# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 09:25:26 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: 6-amino-1,2-benzothiazol-3(2H)-one 1,1-dioxide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc2C(=O)N[S](=O)(=O)c2c1
#
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
 SXS  SXS  '6-amino-1,2-benzothiazol-3(2H)-one 1,1-dioxide'  ligand  19  13  .  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_SXS
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
 SXS  O1    O  O     0  -0.417   1.4904  -2.7658  -0.0195
 SXS  C2    C  CR5   0   0.570   1.1572  -1.6044  -0.0142
 SXS  N3    N  NR15  0  -0.852   2.0474  -0.5448  -0.0155
 SXS  C4    C  CR56  0  -0.017  -0.2067  -1.0681  -0.0066
 SXS  C5    C  CR16  0  -0.274  -1.4050  -1.7725  -0.0104
 SXS  C6    C  CR16  0  -0.321  -2.5966  -1.0816  -0.0049
 SXS  C7    C  CR6   0   0.394  -2.6362   0.3320   0.0060
 SXS  N8    N  NH2   0  -0.859  -3.8082   0.9855   0.0143
 SXS  C11   C  CR16  0  -0.358  -1.4177   1.0465   0.0092
 SXS  C12   C  CR56  0  -0.202  -0.2600   0.3161   0.0023
 SXS  S13   S  S     0   1.461   1.3709   0.9860   0.0003
 SXS  O14   O  OS    0  -0.625   1.6731   1.6646   1.2450
 SXS  O15   O  OS    0  -0.625   1.6612   1.6835  -1.2368
 SXS  HN3   H  HNR5  0   0.450   3.0536  -0.6676  -0.0094
 SXS  H5    H  HCR6  0   0.278  -1.4081  -2.8544  -0.0185
 SXS  H6    H  HCR6  0   0.282  -3.5302  -1.6299  -0.0093
 SXS  HN8   H  HNH2  0   0.409  -4.6822   0.4904   0.0033
 SXS  HN8A  H  HNH2  0   0.409  -3.8480   1.9893   0.0169
 SXS  H11   H  HCR6  0   0.297  -1.4138   2.1291   0.0171

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
 SXS  O1   C2    double    1.208  0.020  1.208
 SXS  C2   N3    single    1.384  0.020  1.384
 SXS  C2   C4    single    1.466  0.020  1.466
 SXS  N3   S13   single    1.674  0.020  1.674
 SXS  C4   C5    aromatic  1.390  0.020  1.390
 SXS  C4   C12   aromatic  1.385  0.020  1.385
 SXS  C5   C6    aromatic  1.377  0.020  1.377
 SXS  C6   C7    aromatic  1.414  0.020  1.414
 SXS  C7   N8    single    1.342  0.020  1.342
 SXS  C7   C11   aromatic  1.412  0.020  1.412
 SXS  C11  C12   aromatic  1.369  0.020  1.369
 SXS  C12  S13   single    1.763  0.020  1.763
 SXS  S13  O14   double    1.450  0.020  1.450
 SXS  S13  O15   double    1.450  0.020  1.450
 SXS  N3   HN3   single    0.860  0.020  1.020
 SXS  C5   H5    single    0.930  0.020  1.080
 SXS  C6   H6    single    0.930  0.020  1.080
 SXS  N8   HN8   single    0.860  0.020  1.020
 SXS  N8   HN8A  single    0.860  0.020  1.020
 SXS  C11  H11   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
 SXS  C4    C2   N3   108.57  3.000
 SXS  C4    C2   O1   127.47  3.000
 SXS  N3    C2   O1   123.96  3.000
 SXS  HN3   N3   S13  120.80  3.000
 SXS  HN3   N3   C2   123.07  3.000
 SXS  S13   N3   C2   116.12  3.000
 SXS  C12   C4   C5   118.24  3.000
 SXS  C12   C4   C2   113.67  3.000
 SXS  C5    C4   C2   128.08  3.000
 SXS  H5    C5   C6   119.94  3.000
 SXS  H5    C5   C4   120.61  3.000
 SXS  C6    C5   C4   119.45  3.000
 SXS  H6    C6   C7   118.82  3.000
 SXS  H6    C6   C5   119.47  3.000
 SXS  C7    C6   C5   121.71  3.000
 SXS  C11   C7   N8   120.46  3.000
 SXS  C11   C7   C6   118.79  3.000
 SXS  N8    C7   C6   120.75  3.000
 SXS  HN8A  N8   HN8  117.26  3.000
 SXS  HN8A  N8   C7   121.42  3.000
 SXS  HN8   N8   C7   121.31  3.000
 SXS  H11   C11  C12  122.04  3.000
 SXS  H11   C11  C7   120.60  3.000
 SXS  C12   C11  C7   117.36  3.000
 SXS  S13   C12  C11  125.42  3.000
 SXS  S13   C12  C4   110.13  3.000
 SXS  C11   C12  C4   124.45  3.000
 SXS  O15   S13  O14  117.77  3.000
 SXS  O15   S13  C12  111.66  3.000
 SXS  O14   S13  C12  111.70  3.000
 SXS  O15   S13  N3   110.55  3.000
 SXS  O14   S13  N3   110.61  3.000
 SXS  C12   S13  N3    91.51  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
 SXS  CONST_01  C7    C6   C5   C4    0.00   0.0  0
 SXS  CONST_02  C7    C11  C12  C4    0.00   0.0  0
 SXS  CONST_03  C11   C12  C4   C5    0.00   0.0  0
 SXS  CONST_04  C11   C7   C6   C5    0.00   0.0  0
 SXS  CONST_05  C12   C4   C5   C6    0.00   0.0  0
 SXS  CONST_06  C12   C11  C7   C6    0.00   0.0  0
 SXS  CONST_07  S13   N3   C2   C4    0.00   0.0  0
 SXS  CONST_08  N8    C7   C6   C5  180.00   0.0  0
 SXS  CONST_09  C12   C11  C7   N8  180.00   0.0  0
 SXS  CONST_10  S13   N3   C2   O1  180.00   0.0  0
 SXS  CONST_11  H5    C5   C4   C2    0.00   0.0  0
 SXS  CONST_12  H6    C6   C5   C4  180.00   0.0  0
 SXS  CONST_13  H11   C11  C12  C4  180.00   0.0  0
 SXS  CONST_14  HN3   N3   C2   C4  180.00   0.0  0
 SXS  CONST_15  HN8   N8   C7   C6    0.00   0.0  0
 SXS  CONST_16  HN8A  N8   C7   C6  180.00   0.0  0
 SXS  Var_01    O14   S13  N3   C2  113.62  30.0  1

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
 SXS  plan-1  C7    0.020
 SXS  plan-1  N8    0.020
 SXS  plan-1  HN8   0.020
 SXS  plan-1  HN8A  0.020
 SXS  plan-2  O1    0.020
 SXS  plan-2  C2    0.020
 SXS  plan-2  N3    0.020
 SXS  plan-2  C4    0.020
 SXS  plan-2  C5    0.020
 SXS  plan-2  C6    0.020
 SXS  plan-2  C7    0.020
 SXS  plan-2  N8    0.020
 SXS  plan-2  C11   0.020
 SXS  plan-2  C12   0.020
 SXS  plan-2  S13   0.020
 SXS  plan-2  HN3   0.020
 SXS  plan-2  H5    0.020
 SXS  plan-2  H6    0.020
 SXS  plan-2  H11   0.020

