# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 14:06:09 2020
#   Inital geometry file: a 52 line input string
#   Ligand name: 1,3-benzothiazole-6-sulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[S](=O)(=O)c1ccc2ncsc2c1
#
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
 B6S  B6S  '1,3-benzothiazole-6-sulfonic acid'  ligand  17  13  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_B6S
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
 B6S  C1   C  CR15   0  -0.217  -3.8630  -0.1380  -0.0379
 B6S  N1   N  N      0  -0.375  -3.2091  -1.2382   0.0723
 B6S  S1   S  S2     0   0.222  -2.9234   1.3124  -0.1859
 B6S  C2   C  CR56   0   0.333  -1.8552  -1.0006   0.0474
 B6S  C3   C  CR56   0  -0.224  -1.4923   0.3474  -0.0875
 B6S  C4   C  CR16   0  -0.285  -0.1611   0.7510  -0.1277
 B6S  C5   C  CR6    0  -0.221   0.8065  -0.2284  -0.0324
 B6S  C6   C  CR16   0  -0.247   0.4625  -1.5824   0.1012
 B6S  C7   C  CR16   0  -0.293  -0.8569  -1.9739   0.1419
 B6S  S8   S  S      0   1.416   2.5448   0.2073  -0.0449
 B6S  O9   O  OS     0  -0.750   3.1334  -0.6104  -1.1184
 B6S  O10  O  OS     0  -0.742   2.5957   1.6543  -0.3112
 B6S  H1   H  HCR5   0   0.308  -4.9433  -0.0801  -0.0420
 B6S  H4   H  HCR6   0   0.283   0.1055   1.7935  -0.2342
 B6S  H6   H  HCR6   0   0.272   1.2389  -2.3328   0.1695
 B6S  H7   H  HCR6   0   0.271  -1.1259  -3.0170   0.2447
 B6S  OXT  O  OS    -1  -0.752   3.0278  -0.1619   1.2958

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
 B6S  C1  N1   aromatic  1.285  0.020  1.285
 B6S  C1  S1   aromatic  1.734  0.020  1.734
 B6S  C1  H1   single    0.930  0.020  1.080
 B6S  N1  C2   aromatic  1.375  0.020  1.375
 B6S  S1  C3   aromatic  1.729  0.020  1.729
 B6S  C2  C3   aromatic  1.403  0.020  1.403
 B6S  C2  C7   aromatic  1.397  0.020  1.397
 B6S  C3  C4   aromatic  1.392  0.020  1.392
 B6S  C4  C5   aromatic  1.380  0.020  1.380
 B6S  C4  H4   single    0.930  0.020  1.080
 B6S  C5  C6   aromatic  1.403  0.020  1.403
 B6S  C5  S8   single    1.792  0.020  1.792
 B6S  C6  C7   aromatic  1.377  0.020  1.377
 B6S  C6  H6   single    0.930  0.020  1.080
 B6S  C7  H7   single    0.930  0.020  1.080
 B6S  S8  O9   deloc     1.472  0.020  1.472
 B6S  S8  O10  deloc     1.472  0.020  1.472
 B6S  S8  OXT  deloc     1.472  0.020  1.472

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
 B6S  H1   C1  S1   119.72  3.000
 B6S  H1   C1  N1   123.68  3.000
 B6S  S1   C1  N1   116.60  3.000
 B6S  C2   N1  C1   110.60  3.000
 B6S  C3   S1  C1    88.67  3.000
 B6S  C7   C2  C3   119.41  3.000
 B6S  C7   C2  N1   125.59  3.000
 B6S  C3   C2  N1   115.00  3.000
 B6S  C4   C3  C2   121.94  3.000
 B6S  C4   C3  S1   128.93  3.000
 B6S  C2   C3  S1   109.13  3.000
 B6S  H4   C4  C5   121.21  3.000
 B6S  H4   C4  C3   121.22  3.000
 B6S  C5   C4  C3   117.57  3.000
 B6S  S8   C5  C6   118.23  3.000
 B6S  S8   C5  C4   120.47  3.000
 B6S  C6   C5  C4   121.29  3.000
 B6S  H6   C6  C7   119.25  3.000
 B6S  H6   C6  C5   119.95  3.000
 B6S  C7   C6  C5   120.80  3.000
 B6S  H7   C7  C6   121.01  3.000
 B6S  H7   C7  C2   120.01  3.000
 B6S  C6   C7  C2   118.98  3.000
 B6S  OXT  S8  O10  113.57  3.000
 B6S  OXT  S8  O9   113.17  3.000
 B6S  O10  S8  O9   113.59  3.000
 B6S  OXT  S8  C5   104.53  3.000
 B6S  O10  S8  C5   105.89  3.000
 B6S  O9   S8  C5   104.95  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
 B6S  CONST_01  C3  C2  N1  C1     0.00   0.0  0
 B6S  CONST_02  C7  C2  N1  C1   180.00   0.0  0
 B6S  CONST_03  C2  C3  S1  C1     0.00   0.0  0
 B6S  CONST_04  C4  C3  S1  C1   180.00   0.0  0
 B6S  CONST_05  C3  S1  C1  N1     0.00   0.0  0
 B6S  CONST_06  S1  C3  C2  N1     0.00   0.0  0
 B6S  CONST_07  C4  C3  C2  N1   180.00   0.0  0
 B6S  CONST_08  C6  C7  C2  N1   180.00   0.0  0
 B6S  CONST_09  C2  N1  C1  S1     0.00   0.0  0
 B6S  CONST_10  C7  C2  C3  S1   180.00   0.0  0
 B6S  CONST_11  C5  C4  C3  S1   180.00   0.0  0
 B6S  CONST_12  C5  C4  C3  C2     0.00   0.0  0
 B6S  CONST_13  C5  C6  C7  C2     0.00   0.0  0
 B6S  CONST_14  C6  C7  C2  C3     0.00   0.0  0
 B6S  CONST_15  C6  C5  C4  C3     0.00   0.0  0
 B6S  CONST_16  C7  C2  C3  C4     0.00   0.0  0
 B6S  CONST_17  C7  C6  C5  C4     0.00   0.0  0
 B6S  CONST_18  S8  C5  C4  C3   180.00   0.0  0
 B6S  CONST_19  S8  C5  C6  C7   180.00   0.0  0
 B6S  CONST_20  H7  C7  C2  N1     0.00   0.0  0
 B6S  CONST_21  H4  C4  C3  S1     0.00   0.0  0
 B6S  CONST_22  H1  C1  N1  C2   180.00   0.0  0
 B6S  CONST_23  H6  C6  C7  C2   180.00   0.0  0
 B6S  Var_01    O9  S8  C5  C4  -126.33  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
 B6S  plan-1  C1  0.020
 B6S  plan-1  N1  0.020
 B6S  plan-1  S1  0.020
 B6S  plan-1  C2  0.020
 B6S  plan-1  C3  0.020
 B6S  plan-1  C4  0.020
 B6S  plan-1  C5  0.020
 B6S  plan-1  C6  0.020
 B6S  plan-1  C7  0.020
 B6S  plan-1  S8  0.020
 B6S  plan-1  H1  0.020
 B6S  plan-1  H4  0.020
 B6S  plan-1  H6  0.020
 B6S  plan-1  H7  0.020

