# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun 14 22:39:53 2020
#   Inital geometry file: a 181 line input string
#   Ligand name: (3~{R})-~{N}-[(2-azanyl-2-adamantyl)methyl]-3-[[6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]pyridin-3-yl]sulfonylamino]-3-phenyl-propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1(CNC(=O)C[C@@H](N[S](=O)(=O)c2ccc(nc2)N3C(=O)CCC3=O)c4ccccc4)C5CC6CC(C5)CC1C6
#
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
 OG5  OG5  (3~{R})-~{N}-[(2-azanyl-2-adamantyl)methyl]-3-[[6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]pyridin-3-yl]sulfonylamino]-3-phenyl-propanamide  ligand  75  40  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_OG5
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
 OG5  N1   N  NH1   0  -0.656  -0.7710   1.5829   1.0842
 OG5  N2   N  NH2   0  -0.806  -3.3974   2.1207   2.1432
 OG5  C3   C  CR16  0  -0.239   4.7639   5.1062   0.0671
 OG5  O3   O  O     0  -0.418   0.3686  -5.5945  -0.9212
 OG5  N4   N  NT    0  -0.645  -0.6778  -3.9560   0.2838
 OG5  C5   C  CR16  0  -0.242   5.7497   3.8463   1.8570
 OG5  C6   C  CR16  0  -0.306   4.7641   2.8790   1.7127
 OG5  C7   C  CH2   0  -0.587   1.4736   2.3784   1.5098
 OG5  C8   C  C     0   0.553   0.4483   1.2611   1.5376
 OG5  C9   C  CH2   0  -0.225  -1.8736   0.6412   1.0448
 OG5  C10  C  CT    0   0.053  -3.2269   1.3482   0.9129
 OG5  C11  C  CH1   0  -0.259  -3.3251   2.1977  -0.3833
 OG5  C12  C  CH2   0  -0.436  -3.1661   1.3195  -1.6301
 OG5  C13  C  CH1   0  -0.234  -4.2749   0.2665  -1.6679
 OG5  C14  C  CH2   0  -0.426  -5.6350   0.9664  -1.7240
 OG5  C15  C  CH1   0  -0.233  -5.8064   1.8427  -0.4811
 OG5  C16  C  CH2   0  -0.436  -4.6912   2.8895  -0.4572
 OG5  C17  C  CH2   0  -0.449  -5.7213   0.9646   0.7714
 OG5  C18  C  CH1   0  -0.212  -4.3470   0.2839   0.8393
 OG5  C19  C  CH2   0  -0.457  -4.2068  -0.5986  -0.4079
 OG5  C20  C  CR6   0  -0.253   1.7233  -0.8913  -0.9930
 OG5  C21  C  CR16  0  -0.047   0.3968  -1.0262  -1.3815
 OG5  C22  C  CR6   0   0.483   0.1626  -2.8942  -0.1231
 OG5  C23  C  C     0   0.555  -0.5051  -5.2566  -0.1656
 OG5  C24  C  CH2   0  -0.591  -1.5811  -6.1058   0.4556
 OG5  C25  C  CH2   0  -0.595  -2.4164  -5.1483   1.2949
 OG5  C26  C  C     0   0.564  -1.7574  -3.8017   1.1448
 OG5  C27  C  CR16  0  -0.309   1.4700  -2.8453   0.3288
 OG5  C28  C  CR16  0  -0.117   2.2750  -1.8140  -0.1216
 OG5  N    N  NC1   0  -0.749   2.2316   1.7679  -0.7166
 OG5  C    C  CH1   0  -0.165   2.6764   1.9800   0.6543
 OG5  O    O  OS    0  -0.640   4.0665   0.1912  -1.2948
 OG5  C1   C  CR6   0   0.183   3.7729   3.0151   0.7463
 OG5  C2   C  CR16  0  -0.307   3.7808   4.1367  -0.0761
 OG5  C4   C  CR16  0  -0.267   5.7511   4.9645   1.0340
 OG5  N3   N  N     0  -0.382  -0.3669  -2.0174  -0.9564
 OG5  O1   O  OS    0  -0.647   2.2446   0.7367  -2.9597
 OG5  O2   O  O     0  -0.484   0.7439   0.1450   1.9390
 OG5  O4   O  O     0  -0.398  -2.0652  -2.7630   1.6635
 OG5  H1   H  HNH1  0   0.398  -0.9123   2.5139   0.7278
 OG5  H2   H  HNH2  0   0.338  -2.6762   2.8287   2.2234
 OG5  H3   H  HNH2  0   0.348  -4.2702   2.6306   2.1351
 OG5  H5   H  HCR6  0   0.257   4.7597   5.9739  -0.5798
 OG5  H6   H  HCR6  0   0.257   6.5184   3.7232   2.6088
 OG5  H7   H  HCR6  0   0.252   4.7682   2.0069   2.3569
 OG5  H8   H  HCH2  0   0.272   1.0563   3.3222   1.1487
 OG5  H9   H  HCH2  0   0.300   1.8153   2.5585   2.5308
 OG5  H10  H  HCH2  0   0.251  -1.7161  -0.0749   0.2404
 OG5  H11  H  HCH2  0   0.250  -1.8771   0.0627   1.9693
 OG5  H12  H  HCH1  0   0.223  -2.5533   2.9772  -0.3865
 OG5  H13  H  HCH2  0   0.230  -3.2161   1.9482  -2.5248
 OG5  H14  H  HCH2  0   0.225  -2.1828   0.8418  -1.6531
 OG5  H15  H  HCH1  0   0.224  -4.1494  -0.3660  -2.5521
 OG5  H16  H  HCH2  0   0.221  -5.7072   1.5789  -2.6292
 OG5  H17  H  HCH2  0   0.222  -6.4382   0.2238  -1.7783
 OG5  H18  H  HCH1  0   0.224  -6.7787   2.3435  -0.5130
 OG5  H19  H  HCH2  0   0.224  -4.8266   3.5881   0.3737
 OG5  H20  H  HCH2  0   0.231  -4.7321   3.4983  -1.3658
 OG5  H21  H  HCH2  0   0.227  -5.9291   1.5478   1.6735
 OG5  H22  H  HCH2  0   0.231  -6.4961   0.1920   0.7361
 OG5  H23  H  HCH1  0   0.224  -4.2879  -0.3390   1.7380
 OG5  H24  H  HCH2  0   0.225  -5.0245  -1.3270  -0.4168
 OG5  H25  H  HCH2  0   0.248  -3.2863  -1.1865  -0.3870
 OG5  H26  H  HCR6  0   0.293  -0.0621  -0.3264  -2.0707
 OG5  H27  H  HCH2  0   0.307  -2.1519  -6.5944  -0.3339
 OG5  H28  H  HCH2  0   0.307  -3.4492  -5.0747   0.9528
 OG5  H29  H  HCR6  0   0.300   1.8507  -3.5889   1.0144
 OG5  H30  H  HCR6  0   0.302   3.3045  -1.7460   0.2010
 OG5  H31  H  HNC1  0   0.422   1.4136   2.2610  -1.0502
 OG5  H32  H  HCH1  0   0.284   3.0590   1.0342   1.0469
 OG5  H33  H  HCR6  0   0.250   3.0244   4.2562  -0.8421
 OG5  H34  H  HCR6  0   0.257   6.5185   5.7197   1.1431
 OG5  H4   H  HCH2  0   0.308  -1.1112  -6.8917   1.0480
 OG5  H35  H  HCH2  0   0.306  -2.4445  -5.4165   2.3509
 OG5  S    S  S     0   1.391   2.6768   0.4768  -1.5990

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
 OG5  O2   C8   double    1.222  0.020  1.222
 OG5  O    S    double    1.451  0.020  1.451
 OG5  C7   C8   single    1.517  0.020  1.517
 OG5  C7   C    single    1.529  0.020  1.529
 OG5  C8   N1   single    1.340  0.020  1.340
 OG5  N    S    single    1.626  0.020  1.626
 OG5  N    C    single    1.457  0.020  1.457
 OG5  S    O1   double    1.451  0.020  1.451
 OG5  S    C20  single    1.774  0.020  1.774
 OG5  C    C1   single    1.511  0.020  1.511
 OG5  N1   C9   single    1.451  0.020  1.451
 OG5  C28  C20  aromatic  1.384  0.020  1.384
 OG5  C28  C27  aromatic  1.384  0.020  1.384
 OG5  C9   C10  single    1.533  0.020  1.533
 OG5  C20  C21  aromatic  1.389  0.020  1.389
 OG5  C2   C1   aromatic  1.391  0.020  1.391
 OG5  C2   C3   aromatic  1.388  0.020  1.388
 OG5  C27  C22  aromatic  1.384  0.020  1.384
 OG5  C1   C6   aromatic  1.391  0.020  1.391
 OG5  N2   C10  single    1.463  0.020  1.463
 OG5  C11  C10  single    1.553  0.020  1.553
 OG5  C11  C12  single    1.533  0.020  1.533
 OG5  C11  C16  single    1.533  0.020  1.533
 OG5  C10  C18  single    1.547  0.020  1.547
 OG5  O4   C26  double    1.201  0.020  1.201
 OG5  C12  C13  single    1.530  0.020  1.530
 OG5  C21  N3   aromatic  1.321  0.020  1.321
 OG5  C3   C4   aromatic  1.389  0.020  1.389
 OG5  C22  N3   aromatic  1.320  0.020  1.320
 OG5  C22  N4   single    1.414  0.020  1.414
 OG5  C6   C5   aromatic  1.388  0.020  1.388
 OG5  C16  C15  single    1.530  0.020  1.530
 OG5  C26  N4   single    1.389  0.020  1.389
 OG5  C26  C25  single    1.507  0.020  1.507
 OG5  C18  C19  single    1.534  0.020  1.534
 OG5  C18  C17  single    1.535  0.020  1.535
 OG5  C13  C19  single    1.530  0.020  1.530
 OG5  C13  C14  single    1.531  0.020  1.531
 OG5  N4   C23  single    1.387  0.020  1.387
 OG5  C4   C5   aromatic  1.388  0.020  1.388
 OG5  C25  C24  single    1.523  0.020  1.523
 OG5  C15  C17  single    1.532  0.020  1.532
 OG5  C15  C14  single    1.530  0.020  1.530
 OG5  C23  C24  single    1.505  0.020  1.505
 OG5  C23  O3   double    1.204  0.020  1.204
 OG5  N1   H1   single    0.860  0.020  1.020
 OG5  N2   H2   single    0.890  0.020  1.040
 OG5  N2   H3   single    0.890  0.020  1.040
 OG5  C3   H5   single    0.930  0.020  1.080
 OG5  C5   H6   single    0.930  0.020  1.080
 OG5  C6   H7   single    0.930  0.020  1.080
 OG5  C7   H8   single    0.970  0.020  1.090
 OG5  C7   H9   single    0.970  0.020  1.090
 OG5  C9   H10  single    0.970  0.020  1.090
 OG5  C9   H11  single    0.970  0.020  1.090
 OG5  C11  H12  single    0.970  0.020  1.090
 OG5  C12  H13  single    0.970  0.020  1.090
 OG5  C12  H14  single    0.970  0.020  1.090
 OG5  C13  H15  single    0.970  0.020  1.090
 OG5  C14  H16  single    0.970  0.020  1.090
 OG5  C14  H17  single    0.970  0.020  1.090
 OG5  C15  H18  single    0.970  0.020  1.090
 OG5  C16  H19  single    0.970  0.020  1.090
 OG5  C16  H20  single    0.970  0.020  1.090
 OG5  C17  H21  single    0.970  0.020  1.090
 OG5  C17  H22  single    0.970  0.020  1.090
 OG5  C18  H23  single    0.970  0.020  1.090
 OG5  C19  H24  single    0.970  0.020  1.090
 OG5  C19  H25  single    0.970  0.020  1.090
 OG5  C21  H26  single    0.930  0.020  1.080
 OG5  C24  H27  single    0.970  0.020  1.090
 OG5  C25  H28  single    0.970  0.020  1.090
 OG5  C27  H29  single    0.930  0.020  1.080
 OG5  C28  H30  single    0.930  0.020  1.080
 OG5  N    H31  single    0.860  0.020  1.020
 OG5  C    H32  single    0.970  0.020  1.090
 OG5  C2   H33  single    0.930  0.020  1.080
 OG5  C4   H34  single    0.930  0.020  1.080
 OG5  C24  H4   single    0.970  0.020  1.090
 OG5  C25  H35  single    0.970  0.020  1.090

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
 OG5  H1   N1   C9   118.95  3.000
 OG5  H1   N1   C8   118.00  3.000
 OG5  C9   N1   C8   123.01  3.000
 OG5  H3   N2   H2   105.22  3.000
 OG5  H3   N2   C10  111.12  3.000
 OG5  H2   N2   C10  110.64  3.000
 OG5  H5   C3   C4   120.04  3.000
 OG5  H5   C3   C2   119.70  3.000
 OG5  C4   C3   C2   120.26  3.000
 OG5  C26  N4   C23  113.68  3.000
 OG5  C23  N4   C22  122.48  3.000
 OG5  C26  N4   C22  123.83  3.000
 OG5  H6   C5   C4   120.17  3.000
 OG5  H6   C5   C6   119.81  3.000
 OG5  C4   C5   C6   120.02  3.000
 OG5  H7   C6   C1   119.62  3.000
 OG5  H7   C6   C5   119.73  3.000
 OG5  C1   C6   C5   120.65  3.000
 OG5  H9   C7   H8   106.62  3.000
 OG5  H9   C7   C    108.67  3.000
 OG5  H8   C7   C    109.90  3.000
 OG5  H9   C7   C8   108.42  3.000
 OG5  H8   C7   C8   112.58  3.000
 OG5  C    C7   C8   110.50  3.000
 OG5  O2   C8   C7   121.01  3.000
 OG5  C7   C8   N1   115.59  3.000
 OG5  O2   C8   N1   123.40  3.000
 OG5  H11  C9   H10  106.14  3.000
 OG5  H11  C9   C10  108.35  3.000
 OG5  H10  C9   C10  111.57  3.000
 OG5  H11  C9   N1   108.89  3.000
 OG5  H10  C9   N1   109.71  3.000
 OG5  C10  C9   N1   111.97  3.000
 OG5  C18  C10  C11  106.91  3.000
 OG5  C18  C10  C9   109.03  3.000
 OG5  C11  C10  C9   112.34  3.000
 OG5  C18  C10  N2   108.60  3.000
 OG5  C11  C10  N2   113.94  3.000
 OG5  C9   C10  N2   105.91  3.000
 OG5  H12  C11  C16  107.83  3.000
 OG5  H12  C11  C12  109.37  3.000
 OG5  C16  C11  C12  108.16  3.000
 OG5  H12  C11  C10  110.29  3.000
 OG5  C16  C11  C10  110.09  3.000
 OG5  C12  C11  C10  111.03  3.000
 OG5  H14  C12  H13  105.95  3.000
 OG5  H14  C12  C13  110.53  3.000
 OG5  H13  C12  C13  110.00  3.000
 OG5  H14  C12  C11  111.13  3.000
 OG5  H13  C12  C11  109.32  3.000
 OG5  C13  C12  C11  109.83  3.000
 OG5  H15  C13  C19  109.48  3.000
 OG5  H15  C13  C14  109.67  3.000
 OG5  C19  C13  C14  109.16  3.000
 OG5  H15  C13  C12  109.56  3.000
 OG5  C14  C13  C12  109.28  3.000
 OG5  C19  C13  C12  109.67  3.000
 OG5  H17  C14  H16  106.85  3.000
 OG5  H17  C14  C15  110.27  3.000
 OG5  H16  C14  C15  110.10  3.000
 OG5  H17  C14  C13  110.08  3.000
 OG5  H16  C14  C13  110.15  3.000
 OG5  C15  C14  C13  109.36  3.000
 OG5  H18  C15  C17  109.60  3.000
 OG5  H18  C15  C16  109.57  3.000
 OG5  C17  C15  C16  109.82  3.000
 OG5  H18  C15  C14  109.75  3.000
 OG5  C17  C15  C14  109.24  3.000
 OG5  C16  C15  C14  108.84  3.000
 OG5  H20  C16  H19  105.71  3.000
 OG5  H20  C16  C15  109.91  3.000
 OG5  H19  C16  C15  111.02  3.000
 OG5  H20  C16  C11  108.92  3.000
 OG5  H19  C16  C11  111.21  3.000
 OG5  C15  C16  C11  109.97  3.000
 OG5  H22  C17  H21  105.57  3.000
 OG5  H22  C17  C18  108.79  3.000
 OG5  H21  C17  C18  111.71  3.000
 OG5  H22  C17  C15  109.81  3.000
 OG5  H21  C17  C15  110.98  3.000
 OG5  C18  C17  C15  109.88  3.000
 OG5  H23  C18  C19  109.58  3.000
 OG5  H23  C18  C17  109.68  3.000
 OG5  C19  C18  C17  107.51  3.000
 OG5  H23  C18  C10  108.26  3.000
 OG5  C17  C18  C10  110.20  3.000
 OG5  C19  C18  C10  111.61  3.000
 OG5  H25  C19  H24  105.74  3.000
 OG5  H25  C19  C18  111.78  3.000
 OG5  H24  C19  C18  108.72  3.000
 OG5  H25  C19  C13  110.95  3.000
 OG5  H24  C19  C13  109.65  3.000
 OG5  C18  C19  C13  109.89  3.000
 OG5  S    C20  C28  120.99  3.000
 OG5  C28  C20  C21  119.48  3.000
 OG5  S    C20  C21  119.52  3.000
 OG5  H26  C21  N3   116.36  3.000
 OG5  H26  C21  C20  121.29  3.000
 OG5  N3   C21  C20  122.34  3.000
 OG5  N3   C22  C27  124.15  3.000
 OG5  N3   C22  N4   116.23  3.000
 OG5  C27  C22  N4   119.61  3.000
 OG5  C24  C23  N4   107.85  3.000
 OG5  C24  C23  O3   128.29  3.000
 OG5  N4   C23  O3   123.86  3.000
 OG5  H4   C24  H27  107.22  3.000
 OG5  H4   C24  C25  112.96  3.000
 OG5  H27  C24  C25  113.19  3.000
 OG5  H4   C24  C23  108.83  3.000
 OG5  H27  C24  C23  109.18  3.000
 OG5  C25  C24  C23  105.36  3.000
 OG5  H35  C25  H28  107.23  3.000
 OG5  H35  C25  C26  109.13  3.000
 OG5  H28  C25  C26  108.83  3.000
 OG5  H35  C25  C24  113.16  3.000
 OG5  H28  C25  C24  112.89  3.000
 OG5  C26  C25  C24  105.49  3.000
 OG5  O4   C26  C25  128.15  3.000
 OG5  C25  C26  N4   107.60  3.000
 OG5  O4   C26  N4   124.24  3.000
 OG5  H29  C27  C28  120.96  3.000
 OG5  H29  C27  C22  121.04  3.000
 OG5  C28  C27  C22  118.01  3.000
 OG5  H30  C28  C27  120.26  3.000
 OG5  H30  C28  C20  121.70  3.000
 OG5  C27  C28  C20  118.04  3.000
 OG5  H31  N    S    115.43  3.000
 OG5  H31  N    C    119.09  3.000
 OG5  S    N    C    122.87  3.000
 OG5  H32  C    C1   108.48  3.000
 OG5  H32  C    N    108.59  3.000
 OG5  C1   C    N    112.26  3.000
 OG5  H32  C    C7   107.45  3.000
 OG5  C1   C    C7   111.00  3.000
 OG5  N    C    C7   108.92  3.000
 OG5  C2   C1   C    121.37  3.000
 OG5  C2   C1   C6   119.06  3.000
 OG5  C    C1   C6   119.50  3.000
 OG5  H33  C2   C1   120.21  3.000
 OG5  H33  C2   C3   119.38  3.000
 OG5  C1   C2   C3   120.41  3.000
 OG5  H34  C4   C5   120.20  3.000
 OG5  H34  C4   C3   120.20  3.000
 OG5  C5   C4   C3   119.60  3.000
 OG5  C22  N3   C21  117.99  3.000
 OG5  O1   S    O    121.14  3.000
 OG5  O1   S    N    106.56  3.000
 OG5  O    S    N    107.75  3.000
 OG5  O1   S    C20  107.35  3.000
 OG5  N    S    C20  106.25  3.000
 OG5  O    S    C20  106.94  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
 OG5  CONST_01  C6   C1   C2   C3      0.00   0.0  0
 OG5  CONST_02  C6   C5   C4   C3      0.00   0.0  0
 OG5  CONST_03  C2   C1   C6   C5      0.00   0.0  0
 OG5  CONST_04  C2   C3   C4   C5      0.00   0.0  0
 OG5  CONST_05  C22  C27  C28  C20     0.00   0.0  0
 OG5  CONST_06  C22  N3   C21  C20     0.00   0.0  0
 OG5  CONST_07  C27  C28  C20  C21     0.00   0.0  0
 OG5  CONST_08  C27  C22  N3   C21     0.00   0.0  0
 OG5  CONST_09  N3   C21  C20  C28     0.00   0.0  0
 OG5  CONST_10  N3   C22  C27  C28     0.00   0.0  0
 OG5  CONST_11  C4   C3   C2   C1      0.00   0.0  0
 OG5  CONST_12  C4   C5   C6   C1      0.00   0.0  0
 OG5  CONST_13  C28  C27  C22  N4    180.00   0.0  0
 OG5  CONST_14  C21  N3   C22  N4    180.00   0.0  0
 OG5  CONST_15  C24  C23  N4   C22   180.00   0.0  0
 OG5  CONST_16  C26  N4   C23  C24     0.00   0.0  0
 OG5  CONST_17  C    C1   C2   C3    180.00   0.0  0
 OG5  CONST_18  C    C1   C6   C5    180.00   0.0  0
 OG5  CONST_19  S    C20  C28  C27   180.00   0.0  0
 OG5  CONST_20  S    C20  C21  N3    180.00   0.0  0
 OG5  CONST_21  C22  N4   C23  O3      0.00   0.0  0
 OG5  CONST_22  C26  N4   C23  O3    180.00   0.0  0
 OG5  CONST_23  H6   C5   C4   C3    180.00   0.0  0
 OG5  CONST_24  H29  C27  C22  N4      0.00   0.0  0
 OG5  CONST_25  H5   C3   C4   C5    180.00   0.0  0
 OG5  CONST_26  H33  C2   C1   C6    180.00   0.0  0
 OG5  CONST_27  H34  C4   C5   C6    180.00   0.0  0
 OG5  CONST_28  H30  C28  C20  C21   180.00   0.0  0
 OG5  CONST_29  H26  C21  N3   C22   180.00   0.0  0
 OG5  CONST_30  H7   C6   C1   C2    180.00   0.0  0
 OG5  CONST_31  C9   N1   C8   C7    180.00   0.0  0
 OG5  CONST_32  O2   C8   N1   C9      0.00   0.0  0
 OG5  CONST_33  H1   N1   C8   C7      0.00   0.0  0
 OG5  Var_01    C24  C25  C26  N4      1.38  30.0  1
 OG5  Var_02    C25  C24  C23  N4      1.10  30.0  1
 OG5  Var_03    C25  C26  N4   C22   178.31  30.0  1
 OG5  Var_04    C27  C22  N4   C23   -70.57  30.0  1
 OG5  Var_05    C26  C25  C24  C23    -1.48  30.0  1
 OG5  Var_06    O    S    C20  C21  -166.90  30.0  2
 OG5  Var_07    C10  C9   N1   C8    161.99  30.0  3
 OG5  Var_08    C    N    S    C20    75.87  30.0  2
 OG5  Var_09    C    C7   C8   N1   -121.22  30.0  1

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
 OG5  chir_01  C10  N2   C11  C18  positiv
 OG5  chir_02  C11  C16  C12  C10  positiv
 OG5  chir_03  C13  C14  C19  C12  positiv
 OG5  chir_04  C15  C14  C17  C16  negativ
 OG5  chir_05  C18  C10  C19  C17  positiv
 OG5  chir_06  C    N    C7   C1   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
 OG5  plan-1  N4   0.020
 OG5  plan-1  C20  0.020
 OG5  plan-1  C21  0.020
 OG5  plan-1  C22  0.020
 OG5  plan-1  C27  0.020
 OG5  plan-1  C28  0.020
 OG5  plan-1  N3   0.020
 OG5  plan-1  H26  0.020
 OG5  plan-1  H29  0.020
 OG5  plan-1  H30  0.020
 OG5  plan-1  S    0.020
 OG5  plan-2  C3   0.020
 OG5  plan-2  C5   0.020
 OG5  plan-2  C6   0.020
 OG5  plan-2  C    0.020
 OG5  plan-2  C1   0.020
 OG5  plan-2  C2   0.020
 OG5  plan-2  C4   0.020
 OG5  plan-2  H5   0.020
 OG5  plan-2  H6   0.020
 OG5  plan-2  H7   0.020
 OG5  plan-2  H33  0.020
 OG5  plan-2  H34  0.020
 OG5  plan-3  N1   0.020
 OG5  plan-3  C7   0.020
 OG5  plan-3  C8   0.020
 OG5  plan-3  C9   0.020
 OG5  plan-3  O2   0.020
 OG5  plan-3  H1   0.020
 OG5  plan-4  N4   0.020
 OG5  plan-4  C25  0.020
 OG5  plan-4  C26  0.020
 OG5  plan-4  O4   0.020
 OG5  plan-5  O3   0.020
 OG5  plan-5  N4   0.020
 OG5  plan-5  C22  0.020
 OG5  plan-5  C23  0.020
 OG5  plan-5  C24  0.020
 OG5  plan-5  C26  0.020

