# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jul  3 05:32:49 2020
#   Inital geometry file: a 176 line input string
#   Ligand name: N-(2-{2-[(6R,9S)-2,2-dioxo-2lambda~6~-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl}-3-fluorophenyl)-3,3-bis(4-fluorophenyl)propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(cc1)C(CC(=O)Nc2cccc(F)c2CC[C@H]3CN[C@@H]4CCC[S](=O)(=O)[N@]3C4)c5ccc(F)cc5
#
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
 CN4  CN4  N-(2-{2-[(6R,9S)-2,2-dioxo-2lambda~6~-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl}-3-fluorophenyl)-3,3-bis(4-fluorophenyl)propanamide  ligand  72  40  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_CN4
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
 CN4  C2   C  CH2    0  -0.298  -4.8949  -0.9969  -0.2599
 CN4  C3   C  CH1    0  -0.126  -3.7794  -0.1060   0.2764
 CN4  C5   C  CH2    0  -0.480  -2.5920  -3.9971   0.5898
 CN4  C7   C  CH2    0  -0.426  -3.6148   1.2073  -0.4825
 CN4  C9   C  CR6    0  -0.133  -2.1350   3.2483  -0.6187
 CN4  C10  C  CR6    0   0.511  -2.7897   4.4577  -0.7873
 CN4  C11  C  CR16   0  -0.416  -2.3433   5.4710  -1.6106
 CN4  C12  C  CR16   0  -0.250  -1.1768   5.2493  -2.3230
 CN4  C13  C  CR16   0  -0.316  -0.4838   4.0547  -2.2095
 CN4  C15  C  C      0   0.586   0.9895   1.5019  -1.5231
 CN4  C18  C  CR6    0   0.194   3.2055  -1.6040  -0.8940
 CN4  C20  C  CR16   0  -0.400   2.8868  -3.8914  -0.1605
 CN4  C21  C  CR6    0   0.512   4.0402  -4.2486  -0.8315
 CN4  C22  C  CR16   0  -0.395   4.7876  -3.3274  -1.5368
 CN4  F2   F  F      0  -0.313  -3.9302   4.6577  -0.1025
 CN4  C14  C  CR6    0   0.342  -0.9539   3.0532  -1.3583
 CN4  N2   N  NH1    0  -0.767  -0.3010   1.8203  -1.2230
 CN4  O2   O  O      0  -0.450   1.7998   2.2925  -1.9631
 CN4  C16  C  CH2    0  -0.620   1.3288   0.0414  -1.2972
 CN4  C17  C  CH1    0  -0.425   2.7982  -0.1450  -0.9239
 CN4  C24  C  CR6    0   0.172   3.1584   0.5493   0.3748
 CN4  C29  C  CR16   0  -0.311   2.3441   0.4886   1.5032
 CN4  C28  C  CR16   0  -0.395   2.7079   1.1155   2.6874
 CN4  C27  C  CR6    0   0.511   3.9006   1.8092   2.7314
 CN4  F1   F  F      0  -0.317   4.2557   2.4238   3.8726
 CN4  C26  C  CR16   0  -0.396   4.7370   1.8920   1.6357
 CN4  C25  C  CR16   0  -0.292   4.3530   1.2586   0.4625
 CN4  C23  C  CR16   0  -0.310   4.3578  -2.0075  -1.5622
 CN4  F    F  F      0  -0.317   4.4448  -5.5295  -0.7987
 CN4  C19  C  CR16   0  -0.317   2.4780  -2.5661  -0.1969
 CN4  C8   C  CH2    0  -0.553  -2.7080   2.1868   0.2767
 CN4  N    N  NH1    0  -0.596  -4.5225  -1.5752  -1.5334
 CN4  N1   N  N      0  -0.592  -2.4876  -0.8220   0.2592
 CN4  C    C  CH2    0  -0.357  -2.1979  -1.5259  -0.9951
 CN4  S    S  S     -1   1.377  -1.9292  -1.5189   1.6483
 CN4  O    O  OS     0  -0.657  -2.3150  -0.6610   2.7590
 CN4  O1   O  OS     0  -0.663  -0.5092  -1.7891   1.4434
 CN4  C4   C  CH2    0  -0.607  -2.7492  -3.0982   1.8123
 CN4  C6   C  CH2    0  -0.474  -3.5375  -3.7111  -0.5779
 CN4  C1   C  CH1    0  -0.089  -3.3420  -2.4252  -1.4335
 CN4  H1   H  HCH2   0   0.211  -5.1360  -1.7493   0.5062
 CN4  H2   H  HCH2   0   0.256  -5.7961  -0.3951  -0.3880
 CN4  H3   H  HCH1   0   0.286  -4.0193   0.1382   1.3117
 CN4  H4   H  HCH2   0   0.253  -1.5489  -4.0205   0.2662
 CN4  H5   H  HCH2   0   0.278  -2.8071  -5.0097   0.9362
 CN4  H6   H  HCH2   0   0.249  -3.2412   1.0214  -1.4924
 CN4  H7   H  HCH2   0   0.261  -4.5993   1.6609  -0.6158
 CN4  H8   H  HCR6   0   0.276  -2.8937   6.3986  -1.6920
 CN4  H9   H  HCR6   0   0.269  -0.8005   6.0166  -2.9859
 CN4  H10  H  HCR6   0   0.280   0.4126   3.9112  -2.7885
 CN4  H11  H  HCR6   0   0.277   2.3151  -4.6324   0.3828
 CN4  H12  H  HCR6   0   0.279   5.6859  -3.6299  -2.0591
 CN4  H13  H  HNH1   0   0.408  -0.8318   1.0845  -0.7850
 CN4  H14  H  HCH2   0   0.252   0.6664  -0.4069  -0.5541
 CN4  H15  H  HCH2   0   0.310   1.1238  -0.4844  -2.2355
 CN4  H16  H  HCH1   0   0.283   3.3894   0.3277  -1.7107
 CN4  H17  H  HCR6   0   0.258   1.4092  -0.0578   1.4875
 CN4  H18  H  HCR6   0   0.278   2.0697   1.0635   3.5597
 CN4  H19  H  HCR6   0   0.279   5.6655   2.4453   1.6915
 CN4  H20  H  HCR6   0   0.260   5.0009   1.3209  -0.4035
 CN4  H21  H  HCR6   0   0.262   4.9356  -1.2816  -2.1215
 CN4  H22  H  HCR6   0   0.275   1.5731  -2.2977   0.3315
 CN4  H23  H  HCH2   0   0.281  -3.2775   2.6431   1.0860
 CN4  H24  H  HCH2   0   0.244  -1.9040   1.6412   0.7774
 CN4  H25  H  HNH1   0   0.361  -5.2987  -2.0999  -1.9149
 CN4  H27  H  HCH2   0   0.270  -2.0435  -0.7729  -1.7716
 CN4  H28  H  HCH2   0   0.282  -1.2623  -2.0750  -0.9077
 CN4  H29  H  HCH2   0   0.295  -3.7992  -2.8990   2.0344
 CN4  H30  H  HCH2   0   0.319  -2.3023  -3.5539   2.6987
 CN4  H31  H  HCH2   0   0.258  -3.4683  -4.5667  -1.2516
 CN4  H32  H  HCH2   0   0.241  -4.5606  -3.7328  -0.1921
 CN4  H33  H  HCH1   0   0.262  -3.0966  -2.7390  -2.4505

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
 CN4  F1   C27  single    1.344  0.020  1.344
 CN4  C27  C26  aromatic  1.381  0.020  1.381
 CN4  C27  C28  aromatic  1.380  0.020  1.380
 CN4  C26  C25  aromatic  1.387  0.020  1.387
 CN4  C28  C29  aromatic  1.388  0.020  1.388
 CN4  C25  C24  aromatic  1.392  0.020  1.392
 CN4  C29  C24  aromatic  1.393  0.020  1.393
 CN4  C24  C17  single    1.516  0.020  1.516
 CN4  F    C21  single    1.344  0.020  1.344
 CN4  C20  C21  aromatic  1.381  0.020  1.381
 CN4  C20  C19  aromatic  1.387  0.020  1.387
 CN4  C21  C22  aromatic  1.380  0.020  1.380
 CN4  C19  C18  aromatic  1.393  0.020  1.393
 CN4  C22  C23  aromatic  1.388  0.020  1.388
 CN4  C18  C17  single    1.515  0.020  1.515
 CN4  C18  C23  aromatic  1.392  0.020  1.392
 CN4  C17  C16  single    1.527  0.020  1.527
 CN4  C16  C15  single    1.516  0.020  1.516
 CN4  O    S    double    1.455  0.020  1.455
 CN4  C4   S    single    1.787  0.020  1.787
 CN4  C4   C5   single    1.526  0.020  1.526
 CN4  C15  N2   single    1.363  0.020  1.363
 CN4  C15  O2   double    1.215  0.020  1.215
 CN4  S    O1   double    1.460  0.020  1.460
 CN4  S    N1   single    1.651  0.020  1.651
 CN4  C2   C3   single    1.525  0.020  1.525
 CN4  C2   N    single    1.447  0.020  1.447
 CN4  C5   C6   single    1.529  0.020  1.529
 CN4  N2   C14  single    1.402  0.020  1.402
 CN4  C3   N1   single    1.477  0.020  1.477
 CN4  C3   C7   single    1.526  0.020  1.526
 CN4  C6   C1   single    1.557  0.020  1.557
 CN4  N1   C    single    1.467  0.020  1.467
 CN4  N    C1   single    1.458  0.020  1.458
 CN4  C8   C7   single    1.536  0.020  1.536
 CN4  C8   C9   single    1.502  0.020  1.502
 CN4  C14  C9   aromatic  1.407  0.020  1.407
 CN4  C14  C13  aromatic  1.396  0.020  1.396
 CN4  C1   C    single    1.520  0.020  1.520
 CN4  C9   C10  aromatic  1.386  0.020  1.386
 CN4  C13  C12  aromatic  1.386  0.020  1.386
 CN4  C10  F2   single    1.345  0.020  1.345
 CN4  C10  C11  aromatic  1.380  0.020  1.380
 CN4  C12  C11  aromatic  1.385  0.020  1.385
 CN4  C2   H1   single    0.970  0.020  1.090
 CN4  C2   H2   single    0.970  0.020  1.090
 CN4  C3   H3   single    0.970  0.020  1.090
 CN4  C5   H4   single    0.970  0.020  1.090
 CN4  C5   H5   single    0.970  0.020  1.090
 CN4  C7   H6   single    0.970  0.020  1.090
 CN4  C7   H7   single    0.970  0.020  1.090
 CN4  C11  H8   single    0.930  0.020  1.080
 CN4  C12  H9   single    0.930  0.020  1.080
 CN4  C13  H10  single    0.930  0.020  1.080
 CN4  C20  H11  single    0.930  0.020  1.080
 CN4  C22  H12  single    0.930  0.020  1.080
 CN4  N2   H13  single    0.860  0.020  1.020
 CN4  C16  H14  single    0.970  0.020  1.090
 CN4  C16  H15  single    0.970  0.020  1.090
 CN4  C17  H16  single    0.970  0.020  1.090
 CN4  C29  H17  single    0.930  0.020  1.080
 CN4  C28  H18  single    0.930  0.020  1.080
 CN4  C26  H19  single    0.930  0.020  1.080
 CN4  C25  H20  single    0.930  0.020  1.080
 CN4  C23  H21  single    0.930  0.020  1.080
 CN4  C19  H22  single    0.930  0.020  1.080
 CN4  C8   H23  single    0.970  0.020  1.090
 CN4  C8   H24  single    0.970  0.020  1.090
 CN4  N    H25  single    0.890  0.020  1.040
 CN4  C    H27  single    0.970  0.020  1.090
 CN4  C    H28  single    0.970  0.020  1.090
 CN4  C4   H29  single    0.970  0.020  1.090
 CN4  C4   H30  single    0.970  0.020  1.090
 CN4  C6   H31  single    0.970  0.020  1.090
 CN4  C6   H32  single    0.970  0.020  1.090
 CN4  C1   H33  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
 CN4  H2   C2   H1   106.13  3.000
 CN4  H2   C2   N    109.25  3.000
 CN4  H1   C2   N    113.31  3.000
 CN4  H2   C2   C3   108.86  3.000
 CN4  H1   C2   C3   108.35  3.000
 CN4  N    C2   C3   110.77  3.000
 CN4  H3   C3   N1   108.18  3.000
 CN4  H3   C3   C7   107.66  3.000
 CN4  N1   C3   C7   108.49  3.000
 CN4  H3   C3   C2   107.68  3.000
 CN4  C7   C3   C2   114.01  3.000
 CN4  N1   C3   C2   110.64  3.000
 CN4  H5   C5   H4   105.21  3.000
 CN4  H5   C5   C6   107.10  3.000
 CN4  H4   C5   C6   111.60  3.000
 CN4  H5   C5   C4   105.78  3.000
 CN4  H4   C5   C4   110.39  3.000
 CN4  C6   C5   C4   115.97  3.000
 CN4  H7   C7   H6   105.43  3.000
 CN4  H7   C7   C8   109.13  3.000
 CN4  H6   C7   C8   111.31  3.000
 CN4  H7   C7   C3   108.72  3.000
 CN4  H6   C7   C3   110.50  3.000
 CN4  C8   C7   C3   111.53  3.000
 CN4  C8   C9   C14  122.38  3.000
 CN4  C14  C9   C10  116.98  3.000
 CN4  C8   C9   C10  120.60  3.000
 CN4  F2   C10  C11  117.96  3.000
 CN4  C11  C10  C9   124.11  3.000
 CN4  F2   C10  C9   117.93  3.000
 CN4  H8   C11  C12  121.82  3.000
 CN4  H8   C11  C10  120.66  3.000
 CN4  C12  C11  C10  117.52  3.000
 CN4  H9   C12  C13  119.20  3.000
 CN4  H9   C12  C11  119.66  3.000
 CN4  C13  C12  C11  121.14  3.000
 CN4  H10  C13  C14  120.84  3.000
 CN4  H10  C13  C12  119.15  3.000
 CN4  C14  C13  C12  120.01  3.000
 CN4  C16  C15  O2   122.12  3.000
 CN4  O2   C15  N2   124.01  3.000
 CN4  C16  C15  N2   113.84  3.000
 CN4  C19  C18  C23  118.19  3.000
 CN4  C23  C18  C17  119.49  3.000
 CN4  C19  C18  C17  122.31  3.000
 CN4  H11  C20  C19  120.77  3.000
 CN4  H11  C20  C21  120.53  3.000
 CN4  C19  C20  C21  118.70  3.000
 CN4  F    C21  C22  119.06  3.000
 CN4  C22  C21  C20  121.86  3.000
 CN4  F    C21  C20  119.08  3.000
 CN4  H12  C22  C23  120.92  3.000
 CN4  H12  C22  C21  120.64  3.000
 CN4  C23  C22  C21  118.44  3.000
 CN4  N2   C14  C13  122.22  3.000
 CN4  C13  C14  C9   120.24  3.000
 CN4  N2   C14  C9   117.53  3.000
 CN4  H13  N2   C14  116.04  3.000
 CN4  H13  N2   C15  115.09  3.000
 CN4  C14  N2   C15  128.72  3.000
 CN4  H15  C16  H14  105.81  3.000
 CN4  H15  C16  C17  109.33  3.000
 CN4  H14  C16  C17  111.54  3.000
 CN4  H15  C16  C15  107.04  3.000
 CN4  H14  C16  C15  111.17  3.000
 CN4  C17  C16  C15  111.67  3.000
 CN4  H16  C17  C24  106.88  3.000
 CN4  H16  C17  C16  106.97  3.000
 CN4  C24  C17  C16  112.46  3.000
 CN4  H16  C17  C18  106.59  3.000
 CN4  C16  C17  C18  112.39  3.000
 CN4  C24  C17  C18  111.12  3.000
 CN4  C25  C24  C29  118.22  3.000
 CN4  C29  C24  C17  122.35  3.000
 CN4  C25  C24  C17  119.42  3.000
 CN4  H17  C29  C28  117.80  3.000
 CN4  H17  C29  C24  120.99  3.000
 CN4  C28  C29  C24  121.21  3.000
 CN4  H18  C28  C27  120.53  3.000
 CN4  H18  C28  C29  120.75  3.000
 CN4  C27  C28  C29  118.72  3.000
 CN4  C26  C27  F1   119.09  3.000
 CN4  C26  C27  C28  121.88  3.000
 CN4  F1   C27  C28  119.03  3.000
 CN4  H19  C26  C25  120.96  3.000
 CN4  H19  C26  C27  120.62  3.000
 CN4  C25  C26  C27  118.42  3.000
 CN4  H20  C25  C26  118.96  3.000
 CN4  H20  C25  C24  119.49  3.000
 CN4  C26  C25  C24  121.56  3.000
 CN4  H21  C23  C22  118.77  3.000
 CN4  H21  C23  C18  119.68  3.000
 CN4  C22  C23  C18  121.54  3.000
 CN4  H22  C19  C20  118.07  3.000
 CN4  H22  C19  C18  120.66  3.000
 CN4  C20  C19  C18  121.27  3.000
 CN4  H24  C8   H23  104.66  3.000
 CN4  H24  C8   C9   110.20  3.000
 CN4  H23  C8   C9   110.25  3.000
 CN4  H24  C8   C7   110.02  3.000
 CN4  H23  C8   C7   109.00  3.000
 CN4  C9   C8   C7   112.42  3.000
 CN4  H25  N    C1   110.16  3.000
 CN4  H25  N    C2   109.98  3.000
 CN4  C1   N    C2   112.39  3.000
 CN4  S    N1   C    116.73  3.000
 CN4  C    N1   C3   114.53  3.000
 CN4  S    N1   C3   119.38  3.000
 CN4  H28  C    H27  106.46  3.000
 CN4  H28  C    C1   111.83  3.000
 CN4  H27  C    C1   108.01  3.000
 CN4  H28  C    N1   110.07  3.000
 CN4  H27  C    N1   107.74  3.000
 CN4  C1   C    N1   112.45  3.000
 CN4  C4   S    O1   107.19  3.000
 CN4  O1   S    O    118.30  3.000
 CN4  C4   S    O    109.22  3.000
 CN4  O1   S    N1   106.79  3.000
 CN4  C4   S    N1   107.16  3.000
 CN4  O    S    N1   107.67  3.000
 CN4  H30  C4   H29  107.73  3.000
 CN4  H30  C4   S    104.80  3.000
 CN4  H29  C4   S    107.38  3.000
 CN4  H30  C4   C5   111.24  3.000
 CN4  H29  C4   C5   111.70  3.000
 CN4  S    C4   C5   113.57  3.000
 CN4  H32  C6   H31  105.16  3.000
 CN4  H32  C6   C1   109.13  3.000
 CN4  H31  C6   C1   107.48  3.000
 CN4  H32  C6   C5   107.77  3.000
 CN4  H31  C6   C5   106.59  3.000
 CN4  C1   C6   C5   119.77  3.000
 CN4  H33  C1   C6   107.62  3.000
 CN4  H33  C1   C    105.63  3.000
 CN4  C6   C1   C    115.13  3.000
 CN4  H33  C1   N    106.59  3.000
 CN4  C    C1   N    106.52  3.000
 CN4  C6   C1   N    114.67  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
 CN4  CONST_01  C12  C13  C14  C9      0.00   0.0  0
 CN4  CONST_02  C12  C11  C10  C9      0.00   0.0  0
 CN4  CONST_03  C13  C14  C9   C10     0.00   0.0  0
 CN4  CONST_04  C13  C12  C11  C10     0.00   0.0  0
 CN4  CONST_05  C14  C9   C10  C11     0.00   0.0  0
 CN4  CONST_06  C14  C13  C12  C11     0.00   0.0  0
 CN4  CONST_07  C21  C20  C19  C18     0.00   0.0  0
 CN4  CONST_08  C21  C22  C23  C18     0.00   0.0  0
 CN4  CONST_09  C23  C22  C21  C20     0.00   0.0  0
 CN4  CONST_10  C23  C18  C19  C20     0.00   0.0  0
 CN4  CONST_11  C19  C20  C21  C22     0.00   0.0  0
 CN4  CONST_12  C19  C18  C23  C22     0.00   0.0  0
 CN4  CONST_13  C27  C26  C25  C24     0.00   0.0  0
 CN4  CONST_14  C27  C28  C29  C24     0.00   0.0  0
 CN4  CONST_15  C26  C27  C28  C29     0.00   0.0  0
 CN4  CONST_16  C26  C25  C24  C29     0.00   0.0  0
 CN4  CONST_17  C25  C26  C27  C28     0.00   0.0  0
 CN4  CONST_18  C25  C24  C29  C28     0.00   0.0  0
 CN4  CONST_19  N2   C14  C9   C10   180.00   0.0  0
 CN4  CONST_20  C8   C9   C10  C11   180.00   0.0  0
 CN4  CONST_21  N2   C14  C13  C12   180.00   0.0  0
 CN4  CONST_22  F2   C10  C11  C12   180.00   0.0  0
 CN4  CONST_23  C8   C9   C14  C13   180.00   0.0  0
 CN4  CONST_24  C17  C18  C19  C20   180.00   0.0  0
 CN4  CONST_25  C17  C18  C23  C22   180.00   0.0  0
 CN4  CONST_26  C14  C9   C10  F2    180.00   0.0  0
 CN4  CONST_27  C26  C25  C24  C17   180.00   0.0  0
 CN4  CONST_28  C28  C29  C24  C17   180.00   0.0  0
 CN4  CONST_29  F1   C27  C28  C29   180.00   0.0  0
 CN4  CONST_30  C25  C26  C27  F1    180.00   0.0  0
 CN4  CONST_31  F    C21  C22  C23   180.00   0.0  0
 CN4  CONST_32  C19  C20  C21  F     180.00   0.0  0
 CN4  CONST_33  H10  C13  C14  C9    180.00   0.0  0
 CN4  CONST_34  H8   C11  C10  C9    180.00   0.0  0
 CN4  CONST_35  H9   C12  C11  C10   180.00   0.0  0
 CN4  CONST_36  H11  C20  C19  C18   180.00   0.0  0
 CN4  CONST_37  H12  C22  C23  C18   180.00   0.0  0
 CN4  CONST_38  H22  C19  C20  C21   180.00   0.0  0
 CN4  CONST_39  H21  C23  C22  C21   180.00   0.0  0
 CN4  CONST_40  H19  C26  C25  C24   180.00   0.0  0
 CN4  CONST_41  H18  C28  C29  C24   180.00   0.0  0
 CN4  CONST_42  H20  C25  C24  C29   180.00   0.0  0
 CN4  CONST_43  H17  C29  C28  C27   180.00   0.0  0
 CN4  CONST_46  H13  N2   C14  C9      0.00   0.0  0
 CN4  CONST_47  C16  C15  N2   C14   180.00   0.0  0
 CN4  CONST_48  O2   C15  N2   C14     0.00   0.0  0
 CN4  Var_01    C1   N    C2   C3     61.62  30.0  1
 CN4  Var_02    N1   S    C4   C5     54.50  30.0  3
 CN4  Var_03    C6   C5   C4   S     -81.15  30.0  3
 CN4  Var_04    C1   C6   C5   C4     71.26  30.0  3
 CN4  Var_05    C25  C24  C17  C18    95.78  30.0  2
 CN4  Var_06    C19  C18  C17  C24    76.74  30.0  2
 CN4  Var_07    C9   C8   C7   C3    159.58  30.0  2
 CN4  Var_08    C14  C9   C8   C7    -85.83  30.0  2
 CN4  Var_09    C24  C17  C16  C15    62.14  30.0  3
 CN4  Var_10    C17  C16  C15  N2   -150.04  30.0  2

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
 CN4  chir_01  C3  C2  N1  C7  negativ
 CN4  chir_02  N1  S   C3  C   positiv
 CN4  chir_03  C1  N   C   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
 CN4  plan-1  C18  0.020
 CN4  plan-1  C20  0.020
 CN4  plan-1  C21  0.020
 CN4  plan-1  C22  0.020
 CN4  plan-1  C17  0.020
 CN4  plan-1  C23  0.020
 CN4  plan-1  F    0.020
 CN4  plan-1  C19  0.020
 CN4  plan-1  H11  0.020
 CN4  plan-1  H12  0.020
 CN4  plan-1  H21  0.020
 CN4  plan-1  H22  0.020
 CN4  plan-2  C9   0.020
 CN4  plan-2  C10  0.020
 CN4  plan-2  C11  0.020
 CN4  plan-2  C12  0.020
 CN4  plan-2  C13  0.020
 CN4  plan-2  F2   0.020
 CN4  plan-2  C14  0.020
 CN4  plan-2  N2   0.020
 CN4  plan-2  C8   0.020
 CN4  plan-2  H8   0.020
 CN4  plan-2  H9   0.020
 CN4  plan-2  H10  0.020
 CN4  plan-3  C17  0.020
 CN4  plan-3  C24  0.020
 CN4  plan-3  C29  0.020
 CN4  plan-3  C28  0.020
 CN4  plan-3  C27  0.020
 CN4  plan-3  F1   0.020
 CN4  plan-3  C26  0.020
 CN4  plan-3  C25  0.020
 CN4  plan-3  H17  0.020
 CN4  plan-3  H18  0.020
 CN4  plan-3  H19  0.020
 CN4  plan-3  H20  0.020
 CN4  plan-4  C15  0.020
 CN4  plan-4  C14  0.020
 CN4  plan-4  N2   0.020
 CN4  plan-4  O2   0.020
 CN4  plan-4  C16  0.020
 CN4  plan-4  H13  0.020

