# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 10:01:26 2020
#   Inital geometry file: a 172 line input string
#   Ligand name: (2S)-2-cyclohexyl-2-[2-(2,4-dimethoxyphenyl)-1H-benzimidazol-1-yl]-N-(2,6-dimethylphenyl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(c(OC)c1)c2nc3ccccc3n2[C@@H](C4CCCCC4)C(=O)Nc5c(C)cccc5C
#
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
 9N4  9N4  (2S)-2-cyclohexyl-2-[2-(2,4-dimethoxyphenyl)-1H-benzimidazol-1-yl]-N-(2,6-dimethylphenyl)acetamide  ligand  72  37  .  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_9N4
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
 9N4  N3   N  N     0  -0.459   1.8863   1.1405  -2.2106
 9N4  C4   C  CR6   0  -0.194   1.8439  -0.7831  -0.6827
 9N4  C5   C  C     0   0.575  -1.6716   0.3351   0.1800
 9N4  C7   C  CH1   0  -0.228  -0.2993   0.8186   0.6539
 9N4  C8   C  CR56  0   0.342   0.2527   2.4140  -1.2610
 9N4  C10  C  CR6   0   0.219  -2.9164  -1.6568  -0.4691
 9N4  C13  C  CR16  0  -0.481   3.2219  -2.1611   0.7487
 9N4  C15  C  CR6   0   0.097  -3.6199  -2.4723   0.4217
 9N4  C17  C  CH1   0  -0.259  -0.3959   1.8487   1.7783
 9N4  C21  C  CR16  0  -0.298  -0.6065   3.5056  -1.1510
 9N4  C24  C  CR16  0  -0.223  -5.1765  -2.9754  -1.3525
 9N4  C26  C  CR16  0  -0.340  -4.7534  -3.1323  -0.0414
 9N4  C28  C  CH3   0  -0.730  -3.1582  -2.6405   1.8395
 9N4  C32  C  CH3   0  -0.439   2.5607  -5.6786   0.1773
 9N4  C18  C  CR6   0   0.414   2.6439  -3.3089   0.1974
 9N4  C19  C  CR16  0  -0.400   1.6759  -3.2011  -0.7973
 9N4  C12  C  CR16  0  -0.267   1.2966  -1.9349  -1.2228
 9N4  C11  C  CR6   0   0.411   2.8292  -0.9067   0.3102
 9N4  O20  O  O2    0  -0.460   3.3291   0.2452   0.7767
 9N4  C31  C  CH3   0  -0.448   4.2910   0.2073   1.8148
 9N4  C1   C  CR5   0   0.455   1.4169   0.5459  -1.1525
 9N4  C9   C  CR56  0   0.124   1.1858   2.3172  -2.3069
 9N4  C23  C  CR16  0  -0.340   1.2935   3.3308  -3.2585
 9N4  C34  C  CR16  0  -0.273   0.4545   4.4220  -3.1416
 9N4  C33  C  CR16  0  -0.273  -0.4834   4.5027  -2.1021
 9N4  N2   N  NR5   0  -0.545   0.4345   1.2664  -0.5197
 9N4  C29  C  CH2   0  -0.430  -1.0921   1.2199   2.9889
 9N4  C36  C  CH2   0  -0.430  -1.1836   2.2048   4.1504
 9N4  C37  C  CH2   0  -0.432   0.1883   2.7443   4.5372
 9N4  C35  C  CH2   0  -0.432   0.8871   3.3636   3.3326
 9N4  C30  C  CH2   0  -0.418   0.9828   2.3713   2.1786
 9N4  O14  O  O     0  -0.448  -2.5834   1.1035  -0.0561
 9N4  N6   N  NH1   0  -0.742  -1.7519  -1.0000  -0.0000
 9N4  C25  C  CR16  0  -0.339  -4.4616  -2.1660  -2.2210
 9N4  C16  C  CR6   0   0.119  -3.3158  -1.4967  -1.7987
 9N4  C27  C  CH3   0  -0.746  -2.5415  -0.6465  -2.7611
 9N4  H1   H  HCH1  0   0.286   0.2637  -0.0315   1.0473
 9N4  H2   H  HCR6  0   0.291   3.9774  -2.2828   1.5136
 9N4  H3   H  HCH1  0   0.242  -1.0068   2.6943   1.4483
 9N4  H4   H  HCR6  0   0.268  -1.3570   3.5819  -0.3793
 9N4  H5   H  HCR6  0   0.256  -6.0628  -3.4903  -1.7000
 9N4  H6   H  HCR6  0   0.252  -5.3096  -3.7706   0.6339
 9N4  H7   H  HCH3  0   0.246  -2.9555  -1.6817   2.3186
 9N4  H8   H  HCH3  0   0.254  -3.9095  -3.1596   2.4320
 9N4  H9   H  HCH3  0   0.249  -2.2378  -3.2269   1.8961
 9N4  H10  H  HCH3  0   0.263   3.0572  -6.4850   0.7107
 9N4  H11  H  HCH3  0   0.232   1.4842  -5.7538   0.3472
 9N4  H12  H  HCH3  0   0.233   2.7596  -5.7873  -0.8913
 9N4  H13  H  HCR6  0   0.284   1.2150  -4.0685  -1.2473
 9N4  H14  H  HCR6  0   0.277   0.5488  -1.8492  -2.0014
 9N4  H15  H  HCH3  0   0.234   3.9008  -0.2798   2.7115
 9N4  H16  H  HCH3  0   0.240   5.2041  -0.3036   1.5008
 9N4  H17  H  HCH3  0   0.265   4.5286   1.2412   2.0504
 9N4  H18  H  HCR6  0   0.254   2.0142   3.2558  -4.0625
 9N4  H19  H  HCR6  0   0.253   0.5149   5.2256  -3.8636
 9N4  H20  H  HCR6  0   0.255  -1.1353   5.3644  -2.0445
 9N4  H21  H  HCH2  0   0.243  -2.0972   0.8799   2.7248
 9N4  H22  H  HCH2  0   0.218  -0.5315   0.3311   3.3023
 9N4  H23  H  HCH2  0   0.214  -1.8340   3.0377   3.8621
 9N4  H24  H  HCH2  0   0.232  -1.6603   1.7211   5.0057
 9N4  H25  H  HCH2  0   0.229   0.0934   3.4777   5.3413
 9N4  H26  H  HCH2  0   0.210   0.8020   1.9263   4.9298
 9N4  H27  H  HCH2  0   0.213   0.3344   4.2513   3.0066
 9N4  H28  H  HCH2  0   0.230   1.8875   3.7059   3.6073
 9N4  H29  H  HCH2  0   0.219   1.6099   1.5266   2.4829
 9N4  H30  H  HCH2  0   0.239   1.4816   2.8371   1.3266
 9N4  H31  H  HNH1  0   0.403  -0.9811  -1.5682   0.3209
 9N4  H32  H  HCR6  0   0.251  -4.7873  -2.0580  -3.2484
 9N4  H33  H  HCH3  0   0.257  -2.7428   0.4147  -2.6095
 9N4  H34  H  HCH3  0   0.240  -1.4660  -0.7861  -2.6512
 9N4  H35  H  HCH3  0   0.254  -2.8057  -0.8895  -3.7889
 9N4  O22  O  O2    0  -0.466   3.0922  -4.4719   0.6918

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
 9N4  C31  O20  single    1.416  0.020  1.416
 9N4  C23  C34  aromatic  1.381  0.020  1.381
 9N4  C23  C9   aromatic  1.394  0.020  1.394
 9N4  O20  C11  single    1.339  0.020  1.339
 9N4  N3   C9   aromatic  1.373  0.020  1.373
 9N4  N3   C1   aromatic  1.301  0.020  1.301
 9N4  C34  C33  aromatic  1.402  0.020  1.402
 9N4  C9   C8   aromatic  1.405  0.020  1.405
 9N4  C11  C13  aromatic  1.386  0.020  1.386
 9N4  C11  C4   aromatic  1.404  0.020  1.404
 9N4  C13  C18  aromatic  1.398  0.020  1.398
 9N4  C32  O22  single    1.415  0.020  1.415
 9N4  C1   C4   single    1.473  0.020  1.473
 9N4  C1   N2   aromatic  1.373  0.020  1.373
 9N4  C4   C12  aromatic  1.385  0.020  1.385
 9N4  C25  C24  aromatic  1.386  0.020  1.386
 9N4  C25  C16  aromatic  1.393  0.020  1.393
 9N4  C18  O22  single    1.341  0.020  1.341
 9N4  C18  C19  aromatic  1.392  0.020  1.392
 9N4  C27  C16  single    1.499  0.020  1.499
 9N4  C24  C26  aromatic  1.387  0.020  1.387
 9N4  C16  C10  aromatic  1.398  0.020  1.398
 9N4  C33  C21  aromatic  1.383  0.020  1.383
 9N4  C26  C15  aromatic  1.391  0.020  1.391
 9N4  C8   N2   aromatic  1.378  0.020  1.378
 9N4  C8   C21  aromatic  1.394  0.020  1.394
 9N4  C12  C19  aromatic  1.389  0.020  1.389
 9N4  C10  C15  aromatic  1.398  0.020  1.398
 9N4  C10  N6   single    1.417  0.020  1.417
 9N4  C15  C28  single    1.501  0.020  1.501
 9N4  N2   C7   single    1.455  0.020  1.455
 9N4  N6   C5   single    1.350  0.020  1.350
 9N4  C5   C7   single    1.530  0.020  1.530
 9N4  C5   O14  double    1.216  0.020  1.216
 9N4  C7   C17  single    1.528  0.020  1.528
 9N4  C30  C17  single    1.528  0.020  1.528
 9N4  C30  C35  single    1.525  0.020  1.525
 9N4  C17  C29  single    1.532  0.020  1.532
 9N4  C29  C36  single    1.526  0.020  1.526
 9N4  C35  C37  single    1.524  0.020  1.524
 9N4  C37  C36  single    1.524  0.020  1.524
 9N4  C7   H1   single    0.970  0.020  1.090
 9N4  C13  H2   single    0.930  0.020  1.080
 9N4  C17  H3   single    0.970  0.020  1.090
 9N4  C21  H4   single    0.930  0.020  1.080
 9N4  C24  H5   single    0.930  0.020  1.080
 9N4  C26  H6   single    0.930  0.020  1.080
 9N4  C28  H7   single    0.970  0.020  1.090
 9N4  C28  H8   single    0.970  0.020  1.090
 9N4  C28  H9   single    0.970  0.020  1.090
 9N4  C32  H10  single    0.970  0.020  1.090
 9N4  C32  H11  single    0.970  0.020  1.090
 9N4  C32  H12  single    0.970  0.020  1.090
 9N4  C19  H13  single    0.930  0.020  1.080
 9N4  C12  H14  single    0.930  0.020  1.080
 9N4  C31  H15  single    0.970  0.020  1.090
 9N4  C31  H16  single    0.970  0.020  1.090
 9N4  C31  H17  single    0.970  0.020  1.090
 9N4  C23  H18  single    0.930  0.020  1.080
 9N4  C34  H19  single    0.930  0.020  1.080
 9N4  C33  H20  single    0.930  0.020  1.080
 9N4  C29  H21  single    0.970  0.020  1.090
 9N4  C29  H22  single    0.970  0.020  1.090
 9N4  C36  H23  single    0.970  0.020  1.090
 9N4  C36  H24  single    0.970  0.020  1.090
 9N4  C37  H25  single    0.970  0.020  1.090
 9N4  C37  H26  single    0.970  0.020  1.090
 9N4  C35  H27  single    0.970  0.020  1.090
 9N4  C35  H28  single    0.970  0.020  1.090
 9N4  C30  H29  single    0.970  0.020  1.090
 9N4  C30  H30  single    0.970  0.020  1.090
 9N4  N6   H31  single    0.860  0.020  1.020
 9N4  C25  H32  single    0.930  0.020  1.080
 9N4  C27  H33  single    0.970  0.020  1.090
 9N4  C27  H34  single    0.970  0.020  1.090
 9N4  C27  H35  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
 9N4  C9   N3   C1   105.35  3.000
 9N4  C1   C4   C11  120.55  3.000
 9N4  C1   C4   C12  120.76  3.000
 9N4  C11  C4   C12  118.68  3.000
 9N4  N6   C5   O14  123.70  3.000
 9N4  O14  C5   C7   122.22  3.000
 9N4  N6   C5   C7   114.03  3.000
 9N4  H1   C7   N2   105.66  3.000
 9N4  H1   C7   C17  106.98  3.000
 9N4  N2   C7   C17  114.71  3.000
 9N4  H1   C7   C5   109.13  3.000
 9N4  C17  C7   C5   112.59  3.000
 9N4  N2   C7   C5   107.45  3.000
 9N4  N2   C8   C9   104.80  3.000
 9N4  N2   C8   C21  133.72  3.000
 9N4  C9   C8   C21  121.48  3.000
 9N4  C16  C10  N6   119.78  3.000
 9N4  N6   C10  C15  118.24  3.000
 9N4  C16  C10  C15  121.96  3.000
 9N4  H2   C13  C11  121.56  3.000
 9N4  H2   C13  C18  118.36  3.000
 9N4  C11  C13  C18  120.08  3.000
 9N4  C28  C15  C26  120.81  3.000
 9N4  C28  C15  C10  120.84  3.000
 9N4  C26  C15  C10  118.35  3.000
 9N4  H3   C17  C30  108.57  3.000
 9N4  H3   C17  C29  107.57  3.000
 9N4  C30  C17  C29  110.09  3.000
 9N4  H3   C17  C7   109.54  3.000
 9N4  C29  C17  C7   109.49  3.000
 9N4  C30  C17  C7   111.49  3.000
 9N4  H4   C21  C33  120.17  3.000
 9N4  H4   C21  C8   122.73  3.000
 9N4  C33  C21  C8   117.09  3.000
 9N4  H5   C24  C25  119.94  3.000
 9N4  H5   C24  C26  119.98  3.000
 9N4  C25  C24  C26  120.08  3.000
 9N4  H6   C26  C24  119.97  3.000
 9N4  H6   C26  C15  119.37  3.000
 9N4  C24  C26  C15  120.65  3.000
 9N4  H9   C28  H8   107.29  3.000
 9N4  H9   C28  H7   107.01  3.000
 9N4  H8   C28  H7   107.96  3.000
 9N4  H9   C28  C15  111.61  3.000
 9N4  H8   C28  C15  110.81  3.000
 9N4  H7   C28  C15  111.94  3.000
 9N4  H12  C32  H11  108.95  3.000
 9N4  H12  C32  H10  108.85  3.000
 9N4  H11  C32  H10  108.82  3.000
 9N4  H12  C32  O22  111.84  3.000
 9N4  H11  C32  O22  111.85  3.000
 9N4  H10  C32  O22  106.42  3.000
 9N4  C19  C18  O22  124.26  3.000
 9N4  C19  C18  C13  120.37  3.000
 9N4  O22  C18  C13  115.37  3.000
 9N4  H13  C19  C12  119.20  3.000
 9N4  H13  C19  C18  122.15  3.000
 9N4  C12  C19  C18  118.65  3.000
 9N4  H14  C12  C19  118.76  3.000
 9N4  H14  C12  C4   119.17  3.000
 9N4  C19  C12  C4   122.06  3.000
 9N4  O20  C11  C13  124.23  3.000
 9N4  C13  C11  C4   120.15  3.000
 9N4  O20  C11  C4   115.62  3.000
 9N4  C31  O20  C11  119.08  3.000
 9N4  H17  C31  H16  108.94  3.000
 9N4  H17  C31  H15  108.93  3.000
 9N4  H16  C31  H15  109.02  3.000
 9N4  H17  C31  O20  106.39  3.000
 9N4  H16  C31  O20  111.69  3.000
 9N4  H15  C31  O20  111.78  3.000
 9N4  N2   C1   C4   122.28  3.000
 9N4  N2   C1   N3   113.15  3.000
 9N4  C4   C1   N3   124.55  3.000
 9N4  C23  C9   C8   120.61  3.000
 9N4  C8   C9   N3   110.22  3.000
 9N4  C23  C9   N3   129.16  3.000
 9N4  H18  C23  C34  121.46  3.000
 9N4  H18  C23  C9   120.53  3.000
 9N4  C34  C23  C9   118.01  3.000
 9N4  H19  C34  C33  119.29  3.000
 9N4  H19  C34  C23  119.76  3.000
 9N4  C33  C34  C23  120.95  3.000
 9N4  H20  C33  C34  119.22  3.000
 9N4  H20  C33  C21  118.93  3.000
 9N4  C34  C33  C21  121.84  3.000
 9N4  C1   N2   C8   106.47  3.000
 9N4  C8   N2   C7   128.59  3.000
 9N4  C1   N2   C7   124.84  3.000
 9N4  H22  C29  H21  106.68  3.000
 9N4  H22  C29  C36  109.65  3.000
 9N4  H21  C29  C36  109.24  3.000
 9N4  H22  C29  C17  109.05  3.000
 9N4  H21  C29  C17  110.77  3.000
 9N4  C36  C29  C17  111.34  3.000
 9N4  H24  C36  H23  106.49  3.000
 9N4  H24  C36  C37  110.54  3.000
 9N4  H23  C36  C37  109.40  3.000
 9N4  H24  C36  C29  109.66  3.000
 9N4  H23  C36  C29  109.03  3.000
 9N4  C37  C36  C29  111.57  3.000
 9N4  H26  C37  H25  106.63  3.000
 9N4  H26  C37  C35  109.26  3.000
 9N4  H25  C37  C35  110.42  3.000
 9N4  H26  C37  C36  109.33  3.000
 9N4  H25  C37  C36  110.25  3.000
 9N4  C35  C37  C36  110.86  3.000
 9N4  H28  C35  H27  106.44  3.000
 9N4  H28  C35  C30  109.68  3.000
 9N4  H27  C35  C30  109.50  3.000
 9N4  H28  C35  C37  110.39  3.000
 9N4  H27  C35  C37  109.46  3.000
 9N4  C30  C35  C37  111.25  3.000
 9N4  H30  C30  H29  106.52  3.000
 9N4  H30  C30  C35  109.98  3.000
 9N4  H29  C30  C35  109.12  3.000
 9N4  H30  C30  C17  110.71  3.000
 9N4  H29  C30  C17  109.01  3.000
 9N4  C35  C30  C17  111.36  3.000
 9N4  H31  N6   C10  118.14  3.000
 9N4  H31  N6   C5   117.95  3.000
 9N4  C10  N6   C5   123.48  3.000
 9N4  H32  C25  C16  119.15  3.000
 9N4  H32  C25  C24  119.84  3.000
 9N4  C16  C25  C24  121.01  3.000
 9N4  C27  C16  C25  120.18  3.000
 9N4  C27  C16  C10  121.87  3.000
 9N4  C25  C16  C10  117.94  3.000
 9N4  H35  C27  H34  107.82  3.000
 9N4  H35  C27  H33  107.68  3.000
 9N4  H34  C27  H33  107.02  3.000
 9N4  H35  C27  C16  110.73  3.000
 9N4  H34  C27  C16  111.84  3.000
 9N4  H33  C27  C16  111.54  3.000
 9N4  C18  O22  C32  118.68  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
 9N4  CONST_01  C34  C23  C9   N3   180.00   0.0  0
 9N4  CONST_02  N2   C8   C9   N3     0.00   0.0  0
 9N4  CONST_03  C21  C8   C9   N3   180.00   0.0  0
 9N4  CONST_06  C8   N2   C1   N3     0.00   0.0  0
 9N4  CONST_07  C18  C13  C11  C4     0.00   0.0  0
 9N4  CONST_08  C9   N3   C1   C4   180.00   0.0  0
 9N4  CONST_09  C8   N2   C1   C4   180.00   0.0  0
 9N4  CONST_10  C18  C19  C12  C4     0.00   0.0  0
 9N4  CONST_11  C34  C23  C9   C8     0.00   0.0  0
 9N4  CONST_12  C1   N3   C9   C8     0.00   0.0  0
 9N4  CONST_13  C34  C33  C21  C8     0.00   0.0  0
 9N4  CONST_14  C24  C25  C16  C10    0.00   0.0  0
 9N4  CONST_15  C24  C26  C15  C10    0.00   0.0  0
 9N4  CONST_16  C1   C4   C11  C13  180.00   0.0  0
 9N4  CONST_17  C12  C4   C11  C13    0.00   0.0  0
 9N4  CONST_18  C12  C19  C18  C13    0.00   0.0  0
 9N4  CONST_19  C25  C24  C26  C15    0.00   0.0  0
 9N4  CONST_20  C25  C16  C10  C15    0.00   0.0  0
 9N4  CONST_21  C23  C34  C33  C21    0.00   0.0  0
 9N4  CONST_22  C23  C9   C8   C21    0.00   0.0  0
 9N4  CONST_23  C1   N2   C8   C21  180.00   0.0  0
 9N4  CONST_24  C16  C25  C24  C26    0.00   0.0  0
 9N4  CONST_25  C16  C10  C15  C26    0.00   0.0  0
 9N4  CONST_26  C11  C13  C18  C19    0.00   0.0  0
 9N4  CONST_27  C11  C4   C12  C19    0.00   0.0  0
 9N4  CONST_28  C1   C4   C12  C19  180.00   0.0  0
 9N4  CONST_31  C23  C9   N3   C1   180.00   0.0  0
 9N4  CONST_32  C9   C8   N2   C1     0.00   0.0  0
 9N4  CONST_33  C33  C34  C23  C9     0.00   0.0  0
 9N4  CONST_34  N2   C1   N3   C9     0.00   0.0  0
 9N4  CONST_35  C33  C21  C8   C9     0.00   0.0  0
 9N4  CONST_36  N2   C8   C9   C23  180.00   0.0  0
 9N4  CONST_37  N2   C8   C21  C33  180.00   0.0  0
 9N4  CONST_38  C7   N2   C1   N3   180.00   0.0  0
 9N4  CONST_39  C7   N2   C1   C4     0.00   0.0  0
 9N4  CONST_40  C9   C8   N2   C7   180.00   0.0  0
 9N4  CONST_41  C21  C8   N2   C7     0.00   0.0  0
 9N4  CONST_42  C27  C16  C10  C15  180.00   0.0  0
 9N4  CONST_43  C27  C16  C25  C24  180.00   0.0  0
 9N4  CONST_44  C28  C15  C26  C24  180.00   0.0  0
 9N4  CONST_45  N6   C10  C15  C26  180.00   0.0  0
 9N4  CONST_46  C16  C10  C15  C28  180.00   0.0  0
 9N4  CONST_47  C11  C13  C18  O22  180.00   0.0  0
 9N4  CONST_48  C12  C19  C18  O22  180.00   0.0  0
 9N4  CONST_49  O20  C11  C13  C18  180.00   0.0  0
 9N4  CONST_50  O20  C11  C4   C12  180.00   0.0  0
 9N4  CONST_51  C1   C4   C11  O20    0.00   0.0  0
 9N4  CONST_52  C25  C16  C10  N6   180.00   0.0  0
 9N4  CONST_53  H18  C23  C9   N3     0.00   0.0  0
 9N4  CONST_54  H2   C13  C11  C4   180.00   0.0  0
 9N4  CONST_55  H13  C19  C12  C4   180.00   0.0  0
 9N4  CONST_56  H20  C33  C21  C8   180.00   0.0  0
 9N4  CONST_57  H32  C25  C16  C10  180.00   0.0  0
 9N4  CONST_58  H6   C26  C15  C10  180.00   0.0  0
 9N4  CONST_59  H5   C24  C26  C15  180.00   0.0  0
 9N4  CONST_60  H19  C34  C33  C21  180.00   0.0  0
 9N4  CONST_61  H14  C12  C19  C18  180.00   0.0  0
 9N4  CONST_62  H4   C21  C8   C9   180.00   0.0  0
 9N4  CONST_66  C10  N6   C5   C7   180.00   0.0  0
 9N4  CONST_67  O14  C5   N6   C10    0.00   0.0  0
 9N4  Var_01    C37  C35  C30  C17   56.61  30.0  1
 9N4  Var_02    C37  C36  C29  C17  -55.73  30.0  1
 9N4  Var_03    C35  C37  C36  C29   55.05  30.0  1
 9N4  Var_04    C30  C35  C37  C36  -55.37  30.0  1
 9N4  Var_05    C19  C18  O22  C32    0.21  30.0  2
 9N4  Var_06    H33  C27  C16  C10  -78.17  30.0  2
 9N4  Var_07    H7   C28  C15  C10   49.43  30.0  2
 9N4  Var_08    H10  C32  O22  C18  179.97  30.0  3
 9N4  Var_09    H15  C31  O20  C11  -59.56  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
 9N4  chir_01  C7   N2   C5   C17  positiv
 9N4  chir_02  C17  C29  C30  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
 9N4  plan-1  C4   0.020
 9N4  plan-1  C13  0.020
 9N4  plan-1  C18  0.020
 9N4  plan-1  C19  0.020
 9N4  plan-1  C12  0.020
 9N4  plan-1  C11  0.020
 9N4  plan-1  O20  0.020
 9N4  plan-1  C1   0.020
 9N4  plan-1  H2   0.020
 9N4  plan-1  H13  0.020
 9N4  plan-1  H14  0.020
 9N4  plan-1  O22  0.020
 9N4  plan-2  C10  0.020
 9N4  plan-2  C15  0.020
 9N4  plan-2  C24  0.020
 9N4  plan-2  C26  0.020
 9N4  plan-2  C28  0.020
 9N4  plan-2  N6   0.020
 9N4  plan-2  C25  0.020
 9N4  plan-2  C16  0.020
 9N4  plan-2  C27  0.020
 9N4  plan-2  H5   0.020
 9N4  plan-2  H6   0.020
 9N4  plan-2  H32  0.020
 9N4  plan-3  N3   0.020
 9N4  plan-3  C4   0.020
 9N4  plan-3  C7   0.020
 9N4  plan-3  C8   0.020
 9N4  plan-3  C21  0.020
 9N4  plan-3  C1   0.020
 9N4  plan-3  C9   0.020
 9N4  plan-3  C23  0.020
 9N4  plan-3  C34  0.020
 9N4  plan-3  C33  0.020
 9N4  plan-3  N2   0.020
 9N4  plan-3  H4   0.020
 9N4  plan-3  H18  0.020
 9N4  plan-3  H19  0.020
 9N4  plan-3  H20  0.020
 9N4  plan-4  C5   0.020
 9N4  plan-4  C7   0.020
 9N4  plan-4  C10  0.020
 9N4  plan-4  O14  0.020
 9N4  plan-4  N6   0.020
 9N4  plan-4  H31  0.020

