# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 15 05:07:57 2020
#   Inital geometry file: a 175 line input string
#   Ligand name: (2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-4-methyl-pentanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](N[C@H]1CC[C@@H](CC1)n2cc(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25)C(N)=O
#
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
 OOS  OOS  (2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-4-methyl-pentanamide  ligand  74  38  .  2021-08-17  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_OOS
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
 OOS  C1   C  CR56  0   0.508  -0.0701  -2.9958  -0.0345
 OOS  C2   C  CR56  0  -0.116  -1.4599  -2.9190   0.1269
 OOS  C3   C  CR6   0   0.395  -2.1030  -4.1565   0.3437
 OOS  N4   N  N     0  -0.475  -1.3865  -5.2827   0.3024
 OOS  C5   C  CR16  0   0.040  -0.0742  -5.2009   0.0959
 OOS  N6   N  N     0  -0.463   0.6549  -4.1165  -0.0615
 OOS  N7   N  NR5   0  -0.524   0.4207  -1.7358  -0.1470
 OOS  C8   C  CR15  0  -0.051  -0.6267  -0.8561  -0.0572
 OOS  C9   C  CR5   0  -0.012  -1.8089  -1.5284   0.0999
 OOS  N10  N  NH2   0  -0.824  -3.4197  -4.2705   0.5845
 OOS  C11  C  CR6   0   0.020  -3.1301  -0.8973   0.1575
 OOS  C12  C  CH1   0  -0.094   1.8235  -1.3851  -0.3105
 OOS  C13  C  CH2   0  -0.444   2.0346  -0.4656  -1.5097
 OOS  C14  C  CH2   0  -0.437   3.5098  -0.1171  -1.6768
 OOS  C15  C  CH1   0  -0.067   4.0994   0.4950  -0.4103
 OOS  C16  C  CH2   0  -0.457   3.8710  -0.4418   0.7786
 OOS  C17  C  CH2   0  -0.427   2.3959  -0.7744   0.9654
 OOS  C18  C  CR16  0  -0.345  -4.1914  -1.3718  -0.6149
 OOS  C19  C  CR16  0  -0.302  -5.4309  -0.7498  -0.5927
 OOS  C20  C  CR6   0   0.306  -5.6235   0.3653   0.2069
 OOS  C21  C  CR16  0  -0.288  -4.5825   0.8607   0.9819
 OOS  C22  C  CR16  0  -0.309  -3.3512   0.2278   0.9559
 OOS  O23  O  O2    0  -0.512  -6.8705   0.9296   0.2516
 OOS  N24  N  NH1   0  -0.608   5.4966   0.8345  -0.6261
 OOS  C25  C  C     0   0.519   5.5938   3.2010  -0.0795
 OOS  C26  C  CH1   0  -0.201   6.0454   1.7894   0.3056
 OOS  C27  C  CH2   0  -0.421   7.5777   1.7708   0.2754
 OOS  C28  C  CH1   0  -0.252   8.2349   0.4781   0.7707
 OOS  C29  C  CH3   0  -0.648   9.7506   0.6073   0.6535
 OOS  C30  C  CH3   0  -0.662   7.8367   0.1364   2.2026
 OOS  C31  C  CR6   0   0.353  -7.0297   2.2373  -0.1069
 OOS  C32  C  CR16  0  -0.330  -8.1308   2.8979   0.4265
 OOS  C33  C  CR16  0  -0.247  -8.3802   4.2138   0.0672
 OOS  C34  C  CR16  0  -0.270  -7.5351   4.8780  -0.8133
 OOS  C35  C  CR16  0  -0.246  -6.4389   4.2080  -1.3382
 OOS  C36  C  CR16  0  -0.331  -6.1788   2.8878  -0.9936
 OOS  O37  O  O     0  -0.483   5.4728   3.5588  -1.2396
 OOS  N38  N  NH2   0  -0.801   5.3879   4.0185   0.9656
 OOS  H1   H  HCR6  0   0.245   0.4550  -6.1481   0.0665
 OOS  H2   H  HCR5  0   0.296  -0.4692   0.2071  -0.1477
 OOS  H3   H  HNH2  0   0.397  -3.7765  -5.1671   0.8695
 OOS  H4   H  HNH2  0   0.408  -3.9681  -3.4662   0.8333
 OOS  H5   H  HCH1  0   0.260   2.3397  -2.3289  -0.5026
 OOS  H6   H  HCH2  0   0.251   1.6549  -0.9471  -2.4135
 OOS  H7   H  HCH2  0   0.226   1.4588   0.4567  -1.3793
 OOS  H8   H  HCH2  0   0.218   4.0719  -1.0220  -1.9362
 OOS  H9   H  HCH2  0   0.241   3.6342   0.5802  -2.5076
 OOS  H10  H  HCH1  0   0.223   3.5619   1.4313  -0.2130
 OOS  H11  H  HCH2  0   0.217   4.4358  -1.3666   0.6096
 OOS  H12  H  HCH2  0   0.243   4.2647  -0.0004   1.6974
 OOS  H13  H  HCH2  0   0.227   1.8422   0.1357   1.2210
 OOS  H14  H  HCH2  0   0.246   2.2654  -1.4703   1.7974
 OOS  H15  H  HCR6  0   0.269  -4.0468  -2.2199  -1.2725
 OOS  H16  H  HCR6  0   0.273  -6.2414  -1.1274  -1.2028
 OOS  H17  H  HCR6  0   0.279  -4.7305   1.7262   1.6158
 OOS  H18  H  HCR6  0   0.257  -2.5515   0.6068   1.5795
 OOS  H19  H  HNH1  0   0.345   6.0528  -0.0118  -0.6308
 OOS  H21  H  HCH1  0   0.227   5.7222   1.6055   1.3431
 OOS  H22  H  HCH2  0   0.237   7.9057   1.9747  -0.7487
 OOS  H23  H  HCH2  0   0.231   7.9480   2.5970   0.8920
 OOS  H24  H  HCH1  0   0.219   7.9304  -0.3538   0.1246
 OOS  H25  H  HCH3  0   0.215  10.1224   1.4137   1.2904
 OOS  H26  H  HCH3  0   0.228  10.2501  -0.3133   0.9597
 OOS  H27  H  HCH3  0   0.227  10.0567   0.8262  -0.3710
 OOS  H28  H  HCH3  0   0.229   6.7729  -0.0849   2.2998
 OOS  H29  H  HCH3  0   0.232   8.3820  -0.7400   2.5557
 OOS  H30  H  HCH3  0   0.217   8.0649   0.9635   2.8798
 OOS  H31  H  HCR6  0   0.269  -8.7869   2.3797   1.1147
 OOS  H32  H  HCR6  0   0.261  -9.2383   4.7236   0.4856
 OOS  H33  H  HCR6  0   0.256  -7.7305   5.9055  -1.0889
 OOS  H34  H  HCR6  0   0.262  -5.7758   4.7113  -2.0299
 OOS  H35  H  HCR6  0   0.278  -5.3242   2.3799  -1.4214
 OOS  H36  H  HNH2  0   0.403   5.4894   3.7025   1.9146
 OOS  H37  H  HNH2  0   0.399   5.1933   4.9963   0.8229

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
 OOS  C34  C33  aromatic  1.389  0.020  1.389
 OOS  C34  C35  aromatic  1.388  0.020  1.388
 OOS  C33  C32  aromatic  1.387  0.020  1.387
 OOS  C35  C36  aromatic  1.389  0.020  1.389
 OOS  C32  C31  aromatic  1.390  0.020  1.390
 OOS  C36  C31  aromatic  1.390  0.020  1.390
 OOS  C31  O23  single    1.365  0.020  1.365
 OOS  N10  C3   single    1.343  0.020  1.343
 OOS  O23  C20  single    1.369  0.020  1.369
 OOS  C19  C20  aromatic  1.386  0.020  1.386
 OOS  C19  C18  aromatic  1.387  0.020  1.387
 OOS  C20  C21  aromatic  1.389  0.020  1.389
 OOS  C18  C11  aromatic  1.396  0.020  1.396
 OOS  C3   N4   aromatic  1.335  0.020  1.335
 OOS  C3   C2   aromatic  1.411  0.020  1.411
 OOS  N4   C5   aromatic  1.331  0.020  1.331
 OOS  C21  C22  aromatic  1.385  0.020  1.385
 OOS  C11  C22  aromatic  1.397  0.020  1.397
 OOS  C11  C9   single    1.465  0.020  1.465
 OOS  C2   C9   aromatic  1.434  0.020  1.434
 OOS  C2   C1   aromatic  1.401  0.020  1.401
 OOS  C5   N6   aromatic  1.316  0.020  1.316
 OOS  C9   C8   aromatic  1.369  0.020  1.369
 OOS  C1   N6   aromatic  1.335  0.020  1.335
 OOS  C1   N7   aromatic  1.357  0.020  1.357
 OOS  C8   N7   aromatic  1.371  0.020  1.371
 OOS  N7   C12  single    1.455  0.020  1.455
 OOS  C13  C12  single    1.526  0.020  1.526
 OOS  C13  C14  single    1.525  0.020  1.525
 OOS  C12  C17  single    1.526  0.020  1.526
 OOS  C14  C15  single    1.525  0.020  1.525
 OOS  C17  C16  single    1.524  0.020  1.524
 OOS  C15  C16  single    1.531  0.020  1.531
 OOS  C15  N24  single    1.454  0.020  1.454
 OOS  N24  C26  single    1.443  0.020  1.443
 OOS  O37  C25  double    1.220  0.020  1.220
 OOS  C29  C28  single    1.526  0.020  1.526
 OOS  C28  C27  single    1.532  0.020  1.532
 OOS  C28  C30  single    1.525  0.020  1.525
 OOS  C26  C25  single    1.531  0.020  1.531
 OOS  C26  C27  single    1.533  0.020  1.533
 OOS  C25  N38  single    1.343  0.020  1.343
 OOS  C5   H1   single    0.930  0.020  1.080
 OOS  C8   H2   single    0.930  0.020  1.080
 OOS  N10  H3   single    0.890  0.020  1.040
 OOS  N10  H4   single    0.890  0.020  1.040
 OOS  C12  H5   single    0.970  0.020  1.090
 OOS  C13  H6   single    0.970  0.020  1.090
 OOS  C13  H7   single    0.970  0.020  1.090
 OOS  C14  H8   single    0.970  0.020  1.090
 OOS  C14  H9   single    0.970  0.020  1.090
 OOS  C15  H10  single    0.970  0.020  1.090
 OOS  C16  H11  single    0.970  0.020  1.090
 OOS  C16  H12  single    0.970  0.020  1.090
 OOS  C17  H13  single    0.970  0.020  1.090
 OOS  C17  H14  single    0.970  0.020  1.090
 OOS  C18  H15  single    0.930  0.020  1.080
 OOS  C19  H16  single    0.930  0.020  1.080
 OOS  C21  H17  single    0.930  0.020  1.080
 OOS  C22  H18  single    0.930  0.020  1.080
 OOS  N24  H19  single    0.890  0.020  1.040
 OOS  C26  H21  single    0.970  0.020  1.090
 OOS  C27  H22  single    0.970  0.020  1.090
 OOS  C27  H23  single    0.970  0.020  1.090
 OOS  C28  H24  single    0.970  0.020  1.090
 OOS  C29  H25  single    0.970  0.020  1.090
 OOS  C29  H26  single    0.970  0.020  1.090
 OOS  C29  H27  single    0.970  0.020  1.090
 OOS  C30  H28  single    0.970  0.020  1.090
 OOS  C30  H29  single    0.970  0.020  1.090
 OOS  C30  H30  single    0.970  0.020  1.090
 OOS  C32  H31  single    0.930  0.020  1.080
 OOS  C33  H32  single    0.930  0.020  1.080
 OOS  C34  H33  single    0.930  0.020  1.080
 OOS  C35  H34  single    0.930  0.020  1.080
 OOS  C36  H35  single    0.930  0.020  1.080
 OOS  N38  H36  single    0.860  0.020  1.020
 OOS  N38  H37  single    0.860  0.020  1.020

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
 OOS  N7   C1   N6   125.55  3.000
 OOS  N7   C1   C2   108.51  3.000
 OOS  N6   C1   C2   125.94  3.000
 OOS  C9   C2   C3   137.93  3.000
 OOS  C9   C2   C1   107.00  3.000
 OOS  C3   C2   C1   114.93  3.000
 OOS  N10  C3   N4   117.37  3.000
 OOS  N4   C3   C2   119.36  3.000
 OOS  N10  C3   C2   123.27  3.000
 OOS  C5   N4   C3   118.81  3.000
 OOS  H1   C5   N6   116.46  3.000
 OOS  H1   C5   N4   115.55  3.000
 OOS  N6   C5   N4   127.99  3.000
 OOS  C5   N6   C1   112.85  3.000
 OOS  C12  N7   C8   126.10  3.000
 OOS  C12  N7   C1   125.58  3.000
 OOS  C8   N7   C1   108.31  3.000
 OOS  H2   C8   C9   128.30  3.000
 OOS  H2   C8   N7   121.03  3.000
 OOS  C9   C8   N7   110.62  3.000
 OOS  C11  C9   C8   124.86  3.000
 OOS  C8   C9   C2   105.56  3.000
 OOS  C11  C9   C2   129.52  3.000
 OOS  H4   N10  H3   116.71  3.000
 OOS  H4   N10  C3   120.76  3.000
 OOS  H3   N10  C3   118.30  3.000
 OOS  C22  C11  C18  118.01  3.000
 OOS  C22  C11  C9   120.79  3.000
 OOS  C18  C11  C9   121.16  3.000
 OOS  H5   C12  C17  108.39  3.000
 OOS  H5   C12  C13  108.47  3.000
 OOS  C17  C12  C13  111.35  3.000
 OOS  H5   C12  N7   105.49  3.000
 OOS  C17  C12  N7   111.35  3.000
 OOS  C13  C12  N7   111.53  3.000
 OOS  H7   C13  H6   106.68  3.000
 OOS  H7   C13  C14  109.22  3.000
 OOS  H6   C13  C14  110.27  3.000
 OOS  H7   C13  C12  109.95  3.000
 OOS  H6   C13  C12  109.67  3.000
 OOS  C14  C13  C12  110.96  3.000
 OOS  H9   C14  H8   106.78  3.000
 OOS  H9   C14  C15  109.36  3.000
 OOS  H8   C14  C15  109.23  3.000
 OOS  H9   C14  C13  109.86  3.000
 OOS  H8   C14  C13  109.47  3.000
 OOS  C15  C14  C13  112.00  3.000
 OOS  H10  C15  N24  107.35  3.000
 OOS  H10  C15  C16  108.03  3.000
 OOS  N24  C15  C16  113.68  3.000
 OOS  H10  C15  C14  107.59  3.000
 OOS  N24  C15  C14  109.99  3.000
 OOS  C16  C15  C14  109.98  3.000
 OOS  H12  C16  H11  106.54  3.000
 OOS  H12  C16  C17  109.50  3.000
 OOS  H11  C16  C17  109.48  3.000
 OOS  H12  C16  C15  110.61  3.000
 OOS  H11  C16  C15  108.64  3.000
 OOS  C17  C16  C15  111.92  3.000
 OOS  H14  C17  H13  106.93  3.000
 OOS  H14  C17  C16  110.37  3.000
 OOS  H13  C17  C16  109.67  3.000
 OOS  H14  C17  C12  109.70  3.000
 OOS  H13  C17  C12  109.75  3.000
 OOS  C16  C17  C12  110.36  3.000
 OOS  H15  C18  C19  118.71  3.000
 OOS  H15  C18  C11  120.05  3.000
 OOS  C19  C18  C11  121.21  3.000
 OOS  H16  C19  C20  120.12  3.000
 OOS  H16  C19  C18  120.24  3.000
 OOS  C20  C19  C18  119.63  3.000
 OOS  O23  C20  C21  121.15  3.000
 OOS  C21  C20  C19  120.31  3.000
 OOS  O23  C20  C19  118.49  3.000
 OOS  H17  C21  C22  119.86  3.000
 OOS  H17  C21  C20  120.60  3.000
 OOS  C22  C21  C20  119.53  3.000
 OOS  H18  C22  C21  119.08  3.000
 OOS  H18  C22  C11  119.62  3.000
 OOS  C21  C22  C11  121.30  3.000
 OOS  C31  O23  C20  119.49  3.000
 OOS  H19  N24  C26  110.32  3.000
 OOS  H19  N24  C15  109.47  3.000
 OOS  C26  N24  C15  115.10  3.000
 OOS  N38  C25  O37  123.12  3.000
 OOS  N38  C25  C26  114.25  3.000
 OOS  O37  C25  C26  122.60  3.000
 OOS  H21  C26  C27  108.04  3.000
 OOS  H21  C26  C25  107.71  3.000
 OOS  C27  C26  C25  107.53  3.000
 OOS  H21  C26  N24  112.70  3.000
 OOS  C27  C26  N24  111.07  3.000
 OOS  C25  C26  N24  109.61  3.000
 OOS  H23  C27  H22  106.54  3.000
 OOS  H23  C27  C28  108.02  3.000
 OOS  H22  C27  C28  109.33  3.000
 OOS  H23  C27  C26  108.53  3.000
 OOS  H22  C27  C26  108.41  3.000
 OOS  C28  C27  C26  115.64  3.000
 OOS  H24  C28  C30  108.11  3.000
 OOS  H24  C28  C29  107.15  3.000
 OOS  C30  C28  C29  110.52  3.000
 OOS  H24  C28  C27  109.29  3.000
 OOS  C30  C28  C27  112.36  3.000
 OOS  C29  C28  C27  109.26  3.000
 OOS  H27  C29  H26  107.71  3.000
 OOS  H27  C29  H25  107.68  3.000
 OOS  H26  C29  H25  107.66  3.000
 OOS  H27  C29  C28  111.57  3.000
 OOS  H26  C29  C28  111.21  3.000
 OOS  H25  C29  C28  110.83  3.000
 OOS  H30  C30  H29  107.64  3.000
 OOS  H30  C30  H28  107.57  3.000
 OOS  H29  C30  H28  107.19  3.000
 OOS  H30  C30  C28  110.96  3.000
 OOS  H29  C30  C28  110.70  3.000
 OOS  H28  C30  C28  112.56  3.000
 OOS  C36  C31  C32  120.47  3.000
 OOS  C36  C31  O23  122.97  3.000
 OOS  C32  C31  O23  116.53  3.000
 OOS  H31  C32  C33  120.66  3.000
 OOS  H31  C32  C31  119.75  3.000
 OOS  C33  C32  C31  119.59  3.000
 OOS  H32  C33  C34  120.13  3.000
 OOS  H32  C33  C32  119.30  3.000
 OOS  C34  C33  C32  120.56  3.000
 OOS  H33  C34  C35  120.32  3.000
 OOS  H33  C34  C33  120.38  3.000
 OOS  C35  C34  C33  119.30  3.000
 OOS  H34  C35  C36  119.06  3.000
 OOS  H34  C35  C34  120.08  3.000
 OOS  C36  C35  C34  120.86  3.000
 OOS  H35  C36  C35  119.72  3.000
 OOS  H35  C36  C31  121.05  3.000
 OOS  C35  C36  C31  119.23  3.000
 OOS  H37  N38  H36  117.28  3.000
 OOS  H37  N38  C25  120.70  3.000
 OOS  H36  N38  C25  121.86  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
 OOS  CONST_01  N4   C3   C2   C1      0.00   0.0  0
 OOS  CONST_02  C11  C9   C2   C1    180.00   0.0  0
 OOS  CONST_03  C8   C9   C2   C1      0.00   0.0  0
 OOS  CONST_04  N4   C5   N6   C1      0.00   0.0  0
 OOS  CONST_05  C9   C8   N7   C1      0.00   0.0  0
 OOS  CONST_06  C5   N4   C3   C2      0.00   0.0  0
 OOS  CONST_09  N7   C8   C9   C2      0.00   0.0  0
 OOS  CONST_10  C5   N6   C1   C2      0.00   0.0  0
 OOS  CONST_11  C8   N7   C1   C2      0.00   0.0  0
 OOS  CONST_12  N6   C5   N4   C3      0.00   0.0  0
 OOS  CONST_13  C11  C9   C2   C3      0.00   0.0  0
 OOS  CONST_14  C8   C9   C2   C3    180.00   0.0  0
 OOS  CONST_15  N6   C1   C2   C3      0.00   0.0  0
 OOS  CONST_16  N7   C1   C2   C3    180.00   0.0  0
 OOS  CONST_17  C9   C2   C3   N4    180.00   0.0  0
 OOS  CONST_18  N7   C1   N6   C5    180.00   0.0  0
 OOS  CONST_19  C9   C2   C1   N6    180.00   0.0  0
 OOS  CONST_20  C8   N7   C1   N6    180.00   0.0  0
 OOS  CONST_21  C9   C2   C1   N7      0.00   0.0  0
 OOS  CONST_22  C11  C9   C8   N7    180.00   0.0  0
 OOS  CONST_25  C19  C18  C11  C9    180.00   0.0  0
 OOS  CONST_26  C21  C22  C11  C9    180.00   0.0  0
 OOS  CONST_27  C20  C19  C18  C11     0.00   0.0  0
 OOS  CONST_28  C20  C21  C22  C11     0.00   0.0  0
 OOS  CONST_29  C21  C20  C19  C18     0.00   0.0  0
 OOS  CONST_30  C21  C22  C11  C18     0.00   0.0  0
 OOS  CONST_31  C22  C21  C20  C19     0.00   0.0  0
 OOS  CONST_32  C22  C11  C18  C19     0.00   0.0  0
 OOS  CONST_33  C34  C33  C32  C31     0.00   0.0  0
 OOS  CONST_34  C34  C35  C36  C31     0.00   0.0  0
 OOS  CONST_35  C35  C34  C33  C32     0.00   0.0  0
 OOS  CONST_36  C35  C36  C31  C32     0.00   0.0  0
 OOS  CONST_37  C36  C35  C34  C33     0.00   0.0  0
 OOS  CONST_38  C36  C31  C32  C33     0.00   0.0  0
 OOS  CONST_39  C12  N7   C1   C2    180.00   0.0  0
 OOS  CONST_40  C12  N7   C1   N6      0.00   0.0  0
 OOS  CONST_41  C12  N7   C8   C9    180.00   0.0  0
 OOS  CONST_42  N10  C3   C2   C1    180.00   0.0  0
 OOS  CONST_43  N10  C3   N4   C5    180.00   0.0  0
 OOS  CONST_44  N10  C3   C2   C9      0.00   0.0  0
 OOS  CONST_45  O23  C20  C19  C18   180.00   0.0  0
 OOS  CONST_46  O23  C20  C21  C22   180.00   0.0  0
 OOS  CONST_47  C33  C32  C31  O23   180.00   0.0  0
 OOS  CONST_48  C35  C36  C31  O23   180.00   0.0  0
 OOS  CONST_49  H1   C5   N6   C1    180.00   0.0  0
 OOS  CONST_50  H2   C8   N7   C1    180.00   0.0  0
 OOS  CONST_51  H15  C18  C11  C9      0.00   0.0  0
 OOS  CONST_52  H18  C22  C11  C9      0.00   0.0  0
 OOS  CONST_53  H16  C19  C18  C11   180.00   0.0  0
 OOS  CONST_54  H17  C21  C22  C11   180.00   0.0  0
 OOS  CONST_55  H32  C33  C32  C31   180.00   0.0  0
 OOS  CONST_56  H34  C35  C36  C31   180.00   0.0  0
 OOS  CONST_57  H33  C34  C33  C32   180.00   0.0  0
 OOS  CONST_58  H35  C36  C31  C32   180.00   0.0  0
 OOS  CONST_59  H31  C32  C33  C34   180.00   0.0  0
 OOS  CONST_60  H3   N10  C3   C2    180.00   0.0  0
 OOS  CONST_61  H4   N10  C3   C2      0.00   0.0  0
 OOS  CONST_62  H36  N38  C25  C26     0.00   0.0  0
 OOS  CONST_63  H37  N38  C25  C26   180.00   0.0  0
 OOS  Var_01    C15  C14  C13  C12   -55.42  30.0  1
 OOS  Var_02    C15  C16  C17  C12    56.63  30.0  1
 OOS  Var_03    C32  C31  O23  C20  -155.64  30.0  2
 OOS  Var_04    C29  C28  C27  C26   178.93  30.0  2
 OOS  Var_05    H25  C29  C28  C27    62.64  30.0  3
 OOS  Var_06    H28  C30  C28  C27    64.75  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
 OOS  chir_01  C12  N7   C13  C17  negativ
 OOS  chir_02  C15  N24  C14  C16  negativ
 OOS  chir_03  C26  N24  C27  C25  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
 OOS  plan-1  C9   0.020
 OOS  plan-1  C11  0.020
 OOS  plan-1  C18  0.020
 OOS  plan-1  C19  0.020
 OOS  plan-1  C20  0.020
 OOS  plan-1  C21  0.020
 OOS  plan-1  C22  0.020
 OOS  plan-1  O23  0.020
 OOS  plan-1  H15  0.020
 OOS  plan-1  H16  0.020
 OOS  plan-1  H17  0.020
 OOS  plan-1  H18  0.020
 OOS  plan-2  O23  0.020
 OOS  plan-2  C31  0.020
 OOS  plan-2  C32  0.020
 OOS  plan-2  C33  0.020
 OOS  plan-2  C34  0.020
 OOS  plan-2  C35  0.020
 OOS  plan-2  C36  0.020
 OOS  plan-2  H31  0.020
 OOS  plan-2  H32  0.020
 OOS  plan-2  H33  0.020
 OOS  plan-2  H34  0.020
 OOS  plan-2  H35  0.020
 OOS  plan-3  C1   0.020
 OOS  plan-3  C2   0.020
 OOS  plan-3  C3   0.020
 OOS  plan-3  N4   0.020
 OOS  plan-3  C5   0.020
 OOS  plan-3  N6   0.020
 OOS  plan-3  N7   0.020
 OOS  plan-3  C8   0.020
 OOS  plan-3  C9   0.020
 OOS  plan-3  N10  0.020
 OOS  plan-3  C11  0.020
 OOS  plan-3  C12  0.020
 OOS  plan-3  H1   0.020
 OOS  plan-3  H2   0.020
 OOS  plan-4  C3   0.020
 OOS  plan-4  N10  0.020
 OOS  plan-4  H3   0.020
 OOS  plan-4  H4   0.020
 OOS  plan-5  C25  0.020
 OOS  plan-5  C26  0.020
 OOS  plan-5  O37  0.020
 OOS  plan-5  N38  0.020
 OOS  plan-5  H36  0.020
 OOS  plan-5  H37  0.020

