# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 02:23:54 2020
#   Inital geometry file: a 69 line input string
#   Ligand name: (1,1-dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CN1C(=O)c2ccccc2[S]1(=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
 S8A  S8A  '(1,1-dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)acetic acid'  ligand  22  16  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_S8A
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
 S8A  O4  O  O      0  -0.416  -0.4722  -2.3042   0.8967
 S8A  C7  C  CR5    0   0.610  -0.0361  -1.2062   0.6509
 S8A  C3  C  CR56   0   0.043   1.3471  -0.8947   0.2183
 S8A  C2  C  CR16   0  -0.282   2.3832  -1.7928   0.0426
 S8A  C8  C  CR16   0  -0.229   3.6168  -1.3001  -0.3667
 S8A  C1  C  CR16   0  -0.241   3.8075   0.0603  -0.5905
 S8A  C9  C  CR16   0  -0.271   2.7692   0.9682  -0.4104
 S8A  C5  C  CR56   0  -0.216   1.5545   0.4521  -0.0127
 S8A  S1  S  S      0   1.448   0.0783   1.3487   0.3116
 S8A  O1  O  OS     0  -0.628   0.2368   2.2253   1.4561
 S8A  O5  O  OS     0  -0.616  -0.5044   1.9137  -0.8887
 S8A  N1  N  NR5    0  -0.679  -0.7492  -0.0383   0.7798
 S8A  C4  C  CH2    0  -0.474  -2.1975  -0.0164   0.8366
 S8A  C6  C  C      0   0.429  -2.8622  -0.4402  -0.4956
 S8A  O3  O  O      0  -0.582  -2.1169  -0.8397  -1.4005
 S8A  O2  O  OC    -1  -0.610  -4.1019  -0.3442  -0.4944
 S8A  H1  H  HCR6   0   0.281   2.2365  -2.8496   0.2201
 S8A  H2  H  HCR6   0   0.285   4.4417  -1.9837  -0.5124
 S8A  H3  H  HCR6   0   0.288   4.7763   0.4202  -0.9078
 S8A  H4  H  HCR6   0   0.297   2.9166   2.0260  -0.5801
 S8A  H5  H  HCH2   0   0.287  -2.5146  -0.6842   1.6392
 S8A  H6  H  HCH2   0   0.276  -2.5247   0.9825   1.1312

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
 S8A  C1  C9  aromatic  1.391  0.020  1.391
 S8A  C1  C8  aromatic  1.392  0.020  1.392
 S8A  C9  C5  aromatic  1.378  0.020  1.378
 S8A  O5  S1  double    1.449  0.020  1.449
 S8A  C8  C2  aromatic  1.390  0.020  1.390
 S8A  C5  S1  single    1.757  0.020  1.757
 S8A  C5  C3  aromatic  1.382  0.020  1.382
 S8A  C2  C3  aromatic  1.382  0.020  1.382
 S8A  S1  O1  double    1.450  0.020  1.450
 S8A  S1  N1  single    1.682  0.020  1.682
 S8A  C3  C7  single    1.482  0.020  1.482
 S8A  O3  C6  deloc     1.239  0.020  1.239
 S8A  N1  C7  single    1.374  0.020  1.374
 S8A  N1  C4  single    1.450  0.020  1.450
 S8A  C7  O4  double    1.207  0.020  1.207
 S8A  C6  O2  deloc     1.243  0.020  1.243
 S8A  C6  C4  single    1.548  0.020  1.548
 S8A  C2  H1  single    0.930  0.020  1.080
 S8A  C8  H2  single    0.930  0.020  1.080
 S8A  C1  H3  single    0.930  0.020  1.080
 S8A  C9  H4  single    0.930  0.020  1.080
 S8A  C4  H5  single    0.970  0.020  1.090
 S8A  C4  H6  single    0.970  0.020  1.090

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
 S8A  N1  C7  C3  109.45  3.000
 S8A  N1  C7  O4  124.51  3.000
 S8A  C3  C7  O4  126.00  3.000
 S8A  C5  C3  C2  119.96  3.000
 S8A  C2  C3  C7  126.86  3.000
 S8A  C5  C3  C7  113.18  3.000
 S8A  H1  C2  C8  121.00  3.000
 S8A  H1  C2  C3  120.82  3.000
 S8A  C8  C2  C3  118.18  3.000
 S8A  H2  C8  C1  119.46  3.000
 S8A  H2  C8  C2  119.51  3.000
 S8A  C1  C8  C2  121.03  3.000
 S8A  H3  C1  C9  119.32  3.000
 S8A  H3  C1  C8  119.69  3.000
 S8A  C9  C1  C8  120.99  3.000
 S8A  H4  C9  C5  122.12  3.000
 S8A  H4  C9  C1  121.09  3.000
 S8A  C5  C9  C1  116.79  3.000
 S8A  S1  C5  C9  127.04  3.000
 S8A  S1  C5  C3  109.89  3.000
 S8A  C9  C5  C3  123.05  3.000
 S8A  N1  S1  O5  110.75  3.000
 S8A  N1  S1  O1  109.43  3.000
 S8A  O5  S1  O1  117.51  3.000
 S8A  N1  S1  C5   92.52  3.000
 S8A  O1  S1  C5  111.24  3.000
 S8A  O5  S1  C5  112.58  3.000
 S8A  C4  N1  S1  119.35  3.000
 S8A  C4  N1  C7  122.34  3.000
 S8A  S1  N1  C7  114.80  3.000
 S8A  H6  C4  H5  105.92  3.000
 S8A  H6  C4  C6  110.74  3.000
 S8A  H5  C4  C6  109.92  3.000
 S8A  H6  C4  N1  108.90  3.000
 S8A  H5  C4  N1  108.05  3.000
 S8A  C6  C4  N1  113.03  3.000
 S8A  O2  C6  O3  128.73  3.000
 S8A  O2  C6  C4  113.96  3.000
 S8A  O3  C6  C4  117.30  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
 S8A  CONST_01  C1  C9  C5  C3    0.00   0.0  0
 S8A  CONST_02  C1  C8  C2  C3    0.00   0.0  0
 S8A  CONST_03  C9  C1  C8  C2    0.00   0.0  0
 S8A  CONST_04  C9  C5  C3  C2    0.00   0.0  0
 S8A  CONST_05  C5  C9  C1  C8    0.00   0.0  0
 S8A  CONST_06  C5  C3  C2  C8    0.00   0.0  0
 S8A  CONST_07  S1  N1  C7  C3    0.00   0.0  0
 S8A  CONST_08  S1  N1  C7  O4  180.00   0.0  0
 S8A  CONST_10  H1  C2  C3  C7    0.00   0.0  0
 S8A  CONST_11  H4  C9  C5  C3  180.00   0.0  0
 S8A  CONST_12  H2  C8  C2  C3  180.00   0.0  0
 S8A  CONST_13  H3  C1  C8  C2  180.00   0.0  0
 S8A  Var_01    O5  S1  N1  C7  111.68  30.0  1
 S8A  Var_02    C6  C4  N1  C7  -67.32  30.0  3
 S8A  Var_03    O3  C6  C4  N1    5.38  30.0  2

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
 S8A  plan-1  O4  0.020
 S8A  plan-1  C7  0.020
 S8A  plan-1  C3  0.020
 S8A  plan-1  C2  0.020
 S8A  plan-1  C8  0.020
 S8A  plan-1  C1  0.020
 S8A  plan-1  C9  0.020
 S8A  plan-1  C5  0.020
 S8A  plan-1  S1  0.020
 S8A  plan-1  N1  0.020
 S8A  plan-1  C4  0.020
 S8A  plan-1  H1  0.020
 S8A  plan-1  H2  0.020
 S8A  plan-1  H3  0.020
 S8A  plan-1  H4  0.020
 S8A  plan-2  C4  0.020
 S8A  plan-2  C6  0.020
 S8A  plan-2  O3  0.020
 S8A  plan-2  O2  0.020

