# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 23:14:09 2020
#   Inital geometry file: a 136 line input string
#   Ligand name: N,N'-[5-(1-hydroxy-6-oxo-4-phenyl-1,6-dihydropyridin-2-yl)benzene-1,3-diyl]dimethanesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)Nc1cc(N[S](C)(=O)=O)cc(c1)C2=CC(=CC(=O)N2O)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
 HPW  HPW  N,N'-[5-(1-hydroxy-6-oxo-4-phenyl-1,6-dihydropyridin-2-yl)benzene-1,3-diyl]dimethanesulfonamide  ligand  49  30  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_HPW
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
 HPW  C14  C  CH3   0  -0.795  -2.5198  -3.2227  -2.3973
 HPW  C7   C  CR6   0   0.303  -1.7503   1.3891  -0.1133
 HPW  C8   C  CR16  0  -0.318  -0.4287   1.0787   0.1870
 HPW  C9   C  CR16  0  -0.259  -2.7017   0.3839  -0.2047
 HPW  C10  C  CR6   0   0.302  -2.3228  -0.9373   0.0033
 HPW  C1   C  CH3   0  -0.795  -1.8147   3.8041   2.1826
 HPW  S2   S  S     0   1.317  -2.9776   3.5406   0.8658
 HPW  O3   O  OS    0  -0.651  -4.0132   2.6398   1.3397
 HPW  O4   O  OS    0  -0.658  -3.3390   4.8269   0.2984
 HPW  N11  N  NC1   0  -0.826  -3.2988  -1.9594  -0.0821
 HPW  S13  S  S     0   1.317  -3.8770  -2.4221  -1.5768
 HPW  O15  O  OS    0  -0.651  -4.1985  -1.2085  -2.3067
 HPW  O16  O  OS    0  -0.658  -4.9122  -3.4041  -1.3102
 HPW  C17  C  CR16  0  -0.302  -1.0063  -1.2543   0.3087
 HPW  C18  C  CR6   0   0.054  -0.0562  -0.2424   0.4006
 HPW  C19  C  CR6   0   0.389   1.3633  -0.5425   0.6667
 HPW  C20  C  CR16  0  -0.492   2.3611  -0.1356  -0.1752
 HPW  N21  N  NR6   0  -0.269   1.6997  -1.2487   1.7645
 HPW  O22  O  OH1   0  -0.527   0.7280  -1.6054   2.6372
 HPW  C24  C  CR6   0   0.560   2.9868  -1.6153   2.1310
 HPW  O25  O  O     0  -0.538   3.1134  -2.2506   3.1838
 HPW  C26  C  CR16  0  -0.526   4.0003  -1.1806   1.2376
 HPW  C27  C  CR6   0   0.242   3.7071  -0.4548   0.1098
 HPW  C28  C  CR6   0   0.081   4.7767  -0.0102  -0.8035
 HPW  C29  C  CR16  0  -0.302   4.6881   1.2231  -1.4501
 HPW  C30  C  CR16  0  -0.239   5.6998   1.6497  -2.2971
 HPW  C31  C  CR16  0  -0.259   6.8109   0.8467  -2.5178
 HPW  C32  C  CR16  0  -0.239   6.9047  -0.3860  -1.8847
 HPW  C33  C  CR16  0  -0.302   5.8967  -0.8105  -1.0327
 HPW  H1   H  HCH3  0   0.299  -2.2268  -4.1013  -1.8278
 HPW  H2   H  HCH3  0   0.312  -2.8568  -3.5162  -3.3900
 HPW  H3   H  HCH3  0   0.293  -1.6864  -2.5285  -2.4825
 HPW  H4   H  HCR6  0   0.283   0.3075   1.8687   0.2668
 HPW  H5   H  HCR6  0   0.283  -3.7278   0.6255  -0.4357
 HPW  H6   H  HCH3  0   0.293  -1.4394   2.8466   2.5370
 HPW  H7   H  HCH3  0   0.298  -0.9987   4.4240   1.8168
 HPW  H8   H  HCH3  0   0.313  -2.3358   4.3162   2.9898
 HPW  H9   H  HNC1  0   0.426  -1.4273   3.3206  -0.7537
 HPW  H10  H  HNC1  0   0.426  -3.1272  -2.7602   0.5181
 HPW  H11  H  HCR6  0   0.282  -0.7247  -2.2892   0.4535
 HPW  H12  H  HCR6  0   0.288   2.0890   0.3886  -1.0794
 HPW  H13  H  HOH1  0   0.483   1.2372  -2.0965   3.3176
 HPW  H14  H  HCR6  0   0.279   5.0201  -1.4209   1.5058
 HPW  H15  H  HCR6  0   0.260   3.8362   1.8690  -1.2772
 HPW  H16  H  HCR6  0   0.263   5.6202   2.6134  -2.7825
 HPW  H17  H  HCR6  0   0.263   7.5991   1.1787  -3.1808
 HPW  H18  H  HCR6  0   0.263   7.7615  -1.0237  -2.0583
 HPW  H19  H  HCR6  0   0.261   5.9736  -1.7812  -0.5595
 HPW  N5   N  NC1   0  -0.827  -2.1389   2.7336  -0.3291

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
 HPW  O25  C24  double    1.236  0.020  1.236
 HPW  O22  N21  single    1.354  0.020  1.354
 HPW  C24  N21  single    1.388  0.020  1.388
 HPW  C24  C26  single    1.419  0.020  1.419
 HPW  N21  C19  single    1.348  0.020  1.348
 HPW  C26  C27  double    1.373  0.020  1.373
 HPW  C19  C18  single    1.475  0.020  1.475
 HPW  C19  C20  double    1.367  0.020  1.367
 HPW  C17  C18  aromatic  1.391  0.020  1.391
 HPW  C17  C10  aromatic  1.388  0.020  1.388
 HPW  C27  C20  single    1.412  0.020  1.412
 HPW  C27  C28  single    1.475  0.020  1.475
 HPW  C18  C8   aromatic  1.389  0.020  1.389
 HPW  N11  C10  single    1.416  0.020  1.416
 HPW  N11  S13  single    1.668  0.020  1.668
 HPW  C10  C9   aromatic  1.390  0.020  1.390
 HPW  O15  S13  double    1.452  0.020  1.452
 HPW  C8   C7   aromatic  1.390  0.020  1.390
 HPW  C9   C7   aromatic  1.387  0.020  1.387
 HPW  C7   N5   single    1.416  0.020  1.416
 HPW  C28  C33  aromatic  1.395  0.020  1.395
 HPW  C28  C29  aromatic  1.395  0.020  1.395
 HPW  C33  C32  aromatic  1.386  0.020  1.386
 HPW  O16  S13  double    1.452  0.020  1.452
 HPW  S13  C14  single    1.777  0.020  1.777
 HPW  N5   S2   single    1.668  0.020  1.668
 HPW  C1   S2   single    1.776  0.020  1.776
 HPW  C29  C30  aromatic  1.387  0.020  1.387
 HPW  C32  C31  aromatic  1.389  0.020  1.389
 HPW  S2   O3   double    1.452  0.020  1.452
 HPW  S2   O4   double    1.452  0.020  1.452
 HPW  C30  C31  aromatic  1.389  0.020  1.389
 HPW  C14  H1   single    0.970  0.020  1.090
 HPW  C14  H2   single    0.970  0.020  1.090
 HPW  C14  H3   single    0.970  0.020  1.090
 HPW  C8   H4   single    0.930  0.020  1.080
 HPW  C9   H5   single    0.930  0.020  1.080
 HPW  C1   H6   single    0.970  0.020  1.090
 HPW  C1   H7   single    0.970  0.020  1.090
 HPW  C1   H8   single    0.970  0.020  1.090
 HPW  N5   H9   single    0.890  0.020  1.040
 HPW  N11  H10  single    0.890  0.020  1.040
 HPW  C17  H11  single    0.930  0.020  1.080
 HPW  C20  H12  single    0.930  0.020  1.080
 HPW  O22  H13  single    0.850  0.020  0.980
 HPW  C26  H14  single    0.930  0.020  1.080
 HPW  C29  H15  single    0.930  0.020  1.080
 HPW  C30  H16  single    0.930  0.020  1.080
 HPW  C31  H17  single    0.930  0.020  1.080
 HPW  C32  H18  single    0.930  0.020  1.080
 HPW  C33  H19  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
 HPW  H3   C14  H2   109.74  3.000
 HPW  H3   C14  H1   110.50  3.000
 HPW  H2   C14  H1   110.07  3.000
 HPW  H3   C14  S13  109.50  3.000
 HPW  H2   C14  S13  107.83  3.000
 HPW  H1   C14  S13  109.16  3.000
 HPW  N5   C7   C9   119.32  3.000
 HPW  N5   C7   C8   120.38  3.000
 HPW  C9   C7   C8   120.30  3.000
 HPW  H4   C8   C18  120.02  3.000
 HPW  H4   C8   C7   119.96  3.000
 HPW  C18  C8   C7   120.02  3.000
 HPW  H5   C9   C10  120.26  3.000
 HPW  H5   C9   C7   120.27  3.000
 HPW  C10  C9   C7   119.47  3.000
 HPW  C17  C10  N11  120.15  3.000
 HPW  N11  C10  C9   119.29  3.000
 HPW  C17  C10  C9   120.56  3.000
 HPW  H8   C1   H7   109.89  3.000
 HPW  H8   C1   H6   109.73  3.000
 HPW  H7   C1   H6   110.62  3.000
 HPW  H8   C1   S2   107.82  3.000
 HPW  H7   C1   S2   109.04  3.000
 HPW  H6   C1   S2   109.69  3.000
 HPW  N5   S2   O4   105.90  3.000
 HPW  O4   S2   O3   119.99  3.000
 HPW  N5   S2   O3   106.99  3.000
 HPW  O4   S2   C1   108.74  3.000
 HPW  O3   S2   C1   108.48  3.000
 HPW  N5   S2   C1   105.88  3.000
 HPW  H10  N11  S13  111.68  3.000
 HPW  H10  N11  C10  114.66  3.000
 HPW  S13  N11  C10  119.55  3.000
 HPW  O16  S13  O15  119.99  3.000
 HPW  O16  S13  N11  105.68  3.000
 HPW  O15  S13  N11  107.18  3.000
 HPW  O16  S13  C14  108.95  3.000
 HPW  O15  S13  C14  108.27  3.000
 HPW  N11  S13  C14  105.91  3.000
 HPW  H11  C17  C18  120.60  3.000
 HPW  H11  C17  C10  119.64  3.000
 HPW  C18  C17  C10  119.75  3.000
 HPW  C19  C18  C17  121.41  3.000
 HPW  C17  C18  C8   119.90  3.000
 HPW  C19  C18  C8   118.64  3.000
 HPW  N21  C19  C20  118.37  3.000
 HPW  C20  C19  C18  122.05  3.000
 HPW  N21  C19  C18  119.58  3.000
 HPW  H12  C20  C27  121.25  3.000
 HPW  H12  C20  C19  118.42  3.000
 HPW  C27  C20  C19  120.26  3.000
 HPW  C24  N21  O22  115.21  3.000
 HPW  C24  N21  C19  125.80  3.000
 HPW  O22  N21  C19  118.94  3.000
 HPW  H13  O22  N21  101.90  3.000
 HPW  C26  C24  O25  128.35  3.000
 HPW  C26  C24  N21  114.53  3.000
 HPW  O25  C24  N21  117.11  3.000
 HPW  H14  C26  C27  121.50  3.000
 HPW  H14  C26  C24  116.69  3.000
 HPW  C27  C26  C24  121.77  3.000
 HPW  C28  C27  C26  120.87  3.000
 HPW  C28  C27  C20  119.86  3.000
 HPW  C26  C27  C20  119.26  3.000
 HPW  C33  C28  C29  118.80  3.000
 HPW  C29  C28  C27  120.48  3.000
 HPW  C33  C28  C27  120.72  3.000
 HPW  H15  C29  C30  119.20  3.000
 HPW  H15  C29  C28  120.21  3.000
 HPW  C30  C29  C28  120.57  3.000
 HPW  H16  C30  C31  120.18  3.000
 HPW  H16  C30  C29  119.63  3.000
 HPW  C31  C30  C29  120.20  3.000
 HPW  H17  C31  C32  120.16  3.000
 HPW  H17  C31  C30  120.18  3.000
 HPW  C32  C31  C30  119.66  3.000
 HPW  H18  C32  C33  119.60  3.000
 HPW  H18  C32  C31  120.22  3.000
 HPW  C33  C32  C31  120.18  3.000
 HPW  H19  C33  C32  119.43  3.000
 HPW  H19  C33  C28  119.96  3.000
 HPW  C32  C33  C28  120.59  3.000
 HPW  H9   N5   S2   111.85  3.000
 HPW  H9   N5   C7   114.85  3.000
 HPW  S2   N5   C7   119.22  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
 HPW  CONST_01  C17  C18  C8   C7      0.00   0.0  0
 HPW  CONST_02  C17  C10  C9   C7      0.00   0.0  0
 HPW  CONST_03  C10  C17  C18  C8      0.00   0.0  0
 HPW  CONST_04  C10  C9   C7   C8      0.00   0.0  0
 HPW  CONST_05  C18  C17  C10  C9      0.00   0.0  0
 HPW  CONST_06  C18  C8   C7   C9      0.00   0.0  0
 HPW  CONST_07  C31  C32  C33  C28     0.00   0.0  0
 HPW  CONST_08  C31  C30  C29  C28     0.00   0.0  0
 HPW  CONST_09  C32  C33  C28  C29     0.00   0.0  0
 HPW  CONST_10  C32  C31  C30  C29     0.00   0.0  0
 HPW  CONST_11  C33  C28  C29  C30     0.00   0.0  0
 HPW  CONST_12  C33  C32  C31  C30     0.00   0.0  0
 HPW  CONST_13  C19  C18  C8   C7    180.00   0.0  0
 HPW  CONST_14  C19  C18  C17  C10   180.00   0.0  0
 HPW  CONST_15  C32  C33  C28  C27   180.00   0.0  0
 HPW  CONST_16  C30  C29  C28  C27   180.00   0.0  0
 HPW  CONST_17  C26  C24  N21  C19     0.00   0.0  0
 HPW  CONST_18  N11  C10  C9   C7    180.00   0.0  0
 HPW  CONST_19  N5   C7   C9   C10   180.00   0.0  0
 HPW  CONST_20  C18  C8   C7   N5    180.00   0.0  0
 HPW  CONST_21  C18  C17  C10  N11   180.00   0.0  0
 HPW  CONST_22  O25  C24  N21  C19   180.00   0.0  0
 HPW  CONST_23  C26  C24  N21  O22   180.00   0.0  0
 HPW  CONST_24  H11  C17  C18  C8    180.00   0.0  0
 HPW  CONST_25  H5   C9   C7   C8    180.00   0.0  0
 HPW  CONST_26  H4   C8   C7   C9    180.00   0.0  0
 HPW  CONST_27  H19  C33  C28  C27     0.00   0.0  0
 HPW  CONST_28  H15  C29  C28  C27     0.00   0.0  0
 HPW  CONST_29  H18  C32  C33  C28   180.00   0.0  0
 HPW  CONST_30  H16  C30  C29  C28   180.00   0.0  0
 HPW  CONST_31  H17  C31  C30  C29   180.00   0.0  0
 HPW  CONST_36  O25  C24  N21  O22     0.00   0.0  0
 HPW  Var_01    N21  C19  C18  C8    126.48  30.0  2
 HPW  Var_02    C33  C28  C27  C20  -144.50  30.0  2
 HPW  Var_03    C10  N11  S13  C14    68.35  30.0  1
 HPW  Var_04    C1   S2   N5   C7     70.13  30.0  3
 HPW  Var_05    H6   C1   S2   O3     54.93  30.0  3
 HPW  Var_06    H1   C14  S13  N11    61.85  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
 HPW  plan-1  C7   0.020
 HPW  plan-1  C8   0.020
 HPW  plan-1  C9   0.020
 HPW  plan-1  C10  0.020
 HPW  plan-1  N11  0.020
 HPW  plan-1  C17  0.020
 HPW  plan-1  C18  0.020
 HPW  plan-1  C19  0.020
 HPW  plan-1  H4   0.020
 HPW  plan-1  H5   0.020
 HPW  plan-1  H11  0.020
 HPW  plan-1  N5   0.020
 HPW  plan-2  C18  0.020
 HPW  plan-2  C19  0.020
 HPW  plan-2  C20  0.020
 HPW  plan-2  N21  0.020
 HPW  plan-2  O22  0.020
 HPW  plan-2  C24  0.020
 HPW  plan-2  O25  0.020
 HPW  plan-2  C26  0.020
 HPW  plan-2  C27  0.020
 HPW  plan-2  C28  0.020
 HPW  plan-2  H12  0.020
 HPW  plan-2  H14  0.020
 HPW  plan-3  C27  0.020
 HPW  plan-3  C28  0.020
 HPW  plan-3  C29  0.020
 HPW  plan-3  C30  0.020
 HPW  plan-3  C31  0.020
 HPW  plan-3  C32  0.020
 HPW  plan-3  C33  0.020
 HPW  plan-3  H15  0.020
 HPW  plan-3  H16  0.020
 HPW  plan-3  H17  0.020
 HPW  plan-3  H18  0.020
 HPW  plan-3  H19  0.020
 HPW  plan-4  C10  0.020
 HPW  plan-4  N11  0.020
 HPW  plan-4  S13  0.020
 HPW  plan-4  H10  0.020
 HPW  plan-5  C7   0.020
 HPW  plan-5  S2   0.020
 HPW  plan-5  H9   0.020
 HPW  plan-5  N5   0.020

