# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Aug  6 04:32:04 2022
#   Inital geometry file: a 159 line input string
#   Ligand name: (2R)-2-[(4-tert-butylphenyl)(ethanesulfonyl)amino]-N-cyclohexyl-2-(pyridin-3-yl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[S](=O)(=O)N([C@@H](C(=O)NC1CCCCC1)c2cccnc2)c3ccc(cc3)C(C)(C)C
#
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
 ZJ1  ZJ1  "(2R)-2-[(4-tert-butylphenyl)(ethanesulfonyl)amino]-N-cyclohexyl-2-(pyridin-3-yl)acetamide"
  ligand  67  32  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_ZJ1
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
 ZJ1  C6   C  CR6   0   0.199  -15.9633  -27.7557  -1.6238
 ZJ1  C7   C  CT    0  -0.171  -17.2117  -27.7527  -2.4970
 ZJ1  C8   C  CH3   0  -0.664  -18.4787  -28.0583  -1.6984
 ZJ1  C9   C  CH3   0  -0.637  -17.3695  -26.3658  -3.1362
 ZJ1  C10  C  CH3   0  -0.631  -17.0720  -28.8125  -3.5971
 ZJ1  C3   C  CR6   0   0.244  -13.6241  -27.6799  -0.0653
 ZJ1  C2   C  CH2   0  -0.594  -11.2501  -29.4225   2.4161
 ZJ1  C14  C  C     0   0.556  -12.8972  -25.1692   0.7458
 ZJ1  C15  C  CH1   0  -0.053  -13.8100  -23.2699  -0.5140
 ZJ1  C16  C  CH2   0  -0.426  -15.0738  -23.8086  -1.1861
 ZJ1  C17  C  CH2   0  -0.441  -16.0740  -22.6885  -1.4481
 ZJ1  C1   C  CH3   0  -0.679  -12.5674  -29.7454   3.0902
 ZJ1  C21  C  CR6   0  -0.000  -10.9223  -26.0223   1.9510
 ZJ1  C22  C  CR16  0  -0.176   -9.6136  -25.5887   1.7983
 ZJ1  C23  C  CR16  0  -0.316   -8.8485  -25.3338   2.9254
 ZJ1  C24  C  CR16  0  -0.069   -9.4257  -25.5269   4.1700
 ZJ1  C25  C  CR16  0  -0.077  -11.4008  -26.1859   3.2493
 ZJ1  C18  C  CH2   0  -0.429  -15.4482  -21.5722  -2.2767
 ZJ1  C19  C  CH2   0  -0.437  -14.1833  -21.0397  -1.6123
 ZJ1  O1   O  OS    0  -0.643  -12.1453  -29.9614   0.0078
 ZJ1  O2   O  OS    0  -0.644  -10.1191  -28.4937   0.2254
 ZJ1  N1   N  N     0  -0.688  -12.4549  -27.5665   0.7556
 ZJ1  C4   C  CR16  0  -0.224  -14.8493  -27.9284   0.5250
 ZJ1  C5   C  CR16  0  -0.343  -16.0028  -27.9687  -0.2479
 ZJ1  C11  C  CR16  0  -0.311  -14.7129  -27.5184  -2.2014
 ZJ1  C12  C  CR16  0  -0.232  -13.5588  -27.4821  -1.4400
 ZJ1  C13  C  CH1   0  -0.261  -11.7983  -26.2489   0.7458
 ZJ1  N2   N  NH1   0  -0.626  -12.8363  -24.3249  -0.2880
 ZJ1  C20  C  CH2   0  -0.447  -13.1798  -22.1571  -1.3447
 ZJ1  N3   N  N     0  -0.395  -10.6754  -25.9482   4.3335
 ZJ1  H1   H  HCH3  0   0.230  -18.4378  -29.0403  -1.2238
 ZJ1  H2   H  HCH3  0   0.230  -18.6628  -27.3123  -0.9236
 ZJ1  H3   H  HCH3  0   0.238  -19.3411  -28.0545  -2.3666
 ZJ1  H4   H  HCH3  0   0.235  -17.4891  -25.5938  -2.3728
 ZJ1  H5   H  HCH3  0   0.229  -16.5110  -26.0953  -3.7523
 ZJ1  H6   H  HCH3  0   0.229  -18.2554  -26.3431  -3.7743
 ZJ1  H7   H  HCH3  0   0.228  -16.9621  -29.8105  -3.1690
 ZJ1  H8   H  HCH3  0   0.228  -17.9627  -28.8146  -4.2280
 ZJ1  H9   H  HCH3  0   0.230  -16.2126  -28.6298  -4.2437
 ZJ1  H10  H  HCH2  0   0.312  -10.6021  -30.3005   2.3574
 ZJ1  H11  H  HCH2  0   0.298  -10.6996  -28.6404   2.9360
 ZJ1  H12  H  HCH1  0   0.238  -14.0815  -22.8590   0.4628
 ZJ1  H13  H  HCH2  0   0.234  -15.5222  -24.5847  -0.5615
 ZJ1  H14  H  HCH2  0   0.215  -14.7962  -24.2863  -2.1320
 ZJ1  H15  H  HCH2  0   0.214  -16.4197  -22.2803  -0.4922
 ZJ1  H16  H  HCH2  0   0.234  -16.9568  -23.0902  -1.9513
 ZJ1  H17  H  HCH3  0   0.264  -12.3659  -30.0974   4.1009
 ZJ1  H18  H  HCH3  0   0.253  -13.2071  -28.8684   3.1666
 ZJ1  H19  H  HCH3  0   0.249  -13.1091  -30.5306   2.5661
 ZJ1  H20  H  HCR6  0   0.273   -9.1950  -25.4523   0.8086
 ZJ1  H21  H  HCR6  0   0.273   -7.8243  -24.9973   2.8428
 ZJ1  H22  H  HCR6  0   0.266   -8.8561  -25.3369   5.0729
 ZJ1  H23  H  HCR6  0   0.268  -12.4134  -26.5329   3.4166
 ZJ1  H24  H  HCH2  0   0.211  -15.2002  -21.9562  -3.2720
 ZJ1  H25  H  HCH2  0   0.229  -16.1658  -20.7619  -2.4245
 ZJ1  H26  H  HCH2  0   0.233  -13.7201  -20.2716  -2.2351
 ZJ1  H27  H  HCH2  0   0.215  -14.4469  -20.5556  -0.6662
 ZJ1  H28  H  HCR6  0   0.258  -14.9097  -28.0771   1.5952
 ZJ1  H29  H  HCR6  0   0.254  -16.9420  -28.1592   0.2522
 ZJ1  H30  H  HCR6  0   0.254  -14.6292  -27.3527  -3.2683
 ZJ1  H31  H  HCR6  0   0.264  -12.6064  -27.2879  -1.9191
 ZJ1  H32  H  HCH1  0   0.291  -11.1824  -26.1342  -0.1524
 ZJ1  H33  H  HNH1  0   0.403  -12.1851  -24.5199  -1.0338
 ZJ1  H34  H  HCH2  0   0.220  -12.8360  -22.5714  -2.3000
 ZJ1  H35  H  HCH2  0   0.241  -12.2983  -21.7662  -0.8308
 ZJ1  O3   O  O     0  -0.466  -13.7116  -25.0940   1.6493
 ZJ1  S1   S  S     0   1.339  -11.4280  -28.9100   0.7123

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
 ZJ1  C9   C7   single    1.535  0.020  1.535
 ZJ1  C10  C7   single    1.534  0.020  1.534
 ZJ1  C11  C12  aromatic  1.383  0.020  1.383
 ZJ1  C11  C6   aromatic  1.398  0.020  1.398
 ZJ1  C17  C18  single    1.525  0.020  1.525
 ZJ1  C17  C16  single    1.524  0.020  1.524
 ZJ1  C18  C19  single    1.525  0.020  1.525
 ZJ1  C7   C6   single    1.524  0.020  1.524
 ZJ1  C7   C8   single    1.529  0.020  1.529
 ZJ1  C16  C15  single    1.529  0.020  1.529
 ZJ1  C12  C3   aromatic  1.390  0.020  1.390
 ZJ1  C6   C5   aromatic  1.393  0.020  1.393
 ZJ1  C19  C20  single    1.525  0.020  1.525
 ZJ1  C15  C20  single    1.525  0.020  1.525
 ZJ1  C15  N2   single    1.453  0.020  1.453
 ZJ1  N2   C14  single    1.336  0.020  1.336
 ZJ1  C3   N1   single    1.433  0.020  1.433
 ZJ1  C3   C4   aromatic  1.383  0.020  1.383
 ZJ1  O2   S1   double    1.457  0.020  1.457
 ZJ1  C5   C4   aromatic  1.389  0.020  1.389
 ZJ1  O1   S1   double    1.455  0.020  1.455
 ZJ1  N1   S1   single    1.692  0.020  1.692
 ZJ1  N1   C13  single    1.472  0.020  1.472
 ZJ1  S1   C2   single    1.788  0.020  1.788
 ZJ1  C14  C13  single    1.540  0.020  1.540
 ZJ1  C14  O3   double    1.219  0.020  1.219
 ZJ1  C13  C21  single    1.507  0.020  1.507
 ZJ1  C21  C22  aromatic  1.387  0.020  1.387
 ZJ1  C21  C25  aromatic  1.393  0.020  1.393
 ZJ1  C22  C23  aromatic  1.386  0.020  1.386
 ZJ1  C2   C1   single    1.515  0.020  1.515
 ZJ1  C25  N3   aromatic  1.326  0.020  1.326
 ZJ1  C23  C24  aromatic  1.385  0.020  1.385
 ZJ1  N3   C24  aromatic  1.329  0.020  1.329
 ZJ1  C8   H1   single    0.970  0.020  1.090
 ZJ1  C8   H2   single    0.970  0.020  1.090
 ZJ1  C8   H3   single    0.970  0.020  1.090
 ZJ1  C9   H4   single    0.970  0.020  1.090
 ZJ1  C9   H5   single    0.970  0.020  1.090
 ZJ1  C9   H6   single    0.970  0.020  1.090
 ZJ1  C10  H7   single    0.970  0.020  1.090
 ZJ1  C10  H8   single    0.970  0.020  1.090
 ZJ1  C10  H9   single    0.970  0.020  1.090
 ZJ1  C2   H10  single    0.970  0.020  1.090
 ZJ1  C2   H11  single    0.970  0.020  1.090
 ZJ1  C15  H12  single    0.970  0.020  1.090
 ZJ1  C16  H13  single    0.970  0.020  1.090
 ZJ1  C16  H14  single    0.970  0.020  1.090
 ZJ1  C17  H15  single    0.970  0.020  1.090
 ZJ1  C17  H16  single    0.970  0.020  1.090
 ZJ1  C1   H17  single    0.970  0.020  1.090
 ZJ1  C1   H18  single    0.970  0.020  1.090
 ZJ1  C1   H19  single    0.970  0.020  1.090
 ZJ1  C22  H20  single    0.930  0.020  1.080
 ZJ1  C23  H21  single    0.930  0.020  1.080
 ZJ1  C24  H22  single    0.930  0.020  1.080
 ZJ1  C25  H23  single    0.930  0.020  1.080
 ZJ1  C18  H24  single    0.970  0.020  1.090
 ZJ1  C18  H25  single    0.970  0.020  1.090
 ZJ1  C19  H26  single    0.970  0.020  1.090
 ZJ1  C19  H27  single    0.970  0.020  1.090
 ZJ1  C4   H28  single    0.930  0.020  1.080
 ZJ1  C5   H29  single    0.930  0.020  1.080
 ZJ1  C11  H30  single    0.930  0.020  1.080
 ZJ1  C12  H31  single    0.930  0.020  1.080
 ZJ1  C13  H32  single    0.970  0.020  1.090
 ZJ1  N2   H33  single    0.860  0.020  1.020
 ZJ1  C20  H34  single    0.970  0.020  1.090
 ZJ1  C20  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
 ZJ1  C11  C6   C5   117.36  3.000
 ZJ1  C5   C6   C7   122.91  3.000
 ZJ1  C11  C6   C7   119.73  3.000
 ZJ1  C10  C7   C9   109.57  3.000
 ZJ1  C10  C7   C8   108.18  3.000
 ZJ1  C9   C7   C8   108.24  3.000
 ZJ1  C8   C7   C6   112.30  3.000
 ZJ1  C10  C7   C6   109.57  3.000
 ZJ1  C9   C7   C6   108.94  3.000
 ZJ1  H3   C8   H2   107.41  3.000
 ZJ1  H3   C8   H1   107.40  3.000
 ZJ1  H2   C8   H1   108.21  3.000
 ZJ1  H3   C8   C7   109.55  3.000
 ZJ1  H2   C8   C7   111.97  3.000
 ZJ1  H1   C8   C7   112.09  3.000
 ZJ1  H6   C9   H5   107.66  3.000
 ZJ1  H6   C9   H4   107.75  3.000
 ZJ1  H5   C9   H4   107.80  3.000
 ZJ1  H6   C9   C7   110.20  3.000
 ZJ1  H5   C9   C7   112.23  3.000
 ZJ1  H4   C9   C7   111.02  3.000
 ZJ1  H9   C10  H8   107.49  3.000
 ZJ1  H9   C10  H7   107.84  3.000
 ZJ1  H8   C10  H7   107.88  3.000
 ZJ1  H9   C10  C7   112.41  3.000
 ZJ1  H8   C10  C7   109.97  3.000
 ZJ1  H7   C10  C7   111.08  3.000
 ZJ1  C12  C3   C4   119.30  3.000
 ZJ1  C4   C3   N1   119.51  3.000
 ZJ1  C12  C3   N1   121.12  3.000
 ZJ1  H11  C2   H10  107.64  3.000
 ZJ1  H11  C2   S1   107.43  3.000
 ZJ1  H10  C2   S1   103.77  3.000
 ZJ1  H11  C2   C1   112.36  3.000
 ZJ1  H10  C2   C1   111.61  3.000
 ZJ1  S1   C2   C1   113.49  3.000
 ZJ1  N2   C14  O3   124.41  3.000
 ZJ1  O3   C14  C13  121.33  3.000
 ZJ1  N2   C14  C13  114.23  3.000
 ZJ1  H12  C15  C20  108.35  3.000
 ZJ1  H12  C15  N2   107.46  3.000
 ZJ1  C20  C15  N2   109.73  3.000
 ZJ1  H12  C15  C16  108.64  3.000
 ZJ1  N2   C15  C16  111.48  3.000
 ZJ1  C20  C15  C16  111.05  3.000
 ZJ1  H14  C16  H13  106.73  3.000
 ZJ1  H14  C16  C17  109.77  3.000
 ZJ1  H13  C16  C17  110.55  3.000
 ZJ1  H14  C16  C15  108.89  3.000
 ZJ1  H13  C16  C15  109.76  3.000
 ZJ1  C17  C16  C15  111.03  3.000
 ZJ1  H16  C17  H15  106.49  3.000
 ZJ1  H16  C17  C18  110.52  3.000
 ZJ1  H15  C17  C18  109.33  3.000
 ZJ1  H16  C17  C16  109.83  3.000
 ZJ1  H15  C17  C16  109.32  3.000
 ZJ1  C18  C17  C16  111.23  3.000
 ZJ1  H19  C1   H18  108.82  3.000
 ZJ1  H19  C1   H17  107.81  3.000
 ZJ1  H18  C1   H17  107.70  3.000
 ZJ1  H19  C1   C2   111.87  3.000
 ZJ1  H18  C1   C2   111.76  3.000
 ZJ1  H17  C1   C2   108.73  3.000
 ZJ1  C13  C21  C25  121.87  3.000
 ZJ1  C25  C21  C22  117.60  3.000
 ZJ1  C13  C21  C22  120.49  3.000
 ZJ1  H20  C22  C23  120.44  3.000
 ZJ1  H20  C22  C21  120.30  3.000
 ZJ1  C23  C22  C21  119.26  3.000
 ZJ1  H21  C23  C24  120.44  3.000
 ZJ1  H21  C23  C22  121.20  3.000
 ZJ1  C24  C23  C22  118.36  3.000
 ZJ1  H22  C24  N3   116.56  3.000
 ZJ1  H22  C24  C23  120.32  3.000
 ZJ1  N3   C24  C23  123.13  3.000
 ZJ1  H23  C25  N3   116.27  3.000
 ZJ1  H23  C25  C21  120.16  3.000
 ZJ1  N3   C25  C21  123.57  3.000
 ZJ1  H25  C18  H24  106.61  3.000
 ZJ1  H25  C18  C19  110.17  3.000
 ZJ1  H24  C18  C19  109.30  3.000
 ZJ1  H25  C18  C17  110.30  3.000
 ZJ1  H24  C18  C17  109.28  3.000
 ZJ1  C19  C18  C17  111.06  3.000
 ZJ1  H27  C19  H26  106.49  3.000
 ZJ1  H27  C19  C20  109.31  3.000
 ZJ1  H26  C19  C20  109.65  3.000
 ZJ1  H27  C19  C18  109.34  3.000
 ZJ1  H26  C19  C18  110.42  3.000
 ZJ1  C20  C19  C18  111.49  3.000
 ZJ1  C13  N1   S1   116.10  3.000
 ZJ1  C13  N1   C3   115.52  3.000
 ZJ1  S1   N1   C3   114.69  3.000
 ZJ1  H28  C4   C5   120.00  3.000
 ZJ1  H28  C4   C3   119.76  3.000
 ZJ1  C5   C4   C3   120.23  3.000
 ZJ1  H29  C5   C4   117.98  3.000
 ZJ1  H29  C5   C6   120.57  3.000
 ZJ1  C4   C5   C6   121.45  3.000
 ZJ1  H30  C11  C12  118.28  3.000
 ZJ1  H30  C11  C6   120.15  3.000
 ZJ1  C12  C11  C6   121.56  3.000
 ZJ1  H31  C12  C11  119.65  3.000
 ZJ1  H31  C12  C3   120.26  3.000
 ZJ1  C11  C12  C3   120.09  3.000
 ZJ1  H32  C13  N1   110.49  3.000
 ZJ1  H32  C13  C21  108.26  3.000
 ZJ1  N1   C13  C21  112.86  3.000
 ZJ1  H32  C13  C14  109.14  3.000
 ZJ1  C21  C13  C14  108.02  3.000
 ZJ1  N1   C13  C14  108.01  3.000
 ZJ1  H33  N2   C15  117.24  3.000
 ZJ1  H33  N2   C14  118.63  3.000
 ZJ1  C15  N2   C14  123.26  3.000
 ZJ1  H35  C20  H34  106.97  3.000
 ZJ1  H35  C20  C19  110.56  3.000
 ZJ1  H34  C20  C19  109.28  3.000
 ZJ1  H35  C20  C15  109.77  3.000
 ZJ1  H34  C20  C15  109.17  3.000
 ZJ1  C19  C20  C15  110.99  3.000
 ZJ1  C25  N3   C24  118.08  3.000
 ZJ1  N1   S1   O2   109.09  3.000
 ZJ1  N1   S1   O1   106.69  3.000
 ZJ1  O2   S1   O1   119.18  3.000
 ZJ1  N1   S1   C2   105.29  3.000
 ZJ1  O1   S1   C2   107.66  3.000
 ZJ1  O2   S1   C2   108.11  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
 ZJ1  CONST_01  C3   C12  C11  C6      0.00   0.0  0
 ZJ1  CONST_02  C3   C4   C5   C6      0.00   0.0  0
 ZJ1  CONST_03  C24  C23  C22  C21     0.00   0.0  0
 ZJ1  CONST_04  C24  N3   C25  C21     0.00   0.0  0
 ZJ1  CONST_05  N3   C25  C21  C22     0.00   0.0  0
 ZJ1  CONST_06  N3   C24  C23  C22     0.00   0.0  0
 ZJ1  CONST_07  C25  C21  C22  C23     0.00   0.0  0
 ZJ1  CONST_08  C25  N3   C24  C23     0.00   0.0  0
 ZJ1  CONST_09  C11  C12  C3   C4      0.00   0.0  0
 ZJ1  CONST_10  C11  C6   C5   C4      0.00   0.0  0
 ZJ1  CONST_11  C12  C11  C6   C5      0.00   0.0  0
 ZJ1  CONST_12  C12  C3   C4   C5      0.00   0.0  0
 ZJ1  CONST_13  C12  C11  C6   C7    180.00   0.0  0
 ZJ1  CONST_14  C4   C5   C6   C7    180.00   0.0  0
 ZJ1  CONST_15  C13  C21  C22  C23   180.00   0.0  0
 ZJ1  CONST_16  C11  C12  C3   N1    180.00   0.0  0
 ZJ1  CONST_17  C5   C4   C3   N1    180.00   0.0  0
 ZJ1  CONST_18  N3   C25  C21  C13   180.00   0.0  0
 ZJ1  CONST_19  H31  C12  C11  C6    180.00   0.0  0
 ZJ1  CONST_20  H28  C4   C5   C6    180.00   0.0  0
 ZJ1  CONST_21  H30  C11  C12  C3    180.00   0.0  0
 ZJ1  CONST_22  H29  C5   C4   C3    180.00   0.0  0
 ZJ1  CONST_23  H21  C23  C22  C21   180.00   0.0  0
 ZJ1  CONST_24  H23  C25  C21  C22   180.00   0.0  0
 ZJ1  CONST_25  H22  C24  C23  C22   180.00   0.0  0
 ZJ1  CONST_26  H20  C22  C23  C24   180.00   0.0  0
 ZJ1  CONST_27  H23  C25  N3   C24   180.00   0.0  0
 ZJ1  CONST_28  H20  C22  C21  C25   180.00   0.0  0
 ZJ1  CONST_29  H22  C24  N3   C25   180.00   0.0  0
 ZJ1  CONST_30  H31  C12  C3   C4    180.00   0.0  0
 ZJ1  CONST_31  H30  C11  C6   C5    180.00   0.0  0
 ZJ1  CONST_32  H29  C5   C6   C11   180.00   0.0  0
 ZJ1  CONST_33  H28  C4   C3   C12   180.00   0.0  0
 ZJ1  CONST_34  H21  C23  C24  N3    180.00   0.0  0
 ZJ1  CONST_39  C13  C14  N2   C15   180.00   0.0  0
 ZJ1  CONST_40  O3   C14  N2   C15     0.00   0.0  0
 ZJ1  CONST_41  H33  N2   C14  C13     0.00   0.0  0
 ZJ1  CONST_42  H33  N2   C14  O3    180.00   0.0  0
 ZJ1  Var_01    C18  C17  C16  C15    55.86  30.0  1
 ZJ1  Var_02    C18  C19  C20  C15   -55.54  30.0  1
 ZJ1  Var_03    C19  C18  C17  C16   -55.49  30.0  1
 ZJ1  Var_04    C20  C19  C18  C17    55.38  30.0  1
 ZJ1  Var_05    H15  C17  C16  C15   -64.97  30.0  1
 ZJ1  Var_06    H16  C17  C16  C15   178.53  30.0  1
 ZJ1  Var_07    H26  C19  C20  C15  -178.14  30.0  1
 ZJ1  Var_08    H27  C19  C20  C15    65.46  30.0  1
 ZJ1  Var_09    H24  C18  C17  C16    65.17  30.0  1
 ZJ1  Var_10    H25  C18  C17  C16  -177.94  30.0  1
 ZJ1  Var_11    H26  C19  C18  C17   177.54  30.0  1
 ZJ1  Var_12    H27  C19  C18  C17   -65.60  30.0  1
 ZJ1  Var_13    H13  C16  C17  C18   177.93  30.0  1
 ZJ1  Var_14    H14  C16  C17  C18   -64.58  30.0  1
 ZJ1  Var_15    H34  C20  C19  C18    64.91  30.0  1
 ZJ1  Var_16    H35  C20  C19  C18  -177.60  30.0  1
 ZJ1  Var_17    H15  C17  C18  C19    65.33  30.0  1
 ZJ1  Var_18    H16  C17  C18  C19  -177.77  30.0  1
 ZJ1  Var_19    H24  C18  C19  C20   -65.26  30.0  1
 ZJ1  Var_20    H25  C18  C19  C20   177.91  30.0  1
 ZJ1  Var_21    C11  C6   C7   C8    178.81  30.0  2
 ZJ1  Var_22    C5   C6   C7   C8     -2.11  30.0  2
 ZJ1  Var_23    C11  C6   C7   C9    -61.29  30.0  2
 ZJ1  Var_24    C5   C6   C7   C9    117.78  30.0  2
 ZJ1  Var_25    C11  C6   C7   C10    58.57  30.0  2
 ZJ1  Var_26    C5   C6   C7   C10  -122.36  30.0  2
 ZJ1  Var_27    O2   S1   N1   C3    119.85  30.0  3
 ZJ1  Var_28    O1   S1   N1   C3    -10.11  30.0  3
 ZJ1  Var_29    C2   S1   N1   C3   -124.32  30.0  3
 ZJ1  Var_30    H4   C9   C7   C6    -61.16  30.0  3
 ZJ1  Var_31    H5   C9   C7   C6     59.56  30.0  3
 ZJ1  Var_32    H6   C9   C7   C6    179.53  30.0  3
 ZJ1  Var_33    H7   C10  C7   C6     60.75  30.0  3
 ZJ1  Var_34    H8   C10  C7   C6   -179.90  30.0  3
 ZJ1  Var_35    H9   C10  C7   C6    -60.18  30.0  3
 ZJ1  Var_36    H1   C8   C7   C6    -60.33  30.0  3
 ZJ1  Var_37    H2   C8   C7   C6     61.51  30.0  3
 ZJ1  Var_38    H3   C8   C7   C6   -179.44  30.0  3
 ZJ1  Var_39    C13  N1   S1   C2     96.80  30.0  2
 ZJ1  Var_40    O2   S1   C2   C1    174.00  30.0  1
 ZJ1  Var_41    O1   S1   C2   C1    -56.03  30.0  1
 ZJ1  Var_42    N1   S1   C2   C1     57.51  30.0  1
 ZJ1  Var_43    C13  N1   S1   O1   -148.99  30.0  2
 ZJ1  Var_44    C13  N1   S1   O2    -19.03  30.0  2
 ZJ1  Var_45    H4   C9   C7   C8     61.21  30.0  3
 ZJ1  Var_46    H5   C9   C7   C8   -178.06  30.0  3
 ZJ1  Var_47    H6   C9   C7   C8    -58.09  30.0  3
 ZJ1  Var_48    H7   C10  C7   C8    -61.97  30.0  3
 ZJ1  Var_49    H8   C10  C7   C8     57.38  30.0  3
 ZJ1  Var_50    H9   C10  C7   C8    177.10  30.0  3
 ZJ1  Var_51    H7   C10  C7   C9   -179.77  30.0  3
 ZJ1  Var_52    H8   C10  C7   C9    -60.42  30.0  3
 ZJ1  Var_53    H9   C10  C7   C9     59.30  30.0  3
 ZJ1  Var_54    H1   C8   C7   C9    179.37  30.0  3
 ZJ1  Var_55    H2   C8   C7   C9    -58.79  30.0  3
 ZJ1  Var_56    H3   C8   C7   C9     60.25  30.0  3
 ZJ1  Var_57    H4   C9   C7   C10   178.98  30.0  3
 ZJ1  Var_58    H5   C9   C7   C10   -60.30  30.0  3
 ZJ1  Var_59    H6   C9   C7   C10    59.67  30.0  3
 ZJ1  Var_60    H1   C8   C7   C10    60.72  30.0  3
 ZJ1  Var_61    H2   C8   C7   C10  -177.44  30.0  3
 ZJ1  Var_62    H3   C8   C7   C10   -58.40  30.0  3
 ZJ1  Var_63    H17  C1   C2   S1    177.02  30.0  3
 ZJ1  Var_64    H18  C1   C2   S1    -64.23  30.0  3
 ZJ1  Var_65    H19  C1   C2   S1     58.08  30.0  3
 ZJ1  Var_66    H10  C2   S1   O1     65.31  30.0  3
 ZJ1  Var_67    H11  C2   S1   O1    179.13  30.0  3
 ZJ1  Var_68    H10  C2   S1   O2    -64.66  30.0  3
 ZJ1  Var_69    H11  C2   S1   O2     49.16  30.0  3
 ZJ1  Var_70    H10  C2   S1   N1    178.85  30.0  3
 ZJ1  Var_71    H11  C2   S1   N1    -67.33  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
 ZJ1  chir_01  C15  C16  C20  N2   positiv
 ZJ1  chir_02  C13  N1   C14  C21  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
 ZJ1  plan-1  C21  0.020
 ZJ1  plan-1  C22  0.020
 ZJ1  plan-1  C23  0.020
 ZJ1  plan-1  C24  0.020
 ZJ1  plan-1  C25  0.020
 ZJ1  plan-1  C13  0.020
 ZJ1  plan-1  N3   0.020
 ZJ1  plan-1  H20  0.020
 ZJ1  plan-1  H21  0.020
 ZJ1  plan-1  H22  0.020
 ZJ1  plan-1  H23  0.020
 ZJ1  plan-2  C6   0.020
 ZJ1  plan-2  C7   0.020
 ZJ1  plan-2  C3   0.020
 ZJ1  plan-2  N1   0.020
 ZJ1  plan-2  C4   0.020
 ZJ1  plan-2  C5   0.020
 ZJ1  plan-2  C11  0.020
 ZJ1  plan-2  C12  0.020
 ZJ1  plan-2  H28  0.020
 ZJ1  plan-2  H29  0.020
 ZJ1  plan-2  H30  0.020
 ZJ1  plan-2  H31  0.020
 ZJ1  plan-3  C3   0.020
 ZJ1  plan-3  N1   0.020
 ZJ1  plan-3  C13  0.020
 ZJ1  plan-3  S1   0.020
 ZJ1  plan-4  C14  0.020
 ZJ1  plan-4  C15  0.020
 ZJ1  plan-4  C13  0.020
 ZJ1  plan-4  N2   0.020
 ZJ1  plan-4  H33  0.020
 ZJ1  plan-4  O3   0.020

