# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 06:24:36 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: 2-hydroxyisoquinoline-1(2H)-thione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ON1C=Cc2ccccc2C1=S
#
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
 HQT  HQT  2-hydroxyisoquinoline-1(2H)-thione  ligand  19  12  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HQT
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
 HQT  S1  S  S1    0  -0.353   1.8904   1.6415  -0.1030
 HQT  C1  C  CR6   0   0.181   0.9421   0.2493  -0.0363
 HQT  C9  C  CR66  0  -0.025  -0.4987   0.2091  -0.0172
 HQT  C8  C  CR16  0  -0.299  -1.2454   1.3997  -0.0545
 HQT  C7  C  CR16  0  -0.247  -2.6173   1.3600  -0.0379
 HQT  C6  C  CR16  0  -0.238  -3.2901   0.1293   0.0176
 HQT  C5  C  CR16  0  -0.302  -2.5822  -1.0455   0.0555
 HQT  C4  C  CR66  0   0.243  -1.1757  -1.0288   0.0383
 HQT  C3  C  CR16  0  -0.445  -0.4139  -2.2288   0.0760
 HQT  C2  C  CR16  0   0.036   0.9314  -2.1628   0.0570
 HQT  N1  N  NR6   0  -0.189   1.5541  -0.9514   0.0021
 HQT  O1  O  OH1   0  -0.519   2.9028  -1.0153  -0.0129
 HQT  H1  H  HCR6  0   0.265  -0.7249   2.3468  -0.0978
 HQT  H2  H  HCR6  0   0.271  -3.1840   2.2808  -0.0680
 HQT  H3  H  HCR6  0   0.273  -4.3717   0.1087   0.0308
 HQT  H4  H  HCR6  0   0.269  -3.0973  -1.9966   0.1000
 HQT  H5  H  HCR6  0   0.289  -0.8979  -3.1935   0.1226
 HQT  H6  H  HCR6  0   0.335   1.5809  -3.0243   0.0820
 HQT  H7  H  HOH1  0   0.457   3.1815  -0.0681  -0.0556

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
 HQT  C2  C3  double    1.347  0.020  1.347
 HQT  C2  N1  single    1.363  0.020  1.363
 HQT  C3  C4  single    1.422  0.020  1.422
 HQT  O1  N1  single    1.350  0.020  1.350
 HQT  N1  C1  single    1.348  0.020  1.348
 HQT  C4  C5  aromatic  1.407  0.020  1.407
 HQT  C4  C9  aromatic  1.412  0.020  1.412
 HQT  C5  C6  aromatic  1.372  0.020  1.372
 HQT  C1  C9  single    1.441  0.020  1.441
 HQT  C1  S1  double    1.686  0.020  1.686
 HQT  C9  C8  aromatic  1.406  0.020  1.406
 HQT  C6  C7  aromatic  1.404  0.020  1.404
 HQT  C8  C7  aromatic  1.373  0.020  1.373
 HQT  C8  H1  single    0.930  0.020  1.080
 HQT  C7  H2  single    0.930  0.020  1.080
 HQT  C6  H3  single    0.930  0.020  1.080
 HQT  C5  H4  single    0.930  0.020  1.080
 HQT  C3  H5  single    0.930  0.020  1.080
 HQT  C2  H6  single    0.930  0.020  1.080
 HQT  O1  H7  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
 HQT  N1  C1  C9  115.37  3.000
 HQT  C9  C1  S1  125.87  3.000
 HQT  N1  C1  S1  118.77  3.000
 HQT  C4  C9  C8  119.26  3.000
 HQT  C8  C9  C1  120.46  3.000
 HQT  C4  C9  C1  120.28  3.000
 HQT  H1  C8  C7  120.45  3.000
 HQT  H1  C8  C9  119.14  3.000
 HQT  C7  C8  C9  120.40  3.000
 HQT  H2  C7  C6  119.76  3.000
 HQT  H2  C7  C8  119.92  3.000
 HQT  C6  C7  C8  120.33  3.000
 HQT  H3  C6  C5  119.95  3.000
 HQT  H3  C6  C7  119.76  3.000
 HQT  C5  C6  C7  120.30  3.000
 HQT  H4  C5  C4  119.12  3.000
 HQT  H4  C5  C6  120.52  3.000
 HQT  C4  C5  C6  120.36  3.000
 HQT  C3  C4  C5  121.69  3.000
 HQT  C5  C4  C9  119.36  3.000
 HQT  C3  C4  C9  118.95  3.000
 HQT  H5  C3  C2  119.46  3.000
 HQT  H5  C3  C4  120.98  3.000
 HQT  C2  C3  C4  119.56  3.000
 HQT  H6  C2  N1  115.81  3.000
 HQT  H6  C2  C3  124.17  3.000
 HQT  N1  C2  C3  120.02  3.000
 HQT  O1  N1  C2  114.50  3.000
 HQT  O1  N1  C1  119.68  3.000
 HQT  C2  N1  C1  125.82  3.000
 HQT  H7  O1  N1  103.69  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
 HQT  CONST_01  C6  C5  C4  C9    0.00  0.0  0
 HQT  CONST_02  C6  C7  C8  C9    0.00  0.0  0
 HQT  CONST_03  C5  C4  C9  C8    0.00  0.0  0
 HQT  CONST_04  C5  C6  C7  C8    0.00  0.0  0
 HQT  CONST_05  C4  C5  C6  C7    0.00  0.0  0
 HQT  CONST_06  C4  C9  C8  C7    0.00  0.0  0
 HQT  CONST_07  H1  C8  C9  C1    0.00  0.0  0
 HQT  CONST_08  H4  C5  C4  C9  180.00  0.0  0
 HQT  CONST_09  H2  C7  C8  C9  180.00  0.0  0
 HQT  CONST_10  H3  C6  C7  C8  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
 HQT  plan-1  S1  0.020
 HQT  plan-1  C1  0.020
 HQT  plan-1  C9  0.020
 HQT  plan-1  C8  0.020
 HQT  plan-1  C7  0.020
 HQT  plan-1  C6  0.020
 HQT  plan-1  C5  0.020
 HQT  plan-1  C4  0.020
 HQT  plan-1  C3  0.020
 HQT  plan-1  C2  0.020
 HQT  plan-1  N1  0.020
 HQT  plan-1  O1  0.020
 HQT  plan-1  H1  0.020
 HQT  plan-1  H2  0.020
 HQT  plan-1  H3  0.020
 HQT  plan-1  H4  0.020
 HQT  plan-1  H5  0.020
 HQT  plan-1  H6  0.020

