# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 21 04:38:16 2022
#   Inital geometry file: a 206 line input string
#   Ligand name: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3S,5S)-3-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](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)Cc4ccccc4)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
 OQV  OQV  '(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3S,5S)-3-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_OQV
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
 OQV  C13   C  CR6   0   0.155  69.7379  59.5585  17.8593
 OQV  C15   C  CR16  0  -0.233  69.6577  60.6794  20.0021
 OQV  C17   C  CR16  0  -0.242  69.2254  58.3228  19.8757
 OQV  C21   C  CH1   0  -0.175  69.7296  54.2169  14.5566
 OQV  C28   C  CR6   0   0.143  74.1011  54.4652  14.6000
 OQV  C02   C  CH1   0  -0.119  72.7286  56.5721  14.5656
 OQV  C04   C  CH2   0  -0.502  73.9710  55.8462  14.0263
 OQV  C05   C  CH1   0   0.057  71.4224  58.7861  14.4476
 OQV  C06   C  CH1   0  -0.126  71.2574  58.8632  15.9730
 OQV  C11   C  CH2   0  -0.535  69.9649  59.5863  16.3738
 OQV  C14   C  CR16  0  -0.326  69.8584  60.7126  18.6270
 OQV  C16   C  CR16  0  -0.271  69.3432  59.4838  20.6313
 OQV  C18   C  CR16  0  -0.311  69.4186  58.3632  18.5028
 OQV  C25   C  CT    0  -0.084  68.3035  54.7699  14.8230
 OQV  C27   C  CH3   0  -0.664  67.9129  54.7063  16.2997
 OQV  C29   C  CR16  0  -0.314  73.6355  53.3514  13.9064
 OQV  C30   C  CR16  0  -0.244  73.7011  52.0826  14.4686
 OQV  C31   C  CR16  0  -0.274  74.2323  51.9098  15.7391
 OQV  C32   C  CR16  0  -0.239  74.7028  53.0138  16.4400
 OQV  C33   C  CR16  0  -0.300  74.6378  54.2783  15.8727
 OQV  C34   C  CH3   0  -0.645  67.3165  53.9257  14.0138
 OQV  C35   C  CR15  0   0.009  75.0585  59.3238  18.9085
 OQV  C36   C  CH2   0  -0.197  76.3172  60.1515  18.7350
 OQV  C38   C  C     0   0.330  75.3608  61.0259  20.6162
 OQV  C39   C  C     0  -0.421  74.6603  59.6710  20.3504
 OQV  C41   C  CH2   0  -0.184  73.1196  61.4863  20.4228
 OQV  C42   C  CH2   0  -0.469  73.1943  59.9819  20.6410
 OQV  C43   C  CH3   0  -0.418  70.5710  49.5017  14.2882
 OQV  C44   C  CH3   0  -0.665  68.2276  56.2186  14.3410
 OQV  N01   N  NH1   0  -0.627  71.5325  55.8133  14.2550
 OQV  N07   N  NH1   0  -0.648  72.4018  59.4970  16.5854
 OQV  N22   N  NH1   0  -0.658  69.9061  52.8750  15.0553
 OQV  O09   O  O2    0  -0.491  74.1099  59.7784  17.9474
 OQV  O10   O  OH1   0  -0.671  71.5527  60.0748  13.8801
 OQV  O24   O  O2    0  -0.479  70.3299  50.7123  14.9938
 OQV  O26   O  O     0  -0.513  70.2359  51.8428  13.0490
 OQV  O37   O  O     0  -0.496  76.0764  61.3464  19.4457
 OQV  O40   O  O     0  -0.491  74.3805  61.9735  20.8702
 OQV  H151  H  HCR6  0   0.252  69.7523  61.5893  20.5813
 OQV  H171  H  HCR6  0   0.250  68.9784  57.3851  20.3573
 OQV  H211  H  HCH1  0   0.274  69.8499  54.1722  13.4727
 OQV  H021  H  HCH1  0   0.272  72.8097  56.6037  15.6509
 OQV  H042  H  HCH2  0   0.253  74.8497  56.4456  14.2773
 OQV  H041  H  HCH2  0   0.248  73.9164  55.8024  12.9347
 OQV  H051  H  HCH1  0   0.223  70.5289  58.2830  14.0566
 OQV  H061  H  HCH1  0   0.273  71.1962  57.8446  16.3567
 OQV  H111  H  HCH2  0   0.252  69.9917  60.6232  16.0288
 OQV  H112  H  HCH2  0   0.260  69.1297  59.1016  15.8598
 OQV  H141  H  HCR6  0   0.245  70.1048  61.6508  18.1435
 OQV  H161  H  HCR6  0   0.251  69.1901  59.4549  21.7024
 OQV  H181  H  HCR6  0   0.259  69.3214  57.4526  17.9210
 OQV  H271  H  HCH3  0   0.247  68.5607  55.3171  16.9269
 OQV  H272  H  HCH3  0   0.229  66.8922  55.0730  16.4226
 OQV  H273  H  HCH3  0   0.225  67.9324  53.6843  16.6816
 OQV  H291  H  HCR6  0   0.244  73.2176  53.4746  12.9140
 OQV  H301  H  HCR6  0   0.256  73.3423  51.2280  13.9091
 OQV  H311  H  HCR6  0   0.250  74.2839  50.9221  16.1788
 OQV  H321  H  HCR6  0   0.250  75.1234  52.8888  17.4297
 OQV  H331  H  HCR6  0   0.243  75.0029  55.1350  16.4288
 OQV  H342  H  HCH3  0   0.232  66.3014  54.3042  14.1470
 OQV  H343  H  HCH3  0   0.226  67.5450  53.9562  12.9463
 OQV  H341  H  HCH3  0   0.231  67.3214  52.8822  14.3315
 OQV  H351  H  HCR5  0   0.268  75.2481  58.2592  18.7762
 OQV  H361  H  HCH2  0   0.252  76.5432  60.3873  17.6943
 OQV  H362  H  HCH2  0   0.222  77.1696  59.6001  19.1520
 OQV  H381  H  H     0   0.217  76.0449  61.0102  21.4725
 OQV  H391  H  H     0   0.288  75.0468  58.8929  21.0091
 OQV  H412  H  HCH2  0   0.233  72.3407  61.9695  21.0129
 OQV  H411  H  HCH2  0   0.214  72.9472  61.7354  19.3709
 OQV  H421  H  HCH2  0   0.256  72.9773  59.7474  21.6844
 OQV  H422  H  HCH2  0   0.257  72.4792  59.4258  20.0381
 OQV  H432  H  HCH3  0   0.246  70.6499  48.7270  15.0460
 OQV  H431  H  HCH3  0   0.234  69.7522  49.2568  13.6116
 OQV  H433  H  HCH3  0   0.235  71.5022  49.5398  13.7222
 OQV  H443  H  HCH3  0   0.241  68.8377  56.8863  14.9521
 OQV  H442  H  HCH3  0   0.229  68.5523  56.3212  13.3029
 OQV  H441  H  HCH3  0   0.237  67.1991  56.5778  14.4015
 OQV  H011  H  HNH1  0   0.398  71.3030  55.7116  13.2774
 OQV  H071  H  HNH1  0   0.393  72.5893  60.4568  16.3365
 OQV  H221  H  HNH1  0   0.399  69.9393  52.7433  16.0545
 OQV  H101  H  HOH1  0   0.454  70.6817  60.4767  13.8120
 OQV  C08   C  C     0   0.765  73.1763  58.9168  17.5164
 OQV  C03   C  CH2   0  -0.456  72.6495  57.9930  14.0145
 OQV  C19   C  C     0   0.579  70.8437  55.0822  15.1462
 OQV  O12   O  O     0  -0.514  73.0726  57.7756  17.9212
 OQV  C23   C  C     0   0.753  70.1668  51.8184  14.2607
 OQV  O20   O  O     0  -0.488  71.0724  55.0761  16.3482
 OQV  H032  H  HCH2  0   0.243  72.6620  57.9570  12.9201
 OQV  H031  H  HCH2  0   0.241  73.5555  58.5247  14.3184

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
 OQV  C43  O24   single    1.422  0.020  1.422
 OQV  O26  C23   double    1.214  0.020  1.214
 OQV  C23  O24   single    1.337  0.020  1.337
 OQV  C23  N22   single    1.348  0.020  1.348
 OQV  C29  C30   aromatic  1.389  0.020  1.389
 OQV  C29  C28   aromatic  1.392  0.020  1.392
 OQV  C30  C31   aromatic  1.388  0.020  1.388
 OQV  C34  C25   single    1.530  0.020  1.530
 OQV  O10  C05   single    1.414  0.020  1.414
 OQV  N22  C21   single    1.442  0.020  1.442
 OQV  C21  C25   single    1.553  0.020  1.553
 OQV  C21  C19   single    1.529  0.020  1.529
 OQV  N01  C02   single    1.450  0.020  1.450
 OQV  N01  C19   single    1.343  0.020  1.343
 OQV  C04  C28   single    1.501  0.020  1.501
 OQV  C04  C02   single    1.537  0.020  1.537
 OQV  C28  C33   aromatic  1.394  0.020  1.394
 OQV  C03  C05   single    1.524  0.020  1.524
 OQV  C03  C02   single    1.526  0.020  1.526
 OQV  C31  C32   aromatic  1.390  0.020  1.390
 OQV  C05  C06   single    1.536  0.020  1.536
 OQV  C25  C44   single    1.529  0.020  1.529
 OQV  C25  C27   single    1.529  0.020  1.529
 OQV  C19  O20   double    1.224  0.020  1.224
 OQV  C33  C32   aromatic  1.387  0.020  1.387
 OQV  C06  C11   single    1.534  0.020  1.534
 OQV  C06  N07   single    1.444  0.020  1.444
 OQV  C11  C13   single    1.503  0.020  1.503
 OQV  N07  C08   single    1.343  0.020  1.343
 OQV  C08  O09   single    1.342  0.020  1.342
 OQV  C08  O12   double    1.215  0.020  1.215
 OQV  C13  C14   aromatic  1.391  0.020  1.391
 OQV  C13  C18   aromatic  1.395  0.020  1.395
 OQV  O09  C35   single    1.425  0.020  1.425
 OQV  C14  C15   aromatic  1.390  0.020  1.390
 OQV  C36  O37   single    1.411  0.020  1.411
 OQV  C36  C35   single    1.516  0.020  1.516
 OQV  O37  C38   single    1.409  0.020  1.409
 OQV  C18  C17   aromatic  1.387  0.020  1.387
 OQV  C35  C39   single    1.536  0.020  1.536
 OQV  C41  O40   single    1.424  0.020  1.424
 OQV  C41  C42   single    1.522  0.020  1.522
 OQV  O40  C38   single    1.387  0.020  1.387
 OQV  C15  C16   aromatic  1.387  0.020  1.387
 OQV  C38  C39   single    1.548  0.020  1.548
 OQV  C42  C39   single    1.527  0.020  1.527
 OQV  C17  C16   aromatic  1.390  0.020  1.390
 OQV  C15  H151  single    0.930  0.020  1.080
 OQV  C17  H171  single    0.930  0.020  1.080
 OQV  C21  H211  single    0.970  0.020  1.090
 OQV  C02  H021  single    0.970  0.020  1.090
 OQV  C03  H032  single    0.970  0.020  1.090
 OQV  C03  H031  single    0.970  0.020  1.090
 OQV  C04  H042  single    0.970  0.020  1.090
 OQV  C04  H041  single    0.970  0.020  1.090
 OQV  C05  H051  single    0.970  0.020  1.090
 OQV  C06  H061  single    0.970  0.020  1.090
 OQV  C11  H111  single    0.970  0.020  1.090
 OQV  C11  H112  single    0.970  0.020  1.090
 OQV  C14  H141  single    0.930  0.020  1.080
 OQV  C16  H161  single    0.930  0.020  1.080
 OQV  C18  H181  single    0.930  0.020  1.080
 OQV  C27  H271  single    0.970  0.020  1.090
 OQV  C27  H272  single    0.970  0.020  1.090
 OQV  C27  H273  single    0.970  0.020  1.090
 OQV  C29  H291  single    0.930  0.020  1.080
 OQV  C30  H301  single    0.930  0.020  1.080
 OQV  C31  H311  single    0.930  0.020  1.080
 OQV  C32  H321  single    0.930  0.020  1.080
 OQV  C33  H331  single    0.930  0.020  1.080
 OQV  C34  H342  single    0.970  0.020  1.090
 OQV  C34  H343  single    0.970  0.020  1.090
 OQV  C34  H341  single    0.970  0.020  1.090
 OQV  C35  H351  single    0.970  0.020  1.090
 OQV  C36  H361  single    0.970  0.020  1.090
 OQV  C36  H362  single    0.970  0.020  1.090
 OQV  C38  H381  single    0.970  0.020  1.090
 OQV  C39  H391  single    0.970  0.020  1.090
 OQV  C41  H412  single    0.970  0.020  1.090
 OQV  C41  H411  single    0.970  0.020  1.090
 OQV  C42  H421  single    0.970  0.020  1.090
 OQV  C42  H422  single    0.970  0.020  1.090
 OQV  C43  H432  single    0.970  0.020  1.090
 OQV  C43  H431  single    0.970  0.020  1.090
 OQV  C43  H433  single    0.970  0.020  1.090
 OQV  C44  H443  single    0.970  0.020  1.090
 OQV  C44  H442  single    0.970  0.020  1.090
 OQV  C44  H441  single    0.970  0.020  1.090
 OQV  N01  H011  single    0.860  0.020  1.020
 OQV  N07  H071  single    0.860  0.020  1.020
 OQV  N22  H221  single    0.860  0.020  1.020
 OQV  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
 OQV  C18   C13  C14   118.43  3.000
 OQV  C18   C13  C11   120.43  3.000
 OQV  C14   C13  C11   121.13  3.000
 OQV  H151  C15  C16   120.10  3.000
 OQV  H151  C15  C14   119.77  3.000
 OQV  C16   C15  C14   120.13  3.000
 OQV  H171  C17  C18   119.82  3.000
 OQV  H171  C17  C16   120.06  3.000
 OQV  C18   C17  C16   120.12  3.000
 OQV  H211  C21  N22   106.96  3.000
 OQV  H211  C21  C25   106.63  3.000
 OQV  N22   C21  C25   112.61  3.000
 OQV  H211  C21  C19   109.02  3.000
 OQV  C25   C21  C19   113.68  3.000
 OQV  N22   C21  C19   107.70  3.000
 OQV  C33   C28  C29   118.45  3.000
 OQV  C33   C28  C04   120.38  3.000
 OQV  C29   C28  C04   121.11  3.000
 OQV  H021  C02  N01   106.86  3.000
 OQV  H021  C02  C04   107.65  3.000
 OQV  N01   C02  C04   110.15  3.000
 OQV  H021  C02  C03   109.68  3.000
 OQV  C04   C02  C03   110.79  3.000
 OQV  N01   C02  C03   111.54  3.000
 OQV  H041  C04  H042  106.93  3.000
 OQV  H041  C04  C02   109.19  3.000
 OQV  H042  C04  C02   108.08  3.000
 OQV  H041  C04  C28   110.42  3.000
 OQV  H042  C04  C28   110.32  3.000
 OQV  C02   C04  C28   111.75  3.000
 OQV  H051  C05  O10   110.47  3.000
 OQV  H051  C05  C06   106.82  3.000
 OQV  O10   C05  C06   111.26  3.000
 OQV  H051  C05  C03   108.41  3.000
 OQV  C06   C05  C03   113.25  3.000
 OQV  O10   C05  C03   106.62  3.000
 OQV  H061  C06  N07   107.78  3.000
 OQV  H061  C06  C11   107.52  3.000
 OQV  N07   C06  C11   110.48  3.000
 OQV  H061  C06  C05   107.97  3.000
 OQV  N07   C06  C05   110.97  3.000
 OQV  C11   C06  C05   111.93  3.000
 OQV  H112  C11  H111  106.89  3.000
 OQV  H112  C11  C06   108.16  3.000
 OQV  H111  C11  C06   110.12  3.000
 OQV  H112  C11  C13   109.93  3.000
 OQV  H111  C11  C13   109.46  3.000
 OQV  C06   C11  C13   112.13  3.000
 OQV  H141  C14  C15   119.65  3.000
 OQV  H141  C14  C13   119.44  3.000
 OQV  C15   C14  C13   120.90  3.000
 OQV  H161  C16  C17   120.24  3.000
 OQV  H161  C16  C15   120.26  3.000
 OQV  C17   C16  C15   119.51  3.000
 OQV  H181  C18  C17   119.60  3.000
 OQV  H181  C18  C13   119.50  3.000
 OQV  C17   C18  C13   120.90  3.000
 OQV  C44   C25  C34   108.91  3.000
 OQV  C44   C25  C27   109.35  3.000
 OQV  C34   C25  C27   108.85  3.000
 OQV  C27   C25  C21   112.68  3.000
 OQV  C44   C25  C21   109.21  3.000
 OQV  C34   C25  C21   107.77  3.000
 OQV  H273  C27  H272  106.97  3.000
 OQV  H273  C27  H271  108.25  3.000
 OQV  H272  C27  H271  107.63  3.000
 OQV  H273  C27  C25   111.87  3.000
 OQV  H272  C27  C25   109.49  3.000
 OQV  H271  C27  C25   112.39  3.000
 OQV  H291  C29  C30   119.51  3.000
 OQV  H291  C29  C28   119.61  3.000
 OQV  C30   C29  C28   120.88  3.000
 OQV  H301  C30  C31   120.11  3.000
 OQV  H301  C30  C29   119.74  3.000
 OQV  C31   C30  C29   120.15  3.000
 OQV  H311  C31  C32   120.25  3.000
 OQV  H311  C31  C30   120.25  3.000
 OQV  C32   C31  C30   119.49  3.000
 OQV  H321  C32  C33   119.81  3.000
 OQV  H321  C32  C31   120.06  3.000
 OQV  C33   C32  C31   120.13  3.000
 OQV  H331  C33  C32   119.64  3.000
 OQV  H331  C33  C28   119.46  3.000
 OQV  C32   C33  C28   120.90  3.000
 OQV  H341  C34  H343  108.08  3.000
 OQV  H341  C34  H342  107.48  3.000
 OQV  H343  C34  H342  107.71  3.000
 OQV  H341  C34  C25   111.77  3.000
 OQV  H343  C34  C25   111.50  3.000
 OQV  H342  C34  C25   110.12  3.000
 OQV  H351  C35  O09   110.23  3.000
 OQV  H351  C35  C39   112.34  3.000
 OQV  O09   C35  C39   112.87  3.000
 OQV  H351  C35  C36   112.03  3.000
 OQV  C39   C35  C36   101.49  3.000
 OQV  O09   C35  C36   107.53  3.000
 OQV  H362  C36  H361  108.07  3.000
 OQV  H362  C36  O37   111.51  3.000
 OQV  H361  C36  O37   109.44  3.000
 OQV  H362  C36  C35   109.08  3.000
 OQV  H361  C36  C35   113.53  3.000
 OQV  O37   C36  C35   105.25  3.000
 OQV  H381  C38  O40   107.93  3.000
 OQV  H381  C38  O37   109.60  3.000
 OQV  O40   C38  O37   110.84  3.000
 OQV  H381  C38  C39   113.83  3.000
 OQV  O40   C38  C39   108.03  3.000
 OQV  O37   C38  C39   106.64  3.000
 OQV  H391  C39  C42   111.76  3.000
 OQV  H391  C39  C38   111.13  3.000
 OQV  C42   C39  C38   102.92  3.000
 OQV  H391  C39  C35   108.30  3.000
 OQV  C42   C39  C35   118.28  3.000
 OQV  C38   C39  C35   103.99  3.000
 OQV  H411  C41  H412  107.87  3.000
 OQV  H411  C41  O40   111.32  3.000
 OQV  H412  C41  O40   108.12  3.000
 OQV  H411  C41  C42   111.74  3.000
 OQV  H412  C41  C42   113.30  3.000
 OQV  O40   C41  C42   104.46  3.000
 OQV  H422  C42  H421  106.82  3.000
 OQV  H422  C42  C41   113.17  3.000
 OQV  H421  C42  C41   109.86  3.000
 OQV  H422  C42  C39   114.93  3.000
 OQV  H421  C42  C39   109.22  3.000
 OQV  C41   C42  C39   102.77  3.000
 OQV  H433  C43  H431  109.09  3.000
 OQV  H433  C43  H432  108.96  3.000
 OQV  H431  C43  H432  109.10  3.000
 OQV  H433  C43  O24   111.88  3.000
 OQV  H431  C43  O24   111.84  3.000
 OQV  H432  C43  O24   105.86  3.000
 OQV  H441  C44  H442  107.57  3.000
 OQV  H441  C44  H443  107.13  3.000
 OQV  H442  C44  H443  107.97  3.000
 OQV  H441  C44  C25   109.95  3.000
 OQV  H442  C44  C25   111.95  3.000
 OQV  H443  C44  C25   112.05  3.000
 OQV  H011  N01  C19   118.12  3.000
 OQV  H011  N01  C02   116.59  3.000
 OQV  C19   N01  C02   124.46  3.000
 OQV  H071  N07  C08   118.35  3.000
 OQV  H071  N07  C06   117.38  3.000
 OQV  C08   N07  C06   124.15  3.000
 OQV  H221  N22  C23   118.39  3.000
 OQV  H221  N22  C21   117.91  3.000
 OQV  C23   N22  C21   123.32  3.000
 OQV  C35   O09  C08   118.37  3.000
 OQV  H101  O10  C05   109.02  3.000
 OQV  C43   O24  C23   116.94  3.000
 OQV  C38   O37  C36   108.21  3.000
 OQV  C41   O40  C38   109.55  3.000
 OQV  O12   C08  O09   123.74  3.000
 OQV  O12   C08  N07   125.98  3.000
 OQV  O09   C08  N07   110.28  3.000
 OQV  H031  C03  H032  106.52  3.000
 OQV  H031  C03  C05   109.58  3.000
 OQV  H032  C03  C05   108.08  3.000
 OQV  H031  C03  C02   108.02  3.000
 OQV  H032  C03  C02   109.25  3.000
 OQV  C05   C03  C02   115.07  3.000
 OQV  O20   C19  N01   123.97  3.000
 OQV  O20   C19  C21   120.82  3.000
 OQV  N01   C19  C21   115.21  3.000
 OQV  O26   C23  O24   123.85  3.000
 OQV  O24   C23  N22   110.42  3.000
 OQV  O26   C23  N22   125.72  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
 OQV  CONST_01  C16   C15  C14  C13     0.00   0.0  0
 OQV  CONST_02  C16   C17  C18  C13     0.00   0.0  0
 OQV  CONST_03  C18   C13  C14  C15     0.00   0.0  0
 OQV  CONST_04  C18   C17  C16  C15     0.00   0.0  0
 OQV  CONST_05  C14   C13  C18  C17     0.00   0.0  0
 OQV  CONST_06  C14   C15  C16  C17     0.00   0.0  0
 OQV  CONST_07  C31   C30  C29  C28     0.00   0.0  0
 OQV  CONST_08  C31   C32  C33  C28     0.00   0.0  0
 OQV  CONST_09  C32   C31  C30  C29     0.00   0.0  0
 OQV  CONST_10  C32   C33  C28  C29     0.00   0.0  0
 OQV  CONST_11  C33   C28  C29  C30     0.00   0.0  0
 OQV  CONST_12  C33   C32  C31  C30     0.00   0.0  0
 OQV  CONST_13  C11   C13  C14  C15   180.00   0.0  0
 OQV  CONST_14  C11   C13  C18  C17   180.00   0.0  0
 OQV  CONST_15  C30   C29  C28  C04   180.00   0.0  0
 OQV  CONST_16  C32   C33  C28  C04   180.00   0.0  0
 OQV  CONST_17  H151  C15  C14  C13   180.00   0.0  0
 OQV  CONST_18  H171  C17  C18  C13   180.00   0.0  0
 OQV  CONST_19  H301  C30  C29  C28   180.00   0.0  0
 OQV  CONST_20  H321  C32  C33  C28   180.00   0.0  0
 OQV  CONST_21  H181  C18  C13  C14   180.00   0.0  0
 OQV  CONST_22  H161  C16  C15  C14   180.00   0.0  0
 OQV  CONST_23  H141  C14  C15  C16   180.00   0.0  0
 OQV  CONST_24  H311  C31  C30  C29   180.00   0.0  0
 OQV  CONST_25  H331  C33  C28  C29   180.00   0.0  0
 OQV  CONST_26  H291  C29  C30  C31   180.00   0.0  0
 OQV  CONST_27  C02   N01  C19  C21   180.00   0.0  0
 OQV  CONST_28  O20   C19  N01  C02     0.00   0.0  0
 OQV  CONST_29  H011  N01  C19  C21     0.00   0.0  0
 OQV  Var_01    C42   C41  O40  C38    32.76  30.0  1
 OQV  Var_02    O40   C41  C42  C39   -34.72  30.0  1
 OQV  Var_03    H361  C36  O37  C38   160.26  30.0  1
 OQV  Var_04    C29   C28  C04  C02    96.56  30.0  2
 OQV  Var_05    C14   C13  C11  C06   109.70  30.0  2
 OQV  Var_06    N07   C08  O09  C35  -177.85  30.0  1
 OQV  Var_07    O26   C23  N22  C21    -2.91  30.0  2
 OQV  Var_08    O09   C08  N07  C06  -176.47  30.0  2
 OQV  Var_09    H342  C34  C25  C21  -178.09  30.0  3
 OQV  Var_10    H443  C44  C25  C21   -68.34  30.0  3
 OQV  Var_11    H271  C27  C25  C21    62.45  30.0  3
 OQV  Var_12    H432  C43  O24  C23  -178.64  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
 OQV  chir_01  C21  N22  C25  C19  negativ
 OQV  chir_02  C02  N01  C04  C03  negativ
 OQV  chir_03  C05  O10  C06  C03  positiv
 OQV  chir_04  C06  N07  C11  C05  negativ
 OQV  chir_05  C35  O09  C36  C39  negativ
 OQV  chir_06  C38  O37  O40  C39  negativ
 OQV  chir_07  C39  C42  C38  C35  positiv

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
 OQV  plan-1  C13   0.020
 OQV  plan-1  C15   0.020
 OQV  plan-1  C17   0.020
 OQV  plan-1  C11   0.020
 OQV  plan-1  C14   0.020
 OQV  plan-1  C16   0.020
 OQV  plan-1  C18   0.020
 OQV  plan-1  H151  0.020
 OQV  plan-1  H171  0.020
 OQV  plan-1  H141  0.020
 OQV  plan-1  H161  0.020
 OQV  plan-1  H181  0.020
 OQV  plan-2  C28   0.020
 OQV  plan-2  C04   0.020
 OQV  plan-2  C29   0.020
 OQV  plan-2  C30   0.020
 OQV  plan-2  C31   0.020
 OQV  plan-2  C32   0.020
 OQV  plan-2  C33   0.020
 OQV  plan-2  H291  0.020
 OQV  plan-2  H301  0.020
 OQV  plan-2  H311  0.020
 OQV  plan-2  H321  0.020
 OQV  plan-2  H331  0.020
 OQV  plan-3  C21   0.020
 OQV  plan-3  C02   0.020
 OQV  plan-3  N01   0.020
 OQV  plan-3  H011  0.020
 OQV  plan-3  C19   0.020
 OQV  plan-3  O20   0.020
 OQV  plan-4  N22   0.020
 OQV  plan-4  O24   0.020
 OQV  plan-4  O26   0.020
 OQV  plan-4  C23   0.020
 OQV  plan-5  N07   0.020
 OQV  plan-5  O09   0.020
 OQV  plan-5  C08   0.020
 OQV  plan-5  O12   0.020

