# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 23:33:38 2022
#   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  16  12  .  2022-03-29  2022-03-29
;
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  -20.2979  12.3198  25.1375
 XLP  C4  C  CR56   0  -0.215  -21.2008  13.3035  27.0656
 XLP  C5  C  CR16   0  -0.322  -22.2272  13.5968  27.9548
 XLP  C6  C  CR6    0  -0.111  -23.4966  13.1041  27.6938
 XLP  C7  C  C      0   0.406  -24.6507  13.4134  28.6477
 XLP  C8  C  CR15   0  -0.222  -19.2761  12.9093  25.6453
 XLP  C1  C  CR16   0  -0.288  -23.7108  12.3228  26.5459
 XLP  C2  C  CR16   0  -0.292  -22.6929  12.0273  25.6633
 XLP  C3  C  CR56   0   0.323  -21.4129  12.5226  25.9188
 XLP  O1  O  OC    -1  -0.584  -24.3707  14.0896  29.6552
 XLP  O2  O  O      0  -0.583  -25.7654  12.9600  28.3281
 XLP  S1  S  S2     0   0.202  -19.5358  13.7783  27.1242
 XLP  H3  H  HCR6   0   0.257  -22.0481  14.1999  28.8344
 XLP  H5  H  HCR5   0   0.301  -18.2906  12.8879  25.1989
 XLP  H1  H  HCR6   0   0.247  -24.7059  11.9447  26.3556
 XLP  H2  H  HCR6   0   0.256  -22.8719  11.4223  24.7835

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  1.379  0.020  1.379
 XLP  C2  C3  aromatic  1.396  0.020  1.396
 XLP  C3  C4  aromatic  1.404  0.020  1.404
 XLP  C4  C5  aromatic  1.389  0.020  1.389
 XLP  C5  C6  aromatic  1.386  0.020  1.386
 XLP  C6  C7  single    1.529  0.020  1.529
 XLP  C7  O1  deloc     1.245  0.020  1.245
 XLP  C7  O2  deloc     1.245  0.020  1.245
 XLP  C4  S1  aromatic  1.732  0.020  1.732
 XLP  S1  C8  aromatic  1.735  0.020  1.735
 XLP  C8  N1  aromatic  1.284  0.020  1.284
 XLP  C1  C6  aromatic  1.405  0.020  1.405
 XLP  C3  N1  aromatic  1.377  0.020  1.377
 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

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  110.63  3.000
 XLP  S1  C4  C3  108.99  3.000
 XLP  S1  C4  C5  129.09  3.000
 XLP  C3  C4  C5  121.92  3.000
 XLP  H3  C5  C6  120.19  3.000
 XLP  H3  C5  C4  121.06  3.000
 XLP  C6  C5  C4  118.74  3.000
 XLP  C1  C6  C7  120.48  3.000
 XLP  C1  C6  C5  119.40  3.000
 XLP  C7  C6  C5  120.12  3.000
 XLP  O2  C7  O1  127.36  3.000
 XLP  O2  C7  C6  116.23  3.000
 XLP  O1  C7  C6  116.41  3.000
 XLP  H5  C8  S1  119.86  3.000
 XLP  H5  C8  N1  123.53  3.000
 XLP  S1  C8  N1  116.61  3.000
 XLP  H1  C1  C2  119.44  3.000
 XLP  H1  C1  C6  118.59  3.000
 XLP  C2  C1  C6  121.97  3.000
 XLP  H2  C2  C3  119.91  3.000
 XLP  H2  C2  C1  121.18  3.000
 XLP  C3  C2  C1  118.91  3.000
 XLP  C2  C3  C4  119.04  3.000
 XLP  C4  C3  N1  115.05  3.000
 XLP  C2  C3  N1  125.91  3.000
 XLP  C8  S1  C4   88.73  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  Var_01    O1  C7  C6  C5   -1.54  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

