# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 24 13:16:54 2020
#   Inital geometry file: a 54 line input string
#   Ligand name: 6-sulfanylpyridine-2,3-dicarboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccc(S)nc1C(O)=O
#
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
 QAS  QAS  '6-sulfanylpyridine-2,3-dicarboxylic acid'  ligand  18  13  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_QAS
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
 QAS  O1  O  O     0  -0.420  -1.2405   2.1969   1.2921
 QAS  C7  C  C     0   0.489  -1.0152   1.6413   0.2513
 QAS  O2  O  OH1   0  -0.576  -1.3645   2.0727  -0.9437
 QAS  C2  C  CR6   0   0.171  -0.1659   0.4013   0.1607
 QAS  N1  N  N     0  -0.428   1.1263   0.6571   0.2865
 QAS  C6  C  CR6   0   0.069   1.9804  -0.3540   0.2340
 QAS  S   S  S2    0  -0.118   3.6916  -0.0195   0.4015
 QAS  C5  C  CR16  0  -0.283   1.5760  -1.6769   0.0512
 QAS  C4  C  CR16  0  -0.123   0.2295  -1.9317  -0.0733
 QAS  C3  C  CR6   0  -0.135  -0.6831  -0.8766  -0.0181
 QAS  C8  C  C     0   0.534  -2.1449  -1.0742  -0.1032
 QAS  O4  O  O     0  -0.434  -2.9398  -0.1868   0.0943
 QAS  O3  O  OH1   0  -0.587  -2.4808  -2.3147  -0.4077
 QAS  H1  H  HOH1  0   0.493  -1.8815   2.8912  -0.8744
 QAS  H2  H  HCR6  0   0.299   2.2985  -2.4801   0.0132
 QAS  H3  H  HCR6  0   0.294  -0.1069  -2.9500  -0.2079
 QAS  H5  H  HOH1  0   0.496  -3.4456  -2.4066  -0.4306
 QAS  H6  H  HSH1  0   0.260   3.5757   1.3071   0.5248

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
 QAS  O4  C8  double    1.208  0.020  1.208
 QAS  C4  C5  aromatic  1.376  0.020  1.376
 QAS  C4  C3  aromatic  1.396  0.020  1.396
 QAS  C8  O3  single    1.321  0.020  1.321
 QAS  C8  C3  single    1.478  0.020  1.478
 QAS  C5  C6  aromatic  1.395  0.020  1.395
 QAS  C3  C2  aromatic  1.390  0.020  1.390
 QAS  C6  N1  aromatic  1.325  0.020  1.325
 QAS  C6  S   single    1.752  0.020  1.752
 QAS  C2  N1  aromatic  1.323  0.020  1.323
 QAS  C2  C7  single    1.506  0.020  1.506
 QAS  O1  C7  double    1.201  0.020  1.201
 QAS  C7  O2  single    1.318  0.020  1.318
 QAS  O2  H1  single    0.850  0.020  0.980
 QAS  C5  H2  single    0.930  0.020  1.080
 QAS  C4  H3  single    0.930  0.020  1.080
 QAS  O3  H5  single    0.850  0.020  0.980
 QAS  S   H6  single    1.200  0.020  1.300

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
 QAS  C2  C7  O2  111.38  3.000
 QAS  O2  C7  O1  125.78  3.000
 QAS  C2  C7  O1  122.61  3.000
 QAS  H1  O2  C7  110.65  3.000
 QAS  C3  C2  N1  123.59  3.000
 QAS  N1  C2  C7  112.70  3.000
 QAS  C3  C2  C7  123.71  3.000
 QAS  C6  N1  C2  118.57  3.000
 QAS  C5  C6  S   118.47  3.000
 QAS  S   C6  N1  118.71  3.000
 QAS  C5  C6  N1  122.82  3.000
 QAS  H6  S   C6   96.52  3.000
 QAS  H2  C5  C4  120.88  3.000
 QAS  H2  C5  C6  121.02  3.000
 QAS  C4  C5  C6  118.09  3.000
 QAS  H3  C4  C3  120.90  3.000
 QAS  H3  C4  C5  119.35  3.000
 QAS  C3  C4  C5  119.75  3.000
 QAS  C8  C3  C4  122.91  3.000
 QAS  C8  C3  C2  119.90  3.000
 QAS  C4  C3  C2  117.17  3.000
 QAS  O3  C8  O4  124.09  3.000
 QAS  O3  C8  C3  112.98  3.000
 QAS  O4  C8  C3  122.93  3.000
 QAS  H5  O3  C8  110.34  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
 QAS  CONST_01  C5  C4  C3  C2    0.00   0.0  0
 QAS  CONST_02  C5  C6  N1  C2    0.00   0.0  0
 QAS  CONST_03  C4  C5  C6  N1    0.00   0.0  0
 QAS  CONST_04  C4  C3  C2  N1    0.00   0.0  0
 QAS  CONST_05  C3  C4  C5  C6    0.00   0.0  0
 QAS  CONST_06  C3  C2  N1  C6    0.00   0.0  0
 QAS  CONST_07  C4  C3  C2  C7  180.00   0.0  0
 QAS  CONST_08  C6  N1  C2  C7  180.00   0.0  0
 QAS  CONST_09  S   C6  N1  C2  180.00   0.0  0
 QAS  CONST_10  C8  C3  C2  N1  180.00   0.0  0
 QAS  CONST_11  C4  C5  C6  S   180.00   0.0  0
 QAS  CONST_12  C8  C3  C4  C5  180.00   0.0  0
 QAS  CONST_13  H3  C4  C3  C2  180.00   0.0  0
 QAS  CONST_14  H2  C5  C6  N1  180.00   0.0  0
 QAS  CONST_15  H1  O2  C7  C2  180.00   0.0  0
 QAS  CONST_16  H5  O3  C8  C3  180.00   0.0  0
 QAS  Var_01    C3  C2  C7  O1  103.86  30.0  2
 QAS  Var_02    O4  C8  C3  C2   -6.82  30.0  2

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
 QAS  plan-1  C7  0.020
 QAS  plan-1  C2  0.020
 QAS  plan-1  N1  0.020
 QAS  plan-1  C6  0.020
 QAS  plan-1  S   0.020
 QAS  plan-1  C5  0.020
 QAS  plan-1  C4  0.020
 QAS  plan-1  C3  0.020
 QAS  plan-1  C8  0.020
 QAS  plan-1  H2  0.020
 QAS  plan-1  H3  0.020
 QAS  plan-2  O1  0.020
 QAS  plan-2  C7  0.020
 QAS  plan-2  O2  0.020
 QAS  plan-2  C2  0.020
 QAS  plan-2  H1  0.020
 QAS  plan-3  C3  0.020
 QAS  plan-3  C8  0.020
 QAS  plan-3  O4  0.020
 QAS  plan-3  O3  0.020
 QAS  plan-3  H5  0.020

