# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 20 21:55:47 2022
#   Inital geometry file: a 196 line input string
#   Ligand name: methyl [(1S)-1-cyclopropyl-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](C1CC1)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
 OO4  OO4  'methyl [(1S)-1-cyclopropyl-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  84  43  .  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_OO4
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
 OO4  C13   C  CR6   0   0.141  22.5815  -3.5406  14.3556
 OO4  C15   C  CR16  0  -0.240  23.6559  -4.7315  16.1681
 OO4  C17   C  CR16  0  -0.248  22.5043  -5.9554  14.4553
 OO4  C22   C  CR15  0   0.012  23.5618   1.1418  18.7829
 OO4  C24   C  CR16  0  -0.301  18.1597  -0.2649  18.9981
 OO4  C26   C  CR16  0  -0.270  18.1198   0.8581  21.1268
 OO4  C28   C  CR16  0  -0.328  18.2202   2.1267  19.0844
 OO4  C02   C  CH1   0  -0.117  19.5314   0.4148  16.2370
 OO4  C04   C  CH2   0  -0.513  18.2443   1.0032  16.8270
 OO4  C05   C  CH1   0   0.069  20.6634  -0.2077  13.9973
 OO4  C06   C  CH1   0  -0.122  20.9500  -1.6430  14.4384
 OO4  C09   C  CH1   0  -0.234  17.9730  -3.9924  14.8478
 OO4  C11   C  CH2   0  -0.504  22.1712  -2.2412  13.7236
 OO4  C14   C  CR16  0  -0.301  23.3254  -3.5424  15.5349
 OO4  C16   C  CR16  0  -0.271  23.2426  -5.9447  15.6303
 OO4  C18   C  CR16  0  -0.312  22.1778  -4.7612  13.8238
 OO4  C23   C  CR6   0   0.152  18.2091   0.9581  18.3289
 OO4  C25   C  CR16  0  -0.238  18.1164  -0.3167  20.3837
 OO4  C27   C  CR16  0  -0.232  18.1697   2.0803  20.4726
 OO4  C31   C  CH1   0  -0.243  16.8368  -3.5134  15.7140
 OO4  C34   C  CH2   0  -0.487  16.1314  -2.2469  15.3426
 OO4  C35   C  CH2   0  -0.483  15.4363  -3.5677  15.1955
 OO4  C37   C  CH2   0  -0.201  24.7195   2.0999  18.5721
 OO4  C39   C  C     0   0.328  23.8530   2.7691  20.5692
 OO4  C40   C  C     0  -0.420  23.2266   1.3842  20.2638
 OO4  C42   C  CH2   0  -0.185  21.5886   3.0906  20.5591
 OO4  C43   C  CH2   0  -0.467  21.7626   1.5827  20.6570
 OO4  N01   N  NH1   0  -0.652  20.6920   1.1356  16.7184
 OO4  N07   N  NH1   0  -0.629  19.7838  -2.4824  14.2687
 OO4  N29   N  NH1   0  -0.653  18.1736  -5.4123  15.0155
 OO4  O10   O  OH1   0  -0.672  20.4525  -0.2323  12.6001
 OO4  O20   O  O     0  -0.514  21.6714  -0.5601  17.8838
 OO4  O21   O  O2    0  -0.491  22.5117   1.5325  17.9026
 OO4  O32   O  O2    0  -0.477  18.8533  -7.4383  14.4534
 OO4  O33   O  O     0  -0.512  18.8960  -5.8121  12.8961
 OO4  O38   O  O     0  -0.495  24.4183   3.2279  19.3628
 OO4  O41   O  O     0  -0.490  22.8410   3.6173  20.9864
 OO4  H151  H  HCR6  0   0.249  24.2352  -4.7123  17.0826
 OO4  H171  H  HCR6  0   0.256  22.1852  -6.8964  14.0253
 OO4  H221  H  HCR5  0   0.267  23.8510   0.1098  18.5879
 OO4  H241  H  HCR6  0   0.245  18.1503  -1.1883  18.4288
 OO4  H261  H  HCR6  0   0.251  18.0816   0.8187  22.2078
 OO4  H281  H  HCR6  0   0.245  18.2573   3.0861  18.5817
 OO4  H021  H  HCH1  0   0.269  19.6238  -0.6099  16.5950
 OO4  H032  H  HCH2  0   0.240  19.3564   1.4504  14.3644
 OO4  H031  H  HCH2  0   0.244  18.5540  -0.1071  14.4066
 OO4  H041  H  HCH2  0   0.250  18.1247   2.0338  16.4801
 OO4  H042  H  HCH2  0   0.262  17.4007   0.4384  16.4204
 OO4  H051  H  HCH1  0   0.213  21.5616   0.3764  14.2416
 OO4  H061  H  HCH1  0   0.280  21.1758  -1.6189  15.5039
 OO4  H091  H  HCH1  0   0.274  17.7204  -3.8092  13.8012
 OO4  H111  H  HCH2  0   0.249  22.9911  -1.5210  13.7900
 OO4  H112  H  HCH2  0   0.254  21.9541  -2.3846  12.6637
 OO4  H141  H  HCR6  0   0.242  23.6431  -2.5988  15.9656
 OO4  H161  H  HCR6  0   0.250  23.4976  -6.8744  16.1225
 OO4  H181  H  HCR6  0   0.241  21.5993  -4.7800  12.9084
 OO4  H251  H  HCR6  0   0.251  18.0750  -1.2754  20.8849
 OO4  H271  H  HCR6  0   0.252  18.1713   3.0012  21.0420
 OO4  H311  H  HCH1  0   0.268  16.9722  -3.6961  16.7752
 OO4  H341  H  HCH2  0   0.252  16.4474  -1.7388  14.4389
 OO4  H342  H  HCH2  0   0.257  15.8222  -1.5831  16.1394
 OO4  H351  H  HCH2  0   0.256  14.6474  -3.8129  15.8945
 OO4  H352  H  HCH2  0   0.250  15.2773  -3.9473  14.1934
 OO4  H361  H  HCH3  0   0.247  19.4266  -9.3202  14.0293
 OO4  H362  H  HCH3  0   0.235  18.6257  -8.5051  12.6727
 OO4  H363  H  HCH3  0   0.236  20.3003  -8.0930  13.0948
 OO4  H372  H  HCH2  0   0.222  25.6482   1.6150  18.8998
 OO4  H391  H  H     0   0.219  24.6194   2.7447  21.3526
 OO4  H401  H  H     0   0.287  23.6977   0.6002  20.8567
 OO4  H421  H  HCH2  0   0.234  20.8126   3.4805  21.2176
 OO4  H422  H  HCH2  0   0.213  21.3532   3.4046  19.5369
 OO4  H431  H  HCH2  0   0.255  21.6227   1.2607  21.6905
 OO4  H432  H  HCH2  0   0.259  21.0413   1.0307  20.0582
 OO4  H011  H  HNH1  0   0.396  20.7448   2.1236  16.5171
 OO4  H071  H  HNH1  0   0.397  19.3691  -2.5154  13.3497
 OO4  H291  H  HNH1  0   0.402  18.1045  -5.7943  15.9464
 OO4  H101  H  HOH1  0   0.452  20.2669   0.6628  12.2987
 OO4  C08   C  C     0   0.597  19.2379  -3.2278  15.2400
 OO4  C03   C  CH2   0  -0.474  19.4648   0.4155  14.7112
 OO4  C19   C  C     0   0.764  21.6194   0.6018  17.5314
 OO4  C30   C  C     0   0.756  18.6674  -6.1864  14.0279
 OO4  O12   O  O     0  -0.494  19.6697  -3.3021  16.3817
 OO4  H371  H  HCH2  0   0.252  24.8476   2.4075  17.5336
 OO4  C36   C  CH3   0  -0.420  19.3280  -8.3784  13.4967

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
 OO4  C36  O32   single    1.423  0.020  1.423
 OO4  O33  C30   double    1.214  0.020  1.214
 OO4  O32  C30   single    1.335  0.020  1.335
 OO4  C30  N29   single    1.348  0.020  1.348
 OO4  C18  C17   aromatic  1.390  0.020  1.390
 OO4  C18  C13   aromatic  1.391  0.020  1.391
 OO4  C17  C16   aromatic  1.388  0.020  1.388
 OO4  O10  C05   single    1.413  0.020  1.413
 OO4  C35  C34   single    1.500  0.020  1.500
 OO4  C35  C31   single    1.494  0.020  1.494
 OO4  N29  C09   single    1.444  0.020  1.444
 OO4  N07  C06   single    1.447  0.020  1.447
 OO4  N07  C08   single    1.341  0.020  1.341
 OO4  C09  C08   single    1.529  0.020  1.529
 OO4  C09  C31   single    1.507  0.020  1.507
 OO4  C11  C13   single    1.502  0.020  1.502
 OO4  C11  C06   single    1.536  0.020  1.536
 OO4  C13  C14   aromatic  1.394  0.020  1.394
 OO4  C16  C15   aromatic  1.390  0.020  1.390
 OO4  C05  C06   single    1.529  0.020  1.529
 OO4  C05  C03   single    1.528  0.020  1.528
 OO4  C34  C31   single    1.497  0.020  1.497
 OO4  C08  O12   double    1.223  0.020  1.223
 OO4  C03  C02   single    1.527  0.020  1.527
 OO4  C14  C15   aromatic  1.387  0.020  1.387
 OO4  C02  N01   single    1.449  0.020  1.449
 OO4  C02  C04   single    1.533  0.020  1.533
 OO4  N01  C19   single    1.344  0.020  1.344
 OO4  C04  C23   single    1.503  0.020  1.503
 OO4  C19  O21   single    1.342  0.020  1.342
 OO4  C19  O20   double    1.215  0.020  1.215
 OO4  O21  C22   single    1.425  0.020  1.425
 OO4  C23  C28   aromatic  1.392  0.020  1.392
 OO4  C23  C24   aromatic  1.395  0.020  1.395
 OO4  O38  C37   single    1.410  0.020  1.410
 OO4  O38  C39   single    1.409  0.020  1.409
 OO4  C37  C22   single    1.517  0.020  1.517
 OO4  C28  C27   aromatic  1.390  0.020  1.390
 OO4  O41  C42   single    1.424  0.020  1.424
 OO4  O41  C39   single    1.385  0.020  1.385
 OO4  C22  C40   single    1.538  0.020  1.538
 OO4  C42  C43   single    1.521  0.020  1.521
 OO4  C24  C25   aromatic  1.387  0.020  1.387
 OO4  C39  C40   single    1.550  0.020  1.550
 OO4  C43  C40   single    1.529  0.020  1.529
 OO4  C27  C26   aromatic  1.387  0.020  1.387
 OO4  C25  C26   aromatic  1.390  0.020  1.390
 OO4  C15  H151  single    0.930  0.020  1.080
 OO4  C17  H171  single    0.930  0.020  1.080
 OO4  C22  H221  single    0.970  0.020  1.090
 OO4  C24  H241  single    0.930  0.020  1.080
 OO4  C26  H261  single    0.930  0.020  1.080
 OO4  C28  H281  single    0.930  0.020  1.080
 OO4  C02  H021  single    0.970  0.020  1.090
 OO4  C03  H032  single    0.970  0.020  1.090
 OO4  C03  H031  single    0.970  0.020  1.090
 OO4  C04  H041  single    0.970  0.020  1.090
 OO4  C04  H042  single    0.970  0.020  1.090
 OO4  C05  H051  single    0.970  0.020  1.090
 OO4  C06  H061  single    0.970  0.020  1.090
 OO4  C09  H091  single    0.970  0.020  1.090
 OO4  C11  H111  single    0.970  0.020  1.090
 OO4  C11  H112  single    0.970  0.020  1.090
 OO4  C14  H141  single    0.930  0.020  1.080
 OO4  C16  H161  single    0.930  0.020  1.080
 OO4  C18  H181  single    0.930  0.020  1.080
 OO4  C25  H251  single    0.930  0.020  1.080
 OO4  C27  H271  single    0.930  0.020  1.080
 OO4  C31  H311  single    0.970  0.020  1.090
 OO4  C34  H341  single    0.970  0.020  1.090
 OO4  C34  H342  single    0.970  0.020  1.090
 OO4  C35  H351  single    0.970  0.020  1.090
 OO4  C35  H352  single    0.970  0.020  1.090
 OO4  C36  H361  single    0.970  0.020  1.090
 OO4  C36  H362  single    0.970  0.020  1.090
 OO4  C36  H363  single    0.970  0.020  1.090
 OO4  C37  H371  single    0.970  0.020  1.090
 OO4  C37  H372  single    0.970  0.020  1.090
 OO4  C39  H391  single    0.970  0.020  1.090
 OO4  C40  H401  single    0.970  0.020  1.090
 OO4  C42  H421  single    0.970  0.020  1.090
 OO4  C42  H422  single    0.970  0.020  1.090
 OO4  C43  H431  single    0.970  0.020  1.090
 OO4  C43  H432  single    0.970  0.020  1.090
 OO4  N01  H011  single    0.860  0.020  1.020
 OO4  N07  H071  single    0.860  0.020  1.020
 OO4  N29  H291  single    0.860  0.020  1.020
 OO4  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
 OO4  C18   C13  C14   118.49  3.000
 OO4  C14   C13  C11   120.18  3.000
 OO4  C18   C13  C11   121.26  3.000
 OO4  H151  C15  C16   120.09  3.000
 OO4  H151  C15  C14   119.86  3.000
 OO4  C16   C15  C14   120.06  3.000
 OO4  H171  C17  C18   119.81  3.000
 OO4  H171  C17  C16   119.99  3.000
 OO4  C18   C17  C16   120.20  3.000
 OO4  H221  C22  O21   110.17  3.000
 OO4  H221  C22  C40   112.31  3.000
 OO4  O21   C22  C40   113.03  3.000
 OO4  H221  C22  C37   111.75  3.000
 OO4  C40   C22  C37   101.57  3.000
 OO4  O21   C22  C37   107.66  3.000
 OO4  H241  C24  C25   119.48  3.000
 OO4  H241  C24  C23   119.65  3.000
 OO4  C25   C24  C23   120.87  3.000
 OO4  H261  C26  C27   120.28  3.000
 OO4  H261  C26  C25   120.20  3.000
 OO4  C27   C26  C25   119.51  3.000
 OO4  H281  C28  C27   119.61  3.000
 OO4  H281  C28  C23   119.46  3.000
 OO4  C27   C28  C23   120.93  3.000
 OO4  H021  C02  N01   106.91  3.000
 OO4  H021  C02  C04   107.80  3.000
 OO4  N01   C02  C04   110.71  3.000
 OO4  H021  C02  C03   109.42  3.000
 OO4  C04   C02  C03   110.35  3.000
 OO4  N01   C02  C03   111.51  3.000
 OO4  H042  C04  H041  106.51  3.000
 OO4  H042  C04  C23   109.75  3.000
 OO4  H041  C04  C23   110.04  3.000
 OO4  H042  C04  C02   107.83  3.000
 OO4  H041  C04  C02   109.35  3.000
 OO4  C23   C04  C02   113.12  3.000
 OO4  H051  C05  O10   110.55  3.000
 OO4  H051  C05  C06   106.36  3.000
 OO4  O10   C05  C06   107.27  3.000
 OO4  H051  C05  C03   108.70  3.000
 OO4  C06   C05  C03   113.28  3.000
 OO4  O10   C05  C03   110.61  3.000
 OO4  H061  C06  N07   107.13  3.000
 OO4  H061  C06  C11   107.39  3.000
 OO4  N07   C06  C11   111.11  3.000
 OO4  H061  C06  C05   107.48  3.000
 OO4  C11   C06  C05   112.36  3.000
 OO4  N07   C06  C05   111.08  3.000
 OO4  H091  C09  N29   107.96  3.000
 OO4  H091  C09  C31   108.86  3.000
 OO4  N29   C09  C31   110.52  3.000
 OO4  H091  C09  C08   110.68  3.000
 OO4  C31   C09  C08   108.50  3.000
 OO4  N29   C09  C08   110.31  3.000
 OO4  H112  C11  H111  107.13  3.000
 OO4  H112  C11  C06   110.18  3.000
 OO4  H111  C11  C06   108.14  3.000
 OO4  H112  C11  C13   110.45  3.000
 OO4  H111  C11  C13   109.84  3.000
 OO4  C06   C11  C13   110.99  3.000
 OO4  H141  C14  C15   119.65  3.000
 OO4  H141  C14  C13   119.40  3.000
 OO4  C15   C14  C13   120.95  3.000
 OO4  H161  C16  C17   120.24  3.000
 OO4  H161  C16  C15   120.25  3.000
 OO4  C17   C16  C15   119.51  3.000
 OO4  H181  C18  C17   119.65  3.000
 OO4  H181  C18  C13   119.56  3.000
 OO4  C17   C18  C13   120.80  3.000
 OO4  C04   C23  C28   121.14  3.000
 OO4  C28   C23  C24   118.43  3.000
 OO4  C04   C23  C24   120.44  3.000
 OO4  H251  C25  C26   120.07  3.000
 OO4  H251  C25  C24   119.78  3.000
 OO4  C26   C25  C24   120.15  3.000
 OO4  H271  C27  C28   119.79  3.000
 OO4  H271  C27  C26   120.10  3.000
 OO4  C28   C27  C26   120.11  3.000
 OO4  H311  C31  C35   116.75  3.000
 OO4  H311  C31  C34   116.35  3.000
 OO4  C35   C31  C34    60.20  3.000
 OO4  H311  C31  C09   114.49  3.000
 OO4  C34   C31  C09   118.80  3.000
 OO4  C35   C31  C09   119.71  3.000
 OO4  H342  C34  H341  114.19  3.000
 OO4  H342  C34  C35   118.68  3.000
 OO4  H341  C34  C35   117.79  3.000
 OO4  H342  C34  C31   118.10  3.000
 OO4  H341  C34  C31   117.79  3.000
 OO4  C35   C34  C31    59.83  3.000
 OO4  H352  C35  H351  114.28  3.000
 OO4  H352  C35  C34   117.86  3.000
 OO4  H351  C35  C34   118.30  3.000
 OO4  H352  C35  C31   118.11  3.000
 OO4  H351  C35  C31   117.87  3.000
 OO4  C34   C35  C31    59.97  3.000
 OO4  H372  C37  H371  108.03  3.000
 OO4  H372  C37  O38   111.51  3.000
 OO4  H371  C37  O38   109.47  3.000
 OO4  H372  C37  C22   108.98  3.000
 OO4  H371  C37  C22   113.58  3.000
 OO4  O38   C37  C22   105.32  3.000
 OO4  H391  C39  O41   108.02  3.000
 OO4  H391  C39  O38   109.79  3.000
 OO4  O41   C39  O38   110.59  3.000
 OO4  H391  C39  C40   113.79  3.000
 OO4  O41   C39  C40   108.13  3.000
 OO4  O38   C39  C40   106.52  3.000
 OO4  H401  C40  C43   111.55  3.000
 OO4  H401  C40  C39   111.15  3.000
 OO4  C43   C40  C39   102.72  3.000
 OO4  H401  C40  C22   108.44  3.000
 OO4  C43   C40  C22   118.48  3.000
 OO4  C39   C40  C22   104.04  3.000
 OO4  H422  C42  H421  107.96  3.000
 OO4  H422  C42  O41   111.29  3.000
 OO4  H421  C42  O41   108.21  3.000
 OO4  H422  C42  C43   111.66  3.000
 OO4  H421  C42  C43   113.40  3.000
 OO4  O41   C42  C43   104.28  3.000
 OO4  H432  C43  H431  106.65  3.000
 OO4  H432  C43  C42   113.06  3.000
 OO4  H431  C43  C42   109.80  3.000
 OO4  H432  C43  C40   115.31  3.000
 OO4  H431  C43  C40   109.15  3.000
 OO4  C42   C43  C40   102.81  3.000
 OO4  H011  N01  C19   118.25  3.000
 OO4  H011  N01  C02   117.55  3.000
 OO4  C19   N01  C02   123.80  3.000
 OO4  H071  N07  C08   118.32  3.000
 OO4  H071  N07  C06   117.21  3.000
 OO4  C08   N07  C06   124.46  3.000
 OO4  H291  N29  C30   118.93  3.000
 OO4  H291  N29  C09   118.04  3.000
 OO4  C30   N29  C09   122.03  3.000
 OO4  H101  O10  C05   108.79  3.000
 OO4  C19   O21  C22   118.09  3.000
 OO4  C36   O32  C30   116.85  3.000
 OO4  C39   O38  C37   107.78  3.000
 OO4  C42   O41  C39   109.01  3.000
 OO4  O12   C08  N07   124.50  3.000
 OO4  O12   C08  C09   120.07  3.000
 OO4  N07   C08  C09   115.41  3.000
 OO4  H031  C03  H032  106.29  3.000
 OO4  H031  C03  C05   109.17  3.000
 OO4  H032  C03  C05   108.34  3.000
 OO4  H031  C03  C02   108.33  3.000
 OO4  H032  C03  C02   108.70  3.000
 OO4  C05   C03  C02   115.62  3.000
 OO4  O21   C19  O20   123.68  3.000
 OO4  O20   C19  N01   125.79  3.000
 OO4  O21   C19  N01   110.53  3.000
 OO4  O33   C30  O32   124.06  3.000
 OO4  O32   C30  N29   110.84  3.000
 OO4  O33   C30  N29   125.09  3.000
 OO4  H363  C36  H362  109.05  3.000
 OO4  H363  C36  H361  109.07  3.000
 OO4  H362  C36  H361  109.16  3.000
 OO4  H363  C36  O32   111.87  3.000
 OO4  H362  C36  O32   111.72  3.000
 OO4  H361  C36  O32   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
 OO4  CONST_01  C16   C17  C18  C13     0.00   0.0  0
 OO4  CONST_02  C16   C15  C14  C13     0.00   0.0  0
 OO4  CONST_03  C18   C17  C16  C15     0.00   0.0  0
 OO4  CONST_04  C18   C13  C14  C15     0.00   0.0  0
 OO4  CONST_05  C14   C13  C18  C17     0.00   0.0  0
 OO4  CONST_06  C14   C15  C16  C17     0.00   0.0  0
 OO4  CONST_07  C27   C28  C23  C24     0.00   0.0  0
 OO4  CONST_08  C27   C26  C25  C24     0.00   0.0  0
 OO4  CONST_09  C23   C28  C27  C26     0.00   0.0  0
 OO4  CONST_10  C23   C24  C25  C26     0.00   0.0  0
 OO4  CONST_11  C25   C24  C23  C28     0.00   0.0  0
 OO4  CONST_12  C25   C26  C27  C28     0.00   0.0  0
 OO4  CONST_13  C11   C13  C14  C15   180.00   0.0  0
 OO4  CONST_14  C11   C13  C18  C17   180.00   0.0  0
 OO4  CONST_15  C27   C28  C23  C04   180.00   0.0  0
 OO4  CONST_16  C25   C24  C23  C04   180.00   0.0  0
 OO4  CONST_17  H171  C17  C18  C13   180.00   0.0  0
 OO4  CONST_18  H151  C15  C14  C13   180.00   0.0  0
 OO4  CONST_19  H281  C28  C23  C24   180.00   0.0  0
 OO4  CONST_20  H261  C26  C25  C24   180.00   0.0  0
 OO4  CONST_21  H241  C24  C25  C26   180.00   0.0  0
 OO4  CONST_22  H181  C18  C13  C14   180.00   0.0  0
 OO4  CONST_23  H161  C16  C15  C14   180.00   0.0  0
 OO4  CONST_24  H141  C14  C15  C16   180.00   0.0  0
 OO4  CONST_25  H271  C27  C28  C23   180.00   0.0  0
 OO4  CONST_26  H251  C25  C24  C23   180.00   0.0  0
 OO4  CONST_27  C09   C08  N07  C06   180.00   0.0  0
 OO4  CONST_28  O12   C08  N07  C06     0.00   0.0  0
 OO4  CONST_29  H071  N07  C08  C09     0.00   0.0  0
 OO4  Var_01    C43   C42  O41  C39    34.86  30.0  1
 OO4  Var_02    O41   C42  C43  C40   -35.26  30.0  1
 OO4  Var_03    C34   C35  C31  C09  -108.20  30.0  1
 OO4  Var_04    H341  C34  C35  C31   107.66  30.0  1
 OO4  Var_05    H371  C37  O38  C39   161.71  30.0  1
 OO4  Var_06    C02   C04  C23  C24   -66.12  30.0  2
 OO4  Var_07    C18   C13  C11  C06    97.41  30.0  2
 OO4  Var_08    N01   C19  O21  C22   179.25  30.0  1
 OO4  Var_09    O21   C19  N01  C02  -174.68  30.0  2
 OO4  Var_10    O33   C30  N29  C09    -5.69  30.0  2
 OO4  Var_11    H361  C36  O32  C30   179.25  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
 OO4  chir_01  C22  O21  C37  C40  negativ
 OO4  chir_02  C02  N01  C03  C04  positiv
 OO4  chir_03  C05  O10  C06  C03  positiv
 OO4  chir_04  C06  N07  C11  C05  negativ
 OO4  chir_05  C09  N29  C08  C31  positiv
 OO4  chir_07  C39  O38  O41  C40  negativ
 OO4  chir_08  C40  C22  C39  C43  negativ
 OO4  chir_09  C31  C35  C09  C34  both

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
 OO4  plan-1  C13   0.020
 OO4  plan-1  C15   0.020
 OO4  plan-1  C17   0.020
 OO4  plan-1  C11   0.020
 OO4  plan-1  C14   0.020
 OO4  plan-1  C16   0.020
 OO4  plan-1  C18   0.020
 OO4  plan-1  H151  0.020
 OO4  plan-1  H171  0.020
 OO4  plan-1  H141  0.020
 OO4  plan-1  H161  0.020
 OO4  plan-1  H181  0.020
 OO4  plan-2  C24   0.020
 OO4  plan-2  C26   0.020
 OO4  plan-2  C28   0.020
 OO4  plan-2  C04   0.020
 OO4  plan-2  C23   0.020
 OO4  plan-2  C25   0.020
 OO4  plan-2  C27   0.020
 OO4  plan-2  H241  0.020
 OO4  plan-2  H261  0.020
 OO4  plan-2  H281  0.020
 OO4  plan-2  H251  0.020
 OO4  plan-2  H271  0.020
 OO4  plan-3  C06   0.020
 OO4  plan-3  C09   0.020
 OO4  plan-3  N07   0.020
 OO4  plan-3  H071  0.020
 OO4  plan-3  C08   0.020
 OO4  plan-3  O12   0.020
 OO4  plan-4  N29   0.020
 OO4  plan-4  O32   0.020
 OO4  plan-4  O33   0.020
 OO4  plan-4  C30   0.020
 OO4  plan-5  N01   0.020
 OO4  plan-5  O20   0.020
 OO4  plan-5  O21   0.020
 OO4  plan-5  C19   0.020

