# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 26 08:25:53 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  18  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  -0.198  -0.7769   1.4197  -0.2689
 S24  C4   C  CR6   0   0.387  -2.7829   0.2426   0.2911
 S24  C5   C  CR16  0  -0.471  -2.1349  -0.9691   0.0868
 S24  C6   C  CR6   0   0.434  -0.7974  -0.9908  -0.2972
 S24  C7   C  C     0   0.448   2.4097   0.0571   0.5644
 S24  O2   O  OH1   0  -0.578   3.7068   0.0650   0.3224
 S24  O4   O  OH1   0  -0.613  -0.2295  -2.1878  -0.4779
 S24  O1   O  O     0  -0.398   1.8807  -0.0320   1.6324
 S24  C1   C  CR6   0  -0.307  -0.1072   0.2150  -0.4703
 S24  O3   O  OH1   0  -0.623  -4.0700   0.3085   0.6610
 S24  C3   C  CR16  0  -0.359  -2.1018   1.4504   0.1103
 S24  H2   H  HCR6  0   0.278  -0.2424   2.3495  -0.4137
 S24  H5   H  HCR6  0   0.285  -2.6597  -1.9080   0.2238
 S24  HO2  H  HOH1  0   0.497   4.2084  -0.0204   1.1491
 S24  HO4  H  HOH1  0   0.473   0.6724  -2.0885  -0.8155
 S24  HO3  H  HOH1  0   0.480  -4.4422  -0.5746   0.7666
 S24  H3   H  HCR6  0   0.270  -2.6103   2.3918   0.2691
 S24  S1   S  S2    0  -0.004   1.5674   0.2018  -1.0019

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  1.393  0.020  1.393
 S24  C2  C3   aromatic  1.378  0.020  1.378
 S24  C2  H2   single    0.930  0.020  1.080
 S24  C5  C4   aromatic  1.389  0.020  1.389
 S24  C3  C4   aromatic  1.398  0.020  1.398
 S24  C4  O3   single    1.341  0.020  1.341
 S24  C6  C5   aromatic  1.392  0.020  1.392
 S24  C5  H5   single    0.930  0.020  1.080
 S24  O4  C6   single    1.337  0.020  1.337
 S24  C1  C6   aromatic  1.400  0.020  1.400
 S24  S1  C7   single    1.784  0.020  1.784
 S24  C7  O1   double    1.195  0.020  1.195
 S24  C7  O2   single    1.320  0.020  1.320
 S24  O2  HO2  single    0.850  0.020  0.980
 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  119.50  3.000
 S24  H2   C2  C1  119.09  3.000
 S24  C3   C2  C1  121.40  3.000
 S24  C3   C4  O3  117.44  3.000
 S24  O3   C4  C5  122.08  3.000
 S24  C3   C4  C5  120.48  3.000
 S24  H5   C5  C6  119.11  3.000
 S24  H5   C5  C4  120.73  3.000
 S24  C6   C5  C4  120.16  3.000
 S24  C1   C6  O4  123.02  3.000
 S24  C1   C6  C5  119.64  3.000
 S24  O4   C6  C5  117.35  3.000
 S24  S1   C7  O1  125.56  3.000
 S24  O1   C7  O2  126.83  3.000
 S24  S1   C7  O2  107.61  3.000
 S24  HO2  O2  C7  110.56  3.000
 S24  HO4  O4  C6  110.54  3.000
 S24  S1   C1  C6  120.05  3.000
 S24  S1   C1  C2  120.56  3.000
 S24  C6   C1  C2  119.34  3.000
 S24  HO3  O3  C4  110.84  3.000
 S24  H3   C3  C4  120.25  3.000
 S24  H3   C3  C2  120.77  3.000
 S24  C4   C3  C2  118.98  3.000
 S24  C1   S1  C7  100.65  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
 S24  CONST_16  HO2  O2  C7  O1    0.00  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  HO2  0.020
 S24  plan-2  S1   0.020

