# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 21 02:46:30 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-alloisoleucyl]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
 OQA  OQA  '(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-4-hydroxy-5-{[N-(methoxycarbonyl)-L-alloisoleucyl]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_OQA
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
 OQA  C13   C  CR6   0   0.144  22.7029  -3.6393  14.4205
 OQA  C15   C  CR16  0  -0.245  22.6206  -6.0558  14.4651
 OQA  C17   C  CR16  0  -0.240  23.6596  -4.8678  16.2731
 OQA  C22   C  CR15  0   0.012  23.5954   1.1449  18.8369
 OQA  C24   C  CR16  0  -0.330  18.2725   2.2805  18.8806
 OQA  C26   C  CR16  0  -0.271  18.0442   1.0648  20.9445
 OQA  C28   C  CR16  0  -0.302  18.1707  -0.1105  18.8475
 OQA  C02   C  CH1   0  -0.118  19.6644   0.4498  16.1310
 OQA  C04   C  CH2   0  -0.516  18.3798   1.1046  16.6529
 OQA  C05   C  CH1   0   0.069  20.8663  -0.2700  13.9570
 OQA  C06   C  CH1   0  -0.121  21.1150  -1.6967  14.4485
 OQA  C09   C  CH1   0  -0.181  18.1941  -4.1267  14.8042
 OQA  C11   C  CH2   0  -0.503  22.3466  -2.3275  13.7818
 OQA  C14   C  CR16  0  -0.318  22.3332  -4.8484  13.8395
 OQA  C16   C  CR16  0  -0.271  23.2826  -6.0695  15.6846
 OQA  C18   C  CR16  0  -0.298  23.3708  -3.6660  15.6439
 OQA  C23   C  CR6   0   0.153  18.2761   1.0944  18.1527
 OQA  C25   C  CR16  0  -0.232  18.1520   2.2693  20.2652
 OQA  C27   C  CR16  0  -0.238  18.0560  -0.1274  20.2298
 OQA  C31   C  CH1   0  -0.235  16.9977  -3.8808  15.7359
 OQA  C35   C  CH2   0  -0.201  24.7782   2.0776  18.6558
 OQA  C37   C  C     0   0.328  23.8399   2.8037  20.6004
 OQA  C38   C  C     0  -0.420  23.2040   1.4231  20.2973
 OQA  C40   C  CH2   0  -0.185  21.5826   3.1595  20.4917
 OQA  C41   C  CH2   0  -0.467  21.7287   1.6514  20.6260
 OQA  C42   C  CH3   0  -0.660  15.8165  -4.7610  15.3420
 OQA  C43   C  CH2   0  -0.438  16.6192  -2.3971  15.7250
 OQA  C44   C  CH3   0  -0.670  15.5803  -2.0149  16.7704
 OQA  N01   N  NH1   0  -0.651  20.8287   1.1484  16.6368
 OQA  N07   N  NH1   0  -0.629  19.9429  -2.5266  14.2689
 OQA  N29   N  NH1   0  -0.655  18.5909  -5.5154  14.8098
 OQA  O10   O  OH1   0  -0.672  20.7030  -0.3332  12.5544
 OQA  O20   O  O     0  -0.514  21.7097  -0.5376  17.8921
 OQA  O21   O  O2    0  -0.491  22.5908   1.5379  17.9062
 OQA  O32   O  O2    0  -0.479  19.3144  -7.4307  13.9876
 OQA  O33   O  O     0  -0.511  18.9563  -5.7176  12.5712
 OQA  O36   O  O     0  -0.496  24.4643   3.2268  19.4101
 OQA  O39   O  O     0  -0.491  22.8256   3.6766  20.9564
 OQA  H151  H  HCR6  0   0.255  22.3352  -6.9878  13.9944
 OQA  H171  H  HCR6  0   0.249  24.1794  -4.8682  17.2229
 OQA  H221  H  HCR5  0   0.267  23.8724   0.1040  18.6738
 OQA  H241  H  HCR6  0   0.245  18.3553   3.2263  18.3578
 OQA  H261  H  HCR6  0   0.251  17.9499   1.0529  22.0227
 OQA  H281  H  HCR6  0   0.249  18.1712  -1.0479  18.3017
 OQA  H021  H  HCH1  0   0.267  19.7087  -0.5669  16.5206
 OQA  H031  H  HCH2  0   0.240  19.5825   1.4251  14.2209
 OQA  H032  H  HCH2  0   0.240  18.7465  -0.1140  14.2841
 OQA  H042  H  HCH2  0   0.253  18.3221   2.1321  16.2818
 OQA  H041  H  HCH2  0   0.260  17.5274   0.5731  16.2208
 OQA  H051  H  HCH1  0   0.213  21.7671   0.3046  14.2144
 OQA  H061  H  HCH1  0   0.279  21.3108  -1.6466  15.5191
 OQA  H091  H  HCH1  0   0.267  17.8925  -3.8734  13.7853
 OQA  H112  H  HCH2  0   0.248  23.1817  -1.6285  13.8802
 OQA  H111  H  HCH2  0   0.254  22.1665  -2.4644  12.7142
 OQA  H141  H  HCR6  0   0.241  21.8146  -4.8463  12.8879
 OQA  H161  H  HCR6  0   0.249  23.5071  -7.0094  16.1723
 OQA  H181  H  HCR6  0   0.241  23.6602  -2.7317  16.1129
 OQA  H251  H  HCR6  0   0.252  18.1434   3.2039  20.8117
 OQA  H271  H  HCR6  0   0.251  17.9694  -1.0726  20.7506
 OQA  H311  H  HCH1  0   0.226  17.3077  -4.1430  16.7544
 OQA  H342  H  HCH3  0   0.246  19.9687  -9.2188  13.3375
 OQA  H341  H  HCH3  0   0.237  18.8929  -8.4040  12.1879
 OQA  H343  H  HCH3  0   0.233  20.5730  -7.8585  12.3750
 OQA  H352  H  HCH2  0   0.222  25.6836   1.5839  19.0319
 OQA  H371  H  H     0   0.219  24.5718   2.7838  21.4163
 OQA  H381  H  H     0   0.287  23.6383   0.6440  20.9241
 OQA  H402  H  HCH2  0   0.233  20.7883   3.5745  21.1118
 OQA  H401  H  HCH2  0   0.213  21.3912   3.4564  19.4552
 OQA  H411  H  HCH2  0   0.255  21.5417   1.3518  21.6585
 OQA  H412  H  HCH2  0   0.259  21.0246   1.0985  20.0078
 OQA  H422  H  HCH3  0   0.237  14.9799  -4.6215  16.0258
 OQA  H423  H  HCH3  0   0.217  15.4654  -4.5172  14.3363
 OQA  H421  H  HCH3  0   0.234  16.0720  -5.8199  15.3594
 OQA  H432  H  HCH2  0   0.242  17.5091  -1.7882  15.9011
 OQA  H431  H  HCH2  0   0.219  16.2597  -2.1270  14.7263
 OQA  H443  H  HCH3  0   0.232  15.4253  -0.9353  16.7798
 OQA  H441  H  HCH3  0   0.228  14.6129  -2.4814  16.5854
 OQA  H442  H  HCH3  0   0.219  15.9065  -2.3070  17.7705
 OQA  H011  H  HNH1  0   0.396  20.9125   2.1310  16.4203
 OQA  H071  H  HNH1  0   0.396  19.5430  -2.5689  13.3439
 OQA  H291  H  HNH1  0   0.400  18.6985  -5.9724  15.7029
 OQA  H101  H  HOH1  0   0.453  20.5585   0.5572  12.2190
 OQA  C08   C  C     0   0.572  19.4016  -3.2882  15.2314
 OQA  C03   C  CH2   0  -0.468  19.6563   0.4005  14.6047
 OQA  C19   C  C     0   0.764  21.7002   0.6160  17.5105
 OQA  C30   C  C     0   0.755  18.9579  -6.1773  13.6947
 OQA  O12   O  O     0  -0.490  19.8222  -3.3497  16.3782
 OQA  H351  H  HCH2  0   0.252  24.9548   2.3611  17.6175
 OQA  C34   C  CH3   0  -0.419  19.7056  -8.2597  12.9001

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
 OQA  O33  C30   double    1.214  0.020  1.214
 OQA  C34  O32   single    1.422  0.020  1.422
 OQA  C30  O32   single    1.336  0.020  1.336
 OQA  C30  N29   single    1.348  0.020  1.348
 OQA  C14  C15   aromatic  1.390  0.020  1.390
 OQA  C14  C13   aromatic  1.391  0.020  1.391
 OQA  O10  C05   single    1.413  0.020  1.413
 OQA  C15  C16   aromatic  1.388  0.020  1.388
 OQA  C42  C31   single    1.525  0.020  1.525
 OQA  N29  C09   single    1.444  0.020  1.444
 OQA  C09  C31   single    1.536  0.020  1.536
 OQA  C09  C08   single    1.531  0.020  1.531
 OQA  N07  C06   single    1.447  0.020  1.447
 OQA  N07  C08   single    1.341  0.020  1.341
 OQA  C11  C13   single    1.502  0.020  1.502
 OQA  C11  C06   single    1.536  0.020  1.536
 OQA  C13  C18   aromatic  1.394  0.020  1.394
 OQA  C05  C06   single    1.529  0.020  1.529
 OQA  C05  C03   single    1.527  0.020  1.527
 OQA  C16  C17   aromatic  1.390  0.020  1.390
 OQA  C31  C43   single    1.531  0.020  1.531
 OQA  C08  O12   double    1.223  0.020  1.223
 OQA  C43  C44   single    1.523  0.020  1.523
 OQA  C03  C02   single    1.527  0.020  1.527
 OQA  C18  C17   aromatic  1.387  0.020  1.387
 OQA  C02  N01   single    1.449  0.020  1.449
 OQA  C02  C04   single    1.533  0.020  1.533
 OQA  N01  C19   single    1.344  0.020  1.344
 OQA  C04  C23   single    1.503  0.020  1.503
 OQA  C19  O21   single    1.342  0.020  1.342
 OQA  C19  O20   double    1.215  0.020  1.215
 OQA  O21  C22   single    1.425  0.020  1.425
 OQA  C23  C24   aromatic  1.392  0.020  1.392
 OQA  C23  C28   aromatic  1.395  0.020  1.395
 OQA  O36  C35   single    1.410  0.020  1.410
 OQA  O36  C37   single    1.409  0.020  1.409
 OQA  C24  C25   aromatic  1.390  0.020  1.390
 OQA  C35  C22   single    1.517  0.020  1.517
 OQA  O39  C40   single    1.424  0.020  1.424
 OQA  O39  C37   single    1.385  0.020  1.385
 OQA  C22  C38   single    1.537  0.020  1.537
 OQA  C40  C41   single    1.521  0.020  1.521
 OQA  C28  C27   aromatic  1.387  0.020  1.387
 OQA  C37  C38   single    1.550  0.020  1.550
 OQA  C25  C26   aromatic  1.387  0.020  1.387
 OQA  C38  C41   single    1.529  0.020  1.529
 OQA  C27  C26   aromatic  1.390  0.020  1.390
 OQA  C15  H151  single    0.930  0.020  1.080
 OQA  C17  H171  single    0.930  0.020  1.080
 OQA  C22  H221  single    0.970  0.020  1.090
 OQA  C24  H241  single    0.930  0.020  1.080
 OQA  C26  H261  single    0.930  0.020  1.080
 OQA  C28  H281  single    0.930  0.020  1.080
 OQA  C02  H021  single    0.970  0.020  1.090
 OQA  C03  H031  single    0.970  0.020  1.090
 OQA  C03  H032  single    0.970  0.020  1.090
 OQA  C04  H042  single    0.970  0.020  1.090
 OQA  C04  H041  single    0.970  0.020  1.090
 OQA  C05  H051  single    0.970  0.020  1.090
 OQA  C06  H061  single    0.970  0.020  1.090
 OQA  C09  H091  single    0.970  0.020  1.090
 OQA  C11  H112  single    0.970  0.020  1.090
 OQA  C11  H111  single    0.970  0.020  1.090
 OQA  C14  H141  single    0.930  0.020  1.080
 OQA  C16  H161  single    0.930  0.020  1.080
 OQA  C18  H181  single    0.930  0.020  1.080
 OQA  C25  H251  single    0.930  0.020  1.080
 OQA  C27  H271  single    0.930  0.020  1.080
 OQA  C31  H311  single    0.970  0.020  1.090
 OQA  C34  H342  single    0.970  0.020  1.090
 OQA  C34  H341  single    0.970  0.020  1.090
 OQA  C34  H343  single    0.970  0.020  1.090
 OQA  C35  H351  single    0.970  0.020  1.090
 OQA  C35  H352  single    0.970  0.020  1.090
 OQA  C37  H371  single    0.970  0.020  1.090
 OQA  C38  H381  single    0.970  0.020  1.090
 OQA  C40  H402  single    0.970  0.020  1.090
 OQA  C40  H401  single    0.970  0.020  1.090
 OQA  C41  H411  single    0.970  0.020  1.090
 OQA  C41  H412  single    0.970  0.020  1.090
 OQA  C42  H422  single    0.970  0.020  1.090
 OQA  C42  H423  single    0.970  0.020  1.090
 OQA  C42  H421  single    0.970  0.020  1.090
 OQA  C43  H432  single    0.970  0.020  1.090
 OQA  C43  H431  single    0.970  0.020  1.090
 OQA  C44  H443  single    0.970  0.020  1.090
 OQA  C44  H441  single    0.970  0.020  1.090
 OQA  C44  H442  single    0.970  0.020  1.090
 OQA  N01  H011  single    0.860  0.020  1.020
 OQA  N07  H071  single    0.860  0.020  1.020
 OQA  N29  H291  single    0.860  0.020  1.020
 OQA  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
 OQA  C18   C13  C14   118.50  3.000
 OQA  C18   C13  C11   120.24  3.000
 OQA  C14   C13  C11   121.22  3.000
 OQA  H151  C15  C16   119.96  3.000
 OQA  H151  C15  C14   119.85  3.000
 OQA  C16   C15  C14   120.19  3.000
 OQA  H171  C17  C18   119.88  3.000
 OQA  H171  C17  C16   120.08  3.000
 OQA  C18   C17  C16   120.04  3.000
 OQA  H221  C22  O21   110.19  3.000
 OQA  H221  C22  C38   112.32  3.000
 OQA  O21   C22  C38   113.02  3.000
 OQA  H221  C22  C35   111.79  3.000
 OQA  C38   C22  C35   101.57  3.000
 OQA  O21   C22  C35   107.59  3.000
 OQA  H241  C24  C25   119.61  3.000
 OQA  H241  C24  C23   119.43  3.000
 OQA  C25   C24  C23   120.96  3.000
 OQA  H261  C26  C27   120.22  3.000
 OQA  H261  C26  C25   120.28  3.000
 OQA  C27   C26  C25   119.50  3.000
 OQA  H281  C28  C27   119.40  3.000
 OQA  H281  C28  C23   119.72  3.000
 OQA  C27   C28  C23   120.87  3.000
 OQA  H021  C02  N01   107.00  3.000
 OQA  H021  C02  C04   108.11  3.000
 OQA  N01   C02  C04   110.40  3.000
 OQA  H021  C02  C03   109.11  3.000
 OQA  C04   C02  C03   110.46  3.000
 OQA  N01   C02  C03   111.63  3.000
 OQA  H041  C04  H042  106.34  3.000
 OQA  H041  C04  C23   109.70  3.000
 OQA  H042  C04  C23   109.95  3.000
 OQA  H041  C04  C02   108.12  3.000
 OQA  H042  C04  C02   109.26  3.000
 OQA  C23   C04  C02   113.23  3.000
 OQA  H051  C05  O10   110.52  3.000
 OQA  H051  C05  C06   106.21  3.000
 OQA  O10   C05  C06   107.21  3.000
 OQA  H051  C05  C03   108.69  3.000
 OQA  C06   C05  C03   113.70  3.000
 OQA  O10   C05  C03   110.42  3.000
 OQA  H061  C06  N07   107.09  3.000
 OQA  H061  C06  C11   107.54  3.000
 OQA  N07   C06  C11   111.10  3.000
 OQA  H061  C06  C05   107.58  3.000
 OQA  C11   C06  C05   111.96  3.000
 OQA  N07   C06  C05   111.31  3.000
 OQA  H091  C09  N29   107.60  3.000
 OQA  H091  C09  C31   108.27  3.000
 OQA  N29   C09  C31   111.44  3.000
 OQA  H091  C09  C08   110.55  3.000
 OQA  C31   C09  C08   110.94  3.000
 OQA  N29   C09  C08   107.99  3.000
 OQA  H111  C11  H112  107.11  3.000
 OQA  H111  C11  C06   110.11  3.000
 OQA  H112  C11  C06   108.11  3.000
 OQA  H111  C11  C13   110.22  3.000
 OQA  H112  C11  C13   109.81  3.000
 OQA  C06   C11  C13   111.36  3.000
 OQA  H141  C14  C15   119.73  3.000
 OQA  H141  C14  C13   119.48  3.000
 OQA  C15   C14  C13   120.79  3.000
 OQA  H161  C16  C17   120.24  3.000
 OQA  H161  C16  C15   120.23  3.000
 OQA  C17   C16  C15   119.53  3.000
 OQA  H181  C18  C17   119.65  3.000
 OQA  H181  C18  C13   119.39  3.000
 OQA  C17   C18  C13   120.96  3.000
 OQA  C04   C23  C28   120.53  3.000
 OQA  C28   C23  C24   118.39  3.000
 OQA  C04   C23  C24   121.07  3.000
 OQA  H251  C25  C26   120.12  3.000
 OQA  H251  C25  C24   119.77  3.000
 OQA  C26   C25  C24   120.11  3.000
 OQA  H271  C27  C28   119.77  3.000
 OQA  H271  C27  C26   120.06  3.000
 OQA  C28   C27  C26   120.17  3.000
 OQA  H311  C31  C43   107.95  3.000
 OQA  H311  C31  C42   108.72  3.000
 OQA  C43   C31  C42   111.47  3.000
 OQA  H311  C31  C09   107.75  3.000
 OQA  C43   C31  C09   110.08  3.000
 OQA  C42   C31  C09   110.75  3.000
 OQA  H352  C35  H351  108.03  3.000
 OQA  H352  C35  O36   111.52  3.000
 OQA  H351  C35  O36   109.48  3.000
 OQA  H352  C35  C22   109.01  3.000
 OQA  H351  C35  C22   113.56  3.000
 OQA  O36   C35  C22   105.29  3.000
 OQA  H371  C37  O39   108.01  3.000
 OQA  H371  C37  O36   109.77  3.000
 OQA  O39   C37  O36   110.63  3.000
 OQA  H371  C37  C38   113.79  3.000
 OQA  O39   C37  C38   108.14  3.000
 OQA  O36   C37  C38   106.50  3.000
 OQA  H381  C38  C41   111.57  3.000
 OQA  H381  C38  C37   111.14  3.000
 OQA  C41   C38  C37   102.76  3.000
 OQA  H381  C38  C22   108.39  3.000
 OQA  C41   C38  C22   118.49  3.000
 OQA  C37   C38  C22   104.03  3.000
 OQA  H401  C40  H402  107.93  3.000
 OQA  H401  C40  O39   111.28  3.000
 OQA  H402  C40  O39   108.19  3.000
 OQA  H401  C40  C41   111.66  3.000
 OQA  H402  C40  C41   113.41  3.000
 OQA  O39   C40  C41   104.32  3.000
 OQA  H412  C41  H411  106.68  3.000
 OQA  H412  C41  C40   113.05  3.000
 OQA  H411  C41  C40   109.83  3.000
 OQA  H412  C41  C38   115.25  3.000
 OQA  H411  C41  C38   109.14  3.000
 OQA  C40   C41  C38   102.82  3.000
 OQA  H421  C42  H423  107.87  3.000
 OQA  H421  C42  H422  107.12  3.000
 OQA  H423  C42  H422  107.60  3.000
 OQA  H421  C42  C31   112.05  3.000
 OQA  H423  C42  C31   110.97  3.000
 OQA  H422  C42  C31   111.03  3.000
 OQA  H431  C43  H432  106.07  3.000
 OQA  H431  C43  C44   109.89  3.000
 OQA  H432  C43  C44   107.77  3.000
 OQA  H431  C43  C31   109.06  3.000
 OQA  H432  C43  C31   109.73  3.000
 OQA  C44   C43  C31   114.01  3.000
 OQA  H442  C44  H441  107.84  3.000
 OQA  H442  C44  H443  107.42  3.000
 OQA  H441  C44  H443  107.39  3.000
 OQA  H442  C44  C43   110.97  3.000
 OQA  H441  C44  C43   112.44  3.000
 OQA  H443  C44  C43   110.57  3.000
 OQA  H011  N01  C19   118.10  3.000
 OQA  H011  N01  C02   117.45  3.000
 OQA  C19   N01  C02   123.85  3.000
 OQA  H071  N07  C08   118.31  3.000
 OQA  H071  N07  C06   117.32  3.000
 OQA  C08   N07  C06   124.28  3.000
 OQA  H291  N29  C30   118.75  3.000
 OQA  H291  N29  C09   117.91  3.000
 OQA  C30   N29  C09   122.95  3.000
 OQA  H101  O10  C05   108.77  3.000
 OQA  C19   O21  C22   118.11  3.000
 OQA  C34   O32  C30   116.92  3.000
 OQA  C37   O36  C35   107.80  3.000
 OQA  C40   O39  C37   109.05  3.000
 OQA  O12   C08  N07   124.23  3.000
 OQA  O12   C08  C09   120.36  3.000
 OQA  N07   C08  C09   115.40  3.000
 OQA  H032  C03  H031  106.32  3.000
 OQA  H032  C03  C05   109.17  3.000
 OQA  H031  C03  C05   108.36  3.000
 OQA  H032  C03  C02   108.22  3.000
 OQA  H031  C03  C02   108.66  3.000
 OQA  C05   C03  C02   115.71  3.000
 OQA  O21   C19  O20   123.69  3.000
 OQA  O20   C19  N01   125.82  3.000
 OQA  O21   C19  N01   110.49  3.000
 OQA  O33   C30  O32   123.97  3.000
 OQA  O32   C30  N29   110.62  3.000
 OQA  O33   C30  N29   125.41  3.000
 OQA  H343  C34  H341  109.09  3.000
 OQA  H343  C34  H342  109.03  3.000
 OQA  H341  C34  H342  109.07  3.000
 OQA  H343  C34  O32   111.87  3.000
 OQA  H341  C34  O32   111.81  3.000
 OQA  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
 OQA  CONST_01  C16   C15  C14  C13     0.00   0.0  0
 OQA  CONST_02  C16   C17  C18  C13     0.00   0.0  0
 OQA  CONST_03  C18   C13  C14  C15     0.00   0.0  0
 OQA  CONST_04  C18   C17  C16  C15     0.00   0.0  0
 OQA  CONST_05  C14   C15  C16  C17     0.00   0.0  0
 OQA  CONST_06  C14   C13  C18  C17     0.00   0.0  0
 OQA  CONST_07  C27   C28  C23  C24     0.00   0.0  0
 OQA  CONST_08  C27   C26  C25  C24     0.00   0.0  0
 OQA  CONST_09  C23   C24  C25  C26     0.00   0.0  0
 OQA  CONST_10  C23   C28  C27  C26     0.00   0.0  0
 OQA  CONST_11  C25   C24  C23  C28     0.00   0.0  0
 OQA  CONST_12  C25   C26  C27  C28     0.00   0.0  0
 OQA  CONST_13  C11   C13  C14  C15   180.00   0.0  0
 OQA  CONST_14  C11   C13  C18  C17   180.00   0.0  0
 OQA  CONST_15  C25   C24  C23  C04   180.00   0.0  0
 OQA  CONST_16  C27   C28  C23  C04   180.00   0.0  0
 OQA  CONST_17  H151  C15  C14  C13   180.00   0.0  0
 OQA  CONST_18  H171  C17  C18  C13   180.00   0.0  0
 OQA  CONST_19  H281  C28  C23  C24   180.00   0.0  0
 OQA  CONST_20  H261  C26  C25  C24   180.00   0.0  0
 OQA  CONST_21  H241  C24  C25  C26   180.00   0.0  0
 OQA  CONST_22  H161  C16  C15  C14   180.00   0.0  0
 OQA  CONST_23  H181  C18  C13  C14   180.00   0.0  0
 OQA  CONST_24  H141  C14  C15  C16   180.00   0.0  0
 OQA  CONST_25  H251  C25  C24  C23   180.00   0.0  0
 OQA  CONST_26  H271  C27  C28  C23   180.00   0.0  0
 OQA  CONST_27  C09   C08  N07  C06   180.00   0.0  0
 OQA  CONST_28  O12   C08  N07  C06     0.00   0.0  0
 OQA  CONST_29  H071  N07  C08  C09     0.00   0.0  0
 OQA  Var_01    C41   C40  O39  C37    34.65  30.0  1
 OQA  Var_02    O39   C40  C41  C38   -35.12  30.0  1
 OQA  Var_03    H351  C35  O36  C37   161.65  30.0  1
 OQA  Var_04    C02   C04  C23  C24   115.64  30.0  2
 OQA  Var_05    C14   C13  C11  C06    99.85  30.0  2
 OQA  Var_06    N01   C19  O21  C22  -179.94  30.0  1
 OQA  Var_07    O21   C19  N01  C02  -173.38  30.0  2
 OQA  Var_08    O33   C30  N29  C09    -2.68  30.0  2
 OQA  Var_09    H342  C34  O32  C30   179.16  30.0  3
 OQA  Var_10    H443  C44  C43  C31   174.42  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
 OQA  chir_01  C22  O21  C35  C38  negativ
 OQA  chir_02  C02  N01  C03  C04  positiv
 OQA  chir_03  C05  O10  C06  C03  positiv
 OQA  chir_04  C06  N07  C11  C05  negativ
 OQA  chir_05  C09  N29  C31  C08  negativ
 OQA  chir_06  C31  C43  C09  C42  positiv
 OQA  chir_07  C37  O36  O39  C38  negativ
 OQA  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
 OQA  plan-1  C13   0.020
 OQA  plan-1  C15   0.020
 OQA  plan-1  C17   0.020
 OQA  plan-1  C11   0.020
 OQA  plan-1  C14   0.020
 OQA  plan-1  C16   0.020
 OQA  plan-1  C18   0.020
 OQA  plan-1  H151  0.020
 OQA  plan-1  H171  0.020
 OQA  plan-1  H141  0.020
 OQA  plan-1  H161  0.020
 OQA  plan-1  H181  0.020
 OQA  plan-2  C24   0.020
 OQA  plan-2  C26   0.020
 OQA  plan-2  C28   0.020
 OQA  plan-2  C04   0.020
 OQA  plan-2  C23   0.020
 OQA  plan-2  C25   0.020
 OQA  plan-2  C27   0.020
 OQA  plan-2  H241  0.020
 OQA  plan-2  H261  0.020
 OQA  plan-2  H281  0.020
 OQA  plan-2  H251  0.020
 OQA  plan-2  H271  0.020
 OQA  plan-3  C06   0.020
 OQA  plan-3  C09   0.020
 OQA  plan-3  N07   0.020
 OQA  plan-3  H071  0.020
 OQA  plan-3  C08   0.020
 OQA  plan-3  O12   0.020
 OQA  plan-4  N29   0.020
 OQA  plan-4  O32   0.020
 OQA  plan-4  O33   0.020
 OQA  plan-4  C30   0.020
 OQA  plan-5  N01   0.020
 OQA  plan-5  O20   0.020
 OQA  plan-5  O21   0.020
 OQA  plan-5  C19   0.020

