# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 00:04:52 2020
#   Inital geometry file: a 97 line input string
#   Ligand name: N-[(5-cyanopyrazin-2-yl)carbamoyl]-3-(difluoromethoxy)benzene-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)Oc1cccc(c1)[S](=O)(=O)NC(=O)Nc2cnc(cn2)C#N
#
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
 96D  96D  N-[(5-cyanopyrazin-2-yl)carbamoyl]-3-(difluoromethoxy)benzene-1-sulfonamide  ligand  34  25  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_96D
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
 96D  N3   N  NC1   0  -0.850  -0.1348  -1.9749   0.6595
 96D  C4   C  C     0   0.788  -1.0984  -1.1976   0.0478
 96D  C8   C  CR6   0  -0.199   2.0825  -1.2060  -0.7061
 96D  C10  C  CR16  0  -0.245   2.7918   0.2853  -2.4226
 96D  C13  C  CR16  0  -0.279   2.8391  -0.5298   0.2414
 96D  C15  C  CH1   0   0.669   3.8205   2.2687   1.4227
 96D  C20  C  CR6   0   0.138  -5.2744   1.5582   0.3633
 96D  C21  C  CR16  0  -0.039  -4.2570   1.5160  -0.5748
 96D  C24  C  CSP   0   0.067  -6.4084   2.4091   0.1762
 96D  C11  C  CR16  0  -0.285   3.5492   0.9850  -1.4963
 96D  C12  C  CR6   0   0.353   3.5657   0.5723  -0.1714
 96D  C18  C  CR16  0  -0.153  -4.2016   0.0326   1.6302
 96D  C23  C  CR6   0   0.519  -3.1639  -0.0142   0.6719
 96D  C9   C  CR16  0  -0.215   2.0421  -0.8150  -2.0344
 96D  F16  F  F     0  -0.329   3.3870   3.2327   0.5788
 96D  F17  F  F     0  -0.330   2.7287   1.8735   2.1165
 96D  N19  N  N     0  -0.343  -5.2371   0.8115   1.4705
 96D  N2   N  NH1   0  -0.762  -2.1017  -0.8470   0.9223
 96D  N22  N  N     0  -0.375  -3.2023   0.7314  -0.4143
 96D  N25  N  NS    0  -0.234  -7.3199   3.0916   0.0061
 96D  O14  O  O2    0  -0.508   4.3662   1.2301   0.7386
 96D  O5   O  O     0  -0.431  -1.0351  -0.8881  -1.1143
 96D  O6   O  OS    0  -0.636   1.9123  -3.3171   0.8487
 96D  O7   O  OS    0  -0.615   0.6777  -3.3297  -1.3391
 96D  S1   S  S     0   1.398   1.1636  -2.6200  -0.1778
 96D  H1   H  HNC1  0   0.451  -0.1232  -2.1295   1.6611
 96D  H2   H  HCR6  0   0.285   2.7818   0.6025  -3.4560
 96D  H3   H  HCR6  0   0.305   2.8817  -0.8565   1.2720
 96D  H4   H  HCH1  0   0.220   4.5684   2.6722   2.1000
 96D  H5   H  HCR6  0   0.303  -4.2915   2.1286  -1.4673
 96D  H6   H  HCR6  0   0.292   4.1394   1.8362  -1.8081
 96D  H7   H  HCR6  0   0.306  -4.1640  -0.5797   2.5239
 96D  H8   H  HCR6  0   0.292   1.4484  -1.3532  -2.7583
 96D  H9   H  HNH1  0   0.440  -2.1093  -1.2984   1.8264

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
 96D  O7   S1   double    1.445  0.020  1.445
 96D  C9   C10  aromatic  1.387  0.020  1.387
 96D  C9   C8   aromatic  1.385  0.020  1.385
 96D  C10  C11  aromatic  1.386  0.020  1.386
 96D  S1   C8   single    1.767  0.020  1.767
 96D  S1   O6   double    1.449  0.020  1.449
 96D  S1   N3   single    1.674  0.020  1.674
 96D  C8   C13  aromatic  1.388  0.020  1.388
 96D  C11  C12  aromatic  1.388  0.020  1.388
 96D  C13  C12  aromatic  1.383  0.020  1.383
 96D  C12  O14  single    1.379  0.020  1.379
 96D  F16  C15  single    1.353  0.020  1.353
 96D  N3   C4   single    1.381  0.020  1.381
 96D  O14  C15  single    1.358  0.020  1.358
 96D  C15  F17  single    1.353  0.020  1.353
 96D  C4   N2   single    1.376  0.020  1.376
 96D  C4   O5   double    1.204  0.020  1.204
 96D  N2   C23  single    1.373  0.020  1.373
 96D  C23  N22  aromatic  1.318  0.020  1.318
 96D  C23  C18  aromatic  1.413  0.020  1.413
 96D  N22  C21  aromatic  1.324  0.020  1.324
 96D  C18  N19  aromatic  1.306  0.020  1.306
 96D  C21  C20  aromatic  1.385  0.020  1.385
 96D  N19  C20  aromatic  1.336  0.020  1.336
 96D  C20  C24  single    1.430  0.020  1.430
 96D  C24  N25  triple    1.151  0.020  1.151
 96D  N3   H1   single    0.860  0.020  1.020
 96D  C10  H2   single    0.930  0.020  1.080
 96D  C13  H3   single    0.930  0.020  1.080
 96D  C15  H4   single    0.970  0.020  1.090
 96D  C21  H5   single    0.930  0.020  1.080
 96D  C11  H6   single    0.930  0.020  1.080
 96D  C18  H7   single    0.930  0.020  1.080
 96D  C9   H8   single    0.930  0.020  1.080
 96D  N2   H9   single    0.860  0.020  1.020

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
 96D  H1   N3   S1   115.24  3.000
 96D  H1   N3   C4   122.12  3.000
 96D  S1   N3   C4   122.45  3.000
 96D  O5   C4   N2   125.87  3.000
 96D  O5   C4   N3   122.37  3.000
 96D  N2   C4   N3   111.76  3.000
 96D  S1   C8   C9   119.83  3.000
 96D  S1   C8   C13  117.97  3.000
 96D  C9   C8   C13  122.20  3.000
 96D  H2   C10  C9   119.69  3.000
 96D  H2   C10  C11  119.73  3.000
 96D  C9   C10  C11  120.58  3.000
 96D  H3   C13  C12  120.27  3.000
 96D  H3   C13  C8   121.64  3.000
 96D  C12  C13  C8   118.08  3.000
 96D  H4   C15  O14  108.74  3.000
 96D  H4   C15  F17  110.14  3.000
 96D  O14  C15  F17  111.06  3.000
 96D  H4   C15  F16  110.17  3.000
 96D  F17  C15  F16  105.64  3.000
 96D  O14  C15  F16  111.07  3.000
 96D  N19  C20  C24  117.59  3.000
 96D  C24  C20  C21  120.81  3.000
 96D  N19  C20  C21  121.60  3.000
 96D  H5   C21  N22  117.41  3.000
 96D  H5   C21  C20  121.18  3.000
 96D  N22  C21  C20  121.41  3.000
 96D  N25  C24  C20  180.00  3.000
 96D  H6   C11  C12  120.18  3.000
 96D  H6   C11  C10  120.18  3.000
 96D  C12  C11  C10  119.63  3.000
 96D  O14  C12  C11  119.67  3.000
 96D  O14  C12  C13  119.22  3.000
 96D  C11  C12  C13  121.04  3.000
 96D  H7   C18  N19  117.73  3.000
 96D  H7   C18  C23  120.99  3.000
 96D  N19  C18  C23  121.28  3.000
 96D  N22  C23  N2   121.07  3.000
 96D  N22  C23  C18  121.24  3.000
 96D  N2   C23  C18  117.68  3.000
 96D  H8   C9   C10  120.33  3.000
 96D  H8   C9   C8   121.20  3.000
 96D  C10  C9   C8   118.46  3.000
 96D  C18  N19  C20  117.19  3.000
 96D  H9   N2   C23  115.37  3.000
 96D  H9   N2   C4   117.39  3.000
 96D  C23  N2   C4   127.06  3.000
 96D  C23  N22  C21  117.28  3.000
 96D  C12  O14  C15  117.64  3.000
 96D  O7   S1   O6   120.44  3.000
 96D  O6   S1   C8   109.15  3.000
 96D  O7   S1   C8   109.12  3.000
 96D  O6   S1   N3   103.40  3.000
 96D  C8   S1   N3   104.15  3.000
 96D  O7   S1   N3   109.29  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
 96D  CONST_01  C11  C10  C9   C8      0.00   0.0  0
 96D  CONST_02  C11  C12  C13  C8      0.00   0.0  0
 96D  CONST_03  C13  C8   C9   C10     0.00   0.0  0
 96D  CONST_04  C13  C12  C11  C10     0.00   0.0  0
 96D  CONST_05  C23  N22  C21  C20     0.00   0.0  0
 96D  CONST_06  C23  C18  N19  C20     0.00   0.0  0
 96D  CONST_07  C18  C23  N22  C21     0.00   0.0  0
 96D  CONST_08  C18  N19  C20  C21     0.00   0.0  0
 96D  CONST_09  C9   C10  C11  C12     0.00   0.0  0
 96D  CONST_10  C9   C8   C13  C12     0.00   0.0  0
 96D  CONST_11  N22  C23  C18  N19     0.00   0.0  0
 96D  CONST_12  N22  C21  C20  N19     0.00   0.0  0
 96D  CONST_13  O14  C12  C13  C8    180.00   0.0  0
 96D  CONST_14  S1   C8   C9   C10   180.00   0.0  0
 96D  CONST_15  O14  C12  C11  C10   180.00   0.0  0
 96D  CONST_16  N2   C23  N22  C21   180.00   0.0  0
 96D  CONST_17  N22  C21  C20  C24   180.00   0.0  0
 96D  CONST_18  C18  N19  C20  C24   180.00   0.0  0
 96D  CONST_19  S1   C8   C13  C12   180.00   0.0  0
 96D  CONST_20  N2   C23  C18  N19   180.00   0.0  0
 96D  CONST_21  H2   C10  C9   C8    180.00   0.0  0
 96D  CONST_22  H8   C9   C8   C13   180.00   0.0  0
 96D  CONST_23  H6   C11  C12  C13   180.00   0.0  0
 96D  CONST_24  H7   C18  N19  C20   180.00   0.0  0
 96D  CONST_25  H3   C13  C12  C11   180.00   0.0  0
 96D  CONST_26  H5   C21  N22  C23   180.00   0.0  0
 96D  CONST_27  N22  C23  N2   C4      0.00   0.0  0
 96D  CONST_28  C18  C23  N2   C4    180.00   0.0  0
 96D  CONST_29  H9   N2   C23  C18     0.00   0.0  0
 96D  CONST_30  O5   C4   N2   C23     0.00   0.0  0
 96D  CONST_31  C23  N2   C4   N3    180.00   0.0  0
 96D  CONST_32  S1   N3   C4   O5      0.00   0.0  0
 96D  CONST_33  S1   N3   C4   N2    180.00   0.0  0
 96D  CONST_34  H1   N3   C4   O5    180.00   0.0  0
 96D  Var_01    C9   C8   S1   N3   -105.62  30.0  2
 96D  Var_02    C11  C12  O14  C15    91.42  30.0  1
 96D  Var_03    C8   S1   N3   C4     64.59  30.0  1
 96D  Var_04    F16  C15  O14  C12   -59.10  30.0  3

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
 96D  plan-1  C20  0.020
 96D  plan-1  C21  0.020
 96D  plan-1  C24  0.020
 96D  plan-1  C18  0.020
 96D  plan-1  C23  0.020
 96D  plan-1  N19  0.020
 96D  plan-1  N2   0.020
 96D  plan-1  N22  0.020
 96D  plan-1  N25  0.020
 96D  plan-1  H5   0.020
 96D  plan-1  H7   0.020
 96D  plan-2  C8   0.020
 96D  plan-2  C10  0.020
 96D  plan-2  C13  0.020
 96D  plan-2  C11  0.020
 96D  plan-2  C12  0.020
 96D  plan-2  C9   0.020
 96D  plan-2  O14  0.020
 96D  plan-2  S1   0.020
 96D  plan-2  H2   0.020
 96D  plan-2  H3   0.020
 96D  plan-2  H6   0.020
 96D  plan-2  H8   0.020
 96D  plan-3  N3   0.020
 96D  plan-3  C4   0.020
 96D  plan-3  C23  0.020
 96D  plan-3  N2   0.020
 96D  plan-3  O5   0.020
 96D  plan-3  S1   0.020
 96D  plan-3  H1   0.020
 96D  plan-3  H9   0.020

