# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 22:44:58 2020
#   Inital geometry file: a 195 line input string
#   Ligand name: N-[(1S)-1-benzyl-2-hydroxyethyl]-N~2~-[(2S)-3-(tert-butylsulfonyl)-2-(naphthalen-1-ylmethyl)propanoyl]-L-valinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)C[S](=O)(=O)C(C)(C)C)C(=O)N[C@H](CO)Cc3ccccc3
#
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
 HYB  HYB  N-[(1S)-1-benzyl-2-hydroxyethyl]-N~2~-[(2S)-3-(tert-butylsulfonyl)-2-(naphthalen-1-ylmethyl)propanoyl]-L-valinamide  ligand  82  40  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HYB
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
 HYB  S1    S  S     0   1.226   1.5258  -0.6271  -4.9826
 HYB  O2    O  OS    0  -0.681   0.3339  -1.1663  -5.6480
 HYB  O3    O  OS    0  -0.676   1.6620   0.8327  -4.9202
 HYB  C4    C  CR16  0  -0.340  -2.4524   3.2787  -0.9295
 HYB  C5    C  CR16  0  -0.247  -1.8298   3.2855  -2.1464
 HYB  C6    C  CR16  0  -0.320  -1.2780   2.0970  -2.6553
 HYB  C7    C  CR6   0   0.095  -1.3380   0.9114  -1.9614
 HYB  C8    C  CR66  0   0.099  -1.9683   0.8855  -0.6851
 HYB  C9    C  CR66  0   0.138  -2.5331   2.0877  -0.1751
 HYB  C10   C  CR16  0  -0.311  -3.1676   2.0766   1.0884
 HYB  C11   C  CR16  0  -0.248  -3.2339   0.9334   1.8302
 HYB  C12   C  CR16  0  -0.243  -2.6655  -0.2585   1.3394
 HYB  C13   C  CR16  0  -0.338  -2.0595  -0.2827   0.1135
 HYB  C15   C  CH2   0  -0.161   0.5005   2.2618   4.9505
 HYB  N16   N  NH1   0  -0.635   0.2340   0.3304   3.4528
 HYB  C17   C  CH1   0  -0.080  -0.4176   1.1535   4.4508
 HYB  C18   C  CH2   0  -0.568  -0.9038   0.2612   5.5994
 HYB  C19   C  CR6   0   0.169  -1.9119  -0.7665   5.1661
 HYB  C20   C  CR16  0  -0.326  -1.5288  -2.0625   4.8291
 HYB  C21   C  CR16  0  -0.239  -2.4637  -2.9946   4.3975
 HYB  C22   C  CR16  0  -0.275  -3.8038  -2.6450   4.3014
 HYB  C23   C  CR16  0  -0.237  -4.2008  -1.3593   4.6468
 HYB  C24   C  CR16  0  -0.313  -3.2613  -0.4326   5.0761
 HYB  N25   N  NH1   0  -0.621   1.2844   0.0364   0.0197
 HYB  C26   C  CH1   0  -0.226   1.3741  -0.2615   1.4254
 HYB  C27   C  C     0   0.598   0.5182   0.7339   2.2066
 HYB  O28   O  O     0  -0.474   0.1812   1.8090   1.7397
 HYB  C29   C  CH1   0  -0.221   2.8288  -0.2424   1.9522
 HYB  C30   C  CH3   0  -0.656   3.6914  -1.2595   1.2144
 HYB  C31   C  CH3   0  -0.670   3.4535   1.1467   1.8900
 HYB  C32   C  C     0   0.594   1.0592  -0.8983  -0.9144
 HYB  O33   O  O     0  -0.491   1.0145  -2.0980  -0.6827
 HYB  C34   C  CH1   0  -0.371   0.8236  -0.3638  -2.3202
 HYB  C35   C  CH2   0  -0.558  -0.6951  -0.2948  -2.5947
 HYB  C36   C  CH2   0  -0.616   1.5757  -1.2696  -3.2934
 HYB  C37   C  CH3   0  -0.643   2.8548  -0.9046  -7.2915
 HYB  C38   C  CT    0  -0.277   2.9969  -1.3130  -5.8259
 HYB  C39   C  CH3   0  -0.646   4.2557  -0.7063  -5.2183
 HYB  C40   C  CH3   0  -0.654   2.9765  -2.8310  -5.6800
 HYB  H4    H  HCR6  0   0.250  -2.8852   4.1869  -0.5271
 HYB  H5    H  HCR6  0   0.253  -1.7611   4.1978  -2.7245
 HYB  H6    H  HCR6  0   0.245  -0.7852   2.1124  -3.6213
 HYB  H10   H  HCR6  0   0.247  -3.5962   2.9984   1.4640
 HYB  H11   H  HCR6  0   0.252  -3.7176   0.9356   2.7970
 HYB  H12   H  HCR6  0   0.255  -2.7113  -1.1562   1.9437
 HYB  H13   H  HCR6  0   0.239  -1.6393  -1.2147  -0.2397
 HYB  HO4   H  HOH1  0   0.457   2.2765   2.3811   5.7160
 HYB  H152  H  HCH2  0   0.202  -0.0608   2.8746   5.6697
 HYB  HN6   H  HNH1  0   0.396   0.6056  -0.5561   3.7526
 HYB  H17   H  HCH1  0   0.266  -1.2846   1.6313   3.9860
 HYB  H181  H  HCH2  0   0.261  -0.0459  -0.2249   6.0701
 HYB  H182  H  HCH2  0   0.262  -1.3476   0.9111   6.3566
 HYB  H20   H  HCR6  0   0.246  -0.4895  -2.3588   4.9192
 HYB  H21   H  HCR6  0   0.254  -2.1451  -3.9967   4.1403
 HYB  H22   H  HCR6  0   0.253  -4.5351  -3.3713   3.9704
 HYB  H23   H  HCR6  0   0.254  -5.2445  -1.0780   4.5859
 HYB  H24   H  HCR6  0   0.251  -3.5820   0.5664   5.3503
 HYB  HN5   H  HNH1  0   0.398   1.1982   1.0078  -0.2396
 HYB  H26   H  HCH1  0   0.281   0.9775  -1.2683   1.5783
 HYB  H29   H  HCH1  0   0.232   2.7784  -0.5474   3.0023
 HYB  H301  H  HCH3  0   0.234   4.6765  -1.3223   1.6785
 HYB  H302  H  HCH3  0   0.231   3.2500  -2.2563   1.2313
 HYB  H303  H  HCH3  0   0.219   3.8411  -0.9735   0.1718
 HYB  H311  H  HCH3  0   0.220   3.4637   1.5323   0.8683
 HYB  H312  H  HCH3  0   0.237   2.9317   1.8670   2.5208
 HYB  H313  H  HCH3  0   0.235   4.4882   1.1076   2.2322
 HYB  H34   H  HCH1  0   0.293   1.2345   0.6446  -2.4033
 HYB  H351  H  HCH2  0   0.279  -0.8566  -0.2197  -3.6691
 HYB  H352  H  HCH2  0   0.270  -1.1652  -1.2320  -2.2924
 HYB  H361  H  HCH2  0   0.312   2.6266  -1.3338  -3.0049
 HYB  H362  H  HCH2  0   0.312   1.1680  -2.2792  -3.3217
 HYB  H371  H  HCH3  0   0.260   3.7409  -1.2463  -7.8271
 HYB  H372  H  HCH3  0   0.255   1.9843  -1.3601  -7.7611
 HYB  H373  H  HCH3  0   0.251   2.7940   0.1770  -7.4112
 HYB  H391  H  HCH3  0   0.256   4.2954   0.3733  -5.3518
 HYB  H392  H  HCH3  0   0.248   4.3640  -0.9277  -4.1563
 HYB  H393  H  HCH3  0   0.260   5.1202  -1.1378  -5.7240
 HYB  H401  H  HCH3  0   0.255   2.0487  -3.2665  -6.0500
 HYB  H402  H  HCH3  0   0.263   3.7954  -3.2448  -6.2697
 HYB  H403  H  HCH3  0   0.254   3.1261  -3.1545  -4.6494
 HYB  H151  H  HCH2  0   0.218   0.7597   2.9138   4.1091
 HYB  O14   O  OH1   0  -0.671   1.6446   1.6820   5.5297

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
 HYB  S1   O2    double    1.468  0.020  1.468
 HYB  S1   O3    double    1.467  0.020  1.467
 HYB  S1   C36   single    1.808  0.020  1.808
 HYB  S1   C38   single    1.829  0.020  1.829
 HYB  C4   C5    aromatic  1.367  0.020  1.367
 HYB  C4   C9    aromatic  1.412  0.020  1.412
 HYB  C4   H4    single    0.930  0.020  1.080
 HYB  C5   C6    aromatic  1.406  0.020  1.406
 HYB  C5   H5    single    0.930  0.020  1.080
 HYB  C6   C7    aromatic  1.375  0.020  1.375
 HYB  C6   H6    single    0.930  0.020  1.080
 HYB  C7   C8    aromatic  1.424  0.020  1.424
 HYB  C7   C35   single    1.506  0.020  1.506
 HYB  C8   C9    aromatic  1.423  0.020  1.423
 HYB  C8   C13   aromatic  1.418  0.020  1.418
 HYB  C9   C10   aromatic  1.414  0.020  1.414
 HYB  C10  C11   aromatic  1.364  0.020  1.364
 HYB  C10  H10   single    0.930  0.020  1.080
 HYB  C11  C12   aromatic  1.409  0.020  1.409
 HYB  C11  H11   single    0.930  0.020  1.080
 HYB  C12  C13   aromatic  1.368  0.020  1.368
 HYB  C12  H12   single    0.930  0.020  1.080
 HYB  C13  H13   single    0.930  0.020  1.080
 HYB  O14  C15   single    1.407  0.020  1.407
 HYB  O14  HO4   single    0.850  0.020  0.980
 HYB  C15  C17   single    1.523  0.020  1.523
 HYB  C15  H151  single    0.970  0.020  1.090
 HYB  C15  H152  single    0.970  0.020  1.090
 HYB  N16  C17   single    1.448  0.020  1.448
 HYB  N16  C27   single    1.340  0.020  1.340
 HYB  N16  HN6   single    0.860  0.020  1.020
 HYB  C17  C18   single    1.534  0.020  1.534
 HYB  C17  H17   single    0.970  0.020  1.090
 HYB  C18  C19   single    1.503  0.020  1.503
 HYB  C18  H181  single    0.970  0.020  1.090
 HYB  C18  H182  single    0.970  0.020  1.090
 HYB  C19  C20   aromatic  1.393  0.020  1.393
 HYB  C19  C24   aromatic  1.393  0.020  1.393
 HYB  C20  C21   aromatic  1.389  0.020  1.389
 HYB  C20  H20   single    0.930  0.020  1.080
 HYB  C21  C22   aromatic  1.388  0.020  1.388
 HYB  C21  H21   single    0.930  0.020  1.080
 HYB  C22  C23   aromatic  1.389  0.020  1.389
 HYB  C22  H22   single    0.930  0.020  1.080
 HYB  C23  C24   aromatic  1.388  0.020  1.388
 HYB  C23  H23   single    0.930  0.020  1.080
 HYB  C24  H24   single    0.930  0.020  1.080
 HYB  N25  C26   single    1.440  0.020  1.440
 HYB  N25  C32   single    1.340  0.020  1.340
 HYB  N25  HN5   single    0.860  0.020  1.020
 HYB  C26  C27   single    1.528  0.020  1.528
 HYB  C26  C29   single    1.547  0.020  1.547
 HYB  C26  H26   single    0.970  0.020  1.090
 HYB  C27  O28   double    1.220  0.020  1.220
 HYB  C29  C30   single    1.524  0.020  1.524
 HYB  C29  C31   single    1.524  0.020  1.524
 HYB  C29  H29   single    0.970  0.020  1.090
 HYB  C30  H301  single    0.970  0.020  1.090
 HYB  C30  H302  single    0.970  0.020  1.090
 HYB  C30  H303  single    0.970  0.020  1.090
 HYB  C31  H311  single    0.970  0.020  1.090
 HYB  C31  H312  single    0.970  0.020  1.090
 HYB  C31  H313  single    0.970  0.020  1.090
 HYB  C32  O33   double    1.223  0.020  1.223
 HYB  C32  C34   single    1.522  0.020  1.522
 HYB  C34  C35   single    1.545  0.020  1.545
 HYB  C34  C36   single    1.528  0.020  1.528
 HYB  C34  H34   single    0.970  0.020  1.090
 HYB  C35  H351  single    0.970  0.020  1.090
 HYB  C35  H352  single    0.970  0.020  1.090
 HYB  C36  H361  single    0.970  0.020  1.090
 HYB  C36  H362  single    0.970  0.020  1.090
 HYB  C37  C38   single    1.528  0.020  1.528
 HYB  C37  H371  single    0.970  0.020  1.090
 HYB  C37  H372  single    0.970  0.020  1.090
 HYB  C37  H373  single    0.970  0.020  1.090
 HYB  C38  C39   single    1.524  0.020  1.524
 HYB  C38  C40   single    1.525  0.020  1.525
 HYB  C39  H391  single    0.970  0.020  1.090
 HYB  C39  H392  single    0.970  0.020  1.090
 HYB  C39  H393  single    0.970  0.020  1.090
 HYB  C40  H401  single    0.970  0.020  1.090
 HYB  C40  H402  single    0.970  0.020  1.090
 HYB  C40  H403  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
 HYB  C38   S1   C36   105.98  3.000
 HYB  C38   S1   O3    108.54  3.000
 HYB  C36   S1   O3    108.13  3.000
 HYB  C38   S1   O2    107.84  3.000
 HYB  C36   S1   O2    108.39  3.000
 HYB  O3    S1   O2    117.39  3.000
 HYB  H4    C4   C9    119.05  3.000
 HYB  H4    C4   C5    120.56  3.000
 HYB  C9    C4   C5    120.39  3.000
 HYB  H5    C5   C6    119.63  3.000
 HYB  H5    C5   C4    120.57  3.000
 HYB  C6    C5   C4    119.80  3.000
 HYB  H6    C6   C7    118.79  3.000
 HYB  H6    C6   C5    119.27  3.000
 HYB  C7    C6   C5    121.95  3.000
 HYB  C35   C7   C8    123.45  3.000
 HYB  C35   C7   C6    117.36  3.000
 HYB  C8    C7   C6    119.17  3.000
 HYB  C13   C8   C9    117.95  3.000
 HYB  C13   C8   C7    123.26  3.000
 HYB  C9    C8   C7    118.79  3.000
 HYB  C10   C9   C8    119.46  3.000
 HYB  C10   C9   C4    120.64  3.000
 HYB  C8    C9   C4    119.90  3.000
 HYB  H10   C10  C11   120.33  3.000
 HYB  H10   C10  C9    118.72  3.000
 HYB  C11   C10  C9    120.95  3.000
 HYB  H11   C11  C12   119.60  3.000
 HYB  H11   C11  C10   120.41  3.000
 HYB  C12   C11  C10   119.99  3.000
 HYB  H12   C12  C13   120.28  3.000
 HYB  H12   C12  C11   119.33  3.000
 HYB  C13   C12  C11   120.40  3.000
 HYB  H13   C13  C12   118.68  3.000
 HYB  H13   C13  C8    120.07  3.000
 HYB  C12   C13  C8    121.25  3.000
 HYB  H152  C15  H151  106.95  3.000
 HYB  H152  C15  C17   108.21  3.000
 HYB  H151  C15  C17   108.88  3.000
 HYB  H152  C15  O14   112.06  3.000
 HYB  H151  C15  O14   111.65  3.000
 HYB  C17   C15  O14   108.97  3.000
 HYB  HN6   N16  C27   117.61  3.000
 HYB  HN6   N16  C17   117.47  3.000
 HYB  C27   N16  C17   124.39  3.000
 HYB  H17   C17  C18   108.73  3.000
 HYB  H17   C17  N16   108.19  3.000
 HYB  C18   C17  N16   109.15  3.000
 HYB  H17   C17  C15   107.42  3.000
 HYB  C18   C17  C15   111.63  3.000
 HYB  N16   C17  C15   111.61  3.000
 HYB  H182  C18  H181  106.57  3.000
 HYB  H182  C18  C19   109.52  3.000
 HYB  H181  C18  C19   110.28  3.000
 HYB  H182  C18  C17   107.57  3.000
 HYB  H181  C18  C17   109.42  3.000
 HYB  C19   C18  C17   113.23  3.000
 HYB  C24   C19  C20   118.28  3.000
 HYB  C24   C19  C18   120.29  3.000
 HYB  C20   C19  C18   121.42  3.000
 HYB  H20   C20  C21   119.17  3.000
 HYB  H20   C20  C19   119.85  3.000
 HYB  C21   C20  C19   120.96  3.000
 HYB  H21   C21  C22   120.05  3.000
 HYB  H21   C21  C20   119.80  3.000
 HYB  C22   C21  C20   120.15  3.000
 HYB  H22   C22  C23   120.26  3.000
 HYB  H22   C22  C21   120.28  3.000
 HYB  C23   C22  C21   119.45  3.000
 HYB  H23   C23  C24   119.78  3.000
 HYB  H23   C23  C22   120.13  3.000
 HYB  C24   C23  C22   120.10  3.000
 HYB  H24   C24  C23   119.55  3.000
 HYB  H24   C24  C19   119.40  3.000
 HYB  C23   C24  C19   121.05  3.000
 HYB  HN5   N25  C32   118.54  3.000
 HYB  HN5   N25  C26   117.09  3.000
 HYB  C32   N25  C26   123.13  3.000
 HYB  H26   C26  C29   107.75  3.000
 HYB  H26   C26  C27   108.99  3.000
 HYB  C29   C26  C27   110.16  3.000
 HYB  H26   C26  N25   107.74  3.000
 HYB  C29   C26  N25   112.86  3.000
 HYB  C27   C26  N25   109.24  3.000
 HYB  O28   C27  C26   122.24  3.000
 HYB  O28   C27  N16   124.24  3.000
 HYB  C26   C27  N16   113.46  3.000
 HYB  H29   C29  C31   108.17  3.000
 HYB  H29   C29  C30   107.73  3.000
 HYB  C31   C29  C30   110.88  3.000
 HYB  H29   C29  C26   106.26  3.000
 HYB  C31   C29  C26   112.50  3.000
 HYB  C30   C29  C26   111.04  3.000
 HYB  H303  C30  H302  108.05  3.000
 HYB  H303  C30  H301  107.32  3.000
 HYB  H302  C30  H301  107.84  3.000
 HYB  H303  C30  C29   111.41  3.000
 HYB  H302  C30  C29   111.93  3.000
 HYB  H301  C30  C29   110.10  3.000
 HYB  H313  C31  H312  107.23  3.000
 HYB  H313  C31  H311  107.31  3.000
 HYB  H312  C31  H311  108.21  3.000
 HYB  H313  C31  C29   110.08  3.000
 HYB  H312  C31  C29   112.47  3.000
 HYB  H311  C31  C29   111.33  3.000
 HYB  C34   C32  O33   120.92  3.000
 HYB  C34   C32  N25   115.13  3.000
 HYB  O33   C32  N25   123.93  3.000
 HYB  H34   C34  C36   108.29  3.000
 HYB  H34   C34  C35   108.37  3.000
 HYB  C36   C34  C35   113.41  3.000
 HYB  H34   C34  C32   109.64  3.000
 HYB  C36   C34  C32   107.70  3.000
 HYB  C35   C34  C32   109.38  3.000
 HYB  H352  C35  H351  105.58  3.000
 HYB  H352  C35  C34   109.63  3.000
 HYB  H351  C35  C34   108.91  3.000
 HYB  H352  C35  C7    112.79  3.000
 HYB  H351  C35  C7    107.23  3.000
 HYB  C34   C35  C7    112.37  3.000
 HYB  H362  C36  H361  108.22  3.000
 HYB  H362  C36  C34   112.45  3.000
 HYB  H361  C36  C34   109.91  3.000
 HYB  H362  C36  S1    107.15  3.000
 HYB  H361  C36  S1    107.12  3.000
 HYB  C34   C36  S1    111.77  3.000
 HYB  H373  C37  H372  108.85  3.000
 HYB  H373  C37  H371  107.60  3.000
 HYB  H372  C37  H371  107.86  3.000
 HYB  H373  C37  C38   112.07  3.000
 HYB  H372  C37  C38   112.10  3.000
 HYB  H371  C37  C38   108.17  3.000
 HYB  C40   C38  C39   111.67  3.000
 HYB  C40   C38  C37   110.88  3.000
 HYB  C39   C38  C37   110.66  3.000
 HYB  C40   C38  S1    108.57  3.000
 HYB  C39   C38  S1    109.35  3.000
 HYB  C37   C38  S1    105.49  3.000
 HYB  H393  C39  H392  107.01  3.000
 HYB  H393  C39  H391  107.85  3.000
 HYB  H392  C39  H391  108.50  3.000
 HYB  H393  C39  C38   108.21  3.000
 HYB  H392  C39  C38   112.93  3.000
 HYB  H391  C39  C38   112.09  3.000
 HYB  H403  C40  H402  107.19  3.000
 HYB  H403  C40  H401  108.61  3.000
 HYB  H402  C40  H401  107.71  3.000
 HYB  H403  C40  C38   112.57  3.000
 HYB  H402  C40  C38   108.41  3.000
 HYB  H401  C40  C38   112.13  3.000
 HYB  HO4   O14  C15   108.34  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
 HYB  CONST_01  C7    C6   C5   C4      0.00   0.0  0
 HYB  CONST_02  C7    C8   C9   C4      0.00   0.0  0
 HYB  CONST_03  C13   C8   C9   C4    180.00   0.0  0
 HYB  CONST_04  C11   C10  C9   C4    180.00   0.0  0
 HYB  CONST_05  C8    C9   C4   C5      0.00   0.0  0
 HYB  CONST_06  C10   C9   C4   C5    180.00   0.0  0
 HYB  CONST_07  C8    C7   C6   C5      0.00   0.0  0
 HYB  CONST_08  C9    C4   C5   C6      0.00   0.0  0
 HYB  CONST_09  C9    C8   C7   C6      0.00   0.0  0
 HYB  CONST_10  C13   C8   C7   C6    180.00   0.0  0
 HYB  CONST_11  C10   C9   C8   C7    180.00   0.0  0
 HYB  CONST_12  C12   C13  C8   C7    180.00   0.0  0
 HYB  CONST_13  C11   C10  C9   C8      0.00   0.0  0
 HYB  CONST_14  C11   C12  C13  C8      0.00   0.0  0
 HYB  CONST_15  C12   C13  C8   C9      0.00   0.0  0
 HYB  CONST_16  C12   C11  C10  C9      0.00   0.0  0
 HYB  CONST_17  C13   C8   C9   C10     0.00   0.0  0
 HYB  CONST_18  C13   C12  C11  C10     0.00   0.0  0
 HYB  CONST_19  C22   C21  C20  C19     0.00   0.0  0
 HYB  CONST_20  C22   C23  C24  C19     0.00   0.0  0
 HYB  CONST_21  C23   C24  C19  C20     0.00   0.0  0
 HYB  CONST_22  C23   C22  C21  C20     0.00   0.0  0
 HYB  CONST_23  C24   C19  C20  C21     0.00   0.0  0
 HYB  CONST_24  C24   C23  C22  C21     0.00   0.0  0
 HYB  CONST_25  C35   C7   C6   C5    180.00   0.0  0
 HYB  CONST_26  C35   C7   C8   C9    180.00   0.0  0
 HYB  CONST_27  C35   C7   C8   C13     0.00   0.0  0
 HYB  CONST_28  C21   C20  C19  C18   180.00   0.0  0
 HYB  CONST_29  C23   C24  C19  C18   180.00   0.0  0
 HYB  CONST_30  H6    C6   C5   C4    180.00   0.0  0
 HYB  CONST_31  H10   C10  C9   C4      0.00   0.0  0
 HYB  CONST_32  H4    C4   C5   C6    180.00   0.0  0
 HYB  CONST_33  H5    C5   C6   C7    180.00   0.0  0
 HYB  CONST_34  H13   C13  C8   C7      0.00   0.0  0
 HYB  CONST_35  H12   C12  C13  C8    180.00   0.0  0
 HYB  CONST_36  H11   C11  C10  C9    180.00   0.0  0
 HYB  CONST_37  H21   C21  C20  C19   180.00   0.0  0
 HYB  CONST_38  H23   C23  C24  C19   180.00   0.0  0
 HYB  CONST_39  H24   C24  C19  C20   180.00   0.0  0
 HYB  CONST_40  H22   C22  C21  C20   180.00   0.0  0
 HYB  CONST_41  H20   C20  C21  C22   180.00   0.0  0
 HYB  CONST_42  C26   C27  N16  C17   180.00   0.0  0
 HYB  CONST_43  O28   C27  N16  C17     0.00   0.0  0
 HYB  CONST_44  O33   C32  N25  C26     0.00   0.0  0
 HYB  CONST_45  C34   C32  N25  C26   180.00   0.0  0
 HYB  CONST_46  HN6   N16  C27  C26     0.00   0.0  0
 HYB  CONST_47  HN5   N25  C32  O33   180.00   0.0  0
 HYB  Var_01    C34   C35  C7   C6     83.73  30.0  2
 HYB  Var_02    C20   C19  C18  C17    94.92  30.0  2
 HYB  Var_03    C34   C36  S1   O2    -89.34  30.0  3
 HYB  Var_04    C37   C38  S1   O2     57.42  30.0  3
 HYB  Var_05    H371  C37  C38  S1    176.94  30.0  3
 HYB  Var_06    H391  C39  C38  S1    -61.99  30.0  3
 HYB  Var_07    H401  C40  C38  S1     55.42  30.0  3
 HYB  Var_08    H301  C30  C29  C26  -172.96  30.0  3
 HYB  Var_09    H311  C31  C29  C26   -58.89  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
 HYB  chir_01  C17  C15  N16  C18  negativ
 HYB  chir_02  C26  N25  C27  C29  positiv
 HYB  chir_03  C34  C32  C35  C36  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
 HYB  plan-1  C18  0.020
 HYB  plan-1  C19  0.020
 HYB  plan-1  C20  0.020
 HYB  plan-1  C21  0.020
 HYB  plan-1  C22  0.020
 HYB  plan-1  C23  0.020
 HYB  plan-1  C24  0.020
 HYB  plan-1  H20  0.020
 HYB  plan-1  H21  0.020
 HYB  plan-1  H22  0.020
 HYB  plan-1  H23  0.020
 HYB  plan-1  H24  0.020
 HYB  plan-2  C4   0.020
 HYB  plan-2  C5   0.020
 HYB  plan-2  C6   0.020
 HYB  plan-2  C7   0.020
 HYB  plan-2  C8   0.020
 HYB  plan-2  C9   0.020
 HYB  plan-2  C10  0.020
 HYB  plan-2  C11  0.020
 HYB  plan-2  C12  0.020
 HYB  plan-2  C13  0.020
 HYB  plan-2  C35  0.020
 HYB  plan-2  H4   0.020
 HYB  plan-2  H5   0.020
 HYB  plan-2  H6   0.020
 HYB  plan-2  H10  0.020
 HYB  plan-2  H11  0.020
 HYB  plan-2  H12  0.020
 HYB  plan-2  H13  0.020
 HYB  plan-3  N16  0.020
 HYB  plan-3  C17  0.020
 HYB  plan-3  C26  0.020
 HYB  plan-3  C27  0.020
 HYB  plan-3  O28  0.020
 HYB  plan-3  HN6  0.020
 HYB  plan-4  N25  0.020
 HYB  plan-4  C26  0.020
 HYB  plan-4  C32  0.020
 HYB  plan-4  O33  0.020
 HYB  plan-4  C34  0.020
 HYB  plan-4  HN5  0.020

