# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 22:13:22 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  18  13  .  2021-08-06  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

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  -0.206  -3.8319  -0.0788   0.0476
 B6S  N1   N  N     0  -0.372  -3.1874  -1.1900   0.0964
 B6S  S1   S  S2    0   0.252  -2.8867   1.3690  -0.0610
 B6S  C2   C  CR56  0   0.360  -1.8352  -0.9640   0.0501
 B6S  C3   C  CR56  0  -0.232  -1.4653   0.3888  -0.0382
 B6S  C4   C  CR16  0  -0.243  -0.1360   0.7824  -0.0972
 B6S  C5   C  CR6   0  -0.249   0.8114  -0.2229  -0.0648
 B6S  C6   C  CR16  0  -0.221   0.4739  -1.5799   0.0213
 B6S  C7   C  CR16  0  -0.289  -0.8497  -1.9530   0.0799
 B6S  S8   S  S     0   1.473   2.5141   0.2180  -0.1482
 B6S  O9   O  OS    0  -0.635   3.2582  -0.8244  -0.8257
 B6S  O10  O  OS    0  -0.634   2.6461   1.5841  -0.6126
 B6S  H1   H  HCR5  0   0.317  -4.9116  -0.0115   0.0707
 B6S  H4   H  HCR6  0   0.306   0.1381   1.8260  -0.1696
 B6S  H6   H  HCR6  0   0.294   1.2439  -2.3384   0.0367
 B6S  H7   H  HCR6  0   0.286  -1.1290  -2.9958   0.1445
 B6S  OXT  O  OS    0  -0.713   2.8333   0.1555   1.4186
 B6S  HXT  H  H     0   0.506   3.7797   0.3007   1.5978

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  1.732  0.020  1.732
 B6S  C1   H1   single    0.930  0.020  1.080
 B6S  N1   C2   aromatic  1.372  0.020  1.372
 B6S  S1   C3   aromatic  1.727  0.020  1.727
 B6S  C2   C3   aromatic  1.405  0.020  1.405
 B6S  C2   C7   aromatic  1.396  0.020  1.396
 B6S  C3   C4   aromatic  1.388  0.020  1.388
 B6S  C4   C5   aromatic  1.382  0.020  1.382
 B6S  C4   H4   single    0.930  0.020  1.080
 B6S  C5   C6   aromatic  1.401  0.020  1.401
 B6S  C5   S8   single    1.761  0.020  1.761
 B6S  C6   C7   aromatic  1.376  0.020  1.376
 B6S  C6   H6   single    0.930  0.020  1.080
 B6S  C7   H7   single    0.930  0.020  1.080
 B6S  S8   O9   double    1.449  0.020  1.449
 B6S  S8   O10  double    1.449  0.020  1.449
 B6S  S8   OXT  single    1.600  0.020  1.600
 B6S  OXT  HXT  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
 B6S  H1   C1   S1   119.59  3.000
 B6S  H1   C1   N1   123.59  3.000
 B6S  S1   C1   N1   116.82  3.000
 B6S  C2   N1   C1   110.52  3.000
 B6S  C3   S1   C1    88.50  3.000
 B6S  C7   C2   C3   119.83  3.000
 B6S  C7   C2   N1   125.33  3.000
 B6S  C3   C2   N1   114.84  3.000
 B6S  C4   C3   C2   121.86  3.000
 B6S  C4   C3   S1   128.83  3.000
 B6S  C2   C3   S1   109.31  3.000
 B6S  H4   C4   C5   122.00  3.000
 B6S  H4   C4   C3   121.29  3.000
 B6S  C5   C4   C3   116.71  3.000
 B6S  S8   C5   C6   118.58  3.000
 B6S  S8   C5   C4   118.66  3.000
 B6S  C6   C5   C4   122.75  3.000
 B6S  H6   C6   C7   119.61  3.000
 B6S  H6   C6   C5   120.59  3.000
 B6S  C7   C6   C5   119.79  3.000
 B6S  H7   C7   C6   120.82  3.000
 B6S  H7   C7   C2   120.12  3.000
 B6S  C6   C7   C2   119.06  3.000
 B6S  OXT  S8   O10  109.42  3.000
 B6S  OXT  S8   O9   109.10  3.000
 B6S  O10  S8   O9   118.80  3.000
 B6S  OXT  S8   C5    97.86  3.000
 B6S  O10  S8   C5   109.84  3.000
 B6S  O9   S8   C5   109.79  3.000
 B6S  HXT  OXT  S8   111.60  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  -148.26  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

