# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 10:47:24 2021
#   Inital geometry file: a 202 line input string
#   Ligand name: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3S,5S)-3-hydroxy-5-({1-[(methoxycarbonyl)amino]cyclopentane-1-carbonyl}amino)-1,6-diphenylhexan-2-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)NC1(CCCC1)C(=O)N[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34)Cc5ccccc5
#
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
 OQP  OQP  '(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3S,5S)-3-hydroxy-5-({1-[(methoxycarbonyl)amino]cyclopentane-1-carbonyl}amino)-1,6-diphenylhexan-2-yl]carbamate'  ligand  87  44  .  2022-07-22  2022-07-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_OQP
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
 OQP  C15   C  CH1   0   0.011  75.3409  59.8914  18.7574
 OQP  C17   C  CR16  0  -0.243  73.8831  52.2861  16.9707
 OQP  C20   C  CR16  0  -0.328  73.4342  52.6759  14.2685
 OQP  C21   C  CR6   0   0.159  73.7858  53.7647  15.0600
 OQP  C26   C  CT    0  -0.058  69.3238  54.3609  15.1585
 OQP  C28   C  C     0   0.621  70.5991  55.0556  15.6626
 OQP  C01   C  CR16  0  -0.243  69.8005  58.9525  20.0891
 OQP  C02   C  CR16  0  -0.269  69.7599  60.2658  20.5431
 OQP  C03   C  CH2   0  -0.451  68.4944  55.2539  14.2212
 OQP  C04   C  CH2   0  -0.439  67.1115  54.5964  14.1990
 OQP  C05   C  CH2   0  -0.446  66.9893  53.8521  15.5473
 OQP  C06   C  CH2   0  -0.453  68.3113  54.1129  16.2795
 OQP  C07   C  CH3   0  -0.422  70.7732  51.0775  11.8957
 OQP  C08   C  CH2   0  -0.470  73.3713  60.8311  20.2207
 OQP  C09   C  CH2   0  -0.180  73.2364  62.2393  19.6606
 OQP  C11   C  CH1   0  -0.420  74.8638  60.5449  20.0630
 OQP  C12   C  CH1   0   0.330  75.4876  61.9606  20.0207
 OQP  C14   C  CH2   0  -0.201  76.5661  60.7247  18.4333
 OQP  C16   C  CR16  0  -0.291  74.0112  53.5523  16.4185
 OQP  C18   C  CR16  0  -0.272  73.5235  51.2079  16.1707
 OQP  C19   C  CR16  0  -0.233  73.3005  51.4067  14.8159
 OQP  C29   C  CR16  0  -0.327  70.0493  61.0340  18.2817
 OQP  C30   C  CR16  0  -0.237  69.8842  61.3065  19.6345
 OQP  C31   C  CR16  0  -0.297  69.9562  58.6857  18.7367
 OQP  C32   C  CR6   0   0.159  70.0788  59.7243  17.8141
 OQP  C34   C  CH2   0  -0.531  70.2398  59.4279  16.3497
 OQP  C37   C  C     0   0.762  73.5266  59.0882  17.4430
 OQP  C39   C  CH1   0  -0.134  71.5477  58.6911  16.0374
 OQP  C40   C  CH1   0   0.062  71.6569  58.3472  14.5457
 OQP  C41   C  CH2   0  -0.513  73.8828  55.1434  14.4716
 OQP  C42   C  CH2   0  -0.453  72.8150  57.4106  14.2324
 OQP  C43   C  CH1   0  -0.116  72.7374  56.0539  14.9343
 OQP  N25   N  NH1   0  -0.669  69.6219  53.0585  14.5708
 OQP  N38   N  NH1   0  -0.649  72.6846  59.4682  16.4680
 OQP  N44   N  NH1   0  -0.644  71.4576  55.4190  14.6971
 OQP  O10   O  O2    0  -0.498  74.4549  62.8860  20.0186
 OQP  O13   O  O2    0  -0.502  76.2294  62.0394  18.8246
 OQP  O22   O  O     0  -0.523  70.5045  53.6473  12.5446
 OQP  O23   O  O2    0  -0.475  70.2167  51.4995  13.1356
 OQP  O27   O  O     0  -0.483  70.7757  55.2844  16.8500
 OQP  O33   O  O     0  -0.509  73.5154  58.0202  18.0192
 OQP  O35   O  OH1   0  -0.677  71.8437  59.5175  13.7708
 OQP  O36   O  O2    0  -0.495  74.4123  60.0662  17.6925
 OQP  H151  H  HCH1  0   0.267  75.5826  58.8368  18.8831
 OQP  H201  H  HCR6  0   0.243  73.2670  52.8236  13.2079
 OQP  H011  H  HCR6  0   0.252  69.7079  58.1338  20.7914
 OQP  H021  H  HCR6  0   0.251  69.6354  60.4737  21.5979
 OQP  H032  H  HCH2  0   0.259  68.9231  55.3982  13.2324
 OQP  H031  H  HCH2  0   0.240  68.4304  56.2417  14.6871
 OQP  H041  H  HCH2  0   0.238  66.3277  55.3418  14.0641
 OQP  H042  H  HCH2  0   0.234  67.0295  53.9000  13.3637
 OQP  H051  H  HCH2  0   0.238  66.1416  54.2009  16.1370
 OQP  H052  H  HCH2  0   0.234  66.8385  52.7843  15.3851
 OQP  H062  H  HCH2  0   0.249  68.6039  53.2999  16.9471
 OQP  H061  H  HCH2  0   0.253  68.2410  55.0132  16.8895
 OQP  H071  H  HCH3  0   0.251  70.7184  49.9928  11.9013
 OQP  H072  H  HCH3  0   0.241  70.2079  51.4600  11.0461
 OQP  H073  H  HCH3  0   0.234  71.8162  51.3793  11.7962
 OQP  H082  H  HCH2  0   0.254  73.1111  60.8279  21.2807
 OQP  H081  H  HCH2  0   0.265  72.7084  60.1171  19.7347
 OQP  H091  H  HCH2  0   0.231  72.4148  62.8026  20.1023
 OQP  H092  H  HCH2  0   0.213  73.0952  62.2313  18.5753
 OQP  H111  H  HCH1  0   0.288  75.2573  59.9684  20.9004
 OQP  H121  H  HCH1  0   0.220  76.1403  62.1829  20.8730
 OQP  H141  H  HCH2  0   0.253  76.8313  60.7180  17.3754
 OQP  H142  H  HCH2  0   0.225  77.4228  60.3428  19.0024
 OQP  H161  H  HCR6  0   0.238  74.2932  54.3860  17.0523
 OQP  H181  H  HCR6  0   0.250  73.4233  50.2195  16.6008
 OQP  H191  H  HCR6  0   0.247  73.0291  50.5718  14.1821
 OQP  H291  H  HCR6  0   0.245  70.1460  61.8521  17.5776
 OQP  H301  H  HCR6  0   0.252  69.8538  62.3333  19.9764
 OQP  H311  H  HCR6  0   0.243  69.9816  57.6572  18.3923
 OQP  H342  H  HCH2  0   0.246  70.1878  60.3598  15.7798
 OQP  H341  H  HCH2  0   0.254  69.4093  58.8053  16.0016
 OQP  H391  H  HCH1  0   0.286  71.5500  57.7648  16.6102
 OQP  H401  H  HCH1  0   0.216  70.7210  57.8506  14.2563
 OQP  H411  H  HCH2  0   0.255  74.8276  55.6134  14.7567
 OQP  H412  H  HCH2  0   0.244  73.8803  55.0831  13.3796
 OQP  H422  H  HCH2  0   0.241  72.8410  57.2501  13.1496
 OQP  H421  H  HCH2  0   0.240  73.7627  57.8863  14.5004
 OQP  H431  H  HCH1  0   0.271  72.8307  56.1927  16.0115
 OQP  H251  H  HNH1  0   0.402  69.4703  52.2572  15.1649
 OQP  H381  H  HNH1  0   0.391  72.7998  60.3882  16.0721
 OQP  H441  H  HNH1  0   0.403  71.2424  55.1407  13.7475
 OQP  H351  H  HOH1  0   0.454  70.9981  59.9652  13.6750
 OQP  H171  H  HCR6  0   0.250  74.0642  52.1391  18.0279
 OQP  C24   C  C     0   0.785  70.1446  52.8127  13.3564

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
 OQP  C07  O23   single    1.423  0.020  1.423
 OQP  O22  C24   double    1.219  0.020  1.219
 OQP  O23  C24   single    1.334  0.020  1.334
 OQP  C24  N25   single    1.345  0.020  1.345
 OQP  C20  C19   aromatic  1.389  0.020  1.389
 OQP  C20  C21   aromatic  1.391  0.020  1.391
 OQP  C19  C18   aromatic  1.387  0.020  1.387
 OQP  C03  C04   single    1.531  0.020  1.531
 OQP  C03  C26   single    1.537  0.020  1.537
 OQP  O35  C40   single    1.416  0.020  1.416
 OQP  C04  C05   single    1.545  0.020  1.545
 OQP  C41  C21   single    1.502  0.020  1.502
 OQP  C41  C43   single    1.535  0.020  1.535
 OQP  N44  C43   single    1.448  0.020  1.448
 OQP  N44  C28   single    1.342  0.020  1.342
 OQP  N25  C26   single    1.460  0.020  1.460
 OQP  C42  C40   single    1.522  0.020  1.522
 OQP  C42  C43   single    1.529  0.020  1.529
 OQP  C21  C16   aromatic  1.393  0.020  1.393
 OQP  C40  C39   single    1.535  0.020  1.535
 OQP  C26  C28   single    1.537  0.020  1.537
 OQP  C26  C06   single    1.531  0.020  1.531
 OQP  C18  C17   aromatic  1.390  0.020  1.390
 OQP  C05  C06   single    1.534  0.020  1.534
 OQP  C28  O27   double    1.222  0.020  1.222
 OQP  C16  C17   aromatic  1.387  0.020  1.387
 OQP  C39  C34   single    1.533  0.020  1.533
 OQP  C39  N38   single    1.443  0.020  1.443
 OQP  C34  C32   single    1.503  0.020  1.503
 OQP  N38  C37   single    1.343  0.020  1.343
 OQP  C37  O36   single    1.343  0.020  1.343
 OQP  C37  O33   double    1.214  0.020  1.214
 OQP  C32  C29   aromatic  1.391  0.020  1.391
 OQP  C32  C31   aromatic  1.395  0.020  1.395
 OQP  O36  C15   single    1.424  0.020  1.424
 OQP  C29  C30   aromatic  1.390  0.020  1.390
 OQP  C14  O13   single    1.412  0.020  1.412
 OQP  C14  C15   single    1.517  0.020  1.517
 OQP  O13  C12   single    1.410  0.020  1.410
 OQP  C15  C11   single    1.536  0.020  1.536
 OQP  C31  C01   aromatic  1.387  0.020  1.387
 OQP  C09  O10   single    1.425  0.020  1.425
 OQP  C09  C08   single    1.521  0.020  1.521
 OQP  O10  C12   single    1.387  0.020  1.387
 OQP  C30  C02   aromatic  1.387  0.020  1.387
 OQP  C12  C11   single    1.548  0.020  1.548
 OQP  C11  C08   single    1.528  0.020  1.528
 OQP  C01  C02   aromatic  1.390  0.020  1.390
 OQP  C15  H151  single    0.970  0.020  1.090
 OQP  C17  H171  single    0.930  0.020  1.080
 OQP  C20  H201  single    0.930  0.020  1.080
 OQP  C01  H011  single    0.930  0.020  1.080
 OQP  C02  H021  single    0.930  0.020  1.080
 OQP  C03  H032  single    0.970  0.020  1.090
 OQP  C03  H031  single    0.970  0.020  1.090
 OQP  C04  H041  single    0.970  0.020  1.090
 OQP  C04  H042  single    0.970  0.020  1.090
 OQP  C05  H051  single    0.970  0.020  1.090
 OQP  C05  H052  single    0.970  0.020  1.090
 OQP  C06  H062  single    0.970  0.020  1.090
 OQP  C06  H061  single    0.970  0.020  1.090
 OQP  C07  H071  single    0.970  0.020  1.090
 OQP  C07  H072  single    0.970  0.020  1.090
 OQP  C07  H073  single    0.970  0.020  1.090
 OQP  C08  H082  single    0.970  0.020  1.090
 OQP  C08  H081  single    0.970  0.020  1.090
 OQP  C09  H091  single    0.970  0.020  1.090
 OQP  C09  H092  single    0.970  0.020  1.090
 OQP  C11  H111  single    0.970  0.020  1.090
 OQP  C12  H121  single    0.970  0.020  1.090
 OQP  C14  H141  single    0.970  0.020  1.090
 OQP  C14  H142  single    0.970  0.020  1.090
 OQP  C16  H161  single    0.930  0.020  1.080
 OQP  C18  H181  single    0.930  0.020  1.080
 OQP  C19  H191  single    0.930  0.020  1.080
 OQP  C29  H291  single    0.930  0.020  1.080
 OQP  C30  H301  single    0.930  0.020  1.080
 OQP  C31  H311  single    0.930  0.020  1.080
 OQP  C34  H342  single    0.970  0.020  1.090
 OQP  C34  H341  single    0.970  0.020  1.090
 OQP  C39  H391  single    0.970  0.020  1.090
 OQP  C40  H401  single    0.970  0.020  1.090
 OQP  C41  H411  single    0.970  0.020  1.090
 OQP  C41  H412  single    0.970  0.020  1.090
 OQP  C42  H422  single    0.970  0.020  1.090
 OQP  C42  H421  single    0.970  0.020  1.090
 OQP  C43  H431  single    0.970  0.020  1.090
 OQP  N25  H251  single    0.860  0.020  1.020
 OQP  N38  H381  single    0.860  0.020  1.020
 OQP  N44  H441  single    0.860  0.020  1.020
 OQP  O35  H351  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
 OQP  H151  C15  O36   110.48  3.000
 OQP  H151  C15  C14   112.17  3.000
 OQP  O36   C15  C14   107.43  3.000
 OQP  H151  C15  C11   112.51  3.000
 OQP  C14   C15  C11   101.47  3.000
 OQP  O36   C15  C11   112.39  3.000
 OQP  H171  C17  C18   120.00  3.000
 OQP  H171  C17  C16   119.82  3.000
 OQP  C18   C17  C16   120.19  3.000
 OQP  H201  C20  C19   119.69  3.000
 OQP  H201  C20  C21   119.28  3.000
 OQP  C19   C20  C21   121.02  3.000
 OQP  C41   C21  C16   120.76  3.000
 OQP  C16   C21  C20   118.44  3.000
 OQP  C41   C21  C20   120.78  3.000
 OQP  N25   C26  C06   106.58  3.000
 OQP  C06   C26  C03   100.59  3.000
 OQP  N25   C26  C03   112.52  3.000
 OQP  C06   C26  C28   112.44  3.000
 OQP  N25   C26  C28   111.46  3.000
 OQP  C03   C26  C28   112.64  3.000
 OQP  O27   C28  N44   123.77  3.000
 OQP  O27   C28  C26   121.54  3.000
 OQP  N44   C28  C26   114.65  3.000
 OQP  H011  C01  C31   119.77  3.000
 OQP  H011  C01  C02   120.01  3.000
 OQP  C31   C01  C02   120.22  3.000
 OQP  H021  C02  C30   120.30  3.000
 OQP  H021  C02  C01   120.21  3.000
 OQP  C30   C02  C01   119.49  3.000
 OQP  H031  C03  H032  106.89  3.000
 OQP  H031  C03  C04   109.94  3.000
 OQP  H032  C03  C04   113.57  3.000
 OQP  H031  C03  C26   107.24  3.000
 OQP  H032  C03  C26   114.76  3.000
 OQP  C04   C03  C26   104.28  3.000
 OQP  H042  C04  H041  106.73  3.000
 OQP  H042  C04  C05   110.78  3.000
 OQP  H041  C04  C05   112.38  3.000
 OQP  H042  C04  C03   110.68  3.000
 OQP  H041  C04  C03   110.95  3.000
 OQP  C05   C04  C03   105.40  3.000
 OQP  H052  C05  H051  106.64  3.000
 OQP  H052  C05  C06   110.90  3.000
 OQP  H051  C05  C06   110.96  3.000
 OQP  H052  C05  C04   110.66  3.000
 OQP  H051  C05  C04   112.30  3.000
 OQP  C06   C05  C04   105.46  3.000
 OQP  H061  C06  H062  106.87  3.000
 OQP  H061  C06  C05   110.62  3.000
 OQP  H062  C06  C05   113.34  3.000
 OQP  H061  C06  C26   108.59  3.000
 OQP  H062  C06  C26   113.03  3.000
 OQP  C05   C06  C26   104.36  3.000
 OQP  H073  C07  H072  109.14  3.000
 OQP  H073  C07  H071  108.97  3.000
 OQP  H072  C07  H071  109.17  3.000
 OQP  H073  C07  O23   111.81  3.000
 OQP  H072  C07  O23   111.86  3.000
 OQP  H071  C07  O23   105.78  3.000
 OQP  H081  C08  H082  106.64  3.000
 OQP  H081  C08  C11   115.20  3.000
 OQP  H082  C08  C11   109.42  3.000
 OQP  H081  C08  C09   112.88  3.000
 OQP  H082  C08  C09   109.82  3.000
 OQP  C11   C08  C09   102.83  3.000
 OQP  H092  C09  H091  107.96  3.000
 OQP  H092  C09  O10   111.27  3.000
 OQP  H091  C09  O10   107.95  3.000
 OQP  H092  C09  C08   111.70  3.000
 OQP  H091  C09  C08   113.33  3.000
 OQP  O10   C09  C08   104.58  3.000
 OQP  H111  C11  C12   111.06  3.000
 OQP  H111  C11  C08   111.86  3.000
 OQP  C12   C11  C08   103.01  3.000
 OQP  H111  C11  C15   108.41  3.000
 OQP  C08   C11  C15   118.09  3.000
 OQP  C12   C11  C15   103.93  3.000
 OQP  H121  C12  O13   109.57  3.000
 OQP  H121  C12  O10   108.02  3.000
 OQP  O13   C12  O10   110.69  3.000
 OQP  H121  C12  C11   113.84  3.000
 OQP  O10   C12  C11   108.08  3.000
 OQP  O13   C12  C11   106.64  3.000
 OQP  H142  C14  H141  108.13  3.000
 OQP  H142  C14  O13   111.49  3.000
 OQP  H141  C14  O13   109.42  3.000
 OQP  H142  C14  C15   109.19  3.000
 OQP  H141  C14  C15   113.60  3.000
 OQP  O13   C14  C15   105.05  3.000
 OQP  H161  C16  C21   119.65  3.000
 OQP  H161  C16  C17   119.53  3.000
 OQP  C21   C16  C17   120.82  3.000
 OQP  H181  C18  C19   120.26  3.000
 OQP  H181  C18  C17   120.24  3.000
 OQP  C19   C18  C17   119.50  3.000
 OQP  H191  C19  C18   120.09  3.000
 OQP  H191  C19  C20   119.88  3.000
 OQP  C18   C19  C20   120.03  3.000
 OQP  H291  C29  C32   119.37  3.000
 OQP  H291  C29  C30   119.68  3.000
 OQP  C32   C29  C30   120.95  3.000
 OQP  H301  C30  C29   119.78  3.000
 OQP  H301  C30  C02   120.14  3.000
 OQP  C29   C30  C02   120.08  3.000
 OQP  H311  C31  C32   119.60  3.000
 OQP  H311  C31  C01   119.63  3.000
 OQP  C32   C31  C01   120.77  3.000
 OQP  C34   C32  C31   120.48  3.000
 OQP  C31   C32  C29   118.49  3.000
 OQP  C34   C32  C29   121.03  3.000
 OQP  H341  C34  H342  106.43  3.000
 OQP  H341  C34  C39   108.00  3.000
 OQP  H342  C34  C39   110.11  3.000
 OQP  H341  C34  C32   109.92  3.000
 OQP  H342  C34  C32   109.55  3.000
 OQP  C39   C34  C32   112.62  3.000
 OQP  O36   C37  O33   123.97  3.000
 OQP  O33   C37  N38   126.00  3.000
 OQP  O36   C37  N38   110.02  3.000
 OQP  H391  C39  N38   107.42  3.000
 OQP  H391  C39  C40   108.69  3.000
 OQP  N38   C39  C40   110.78  3.000
 OQP  H391  C39  C34   107.66  3.000
 OQP  N38   C39  C34   110.64  3.000
 OQP  C40   C39  C34   111.49  3.000
 OQP  H401  C40  O35   109.99  3.000
 OQP  H401  C40  C42   108.41  3.000
 OQP  O35   C40  C42   107.19  3.000
 OQP  H401  C40  C39   107.27  3.000
 OQP  C42   C40  C39   113.09  3.000
 OQP  O35   C40  C39   110.86  3.000
 OQP  H412  C41  H411  106.62  3.000
 OQP  H412  C41  C43   109.39  3.000
 OQP  H411  C41  C43   108.14  3.000
 OQP  H412  C41  C21   109.90  3.000
 OQP  H411  C41  C21   110.38  3.000
 OQP  C43   C41  C21   112.23  3.000
 OQP  H421  C42  H422  106.59  3.000
 OQP  H421  C42  C43   108.50  3.000
 OQP  H422  C42  C43   108.97  3.000
 OQP  H421  C42  C40   109.95  3.000
 OQP  H422  C42  C40   108.17  3.000
 OQP  C43   C42  C40   114.38  3.000
 OQP  H431  C43  N44   107.06  3.000
 OQP  H431  C43  C42   109.65  3.000
 OQP  N44   C43  C42   111.01  3.000
 OQP  H431  C43  C41   108.03  3.000
 OQP  C42   C43  C41   110.49  3.000
 OQP  N44   C43  C41   110.49  3.000
 OQP  H251  N25  C26   116.16  3.000
 OQP  H251  N25  C24   116.42  3.000
 OQP  C26   N25  C24   127.31  3.000
 OQP  H381  N38  C39   117.67  3.000
 OQP  H381  N38  C37   118.13  3.000
 OQP  C39   N38  C37   123.94  3.000
 OQP  H441  N44  C43   117.51  3.000
 OQP  H441  N44  C28   117.66  3.000
 OQP  C43   N44  C28   124.48  3.000
 OQP  C12   O10  C09   109.53  3.000
 OQP  C14   O13  C12   107.97  3.000
 OQP  C07   O23  C24   117.22  3.000
 OQP  H351  O35  C40   108.86  3.000
 OQP  C37   O36  C15   118.67  3.000
 OQP  O23   C24  O22   123.24  3.000
 OQP  O23   C24  N25   110.52  3.000
 OQP  O22   C24  N25   126.24  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
 OQP  CONST_01  C20   C19  C18  C17     0.00   0.0  0
 OQP  CONST_02  C20   C21  C16  C17     0.00   0.0  0
 OQP  CONST_03  C18   C19  C20  C21     0.00   0.0  0
 OQP  CONST_04  C18   C17  C16  C21     0.00   0.0  0
 OQP  CONST_05  C29   C32  C31  C01     0.00   0.0  0
 OQP  CONST_06  C29   C30  C02  C01     0.00   0.0  0
 OQP  CONST_07  C32   C29  C30  C02     0.00   0.0  0
 OQP  CONST_08  C32   C31  C01  C02     0.00   0.0  0
 OQP  CONST_09  C19   C20  C21  C16     0.00   0.0  0
 OQP  CONST_10  C19   C18  C17  C16     0.00   0.0  0
 OQP  CONST_11  C31   C32  C29  C30     0.00   0.0  0
 OQP  CONST_12  C31   C01  C02  C30     0.00   0.0  0
 OQP  CONST_13  C41   C21  C16  C17   180.00   0.0  0
 OQP  CONST_14  C34   C32  C31  C01   180.00   0.0  0
 OQP  CONST_15  C41   C21  C20  C19   180.00   0.0  0
 OQP  CONST_16  C34   C32  C29  C30   180.00   0.0  0
 OQP  CONST_17  H191  C19  C18  C17   180.00   0.0  0
 OQP  CONST_18  H181  C18  C19  C20   180.00   0.0  0
 OQP  CONST_19  H161  C16  C21  C20   180.00   0.0  0
 OQP  CONST_20  H171  C17  C16  C21   180.00   0.0  0
 OQP  CONST_21  H301  C30  C02  C01   180.00   0.0  0
 OQP  CONST_22  H291  C29  C30  C02   180.00   0.0  0
 OQP  CONST_23  H311  C31  C01  C02   180.00   0.0  0
 OQP  CONST_24  H201  C20  C21  C16   180.00   0.0  0
 OQP  CONST_25  H021  C02  C30  C29   180.00   0.0  0
 OQP  CONST_26  H011  C01  C02  C30   180.00   0.0  0
 OQP  CONST_27  C43   N44  C28  C26   180.00   0.0  0
 OQP  CONST_28  H441  N44  C28  C26     0.00   0.0  0
 OQP  CONST_29  O27   C28  N44  C43     0.00   0.0  0
 OQP  Var_01    C05   C04  C03  C26    26.70  30.0  1
 OQP  Var_02    C04   C05  C06  C26   -26.50  30.0  1
 OQP  Var_03    C06   C05  C04  C03    -0.20  30.0  1
 OQP  Var_04    O10   C09  C08  C11   -34.24  30.0  1
 OQP  Var_05    H141  C14  O13  C12   160.96  30.0  1
 OQP  Var_06    C43   C41  C21  C20   108.60  30.0  1
 OQP  Var_07    C39   C34  C32  C29   115.52  30.0  2
 OQP  Var_08    N38   C37  O36  C15   176.00  30.0  2
 OQP  Var_09    O22   C24  N25  C26     2.61  30.0  1
 OQP  Var_10    O36   C37  N38  C39  -174.78  30.0  2
 OQP  Var_11    H071  C07  O23  C24  -178.58  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
 OQP  chir_01  C15  O36  C14  C11  negativ
 OQP  chir_02  C26  C03  C28  C06  negativ
 OQP  chir_03  C11  C15  C12  C08  negativ
 OQP  chir_04  C12  O10  O13  C11  positiv
 OQP  chir_05  C39  N38  C34  C40  negativ
 OQP  chir_06  C40  O35  C39  C42  positiv
 OQP  chir_07  C43  N44  C41  C42  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
 OQP  plan-1  C17   0.020
 OQP  plan-1  C20   0.020
 OQP  plan-1  C21   0.020
 OQP  plan-1  C16   0.020
 OQP  plan-1  C18   0.020
 OQP  plan-1  C19   0.020
 OQP  plan-1  C41   0.020
 OQP  plan-1  H201  0.020
 OQP  plan-1  H161  0.020
 OQP  plan-1  H181  0.020
 OQP  plan-1  H191  0.020
 OQP  plan-1  H171  0.020
 OQP  plan-2  C01   0.020
 OQP  plan-2  C02   0.020
 OQP  plan-2  C29   0.020
 OQP  plan-2  C30   0.020
 OQP  plan-2  C31   0.020
 OQP  plan-2  C32   0.020
 OQP  plan-2  C34   0.020
 OQP  plan-2  H011  0.020
 OQP  plan-2  H021  0.020
 OQP  plan-2  H291  0.020
 OQP  plan-2  H301  0.020
 OQP  plan-2  H311  0.020
 OQP  plan-3  C26   0.020
 OQP  plan-3  C28   0.020
 OQP  plan-3  C43   0.020
 OQP  plan-3  N44   0.020
 OQP  plan-3  O27   0.020
 OQP  plan-3  H441  0.020
 OQP  plan-4  N25   0.020
 OQP  plan-4  O22   0.020
 OQP  plan-4  O23   0.020
 OQP  plan-4  C24   0.020
 OQP  plan-5  C37   0.020
 OQP  plan-5  N38   0.020
 OQP  plan-5  O33   0.020
 OQP  plan-5  O36   0.020

