# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 10:54:02 2021
#   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  83  43  .  2021-08-05  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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  -0.341  13.1415  -31.3549  -22.7727
 7O2  C2   C  CH2   0  -0.462  14.1355  -32.5017  -22.8645
 7O2  C3   C  CH2   0  -0.508  15.5354  -32.1632  -22.3409
 7O2  C6   C  CR16  0  -0.240  17.2237  -35.4617  -21.5285
 7O2  N11  N  NH2   0  -0.820  12.7451  -31.1207  -21.3856
 7O2  C15  C  CH2   0  -0.756  11.7078  -32.4156  -25.2663
 7O2  C16  C  CH1   0  -0.373  11.5397  -33.9277  -25.4793
 7O2  C17  C  CH2   0  -0.414  11.1291  -34.1848  -26.9339
 7O2  C18  C  CH1   0  -0.445  10.9477  -35.6607  -27.3096
 7O2  C4   C  CR6   0   0.115  16.4101  -33.3795  -22.4511
 7O2  C5   C  CR16  0  -0.303  16.5050  -34.2812  -21.3943
 7O2  C7   C  CR16  0  -0.249  17.8586  -35.7578  -22.7265
 7O2  C8   C  CR16  0  -0.239  17.7830  -34.8593  -23.7827
 7O2  C9   C  CR16  0  -0.299  17.0608  -33.6823  -23.6455
 7O2  P12  P  P     0   1.276  11.5351  -31.7253  -23.5842
 7O2  O13  O  OH1   0  -0.765  11.0084  -32.9807  -22.7020
 7O2  O14  O  O     0  -0.720  10.6395  -30.5274  -23.5696
 7O2  C19  C  CR6   0   0.167  10.0044  -36.4363  -26.4121
 7O2  C20  C  CR16  0  -0.346  10.2025  -37.8087  -26.2608
 7O2  C21  C  CR16  0  -0.223   9.3848  -38.5679  -25.4367
 7O2  C22  C  CR16  0  -0.250   8.3348  -37.9661  -24.7568
 7O2  C23  C  CR16  0  -0.235   8.1050  -36.6088  -24.9243
 7O2  C24  C  CR16  0  -0.331   8.9303  -35.8514  -25.7464
 7O2  C25  C  CR6   0   0.208  10.5314  -35.7784  -28.7619
 7O2  C26  C  CR16  0  -0.339  11.3994  -36.3284  -29.6997
 7O2  C27  C  CR16  0  -0.238  11.0347  -36.4299  -31.0371
 7O2  C28  C  CR16  0  -0.272   9.7911  -35.9785  -31.4545
 7O2  C29  C  CR16  0  -0.238   8.9166  -35.4258  -30.5256
 7O2  C30  C  CR16  0  -0.304   9.2840  -35.3288  -29.1916
 7O2  C31  C  C     0   0.569  12.8252  -34.6736  -25.1608
 7O2  O32  O  O     0  -0.473  13.8289  -34.5521  -25.8446
 7O2  N33  N  NH1   0  -0.655  12.7766  -35.4736  -24.0785
 7O2  C34  C  CH1   0  -0.181  13.9357  -36.1649  -23.5658
 7O2  C35  C  CH2   0  -0.567  13.7259  -36.5196  -22.0825
 7O2  C36  C  CR6   0   0.126  12.4769  -37.3171  -21.8250
 7O2  C37  C  CR16  0  -0.336  11.2955  -36.6771  -21.4528
 7O2  C38  C  CR16  0  -0.227  10.1170  -37.3924  -21.2837
 7O2  C39  C  CR16  0  -0.253  10.1081  -38.7665  -21.4705
 7O2  C40  C  CR16  0  -0.234  11.2832  -39.4193  -21.8201
 7O2  C41  C  CR16  0  -0.294  12.4564  -38.7007  -21.9965
 7O2  C42  C  C     0   0.513  14.3040  -37.4172  -24.3596
 7O2  N43  N  NH2   0  -0.800  13.3330  -37.9483  -25.1131
 7O2  O44  O  O     0  -0.474  15.4249  -37.8908  -24.2665
 7O2  H1   H  HCH1  0   0.263  13.5690  -30.4709  -23.2654
 7O2  H2   H  HCH2  0   0.238  13.7500  -33.3629  -22.3110
 7O2  H3   H  HCH2  0   0.258  14.2463  -32.8112  -23.9045
 7O2  H4   H  HCH2  0   0.251  15.9484  -31.3350  -22.9220
 7O2  H5   H  HCH2  0   0.243  15.4954  -31.8331  -21.3003
 7O2  H7   H  HNH2  0   0.371  13.5440  -31.1789  -20.7679
 7O2  H8   H  HNH2  0   0.368  12.3651  -30.1901  -21.2743
 7O2  H10  H  HCH2  0   0.301  12.6513  -32.0662  -25.6950
 7O2  H11  H  HCH2  0   0.301  10.9232  -31.9024  -25.8279
 7O2  H12  H  HCH1  0   0.273  10.7401  -34.2907  -24.8329
 7O2  H13  H  HCH2  0   0.262  11.8810  -33.7577  -27.6015
 7O2  H14  H  HCH2  0   0.254  10.2065  -33.6320  -27.1301
 7O2  H15  H  HCH1  0   0.257  11.9278  -36.1419  -27.2287
 7O2  H16  H  HCR6  0   0.245  16.0077  -34.0584  -20.4569
 7O2  H17  H  HCR6  0   0.246  18.4121  -36.6811  -22.8360
 7O2  H18  H  HCR6  0   0.249  18.2817  -35.0790  -24.7183
 7O2  H19  H  HCR6  0   0.243  16.9974  -32.9912  -24.4783
 7O2  H20  H  HOH1  0   0.477  11.2001  -32.7917  -21.7663
 7O2  H21  H  HCR6  0   0.263  11.0054  -38.2931  -26.8070
 7O2  H22  H  HCR6  0   0.252   9.5719  -39.6277  -25.3233
 7O2  H23  H  HCR6  0   0.250   7.7022  -38.5511  -24.1027
 7O2  H24  H  HCR6  0   0.254   7.2829  -36.1297  -24.4085
 7O2  H25  H  HCR6  0   0.257   8.7275  -34.7925  -25.8528
 7O2  H26  H  HCR6  0   0.248  12.3737  -36.6829  -29.3834
 7O2  H27  H  HCR6  0   0.255  11.7247  -36.8618  -31.7508
 7O2  H28  H  HCR6  0   0.255   9.5039  -36.0551  -32.4952
 7O2  H29  H  HCR6  0   0.255   7.9446  -35.0694  -30.8414
 7O2  H30  H  HCR6  0   0.249   8.5874  -34.8996  -28.4803
 7O2  H31  H  HNH1  0   0.404  11.9266  -35.4832  -23.5353
 7O2  H32  H  HCH1  0   0.313  14.8068  -35.5061  -23.6251
 7O2  H33  H  HCH2  0   0.281  14.6124  -37.0551  -21.7411
 7O2  H34  H  HCH2  0   0.273  13.6959  -35.5857  -21.5169
 7O2  H35  H  HCR6  0   0.252  11.2962  -35.6047  -21.2861
 7O2  H36  H  HCR6  0   0.252   9.2089  -36.8756  -21.0023
 7O2  H37  H  HCR6  0   0.252   9.1922  -39.3280  -21.3394
 7O2  H38  H  HCR6  0   0.254  11.2863  -40.4932  -21.9557
 7O2  H39  H  HCR6  0   0.249  13.3668  -39.2240  -22.2638
 7O2  H40  H  HNH2  0   0.402  13.4833  -38.8365  -25.5644
 7O2  H41  H  HNH2  0   0.411  12.3841  -37.6196  -25.0494
 7O2  H6   H  HCR6  0   0.251  17.2800  -36.1534  -20.6974

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    1.534  0.020  1.534
 7O2  C18  C19  single    1.516  0.020  1.516
 7O2  C17  C16  single    1.533  0.020  1.533
 7O2  N43  C42  single    1.339  0.020  1.339
 7O2  C19  C24  aromatic  1.392  0.020  1.392
 7O2  C19  C20  aromatic  1.395  0.020  1.395
 7O2  O32  C31  double    1.221  0.020  1.221
 7O2  C24  C23  aromatic  1.390  0.020  1.390
 7O2  C15  C16  single    1.536  0.020  1.536
 7O2  C15  P12  single    1.826  0.020  1.826
 7O2  O44  C42  double    1.220  0.020  1.220
 7O2  C16  C31  single    1.520  0.020  1.520
 7O2  C20  C21  aromatic  1.387  0.020  1.387
 7O2  C42  C34  single    1.528  0.020  1.528
 7O2  C31  N33  single    1.347  0.020  1.347
 7O2  C23  C22  aromatic  1.387  0.020  1.387
 7O2  O14  P12  double    1.496  0.020  1.496
 7O2  C21  C22  aromatic  1.388  0.020  1.388
 7O2  N33  C34  single    1.444  0.020  1.444
 7O2  C34  C35  single    1.540  0.020  1.540
 7O2  P12  O13  single    1.622  0.020  1.622
 7O2  P12  C1   single    1.837  0.020  1.837
 7O2  C41  C40  aromatic  1.387  0.020  1.387
 7O2  C41  C36  aromatic  1.394  0.020  1.394
 7O2  C40  C39  aromatic  1.389  0.020  1.389
 7O2  C1   C2   single    1.520  0.020  1.520
 7O2  C1   N11  single    1.462  0.020  1.462
 7O2  C35  C36  single    1.504  0.020  1.504
 7O2  C2   C3   single    1.532  0.020  1.532
 7O2  C36  C37  aromatic  1.394  0.020  1.394
 7O2  C39  C38  aromatic  1.387  0.020  1.387
 7O2  C9   C8   aromatic  1.388  0.020  1.388
 7O2  C9   C4   aromatic  1.393  0.020  1.393
 7O2  C3   C4   single    1.502  0.020  1.502
 7O2  C8   C7   aromatic  1.389  0.020  1.389
 7O2  C37  C38  aromatic  1.389  0.020  1.389
 7O2  C4   C5   aromatic  1.392  0.020  1.392
 7O2  C7   C6   aromatic  1.388  0.020  1.388
 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  O13  H20  single    0.850  0.020  0.980
 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  107.72  3.000
 7O2  H1   C1   N11  113.71  3.000
 7O2  P12  C1   N11  102.38  3.000
 7O2  H1   C1   C2   108.99  3.000
 7O2  N11  C1   C2   110.82  3.000
 7O2  P12  C1   C2   113.13  3.000
 7O2  H3   C2   H2   107.15  3.000
 7O2  H3   C2   C3   107.20  3.000
 7O2  H2   C2   C3   108.84  3.000
 7O2  H3   C2   C1   109.75  3.000
 7O2  H2   C2   C1   109.44  3.000
 7O2  C3   C2   C1   114.20  3.000
 7O2  H5   C3   H4   106.94  3.000
 7O2  H5   C3   C4   109.63  3.000
 7O2  H4   C3   C4   110.77  3.000
 7O2  H5   C3   C2   111.02  3.000
 7O2  H4   C3   C2   109.32  3.000
 7O2  C4   C3   C2   109.15  3.000
 7O2  H6   C6   C7   120.16  3.000
 7O2  H6   C6   C5   119.73  3.000
 7O2  C7   C6   C5   120.11  3.000
 7O2  H8   N11  H7   106.41  3.000
 7O2  H8   N11  C1   110.73  3.000
 7O2  H7   N11  C1   110.87  3.000
 7O2  H11  C15  H10  105.53  3.000
 7O2  H11  C15  P12  103.17  3.000
 7O2  H10  C15  P12  108.78  3.000
 7O2  H11  C15  C16  108.21  3.000
 7O2  H10  C15  C16  110.76  3.000
 7O2  P12  C15  C16  119.30  3.000
 7O2  H12  C16  C31  109.43  3.000
 7O2  H12  C16  C17  108.07  3.000
 7O2  C31  C16  C17  110.06  3.000
 7O2  H12  C16  C15  109.01  3.000
 7O2  C31  C16  C15  111.19  3.000
 7O2  C17  C16  C15  109.02  3.000
 7O2  H14  C17  H13  105.87  3.000
 7O2  H14  C17  C18  110.05  3.000
 7O2  H13  C17  C18  107.94  3.000
 7O2  H14  C17  C16  108.14  3.000
 7O2  H13  C17  C16  109.26  3.000
 7O2  C18  C17  C16  115.18  3.000
 7O2  H15  C18  C25  106.42  3.000
 7O2  H15  C18  C19  106.77  3.000
 7O2  C25  C18  C19  110.90  3.000
 7O2  H15  C18  C17  107.40  3.000
 7O2  C19  C18  C17  114.90  3.000
 7O2  C25  C18  C17  110.00  3.000
 7O2  C9   C4   C5   118.56  3.000
 7O2  C5   C4   C3   120.55  3.000
 7O2  C9   C4   C3   120.71  3.000
 7O2  H16  C5   C4   119.46  3.000
 7O2  H16  C5   C6   119.71  3.000
 7O2  C4   C5   C6   120.83  3.000
 7O2  H17  C7   C8   120.19  3.000
 7O2  H17  C7   C6   120.23  3.000
 7O2  C8   C7   C6   119.57  3.000
 7O2  H18  C8   C9   119.82  3.000
 7O2  H18  C8   C7   120.05  3.000
 7O2  C9   C8   C7   120.13  3.000
 7O2  H19  C9   C8   119.68  3.000
 7O2  H19  C9   C4   119.52  3.000
 7O2  C8   C9   C4   120.80  3.000
 7O2  O14  P12  O13  114.84  3.000
 7O2  O13  P12  C15  103.83  3.000
 7O2  O14  P12  C15  111.61  3.000
 7O2  O13  P12  C1   101.51  3.000
 7O2  O14  P12  C1   110.96  3.000
 7O2  C15  P12  C1   113.59  3.000
 7O2  H20  O13  P12  107.97  3.000
 7O2  C24  C19  C20  118.10  3.000
 7O2  C20  C19  C18  118.64  3.000
 7O2  C24  C19  C18  123.25  3.000
 7O2  H21  C20  C21  119.40  3.000
 7O2  H21  C20  C19  119.32  3.000
 7O2  C21  C20  C19  121.28  3.000
 7O2  H22  C21  C22  120.27  3.000
 7O2  H22  C21  C20  119.76  3.000
 7O2  C22  C21  C20  119.98  3.000
 7O2  H23  C22  C23  120.36  3.000
 7O2  H23  C22  C21  120.27  3.000
 7O2  C23  C22  C21  119.37  3.000
 7O2  H24  C23  C24  119.46  3.000
 7O2  H24  C23  C22  120.10  3.000
 7O2  C24  C23  C22  120.44  3.000
 7O2  H25  C24  C23  118.66  3.000
 7O2  H25  C24  C19  120.53  3.000
 7O2  C23  C24  C19  120.80  3.000
 7O2  C30  C25  C26  118.56  3.000
 7O2  C30  C25  C18  121.08  3.000
 7O2  C26  C25  C18  120.35  3.000
 7O2  H26  C26  C27  119.52  3.000
 7O2  H26  C26  C25  119.56  3.000
 7O2  C27  C26  C25  120.91  3.000
 7O2  H27  C27  C28  120.18  3.000
 7O2  H27  C27  C26  119.75  3.000
 7O2  C28  C27  C26  120.07  3.000
 7O2  H28  C28  C29  120.24  3.000
 7O2  H28  C28  C27  120.28  3.000
 7O2  C29  C28  C27  119.48  3.000
 7O2  H29  C29  C30  119.69  3.000
 7O2  H29  C29  C28  120.06  3.000
 7O2  C30  C29  C28  120.25  3.000
 7O2  H30  C30  C29  119.25  3.000
 7O2  H30  C30  C25  120.02  3.000
 7O2  C29  C30  C25  120.73  3.000
 7O2  N33  C31  O32  122.62  3.000
 7O2  N33  C31  C16  115.43  3.000
 7O2  O32  C31  C16  121.95  3.000
 7O2  H31  N33  C34  118.73  3.000
 7O2  H31  N33  C31  117.96  3.000
 7O2  C34  N33  C31  122.74  3.000
 7O2  H32  C34  C42  105.87  3.000
 7O2  H32  C34  C35  107.43  3.000
 7O2  C42  C34  C35  110.16  3.000
 7O2  H32  C34  N33  109.38  3.000
 7O2  C35  C34  N33  110.07  3.000
 7O2  C42  C34  N33  113.67  3.000
 7O2  H34  C35  H33  106.27  3.000
 7O2  H34  C35  C36  109.99  3.000
 7O2  H33  C35  C36  111.17  3.000
 7O2  H34  C35  C34  107.79  3.000
 7O2  H33  C35  C34  107.70  3.000
 7O2  C36  C35  C34  113.59  3.000
 7O2  C41  C36  C37  118.41  3.000
 7O2  C37  C36  C35  120.40  3.000
 7O2  C41  C36  C35  121.15  3.000
 7O2  H35  C37  C38  119.39  3.000
 7O2  H35  C37  C36  119.60  3.000
 7O2  C38  C37  C36  121.00  3.000
 7O2  H36  C38  C39  120.19  3.000
 7O2  H36  C38  C37  119.85  3.000
 7O2  C39  C38  C37  119.96  3.000
 7O2  H37  C39  C40  120.17  3.000
 7O2  H37  C39  C38  120.22  3.000
 7O2  C40  C39  C38  119.61  3.000
 7O2  H38  C40  C41  119.71  3.000
 7O2  H38  C40  C39  120.01  3.000
 7O2  C41  C40  C39  120.27  3.000
 7O2  H39  C41  C40  119.46  3.000
 7O2  H39  C41  C36  119.81  3.000
 7O2  C40  C41  C36  120.73  3.000
 7O2  O44  C42  N43  123.71  3.000
 7O2  O44  C42  C34  119.99  3.000
 7O2  N43  C42  C34  116.28  3.000
 7O2  H41  N43  H40  117.20  3.000
 7O2  H41  N43  C42  121.24  3.000
 7O2  H40  N43  C42  119.58  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   180.00   0.0  0
 7O2  CONST_57  H41  N43  C42  C34     0.00   0.0  0
 7O2  Var_01    C26  C25  C18  C19  -120.16  30.0  2
 7O2  Var_02    C25  C18  C19  C20    82.68  30.0  3
 7O2  Var_03    C9   C4   C3   C2     84.22  30.0  2
 7O2  Var_04    C41  C36  C35  C34    83.05  30.0  2
 7O2  Var_05    C4   C3   C2   C1    178.53  30.0  3
 7O2  Var_06    C16  C15  P12  C1    101.50  30.0  2

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
 7O2  chir_05  P12  O14  O13  C1   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
 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

