# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 23:33:28 2020
#   Inital geometry file: a 74 line input string
#   Ligand name: 4-pyridin-3-ylbenzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(cc1)c2cccnc2
#
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
 8HK  8HK  4-pyridin-3-ylbenzenesulfonamide  ligand  26  16  .  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_8HK
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
 8HK  C2   C  CR16  0  -0.296   0.3869   1.2111   0.2805
 8HK  C10  C  CR6   0  -0.220  -1.6650   0.0313  -0.0609
 8HK  C12  C  CR16  0  -0.296   0.4169  -1.1288  -0.2597
 8HK  O1   O  OS    0  -0.656  -3.8624  -1.1155  -0.8980
 8HK  C4   C  CR6   0  -0.007   2.5850   0.0568   0.0739
 8HK  C5   C  CR16  0  -0.095   3.2996  -1.0271   0.5850
 8HK  C8   C  CR16  0  -0.315   4.7058   1.0946  -0.3342
 8HK  C11  C  CR16  0  -0.217  -0.9667  -1.1424  -0.3076
 8HK  C1   C  CR6   0   0.100   1.1127   0.0447   0.0341
 8HK  C7   C  CR16  0  -0.066   5.3097  -0.0402   0.1864
 8HK  N3   N  NC2   0  -0.878  -3.9707  -0.2500   1.4253
 8HK  C9   C  CR16  0  -0.191   3.3238   1.1423  -0.3910
 8HK  S1   S  S     0   1.363  -3.4380   0.0246  -0.1038
 8HK  C3   C  CR16  0  -0.215  -0.9958   1.2121   0.2318
 8HK  O2   O  OS    0  -0.656  -3.8753   1.3643  -0.4579
 8HK  N6   N  N     0  -0.397   4.6220  -1.0811   0.6417
 8HK  H1   H  HCR6  0   0.272   0.9023   2.1302   0.5273
 8HK  H2   H  HCR6  0   0.272   0.9561  -2.0404  -0.4821
 8HK  H3   H  HCR6  0   0.265   2.7679  -1.8852   0.9828
 8HK  H4   H  HCR6  0   0.277   5.3066   1.9177  -0.6953
 8HK  H5   H  HCR6  0   0.287  -1.4840  -2.0596  -0.5535
 8HK  H6   H  HCR6  0   0.270   6.3902  -0.1113   0.2374
 8HK  H7   H  HNC2  0   0.418  -3.7160   0.4748   2.0867
 8HK  H8   H  HNC2  0   0.418  -3.7404  -1.1710   1.7813
 8HK  H9   H  HCR6  0   0.275   2.8270   2.0075  -0.8114
 8HK  H10  H  HCR6  0   0.288  -1.5361   2.1291   0.4245

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
 8HK  N6   C5   aromatic  1.325  0.020  1.325
 8HK  N6   C7   aromatic  1.328  0.020  1.328
 8HK  C5   C4   aromatic  1.395  0.020  1.395
 8HK  C7   C8   aromatic  1.387  0.020  1.387
 8HK  C4   C9   aromatic  1.393  0.020  1.393
 8HK  C4   C1   single    1.473  0.020  1.473
 8HK  C8   C9   aromatic  1.384  0.020  1.384
 8HK  C1   C12  aromatic  1.396  0.020  1.396
 8HK  C1   C2   aromatic  1.396  0.020  1.396
 8HK  C12  C11  aromatic  1.385  0.020  1.385
 8HK  C2   C3   aromatic  1.384  0.020  1.384
 8HK  C11  C10  aromatic  1.388  0.020  1.388
 8HK  C3   C10  aromatic  1.389  0.020  1.389
 8HK  C10  S1   single    1.774  0.020  1.774
 8HK  N3   S1   single    1.642  0.020  1.642
 8HK  O2   S1   double    1.453  0.020  1.453
 8HK  S1   O1   double    1.453  0.020  1.453
 8HK  C2   H1   single    0.930  0.020  1.080
 8HK  C12  H2   single    0.930  0.020  1.080
 8HK  C5   H3   single    0.930  0.020  1.080
 8HK  C8   H4   single    0.930  0.020  1.080
 8HK  C11  H5   single    0.930  0.020  1.080
 8HK  C7   H6   single    0.930  0.020  1.080
 8HK  N3   H7   single    0.890  0.020  1.040
 8HK  N3   H8   single    0.890  0.020  1.040
 8HK  C9   H9   single    0.930  0.020  1.080
 8HK  C3   H10  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
 8HK  H1   C2   C3   118.90  3.000
 8HK  H1   C2   C1   120.16  3.000
 8HK  C3   C2   C1   120.94  3.000
 8HK  C3   C10  S1   119.35  3.000
 8HK  S1   C10  C11  119.71  3.000
 8HK  C3   C10  C11  120.94  3.000
 8HK  H2   C12  C1   120.21  3.000
 8HK  H2   C12  C11  118.85  3.000
 8HK  C1   C12  C11  120.92  3.000
 8HK  C9   C4   C1   121.84  3.000
 8HK  C1   C4   C5   121.03  3.000
 8HK  C9   C4   C5   117.13  3.000
 8HK  H3   C5   N6   116.19  3.000
 8HK  H3   C5   C4   119.84  3.000
 8HK  N6   C5   C4   123.96  3.000
 8HK  H4   C8   C9   120.99  3.000
 8HK  H4   C8   C7   120.42  3.000
 8HK  C9   C8   C7   118.58  3.000
 8HK  H5   C11  C12  119.62  3.000
 8HK  H5   C11  C10  121.14  3.000
 8HK  C12  C11  C10  119.24  3.000
 8HK  C4   C1   C12  120.73  3.000
 8HK  C12  C1   C2   118.73  3.000
 8HK  C4   C1   C2   120.54  3.000
 8HK  H6   C7   N6   116.65  3.000
 8HK  H6   C7   C8   120.35  3.000
 8HK  N6   C7   C8   122.99  3.000
 8HK  H8   N3   H7   111.30  3.000
 8HK  H8   N3   S1   113.90  3.000
 8HK  H7   N3   S1   113.98  3.000
 8HK  H9   C9   C8   120.11  3.000
 8HK  H9   C9   C4   120.60  3.000
 8HK  C8   C9   C4   119.28  3.000
 8HK  O2   S1   N3   106.46  3.000
 8HK  O2   S1   O1   120.16  3.000
 8HK  N3   S1   O1   106.44  3.000
 8HK  O1   S1   C10  107.95  3.000
 8HK  O2   S1   C10  107.65  3.000
 8HK  N3   S1   C10  107.60  3.000
 8HK  H10  C3   C10  121.18  3.000
 8HK  H10  C3   C2   119.58  3.000
 8HK  C10  C3   C2   119.24  3.000
 8HK  C7   N6   C5   118.05  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
 8HK  CONST_03  C11  C12  C1   C2     0.00   0.0  0
 8HK  CONST_04  C11  C10  C3   C2     0.00   0.0  0
 8HK  CONST_05  C1   C12  C11  C10    0.00   0.0  0
 8HK  CONST_06  C1   C2   C3   C10    0.00   0.0  0
 8HK  CONST_09  C3   C2   C1   C12    0.00   0.0  0
 8HK  CONST_10  C3   C10  C11  C12    0.00   0.0  0
 8HK  CONST_11  C7   N6   C5   C4     0.00   0.0  0
 8HK  CONST_12  C7   C8   C9   C4     0.00   0.0  0
 8HK  CONST_13  C11  C12  C1   C4   180.00   0.0  0
 8HK  CONST_14  C3   C2   C1   C4   180.00   0.0  0
 8HK  CONST_15  C8   C7   N6   C5     0.00   0.0  0
 8HK  CONST_16  C8   C9   C4   C5     0.00   0.0  0
 8HK  CONST_17  C1   C4   C9   C8   180.00   0.0  0
 8HK  CONST_18  N6   C5   C4   C1   180.00   0.0  0
 8HK  CONST_19  N6   C5   C4   C9     0.00   0.0  0
 8HK  CONST_20  N6   C7   C8   C9     0.00   0.0  0
 8HK  CONST_21  S1   C10  C3   C2   180.00   0.0  0
 8HK  CONST_22  S1   C10  C11  C12  180.00   0.0  0
 8HK  CONST_23  H2   C12  C1   C2   180.00   0.0  0
 8HK  CONST_24  H1   C2   C3   C10  180.00   0.0  0
 8HK  CONST_25  H4   C8   C9   C4   180.00   0.0  0
 8HK  CONST_26  H6   C7   N6   C5   180.00   0.0  0
 8HK  CONST_27  H9   C9   C4   C5   180.00   0.0  0
 8HK  CONST_28  H10  C3   C10  C11  180.00   0.0  0
 8HK  CONST_29  H3   C5   C4   C1     0.00   0.0  0
 8HK  CONST_30  H5   C11  C12  C1   180.00   0.0  0
 8HK  Var_01    C11  C10  S1   O1   -21.92  30.0  2
 8HK  Var_02    H7   N3   S1   C10   63.22  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
 8HK  plan-1  C2   0.020
 8HK  plan-1  C10  0.020
 8HK  plan-1  C12  0.020
 8HK  plan-1  C4   0.020
 8HK  plan-1  C11  0.020
 8HK  plan-1  C1   0.020
 8HK  plan-1  S1   0.020
 8HK  plan-1  C3   0.020
 8HK  plan-1  H1   0.020
 8HK  plan-1  H2   0.020
 8HK  plan-1  H5   0.020
 8HK  plan-1  H10  0.020
 8HK  plan-2  C4   0.020
 8HK  plan-2  C5   0.020
 8HK  plan-2  C8   0.020
 8HK  plan-2  C1   0.020
 8HK  plan-2  C7   0.020
 8HK  plan-2  C9   0.020
 8HK  plan-2  N6   0.020
 8HK  plan-2  H3   0.020
 8HK  plan-2  H4   0.020
 8HK  plan-2  H6   0.020
 8HK  plan-2  H9   0.020

