQG  N07  C06   single    1.447  0.020  1.447
 OQG  N07  C08   single    1.341  0.020  1.341
 OQG  C11  C13   single    1.502  0.020  1.502
 OQG  C11  C06   single    1.536  0.020  1.536
 OQG  C13  C18   aromatic  1.394  0.020  1.394
 OQG  C16  C17   aromatic  1.390  0.020  1.390
 OQG  C05  C06   single    1.528  0.020  1.528
 OQG  C05  C03   single    1.527  0.020  1.527
 OQG  C31  C34   single    1.525  0.020  1.525
 OQG  C08  O12   double    1.224  0.020  1.224
 OQG  C03  C02   single    1.527  0.020  1.527
 OQG  C18  C17   aromatic  1.387  0.020  1.387
 OQG  C02  N01   single    1.448  0.020  1.448
 OQG  C02  C04   single    1.533  0.020  1.533
 OQG  N01  C19   single    1.343  0.020  1.343
 OQG  C04  C23   single    1.503  0.020  1.503
 OQG  C19  O21   single    1.341  0.020  1.341
 OQG  C19  O20   double    1.215  0.020  1.215
 OQG  O21  C22   single    1.425  0.020  1.425
 OQG  C23  C24   aromatic  1.392  0.020  1.392
 OQG  C23  C28   aromatic  1.395  0.020  1.395
 OQG  O38  C37   single    1.410  0.020  1.410
 OQG  O38  C39   single    1.409  0.020  1.409
 OQG  C37  C22   single    1.517  0.020  1.517
 OQG  C24  C25   aromatic  1.390  0.020  1.390
 OQG  C22  C40   single    1.537  0.020  1.537
 OQG  O41  C42   single    1.424  0.020  1.424
 OQG  O41  C39   single    1.385  0.020  1.385
 OQG  C42  C43   single    1.521  0.020  1.521
 OQG  C28  C27   aromatic  1.387  0.020  1.387
 OQG  C39  C40   single    1.550  0.020  1.550
 OQG  C43  C40   single    1.529  0.020  1.529
 OQG  C25  C26   aromatic  1.387  0.020  1.387
 OQG  C27  C26   aromatic  1.390  0.020  1.390
 OQG  C15  H151  single    0.930  0.020  1.080
 OQG  C17  H171  single    0.930  0.020  1.080
 OQG  C22  H221  single    0.970  0.020  1.090
 OQG  C24  H241  single    0.930  0.020  1.080
 OQG  C26  H261  single    0.930  0.020  1.080
 OQG  C28  H281  single    0.930  0.020  1.080
 OQG  C02  H021  single    0.970  0.020  1.090
 OQG  C03  H031  single    0.970  0.020  1.090
 OQG  C03  H032  single    0.970  0.020  1.090
 OQG  C04  H042  single    0.970  0.020  1.090
 OQG  C04  H041  single    0.970  0.020  1.090
 OQG  C05  H051  single    0.970  0.020  1.090
 OQG  C06  H061  single    0.970  0.020  1.090
 OQG  C09  H091  single    0.970  0.020  1.090
 OQG  C11  H112  single    0.970  0.020  1.090
 OQG  C11  H111  single    0.970  0.020  1.090
 OQG  C14  H141  single    0.930  0.020  1.080
 OQG  C16  H161  single    0.930  0.020  1.080
 OQG  C18  H181  single    0.930  0.020  1.080
 OQG  C25  H251  single    0.930  0.020  1.080
 OQG  C27  H271  single    0.930  0.020  1.080
 OQG  C31  H311  single    0.970  0.020  1.090
 OQG  C34  H343  single    0.970  0.020  1.090
 OQG  C34  H341  single    0.970  0.020  1.090
 OQG  C34  H342  single    0.970  0.020  1.090
 OQG  C35  H352  single    0.970  0.020  1.090
 OQG  C35  H353  single    0.970  0.020  1.090
 OQG  C35  H351  single    0.970  0.020  1.090
 OQG  C36  H362  single    0.970  0.020  1.090
 OQG  C36  H363  single    0.970  0.020  1.090
 OQG  C36  H361  single    0.970  0.020  1.090
 OQG  C37  H371  single    0.970  0.020  1.090
 OQG  C37  H372  single    0.970  0.020  1.090
 OQG  C39  H391  single    0.970  0.020  1.090
 OQG  C40  H401  single    0.970  0.020  1.090
 OQG  C42  H421  single    0.970  0.020  1.090
 OQG  C42  H422  single    0.970  0.020  1.090
 OQG  C43  H432  single    0.970  0.020  1.090
 OQG  C43  H431  single    0.970  0.020  1.090
 OQG  N01  H011  single    0.860  0.020  1.020
 OQG  N07  H071  single    0.860  0.020  1.020
 OQG  N29  H291  single    0.860  0.020  1.020
 OQG  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
 OQG  C18   C13  C14   118.49  3.000
 OQG  C18   C13  C11   120.32  3.000
 OQG  C14   C13  C11   121.13  3.000
 OQG  H151  C15  C16   119.98  3.000
 OQG  H151  C15  C14   119.83  3.000
 OQG  C16   C15  C14   120.19  3.000
 OQG  H171  C17  C18   119.85  3.000
 OQG  H171  C17  C16   120.10  3.000
 OQG  C18   C17  C16   120.05  3.000
 OQG  H221  C22  O21   110.22  3.000
 OQG  H221  C22  C40   112.38  3.000
 OQG  O21   C22  C40   112.93  3.000
 OQG  H221  C22  C37   111.85  3.000
 OQG  C40   C22  C37   101.54  3.000
 OQG  O21   C22  C37   107.57  3.000
 OQG  H241  C24  C25   119.61  3.000
 OQG  H241  C24  C23   119.47  3.000
 OQG  C25   C24  C23   120.91  3.000
 OQG  H261  C26  C27   120.20  3.000
 OQG  H261  C26  C25   120.28  3.000
 OQG  C27   C26  C25   119.52  3.000
 OQG  H281  C28  C27   119.52  3.000
 OQG  H281  C28  C23   119.62  3.000
 OQG  C27   C28  C23   120.86  3.000
 OQG  H021  C02  N01   107.01  3.000
 OQG  H021  C02  C04   107.90  3.000
 OQG  N01   C02  C04   110.42  3.000
 OQG  H021  C02  C03   109.23  3.000
 OQG  C04   C02  C03   110.75  3.000
 OQG  N01   C02  C03   111.39  3.000
 OQG  H041  C04  H042  106.48  3.000
 OQG  H041  C04  C23   109.76  3.000
 OQG  H042  C04  C23   110.11  3.000
 OQG  H041  C04  C02   108.07  3.000
 OQG  H042  C04  C02   109.37  3.000
 OQG  C23   C04  C02   112.84  3.000
 OQG  H051  C05  O10   110.53  3.000
 OQG  H051  C05  C06   106.41  3.000
 OQG  O10   C05  C06   107.10  3.000
 OQG  H051  C05  C03   108.59  3.000
 OQG  C06   C05  C03   113.38  3.000
 OQG  O10   C05  C03   110.75  3.000
 OQG  H061  C06  N07   107.15  3.000
 OQG  H061  C06  C11   107.39  3.000
 OQG  N07   C06  C11   110.79  3.000
 OQG  H061  C06  C05   107.86  3.000
 OQG  C11   C06  C05   112.17  3.000
 OQG  N07   C06  C05   111.24  3.000
 OQG  H091  C09  N29   107.46  3.000
 OQG  H091  C09  C31   108.13  3.000
 OQG  N29   C09  C31   111.45  3.000
 OQG  H091  C09  C08   110.39  3.000
 OQG  C31   C09  C08   111.13  3.000
 OQG  N29   C09  C08   108.22  3.000
 OQG  H111  C11  H112  107.10  3.000
 OQG  H111  C11  C06   110.14  3.000
 OQG  H112  C11  C06   108.11  3.000
 OQG  H111  C11  C13   110.22  3.000
 OQG  H112  C11  C13   110.03  3.000
 OQG  C06   C11  C13   111.14  3.000
 OQG  H141  C14  C15   119.63  3.000
 OQG  H141  C14  C13   119.56  3.000
 OQG  C15   C14  C13   120.81  3.000
 OQG  H161  C16  C17   120.23  3.000
 OQG  H161  C16  C15   120.24  3.000
 OQG  C17   C16  C15   119.52  3.000
 OQG  H181  C18  C17   119.62  3.000
 OQG  H181  C18  C13   119.44  3.000
 OQG  C17   C18  C13   120.94  3.000
 OQG  C04   C23  C28   120.35  3.000
 OQG  C28   C23  C24   118.44  3.000
 OQG  C04   C23  C24   121.21  3.000
 OQG  H251  C25  C26   120.10  3.000
 OQG  H251  C25  C24   119.78  3.000
 OQG  C26   C25  C24   120.12  3.000
 OQG  H271  C27  C28   119.79  3.000
 OQG  H271  C27  C26   120.06  3.000
 OQG  C28   C27  C26   120.15  3.000
 OQG  H311  C31  C35   108.66  3.000
 OQG  H311  C31  C34   108.32  3.000
 OQG  C35   C31  C34   110.53  3.000
 OQG  H311  C31  C09   107.97  3.000
 OQG  C34   C31  C09   110.51  3.000
 OQG  C35   C31  C09   110.75  3.000
 OQG  H342  C34  H341  107.60  3.000
 OQG  H342  C34  H343  107.14  3.000
 OQG  H341  C34  H343  107.86  3.000
 OQG  H342  C34  C31   110.47  3.000
 OQG  H341  C34  C31   111.17  3.000
 OQG  H343  C34  C31   112.39  3.000
 OQG  H351  C35  H353  107.95  3.000
 OQG  H351  C35  H352  107.59  3.000
 OQG  H353  C35  H352  107.66  3.000
 OQG  H351  C35  C31   112.26  3.000
 OQG  H353  C35  C31   110.91  3.000
 OQG  H352  C35  C31   110.29  3.000
 OQG  H372  C37  H371  108.04  3.000
 OQG  H372  C37  O38   111.52  3.000
 OQG  H371  C37  O38   109.48  3.000
 OQG  H372  C37  C22   109.00  3.000
 OQG  H371  C37  C22   113.60  3.000
 OQG  O38   C37  C22   105.25  3.000
 OQG  H391  C39  O41   108.03  3.000
 OQG  H391  C39  O38   109.77  3.000
 OQG  O41   C39  O38   110.62  3.000
 OQG  H391  C39  C40   113.80  3.000
 OQG  O41   C39  C40   108.13  3.000
 OQG  O38   C39  C40   106.49  3.000
 OQG  H401  C40  C43   111.55  3.000
 OQG  H401  C40  C39   111.17  3.000
 OQG  C43   C40  C39   102.74  3.000
 OQG  H401  C40  C22   108.46  3.000
 OQG  C43   C40  C22   118.43  3.000
 OQG  C39   C40  C22   104.02  3.000
 OQG  H422  C42  H421  107.96  3.000
 OQG  H422  C42  O41   111.30  3.000
 OQG  H421  C42  O41   108.20  3.000
 OQG  H422  C42  C43   111.65  3.000
 OQG  H421  C42  C43   113.39  3.000
 OQG  O41   C42  C43   104.30  3.000
 OQG  H431  C43  H432  106.66  3.000
 OQG  H431  C43  C42   113.03  3.000
 OQG  H432  C43  C42   109.82  3.000
 OQG  H431  C43  C40   115.28  3.000
 OQG  H432  C43  C40   109.18  3.000
 OQG  C42   C43  C40   102.81  3.000
 OQG  H011  N01  C19   118.24  3.000
 OQG  H011  N01  C02   117.50  3.000
 OQG  C19   N01  C02   123.94  3.000
 OQG  H071  N07  C08   118.35  3.000
 OQG  H071  N07  C06   117.02  3.000
 OQG  C08   N07  C06   124.46  3.000
 OQG  H291  N29  C30   118.86  3.000
 OQG  H291  N29  C09   117.95  3.000
 OQG  C30   N29  C09   123.00  3.000
 OQG  H101  O10  C05   108.81  3.000
 OQG  C19   O21  C22   118.21  3.000
 OQG  C36   O32  C30   116.95  3.000
 OQG  C39   O38  C37   107.74  3.000
 OQG  C42   O41  C39   109.05  3.000
 OQG  O12   C08  N07   124.32  3.000
 OQG  O12   C08  C09   120.34  3.000
 OQG  N07   C08  C09   115.33  3.000
 OQG  H032  C03  H031  106.36  3.000
 OQG  H032  C03  C05   109.31  3.000
 OQG  H031  C03  C05   108.42  3.000
 OQG  H032  C03  C02   108.51  3.000
 OQG  H031  C03  C02   108.70  3.000
 OQG  C05   C03  C02   115.20  3.000
 OQG  O21   C19  O20   123.74  3.000
 OQG  O20   C19  N01   125.80  3.000
 OQG  O21   C19  N01   110.46  3.000
 OQG  O33   C30  O32   123.95  3.000
 OQG  O32   C30  N29   110.59  3.000
 OQG  O33   C30  N29   125.46  3.000
 OQG  H361  C36  H363  109.05  3.000
 OQG  H361  C36  H362  109.03  3.000
 OQG  H363  C36  H362  109.09  3.000
 OQG  H361  C36  O32   111.93  3.000
 OQG  H363  C36  O32   111.78  3.000
 OQG  H362  C36  O32   105.87  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
 OQG  CONST_01  C16   C15  C14  C13     0.00   0.0  0
 OQG  CONST_02  C16   C17  C18  C13     0.00   0.0  0
 OQG  CONST_03  C18   C13  C14  C15     0.00   0.0  0
 OQG  CONST_04  C18   C17  C16  C15     0.00   0.0  0
 OQG  CONST_05  C14   C15  C16  C17     0.00   0.0  0
 OQG  CONST_06  C14   C13  C18  C17     0.00   0.0  0
 OQG  CONST_07  C27   C28  C23  C24     0.00   0.0  0
 OQG  CONST_08  C27   C26  C25  C24     0.00   0.0  0
 OQG  CONST_09  C23   C24  C25  C26     0.00   0.0  0
 OQG  CONST_10  C23   C28  C27  C26     0.00   0.0  0
 OQG  CONST_11  C25   C24  C23  C28     0.00   0.0  0
 OQG  CONST_12  C25   C26  C27  C28     0.00   0.0  0
 OQG  CONST_13  C11   C13  C14  C15   180.00   0.0  0
 OQG  CONST_14  C11   C13  C18  C17   180.00   0.0  0
 OQG  CONST_15  C25   C24  C23  C04   180.00   0.0  0
 OQG  CONST_16  C27   C28  C23  C04   180.00   0.0  0
 OQG  CONST_17  H151  C15  C14  C13   180.00   0.0  0
 OQG  CONST_18  H171  C17  C18  C13   180.00   0.0  0
 OQG  CONST_19  H281  C28  C23  C24   180.00   0.0  0
 OQG  CONST_20  H261  C26  C25  C24   180.00   0.0  0
 OQG  CONST_21  H241  C24  C25  C26   180.00   0.0  0
 OQG  CONST_22  H161  C16  C15  C14   180.00   0.0  0
 OQG  CONST_23  H181  C18  C13  C14   180.00   0.0  0
 OQG  CONST_24  H141  C14  C15  C16   180.00   0.0  0
 OQG  CONST_25  H251  C25  C24  C23   180.00   0.0  0
 OQG  CONST_26  H271  C27  C28  C23   180.00   0.0  0
 OQG  CONST_27  C09   C08  N07  C06   180.00   0.0  0
 OQG  CONST_28  O12   C08  N07  C06     0.00   0.0  0
 OQG  CONST_29  H071  N07  C08  C09     0.00   0.0  0
 OQG  Var_01    C43   C42  O41  C39    34.77  30.0  1
 OQG  Var_02    O41   C42  C43  C40   -35.18  30.0  1
 OQG  Var_03    H371  C37  O38  C39   161.89  30.0  1
 OQG  Var_04    C02   C04  C23  C24   114.01  30.0  2
 OQG  Var_05    C14   C13  C11  C06   100.39  30.0  2
 OQG  Var_06    N01   C19  O21  C22   179.01  30.0  1
 OQG  Var_07    O21   C19  N01  C02  -175.32  30.0  2
 OQG  Var_08    O33   C30  N29  C09    -1.97  30.0  2
 OQG  Var_09    H352  C35  C31  C09   179.75  30.0  3
 OQG  Var_10    H343  C34  C31  C09   -62.80  30.0  3
 OQG  Var_11    H362  C36  O32  C30   179.65  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
 OQG  chir_01  C22  O21  C37  C40  negativ
 OQG  chir_02  C02  N01  C03  C04  positiv
 OQG  chir_03  C05  O10  C06  C03  positiv
 OQG  chir_04  C06  N07  C11  C05  negativ
 OQG  chir_05  C09  N29  C31  C08  negativ
 OQG  chir_06  C39  O38  O41  C40  negativ
 OQG  chir_07  C40  C22  C39  C43  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
 OQG  plan-1  C13   0.020
 OQG  plan-1  C15   0.020
 OQG  plan-1  C17   0.020
 OQG  plan-1  C11   0.020
 OQG  plan-1  C14   0.020
 OQG  plan-1  C16   0.020
 OQG  plan-1  C18   0.020
 OQG  plan-1  H151  0.020
 OQG  plan-1  H171  0.020
 OQG  plan-1  H141  0.020
 OQG  plan-1  H161  0.020
 OQG  plan-1  H181  0.020
 OQG  plan-2  C24   0.020
 OQG  plan-2  C26   0.020
 OQG  plan-2  C28   0.020
 OQG  plan-2  C04   0.020
 OQG  plan-2  C23   0.020
 OQG  plan-2  C25   0.020
 OQG  plan-2  C27   0.020
 OQG  plan-2  H241  0.020
 OQG  plan-2  H261  0.020
 OQG  plan-2  H281  0.020
 OQG  plan-2  H251  0.020
 OQG  plan-2  H271  0.020
 OQG  plan-3  C06   0.020
 OQG  plan-3  C09   0.020
 OQG  plan-3  N07   0.020
 OQG  plan-3  H071  0.020
 OQG  plan-3  C08   0.020
 OQG  plan-3  O12   0.020
 OQG  plan-4  N29   0.020
 OQG  plan-4  O32   0.020
 OQG  plan-4  O33   0.020
 OQG  plan-4  C30   0.020
 OQG  plan-5  N01   0.020
 OQG  plan-5  O20   0.020
 OQG  plan-5  O21   0.020
 OQG  plan-5  C19   0.020

