# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 21 04:49:36 2022
#   Inital geometry file: a 208 line input string
#   Ligand name: methyl [(1S)-1-cyclopentyl-2-({(2S,3S,5S)-5-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl}amino)-2-oxoethyl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)N[C@@H](C1CCCC1)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@H](Cc3ccccc3)NC(=O)O[C@H]4CO[C@H]5OCC[C@@H]45
#
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
 OP7  OP7  'methyl [(1S)-1-cyclopentyl-2-({(2S,3S,5S)-5-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl}amino)-2-oxoethyl]carbamate'  ligand  90  45  .  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_OP7
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
 OP7  C10   C  CR16  0  -0.310  73.7869  53.4588  13.7648
 OP7  C13   C  CR16  0  -0.239  75.0591  53.2237  16.2153
 OP7  C15   C  C     0   0.761  73.1970  58.8421  17.5558
 OP7  C17   C  CR6   0   0.153  69.7778  58.7568  18.6250
 OP7  C20   C  CR16  0  -0.272  69.9441  58.4963  21.4091
 OP7  C21   C  CR16  0  -0.238  69.8802  57.3654  20.6032
 OP7  C22   C  CR16  0  -0.301  69.7958  57.4975  19.2249
 OP7  C26   C  CH1   0   0.332  75.4573  61.3534  20.2513
 OP7  C28   C  CH2   0  -0.183  73.1713  61.3109  20.4974
 OP7  C01   C  CH1   0  -0.113  71.0209  58.4382  16.4599
 OP7  C02   C  CH2   0  -0.460  70.8966  58.4470  14.9378
 OP7  C03   C  CH2   0  -0.518  69.7131  58.8777  17.1285
 OP7  C04   C  CH1   0   0.056  72.1175  57.9058  14.2034
 OP7  C05   C  CH1   0  -0.125  72.4496  56.4573  14.5871
 OP7  C07   C  CH1   0  -0.226  69.7300  53.7886  14.4657
 OP7  C08   C  CH2   0  -0.523  73.7596  55.9710  13.9480
 OP7  C09   C  CR6   0   0.142  74.1345  54.6119  14.4627
 OP7  C11   C  CR16  0  -0.245  74.0696  52.2012  14.2830
 OP7  C12   C  CR16  0  -0.274  74.7044  52.0792  15.5111
 OP7  C14   C  CR16  0  -0.300  74.7740  54.4775  15.6940
 OP7  C16   C  CH1   0   0.006  75.2035  59.6143  18.5760
 OP7  C18   C  CR16  0  -0.324  69.8467  59.8811  19.4420
 OP7  C19   C  CR16  0  -0.234  69.9244  59.7543  20.8241
 OP7  C25   C  CH2   0  -0.196  76.2104  60.6837  18.2005
 OP7  C27   C  CH1   0  -0.420  75.0276  59.8765  20.0785
 OP7  C29   C  CH2   0  -0.471  73.6134  59.8625  20.6532
 OP7  C41   C  CH1   0  -0.220  68.3348  54.1619  14.9624
 OP7  C42   C  CH2   0  -0.462  67.9527  55.6156  14.6577
 OP7  C43   C  CH2   0  -0.438  66.4293  55.5840  14.6252
 OP7  C44   C  CH2   0  -0.444  66.1339  54.2972  13.8569
 OP7  C45   C  CH2   0  -0.435  67.2172  53.3058  14.3193
 OP7  N30   N  NH1   0  -0.650  72.1131  59.2818  16.8964
 OP7  N31   N  NH1   0  -0.623  71.3628  55.5683  14.2447
 OP7  N32   N  NH1   0  -0.649  70.0488  52.4194  14.7902
 OP7  O33   O  OH1   0  -0.671  71.8480  58.0204  12.8200
 OP7  O34   O  O     0  -0.490  71.0303  54.6371  16.2868
 OP7  O35   O  O     0  -0.513  73.4286  57.6879  17.8575
 OP7  O36   O  O2    0  -0.491  74.0141  59.8683  17.8353
 OP7  O37   O  O2    0  -0.480  70.7716  50.3591  14.4705
 OP7  O38   O  O     0  -0.514  70.6794  51.7521  12.7045
 OP7  O39   O  O2    0  -0.496  75.8649  61.8079  18.9815
 OP7  O40   O  O2    0  -0.492  74.3582  62.0698  20.7032
 OP7  H101  H  HCR6  0   0.242  73.2896  53.5414  12.8057
 OP7  H131  H  HCR6  0   0.250  75.5579  53.1395  17.1725
 OP7  H201  H  HCR6  0   0.251  70.0067  58.3957  22.4850
 OP7  H211  H  HCR6  0   0.251  69.8921  56.3793  21.0498
 OP7  H221  H  HCR6  0   0.244  69.7437  56.6092  18.6040
 OP7  H241  H  HCH3  0   0.246  71.3919  48.4549  14.2729
 OP7  H242  H  HCH3  0   0.234  70.4916  49.0511  12.8667
 OP7  H243  H  HCH3  0   0.236  72.1694  49.5684  13.1331
 OP7  H261  H  HCH1  0   0.217  76.2719  61.4963  20.9707
 OP7  H282  H  HCH2  0   0.233  72.4385  61.6193  21.2432
 OP7  H011  H  HCH1  0   0.266  71.2354  57.4270  16.8047
 OP7  H021  H  HCH2  0   0.248  70.0143  57.8671  14.6533
 OP7  H022  H  HCH2  0   0.244  70.7175  59.4733  14.6010
 OP7  H031  H  HCH2  0   0.263  68.9055  58.2526  16.7382
 OP7  H032  H  HCH2  0   0.251  69.4827  59.9067  16.8389
 OP7  H041  H  HCH1  0   0.221  72.9897  58.5146  14.4774
 OP7  H051  H  HCH1  0   0.273  72.5828  56.4105  15.6673
 OP7  H071  H  HCH1  0   0.273  69.7442  53.8796  13.3780
 OP7  H082  H  HCH2  0   0.250  73.6607  55.9451  12.8594
 OP7  H081  H  HCH2  0   0.256  74.5448  56.6946  14.1830
 OP7  H111  H  HCR6  0   0.257  73.7997  51.3156  13.7220
 OP7  H121  H  HCR6  0   0.250  74.9242  51.0997  15.9161
 OP7  H141  H  HCR6  0   0.242  75.0445  55.3658  16.2545
 OP7  H161  H  HCH1  0   0.269  75.5735  58.6109  18.3680
 OP7  H181  H  HCR6  0   0.245  69.8345  60.8684  18.9952
 OP7  H191  H  HCR6  0   0.252  69.9731  60.6409  21.4437
 OP7  H251  H  HCH2  0   0.222  77.2201  60.3247  18.4367
 OP7  H252  H  HCH2  0   0.252  76.1857  60.9540  17.1441
 OP7  H271  H  HCH1  0   0.288  75.6926  59.2065  20.6241
 OP7  H292  H  HCH2  0   0.257  73.6588  59.6001  21.7115
 OP7  H291  H  HCH2  0   0.256  72.9342  59.1529  20.1839
 OP7  H1    H  HCH1  0   0.241  68.3128  54.0230  16.0485
 OP7  H421  H  HCH2  0   0.220  68.3354  55.9100  13.6744
 OP7  H422  H  HCH2  0   0.251  68.3560  56.3195  15.3884
 OP7  H431  H  HCH2  0   0.218  66.0396  55.5163  15.6448
 OP7  H432  H  HCH2  0   0.231  65.9909  56.4704  14.1647
 OP7  H441  H  HCH2  0   0.231  65.1234  53.9223  14.0233
 OP7  H442  H  HCH2  0   0.221  66.2313  54.4855  12.7851
 OP7  H451  H  HCH2  0   0.232  67.5941  52.7156  13.4815
 OP7  H452  H  HCH2  0   0.232  66.8179  52.5945  15.0428
 OP7  H301  H  HNH1  0   0.397  72.0406  60.2708  16.7064
 OP7  H311  H  HNH1  0   0.395  71.1005  55.5325  13.2714
 OP7  H321  H  HNH1  0   0.397  69.9866  52.1387  15.7571
 OP7  H331  H  HOH1  0   0.454  72.6783  58.0039  12.3345
 OP7  C06   C  C     0   0.583  70.7809  54.7073  15.0911
 OP7  C23   C  C     0   0.755  70.5172  51.5352  13.8879
 OP7  H281  H  HCH2  0   0.213  72.7441  61.5011  19.5076
 OP7  C24   C  CH3   0  -0.419  71.2309  49.3116  13.6244

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
 OP7  C10  C09   aromatic  1.392  0.020  1.392
 OP7  C10  C11   aromatic  1.389  0.020  1.389
 OP7  C13  C12   aromatic  1.390  0.020  1.390
 OP7  C13  C14   aromatic  1.388  0.020  1.388
 OP7  C15  N30   single    1.343  0.020  1.343
 OP7  C15  O35   double    1.215  0.020  1.215
 OP7  C15  O36   single    1.341  0.020  1.341
 OP7  C17  C22   aromatic  1.395  0.020  1.395
 OP7  C17  C03   single    1.503  0.020  1.503
 OP7  C17  C18   aromatic  1.391  0.020  1.391
 OP7  C20  C21   aromatic  1.390  0.020  1.390
 OP7  C20  C19   aromatic  1.388  0.020  1.388
 OP7  C21  C22   aromatic  1.387  0.020  1.387
 OP7  C24  O37   single    1.423  0.020  1.423
 OP7  C26  C27   single    1.548  0.020  1.548
 OP7  C26  O39   single    1.409  0.020  1.409
 OP7  C26  O40   single    1.388  0.020  1.388
 OP7  C28  C29   single    1.522  0.020  1.522
 OP7  C28  O40   single    1.424  0.020  1.424
 OP7  C01  C02   single    1.527  0.020  1.527
 OP7  C01  C03   single    1.533  0.020  1.533
 OP7  C01  N30   single    1.447  0.020  1.447
 OP7  C02  C04   single    1.524  0.020  1.524
 OP7  C04  C05   single    1.535  0.020  1.535
 OP7  C04  O33   single    1.414  0.020  1.414
 OP7  C05  C08   single    1.537  0.020  1.537
 OP7  C05  N31   single    1.445  0.020  1.445
 OP7  C06  C07   single    1.530  0.020  1.530
 OP7  C06  N31   single    1.340  0.020  1.340
 OP7  C06  O34   double    1.223  0.020  1.223
 OP7  C07  C41   single    1.527  0.020  1.527
 OP7  C07  N32   single    1.443  0.020  1.443
 OP7  C08  C09   single    1.501  0.020  1.501
 OP7  C09  C14   aromatic  1.394  0.020  1.394
 OP7  C11  C12   aromatic  1.388  0.020  1.388
 OP7  C16  C25   single    1.516  0.020  1.516
 OP7  C16  C27   single    1.535  0.020  1.535
 OP7  C16  O36   single    1.424  0.020  1.424
 OP7  C18  C19   aromatic  1.390  0.020  1.390
 OP7  C23  N32   single    1.347  0.020  1.347
 OP7  C23  O37   single    1.337  0.020  1.337
 OP7  C23  O38   double    1.214  0.020  1.214
 OP7  C25  O39   single    1.412  0.020  1.412
 OP7  C27  C29   single    1.527  0.020  1.527
 OP7  C41  C45   single    1.548  0.020  1.548
 OP7  C42  C43   single    1.524  0.020  1.524
 OP7  C43  C44   single    1.528  0.020  1.528
 OP7  C44  C45   single    1.540  0.020  1.540
 OP7  C10  H101  single    0.930  0.020  1.080
 OP7  C13  H131  single    0.930  0.020  1.080
 OP7  C20  H201  single    0.930  0.020  1.080
 OP7  C21  H211  single    0.930  0.020  1.080
 OP7  C22  H221  single    0.930  0.020  1.080
 OP7  C24  H241  single    0.970  0.020  1.090
 OP7  C24  H242  single    0.970  0.020  1.090
 OP7  C24  H243  single    0.970  0.020  1.090
 OP7  C26  H261  single    0.970  0.020  1.090
 OP7  C28  H281  single    0.970  0.020  1.090
 OP7  C28  H282  single    0.970  0.020  1.090
 OP7  C01  H011  single    0.970  0.020  1.090
 OP7  C02  H021  single    0.970  0.020  1.090
 OP7  C02  H022  single    0.970  0.020  1.090
 OP7  C03  H031  single    0.970  0.020  1.090
 OP7  C03  H032  single    0.970  0.020  1.090
 OP7  C04  H041  single    0.970  0.020  1.090
 OP7  C05  H051  single    0.970  0.020  1.090
 OP7  C07  H071  single    0.970  0.020  1.090
 OP7  C08  H082  single    0.970  0.020  1.090
 OP7  C08  H081  single    0.970  0.020  1.090
 OP7  C11  H111  single    0.930  0.020  1.080
 OP7  C12  H121  single    0.930  0.020  1.080
 OP7  C14  H141  single    0.930  0.020  1.080
 OP7  C16  H161  single    0.970  0.020  1.090
 OP7  C18  H181  single    0.930  0.020  1.080
 OP7  C19  H191  single    0.930  0.020  1.080
 OP7  C25  H251  single    0.970  0.020  1.090
 OP7  C25  H252  single    0.970  0.020  1.090
 OP7  C27  H271  single    0.970  0.020  1.090
 OP7  C29  H292  single    0.970  0.020  1.090
 OP7  C29  H291  single    0.970  0.020  1.090
 OP7  C41  H1    single    0.970  0.020  1.090
 OP7  C42  H421  single    0.970  0.020  1.090
 OP7  C42  H422  single    0.970  0.020  1.090
 OP7  C43  H431  single    0.970  0.020  1.090
 OP7  C43  H432  single    0.970  0.020  1.090
 OP7  C44  H441  single    0.970  0.020  1.090
 OP7  C44  H442  single    0.970  0.020  1.090
 OP7  C45  H451  single    0.970  0.020  1.090
 OP7  C45  H452  single    0.970  0.020  1.090
 OP7  N30  H301  single    0.860  0.020  1.020
 OP7  N31  H311  single    0.860  0.020  1.020
 OP7  N32  H321  single    0.860  0.020  1.020
 OP7  O33  H331  single    0.850  0.020  0.980
 OP7  C42  C41   single    1.534  0.020  1.534

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
 OP7  H101  C10  C11   119.51  3.000
 OP7  H101  C10  C09   119.68  3.000
 OP7  C11   C10  C09   120.81  3.000
 OP7  H131  C13  C14   119.81  3.000
 OP7  H131  C13  C12   120.10  3.000
 OP7  C14   C13  C12   120.09  3.000
 OP7  O36   C15  O35   123.98  3.000
 OP7  O36   C15  N30   110.09  3.000
 OP7  O35   C15  N30   125.93  3.000
 OP7  C18   C17  C03   121.46  3.000
 OP7  C18   C17  C22   118.44  3.000
 OP7  C03   C17  C22   120.10  3.000
 OP7  H201  C20  C19   120.28  3.000
 OP7  H201  C20  C21   120.22  3.000
 OP7  C19   C20  C21   119.51  3.000
 OP7  H211  C21  C22   119.82  3.000
 OP7  H211  C21  C20   120.09  3.000
 OP7  C22   C21  C20   120.09  3.000
 OP7  H221  C22  C21   119.58  3.000
 OP7  H221  C22  C17   119.49  3.000
 OP7  C21   C22  C17   120.93  3.000
 OP7  H261  C26  O40   107.91  3.000
 OP7  H261  C26  O39   109.54  3.000
 OP7  O40   C26  O39   110.86  3.000
 OP7  H261  C26  C27   113.83  3.000
 OP7  O40   C26  C27   108.00  3.000
 OP7  O39   C26  C27   106.71  3.000
 OP7  H282  C28  H281  107.89  3.000
 OP7  H282  C28  O40   108.10  3.000
 OP7  H281  C28  O40   111.31  3.000
 OP7  H282  C28  C29   113.23  3.000
 OP7  H281  C28  C29   111.79  3.000
 OP7  O40   C28  C29   104.49  3.000
 OP7  H011  C01  N30   107.28  3.000
 OP7  H011  C01  C03   107.21  3.000
 OP7  N30   C01  C03   110.18  3.000
 OP7  H011  C01  C02   109.68  3.000
 OP7  N30   C01  C02   111.02  3.000
 OP7  C03   C01  C02   111.32  3.000
 OP7  H022  C02  H021  106.56  3.000
 OP7  H022  C02  C04   108.40  3.000
 OP7  H021  C02  C04   109.43  3.000
 OP7  H022  C02  C01   108.99  3.000
 OP7  H021  C02  C01   108.78  3.000
 OP7  C04   C02  C01   114.39  3.000
 OP7  H032  C03  H031  106.73  3.000
 OP7  H032  C03  C01   109.51  3.000
 OP7  H031  C03  C01   108.09  3.000
 OP7  H032  C03  C17   110.39  3.000
 OP7  H031  C03  C17   109.95  3.000
 OP7  C01   C03  C17   111.99  3.000
 OP7  H041  C04  O33   110.52  3.000
 OP7  H041  C04  C05   106.79  3.000
 OP7  O33   C04  C05   111.24  3.000
 OP7  H041  C04  C02   108.61  3.000
 OP7  O33   C04  C02   106.85  3.000
 OP7  C05   C04  C02   112.83  3.000
 OP7  H051  C05  N31   107.48  3.000
 OP7  H051  C05  C08   107.13  3.000
 OP7  N31   C05  C08   110.36  3.000
 OP7  H051  C05  C04   108.36  3.000
 OP7  N31   C05  C04   111.01  3.000
 OP7  C08   C05  C04   112.28  3.000
 OP7  H071  C07  N32   107.48  3.000
 OP7  H071  C07  C41   108.40  3.000
 OP7  N32   C07  C41   111.15  3.000
 OP7  H071  C07  C06   110.39  3.000
 OP7  N32   C07  C06   109.04  3.000
 OP7  C41   C07  C06   110.35  3.000
 OP7  H081  C08  H082  107.13  3.000
 OP7  H081  C08  C09   110.26  3.000
 OP7  H082  C08  C09   110.03  3.000
 OP7  H081  C08  C05   108.26  3.000
 OP7  H082  C08  C05   110.15  3.000
 OP7  C09   C08  C05   110.91  3.000
 OP7  C14   C09  C08   120.32  3.000
 OP7  C14   C09  C10   118.52  3.000
 OP7  C08   C09  C10   121.06  3.000
 OP7  H111  C11  C12   120.04  3.000
 OP7  H111  C11  C10   119.77  3.000
 OP7  C12   C11  C10   120.18  3.000
 OP7  H121  C12  C11   120.24  3.000
 OP7  H121  C12  C13   120.24  3.000
 OP7  C11   C12  C13   119.52  3.000
 OP7  H141  C14  C09   119.47  3.000
 OP7  H141  C14  C13   119.64  3.000
 OP7  C09   C14  C13   120.89  3.000
 OP7  H161  C16  O36   110.41  3.000
 OP7  H161  C16  C27   112.52  3.000
 OP7  O36   C16  C27   112.51  3.000
 OP7  H161  C16  C25   112.13  3.000
 OP7  O36   C16  C25   107.46  3.000
 OP7  C27   C16  C25   101.42  3.000
 OP7  H181  C18  C19   119.58  3.000
 OP7  H181  C18  C17   119.56  3.000
 OP7  C19   C18  C17   120.86  3.000
 OP7  H191  C19  C18   119.79  3.000
 OP7  H191  C19  C20   120.03  3.000
 OP7  C18   C19  C20   120.18  3.000
 OP7  H252  C25  H251  108.08  3.000
 OP7  H252  C25  O39   109.45  3.000
 OP7  H251  C25  O39   111.50  3.000
 OP7  H252  C25  C16   113.56  3.000
 OP7  H251  C25  C16   109.09  3.000
 OP7  O39   C25  C16   105.20  3.000
 OP7  H271  C27  C29   111.78  3.000
 OP7  H271  C27  C16   108.35  3.000
 OP7  C29   C27  C16   118.23  3.000
 OP7  H271  C27  C26   111.17  3.000
 OP7  C29   C27  C26   102.94  3.000
 OP7  C16   C27  C26   103.91  3.000
 OP7  H291  C29  H292  106.69  3.000
 OP7  H291  C29  C27   114.94  3.000
 OP7  H292  C29  C27   109.19  3.000
 OP7  H291  C29  C28   113.26  3.000
 OP7  H292  C29  C28   109.88  3.000
 OP7  C27   C29  C28   102.81  3.000
 OP7  H1    C41  C45   109.11  3.000
 OP7  H1    C41  C42   108.20  3.000
 OP7  C45   C41  C42   105.18  3.000
 OP7  C42   C41  C07   113.24  3.000
 OP7  H1    C41  C07   108.05  3.000
 OP7  C45   C41  C07   112.91  3.000
 OP7  H422  C42  H421  107.37  3.000
 OP7  H422  C42  C43   113.39  3.000
 OP7  H421  C42  C43   109.61  3.000
 OP7  H422  C42  C41   112.71  3.000
 OP7  H421  C42  C41   110.25  3.000
 OP7  C43   C42  C41   103.51  3.000
 OP7  H432  C43  H431  107.50  3.000
 OP7  H432  C43  C44   113.23  3.000
 OP7  H431  C43  C44   110.36  3.000
 OP7  H432  C43  C42   113.20  3.000
 OP7  H431  C43  C42   109.73  3.000
 OP7  C44   C43  C42   102.80  3.000
 OP7  H442  C44  H441  106.95  3.000
 OP7  H442  C44  C45   110.05  3.000
 OP7  H441  C44  C45   112.63  3.000
 OP7  H442  C44  C43   109.33  3.000
 OP7  H441  C44  C43   113.08  3.000
 OP7  C45   C44  C43   104.79  3.000
 OP7  H452  C45  H451  106.44  3.000
 OP7  H452  C45  C44   111.21  3.000
 OP7  H451  C45  C44   111.13  3.000
 OP7  H452  C45  C41   110.46  3.000
 OP7  H451  C45  C41   111.63  3.000
 OP7  C44   C45  C41   106.06  3.000
 OP7  H301  N30  C01   117.38  3.000
 OP7  H301  N30  C15   118.11  3.000
 OP7  C01   N30  C15   124.49  3.000
 OP7  H311  N31  C06   118.27  3.000
 OP7  H311  N31  C05   116.49  3.000
 OP7  C06   N31  C05   124.89  3.000
 OP7  H321  N32  C23   118.74  3.000
 OP7  H321  N32  C07   117.77  3.000
 OP7  C23   N32  C07   123.30  3.000
 OP7  H331  O33  C04   109.14  3.000
 OP7  C16   O36  C15   118.73  3.000
 OP7  C23   O37  C24   116.74  3.000
 OP7  C25   O39  C26   108.21  3.000
 OP7  C28   O40  C26   109.75  3.000
 OP7  O34   C06  N31   124.43  3.000
 OP7  O34   C06  C07   120.35  3.000
 OP7  N31   C06  C07   115.21  3.000
 OP7  O38   C23  O37   123.82  3.000
 OP7  O38   C23  N32   125.59  3.000
 OP7  O37   C23  N32   110.59  3.000
 OP7  H243  C24  H242  109.08  3.000
 OP7  H243  C24  H241  109.10  3.000
 OP7  H242  C24  H241  109.08  3.000
 OP7  H243  C24  O37   111.87  3.000
 OP7  H242  C24  O37   111.74  3.000
 OP7  H241  C24  O37   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
 OP7  CONST_01  C13   C14  C09  C10    0.00   0.0  0
 OP7  CONST_02  C13   C12  C11  C10    0.00   0.0  0
 OP7  CONST_03  C20   C21  C22  C17    0.00   0.0  0
 OP7  CONST_04  C20   C19  C18  C17    0.00   0.0  0
 OP7  CONST_05  C18   C19  C20  C21    0.00   0.0  0
 OP7  CONST_06  C18   C17  C22  C21    0.00   0.0  0
 OP7  CONST_07  C19   C18  C17  C22    0.00   0.0  0
 OP7  CONST_08  C19   C20  C21  C22    0.00   0.0  0
 OP7  CONST_09  C12   C11  C10  C09    0.00   0.0  0
 OP7  CONST_10  C12   C13  C14  C09    0.00   0.0  0
 OP7  CONST_11  C14   C09  C10  C11    0.00   0.0  0
 OP7  CONST_12  C14   C13  C12  C11    0.00   0.0  0
 OP7  CONST_13  C08   C09  C14  C13  180.00   0.0  0
 OP7  CONST_14  C03   C17  C22  C21  180.00   0.0  0
 OP7  CONST_15  C19   C18  C17  C03  180.00   0.0  0
 OP7  CONST_16  C11   C10  C09  C08  180.00   0.0  0
 OP7  CONST_17  H141  C14  C09  C10  180.00   0.0  0
 OP7  CONST_18  H121  C12  C11  C10  180.00   0.0  0
 OP7  CONST_19  H111  C11  C12  C13  180.00   0.0  0
 OP7  CONST_20  H211  C21  C22  C17  180.00   0.0  0
 OP7  CONST_21  H191  C19  C18  C17  180.00   0.0  0
 OP7  CONST_22  H221  C22  C21  C20  180.00   0.0  0
 OP7  CONST_23  H181  C18  C19  C20  180.00   0.0  0
 OP7  CONST_24  H201  C20  C21  C22  180.00   0.0  0
 OP7  CONST_25  H131  C13  C14  C09  180.00   0.0  0
 OP7  CONST_26  H101  C10  C11  C12  180.00   0.0  0
 OP7  CONST_27  C07   C06  N31  C05  180.00   0.0  0
 OP7  CONST_28  O34   C06  N31  C05    0.00   0.0  0
 OP7  CONST_29  H311  N31  C06  C07    0.00   0.0  0
 OP7  Var_01    C16   C25  O39  C26   37.75  30.0  1
 OP7  Var_02    C29   C28  O40  C26   32.03  30.0  1
 OP7  Var_03    O40   C28  C29  C27  -34.48  30.0  1
 OP7  Var_04    C43   C44  C45  C41  -17.68  30.0  1
 OP7  Var_05    C44   C43  C42  C41  -42.23  30.0  1
 OP7  Var_06    C45   C44  C43  C42   37.01  30.0  1
 OP7  Var_07    C05   C08  C09  C10   95.29  30.0  2
 OP7  Var_08    C01   C03  C17  C22  -70.33  30.0  2
 OP7  Var_09    N30   C15  O36  C16  177.85  30.0  1
 OP7  Var_10    N32   C23  O37  C24  177.91  30.0  1
 OP7  Var_11    O37   C23  N32  C07  177.76  30.0  3
 OP7  Var_12    H241  C24  O37  C23  179.28  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
 OP7  chir_01  C26  C27  O39  O40  negativ
 OP7  chir_02  C01  N30  C02  C03  positiv
 OP7  chir_03  C04  O33  C05  C02  positiv
 OP7  chir_04  C05  N31  C08  C04  negativ
 OP7  chir_05  C07  N32  C06  C41  positiv
 OP7  chir_06  C16  C25  C27  O36  negativ
 OP7  chir_07  C27  C29  C16  C26  negativ
 OP7  chir_08  C41  C07  C45  C42  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
 OP7  plan-1  C10   0.020
 OP7  plan-1  C13   0.020
 OP7  plan-1  C08   0.020
 OP7  plan-1  C09   0.020
 OP7  plan-1  C11   0.020
 OP7  plan-1  C12   0.020
 OP7  plan-1  C14   0.020
 OP7  plan-1  H101  0.020
 OP7  plan-1  H131  0.020
 OP7  plan-1  H111  0.020
 OP7  plan-1  H121  0.020
 OP7  plan-1  H141  0.020
 OP7  plan-2  C17   0.020
 OP7  plan-2  C20   0.020
 OP7  plan-2  C21   0.020
 OP7  plan-2  C22   0.020
 OP7  plan-2  C03   0.020
 OP7  plan-2  C18   0.020
 OP7  plan-2  C19   0.020
 OP7  plan-2  H201  0.020
 OP7  plan-2  H211  0.020
 OP7  plan-2  H221  0.020
 OP7  plan-2  H181  0.020
 OP7  plan-2  H191  0.020
 OP7  plan-3  C05   0.020
 OP7  plan-3  C07   0.020
 OP7  plan-3  N31   0.020
 OP7  plan-3  O34   0.020
 OP7  plan-3  H311  0.020
 OP7  plan-3  C06   0.020
 OP7  plan-4  C15   0.020
 OP7  plan-4  N30   0.020
 OP7  plan-4  O35   0.020
 OP7  plan-4  O36   0.020
 OP7  plan-5  N32   0.020
 OP7  plan-5  O37   0.020
 OP7  plan-5  O38   0.020
 OP7  plan-5  C23   0.020

