# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 05:46:20 2020
#   Inital geometry file: a 42 line input string
#   Ligand name: 1,3-benzothiazol-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1sc2ccccc2n1
#
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
 CGD  CGD  '1,3-benzothiazol-2-ol    '  ligand  15  10  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_CGD
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
 CGD  C4  C  CR16  0  -0.271  -2.8111   0.5698   0.0083
 CGD  C5  C  CR16  0  -0.278  -1.6402   1.3119   0.0189
 CGD  C6  C  CR56  0  -0.234  -0.4359   0.6246   0.0142
 CGD  C3  C  CR16  0  -0.257  -2.7718  -0.8256  -0.0067
 CGD  C2  C  CR16  0  -0.307  -1.5661  -1.5064  -0.0114
 CGD  C1  C  CR56  0   0.345  -0.3790  -0.7788  -0.0007
 CGD  C   C  CR5   0   0.287   1.7671  -0.3842   0.0091
 CGD  S   S  S2    0   0.188   1.1831   1.2638   0.0245
 CGD  N   N  N     0  -0.451   0.8901  -1.3169  -0.0032
 CGD  H3  H  HCR6  0   0.262  -3.7643   1.0815   0.0111
 CGD  H4  H  HCR6  0   0.274  -1.6694   2.3932   0.0307
 CGD  H2  H  HCR6  0   0.261  -3.6976  -1.3857  -0.0152
 CGD  H1  H  HCR6  0   0.264  -1.5364  -2.5880  -0.0226
 CGD  H   H  HOH1  0   0.495   3.2866  -1.4881   0.0035
 CGD  O   O  OH1   0  -0.578   3.0734  -0.5432   0.0108

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
 CGD  C4  C3  aromatic  1.396  0.020  1.396
 CGD  C4  C5  aromatic  1.386  0.020  1.386
 CGD  C3  C2  aromatic  1.385  0.020  1.385
 CGD  C5  C6  aromatic  1.387  0.020  1.387
 CGD  C2  C1  aromatic  1.392  0.020  1.392
 CGD  C6  C1  aromatic  1.405  0.020  1.405
 CGD  C6  S   aromatic  1.741  0.020  1.741
 CGD  C1  N   aromatic  1.379  0.020  1.379
 CGD  S   C   aromatic  1.748  0.020  1.748
 CGD  N   C   aromatic  1.280  0.020  1.280
 CGD  C   O   single    1.316  0.020  1.316
 CGD  C4  H3  single    0.930  0.020  1.080
 CGD  C5  H4  single    0.930  0.020  1.080
 CGD  C3  H2  single    0.930  0.020  1.080
 CGD  C2  H1  single    0.930  0.020  1.080
 CGD  O   H   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
 CGD  H3  C4  C3  119.84  3.000
 CGD  H3  C4  C5  119.40  3.000
 CGD  C3  C4  C5  120.76  3.000
 CGD  H4  C5  C6  121.26  3.000
 CGD  H4  C5  C4  120.82  3.000
 CGD  C6  C5  C4  117.92  3.000
 CGD  S   C6  C1  109.23  3.000
 CGD  S   C6  C5  128.74  3.000
 CGD  C1  C6  C5  122.03  3.000
 CGD  H2  C3  C2  119.37  3.000
 CGD  H2  C3  C4  119.56  3.000
 CGD  C2  C3  C4  121.06  3.000
 CGD  H1  C2  C1  119.94  3.000
 CGD  H1  C2  C3  121.02  3.000
 CGD  C1  C2  C3  119.04  3.000
 CGD  N   C1  C2  125.52  3.000
 CGD  N   C1  C6  115.29  3.000
 CGD  C2  C1  C6  119.19  3.000
 CGD  N   C   S   117.25  3.000
 CGD  N   C   O   126.29  3.000
 CGD  S   C   O   116.45  3.000
 CGD  C   S   C6   87.97  3.000
 CGD  C   N   C1  110.26  3.000
 CGD  H   O   C   109.66  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
 CGD  CONST_01  C1  C2  C3  C4    0.00  0.0  0
 CGD  CONST_02  C1  C6  C5  C4    0.00  0.0  0
 CGD  CONST_03  S   C6  C5  C4  180.00  0.0  0
 CGD  CONST_04  C2  C3  C4  C5    0.00  0.0  0
 CGD  CONST_05  C2  C1  C6  C5    0.00  0.0  0
 CGD  CONST_06  N   C1  C6  C5  180.00  0.0  0
 CGD  CONST_07  C   S   C6  C5  180.00  0.0  0
 CGD  CONST_08  C3  C4  C5  C6    0.00  0.0  0
 CGD  CONST_09  C3  C2  C1  C6    0.00  0.0  0
 CGD  CONST_10  C   N   C1  C6    0.00  0.0  0
 CGD  CONST_11  N   C   S   C6    0.00  0.0  0
 CGD  CONST_12  N   C1  C2  C3  180.00  0.0  0
 CGD  CONST_13  S   C6  C1  C2  180.00  0.0  0
 CGD  CONST_14  C   N   C1  C2  180.00  0.0  0
 CGD  CONST_15  C   S   C6  C1    0.00  0.0  0
 CGD  CONST_16  S   C   N   C1    0.00  0.0  0
 CGD  CONST_17  N   C1  C6  S     0.00  0.0  0
 CGD  CONST_18  O   C   S   C6  180.00  0.0  0
 CGD  CONST_19  O   C   N   C1  180.00  0.0  0
 CGD  CONST_20  H1  C2  C3  C4  180.00  0.0  0
 CGD  CONST_21  H2  C3  C4  C5  180.00  0.0  0
 CGD  CONST_22  H3  C4  C5  C6  180.00  0.0  0
 CGD  CONST_23  H4  C5  C4  C3  180.00  0.0  0

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
 CGD  plan-1  C4  0.020
 CGD  plan-1  C5  0.020
 CGD  plan-1  C6  0.020
 CGD  plan-1  C3  0.020
 CGD  plan-1  C2  0.020
 CGD  plan-1  C1  0.020
 CGD  plan-1  C   0.020
 CGD  plan-1  S   0.020
 CGD  plan-1  N   0.020
 CGD  plan-1  H3  0.020
 CGD  plan-1  H4  0.020
 CGD  plan-1  H2  0.020
 CGD  plan-1  H1  0.020
 CGD  plan-1  O   0.020

