# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 04:20:38 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: 4-aminobenzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc(cc1)[S](N)(=O)=O
#
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
 SAN  SAN  4-aminobenzenesulfonamide  ligand  19  11  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_SAN
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
 SAN  C1    C  CR6   0   0.350   0.0278  -0.0291   2.7141
 SAN  N1    N  NH2   0  -0.852   0.0084  -0.0613   4.0713
 SAN  C2    C  CR16  0  -0.321  -1.1716   0.0018   1.9783
 SAN  C3    C  CR16  0  -0.213  -1.1534  -0.0037   0.6019
 SAN  C4    C  CR6   0  -0.252   0.0615  -0.0443  -0.0797
 SAN  C5    C  CR16  0  -0.226   1.2576  -0.0777   0.6295
 SAN  C6    C  CR16  0  -0.322   1.2421  -0.0680   2.0087
 SAN  S     S  S     0   1.355   0.0698  -0.0444  -1.8306
 SAN  N2    N  NC2   0  -0.887  -0.2599   1.5448  -2.1684
 SAN  O1    O  OS    0  -0.662   1.3982  -0.4494  -2.2792
 SAN  O2    O  OS    0  -0.677  -1.0753  -0.7885  -2.3416
 SAN  HN11  H  HNH2  0   0.394   0.8532   0.1714   4.5658
 SAN  HN12  H  HNH2  0   0.394  -0.8365   0.2139   4.5433
 SAN  H2    H  HCR6  0   0.271  -2.1191   0.0310   2.5018
 SAN  H3    H  HCR6  0   0.279  -2.0902   0.0241   0.0603
 SAN  H5    H  HCR6  0   0.277   2.2070  -0.1100   0.1121
 SAN  H6    H  HCR6  0   0.270   2.1773  -0.0930   2.5543
 SAN  HN21  H  HNC2  0   0.413  -0.4970   1.6702  -3.1486
 SAN  HN22  H  HNC2  0   0.410   0.5095   2.1587  -1.9201

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
 SAN  C1  N1    single    1.358  0.020  1.358
 SAN  C1  C2    aromatic  1.407  0.020  1.407
 SAN  C1  C6    aromatic  1.405  0.020  1.405
 SAN  N1  HN11  single    0.890  0.020  1.040
 SAN  N1  HN12  single    0.890  0.020  1.040
 SAN  C2  C3    aromatic  1.377  0.020  1.377
 SAN  C2  H2    single    0.930  0.020  1.080
 SAN  C3  C4    aromatic  1.394  0.020  1.394
 SAN  C3  H3    single    0.930  0.020  1.080
 SAN  C4  C5    aromatic  1.391  0.020  1.391
 SAN  C4  S     single    1.751  0.020  1.751
 SAN  C5  C6    aromatic  1.379  0.020  1.379
 SAN  C5  H5    single    0.930  0.020  1.080
 SAN  C6  H6    single    0.930  0.020  1.080
 SAN  S   N2    single    1.658  0.020  1.658
 SAN  S   O1    double    1.459  0.020  1.459
 SAN  S   O2    double    1.458  0.020  1.458
 SAN  N2  HN21  single    0.890  0.020  1.040
 SAN  N2  HN22  single    0.890  0.020  1.040

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
 SAN  C6    C1  C2    118.34  3.000
 SAN  C6    C1  N1    120.91  3.000
 SAN  C2    C1  N1    120.73  3.000
 SAN  HN12  N1  HN11  114.28  3.000
 SAN  HN12  N1  C1    118.32  3.000
 SAN  HN11  N1  C1    118.28  3.000
 SAN  H2    C2  C3    119.67  3.000
 SAN  H2    C2  C1    119.57  3.000
 SAN  C3    C2  C1    120.76  3.000
 SAN  H3    C3  C4    120.70  3.000
 SAN  H3    C3  C2    119.26  3.000
 SAN  C4    C3  C2    120.04  3.000
 SAN  S     C4  C5    120.39  3.000
 SAN  S     C4  C3    119.55  3.000
 SAN  C5    C4  C3    120.06  3.000
 SAN  H5    C5  C6    119.23  3.000
 SAN  H5    C5  C4    120.76  3.000
 SAN  C6    C5  C4    120.00  3.000
 SAN  H6    C6  C5    119.59  3.000
 SAN  H6    C6  C1    119.61  3.000
 SAN  C5    C6  C1    120.80  3.000
 SAN  O2    S   O1    117.74  3.000
 SAN  O2    S   N2    105.16  3.000
 SAN  O1    S   N2    112.60  3.000
 SAN  O2    S   C4    110.29  3.000
 SAN  O1    S   C4    108.16  3.000
 SAN  N2    S   C4    101.70  3.000
 SAN  HN22  N2  HN21  109.76  3.000
 SAN  HN22  N2  S     112.28  3.000
 SAN  HN21  N2  S     111.17  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
 SAN  CONST_01  C4    C3  C2  C1     0.00   0.0  0
 SAN  CONST_02  C4    C5  C6  C1     0.00   0.0  0
 SAN  CONST_03  C5    C6  C1  C2     0.00   0.0  0
 SAN  CONST_04  C5    C4  C3  C2     0.00   0.0  0
 SAN  CONST_05  C6    C1  C2  C3     0.00   0.0  0
 SAN  CONST_06  C6    C5  C4  C3     0.00   0.0  0
 SAN  CONST_07  C3    C2  C1  N1   180.00   0.0  0
 SAN  CONST_08  C5    C6  C1  N1   180.00   0.0  0
 SAN  CONST_09  S     C4  C3  C2   180.00   0.0  0
 SAN  CONST_10  S     C4  C5  C6   180.00   0.0  0
 SAN  CONST_11  H3    C3  C2  C1   180.00   0.0  0
 SAN  CONST_12  H5    C5  C6  C1   180.00   0.0  0
 SAN  CONST_13  H6    C6  C1  C2   180.00   0.0  0
 SAN  CONST_14  H2    C2  C3  C4   180.00   0.0  0
 SAN  Var_01    N2    S   C4  C3    76.31  30.0  2
 SAN  Var_02    HN21  N2  S   C4  -167.14  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
 SAN  plan-1  C1    0.020
 SAN  plan-1  N1    0.020
 SAN  plan-1  C2    0.020
 SAN  plan-1  C3    0.020
 SAN  plan-1  C4    0.020
 SAN  plan-1  C5    0.020
 SAN  plan-1  C6    0.020
 SAN  plan-1  S     0.020
 SAN  plan-1  H2    0.020
 SAN  plan-1  H3    0.020
 SAN  plan-1  H5    0.020
 SAN  plan-1  H6    0.020
 SAN  plan-2  C1    0.020
 SAN  plan-2  N1    0.020
 SAN  plan-2  HN11  0.020
 SAN  plan-2  HN12  0.020

