# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 12:21:06 2021
#   Inital geometry file: a 49 line input string
#   Ligand name: 1,3-benzothiazole-6-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=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
 XLP  XLP  '1,3-benzothiazole-6-carboxylic acid'  ligand  17  12  .  2022-03-29  2022-11-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_XLP
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
 XLP  N1  N  N     0  -0.375  -20.3096  12.2844  25.1754
 XLP  C4  C  CR56  0  -0.224  -21.2164  13.2518  27.1057
 XLP  C5  C  CR16  0  -0.279  -22.2451  13.5468  27.9885
 XLP  C6  C  CR6   0  -0.101  -23.5115  13.0595  27.6948
 XLP  C7  C  C     0   0.543  -24.6706  13.3281  28.5812
 XLP  C8  C  CR15  0  -0.209  -19.2866  12.8551  25.7050
 XLP  C1  C  CR16  0  -0.256  -23.7320  12.2933  26.5372
 XLP  C2  C  CR16  0  -0.289  -22.7072  12.0061  25.6648
 XLP  C3  C  CR56  0   0.347  -21.4275  12.4886  25.9458
 XLP  O1  O  OH1   0  -0.593  -24.3594  14.0702  29.6340
 XLP  O2  O  O     0  -0.436  -25.7856  12.9158  28.3683
 XLP  S1  S  S2    0   0.236  -19.5498  13.7050  27.1920
 XLP  H3  H  HCR6  0   0.286  -22.0543  14.1386  28.8727
 XLP  H5  H  HCR5  0   0.313  -18.2952  12.8270  25.2729
 XLP  H1  H  HCR6  0   0.272  -24.7262  11.9238  26.3276
 XLP  H2  H  HCR6  0   0.275  -22.8813  11.4172  24.7742
 XLP  H4  H  HOH1  0   0.490  -25.1458  14.2171  30.1803

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
 XLP  C1  C2  aromatic  1.376  0.020  1.376
 XLP  C2  C3  aromatic  1.396  0.020  1.396
 XLP  C3  C4  aromatic  1.404  0.020  1.404
 XLP  C4  C5  aromatic  1.387  0.020  1.387
 XLP  C5  C6  aromatic  1.388  0.020  1.388
 XLP  C6  C7  single    1.484  0.020  1.484
 XLP  C7  O1  single    1.325  0.020  1.325
 XLP  C7  O2  double    1.208  0.020  1.208
 XLP  C4  S1  aromatic  1.729  0.020  1.729
 XLP  S1  C8  aromatic  1.733  0.020  1.733
 XLP  C8  N1  aromatic  1.286  0.020  1.286
 XLP  C1  C6  aromatic  1.406  0.020  1.406
 XLP  C3  N1  aromatic  1.373  0.020  1.373
 XLP  C5  H3  single    0.930  0.020  1.080
 XLP  C8  H5  single    0.930  0.020  1.080
 XLP  C1  H1  single    0.930  0.020  1.080
 XLP  C2  H2  single    0.930  0.020  1.080
 XLP  O1  H4  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
 XLP  C3  N1  C8  110.53  3.000
 XLP  S1  C4  C3  109.18  3.000
 XLP  S1  C4  C5  128.84  3.000
 XLP  C3  C4  C5  121.98  3.000
 XLP  H3  C5  C6  121.75  3.000
 XLP  H3  C5  C4  120.40  3.000
 XLP  C6  C5  C4  117.85  3.000
 XLP  C1  C6  C7  117.91  3.000
 XLP  C1  C6  C5  120.58  3.000
 XLP  C7  C6  C5  121.51  3.000
 XLP  O2  C7  O1  123.24  3.000
 XLP  O2  C7  C6  123.65  3.000
 XLP  O1  C7  C6  113.11  3.000
 XLP  H5  C8  S1  119.65  3.000
 XLP  H5  C8  N1  123.58  3.000
 XLP  S1  C8  N1  116.77  3.000
 XLP  H1  C1  C2  119.38  3.000
 XLP  H1  C1  C6  119.36  3.000
 XLP  C2  C1  C6  121.26  3.000
 XLP  H2  C2  C3  120.08  3.000
 XLP  H2  C2  C1  121.04  3.000
 XLP  C3  C2  C1  118.87  3.000
 XLP  C2  C3  C4  119.46  3.000
 XLP  C4  C3  N1  114.95  3.000
 XLP  C2  C3  N1  125.59  3.000
 XLP  H4  O1  C7  110.02  3.000
 XLP  C8  S1  C4   88.57  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
 XLP  CONST_01  C4  S1  C8  N1    0.00   0.0  0
 XLP  CONST_02  C1  C2  C3  N1  180.00   0.0  0
 XLP  CONST_03  C5  C4  C3  N1  180.00   0.0  0
 XLP  CONST_04  S1  C4  C3  N1    0.00   0.0  0
 XLP  CONST_05  C1  C2  C3  C4    0.00   0.0  0
 XLP  CONST_06  C8  N1  C3  C4    0.00   0.0  0
 XLP  CONST_07  C1  C6  C5  C4    0.00   0.0  0
 XLP  CONST_08  C2  C3  C4  C5    0.00   0.0  0
 XLP  CONST_09  C8  S1  C4  C5  180.00   0.0  0
 XLP  CONST_10  C2  C1  C6  C5    0.00   0.0  0
 XLP  CONST_11  C3  C4  C5  C6    0.00   0.0  0
 XLP  CONST_12  S1  C4  C5  C6  180.00   0.0  0
 XLP  CONST_13  C3  C2  C1  C6    0.00   0.0  0
 XLP  CONST_14  C3  C4  S1  C8    0.00   0.0  0
 XLP  CONST_15  C2  C3  N1  C8  180.00   0.0  0
 XLP  CONST_16  S1  C4  C3  C2  180.00   0.0  0
 XLP  CONST_17  S1  C8  N1  C3    0.00   0.0  0
 XLP  CONST_18  C7  C6  C5  C4  180.00   0.0  0
 XLP  CONST_19  C2  C1  C6  C7  180.00   0.0  0
 XLP  CONST_20  H2  C2  C3  N1    0.00   0.0  0
 XLP  CONST_21  H5  C8  S1  C4  180.00   0.0  0
 XLP  CONST_22  H1  C1  C6  C5  180.00   0.0  0
 XLP  CONST_23  H3  C5  C6  C1  180.00   0.0  0
 XLP  CONST_24  H4  O1  C7  C6  180.00   0.0  0
 XLP  Var_01    O1  C7  C6  C5    0.62  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
 XLP  plan-1  N1  0.020
 XLP  plan-1  C4  0.020
 XLP  plan-1  C5  0.020
 XLP  plan-1  C6  0.020
 XLP  plan-1  C7  0.020
 XLP  plan-1  C8  0.020
 XLP  plan-1  C1  0.020
 XLP  plan-1  C2  0.020
 XLP  plan-1  C3  0.020
 XLP  plan-1  S1  0.020
 XLP  plan-1  H3  0.020
 XLP  plan-1  H5  0.020
 XLP  plan-1  H1  0.020
 XLP  plan-1  H2  0.020
 XLP  plan-2  C6  0.020
 XLP  plan-2  C7  0.020
 XLP  plan-2  O1  0.020
 XLP  plan-2  O2  0.020
 XLP  plan-2  H4  0.020

