# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 26 13:35:24 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  23  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  -0.401  -0.5385  -2.3361   0.7562
 S8A  C7  C  CR5   0   0.614  -0.0708  -1.2447   0.5529
 S8A  C3  C  CR56  0   0.052   1.3213  -0.9319   0.1635
 S8A  C2  C  CR16  0  -0.277   2.3551  -1.8343  -0.0023
 S8A  C8  C  CR16  0  -0.227   3.5994  -1.3436  -0.3796
 S8A  C1  C  CR16  0  -0.238   3.8015   0.0177  -0.5848
 S8A  C9  C  CR16  0  -0.266   2.7649   0.9302  -0.4174
 S8A  C5  C  CR56  0  -0.215   1.5401   0.4176  -0.0481
 S8A  S1  S  S     0   1.455   0.0675   1.3298   0.2457
 S8A  O1  O  OS    0  -0.613   0.1922   2.1865   1.4061
 S8A  O5  O  OS    0  -0.607  -0.4929   1.8965  -0.9629
 S8A  N1  N  NR5   0  -0.699  -0.7818  -0.0690   0.6671
 S8A  C4  C  CH2   0  -0.453  -2.2095  -0.0348   0.8285
 S8A  C6  C  C     0   0.557  -2.9155  -0.4429  -0.4489
 S8A  O3  O  O     0  -0.420  -2.3507  -0.7514  -1.4622
 S8A  O2  O  OH1   0  -0.584  -4.2255  -0.4175  -0.2836
 S8A  H1  H  HCR6  0   0.285   2.1981  -2.8921   0.1593
 S8A  H2  H  HCR6  0   0.289   4.4234  -2.0303  -0.5155
 S8A  H3  H  HCR6  0   0.291   4.7784   0.3755  -0.8788
 S8A  H4  H  HCR6  0   0.301   2.9213   1.9884  -0.5755
 S8A  H5  H  HCH2  0   0.336  -2.5011  -0.7009   1.6425
 S8A  H6  H  HCH2  0   0.330  -2.5282   0.9652   1.1301
 S8A  H7  H  HOH1  0   0.491  -4.6755  -0.6902  -1.0977

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  1.391  0.020  1.391
 S8A  C9  C5  aromatic  1.378  0.020  1.378
 S8A  O5  S1  double    1.448  0.020  1.448
 S8A  C8  C2  aromatic  1.390  0.020  1.390
 S8A  C5  S1  single    1.757  0.020  1.757
 S8A  C5  C3  aromatic  1.383  0.020  1.383
 S8A  C2  C3  aromatic  1.382  0.020  1.382
 S8A  S1  O1  double    1.448  0.020  1.448
 S8A  S1  N1  single    1.690  0.020  1.690
 S8A  C3  C7  single    1.479  0.020  1.479
 S8A  O3  C6  double    1.200  0.020  1.200
 S8A  N1  C7  single    1.379  0.020  1.379
 S8A  N1  C4  single    1.437  0.020  1.437
 S8A  C7  O4  double    1.205  0.020  1.205
 S8A  C6  O2  single    1.321  0.020  1.321
 S8A  C6  C4  single    1.516  0.020  1.516
 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
 S8A  O2  H7  single    0.850  0.020  0.980

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  109.08  3.000
 S8A  N1  C7  O4  123.95  3.000
 S8A  C3  C7  O4  126.97  3.000
 S8A  C5  C3  C2  120.01  3.000
 S8A  C2  C3  C7  126.69  3.000
 S8A  C5  C3  C7  113.29  3.000
 S8A  H1  C2  C8  121.05  3.000
 S8A  H1  C2  C3  120.80  3.000
 S8A  C8  C2  C3  118.14  3.000
 S8A  H2  C8  C1  119.48  3.000
 S8A  H2  C8  C2  119.48  3.000
 S8A  C1  C8  C2  121.03  3.000
 S8A  H3  C1  C9  119.27  3.000
 S8A  H3  C1  C8  119.68  3.000
 S8A  C9  C1  C8  121.05  3.000
 S8A  H4  C9  C5  122.13  3.000
 S8A  H4  C9  C1  121.10  3.000
 S8A  C5  C9  C1  116.77  3.000
 S8A  S1  C5  C9  126.62  3.000
 S8A  S1  C5  C3  110.38  3.000
 S8A  C9  C5  C3  122.98  3.000
 S8A  N1  S1  O5  109.73  3.000
 S8A  N1  S1  O1  109.47  3.000
 S8A  O5  S1  O1  118.09  3.000
 S8A  N1  S1  C5   91.90  3.000
 S8A  O1  S1  C5  111.66  3.000
 S8A  O5  S1  C5  112.83  3.000
 S8A  C4  N1  S1  120.50  3.000
 S8A  C4  N1  C7  122.81  3.000
 S8A  S1  N1  C7  115.22  3.000
 S8A  H6  C4  H5  105.96  3.000
 S8A  H6  C4  C6  110.09  3.000
 S8A  H5  C4  C6  109.86  3.000
 S8A  H6  C4  N1  110.04  3.000
 S8A  H5  C4  N1  109.55  3.000
 S8A  C6  C4  N1  111.20  3.000
 S8A  O2  C6  O3  125.26  3.000
 S8A  O2  C6  C4  110.58  3.000
 S8A  O3  C6  C4  124.17  3.000
 S8A  H7  O2  C6  110.49  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_09  C4  N1  C7  C3  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  CONST_14  C4  N1  C7  O4    0.00   0.0  0
 S8A  CONST_15  H7  O2  C6  C4  180.00   0.0  0
 S8A  Var_01    O5  S1  N1  C7  112.10  30.0  1
 S8A  Var_02    C6  C4  N1  C7  -70.99  30.0  3
 S8A  Var_03    O3  C6  C4  N1   -0.13  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
 S8A  plan-2  H7  0.020

