# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun 14 19:47:03 2020
#   Inital geometry file: a 206 line input string
#   Ligand name: [(2~{S})-2-[[(2~{S})-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]carbamoyl]-4,4-diphenyl-butyl]-[(1~{R})-1-azanyl-3-phenyl-propyl]phosphinic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CCc1ccccc1)[P](O)(=O)C[C@@H](CC(c2ccccc2)c3ccccc3)C(=O)N[C@@H](Cc4ccccc4)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
 7O2  7O2  '[(2~{S})-2-[[(2~{S})-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]carbamoyl]-4,4-diphenyl-butyl]-[(1~{R})-1-azanyl-3-phenyl-propyl]phosphinic acid'  ligand  82  43  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_7O2
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
 7O2  C1   C  CH1    0  -0.327  -2.9245  -1.0305   1.8355
 7O2  C2   C  CH2    0  -0.420  -4.3559  -0.9378   1.3029
 7O2  C3   C  CH2    0  -0.521  -4.6151  -1.7269   0.0173
 7O2  C6   C  CR16   0  -0.240  -7.8656  -0.4999  -1.5183
 7O2  N11  N  NH2    0  -0.804  -2.9096  -0.5876   3.2323
 7O2  C15  C  CH2    0  -0.712  -0.1068  -0.4435   1.5739
 7O2  C16  C  CH1    0  -0.380   1.0252   0.1954   0.7584
 7O2  C17  C  CH2    0  -0.425   1.3461   1.5980   1.2771
 7O2  C18  C  CH1    0  -0.433   2.2915   2.3997   0.3775
 7O2  C4   C  CR6    0   0.144  -6.0595  -1.6540  -0.3888
 7O2  C5   C  CR16   0  -0.313  -6.5231  -0.6029  -1.1788
 7O2  C7   C  CR16   0  -0.277  -8.7731  -1.4526  -1.0722
 7O2  C8   C  CR16   0  -0.240  -8.3249  -2.5063  -0.2861
 7O2  C9   C  CR16   0  -0.315  -6.9809  -2.6025   0.0513
 7O2  P12  P  P      0   1.201  -1.7329  -0.0640   0.7871
 7O2  O13  O  OP    -1  -0.791  -1.6892  -0.6239  -0.6241
 7O2  O14  O  O      0  -0.811  -2.0576   1.4112   0.9808
 7O2  C19  C  CR6    0   0.143   1.8152   2.5476  -1.0547
 7O2  C20  C  CR16   0  -0.321   0.4665   2.6297  -1.3988
 7O2  C21  C  CR16   0  -0.250   0.0841   2.8119  -2.7221
 7O2  C22  C  CR16   0  -0.274   1.0396   2.9074  -3.7247
 7O2  C23  C  CR16   0  -0.245   2.3849   2.8082  -3.3945
 7O2  C24  C  CR16   0  -0.279   2.7638   2.6261  -2.0722
 7O2  C25  C  CR6    0   0.207   2.5748   3.7592   0.9834
 7O2  C26  C  CR16   0  -0.340   3.8632   4.0986   1.3838
 7O2  C27  C  CR16   0  -0.239   4.1333   5.3402   1.9480
 7O2  C28  C  CR16   0  -0.274   3.1120   6.2631   2.1203
 7O2  C29  C  CR16   0  -0.238   1.8205   5.9349   1.7236
 7O2  C30  C  CR16   0  -0.306   1.5566   4.6953   1.1597
 7O2  C31  C  C      0   0.575   2.2617  -0.6811   0.7847
 7O2  O32  O  O      0  -0.491   2.7251  -1.1314   1.8224
 7O2  N33  N  NH1    0  -0.624   2.8032  -0.9165  -0.4279
 7O2  C34  C  CH1    0  -0.204   3.8043  -1.9112  -0.6859
 7O2  C35  C  CH2    0  -0.524   3.1854  -3.1342  -1.4007
 7O2  C36  C  CR6    0   0.151   2.0552  -3.7333  -0.6130
 7O2  C37  C  CR16   0  -0.302   0.7609  -3.2300  -0.7243
 7O2  C38  C  CR16   0  -0.243  -0.2737  -3.7509   0.0406
 7O2  C39  C  CR16   0  -0.277  -0.0308  -4.7930   0.9244
 7O2  C40  C  CR16   0  -0.241   1.2549  -5.3077   1.0402
 7O2  C41  C  CR16   0  -0.310   2.2882  -4.7771   0.2799
 7O2  C42  C  C      0   0.523   4.8994  -1.3284  -1.5747
 7O2  N43  N  NH2    0  -0.799   6.1181  -1.8432  -1.3736
 7O2  O44  O  O      0  -0.474   4.6418  -0.4970  -2.4303
 7O2  H1   H  HCH1   0   0.221  -2.6226  -2.0851   1.8238
 7O2  H2   H  HCH2   0   0.223  -5.0238  -1.3099   2.0867
 7O2  H3   H  HCH2   0   0.217  -4.6234   0.1136   1.1487
 7O2  H4   H  HCH2   0   0.253  -3.9782  -1.3452  -0.7800
 7O2  H5   H  HCH2   0   0.224  -4.3276  -2.7704   0.1786
 7O2  H7   H  HNH2   0   0.346  -2.0117  -0.7995   3.6498
 7O2  H8   H  HNH2   0   0.332  -2.9865   0.4237   3.2530
 7O2  H10  H  HCH2   0   0.258  -0.0053  -1.5307   1.5914
 7O2  H11  H  HCH2   0   0.232  -0.0658  -0.1030   2.6118
 7O2  H12  H  HCH1   0   0.263   0.6852   0.2774  -0.2777
 7O2  H13  H  HCH2   0   0.252   0.4025   2.1284   1.4152
 7O2  H14  H  HCH2   0   0.244   1.7959   1.5189   2.2710
 7O2  H15  H  HCH1   0   0.261   3.2478   1.8674   0.3362
 7O2  H16  H  HCR6   0   0.242  -5.8225   0.1434  -1.5363
 7O2  H17  H  HCR6   0   0.251  -9.8196  -1.3755  -1.3377
 7O2  H18  H  HCR6   0   0.250  -9.0225  -3.2572   0.0632
 7O2  H19  H  HCR6   0   0.242  -6.6407  -3.4347   0.6576
 7O2  H21  H  HCR6   0   0.262  -0.3051   2.5233  -0.6445
 7O2  H22  H  HCR6   0   0.249  -0.9684   2.8719  -2.9689
 7O2  H23  H  HCR6   0   0.250   0.7389   3.0467  -4.7554
 7O2  H24  H  HCR6   0   0.250   3.1408   2.8625  -4.1675
 7O2  H25  H  HCR6   0   0.237   3.8159   2.5410  -1.8270
 7O2  H26  H  HCR6   0   0.247   4.6678   3.3840   1.2551
 7O2  H27  H  HCR6   0   0.253   5.1429   5.5840   2.2532
 7O2  H28  H  HCR6   0   0.253   3.3189   7.2299   2.5608
 7O2  H29  H  HCR6   0   0.253   1.0161   6.6478   1.8521
 7O2  H30  H  HCR6   0   0.246   0.5437   4.4592   0.8551
 7O2  H31  H  HNH1   0   0.393   2.3713  -0.4924  -1.2342
 7O2  H32  H  HCH1   0   0.286   4.2198  -2.2268   0.2720
 7O2  H33  H  HCH2   0   0.262   2.8293  -2.8171  -2.3846
 7O2  H34  H  HCH2   0   0.264   3.9683  -3.8777  -1.5661
 7O2  H35  H  HCR6   0   0.240   0.5473  -2.4143  -1.4035
 7O2  H36  H  HCR6   0   0.255  -1.2610  -3.3161  -0.0488
 7O2  H37  H  HCR6   0   0.250  -0.8359  -5.2015   1.5219
 7O2  H38  H  HCR6   0   0.250   1.4525  -6.1235   1.7240
 7O2  H39  H  HCR6   0   0.243   3.2892  -5.1816   0.3790
 7O2  H40  H  HNH2   0   0.411   6.3040  -2.5014  -0.6365
 7O2  H41  H  HNH2   0   0.404   6.8911  -1.5772  -1.9624
 7O2  H6   H  HCR6   0   0.250  -8.2031   0.3234  -2.1354

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
 7O2  C28  C27  aromatic  1.387  0.020  1.387
 7O2  C28  C29  aromatic  1.390  0.020  1.390
 7O2  C27  C26  aromatic  1.390  0.020  1.390
 7O2  C29  C30  aromatic  1.387  0.020  1.387
 7O2  C26  C25  aromatic  1.391  0.020  1.391
 7O2  C30  C25  aromatic  1.394  0.020  1.394
 7O2  C25  C18  single    1.515  0.020  1.515
 7O2  C18  C17  single    1.532  0.020  1.532
 7O2  C18  C19  single    1.517  0.020  1.517
 7O2  C17  C16  single    1.530  0.020  1.530
 7O2  N43  C42  single    1.338  0.020  1.338
 7O2  C19  C24  aromatic  1.393  0.020  1.393
 7O2  C19  C20  aromatic  1.394  0.020  1.394
 7O2  O32  C31  double    1.222  0.020  1.222
 7O2  C24  C23  aromatic  1.388  0.020  1.388
 7O2  C15  C16  single    1.535  0.020  1.535
 7O2  C15  P12  single    1.846  0.020  1.846
 7O2  O44  C42  double    1.221  0.020  1.221
 7O2  C16  C31  single    1.516  0.020  1.516
 7O2  C20  C21  aromatic  1.389  0.020  1.389
 7O2  C42  C34  single    1.526  0.020  1.526
 7O2  C31  N33  single    1.349  0.020  1.349
 7O2  C23  C22  aromatic  1.389  0.020  1.389
 7O2  O14  P12  deloc     1.523  0.020  1.523
 7O2  C21  C22  aromatic  1.388  0.020  1.388
 7O2  N33  C34  single    1.435  0.020  1.435
 7O2  C34  C35  single    1.546  0.020  1.546
 7O2  P12  O13  deloc     1.519  0.020  1.519
 7O2  P12  C1   single    1.858  0.020  1.858
 7O2  C41  C40  aromatic  1.388  0.020  1.388
 7O2  C41  C36  aromatic  1.393  0.020  1.393
 7O2  C40  C39  aromatic  1.390  0.020  1.390
 7O2  C1   C2   single    1.530  0.020  1.530
 7O2  C1   N11  single    1.465  0.020  1.465
 7O2  C35  C36  single    1.502  0.020  1.502
 7O2  C2   C3   single    1.531  0.020  1.531
 7O2  C36  C37  aromatic  1.393  0.020  1.393
 7O2  C39  C38  aromatic  1.388  0.020  1.388
 7O2  C9   C8   aromatic  1.389  0.020  1.389
 7O2  C9   C4   aromatic  1.394  0.020  1.394
 7O2  C3   C4   single    1.502  0.020  1.502
 7O2  C8   C7   aromatic  1.389  0.020  1.389
 7O2  C37  C38  aromatic  1.388  0.020  1.388
 7O2  C4   C5   aromatic  1.394  0.020  1.394
 7O2  C7   C6   aromatic  1.389  0.020  1.389
 7O2  C5   C6   aromatic  1.389  0.020  1.389
 7O2  C1   H1   single    0.970  0.020  1.090
 7O2  C2   H2   single    0.970  0.020  1.090
 7O2  C2   H3   single    0.970  0.020  1.090
 7O2  C3   H4   single    0.970  0.020  1.090
 7O2  C3   H5   single    0.970  0.020  1.090
 7O2  C6   H6   single    0.930  0.020  1.080
 7O2  N11  H7   single    0.890  0.020  1.040
 7O2  N11  H8   single    0.890  0.020  1.040
 7O2  C15  H10  single    0.970  0.020  1.090
 7O2  C15  H11  single    0.970  0.020  1.090
 7O2  C16  H12  single    0.970  0.020  1.090
 7O2  C17  H13  single    0.970  0.020  1.090
 7O2  C17  H14  single    0.970  0.020  1.090
 7O2  C18  H15  single    0.970  0.020  1.090
 7O2  C5   H16  single    0.930  0.020  1.080
 7O2  C7   H17  single    0.930  0.020  1.080
 7O2  C8   H18  single    0.930  0.020  1.080
 7O2  C9   H19  single    0.930  0.020  1.080
 7O2  C20  H21  single    0.930  0.020  1.080
 7O2  C21  H22  single    0.930  0.020  1.080
 7O2  C22  H23  single    0.930  0.020  1.080
 7O2  C23  H24  single    0.930  0.020  1.080
 7O2  C24  H25  single    0.930  0.020  1.080
 7O2  C26  H26  single    0.930  0.020  1.080
 7O2  C27  H27  single    0.930  0.020  1.080
 7O2  C28  H28  single    0.930  0.020  1.080
 7O2  C29  H29  single    0.930  0.020  1.080
 7O2  C30  H30  single    0.930  0.020  1.080
 7O2  N33  H31  single    0.860  0.020  1.020
 7O2  C34  H32  single    0.970  0.020  1.090
 7O2  C35  H33  single    0.970  0.020  1.090
 7O2  C35  H34  single    0.970  0.020  1.090
 7O2  C37  H35  single    0.930  0.020  1.080
 7O2  C38  H36  single    0.930  0.020  1.080
 7O2  C39  H37  single    0.930  0.020  1.080
 7O2  C40  H38  single    0.930  0.020  1.080
 7O2  C41  H39  single    0.930  0.020  1.080
 7O2  N43  H40  single    0.860  0.020  1.020
 7O2  N43  H41  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
 7O2  H1   C1   P12  108.51  3.000
 7O2  H1   C1   N11  107.33  3.000
 7O2  P12  C1   N11  111.97  3.000
 7O2  H1   C1   C2   108.18  3.000
 7O2  N11  C1   C2   108.85  3.000
 7O2  P12  C1   C2   111.84  3.000
 7O2  H3   C2   H2   106.14  3.000
 7O2  H3   C2   C3   109.58  3.000
 7O2  H2   C2   C3   108.83  3.000
 7O2  H3   C2   C1   109.60  3.000
 7O2  H2   C2   C1   107.50  3.000
 7O2  C3   C2   C1   114.81  3.000
 7O2  H5   C3   H4   106.76  3.000
 7O2  H5   C3   C4   109.80  3.000
 7O2  H4   C3   C4   110.32  3.000
 7O2  H5   C3   C2   108.86  3.000
 7O2  H4   C3   C2   109.58  3.000
 7O2  C4   C3   C2   111.40  3.000
 7O2  H6   C6   C7   120.05  3.000
 7O2  H6   C6   C5   119.81  3.000
 7O2  C7   C6   C5   120.14  3.000
 7O2  H8   N11  H7   105.51  3.000
 7O2  H8   N11  C1   108.67  3.000
 7O2  H7   N11  C1   109.81  3.000
 7O2  H11  C15  H10  106.95  3.000
 7O2  H11  C15  P12  111.94  3.000
 7O2  H10  C15  P12  107.06  3.000
 7O2  H11  C15  C16  110.32  3.000
 7O2  H10  C15  C16  110.76  3.000
 7O2  P12  C15  C16  109.74  3.000
 7O2  H12  C16  C31  108.26  3.000
 7O2  H12  C16  C17  108.54  3.000
 7O2  C31  C16  C17  110.68  3.000
 7O2  H12  C16  C15  107.78  3.000
 7O2  C31  C16  C15  110.59  3.000
 7O2  C17  C16  C15  110.88  3.000
 7O2  H14  C17  H13  106.00  3.000
 7O2  H14  C17  C18  108.53  3.000
 7O2  H13  C17  C18  110.71  3.000
 7O2  H14  C17  C16  109.16  3.000
 7O2  H13  C17  C16  107.89  3.000
 7O2  C18  C17  C16  114.22  3.000
 7O2  H15  C18  C25  106.73  3.000
 7O2  H15  C18  C19  106.62  3.000
 7O2  C25  C18  C19  110.42  3.000
 7O2  H15  C18  C17  107.86  3.000
 7O2  C19  C18  C17  114.32  3.000
 7O2  C25  C18  C17  110.50  3.000
 7O2  C9   C4   C5   118.18  3.000
 7O2  C5   C4   C3   120.63  3.000
 7O2  C9   C4   C3   121.15  3.000
 7O2  H16  C5   C4   119.40  3.000
 7O2  H16  C5   C6   119.54  3.000
 7O2  C4   C5   C6   121.06  3.000
 7O2  H17  C7   C8   120.32  3.000
 7O2  H17  C7   C6   120.25  3.000
 7O2  C8   C7   C6   119.42  3.000
 7O2  H18  C8   C9   119.80  3.000
 7O2  H18  C8   C7   120.06  3.000
 7O2  C9   C8   C7   120.15  3.000
 7O2  H19  C9   C8   119.51  3.000
 7O2  H19  C9   C4   119.43  3.000
 7O2  C8   C9   C4   121.06  3.000
 7O2  O14  P12  O13  118.78  3.000
 7O2  O13  P12  C15  107.15  3.000
 7O2  O14  P12  C15  109.44  3.000
 7O2  O13  P12  C1   110.54  3.000
 7O2  O14  P12  C1   107.17  3.000
 7O2  C15  P12  C1   102.56  3.000
 7O2  C24  C19  C20  118.36  3.000
 7O2  C20  C19  C18  122.86  3.000
 7O2  C24  C19  C18  118.77  3.000
 7O2  H21  C20  C21  118.66  3.000
 7O2  H21  C20  C19  120.72  3.000
 7O2  C21  C20  C19  120.59  3.000
 7O2  H22  C21  C22  120.04  3.000
 7O2  H22  C21  C20  119.46  3.000
 7O2  C22  C21  C20  120.50  3.000
 7O2  H23  C22  C23  120.30  3.000
 7O2  H23  C22  C21  120.35  3.000
 7O2  C23  C22  C21  119.34  3.000
 7O2  H24  C23  C24  119.76  3.000
 7O2  H24  C23  C22  120.21  3.000
 7O2  C24  C23  C22  120.03  3.000
 7O2  H25  C24  C23  119.41  3.000
 7O2  H25  C24  C19  119.43  3.000
 7O2  C23  C24  C19  121.16  3.000
 7O2  C30  C25  C26  118.43  3.000
 7O2  C30  C25  C18  121.10  3.000
 7O2  C26  C25  C18  120.48  3.000
 7O2  H26  C26  C27  119.53  3.000
 7O2  H26  C26  C25  119.50  3.000
 7O2  C27  C26  C25  120.97  3.000
 7O2  H27  C27  C28  120.12  3.000
 7O2  H27  C27  C26  119.78  3.000
 7O2  C28  C27  C26  120.10  3.000
 7O2  H28  C28  C29  120.30  3.000
 7O2  H28  C28  C27  120.27  3.000
 7O2  C29  C28  C27  119.43  3.000
 7O2  H29  C29  C30  119.70  3.000
 7O2  H29  C29  C28  120.06  3.000
 7O2  C30  C29  C28  120.24  3.000
 7O2  H30  C30  C29  119.13  3.000
 7O2  H30  C30  C25  120.04  3.000
 7O2  C29  C30  C25  120.83  3.000
 7O2  N33  C31  O32  123.14  3.000
 7O2  N33  C31  C16  114.38  3.000
 7O2  O32  C31  C16  122.48  3.000
 7O2  H31  N33  C34  116.54  3.000
 7O2  H31  N33  C31  118.27  3.000
 7O2  C34  N33  C31  124.25  3.000
 7O2  H32  C34  C42  110.40  3.000
 7O2  H32  C34  C35  109.24  3.000
 7O2  C42  C34  C35  108.67  3.000
 7O2  H32  C34  N33  107.97  3.000
 7O2  C35  C34  N33  110.63  3.000
 7O2  C42  C34  N33  109.92  3.000
 7O2  H34  C35  H33  107.13  3.000
 7O2  H34  C35  C36  110.32  3.000
 7O2  H33  C35  C36  110.03  3.000
 7O2  H34  C35  C34  108.76  3.000
 7O2  H33  C35  C34  108.48  3.000
 7O2  C36  C35  C34  111.98  3.000
 7O2  C41  C36  C37  118.50  3.000
 7O2  C37  C36  C35  120.86  3.000
 7O2  C41  C36  C35  120.60  3.000
 7O2  H35  C37  C38  118.78  3.000
 7O2  H35  C37  C36  120.36  3.000
 7O2  C38  C37  C36  120.86  3.000
 7O2  H36  C38  C39  120.92  3.000
 7O2  H36  C38  C37  118.92  3.000
 7O2  C39  C38  C37  120.15  3.000
 7O2  H37  C39  C40  120.15  3.000
 7O2  H37  C39  C38  120.31  3.000
 7O2  C40  C39  C38  119.54  3.000
 7O2  H38  C40  C41  119.87  3.000
 7O2  H38  C40  C39  120.04  3.000
 7O2  C41  C40  C39  120.10  3.000
 7O2  H39  C41  C40  119.64  3.000
 7O2  H39  C41  C36  119.50  3.000
 7O2  C40  C41  C36  120.86  3.000
 7O2  O44  C42  N43  124.03  3.000
 7O2  O44  C42  C34  121.13  3.000
 7O2  N43  C42  C34  114.78  3.000
 7O2  H41  N43  H40  117.35  3.000
 7O2  H41  N43  C42  120.62  3.000
 7O2  H40  N43  C42  122.03  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
 7O2  CONST_01  C9   C8   C7   C6      0.00   0.0  0
 7O2  CONST_02  C9   C4   C5   C6      0.00   0.0  0
 7O2  CONST_03  C7   C8   C9   C4      0.00   0.0  0
 7O2  CONST_04  C7   C6   C5   C4      0.00   0.0  0
 7O2  CONST_05  C8   C9   C4   C5      0.00   0.0  0
 7O2  CONST_06  C8   C7   C6   C5      0.00   0.0  0
 7O2  CONST_07  C22  C23  C24  C19     0.00   0.0  0
 7O2  CONST_08  C22  C21  C20  C19     0.00   0.0  0
 7O2  CONST_09  C23  C24  C19  C20     0.00   0.0  0
 7O2  CONST_10  C23  C22  C21  C20     0.00   0.0  0
 7O2  CONST_11  C24  C19  C20  C21     0.00   0.0  0
 7O2  CONST_12  C24  C23  C22  C21     0.00   0.0  0
 7O2  CONST_13  C28  C27  C26  C25     0.00   0.0  0
 7O2  CONST_14  C28  C29  C30  C25     0.00   0.0  0
 7O2  CONST_15  C29  C28  C27  C26     0.00   0.0  0
 7O2  CONST_16  C29  C30  C25  C26     0.00   0.0  0
 7O2  CONST_17  C30  C29  C28  C27     0.00   0.0  0
 7O2  CONST_18  C30  C25  C26  C27     0.00   0.0  0
 7O2  CONST_19  C39  C40  C41  C36     0.00   0.0  0
 7O2  CONST_20  C39  C38  C37  C36     0.00   0.0  0
 7O2  CONST_21  C40  C41  C36  C37     0.00   0.0  0
 7O2  CONST_22  C40  C39  C38  C37     0.00   0.0  0
 7O2  CONST_23  C41  C40  C39  C38     0.00   0.0  0
 7O2  CONST_24  C41  C36  C37  C38     0.00   0.0  0
 7O2  CONST_25  C8   C9   C4   C3    180.00   0.0  0
 7O2  CONST_26  C6   C5   C4   C3    180.00   0.0  0
 7O2  CONST_27  C27  C26  C25  C18   180.00   0.0  0
 7O2  CONST_28  C29  C30  C25  C18   180.00   0.0  0
 7O2  CONST_29  C23  C24  C19  C18   180.00   0.0  0
 7O2  CONST_30  C21  C20  C19  C18   180.00   0.0  0
 7O2  CONST_31  C40  C41  C36  C35   180.00   0.0  0
 7O2  CONST_32  C38  C37  C36  C35   180.00   0.0  0
 7O2  CONST_33  H18  C8   C7   C6    180.00   0.0  0
 7O2  CONST_34  H6   C6   C5   C4    180.00   0.0  0
 7O2  CONST_35  H19  C9   C4   C5    180.00   0.0  0
 7O2  CONST_36  H17  C7   C6   C5    180.00   0.0  0
 7O2  CONST_37  H16  C5   C6   C7    180.00   0.0  0
 7O2  CONST_38  H24  C23  C24  C19   180.00   0.0  0
 7O2  CONST_39  H22  C21  C20  C19   180.00   0.0  0
 7O2  CONST_40  H25  C24  C19  C20   180.00   0.0  0
 7O2  CONST_41  H23  C22  C21  C20   180.00   0.0  0
 7O2  CONST_42  H21  C20  C21  C22   180.00   0.0  0
 7O2  CONST_43  H27  C27  C26  C25   180.00   0.0  0
 7O2  CONST_44  H29  C29  C30  C25   180.00   0.0  0
 7O2  CONST_45  H28  C28  C27  C26   180.00   0.0  0
 7O2  CONST_46  H30  C30  C25  C26   180.00   0.0  0
 7O2  CONST_47  H26  C26  C27  C28   180.00   0.0  0
 7O2  CONST_48  H38  C40  C41  C36   180.00   0.0  0
 7O2  CONST_49  H36  C38  C37  C36   180.00   0.0  0
 7O2  CONST_50  H39  C41  C36  C37   180.00   0.0  0
 7O2  CONST_51  H37  C39  C38  C37   180.00   0.0  0
 7O2  CONST_52  H35  C37  C38  C39   180.00   0.0  0
 7O2  CONST_53  C34  N33  C31  C16   180.00   0.0  0
 7O2  CONST_54  C34  N33  C31  O32     0.00   0.0  0
 7O2  CONST_55  H31  N33  C31  C16     0.00   0.0  0
 7O2  CONST_56  H40  N43  C42  C34     0.00   0.0  0
 7O2  CONST_57  H41  N43  C42  C34   180.00   0.0  0
 7O2  Var_01    C26  C25  C18  C19  -116.62  30.0  3
 7O2  Var_02    C25  C18  C19  C20   -92.73  30.0  2
 7O2  Var_03    C9   C4   C3   C2    -90.63  30.0  2
 7O2  Var_04    C41  C36  C35  C34   -92.80  30.0  2
 7O2  Var_05    C4   C3   C2   C1    176.40  30.0  3
 7O2  Var_06    C16  C15  P12  C1    175.58  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
 7O2  chir_01  C1   P12  C2   N11  positiv
 7O2  chir_02  C16  C17  C15  C31  positiv
 7O2  chir_04  C34  C42  N33  C35  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
 7O2  plan-1  C3   0.020
 7O2  plan-1  C6   0.020
 7O2  plan-1  C4   0.020
 7O2  plan-1  C5   0.020
 7O2  plan-1  C7   0.020
 7O2  plan-1  C8   0.020
 7O2  plan-1  C9   0.020
 7O2  plan-1  H16  0.020
 7O2  plan-1  H17  0.020
 7O2  plan-1  H18  0.020
 7O2  plan-1  H19  0.020
 7O2  plan-1  H6   0.020
 7O2  plan-2  C18  0.020
 7O2  plan-2  C19  0.020
 7O2  plan-2  C20  0.020
 7O2  plan-2  C21  0.020
 7O2  plan-2  C22  0.020
 7O2  plan-2  C23  0.020
 7O2  plan-2  C24  0.020
 7O2  plan-2  H21  0.020
 7O2  plan-2  H22  0.020
 7O2  plan-2  H23  0.020
 7O2  plan-2  H24  0.020
 7O2  plan-2  H25  0.020
 7O2  plan-3  C18  0.020
 7O2  plan-3  C25  0.020
 7O2  plan-3  C26  0.020
 7O2  plan-3  C27  0.020
 7O2  plan-3  C28  0.020
 7O2  plan-3  C29  0.020
 7O2  plan-3  C30  0.020
 7O2  plan-3  H26  0.020
 7O2  plan-3  H27  0.020
 7O2  plan-3  H28  0.020
 7O2  plan-3  H29  0.020
 7O2  plan-3  H30  0.020
 7O2  plan-4  C35  0.020
 7O2  plan-4  C36  0.020
 7O2  plan-4  C37  0.020
 7O2  plan-4  C38  0.020
 7O2  plan-4  C39  0.020
 7O2  plan-4  C40  0.020
 7O2  plan-4  C41  0.020
 7O2  plan-4  H35  0.020
 7O2  plan-4  H36  0.020
 7O2  plan-4  H37  0.020
 7O2  plan-4  H38  0.020
 7O2  plan-4  H39  0.020
 7O2  plan-5  C16  0.020
 7O2  plan-5  C31  0.020
 7O2  plan-5  O32  0.020
 7O2  plan-5  N33  0.020
 7O2  plan-5  C34  0.020
 7O2  plan-5  H31  0.020
 7O2  plan-6  C34  0.020
 7O2  plan-6  C42  0.020
 7O2  plan-6  N43  0.020
 7O2  plan-6  O44  0.020
 7O2  plan-6  H40  0.020
 7O2  plan-6  H41  0.020

