# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 00:30:53 2020
#   Inital geometry file: a 64 line input string
#   Ligand name: 1,3-benzothiazole-2,5-disulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[S](=O)(=O)c1ccc2sc(nc2c1)[S](O)(=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
 S62  S62  '1,3-benzothiazole-2,5-disulfonic acid'  ligand  20  17  .  2021-08-23  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_S62
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
 S62  C1   C  C1    0  -0.318  -1.3100  -0.6723   0.0866
 S62  C2   C  CR5   0   0.367  -0.0306  -0.1159   0.0424
 S62  C3   C  CR5   0  -0.246   0.1265   1.2776  -0.0408
 S62  C4   C  C1    0  -0.265  -0.9747   2.1282  -0.0798
 S62  C5   C  C1    0  -0.257  -2.2329   1.5644  -0.0382
 S62  C6   C  C     0  -0.215  -2.3976   0.1740   0.0450
 S62  S13  S  S2    0   0.272   1.8099   1.6659  -0.0704
 S62  C14  C  CR5   0  -0.216   2.1493  -0.0342   0.0239
 S62  N15  N  N     0  -0.370   1.1457  -0.8270   0.0765
 S62  S20  S  S     0   1.428   3.8717  -0.5498   0.0245
 S62  O22  O  OS    0  -0.724   4.0358  -1.3256   1.2562
 S62  O24  O  OS    0  -0.725   4.0283  -1.3314  -1.2050
 S62  O26  O  OS   -1  -0.732   4.5711   0.7422   0.0173
 S62  S28  S  S     0   1.415  -4.0603  -0.4949   0.0257
 S62  O30  O  OS    0  -0.748  -4.8424   0.3849   0.9100
 S62  O32  O  OS   -1  -0.755  -4.4760  -0.4149  -1.3845
 S62  O34  O  OS    0  -0.742  -3.9433  -1.8759   0.5228
 S62  H1   H  H     0   0.277  -1.4284  -1.7452   0.1570
 S62  H4   H  H     0   0.280  -0.8537   3.2013  -0.1376
 S62  H5   H  H     0   0.275  -3.0988   2.2125  -0.0589

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
 S62  C2   C1   aromatic  1.396  0.020  1.396
 S62  C6   C1   aromatic  1.379  0.020  1.379
 S62  C1   H1   single    0.930  0.020  1.080
 S62  C3   C2   aromatic  1.405  0.020  1.405
 S62  C2   N15  aromatic  1.375  0.020  1.375
 S62  S13  C3   aromatic  1.728  0.020  1.728
 S62  C4   C3   aromatic  1.392  0.020  1.392
 S62  C4   C5   aromatic  1.379  0.020  1.379
 S62  C4   H4   single    0.930  0.020  1.080
 S62  C5   C6   aromatic  1.403  0.020  1.403
 S62  C5   H5   single    0.930  0.020  1.080
 S62  C6   S28  single    1.792  0.020  1.792
 S62  S13  C14  aromatic  1.736  0.020  1.736
 S62  C14  S20  single    1.798  0.020  1.798
 S62  C14  N15  aromatic  1.280  0.020  1.280
 S62  O24  S20  deloc     1.465  0.020  1.465
 S62  S20  O22  deloc     1.465  0.020  1.465
 S62  S20  O26  deloc     1.469  0.020  1.469
 S62  O30  S28  deloc     1.472  0.020  1.472
 S62  S28  O34  deloc     1.472  0.020  1.472
 S62  S28  O32  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
 S62  H1   C1   C6   121.63  3.000
 S62  H1   C1   C2   119.85  3.000
 S62  C6   C1   C2   118.52  3.000
 S62  N15  C2   C3   114.76  3.000
 S62  N15  C2   C1   125.26  3.000
 S62  C3   C2   C1   119.98  3.000
 S62  S13  C3   C4   129.26  3.000
 S62  C4   C3   C2   121.29  3.000
 S62  S13  C3   C2   109.45  3.000
 S62  H4   C4   C5   120.62  3.000
 S62  H4   C4   C3   121.29  3.000
 S62  C5   C4   C3   118.10  3.000
 S62  H5   C5   C6   120.07  3.000
 S62  H5   C5   C4   118.99  3.000
 S62  C6   C5   C4   120.93  3.000
 S62  S28  C6   C5   118.57  3.000
 S62  S28  C6   C1   120.20  3.000
 S62  C5   C6   C1   121.18  3.000
 S62  C14  S13  C3    88.25  3.000
 S62  S20  C14  N15  124.99  3.000
 S62  N15  C14  S13  117.09  3.000
 S62  S20  C14  S13  117.91  3.000
 S62  C14  N15  C2   110.45  3.000
 S62  O26  S20  O24  114.46  3.000
 S62  O26  S20  O22  114.62  3.000
 S62  O24  S20  O22  114.27  3.000
 S62  O26  S20  C14  101.76  3.000
 S62  O22  S20  C14  105.04  3.000
 S62  O24  S20  C14  104.78  3.000
 S62  O34  S28  O32  113.37  3.000
 S62  O32  S28  O30  113.13  3.000
 S62  O34  S28  O30  113.57  3.000
 S62  O32  S28  C6   104.59  3.000
 S62  O34  S28  C6   105.83  3.000
 S62  O30  S28  C6   105.27  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
 S62  CONST_01  S13  C3   C2   C1    180.00   0.0  0
 S62  CONST_02  C4   C3   C2   C1      0.00   0.0  0
 S62  CONST_03  C14  N15  C2   C1    180.00   0.0  0
 S62  CONST_04  C4   C5   C6   C1      0.00   0.0  0
 S62  CONST_05  C5   C6   C1   C2      0.00   0.0  0
 S62  CONST_06  C14  S13  C3   C2      0.00   0.0  0
 S62  CONST_07  C5   C4   C3   C2      0.00   0.0  0
 S62  CONST_08  S13  C14  N15  C2      0.00   0.0  0
 S62  CONST_09  C6   C1   C2   C3      0.00   0.0  0
 S62  CONST_10  C14  N15  C2   C3      0.00   0.0  0
 S62  CONST_11  N15  C14  S13  C3      0.00   0.0  0
 S62  CONST_12  C6   C5   C4   C3      0.00   0.0  0
 S62  CONST_13  N15  C2   C3   C4    180.00   0.0  0
 S62  CONST_14  C14  S13  C3   C4    180.00   0.0  0
 S62  CONST_15  S13  C3   C4   C5    180.00   0.0  0
 S62  CONST_16  N15  C2   C1   C6    180.00   0.0  0
 S62  CONST_17  N15  C2   C3   S13     0.00   0.0  0
 S62  CONST_18  S28  C6   C1   C2    180.00   0.0  0
 S62  CONST_19  S20  C14  N15  C2    180.00   0.0  0
 S62  CONST_20  S20  C14  S13  C3    180.00   0.0  0
 S62  CONST_21  S28  C6   C5   C4    180.00   0.0  0
 S62  CONST_22  H5   C5   C6   C1    180.00   0.0  0
 S62  CONST_23  H4   C4   C3   C2    180.00   0.0  0
 S62  CONST_24  H1   C1   C2   C3    180.00   0.0  0
 S62  Var_01    O30  S28  C6   C1    139.64  30.0  2
 S62  Var_02    O24  S20  C14  S13  -116.27  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
 S62  plan-1  C1   0.020
 S62  plan-1  C2   0.020
 S62  plan-1  C3   0.020
 S62  plan-1  C4   0.020
 S62  plan-1  C5   0.020
 S62  plan-1  C6   0.020
 S62  plan-1  S13  0.020
 S62  plan-1  C14  0.020
 S62  plan-1  N15  0.020
 S62  plan-1  S20  0.020
 S62  plan-1  S28  0.020
 S62  plan-1  H1   0.020
 S62  plan-1  H4   0.020
 S62  plan-1  H5   0.020

