# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 15:17:47 2020
#   Inital geometry file: a 166 line input string
#   Ligand name: (2S)-N,2-dicyclohexyl-2-[2-(2,4-dimethoxyphenyl)-1H-benzimidazol-1-yl]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(c(OC)c1)c2nc3ccccc3n2[C@@H](C4CCCCC4)C(=O)NC5CCCCC5
#
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
 9N1  9N1  (2S)-N,2-dicyclohexyl-2-[2-(2,4-dimethoxyphenyl)-1H-benzimidazol-1-yl]acetamide  ligand  72  35  .  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_9N1
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
 9N1  N3   N  N     0  -0.462   0.9285   1.0843  -2.7191
 9N1  C4   C  CR6   0  -0.188   1.3110  -0.7811  -1.1761
 9N1  C5   C  C     0   0.588  -1.5992   0.4415   0.6718
 9N1  C6   C  CH1   0  -0.212  -0.1665   0.9847   0.7228
 9N1  C7   C  CR56  0   0.334  -0.1967   2.5020  -1.3348
 9N1  C8   C  CR56  0   0.124   0.2927   2.2979  -2.6362
 9N1  C15  C  CR6   0   0.414   2.1159  -3.3716  -0.5098
 9N1  C21  C  CR16  0  -0.339   0.0981   3.2578  -3.6285
 9N1  C22  C  CH2   0  -0.422   1.3509   2.7677   1.7176
 9N1  C26  C  CH2   0  -0.460  -2.7574  -3.0496   1.0256
 9N1  C28  C  CR16  0  -0.273  -1.0850   4.5981  -1.9951
 9N1  N10  N  NH1   0  -0.645  -1.6976  -0.8922   0.6961
 9N1  C18  C  CH1   0  -0.044  -2.9451  -1.6193   0.5284
 9N1  C27  C  CH2   0  -0.433  -3.4202  -1.6075  -0.9252
 9N1  C33  C  CH2   0  -0.439  -4.7005  -2.4201  -1.0894
 9N1  C34  C  CH2   0  -0.432  -4.5174  -3.8497  -0.5922
 9N1  C32  C  CH2   0  -0.435  -4.0327  -3.8674   0.8537
 9N1  C14  C  CH1   0  -0.274  -0.0094   2.0749   1.7839
 9N1  C23  C  CH2   0  -0.421  -0.2157   1.4560   3.1705
 9N1  C30  C  CH2   0  -0.431  -0.0823   2.5042   4.2707
 9N1  C35  C  CH2   0  -0.431   1.2622   3.2187   4.1947
 9N1  C31  C  CH2   0  -0.431   1.4799   3.8228   2.8119
 9N1  N2   N  NR5   0  -0.544   0.1922   1.3817  -0.6318
 9N1  C19  C  CR16  0  -0.298  -0.9014   3.6564  -0.9984
 9N1  C29  C  CR16  0  -0.275  -0.5933   4.4062  -3.2942
 9N1  C1   C  CR5   0   0.460   0.8443   0.5696  -1.5265
 9N1  C11  C  CR16  0  -0.252   0.6344  -1.8885  -1.6611
 9N1  C16  C  CR16  0  -0.405   1.0133  -3.1846  -1.3388
 9N1  O20  O  O2    0  -0.466   2.5719  -4.5707  -0.1205
 9N1  C25  C  CH3   0  -0.438   1.8953  -5.7315  -0.5664
 9N1  C12  C  CR16  0  -0.482   2.8311  -2.2712  -0.0272
 9N1  C9   C  CR6   0   0.406   2.4380  -0.9854  -0.3629
 9N1  O17  O  O2    0  -0.463   3.0686   0.1242   0.0479
 9N1  H1   H  HCH1  0   0.279   0.5211   0.1821   0.9934
 9N1  H2   H  HCR6  0   0.254   0.4781   3.0992  -4.6297
 9N1  H3   H  HCH2  0   0.222   2.1419   2.0200   1.8380
 9N1  H4   H  HCH2  0   0.238   1.5062   3.2283   0.7399
 9N1  H5   H  HCH3  0   0.234   3.9051  -0.4824   1.8572
 9N1  H6   H  HCH3  0   0.243   4.9955  -0.5612   0.4536
 9N1  H7   H  HCH3  0   0.265   4.5217   1.0100   1.1240
 9N1  H9   H  HCH2  0   0.247  -2.4472  -3.0403   2.0734
 9N1  H10  H  HCR6  0   0.255  -1.6295   5.5044  -1.7637
 9N1  H11  H  HNH1  0   0.397  -0.8520  -1.4385   0.7511
 9N1  H12  H  HCH1  0   0.239  -3.7046  -1.1311   1.1482
 9N1  H13  H  HCH2  0   0.241  -3.5792  -0.5795  -1.2563
 9N1  H14  H  HCH2  0   0.212  -2.6312  -2.0283  -1.5586
 9N1  H15  H  HCH2  0   0.215  -5.5085  -1.9411  -0.5259
 9N1  H16  H  HCH2  0   0.234  -5.0092  -2.4157  -2.1369
 9N1  H17  H  HCH2  0   0.231  -5.4525  -4.4072  -0.6819
 9N1  H18  H  HCH2  0   0.212  -3.7862  -4.3632  -1.2260
 9N1  H19  H  HCH2  0   0.235  -3.8560  -4.8932   1.1843
 9N1  H20  H  HCH2  0   0.217  -4.8143  -3.4615   1.5048
 9N1  H21  H  HCH1  0   0.243  -0.7926   2.8259   1.6456
 9N1  H22  H  HCH2  0   0.242  -1.1950   0.9757   3.2389
 9N1  H23  H  HCH2  0   0.215   0.5310   0.6678   3.3252
 9N1  H24  H  HCH2  0   0.214  -0.8900   3.2361   4.1668
 9N1  H25  H  HCH2  0   0.232  -0.2102   2.0338   5.2482
 9N1  H26  H  HCH2  0   0.229   1.3258   3.9929   4.9628
 9N1  H27  H  HCH2  0   0.210   2.0631   2.5012   4.4046
 9N1  H28  H  HCH2  0   0.231   2.4617   4.2983   2.7540
 9N1  H29  H  HCH2  0   0.212   0.7401   4.6120   2.6391
 9N1  H30  H  HCR6  0   0.268  -1.3011   3.8287  -0.0110
 9N1  H31  H  HCR6  0   0.253  -0.7633   5.1683  -4.0434
 9N1  H32  H  HCR6  0   0.267  -0.2233  -1.7404  -2.3047
 9N1  H33  H  HCR6  0   0.283   0.4474  -4.0142  -1.7376
 9N1  H34  H  HCH3  0   0.263   2.4230  -6.5789  -0.1368
 9N1  H35  H  HCH3  0   0.230   0.8574  -5.7528  -0.2254
 9N1  H36  H  HCH3  0   0.233   1.9128  -5.8194  -1.6553
 9N1  H37  H  HCR6  0   0.291   3.6904  -2.4528   0.6047
 9N1  O13  O  O     0  -0.481  -2.5559   1.1955   0.5792
 9N1  H8   H  HCH2  0   0.214  -1.9459  -3.5217   0.4573
 9N1  C24  C  CH3   0  -0.451   4.1803  -0.0004   0.9163

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
 9N1  C24  O17  single    1.416  0.020  1.416
 9N1  C34  C32  single    1.525  0.020  1.525
 9N1  C34  C33  single    1.525  0.020  1.525
 9N1  C32  C26  single    1.525  0.020  1.525
 9N1  C33  C27  single    1.525  0.020  1.525
 9N1  O17  C9   single    1.341  0.020  1.341
 9N1  C26  C18  single    1.526  0.020  1.526
 9N1  C27  C18  single    1.529  0.020  1.529
 9N1  C25  O20  single    1.416  0.020  1.416
 9N1  C21  C29  aromatic  1.382  0.020  1.382
 9N1  C21  C8   aromatic  1.394  0.020  1.394
 9N1  C12  C9   aromatic  1.386  0.020  1.386
 9N1  C12  C15  aromatic  1.398  0.020  1.398
 9N1  C9   C4   aromatic  1.405  0.020  1.405
 9N1  N3   C8   aromatic  1.373  0.020  1.373
 9N1  N3   C1   aromatic  1.302  0.020  1.302
 9N1  C29  C28  aromatic  1.402  0.020  1.402
 9N1  C8   C7   aromatic  1.405  0.020  1.405
 9N1  C18  N10  single    1.454  0.020  1.454
 9N1  C15  O20  single    1.341  0.020  1.341
 9N1  C15  C16  aromatic  1.392  0.020  1.392
 9N1  C4   C1   single    1.471  0.020  1.471
 9N1  C4   C11  aromatic  1.385  0.020  1.385
 9N1  C1   N2   aromatic  1.373  0.020  1.373
 9N1  N10  C5   single    1.338  0.020  1.338
 9N1  C28  C19  aromatic  1.383  0.020  1.383
 9N1  C7   N2   aromatic  1.379  0.020  1.379
 9N1  C7   C19  aromatic  1.394  0.020  1.394
 9N1  C16  C11  aromatic  1.388  0.020  1.388
 9N1  N2   C6   single    1.456  0.020  1.456
 9N1  C5   C6   single    1.533  0.020  1.533
 9N1  C5   O13  double    1.222  0.020  1.222
 9N1  C6   C14  single    1.529  0.020  1.529
 9N1  C14  C22  single    1.528  0.020  1.528
 9N1  C14  C23  single    1.532  0.020  1.532
 9N1  C22  C31  single    1.526  0.020  1.526
 9N1  C23  C30  single    1.525  0.020  1.525
 9N1  C31  C35  single    1.525  0.020  1.525
 9N1  C30  C35  single    1.524  0.020  1.524
 9N1  C6   H1   single    0.970  0.020  1.090
 9N1  C21  H2   single    0.930  0.020  1.080
 9N1  C22  H3   single    0.970  0.020  1.090
 9N1  C22  H4   single    0.970  0.020  1.090
 9N1  C24  H5   single    0.970  0.020  1.090
 9N1  C24  H6   single    0.970  0.020  1.090
 9N1  C24  H7   single    0.970  0.020  1.090
 9N1  C26  H8   single    0.970  0.020  1.090
 9N1  C26  H9   single    0.970  0.020  1.090
 9N1  C28  H10  single    0.930  0.020  1.080
 9N1  N10  H11  single    0.860  0.020  1.020
 9N1  C18  H12  single    0.970  0.020  1.090
 9N1  C27  H13  single    0.970  0.020  1.090
 9N1  C27  H14  single    0.970  0.020  1.090
 9N1  C33  H15  single    0.970  0.020  1.090
 9N1  C33  H16  single    0.970  0.020  1.090
 9N1  C34  H17  single    0.970  0.020  1.090
 9N1  C34  H18  single    0.970  0.020  1.090
 9N1  C32  H19  single    0.970  0.020  1.090
 9N1  C32  H20  single    0.970  0.020  1.090
 9N1  C14  H21  single    0.970  0.020  1.090
 9N1  C23  H22  single    0.970  0.020  1.090
 9N1  C23  H23  single    0.970  0.020  1.090
 9N1  C30  H24  single    0.970  0.020  1.090
 9N1  C30  H25  single    0.970  0.020  1.090
 9N1  C35  H26  single    0.970  0.020  1.090
 9N1  C35  H27  single    0.970  0.020  1.090
 9N1  C31  H28  single    0.970  0.020  1.090
 9N1  C31  H29  single    0.970  0.020  1.090
 9N1  C19  H30  single    0.930  0.020  1.080
 9N1  C29  H31  single    0.930  0.020  1.080
 9N1  C11  H32  single    0.930  0.020  1.080
 9N1  C16  H33  single    0.930  0.020  1.080
 9N1  C25  H34  single    0.970  0.020  1.090
 9N1  C25  H35  single    0.970  0.020  1.090
 9N1  C25  H36  single    0.970  0.020  1.090
 9N1  C12  H37  single    0.930  0.020  1.080

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
 9N1  C1   N3   C8   105.33  3.000
 9N1  C9   C4   C11  118.57  3.000
 9N1  C11  C4   C1   119.70  3.000
 9N1  C9   C4   C1   121.73  3.000
 9N1  N10  C5   O13  124.00  3.000
 9N1  O13  C5   C6   121.04  3.000
 9N1  N10  C5   C6   114.93  3.000
 9N1  H1   C6   N2   106.03  3.000
 9N1  H1   C6   C14  106.71  3.000
 9N1  N2   C6   C14  115.19  3.000
 9N1  H1   C6   C5   109.67  3.000
 9N1  C14  C6   C5   111.82  3.000
 9N1  N2   C6   C5   107.21  3.000
 9N1  C19  C7   N2   133.84  3.000
 9N1  C19  C7   C8   121.32  3.000
 9N1  N2   C7   C8   104.84  3.000
 9N1  C21  C8   C7   120.70  3.000
 9N1  C7   C8   N3   110.22  3.000
 9N1  C21  C8   N3   129.08  3.000
 9N1  C12  C15  O20  115.45  3.000
 9N1  O20  C15  C16  124.23  3.000
 9N1  C12  C15  C16  120.33  3.000
 9N1  H2   C21  C29  121.42  3.000
 9N1  H2   C21  C8   120.55  3.000
 9N1  C29  C21  C8   118.03  3.000
 9N1  H4   C22  H3   106.48  3.000
 9N1  H4   C22  C31  109.79  3.000
 9N1  H3   C22  C31  109.40  3.000
 9N1  H4   C22  C14  110.90  3.000
 9N1  H3   C22  C14  109.19  3.000
 9N1  C31  C22  C14  110.96  3.000
 9N1  H9   C26  H8   106.88  3.000
 9N1  H9   C26  C32  110.49  3.000
 9N1  H8   C26  C32  109.22  3.000
 9N1  H9   C26  C18  109.84  3.000
 9N1  H8   C26  C18  109.00  3.000
 9N1  C32  C26  C18  111.29  3.000
 9N1  H10  C28  C29  119.28  3.000
 9N1  H10  C28  C19  118.87  3.000
 9N1  C29  C28  C19  121.85  3.000
 9N1  H11  N10  C18  117.06  3.000
 9N1  H11  N10  C5   118.66  3.000
 9N1  C18  N10  C5   124.04  3.000
 9N1  H12  C18  C27  108.61  3.000
 9N1  H12  C18  N10  107.87  3.000
 9N1  C27  C18  N10  111.86  3.000
 9N1  H12  C18  C26  108.59  3.000
 9N1  N10  C18  C26  109.01  3.000
 9N1  C27  C18  C26  110.81  3.000
 9N1  H14  C27  H13  106.94  3.000
 9N1  H14  C27  C33  109.73  3.000
 9N1  H13  C27  C33  110.29  3.000
 9N1  H14  C27  C18  108.83  3.000
 9N1  H13  C27  C18  109.93  3.000
 9N1  C33  C27  C18  111.03  3.000
 9N1  H16  C33  H15  106.45  3.000
 9N1  H16  C33  C34  110.52  3.000
 9N1  H15  C33  C34  109.32  3.000
 9N1  H16  C33  C27  109.77  3.000
 9N1  H15  C33  C27  109.32  3.000
 9N1  C34  C33  C27  111.32  3.000
 9N1  H18  C34  H17  106.53  3.000
 9N1  H18  C34  C32  109.33  3.000
 9N1  H17  C34  C32  110.12  3.000
 9N1  H18  C34  C33  109.33  3.000
 9N1  H17  C34  C33  110.43  3.000
 9N1  C32  C34  C33  110.99  3.000
 9N1  H20  C32  H19  106.47  3.000
 9N1  H20  C32  C34  109.42  3.000
 9N1  H19  C32  C34  110.45  3.000
 9N1  H20  C32  C26  109.33  3.000
 9N1  H19  C32  C26  109.54  3.000
 9N1  C34  C32  C26  111.50  3.000
 9N1  H21  C14  C23  107.17  3.000
 9N1  H21  C14  C22  108.70  3.000
 9N1  C23  C14  C22  110.01  3.000
 9N1  H21  C14  C6   109.16  3.000
 9N1  C23  C14  C6   109.03  3.000
 9N1  C22  C14  C6   112.62  3.000
 9N1  H23  C23  H22  106.58  3.000
 9N1  H23  C23  C30  109.43  3.000
 9N1  H22  C23  C30  109.59  3.000
 9N1  H23  C23  C14  109.04  3.000
 9N1  H22  C23  C14  110.78  3.000
 9N1  C30  C23  C14  111.30  3.000
 9N1  H25  C30  H24  106.64  3.000
 9N1  H25  C30  C35  110.47  3.000
 9N1  H24  C30  C35  109.43  3.000
 9N1  H25  C30  C23  109.83  3.000
 9N1  H24  C30  C23  109.05  3.000
 9N1  C35  C30  C23  111.30  3.000
 9N1  H27  C35  H26  106.67  3.000
 9N1  H27  C35  C31  109.20  3.000
 9N1  H26  C35  C31  110.40  3.000
 9N1  H27  C35  C30  109.16  3.000
 9N1  H26  C35  C30  110.40  3.000
 9N1  C31  C35  C30  110.91  3.000
 9N1  H29  C31  H28  106.55  3.000
 9N1  H29  C31  C35  109.40  3.000
 9N1  H28  C31  C35  110.42  3.000
 9N1  H29  C31  C22  109.14  3.000
 9N1  H28  C31  C22  109.82  3.000
 9N1  C35  C31  C22  111.38  3.000
 9N1  C1   N2   C7   106.39  3.000
 9N1  C7   N2   C6   128.78  3.000
 9N1  C1   N2   C6   124.18  3.000
 9N1  H30  C19  C28  120.09  3.000
 9N1  H30  C19  C7   122.71  3.000
 9N1  C28  C19  C7   117.20  3.000
 9N1  H31  C29  C28  119.33  3.000
 9N1  H31  C29  C21  119.77  3.000
 9N1  C28  C29  C21  120.89  3.000
 9N1  N2   C1   C4   122.57  3.000
 9N1  N2   C1   N3   113.20  3.000
 9N1  C4   C1   N3   124.10  3.000
 9N1  H32  C11  C16  118.82  3.000
 9N1  H32  C11  C4   119.06  3.000
 9N1  C16  C11  C4   122.12  3.000
 9N1  H33  C16  C11  119.22  3.000
 9N1  H33  C16  C15  122.11  3.000
 9N1  C11  C16  C15  118.68  3.000
 9N1  C25  O20  C15  118.64  3.000
 9N1  H36  C25  H35  108.94  3.000
 9N1  H36  C25  H34  108.87  3.000
 9N1  H35  C25  H34  108.82  3.000
 9N1  H36  C25  O20  111.86  3.000
 9N1  H35  C25  O20  111.82  3.000
 9N1  H34  C25  O20  106.43  3.000
 9N1  H37  C12  C9   121.50  3.000
 9N1  H37  C12  C15  118.41  3.000
 9N1  C9   C12  C15  120.10  3.000
 9N1  O17  C9   C12  124.07  3.000
 9N1  C12  C9   C4   120.18  3.000
 9N1  O17  C9   C4   115.74  3.000
 9N1  C9   O17  C24  118.96  3.000
 9N1  H7   C24  H6   108.90  3.000
 9N1  H7   C24  H5   108.95  3.000
 9N1  H6   C24  H5   109.04  3.000
 9N1  H7   C24  O17  106.38  3.000
 9N1  H6   C24  O17  111.80  3.000
 9N1  H5   C24  O17  111.67  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
 9N1  CONST_01  C29  C21  C8   N3    180.00   0.0  0
 9N1  CONST_02  N2   C7   C8   N3      0.00   0.0  0
 9N1  CONST_03  C19  C7   C8   N3    180.00   0.0  0
 9N1  CONST_06  C7   N2   C1   N3      0.00   0.0  0
 9N1  CONST_07  C15  C12  C9   C4      0.00   0.0  0
 9N1  CONST_08  C8   N3   C1   C4    180.00   0.0  0
 9N1  CONST_09  C7   N2   C1   C4    180.00   0.0  0
 9N1  CONST_10  C15  C16  C11  C4      0.00   0.0  0
 9N1  CONST_11  C29  C21  C8   C7      0.00   0.0  0
 9N1  CONST_12  C1   N3   C8   C7      0.00   0.0  0
 9N1  CONST_13  C29  C28  C19  C7      0.00   0.0  0
 9N1  CONST_14  C28  C29  C21  C8      0.00   0.0  0
 9N1  CONST_15  N2   C1   N3   C8      0.00   0.0  0
 9N1  CONST_16  C1   N2   C7   C8      0.00   0.0  0
 9N1  CONST_17  C28  C19  C7   C8      0.00   0.0  0
 9N1  CONST_18  C19  C28  C29  C21     0.00   0.0  0
 9N1  CONST_19  C1   N3   C8   C21   180.00   0.0  0
 9N1  CONST_20  N2   C7   C8   C21   180.00   0.0  0
 9N1  CONST_21  C19  C7   C8   C21     0.00   0.0  0
 9N1  CONST_22  N2   C7   C19  C28   180.00   0.0  0
 9N1  CONST_25  C1   N2   C7   C19   180.00   0.0  0
 9N1  CONST_26  C12  C9   C4   C1    180.00   0.0  0
 9N1  CONST_27  C16  C11  C4   C1    180.00   0.0  0
 9N1  CONST_28  C12  C9   C4   C11     0.00   0.0  0
 9N1  CONST_29  C12  C15  C16  C11     0.00   0.0  0
 9N1  CONST_30  C9   C12  C15  C16     0.00   0.0  0
 9N1  CONST_31  C9   C4   C11  C16     0.00   0.0  0
 9N1  CONST_32  C6   N2   C1   N3    180.00   0.0  0
 9N1  CONST_33  C6   N2   C1   C4      0.00   0.0  0
 9N1  CONST_34  C8   C7   N2   C6    180.00   0.0  0
 9N1  CONST_35  C19  C7   N2   C6      0.00   0.0  0
 9N1  CONST_36  O17  C9   C12  C15   180.00   0.0  0
 9N1  CONST_37  O17  C9   C4   C1      0.00   0.0  0
 9N1  CONST_38  O17  C9   C4   C11   180.00   0.0  0
 9N1  CONST_39  O20  C15  C16  C11   180.00   0.0  0
 9N1  CONST_40  C9   C12  C15  O20   180.00   0.0  0
 9N1  CONST_41  H2   C21  C8   N3      0.00   0.0  0
 9N1  CONST_42  H37  C12  C9   C4    180.00   0.0  0
 9N1  CONST_43  H33  C16  C11  C4    180.00   0.0  0
 9N1  CONST_44  H10  C28  C19  C7    180.00   0.0  0
 9N1  CONST_45  H31  C29  C21  C8    180.00   0.0  0
 9N1  CONST_46  H30  C19  C7   C8    180.00   0.0  0
 9N1  CONST_47  H32  C11  C16  C15   180.00   0.0  0
 9N1  CONST_48  C18  N10  C5   C6    180.00   0.0  0
 9N1  CONST_49  C18  N10  C5   O13     0.00   0.0  0
 9N1  CONST_50  H11  N10  C5   C6      0.00   0.0  0
 9N1  Var_01    C30  C35  C31  C22   -55.47  30.0  1
 9N1  Var_02    C33  C34  C32  C26   -55.10  30.0  1
 9N1  Var_03    C34  C32  C26  C18    55.42  30.0  1
 9N1  Var_04    C34  C33  C27  C18   -56.09  30.0  1
 9N1  Var_05    C32  C34  C33  C27    55.48  30.0  1
 9N1  Var_06    C35  C31  C22  C14    56.77  30.0  1
 9N1  Var_07    C35  C30  C23  C14   -56.02  30.0  1
 9N1  Var_08    C31  C35  C30  C23    55.02  30.0  1
 9N1  Var_09    C12  C9   O17  C24    -2.26  30.0  2
 9N1  Var_10    C12  C15  O20  C25   179.80  30.0  2
 9N1  Var_11    H34  C25  O20  C15  -179.86  30.0  3
 9N1  Var_12    H5   C24  O17  C9    -60.65  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
 9N1  chir_01  C6   N2   C5   C14  positiv
 9N1  chir_02  C18  N10  C26  C27  positiv
 9N1  chir_03  C14  C23  C22  C6   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
 9N1  plan-1  C4   0.020
 9N1  plan-1  C15  0.020
 9N1  plan-1  C1   0.020
 9N1  plan-1  C11  0.020
 9N1  plan-1  C16  0.020
 9N1  plan-1  O20  0.020
 9N1  plan-1  C12  0.020
 9N1  plan-1  C9   0.020
 9N1  plan-1  O17  0.020
 9N1  plan-1  H32  0.020
 9N1  plan-1  H33  0.020
 9N1  plan-1  H37  0.020
 9N1  plan-2  N3   0.020
 9N1  plan-2  C4   0.020
 9N1  plan-2  C6   0.020
 9N1  plan-2  C7   0.020
 9N1  plan-2  C8   0.020
 9N1  plan-2  C21  0.020
 9N1  plan-2  C28  0.020
 9N1  plan-2  N2   0.020
 9N1  plan-2  C19  0.020
 9N1  plan-2  C29  0.020
 9N1  plan-2  C1   0.020
 9N1  plan-2  H2   0.020
 9N1  plan-2  H10  0.020
 9N1  plan-2  H30  0.020
 9N1  plan-2  H31  0.020
 9N1  plan-3  C5   0.020
 9N1  plan-3  C6   0.020
 9N1  plan-3  N10  0.020
 9N1  plan-3  C18  0.020
 9N1  plan-3  H11  0.020
 9N1  plan-3  O13  0.020

