# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 20:30:45 2021
#   Inital geometry file: a 103 line input string
#   Ligand name: 3,5-diphenylbenzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1cc(cc(c1)c2ccccc2)c3ccccc3
#
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
 MKQ  MKQ  3,5-diphenylbenzenesulfonamide  ligand  37  22  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MKQ
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
 MKQ  O3   O  OS    0  -0.652  18.5528   3.7310  13.0362
 MKQ  C22  C  CR16  0  -0.308  23.3929   7.6299  14.6961
 MKQ  C20  C  CR16  0  -0.262  24.8201   7.6500  12.7582
 MKQ  C21  C  CR16  0  -0.239  24.6345   7.8532  14.1195
 MKQ  C17  C  CR6   0   0.083  22.3160   7.2003  13.9196
 MKQ  C16  C  CR16  0  -0.305  18.0183   8.0968  18.2133
 MKQ  C13  C  CR16  0  -0.240  18.5722  10.8078  18.0391
 MKQ  C18  C  CR16  0  -0.305  22.5139   6.9956  12.5536
 MKQ  C14  C  CR16  0  -0.262  17.8417  10.3207  19.1151
 MKQ  C15  C  CR16  0  -0.239  17.5661   8.9622  19.1984
 MKQ  C12  C  CR16  0  -0.307  19.0268   9.9423  17.0553
 MKQ  C11  C  CR6   0   0.083  18.7557   8.5755  17.1297
 MKQ  C9   C  CR6   0   0.133  19.2446   7.6500  16.0877
 MKQ  C8   C  CR16  0  -0.367  20.5009   7.8294  15.5093
 MKQ  C7   C  CR6   0   0.131  20.9887   6.9740  14.5261
 MKQ  C6   C  CR16  0  -0.316  20.1989   5.8986  14.1194
 MKQ  C5   C  CR6   0  -0.167  18.9506   5.7231  14.6894
 MKQ  C10  C  CR16  0  -0.323  18.4580   6.5859  15.6582
 MKQ  O4   O  OS    0  -0.655  16.5658   4.7641  14.1885
 MKQ  S2   S  S     0   1.363  17.9525   4.3309  14.2148
 MKQ  N1   N  NC2   0  -0.879  18.0688   3.2198  15.4166
 MKQ  C19  C  CR16  0  -0.240  23.7559   7.2183  11.9776
 MKQ  H2   H  HCR6  0   0.260  25.7889   7.8262  12.3093
 MKQ  H3   H  HCR6  0   0.260  25.4611   8.1797  14.7371
 MKQ  H4   H  HCR6  0   0.257  17.8141   7.0370  18.3035
 MKQ  H5   H  HCR6  0   0.261  18.7866  11.8657  17.9619
 MKQ  H6   H  HCR6  0   0.259  21.6860   6.6807  11.9302
 MKQ  H7   H  HCR6  0   0.260  17.4889  10.9956  19.8838
 MKQ  H8   H  HCR6  0   0.261  17.0049   8.5718  20.0371
 MKQ  H9   H  HCR6  0   0.259  19.5791  10.3387  16.2125
 MKQ  H10  H  HCR6  0   0.269  21.1120   8.6623  15.8348
 MKQ  H11  H  HCR6  0   0.284  20.5669   5.2087  13.3721
 MKQ  H12  H  HCR6  0   0.287  17.4608   6.4543  16.0586
 MKQ  H13  H  HNC2  0   0.419  19.0075   2.8654  15.5629
 MKQ  H14  H  HNC2  0   0.418  17.6393   3.5048  16.2894
 MKQ  H15  H  HCR6  0   0.261  23.8896   7.0612  10.9152
 MKQ  H1   H  HCR6  0   0.259  23.2678   7.7757  15.7620

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
 MKQ  C19  C18  aromatic  1.387  0.020  1.387
 MKQ  C19  C20  aromatic  1.389  0.020  1.389
 MKQ  C18  C17  aromatic  1.395  0.020  1.395
 MKQ  C20  C21  aromatic  1.389  0.020  1.389
 MKQ  O4   S2   double    1.453  0.020  1.453
 MKQ  C17  C7   single    1.477  0.020  1.477
 MKQ  C17  C22  aromatic  1.395  0.020  1.395
 MKQ  C21  C22  aromatic  1.387  0.020  1.387
 MKQ  C6   C7   aromatic  1.395  0.020  1.395
 MKQ  C6   C5   aromatic  1.383  0.020  1.383
 MKQ  O3   S2   double    1.452  0.020  1.452
 MKQ  S2   C5   single    1.778  0.020  1.778
 MKQ  S2   N1   single    1.641  0.020  1.641
 MKQ  C7   C8   aromatic  1.392  0.020  1.392
 MKQ  C5   C10  aromatic  1.388  0.020  1.388
 MKQ  C8   C9   aromatic  1.395  0.020  1.395
 MKQ  C10  C9   aromatic  1.391  0.020  1.391
 MKQ  C9   C11  single    1.477  0.020  1.477
 MKQ  C12  C11  aromatic  1.395  0.020  1.395
 MKQ  C12  C13  aromatic  1.387  0.020  1.387
 MKQ  C11  C16  aromatic  1.395  0.020  1.395
 MKQ  C13  C14  aromatic  1.389  0.020  1.389
 MKQ  C16  C15  aromatic  1.387  0.020  1.387
 MKQ  C14  C15  aromatic  1.389  0.020  1.389
 MKQ  C22  H1   single    0.930  0.020  1.080
 MKQ  C20  H2   single    0.930  0.020  1.080
 MKQ  C21  H3   single    0.930  0.020  1.080
 MKQ  C16  H4   single    0.930  0.020  1.080
 MKQ  C13  H5   single    0.930  0.020  1.080
 MKQ  C18  H6   single    0.930  0.020  1.080
 MKQ  C14  H7   single    0.930  0.020  1.080
 MKQ  C15  H8   single    0.930  0.020  1.080
 MKQ  C12  H9   single    0.930  0.020  1.080
 MKQ  C8   H10  single    0.930  0.020  1.080
 MKQ  C6   H11  single    0.930  0.020  1.080
 MKQ  C10  H12  single    0.930  0.020  1.080
 MKQ  N1   H13  single    0.890  0.020  1.040
 MKQ  N1   H14  single    0.890  0.020  1.040
 MKQ  C19  H15  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
 MKQ  H1   C22  C17  119.99  3.000
 MKQ  H1   C22  C21  119.40  3.000
 MKQ  C17  C22  C21  120.60  3.000
 MKQ  H2   C20  C19  120.23  3.000
 MKQ  H2   C20  C21  120.16  3.000
 MKQ  C19  C20  C21  119.61  3.000
 MKQ  H3   C21  C20  120.09  3.000
 MKQ  H3   C21  C22  119.67  3.000
 MKQ  C20  C21  C22  120.24  3.000
 MKQ  C7   C17  C18  120.46  3.000
 MKQ  C7   C17  C22  120.82  3.000
 MKQ  C18  C17  C22  118.71  3.000
 MKQ  H4   C16  C11  119.99  3.000
 MKQ  H4   C16  C15  119.34  3.000
 MKQ  C11  C16  C15  120.65  3.000
 MKQ  H5   C13  C12  119.64  3.000
 MKQ  H5   C13  C14  120.16  3.000
 MKQ  C12  C13  C14  120.21  3.000
 MKQ  H6   C18  C19  119.47  3.000
 MKQ  H6   C18  C17  119.85  3.000
 MKQ  C19  C18  C17  120.67  3.000
 MKQ  H7   C14  C15  120.19  3.000
 MKQ  H7   C14  C13  120.21  3.000
 MKQ  C15  C14  C13  119.60  3.000
 MKQ  H8   C15  C14  120.16  3.000
 MKQ  H8   C15  C16  119.64  3.000
 MKQ  C14  C15  C16  120.20  3.000
 MKQ  H9   C12  C11  119.94  3.000
 MKQ  H9   C12  C13  119.40  3.000
 MKQ  C11  C12  C13  120.65  3.000
 MKQ  C9   C11  C12  120.79  3.000
 MKQ  C12  C11  C16  118.69  3.000
 MKQ  C9   C11  C16  120.52  3.000
 MKQ  C10  C9   C8   118.66  3.000
 MKQ  C10  C9   C11  120.66  3.000
 MKQ  C8   C9   C11  120.68  3.000
 MKQ  H10  C8   C7   119.17  3.000
 MKQ  H10  C8   C9   118.85  3.000
 MKQ  C7   C8   C9   121.99  3.000
 MKQ  C6   C7   C8   118.78  3.000
 MKQ  C8   C7   C17  120.73  3.000
 MKQ  C6   C7   C17  120.49  3.000
 MKQ  H11  C6   C5   120.72  3.000
 MKQ  H11  C6   C7   120.03  3.000
 MKQ  C5   C6   C7   119.25  3.000
 MKQ  S2   C5   C10  118.30  3.000
 MKQ  C10  C5   C6   121.94  3.000
 MKQ  S2   C5   C6   119.74  3.000
 MKQ  H12  C10  C5   120.63  3.000
 MKQ  H12  C10  C9   119.97  3.000
 MKQ  C5   C10  C9   119.37  3.000
 MKQ  N1   S2   O4   106.43  3.000
 MKQ  N1   S2   C5   107.16  3.000
 MKQ  O4   S2   C5   107.89  3.000
 MKQ  N1   S2   O3   106.58  3.000
 MKQ  C5   S2   O3   107.94  3.000
 MKQ  O4   S2   O3   120.20  3.000
 MKQ  H14  N1   H13  111.49  3.000
 MKQ  H14  N1   S2   114.21  3.000
 MKQ  H13  N1   S2   114.08  3.000
 MKQ  H15  C19  C18  119.67  3.000
 MKQ  H15  C19  C20  120.15  3.000
 MKQ  C18  C19  C20  120.18  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
 MKQ  CONST_01  C19  C18  C17  C22    0.00   0.0  0
 MKQ  CONST_04  C19  C20  C21  C22    0.00   0.0  0
 MKQ  CONST_05  C17  C18  C19  C20    0.00   0.0  0
 MKQ  CONST_06  C17  C22  C21  C20    0.00   0.0  0
 MKQ  CONST_07  C18  C19  C20  C21    0.00   0.0  0
 MKQ  CONST_08  C18  C17  C22  C21    0.00   0.0  0
 MKQ  CONST_09  C7   C17  C22  C21  180.00   0.0  0
 MKQ  CONST_10  C5   C6   C7   C17  180.00   0.0  0
 MKQ  CONST_11  C9   C8   C7   C17  180.00   0.0  0
 MKQ  CONST_14  C13  C12  C11  C16    0.00   0.0  0
 MKQ  CONST_15  C13  C14  C15  C16    0.00   0.0  0
 MKQ  CONST_16  C9   C11  C12  C13  180.00   0.0  0
 MKQ  CONST_19  C11  C12  C13  C14    0.00   0.0  0
 MKQ  CONST_20  C11  C16  C15  C14    0.00   0.0  0
 MKQ  CONST_21  C9   C11  C16  C15  180.00   0.0  0
 MKQ  CONST_22  C12  C11  C16  C15    0.00   0.0  0
 MKQ  CONST_23  C12  C13  C14  C15    0.00   0.0  0
 MKQ  CONST_26  C7   C8   C9   C11  180.00   0.0  0
 MKQ  CONST_27  C5   C10  C9   C11  180.00   0.0  0
 MKQ  CONST_28  C6   C7   C8   C9     0.00   0.0  0
 MKQ  CONST_29  C6   C5   C10  C9     0.00   0.0  0
 MKQ  CONST_30  C5   C6   C7   C8     0.00   0.0  0
 MKQ  CONST_31  C5   C10  C9   C8     0.00   0.0  0
 MKQ  CONST_32  C19  C18  C17  C7   180.00   0.0  0
 MKQ  CONST_33  C10  C5   C6   C7     0.00   0.0  0
 MKQ  CONST_34  C10  C9   C8   C7     0.00   0.0  0
 MKQ  CONST_35  S2   C5   C10  C9   180.00   0.0  0
 MKQ  CONST_36  S2   C5   C6   C7   180.00   0.0  0
 MKQ  CONST_37  H6   C18  C17  C22  180.00   0.0  0
 MKQ  CONST_38  H2   C20  C21  C22  180.00   0.0  0
 MKQ  CONST_39  H1   C22  C21  C20  180.00   0.0  0
 MKQ  CONST_40  H15  C19  C20  C21  180.00   0.0  0
 MKQ  CONST_41  H11  C6   C7   C17    0.00   0.0  0
 MKQ  CONST_42  H10  C8   C7   C17    0.00   0.0  0
 MKQ  CONST_43  H3   C21  C22  C17  180.00   0.0  0
 MKQ  CONST_44  H9   C12  C11  C16  180.00   0.0  0
 MKQ  CONST_45  H7   C14  C15  C16  180.00   0.0  0
 MKQ  CONST_46  H8   C15  C14  C13  180.00   0.0  0
 MKQ  CONST_47  H4   C16  C15  C14  180.00   0.0  0
 MKQ  CONST_48  H5   C13  C14  C15  180.00   0.0  0
 MKQ  CONST_49  H12  C10  C9   C11    0.00   0.0  0
 MKQ  Var_01    C6   C5   S2   O3   -12.11  30.0  2
 MKQ  Var_02    H13  N1   S2   C5   -62.33  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
 MKQ  plan-1  C16  0.020
 MKQ  plan-1  C13  0.020
 MKQ  plan-1  C14  0.020
 MKQ  plan-1  C15  0.020
 MKQ  plan-1  C12  0.020
 MKQ  plan-1  C11  0.020
 MKQ  plan-1  C9   0.020
 MKQ  plan-1  H4   0.020
 MKQ  plan-1  H5   0.020
 MKQ  plan-1  H7   0.020
 MKQ  plan-1  H8   0.020
 MKQ  plan-1  H9   0.020
 MKQ  plan-2  C17  0.020
 MKQ  plan-2  C11  0.020
 MKQ  plan-2  C9   0.020
 MKQ  plan-2  C8   0.020
 MKQ  plan-2  C7   0.020
 MKQ  plan-2  C6   0.020
 MKQ  plan-2  C5   0.020
 MKQ  plan-2  C10  0.020
 MKQ  plan-2  S2   0.020
 MKQ  plan-2  H10  0.020
 MKQ  plan-2  H11  0.020
 MKQ  plan-2  H12  0.020
 MKQ  plan-3  C22  0.020
 MKQ  plan-3  C20  0.020
 MKQ  plan-3  C21  0.020
 MKQ  plan-3  C17  0.020
 MKQ  plan-3  C18  0.020
 MKQ  plan-3  C7   0.020
 MKQ  plan-3  C19  0.020
 MKQ  plan-3  H2   0.020
 MKQ  plan-3  H3   0.020
 MKQ  plan-3  H6   0.020
 MKQ  plan-3  H15  0.020
 MKQ  plan-3  H1   0.020

