# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 10:12:26 2020
#   Inital geometry file: a 39 line input string
#   Ligand name: benzenethiol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Sc1ccccc1
#
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
 BT6  BT6  'benzenethiol             '  ligand  13  7  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_BT6
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
 BT6  S1   S  S2    0  -0.270   2.2560  -0.2483   0.0263
 BT6  C1   C  CR6   0  -0.051   0.4855  -0.1315   0.0541
 BT6  C6   C  CR16  0  -0.276  -0.1510   1.1066   0.0827
 BT6  C5   C  CR16  0  -0.219  -1.5357   1.1767   0.0494
 BT6  C4   C  CR16  0  -0.287  -2.2892   0.0146  -0.0507
 BT6  C3   C  CR16  0  -0.203  -1.6556  -1.2177  -0.0986
 BT6  C2   C  CR16  0  -0.255  -0.2720  -1.2934  -0.0337
 BT6  HS1  H  HSH1  0   0.231   2.5131   0.5552   1.0653
 BT6  H6   H  HCR6  0   0.277   0.4432   2.0098   0.1291
 BT6  H5   H  HCR6  0   0.277  -2.0326   2.1361   0.0865
 BT6  H4   H  HCR6  0   0.223  -3.3690   0.0716  -0.0941
 BT6  H3   H  HCR6  0   0.272  -2.2424  -2.1231  -0.1750
 BT6  H2   H  HCR6  0   0.281   0.2307  -2.2519  -0.0511

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
 BT6  S1  C1   single    1.775  0.020  1.775
 BT6  C1  C6   aromatic  1.392  0.020  1.392
 BT6  C1  C2   aromatic  1.390  0.020  1.390
 BT6  C6  C5   aromatic  1.387  0.020  1.387
 BT6  C5  C4   aromatic  1.389  0.020  1.389
 BT6  C4  C3   aromatic  1.387  0.020  1.387
 BT6  C3  C2   aromatic  1.387  0.020  1.387
 BT6  S1  HS1  single    1.200  0.020  1.300
 BT6  C6  H6   single    0.930  0.020  1.080
 BT6  C5  H5   single    0.930  0.020  1.080
 BT6  C4  H4   single    0.930  0.020  1.080
 BT6  C3  H3   single    0.930  0.020  1.080
 BT6  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
 BT6  HS1  S1  C1   98.05  3.000
 BT6  C2   C1  C6  119.70  3.000
 BT6  C2   C1  S1  119.20  3.000
 BT6  C6   C1  S1  120.99  3.000
 BT6  H6   C6  C5  120.47  3.000
 BT6  H6   C6  C1  119.48  3.000
 BT6  C5   C6  C1  120.06  3.000
 BT6  H5   C5  C4  119.72  3.000
 BT6  H5   C5  C6  120.20  3.000
 BT6  C4   C5  C6  120.08  3.000
 BT6  H4   C4  C3  120.09  3.000
 BT6  H4   C4  C5  120.02  3.000
 BT6  C3   C4  C5  119.89  3.000
 BT6  H3   C3  C2  119.92  3.000
 BT6  H3   C3  C4  119.90  3.000
 BT6  C2   C3  C4  120.17  3.000
 BT6  H2   C2  C3  120.71  3.000
 BT6  H2   C2  C1  119.22  3.000
 BT6  C3   C2  C1  120.07  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
 BT6  CONST_01  C4  C5  C6  C1    0.00  0.0  0
 BT6  CONST_02  C4  C3  C2  C1    0.00  0.0  0
 BT6  CONST_03  C3  C2  C1  C6    0.00  0.0  0
 BT6  CONST_04  C3  C4  C5  C6    0.00  0.0  0
 BT6  CONST_05  C2  C1  C6  C5    0.00  0.0  0
 BT6  CONST_06  C2  C3  C4  C5    0.00  0.0  0
 BT6  CONST_07  C5  C6  C1  S1  180.00  0.0  0
 BT6  CONST_08  C3  C2  C1  S1  180.00  0.0  0
 BT6  CONST_09  H5  C5  C6  C1  180.00  0.0  0
 BT6  CONST_10  H3  C3  C2  C1  180.00  0.0  0
 BT6  CONST_11  H2  C2  C1  C6  180.00  0.0  0
 BT6  CONST_12  H4  C4  C5  C6  180.00  0.0  0
 BT6  CONST_13  H6  C6  C5  C4  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
 BT6  plan-1  S1  0.020
 BT6  plan-1  C1  0.020
 BT6  plan-1  C6  0.020
 BT6  plan-1  C5  0.020
 BT6  plan-1  C4  0.020
 BT6  plan-1  C3  0.020
 BT6  plan-1  C2  0.020
 BT6  plan-1  H6  0.020
 BT6  plan-1  H5  0.020
 BT6  plan-1  H4  0.020
 BT6  plan-1  H3  0.020
 BT6  plan-1  H2  0.020

