# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 01:32:36 2020
#   Inital geometry file: a 168 line input string
#   Ligand name: 4-{[(2S)-2-cyclohexyl-2-{5,6-difluoro-2-[4-(1,3-thiazol-2-yl)phenyl]-1H-benzimidazol-1-yl}acetyl]amino}benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccc(NC(=O)[C@H](C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(cc5)c6sccn6)cc1
#
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
 9N7  9N7  '4-{[(2S)-2-cyclohexyl-2-{5,6-difluoro-2-[4-(1,3-thiazol-2-yl)phenyl]-1H-benzimidazol-1-yl}acetyl]amino}benzoic acid'  ligand  67  41  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9N7
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
 9N7  N1   N  NR5   0  -0.550  -2.1824  -0.7292  -0.0247
 9N7  N3   N  N     0  -0.452  -1.9442  -2.6989   1.0096
 9N7  C4   C  CR56  0   0.359  -3.2920  -0.8778   0.7783
 9N7  C5   C  CR56  0   0.132  -3.1300  -2.1300   1.3918
 9N7  C6   C  C     0   0.568  -0.8988   1.2823   0.2661
 9N7  C7   C  CH1   0  -0.216  -1.7026   0.4491  -0.7361
 9N7  C8   C  CR16  0  -0.460  -4.4065  -0.0825   1.0373
 9N7  C10  C  CR16  0  -0.491  -4.0926  -2.6349   2.2656
 9N7  C13  C  CR6   0   0.406  -5.3399  -0.5990   1.9031
 9N7  C15  C  CR6   0   0.385  -5.1910  -1.8514   2.5071
 9N7  C20  C  CR6   0  -0.093   3.7214   2.8036   2.1088
 9N7  C21  C  CR15  0  -0.010   5.5512  -1.9736  -3.3729
 9N7  C22  C  CR15  0  -0.499   6.2856  -1.5782  -2.2997
 9N7  C24  C  CR16  0  -0.247   1.0276  -1.9514   0.4980
 9N7  C26  C  CR16  0  -0.300   2.3215  -1.9500   0.0089
 9N7  C28  C  CH1   0  -0.287  -2.7664   1.2731  -1.4621
 9N7  C2   C  CR5   0   0.440  -1.4081  -1.8475   0.1875
 9N7  F33  F  F     0  -0.310  -6.1524  -2.2677   3.3408
 9N7  F32  F  F     0  -0.309  -6.4356   0.1123   2.1938
 9N7  C14  C  CR6   0  -0.056  -0.0553  -1.9754  -0.3762
 9N7  C18  C  CR6   0   0.088   2.5600  -1.9751  -1.3647
 9N7  C9   C  CR5   0   0.018   3.9161  -1.9023  -1.9056
 9N7  N11  N  N     0  -0.386   4.2224  -2.1495  -3.1423
 9N7  S17  S  S2    0   0.241   5.2680  -1.4178  -0.9359
 9N7  C27  C  CR16  0  -0.271   1.4729  -2.0493  -2.2382
 9N7  C25  C  CR16  0  -0.269   0.1790  -2.0495  -1.7482
 9N7  O19  O  O     0  -0.428  -1.4282   1.7653   1.2446
 9N7  C29  C  CR6   0   0.394   1.4755   1.8800   0.7189
 9N7  C35  C  CR16  0  -0.295   1.3166   2.6210   1.8899
 9N7  C30  C  CR16  0  -0.250   2.4355   3.0723   2.5705
 9N7  O23  O  OH1   0  -0.595   4.6725   3.9551   3.9144
 9N7  O34  O  O     0  -0.442   6.0614   3.0436   2.4278
 9N7  C31  C  CR16  0  -0.244   3.8705   2.0662   0.9346
 9N7  C36  C  CR16  0  -0.324   2.7655   1.6105   0.2501
 9N7  C37  C  CH2   0  -0.423  -3.6346   0.3970  -2.3669
 9N7  C40  C  CH2   0  -0.433  -4.6244   1.2370  -3.1684
 9N7  C41  C  CH2   0  -0.433  -3.9160   2.3106  -3.9852
 9N7  C39  C  CH2   0  -0.433  -3.0535   3.1898  -3.0881
 9N7  C38  C  CH2   0  -0.427  -2.0605   2.3565  -2.2863
 9N7  H1   H  HCH1  0   0.282  -1.0430   0.0740  -1.5194
 9N7  H2   H  HCR6  0   0.300  -4.5670   0.8966   0.6120
 9N7  H3   H  HCR6  0   0.293  -3.9763  -3.6004   2.7400
 9N7  H4   H  HNH1  0   0.415   0.7100   0.9120  -0.8884
 9N7  H5   H  HCR5  0   0.278   5.9523  -2.1491  -4.3605
 9N7  H6   H  HCR5  0   0.315   7.3442  -1.3811  -2.2447
 9N7  H7   H  HCR6  0   0.276   0.8612  -1.9035   1.5660
 9N7  H8   H  HCR6  0   0.271   3.1413  -1.9171   0.7157
 9N7  H9   H  HCH1  0   0.254  -3.4024   1.7855  -0.7350
 9N7  H10  H  HCR6  0   0.272   1.6403  -2.0866  -3.3057
 9N7  H11  H  HCR6  0   0.283  -0.6514  -2.0927  -2.4421
 9N7  H12  H  HCR6  0   0.290   0.3380   2.8502   2.2769
 9N7  H13  H  HCR6  0   0.273   2.2824   3.6447   3.4747
 9N7  H14  H  HOH1  0   0.488   5.4994   4.2291   4.3380
 9N7  H15  H  HCR6  0   0.268   4.8574   1.8439   0.5520
 9N7  H16  H  HCR6  0   0.270   2.9015   1.0351  -0.6580
 9N7  H17  H  HCH2  0   0.222  -2.9854  -0.1573  -3.0549
 9N7  H18  H  HCH2  0   0.246  -4.1779  -0.3488  -1.7831
 9N7  H19  H  HCH2  0   0.235  -5.2125   0.5855  -3.8180
 9N7  H20  H  HCH2  0   0.215  -5.3330   1.7129  -2.4815
 9N7  H21  H  HCH2  0   0.213  -3.2847   1.8342  -4.7431
 9N7  H22  H  HCH2  0   0.232  -4.6452   2.9195  -4.5244
 9N7  H23  H  HCH2  0   0.236  -2.5142   3.9317  -3.6809
 9N7  H24  H  HCH2  0   0.217  -3.6959   3.7472  -2.3986
 9N7  H25  H  HCH2  0   0.248  -1.4741   3.0138  -1.6392
 9N7  H26  H  HCH2  0   0.223  -1.3522   1.8782  -2.9732
 9N7  N12  N  NH1   0  -0.742   0.4223   1.3637  -0.0331
 9N7  C16  C  C     0   0.531   4.9373   3.2669   2.8120

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
 9N7  O34  C16  double    1.209  0.020  1.209
 9N7  C22  S17  aromatic  1.709  0.020  1.709
 9N7  C22  C21  aromatic  1.359  0.020  1.359
 9N7  S17  C9   aromatic  1.733  0.020  1.733
 9N7  C30  C35  aromatic  1.385  0.020  1.385
 9N7  C30  C20  aromatic  1.392  0.020  1.392
 9N7  C16  C20  single    1.479  0.020  1.479
 9N7  C16  O23  single    1.326  0.020  1.326
 9N7  C21  N11  aromatic  1.360  0.020  1.360
 9N7  C35  C29  aromatic  1.395  0.020  1.395
 9N7  C9   N11  aromatic  1.298  0.020  1.298
 9N7  C9   C18  single    1.462  0.020  1.462
 9N7  C26  C18  aromatic  1.394  0.020  1.394
 9N7  C26  C24  aromatic  1.383  0.020  1.383
 9N7  C20  C31  aromatic  1.394  0.020  1.394
 9N7  C18  C27  aromatic  1.396  0.020  1.396
 9N7  C24  C14  aromatic  1.392  0.020  1.392
 9N7  N3   C5   aromatic  1.370  0.020  1.370
 9N7  N3   C2   aromatic  1.299  0.020  1.299
 9N7  C27  C25  aromatic  1.384  0.020  1.384
 9N7  C14  C2   single    1.471  0.020  1.471
 9N7  C14  C25  aromatic  1.394  0.020  1.394
 9N7  C29  N12  single    1.393  0.020  1.393
 9N7  C29  C36  aromatic  1.399  0.020  1.399
 9N7  C10  C5   aromatic  1.395  0.020  1.395
 9N7  C10  C15  aromatic  1.371  0.020  1.371
 9N7  C5   C4   aromatic  1.404  0.020  1.404
 9N7  C2   N1   aromatic  1.377  0.020  1.377
 9N7  C31  C36  aromatic  1.377  0.020  1.377
 9N7  N12  C6   single    1.357  0.020  1.357
 9N7  F33  C15  single    1.339  0.020  1.339
 9N7  C15  C13  aromatic  1.398  0.020  1.398
 9N7  N1   C4   aromatic  1.378  0.020  1.378
 9N7  N1   C7   single    1.458  0.020  1.458
 9N7  C4   C8   aromatic  1.393  0.020  1.393
 9N7  C13  C8   aromatic  1.374  0.020  1.374
 9N7  C13  F32  single    1.338  0.020  1.338
 9N7  C6   C7   single    1.531  0.020  1.531
 9N7  C6   O19  double    1.213  0.020  1.213
 9N7  C7   C28  single    1.529  0.020  1.529
 9N7  C28  C37  single    1.530  0.020  1.530
 9N7  C28  C38  single    1.533  0.020  1.533
 9N7  C37  C40  single    1.526  0.020  1.526
 9N7  C38  C39  single    1.524  0.020  1.524
 9N7  C40  C41  single    1.524  0.020  1.524
 9N7  C39  C41  single    1.524  0.020  1.524
 9N7  C7   H1   single    0.970  0.020  1.090
 9N7  C8   H2   single    0.930  0.020  1.080
 9N7  C10  H3   single    0.930  0.020  1.080
 9N7  N12  H4   single    0.860  0.020  1.020
 9N7  C21  H5   single    0.930  0.020  1.080
 9N7  C22  H6   single    0.930  0.020  1.080
 9N7  C24  H7   single    0.930  0.020  1.080
 9N7  C26  H8   single    0.930  0.020  1.080
 9N7  C28  H9   single    0.970  0.020  1.090
 9N7  C27  H10  single    0.930  0.020  1.080
 9N7  C25  H11  single    0.930  0.020  1.080
 9N7  C35  H12  single    0.930  0.020  1.080
 9N7  C30  H13  single    0.930  0.020  1.080
 9N7  O23  H14  single    0.850  0.020  0.980
 9N7  C31  H15  single    0.930  0.020  1.080
 9N7  C36  H16  single    0.930  0.020  1.080
 9N7  C37  H17  single    0.970  0.020  1.090
 9N7  C37  H18  single    0.970  0.020  1.090
 9N7  C40  H19  single    0.970  0.020  1.090
 9N7  C40  H20  single    0.970  0.020  1.090
 9N7  C41  H21  single    0.970  0.020  1.090
 9N7  C41  H22  single    0.970  0.020  1.090
 9N7  C39  H23  single    0.970  0.020  1.090
 9N7  C39  H24  single    0.970  0.020  1.090
 9N7  C38  H25  single    0.970  0.020  1.090
 9N7  C38  H26  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
 9N7  C2   N1   C7   123.14  3.000
 9N7  C7   N1   C4   129.55  3.000
 9N7  C2   N1   C4   106.00  3.000
 9N7  C2   N3   C5   105.17  3.000
 9N7  C8   C4   C5   121.34  3.000
 9N7  C8   C4   N1   133.71  3.000
 9N7  C5   C4   N1   104.95  3.000
 9N7  C10  C5   C4   121.14  3.000
 9N7  C4   C5   N3   110.39  3.000
 9N7  C10  C5   N3   128.46  3.000
 9N7  O19  C6   N12  125.38  3.000
 9N7  O19  C6   C7   121.04  3.000
 9N7  N12  C6   C7   113.54  3.000
 9N7  H1   C7   C28  105.38  3.000
 9N7  H1   C7   C6   109.86  3.000
 9N7  C28  C7   C6   112.51  3.000
 9N7  H1   C7   N1   105.76  3.000
 9N7  C28  C7   N1   116.00  3.000
 9N7  C6   C7   N1   107.05  3.000
 9N7  H2   C8   C13  119.22  3.000
 9N7  H2   C8   C4   124.29  3.000
 9N7  C13  C8   C4   116.49  3.000
 9N7  H3   C10  C15  121.26  3.000
 9N7  H3   C10  C5   121.57  3.000
 9N7  C15  C10  C5   117.16  3.000
 9N7  F32  C13  C15  118.00  3.000
 9N7  F32  C13  C8   119.56  3.000
 9N7  C15  C13  C8   122.45  3.000
 9N7  F33  C15  C13  118.10  3.000
 9N7  C13  C15  C10  121.42  3.000
 9N7  F33  C15  C10  120.48  3.000
 9N7  C31  C20  C16  118.56  3.000
 9N7  C31  C20  C30  118.68  3.000
 9N7  C16  C20  C30  122.76  3.000
 9N7  H5   C21  N11  119.79  3.000
 9N7  H5   C21  C22  124.64  3.000
 9N7  N11  C21  C22  115.58  3.000
 9N7  H6   C22  S17  121.78  3.000
 9N7  H6   C22  C21  128.61  3.000
 9N7  S17  C22  C21  109.61  3.000
 9N7  H7   C24  C14  120.07  3.000
 9N7  H7   C24  C26  119.53  3.000
 9N7  C14  C24  C26  120.37  3.000
 9N7  H8   C26  C18  120.94  3.000
 9N7  H8   C26  C24  118.51  3.000
 9N7  C18  C26  C24  120.55  3.000
 9N7  H9   C28  C38  107.10  3.000
 9N7  H9   C28  C37  109.36  3.000
 9N7  C38  C28  C37  110.36  3.000
 9N7  H9   C28  C7   109.97  3.000
 9N7  C38  C28  C7   108.40  3.000
 9N7  C37  C28  C7   111.54  3.000
 9N7  C14  C2   N3   124.39  3.000
 9N7  C14  C2   N1   121.93  3.000
 9N7  N3   C2   N1   113.44  3.000
 9N7  C25  C14  C2   122.44  3.000
 9N7  C25  C14  C24  119.23  3.000
 9N7  C2   C14  C24  118.25  3.000
 9N7  C27  C18  C9   119.56  3.000
 9N7  C27  C18  C26  118.95  3.000
 9N7  C9   C18  C26  121.48  3.000
 9N7  S17  C9   N11  113.73  3.000
 9N7  N11  C9   C18  124.20  3.000
 9N7  S17  C9   C18  122.05  3.000
 9N7  C9   N11  C21  111.56  3.000
 9N7  C9   S17  C22   89.52  3.000
 9N7  H10  C27  C25  119.63  3.000
 9N7  H10  C27  C18  119.92  3.000
 9N7  C25  C27  C18  120.43  3.000
 9N7  H11  C25  C27  119.35  3.000
 9N7  H11  C25  C14  120.26  3.000
 9N7  C27  C25  C14  120.39  3.000
 9N7  C36  C29  C35  119.26  3.000
 9N7  C36  C29  N12  116.41  3.000
 9N7  C35  C29  N12  124.32  3.000
 9N7  H12  C35  C30  119.21  3.000
 9N7  H12  C35  C29  121.21  3.000
 9N7  C30  C35  C29  119.58  3.000
 9N7  H13  C30  C35  117.97  3.000
 9N7  H13  C30  C20  120.68  3.000
 9N7  C35  C30  C20  121.34  3.000
 9N7  H14  O23  C16  109.86  3.000
 9N7  H15  C31  C36  119.22  3.000
 9N7  H15  C31  C20  120.28  3.000
 9N7  C36  C31  C20  120.50  3.000
 9N7  H16  C36  C31  119.44  3.000
 9N7  H16  C36  C29  119.93  3.000
 9N7  C31  C36  C29  120.63  3.000
 9N7  H18  C37  H17  106.55  3.000
 9N7  H18  C37  C40  109.51  3.000
 9N7  H17  C37  C40  109.44  3.000
 9N7  H18  C37  C28  110.94  3.000
 9N7  H17  C37  C28  108.95  3.000
 9N7  C40  C37  C28  111.32  3.000
 9N7  H20  C40  H19  106.49  3.000
 9N7  H20  C40  C41  109.31  3.000
 9N7  H19  C40  C41  110.60  3.000
 9N7  H20  C40  C37  109.23  3.000
 9N7  H19  C40  C37  109.48  3.000
 9N7  C41  C40  C37  111.59  3.000
 9N7  H22  C41  H21  106.59  3.000
 9N7  H22  C41  C39  110.29  3.000
 9N7  H21  C41  C39  109.39  3.000
 9N7  H22  C41  C40  110.31  3.000
 9N7  H21  C41  C40  109.42  3.000
 9N7  C39  C41  C40  110.74  3.000
 9N7  H24  C39  H23  106.60  3.000
 9N7  H24  C39  C38  109.23  3.000
 9N7  H23  C39  C38  109.58  3.000
 9N7  H24  C39  C41  109.42  3.000
 9N7  H23  C39  C41  110.60  3.000
 9N7  C38  C39  C41  111.29  3.000
 9N7  H26  C38  H25  106.66  3.000
 9N7  H26  C38  C39  109.26  3.000
 9N7  H25  C38  C39  109.40  3.000
 9N7  H26  C38  C28  109.02  3.000
 9N7  H25  C38  C28  110.71  3.000
 9N7  C39  C38  C28  111.66  3.000
 9N7  H4   N12  C29  114.07  3.000
 9N7  H4   N12  C6   115.95  3.000
 9N7  C29  N12  C6   129.73  3.000
 9N7  O34  C16  O23  123.08  3.000
 9N7  O23  C16  C20  113.18  3.000
 9N7  O34  C16  C20  123.75  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
 9N7  CONST_01  C5   N3   C2   N1     0.00   0.0  0
 9N7  CONST_04  N3   C5   C4   N1     0.00   0.0  0
 9N7  CONST_05  C10  C5   C4   N1   180.00   0.0  0
 9N7  CONST_06  C13  C8   C4   N1   180.00   0.0  0
 9N7  CONST_07  C15  C10  C5   N3   180.00   0.0  0
 9N7  CONST_08  C8   C4   C5   N3   180.00   0.0  0
 9N7  CONST_11  C4   N1   C2   N3     0.00   0.0  0
 9N7  CONST_12  C2   N3   C5   C4     0.00   0.0  0
 9N7  CONST_13  C15  C10  C5   C4     0.00   0.0  0
 9N7  CONST_14  C14  C2   N1   C4   180.00   0.0  0
 9N7  CONST_15  C15  C13  C8   C4     0.00   0.0  0
 9N7  CONST_16  C14  C2   N3   C5   180.00   0.0  0
 9N7  CONST_17  C13  C15  C10  C5     0.00   0.0  0
 9N7  CONST_18  C2   N1   C4   C5     0.00   0.0  0
 9N7  CONST_19  C13  C8   C4   C5     0.00   0.0  0
 9N7  CONST_20  C10  C5   C4   C8     0.00   0.0  0
 9N7  CONST_21  C2   N1   C4   C8   180.00   0.0  0
 9N7  CONST_22  C10  C15  C13  C8     0.00   0.0  0
 9N7  CONST_23  C2   N3   C5   C10  180.00   0.0  0
 9N7  CONST_24  C29  C35  C30  C20    0.00   0.0  0
 9N7  CONST_25  C29  C36  C31  C20    0.00   0.0  0
 9N7  CONST_26  C9   S17  C22  C21    0.00   0.0  0
 9N7  CONST_27  S17  C9   N11  C21    0.00   0.0  0
 9N7  CONST_28  C18  C9   N11  C21  180.00   0.0  0
 9N7  CONST_29  N11  C9   S17  C22    0.00   0.0  0
 9N7  CONST_30  C18  C9   S17  C22  180.00   0.0  0
 9N7  CONST_31  C9   N11  C21  C22    0.00   0.0  0
 9N7  CONST_32  C9   C18  C26  C24  180.00   0.0  0
 9N7  CONST_33  C27  C18  C26  C24    0.00   0.0  0
 9N7  CONST_34  C27  C25  C14  C24    0.00   0.0  0
 9N7  CONST_35  S17  C9   C18  C26    0.00   0.0  0
 9N7  CONST_36  N11  C9   C18  C26  180.00   0.0  0
 9N7  CONST_37  C25  C27  C18  C26    0.00   0.0  0
 9N7  CONST_38  C2   C14  C24  C26  180.00   0.0  0
 9N7  CONST_39  C25  C14  C24  C26    0.00   0.0  0
 9N7  CONST_40  C27  C25  C14  C2   180.00   0.0  0
 9N7  CONST_41  C18  C26  C24  C14    0.00   0.0  0
 9N7  CONST_42  C18  C27  C25  C14    0.00   0.0  0
 9N7  CONST_43  C25  C27  C18  C9   180.00   0.0  0
 9N7  CONST_44  S17  C22  C21  N11    0.00   0.0  0
 9N7  CONST_45  C27  C18  C9   N11    0.00   0.0  0
 9N7  CONST_47  C31  C20  C30  C35    0.00   0.0  0
 9N7  CONST_48  C31  C36  C29  C35    0.00   0.0  0
 9N7  CONST_49  C36  C29  C35  C30    0.00   0.0  0
 9N7  CONST_50  C36  C31  C20  C30    0.00   0.0  0
 9N7  CONST_51  C7   N1   C2   N3   180.00   0.0  0
 9N7  CONST_52  F32  C13  C8   C4   180.00   0.0  0
 9N7  CONST_53  F33  C15  C10  C5   180.00   0.0  0
 9N7  CONST_54  C7   N1   C4   C5   180.00   0.0  0
 9N7  CONST_55  C14  C2   N1   C7     0.00   0.0  0
 9N7  CONST_56  C8   C4   N1   C7     0.00   0.0  0
 9N7  CONST_57  F33  C15  C13  C8   180.00   0.0  0
 9N7  CONST_58  F32  C13  C15  C10  180.00   0.0  0
 9N7  CONST_59  C30  C35  C29  N12  180.00   0.0  0
 9N7  CONST_60  C31  C36  C29  N12  180.00   0.0  0
 9N7  CONST_61  C16  C20  C30  C35  180.00   0.0  0
 9N7  CONST_62  C36  C31  C20  C16  180.00   0.0  0
 9N7  CONST_63  H2   C8   C4   N1     0.00   0.0  0
 9N7  CONST_64  H3   C10  C5   N3     0.00   0.0  0
 9N7  CONST_65  H12  C35  C30  C20  180.00   0.0  0
 9N7  CONST_66  H16  C36  C31  C20  180.00   0.0  0
 9N7  CONST_67  H11  C25  C14  C24  180.00   0.0  0
 9N7  CONST_68  H10  C27  C18  C26  180.00   0.0  0
 9N7  CONST_69  H7   C24  C14  C2     0.00   0.0  0
 9N7  CONST_70  H8   C26  C24  C14  180.00   0.0  0
 9N7  CONST_71  H6   C22  S17  C9   180.00   0.0  0
 9N7  CONST_72  H5   C21  N11  C9   180.00   0.0  0
 9N7  CONST_73  H13  C30  C35  C29  180.00   0.0  0
 9N7  CONST_74  H15  C31  C36  C29  180.00   0.0  0
 9N7  CONST_75  C35  C29  N12  C6     0.00   0.0  0
 9N7  CONST_76  C36  C29  N12  C6   180.00   0.0  0
 9N7  CONST_77  H4   N12  C29  C35  180.00   0.0  0
 9N7  CONST_78  C29  N12  C6   C7   180.00   0.0  0
 9N7  CONST_79  C29  N12  C6   O19    0.00   0.0  0
 9N7  CONST_80  H14  O23  C16  C20  180.00   0.0  0
 9N7  Var_01    C41  C40  C37  C28   56.02  30.0  1
 9N7  Var_02    C41  C39  C38  C28  -55.88  30.0  1
 9N7  Var_03    C39  C41  C40  C37  -55.77  30.0  1
 9N7  Var_04    C38  C39  C41  C40   55.56  30.0  1
 9N7  Var_05    O34  C16  C20  C30  179.97  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
 9N7  chir_01  C7   N1   C6   C28  positiv
 9N7  chir_02  C28  C38  C37  C7   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
 9N7  plan-1  C21  0.020
 9N7  plan-1  C22  0.020
 9N7  plan-1  C18  0.020
 9N7  plan-1  C9   0.020
 9N7  plan-1  N11  0.020
 9N7  plan-1  S17  0.020
 9N7  plan-1  H5   0.020
 9N7  plan-1  H6   0.020
 9N7  plan-2  C24  0.020
 9N7  plan-2  C26  0.020
 9N7  plan-2  C2   0.020
 9N7  plan-2  C14  0.020
 9N7  plan-2  C18  0.020
 9N7  plan-2  C9   0.020
 9N7  plan-2  C27  0.020
 9N7  plan-2  C25  0.020
 9N7  plan-2  H7   0.020
 9N7  plan-2  H8   0.020
 9N7  plan-2  H10  0.020
 9N7  plan-2  H11  0.020
 9N7  plan-3  C20  0.020
 9N7  plan-3  C29  0.020
 9N7  plan-3  C35  0.020
 9N7  plan-3  C30  0.020
 9N7  plan-3  C31  0.020
 9N7  plan-3  C36  0.020
 9N7  plan-3  H12  0.020
 9N7  plan-3  H13  0.020
 9N7  plan-3  H15  0.020
 9N7  plan-3  H16  0.020
 9N7  plan-3  N12  0.020
 9N7  plan-3  C16  0.020
 9N7  plan-4  N1   0.020
 9N7  plan-4  N3   0.020
 9N7  plan-4  C4   0.020
 9N7  plan-4  C5   0.020
 9N7  plan-4  C7   0.020
 9N7  plan-4  C8   0.020
 9N7  plan-4  C10  0.020
 9N7  plan-4  C13  0.020
 9N7  plan-4  C15  0.020
 9N7  plan-4  C2   0.020
 9N7  plan-4  F33  0.020
 9N7  plan-4  F32  0.020
 9N7  plan-4  C14  0.020
 9N7  plan-4  H2   0.020
 9N7  plan-4  H3   0.020
 9N7  plan-5  C6   0.020
 9N7  plan-5  C7   0.020
 9N7  plan-5  O19  0.020
 9N7  plan-5  C29  0.020
 9N7  plan-5  H4   0.020
 9N7  plan-5  N12  0.020
 9N7  plan-6  C20  0.020
 9N7  plan-6  O23  0.020
 9N7  plan-6  O34  0.020
 9N7  plan-6  H14  0.020
 9N7  plan-6  C16  0.020

