# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 19:55:01 2020
#   Inital geometry file: a 52 line input string
#   Ligand name: S-(2,4-dihydroxyphenyl) hydrogen thiocarbonate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)Sc1ccc(O)cc1O
#
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
 S24  S24  'S-(2,4-dihydroxyphenyl) hydrogen thiocarbonate'  ligand  17  12  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_S24
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
 S24  C2   C  CR16   0  -0.231  -0.8615   1.4924  -0.1646
 S24  C4   C  CR6    0   0.360  -2.7006   0.0210   0.2616
 S24  C5   C  CR16   0  -0.478  -1.8901  -1.0650  -0.0554
 S24  C6   C  CR6    0   0.416  -0.5665  -0.8664  -0.4321
 S24  C7   C  C      0   0.364   2.6418   0.1409   0.5024
 S24  O2   O  OC    -1  -0.574   3.8420   0.2710   0.2708
 S24  O4   O  OH1    0  -0.613   0.2300  -1.8970  -0.7557
 S24  O1   O  O      0  -0.534   2.0168  -0.2588   1.4728
 S24  C1   C  CR6    0  -0.223  -0.0296   0.4275  -0.4874
 S24  O3   O  OH1    0  -0.632  -3.9736  -0.2413   0.6154
 S24  C3   C  CR16   0  -0.408  -2.1865   1.3131   0.2037
 S24  H2   H  HCR6   0   0.260  -0.4586   2.4967  -0.2035
 S24  H5   H  HCR6   0   0.272  -2.3006  -2.0681  -0.0068
 S24  HO4  H  HOH1   0   0.474  -0.2583  -2.7256  -0.6902
 S24  HO3  H  HOH1   0   0.475  -4.4373   0.5777   0.8215
 S24  H3   H  HCR6   0   0.266  -2.8054   2.1695   0.4445
 S24  S1   S  S2     0  -0.191   1.6323   0.7004  -0.9875

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
 S24  C1  C2   aromatic  1.389  0.020  1.389
 S24  C2  C3   aromatic  1.387  0.020  1.387
 S24  C2  H2   single    0.930  0.020  1.080
 S24  C5  C4   aromatic  1.392  0.020  1.392
 S24  C3  C4   aromatic  1.392  0.020  1.392
 S24  C4  O3   single    1.347  0.020  1.347
 S24  C6  C5   aromatic  1.390  0.020  1.390
 S24  C5  H5   single    0.930  0.020  1.080
 S24  O4  C6   single    1.342  0.020  1.342
 S24  C1  C6   aromatic  1.402  0.020  1.402
 S24  S1  C7   single    1.885  0.020  1.885
 S24  C7  O1   deloc     1.222  0.020  1.222
 S24  C7  O2   deloc     1.229  0.020  1.229
 S24  O4  HO4  single    0.850  0.020  0.980
 S24  S1  C1   single    1.757  0.020  1.757
 S24  O3  HO3  single    0.850  0.020  0.980
 S24  C3  H3   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
 S24  H2   C2  C3  119.01  3.000
 S24  H2   C2  C1  118.67  3.000
 S24  C3   C2  C1  122.32  3.000
 S24  C3   C4  O3  122.73  3.000
 S24  O3   C4  C5  117.28  3.000
 S24  C3   C4  C5  119.99  3.000
 S24  H5   C5  C6  120.29  3.000
 S24  H5   C5  C4  119.40  3.000
 S24  C6   C5  C4  120.31  3.000
 S24  C1   C6  O4  118.16  3.000
 S24  C1   C6  C5  120.47  3.000
 S24  O4   C6  C5  121.37  3.000
 S24  S1   C7  O1  116.81  3.000
 S24  O1   C7  O2  133.15  3.000
 S24  S1   C7  O2  110.04  3.000
 S24  HO4  O4  C6  110.06  3.000
 S24  S1   C1  C6  121.12  3.000
 S24  S1   C1  C2  120.89  3.000
 S24  C6   C1  C2  117.97  3.000
 S24  HO3  O3  C4  110.21  3.000
 S24  H3   C3  C4  120.89  3.000
 S24  H3   C3  C2  120.17  3.000
 S24  C4   C3  C2  118.94  3.000
 S24  C1   S1  C7  103.63  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
 S24  CONST_01  C5  C6  C1  C2    0.00  0.0  0
 S24  CONST_02  C5  C4  C3  C2    0.00  0.0  0
 S24  CONST_03  C1  C6  C5  C4    0.00  0.0  0
 S24  CONST_04  C1  C2  C3  C4    0.00  0.0  0
 S24  CONST_05  C3  C4  C5  C6    0.00  0.0  0
 S24  CONST_06  C3  C2  C1  C6    0.00  0.0  0
 S24  CONST_07  O4  C6  C1  C2  180.00  0.0  0
 S24  CONST_08  O3  C4  C3  C2  180.00  0.0  0
 S24  CONST_09  O4  C6  C5  C4  180.00  0.0  0
 S24  CONST_10  S1  C1  C6  C5  180.00  0.0  0
 S24  CONST_11  O3  C4  C5  C6  180.00  0.0  0
 S24  CONST_12  C3  C2  C1  S1  180.00  0.0  0
 S24  CONST_13  H2  C2  C3  C4  180.00  0.0  0
 S24  CONST_14  H3  C3  C4  C5  180.00  0.0  0
 S24  CONST_15  H5  C5  C6  C1  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
 S24  plan-1  C2  0.020
 S24  plan-1  C4  0.020
 S24  plan-1  C5  0.020
 S24  plan-1  C6  0.020
 S24  plan-1  O4  0.020
 S24  plan-1  C1  0.020
 S24  plan-1  O3  0.020
 S24  plan-1  C3  0.020
 S24  plan-1  H2  0.020
 S24  plan-1  H5  0.020
 S24  plan-1  H3  0.020
 S24  plan-1  S1  0.020
 S24  plan-2  C7  0.020
 S24  plan-2  O2  0.020
 S24  plan-2  O1  0.020
 S24  plan-2  S1  0.020

