# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 21 05:44:34 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)-3-methyl-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(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc2ccccc2)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34)C(C)(C)C
#
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
 OQY  OQY  '(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-4-hydroxy-5-{[N-(methoxycarbonyl)-3-methyl-L-valyl]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_OQY
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
 OQY  C13   C  CR6   0   0.139  73.7620  54.9730  14.3991
 OQY  C15   C  CR16  0  -0.239  74.8488  53.5515  16.0284
 OQY  C17   C  CR16  0  -0.243  73.6567  52.5647  14.1947
 OQY  C22   C  CR15  0   0.012  74.8055  59.5528  19.1184
 OQY  C24   C  CR16  0  -0.310  69.4633  58.0771  19.3980
 OQY  C26   C  CR16  0  -0.270  69.4212  59.1545  21.5496
 OQY  C28   C  CR16  0  -0.328  69.4503  60.4670  19.5326
 OQY  C02   C  CH1   0  -0.118  70.7455  58.8368  16.6160
 OQY  C04   C  CH2   0  -0.512  69.4652  59.3912  17.2524
 OQY  C05   C  CH1   0   0.075  71.8303  58.3243  14.3232
 OQY  C06   C  CH1   0  -0.126  72.1578  56.8802  14.6968
 OQY  C09   C  CH1   0  -0.175  69.4871  54.1815  14.9876
 OQY  C11   C  CH2   0  -0.505  73.3726  56.3426  13.9229
 OQY  C14   C  CR16  0  -0.301  74.5225  54.8147  15.5564
 OQY  C16   C  CR16  0  -0.275  74.4157  52.4199  15.3476
 OQY  C18   C  CR16  0  -0.313  73.3309  53.8320  13.7279
 OQY  C23   C  CR6   0   0.152  69.4634  59.3141  18.7532
 OQY  C25   C  CR16  0  -0.240  69.4437  57.9955  20.7825
 OQY  C27   C  CR16  0  -0.232  69.4234  60.3907  20.9201
 OQY  C31   C  CT    0  -0.086  68.0615  54.5615  15.4693
 OQY  C34   C  CH3   0  -0.643  67.0740  53.5863  14.8236
 OQY  C35   C  CH3   0  -0.662  67.9121  54.4908  16.9892
 OQY  C36   C  CH3   0  -0.665  67.7331  55.9787  14.9999
 OQY  C38   C  CH2   0  -0.201  75.9545  60.5224  18.9130
 OQY  C40   C  C     0   0.329  75.0883  61.1634  20.9207
 OQY  C41   C  C     0  -0.420  74.4754  59.7757  20.6035
 OQY  C43   C  CH2   0  -0.185  72.8194  61.4607  20.9214
 OQY  C44   C  CH2   0  -0.467  73.0110  59.9540  21.0043
 OQY  N01   N  NH1   0  -0.651  71.9074  59.5579  17.0942
 OQY  N07   N  NH1   0  -0.629  71.0191  56.0060  14.5161
 OQY  N29   N  NH1   0  -0.656  69.8828  52.8605  15.4103
 OQY  O10   O  OH1   0  -0.673  71.5776  58.3561  12.9327
 OQY  O20   O  O     0  -0.514  72.9364  57.8418  18.1847
 OQY  O21   O  O2    0  -0.491  73.7466  59.9459  18.2501
 OQY  O32   O  O2    0  -0.479  70.6133  50.7908  15.2079
 OQY  O33   O  O     0  -0.512  70.0506  51.9164  13.3411
 OQY  O39   O  O     0  -0.496  75.6491  61.6389  19.7186
 OQY  O42   O  O     0  -0.491  74.0683  61.9980  21.3461
 OQY  H151  H  HCR6  0   0.250  75.4432  53.4494  16.9276
 OQY  H171  H  HCR6  0   0.256  73.3234  51.6902  13.6504
 OQY  H221  H  HCR5  0   0.267  75.1016  58.5254  18.9097
 OQY  H241  H  HCR6  0   0.258  69.4711  57.1661  18.8092
 OQY  H261  H  HCR6  0   0.251  69.4013  59.0922  22.6301
 OQY  H281  H  HCR6  0   0.245  69.4488  61.4374  19.0500
 OQY  H021  H  HCH1  0   0.269  70.8585  57.8012  16.9363
 OQY  H032  H  HCH2  0   0.240  70.5041  59.9382  14.7898
 OQY  H031  H  HCH2  0   0.245  69.7356  58.3637  14.7894
 OQY  H042  H  HCH2  0   0.250  69.3235  60.4272  16.9312
 OQY  H041  H  HCH2  0   0.258  68.6192  58.8244  16.8534
 OQY  H051  H  HCH1  0   0.211  72.7239  58.9162  14.5665
 OQY  H061  H  HCH1  0   0.280  72.4120  56.8632  15.7558
 OQY  H091  H  HCH1  0   0.274  69.4585  54.1746  13.8963
 OQY  H112  H  HCH2  0   0.250  74.2023  57.0402  14.0653
 OQY  H111  H  HCH2  0   0.255  73.1533  56.3187  12.8539
 OQY  H141  H  HCR6  0   0.243  74.8596  55.6926  16.0968
 OQY  H161  H  HCR6  0   0.250  74.6713  51.4331  15.7117
 OQY  H181  H  HCR6  0   0.243  72.7384  53.9336  12.8261
 OQY  H251  H  HCR6  0   0.251  69.4405  57.0258  21.2638
 OQY  H271  H  HCR6  0   0.251  69.4050  61.2994  21.5085
 OQY  H341  H  HCH3  0   0.231  66.0526  53.8457  15.1068
 OQY  H342  H  HCH3  0   0.225  67.1354  53.6206  13.7339
 OQY  H343  H  HCH3  0   0.231  67.2511  52.5580  15.1412
 OQY  H353  H  HCH3  0   0.245  68.5385  55.2198  17.5020
 OQY  H352  H  HCH3  0   0.228  66.8763  54.7013  17.2623
 OQY  H351  H  HCH3  0   0.225  68.1503  53.5006  17.3820
 OQY  H363  H  HCH3  0   0.242  68.3401  56.7309  15.5067
 OQY  H362  H  HCH3  0   0.229  67.8795  56.0932  13.9234
 OQY  H361  H  HCH3  0   0.237  66.6894  56.2103  15.2177
 OQY  H373  H  HCH3  0   0.246  71.2594  48.8868  15.1399
 OQY  H371  H  HCH3  0   0.234  70.0372  49.2592  13.9109
 OQY  H372  H  HCH3  0   0.235  71.7059  49.8302  13.7072
 OQY  H381  H  HCH2  0   0.222  76.8886  60.0412  19.2300
 OQY  H401  H  H     0   0.219  75.8553  61.1395  21.7035
 OQY  H411  H  H     0   0.287  74.9573  58.9904  21.1859
 OQY  H432  H  HCH2  0   0.234  72.0432  61.8352  21.5885
 OQY  H431  H  HCH2  0   0.213  72.5739  61.7820  19.9038
 OQY  H442  H  HCH2  0   0.255  72.8785  59.6208  22.0352
 OQY  H441  H  HCH2  0   0.259  72.2932  59.3994  20.4035
 OQY  H011  H  HNH1  0   0.396  71.9401  60.5529  16.9257
 OQY  H071  H  HNH1  0   0.397  70.6411  55.9329  13.5838
 OQY  H291  H  HNH1  0   0.398  70.1085  52.7274  16.3844
 OQY  H101  H  HOH1  0   0.452  71.3519  59.2573  12.6804
 OQY  C08   C  C     0   0.582  70.5714  55.1535  15.4515
 OQY  C03   C  CH2   0  -0.476  70.6417  58.8932  15.0939
 OQY  C19   C  C     0   0.763  72.8598  59.0130  17.8701
 OQY  C30   C  C     0   0.752  70.1751  51.8672  14.5475
 OQY  O12   O  O     0  -0.489  70.9930  55.1166  16.5994
 OQY  H382  H  HCH2  0   0.252  76.0746  60.8436  17.8776
 OQY  C37   C  CH3   0  -0.418  70.9160  49.6375  14.4335

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
 OQY  C37  O32   single    1.422  0.020  1.422
 OQY  O33  C30   double    1.214  0.020  1.214
 OQY  C30  O32   single    1.337  0.020  1.337
 OQY  C30  N29   single    1.348  0.020  1.348
 OQY  O10  C05   single    1.414  0.020  1.414
 OQY  C18  C17   aromatic  1.389  0.020  1.389
 OQY  C18  C13   aromatic  1.392  0.020  1.392
 OQY  C17  C16   aromatic  1.388  0.020  1.388
 OQY  C34  C31   single    1.531  0.020  1.531
 OQY  N29  C09   single    1.442  0.020  1.442
 OQY  C09  C31   single    1.552  0.020  1.552
 OQY  C09  C08   single    1.528  0.020  1.528
 OQY  C11  C13   single    1.501  0.020  1.501
 OQY  C11  C06   single    1.537  0.020  1.537
 OQY  N07  C06   single    1.447  0.020  1.447
 OQY  N07  C08   single    1.342  0.020  1.342
 OQY  C13  C14   aromatic  1.394  0.020  1.394
 OQY  C05  C06   single    1.527  0.020  1.527
 OQY  C05  C03   single    1.527  0.020  1.527
 OQY  C31  C36   single    1.529  0.020  1.529
 OQY  C31  C35   single    1.529  0.020  1.529
 OQY  C16  C15   aromatic  1.390  0.020  1.390
 OQY  C08  O12   double    1.223  0.020  1.223
 OQY  C03  C02   single    1.527  0.020  1.527
 OQY  C14  C15   aromatic  1.387  0.020  1.387
 OQY  C02  N01   single    1.449  0.020  1.449
 OQY  C02  C04   single    1.533  0.020  1.533
 OQY  N01  C19   single    1.344  0.020  1.344
 OQY  C04  C23   single    1.503  0.020  1.503
 OQY  C19  O21   single    1.342  0.020  1.342
 OQY  C19  O20   double    1.215  0.020  1.215
 OQY  O21  C22   single    1.425  0.020  1.425
 OQY  O39  C38   single    1.410  0.020  1.410
 OQY  O39  C40   single    1.409  0.020  1.409
 OQY  C38  C22   single    1.517  0.020  1.517
 OQY  C23  C28   aromatic  1.392  0.020  1.392
 OQY  C23  C24   aromatic  1.395  0.020  1.395
 OQY  C28  C27   aromatic  1.390  0.020  1.390
 OQY  C22  C41   single    1.538  0.020  1.538
 OQY  O42  C43   single    1.424  0.020  1.424
 OQY  O42  C40   single    1.385  0.020  1.385
 OQY  C43  C44   single    1.521  0.020  1.521
 OQY  C40  C41   single    1.550  0.020  1.550
 OQY  C24  C25   aromatic  1.387  0.020  1.387
 OQY  C41  C44   single    1.529  0.020  1.529
 OQY  C27  C26   aromatic  1.387  0.020  1.387
 OQY  C25  C26   aromatic  1.390  0.020  1.390
 OQY  C15  H151  single    0.930  0.020  1.080
 OQY  C17  H171  single    0.930  0.020  1.080
 OQY  C22  H221  single    0.970  0.020  1.090
 OQY  C24  H241  single    0.930  0.020  1.080
 OQY  C26  H261  single    0.930  0.020  1.080
 OQY  C28  H281  single    0.930  0.020  1.080
 OQY  C02  H021  single    0.970  0.020  1.090
 OQY  C03  H032  single    0.970  0.020  1.090
 OQY  C03  H031  single    0.970  0.020  1.090
 OQY  C04  H042  single    0.970  0.020  1.090
 OQY  C04  H041  single    0.970  0.020  1.090
 OQY  C05  H051  single    0.970  0.020  1.090
 OQY  C06  H061  single    0.970  0.020  1.090
 OQY  C09  H091  single    0.970  0.020  1.090
 OQY  C11  H112  single    0.970  0.020  1.090
 OQY  C11  H111  single    0.970  0.020  1.090
 OQY  C14  H141  single    0.930  0.020  1.080
 OQY  C16  H161  single    0.930  0.020  1.080
 OQY  C18  H181  single    0.930  0.020  1.080
 OQY  C25  H251  single    0.930  0.020  1.080
 OQY  C27  H271  single    0.930  0.020  1.080
 OQY  C34  H341  single    0.970  0.020  1.090
 OQY  C34  H342  single    0.970  0.020  1.090
 OQY  C34  H343  single    0.970  0.020  1.090
 OQY  C35  H353  single    0.970  0.020  1.090
 OQY  C35  H352  single    0.970  0.020  1.090
 OQY  C35  H351  single    0.970  0.020  1.090
 OQY  C36  H363  single    0.970  0.020  1.090
 OQY  C36  H362  single    0.970  0.020  1.090
 OQY  C36  H361  single    0.970  0.020  1.090
 OQY  C37  H373  single    0.970  0.020  1.090
 OQY  C37  H371  single    0.970  0.020  1.090
 OQY  C37  H372  single    0.970  0.020  1.090
 OQY  C38  H382  single    0.970  0.020  1.090
 OQY  C38  H381  single    0.970  0.020  1.090
 OQY  C40  H401  single    0.970  0.020  1.090
 OQY  C41  H411  single    0.970  0.020  1.090
 OQY  C43  H432  single    0.970  0.020  1.090
 OQY  C43  H431  single    0.970  0.020  1.090
 OQY  C44  H442  single    0.970  0.020  1.090
 OQY  C44  H441  single    0.970  0.020  1.090
 OQY  N01  H011  single    0.860  0.020  1.020
 OQY  N07  H071  single    0.860  0.020  1.020
 OQY  N29  H291  single    0.860  0.020  1.020
 OQY  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
 OQY  C18   C13  C14   118.43  3.000
 OQY  C14   C13  C11   120.57  3.000
 OQY  C18   C13  C11   120.96  3.000
 OQY  H151  C15  C16   120.07  3.000
 OQY  H151  C15  C14   119.83  3.000
 OQY  C16   C15  C14   120.09  3.000
 OQY  H171  C17  C18   119.72  3.000
 OQY  H171  C17  C16   120.11  3.000
 OQY  C18   C17  C16   120.17  3.000
 OQY  H221  C22  O21   110.21  3.000
 OQY  H221  C22  C41   112.34  3.000
 OQY  O21   C22  C41   112.90  3.000
 OQY  H221  C22  C38   111.78  3.000
 OQY  C41   C22  C38   101.58  3.000
 OQY  O21   C22  C38   107.70  3.000
 OQY  H241  C24  C25   119.50  3.000
 OQY  H241  C24  C23   119.60  3.000
 OQY  C25   C24  C23   120.90  3.000
 OQY  H261  C26  C27   120.28  3.000
 OQY  H261  C26  C25   120.20  3.000
 OQY  C27   C26  C25   119.51  3.000
 OQY  H281  C28  C27   119.59  3.000
 OQY  H281  C28  C23   119.49  3.000
 OQY  C27   C28  C23   120.92  3.000
 OQY  H021  C02  N01   107.03  3.000
 OQY  H021  C02  C04   107.94  3.000
 OQY  N01   C02  C04   110.65  3.000
 OQY  H021  C02  C03   109.58  3.000
 OQY  C04   C02  C03   110.10  3.000
 OQY  N01   C02  C03   111.43  3.000
 OQY  H041  C04  H042  106.47  3.000
 OQY  H041  C04  C23   109.69  3.000
 OQY  H042  C04  C23   109.97  3.000
 OQY  H041  C04  C02   107.89  3.000
 OQY  H042  C04  C02   109.19  3.000
 OQY  C23   C04  C02   113.39  3.000
 OQY  H051  C05  O10   110.55  3.000
 OQY  H051  C05  C06   106.31  3.000
 OQY  O10   C05  C06   107.48  3.000
 OQY  H051  C05  C03   108.69  3.000
 OQY  C06   C05  C03   113.32  3.000
 OQY  O10   C05  C03   110.43  3.000
 OQY  H061  C06  N07   107.19  3.000
 OQY  H061  C06  C11   107.43  3.000
 OQY  N07   C06  C11   110.35  3.000
 OQY  H061  C06  C05   107.62  3.000
 OQY  N07   C06  C05   111.84  3.000
 OQY  C11   C06  C05   112.15  3.000
 OQY  H091  C09  N29   107.12  3.000
 OQY  H091  C09  C31   106.72  3.000
 OQY  N29   C09  C31   112.66  3.000
 OQY  H091  C09  C08   109.03  3.000
 OQY  C31   C09  C08   113.69  3.000
 OQY  N29   C09  C08   107.39  3.000
 OQY  H111  C11  H112  107.10  3.000
 OQY  H111  C11  C06   109.99  3.000
 OQY  H112  C11  C06   108.12  3.000
 OQY  H111  C11  C13   110.05  3.000
 OQY  H112  C11  C13   110.11  3.000
 OQY  C06   C11  C13   111.36  3.000
 OQY  H141  C14  C15   119.63  3.000
 OQY  H141  C14  C13   119.42  3.000
 OQY  C15   C14  C13   120.95  3.000
 OQY  H161  C16  C17   120.25  3.000
 OQY  H161  C16  C15   120.26  3.000
 OQY  C17   C16  C15   119.49  3.000
 OQY  H181  C18  C17   119.56  3.000
 OQY  H181  C18  C13   119.57  3.000
 OQY  C17   C18  C13   120.87  3.000
 OQY  C04   C23  C28   121.13  3.000
 OQY  C28   C23  C24   118.40  3.000
 OQY  C04   C23  C24   120.47  3.000
 OQY  H251  C25  C26   120.10  3.000
 OQY  H251  C25  C24   119.77  3.000
 OQY  C26   C25  C24   120.13  3.000
 OQY  H271  C27  C28   119.79  3.000
 OQY  H271  C27  C26   120.08  3.000
 OQY  C28   C27  C26   120.13  3.000
 OQY  C36   C31  C35   109.09  3.000
 OQY  C35   C31  C34   109.08  3.000
 OQY  C36   C31  C34   108.81  3.000
 OQY  C35   C31  C09   112.77  3.000
 OQY  C36   C31  C09   109.21  3.000
 OQY  C34   C31  C09   107.80  3.000
 OQY  H343  C34  H342  108.12  3.000
 OQY  H343  C34  H341  107.48  3.000
 OQY  H342  C34  H341  107.70  3.000
 OQY  H343  C34  C31   111.91  3.000
 OQY  H342  C34  C31   111.39  3.000
 OQY  H341  C34  C31   110.06  3.000
 OQY  H351  C35  H352  106.98  3.000
 OQY  H351  C35  H353  108.19  3.000
 OQY  H352  C35  H353  107.39  3.000
 OQY  H351  C35  C31   112.23  3.000
 OQY  H352  C35  C31   109.42  3.000
 OQY  H353  C35  C31   112.38  3.000
 OQY  H361  C36  H362  107.62  3.000
 OQY  H361  C36  H363  107.04  3.000
 OQY  H362  C36  H363  108.11  3.000
 OQY  H361  C36  C31   109.94  3.000
 OQY  H362  C36  C31   111.77  3.000
 OQY  H363  C36  C31   112.14  3.000
 OQY  H381  C38  H382  108.03  3.000
 OQY  H381  C38  O39   111.50  3.000
 OQY  H382  C38  O39   109.45  3.000
 OQY  H381  C38  C22   108.97  3.000
 OQY  H382  C38  C22   113.58  3.000
 OQY  O39   C38  C22   105.35  3.000
 OQY  H401  C40  O42   108.01  3.000
 OQY  H401  C40  O39   109.76  3.000
 OQY  O42   C40  O39   110.60  3.000
 OQY  H401  C40  C41   113.78  3.000
 OQY  O42   C40  C41   108.13  3.000
 OQY  O39   C40  C41   106.55  3.000
 OQY  H411  C41  C44   111.56  3.000
 OQY  H411  C41  C40   111.15  3.000
 OQY  C44   C41  C40   102.75  3.000
 OQY  H411  C41  C22   108.46  3.000
 OQY  C44   C41  C22   118.41  3.000
 OQY  C40   C41  C22   104.04  3.000
 OQY  H431  C43  H432  107.96  3.000
 OQY  H431  C43  O42   111.29  3.000
 OQY  H432  C43  O42   108.20  3.000
 OQY  H431  C43  C44   111.68  3.000
 OQY  H432  C43  C44   113.37  3.000
 OQY  O42   C43  C44   104.30  3.000
 OQY  H441  C44  H442  106.61  3.000
 OQY  H441  C44  C43   113.06  3.000
 OQY  H442  C44  C43   109.78  3.000
 OQY  H441  C44  C41   115.33  3.000
 OQY  H442  C44  C41   109.17  3.000
 OQY  C43   C44  C41   102.82  3.000
 OQY  H011  N01  C19   118.23  3.000
 OQY  H011  N01  C02   117.48  3.000
 OQY  C19   N01  C02   123.86  3.000
 OQY  H071  N07  C08   118.23  3.000
 OQY  H071  N07  C06   117.00  3.000
 OQY  C08   N07  C06   124.00  3.000
 OQY  H291  N29  C30   118.19  3.000
 OQY  H291  N29  C09   117.73  3.000
 OQY  C30   N29  C09   123.15  3.000
 OQY  H101  O10  C05   108.71  3.000
 OQY  C19   O21  C22   118.16  3.000
 OQY  C37   O32  C30   116.99  3.000
 OQY  C40   O39  C38   107.84  3.000
 OQY  C43   O42  C40   109.08  3.000
 OQY  O12   C08  N07   123.92  3.000
 OQY  O12   C08  C09   120.67  3.000
 OQY  N07   C08  C09   115.40  3.000
 OQY  H031  C03  H032  106.28  3.000
 OQY  H031  C03  C05   108.92  3.000
 OQY  H032  C03  C05   108.22  3.000
 OQY  H031  C03  C02   108.44  3.000
 OQY  H032  C03  C02   108.67  3.000
 OQY  C05   C03  C02   115.89  3.000
 OQY  O21   C19  O20   123.72  3.000
 OQY  O20   C19  N01   125.80  3.000
 OQY  O21   C19  N01   110.48  3.000
 OQY  O33   C30  O32   123.87  3.000
 OQY  O32   C30  N29   110.38  3.000
 OQY  O33   C30  N29   125.74  3.000
 OQY  H372  C37  H371  109.03  3.000
 OQY  H372  C37  H373  109.04  3.000
 OQY  H371  C37  H373  109.07  3.000
 OQY  H372  C37  O32   111.95  3.000
 OQY  H371  C37  O32   111.77  3.000
 OQY  H373  C37  O32   105.88  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
 OQY  CONST_01  C16   C17  C18  C13     0.00   0.0  0
 OQY  CONST_02  C16   C15  C14  C13     0.00   0.0  0
 OQY  CONST_03  C18   C17  C16  C15     0.00   0.0  0
 OQY  CONST_04  C18   C13  C14  C15     0.00   0.0  0
 OQY  CONST_05  C14   C13  C18  C17     0.00   0.0  0
 OQY  CONST_06  C14   C15  C16  C17     0.00   0.0  0
 OQY  CONST_07  C27   C28  C23  C24     0.00   0.0  0
 OQY  CONST_08  C27   C26  C25  C24     0.00   0.0  0
 OQY  CONST_09  C23   C28  C27  C26     0.00   0.0  0
 OQY  CONST_10  C23   C24  C25  C26     0.00   0.0  0
 OQY  CONST_11  C25   C24  C23  C28     0.00   0.0  0
 OQY  CONST_12  C25   C26  C27  C28     0.00   0.0  0
 OQY  CONST_13  C11   C13  C14  C15   180.00   0.0  0
 OQY  CONST_14  C11   C13  C18  C17   180.00   0.0  0
 OQY  CONST_15  C27   C28  C23  C04   180.00   0.0  0
 OQY  CONST_16  C25   C24  C23  C04   180.00   0.0  0
 OQY  CONST_17  H171  C17  C18  C13   180.00   0.0  0
 OQY  CONST_18  H151  C15  C14  C13   180.00   0.0  0
 OQY  CONST_19  H281  C28  C23  C24   180.00   0.0  0
 OQY  CONST_20  H261  C26  C25  C24   180.00   0.0  0
 OQY  CONST_21  H241  C24  C25  C26   180.00   0.0  0
 OQY  CONST_22  H181  C18  C13  C14   180.00   0.0  0
 OQY  CONST_23  H161  C16  C15  C14   180.00   0.0  0
 OQY  CONST_24  H141  C14  C15  C16   180.00   0.0  0
 OQY  CONST_25  H271  C27  C28  C23   180.00   0.0  0
 OQY  CONST_26  H251  C25  C24  C23   180.00   0.0  0
 OQY  CONST_27  C09   C08  N07  C06   180.00   0.0  0
 OQY  CONST_28  O12   C08  N07  C06     0.00   0.0  0
 OQY  CONST_29  H071  N07  C08  C09     0.00   0.0  0
 OQY  Var_01    C44   C43  O42  C40    34.61  30.0  1
 OQY  Var_02    O42   C43  C44  C41   -35.15  30.0  1
 OQY  Var_03    H382  C38  O39  C40   161.46  30.0  1
 OQY  Var_04    C02   C04  C23  C24   -65.35  30.0  2
 OQY  Var_05    C18   C13  C11  C06    96.99  30.0  2
 OQY  Var_06    N01   C19  O21  C22   177.92  30.0  1
 OQY  Var_07    O21   C19  N01  C02  -174.63  30.0  2
 OQY  Var_08    O33   C30  N29  C09    -5.83  30.0  2
 OQY  Var_09    H341  C34  C31  C09  -177.74  30.0  3
 OQY  Var_10    H363  C36  C31  C09   -68.40  30.0  3
 OQY  Var_11    H353  C35  C31  C09    64.60  30.0  3
 OQY  Var_12    H373  C37  O32  C30   179.48  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
 OQY  chir_01  C22  O21  C38  C41  negativ
 OQY  chir_02  C02  N01  C03  C04  positiv
 OQY  chir_03  C05  O10  C06  C03  positiv
 OQY  chir_04  C06  N07  C11  C05  negativ
 OQY  chir_05  C09  N29  C31  C08  negativ
 OQY  chir_06  C40  O39  O42  C41  negativ
 OQY  chir_07  C41  C22  C40  C44  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
 OQY  plan-1  C13   0.020
 OQY  plan-1  C15   0.020
 OQY  plan-1  C17   0.020
 OQY  plan-1  C11   0.020
 OQY  plan-1  C14   0.020
 OQY  plan-1  C16   0.020
 OQY  plan-1  C18   0.020
 OQY  plan-1  H151  0.020
 OQY  plan-1  H171  0.020
 OQY  plan-1  H141  0.020
 OQY  plan-1  H161  0.020
 OQY  plan-1  H181  0.020
 OQY  plan-2  C24   0.020
 OQY  plan-2  C26   0.020
 OQY  plan-2  C28   0.020
 OQY  plan-2  C04   0.020
 OQY  plan-2  C23   0.020
 OQY  plan-2  C25   0.020
 OQY  plan-2  C27   0.020
 OQY  plan-2  H241  0.020
 OQY  plan-2  H261  0.020
 OQY  plan-2  H281  0.020
 OQY  plan-2  H251  0.020
 OQY  plan-2  H271  0.020
 OQY  plan-3  C06   0.020
 OQY  plan-3  C09   0.020
 OQY  plan-3  N07   0.020
 OQY  plan-3  H071  0.020
 OQY  plan-3  C08   0.020
 OQY  plan-3  O12   0.020
 OQY  plan-4  N29   0.020
 OQY  plan-4  O32   0.020
 OQY  plan-4  O33   0.020
 OQY  plan-4  C30   0.020
 OQY  plan-5  N01   0.020
 OQY  plan-5  O20   0.020
 OQY  plan-5  O21   0.020
 OQY  plan-5  C19   0.020

