# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 10:52:49 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  16  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 PERFECT
;

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  -0.504  -1.1562   2.1806   1.2916
 QAS  C7  C  C      0   0.370  -0.9418   1.6868   0.1723
 QAS  O2  O  OC    -1  -0.749  -1.2262   2.1546  -0.9437
 QAS  C2  C  CR6    0   0.067  -0.1198   0.4083   0.1498
 QAS  N1  N  N      0  -0.402   1.1927   0.6304   0.2829
 QAS  C6  C  CR6    0  -0.011   2.0280  -0.3906   0.2242
 QAS  S   S  S2     0  -0.197   3.7587  -0.0722   0.4058
 QAS  C5  C  CR16   0  -0.253   1.6189  -1.7039   0.0231
 QAS  C4  C  CR16   0  -0.197   0.2624  -1.9248  -0.1186
 QAS  C3  C  CR6    0  -0.135  -0.6437  -0.8708  -0.0505
 QAS  C8  C  C      0   0.406  -2.1330  -1.1496  -0.1496
 QAS  O4  O  O      0  -0.623  -2.8960  -0.2643   0.2745
 QAS  O3  O  OC    -1  -0.491  -2.4557  -2.2926  -0.5327
 QAS  H2  H  HCR6   0   0.257   2.3316  -2.5169  -0.0177
 QAS  H3  H  HCR6   0   0.222  -0.1042  -2.9303  -0.2785
 QAS  H6  H  HSH1   0   0.240   3.6588   1.2576   0.5026

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  deloc     1.243  0.020  1.243
 QAS  C4  C5  aromatic  1.382  0.020  1.382
 QAS  C4  C3  aromatic  1.392  0.020  1.392
 QAS  C8  O3  deloc     1.248  0.020  1.248
 QAS  C8  C3  single    1.518  0.020  1.518
 QAS  C5  C6  aromatic  1.390  0.020  1.390
 QAS  C3  C2  aromatic  1.397  0.020  1.397
 QAS  C6  N1  aromatic  1.320  0.020  1.320
 QAS  C6  S   single    1.769  0.020  1.769
 QAS  C2  N1  aromatic  1.338  0.020  1.338
 QAS  C2  C7  single    1.520  0.020  1.520
 QAS  O1  C7  deloc     1.242  0.020  1.242
 QAS  C7  O2  deloc     1.243  0.020  1.243
 QAS  C5  H2  single    0.930  0.020  1.080
 QAS  C4  H3  single    0.930  0.020  1.080
 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  115.28  3.000
 QAS  O2  C7  O1  128.31  3.000
 QAS  C2  C7  O1  116.17  3.000
 QAS  C3  C2  N1  122.30  3.000
 QAS  N1  C2  C7  112.92  3.000
 QAS  C3  C2  C7  124.72  3.000
 QAS  C6  N1  C2  119.20  3.000
 QAS  C5  C6  S   118.21  3.000
 QAS  S   C6  N1  118.37  3.000
 QAS  C5  C6  N1  123.42  3.000
 QAS  H6  S   C6   96.50  3.000
 QAS  H2  C5  C4  121.51  3.000
 QAS  H2  C5  C6  121.44  3.000
 QAS  C4  C5  C6  117.05  3.000
 QAS  H3  C4  C3  119.37  3.000
 QAS  H3  C4  C5  119.76  3.000
 QAS  C3  C4  C5  120.87  3.000
 QAS  C8  C3  C4  119.76  3.000
 QAS  C8  C3  C2  123.06  3.000
 QAS  C4  C3  C2  117.16  3.000
 QAS  O3  C8  O4  126.74  3.000
 QAS  O3  C8  C3  116.23  3.000
 QAS  O4  C8  C3  116.67  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  Var_01    C3  C2  C7  O1  103.92  30.0  2
 QAS  Var_02    O4  C8  C3  C2  -17.14  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-3  C3  0.020
 QAS  plan-3  C8  0.020
 QAS  plan-3  O4  0.020
 QAS  plan-3  O3  0.020

