# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 12:21:38 2020
#   Inital geometry file: a 52 line input string
#   Ligand name: 4-azanyl-2-sulfanyl-benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc(C(O)=O)c(S)c1
#
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
 D0U  D0U  '4-azanyl-2-sulfanyl-benzoic acid'  ligand  17  11  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_D0U
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
 D0U  O2  O  OC    -1  -0.490  -2.2966  -1.7937   0.0873
 D0U  C7  C  C      0   0.506  -1.8431  -0.6635   0.1432
 D0U  O1  O  O      0  -0.615  -2.6829   0.3510   0.2193
 D0U  C3  C  CR6    0  -0.202  -0.3874  -0.3908   0.1276
 D0U  C2  C  CR16   0  -0.244   0.4419  -1.5198   0.0420
 D0U  C4  C  CR6    0  -0.072   0.2237   0.8928   0.1901
 D0U  S1  S  S2     0  -0.576  -0.6520   2.3996   0.2960
 D0U  C5  C  CR16   0  -0.352   1.6240   0.9516   0.1630
 D0U  C6  C  CR6    0   0.333   2.4313  -0.1808   0.0831
 D0U  N1  N  NH2    0  -0.859   3.7966  -0.0783   0.1120
 D0U  C1  C  CR16   0  -0.351   1.8119  -1.4431   0.0194
 D0U  H2  H  HCR6   0   0.247  -0.0199  -2.4969  -0.0104
 D0U  H3  H  HSH1   0   0.422  -2.1782   1.2270   0.2551
 D0U  H4  H  HCR6   0   0.240   2.0950   1.9272   0.2091
 D0U  H5  H  HNH2   0   0.382   4.1927   0.8122  -0.1407
 D0U  H6  H  HNH2   0   0.382   4.3189  -0.8573  -0.2541
 D0U  H7  H  HCR6   0   0.249   2.4120  -2.3424  -0.0480

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
 D0U  N1  C6  single    1.369  0.020  1.369
 D0U  C6  C5  aromatic  1.393  0.020  1.393
 D0U  C6  C1  aromatic  1.407  0.020  1.407
 D0U  C5  C4  aromatic  1.402  0.020  1.402
 D0U  C1  C2  aromatic  1.372  0.020  1.372
 D0U  C4  S1  single    1.746  0.020  1.746
 D0U  C4  C3  aromatic  1.423  0.020  1.423
 D0U  C2  C3  aromatic  1.403  0.020  1.403
 D0U  C3  C7  single    1.481  0.020  1.481
 D0U  C7  O1  deloc     1.319  0.020  1.319
 D0U  C7  O2  deloc     1.219  0.020  1.219
 D0U  C2  H2  single    0.930  0.020  1.080
 D0U  S1  H3  single    1.200  0.020  1.300
 D0U  C5  H4  single    0.930  0.020  1.080
 D0U  N1  H5  single    0.890  0.020  1.040
 D0U  N1  H6  single    0.890  0.020  1.040
 D0U  C1  H7  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
 D0U  C3  C7  O1  118.99  3.000
 D0U  O1  C7  O2  118.60  3.000
 D0U  C3  C7  O2  122.40  3.000
 D0U  C4  C3  C2  118.33  3.000
 D0U  C2  C3  C7  115.68  3.000
 D0U  C4  C3  C7  125.99  3.000
 D0U  H2  C2  C1  118.41  3.000
 D0U  H2  C2  C3  118.50  3.000
 D0U  C1  C2  C3  123.09  3.000
 D0U  C5  C4  S1  117.77  3.000
 D0U  S1  C4  C3  124.45  3.000
 D0U  C5  C4  C3  117.77  3.000
 D0U  H3  S1  C4   82.57  3.000
 D0U  H4  C5  C6  118.82  3.000
 D0U  H4  C5  C4  118.09  3.000
 D0U  C6  C5  C4  123.09  3.000
 D0U  C1  C6  N1  120.45  3.000
 D0U  C1  C6  C5  118.46  3.000
 D0U  N1  C6  C5  121.05  3.000
 D0U  H6  N1  H5  112.89  3.000
 D0U  H6  N1  C6  116.85  3.000
 D0U  H5  N1  C6  116.95  3.000
 D0U  H7  C1  C6  120.24  3.000
 D0U  H7  C1  C2  120.51  3.000
 D0U  C6  C1  C2  119.26  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
 D0U  CONST_01  C6  C5  C4  C3     0.00   0.0  0
 D0U  CONST_02  C6  C1  C2  C3     0.00   0.0  0
 D0U  CONST_03  C5  C6  C1  C2     0.00   0.0  0
 D0U  CONST_04  C5  C4  C3  C2     0.00   0.0  0
 D0U  CONST_05  C1  C6  C5  C4     0.00   0.0  0
 D0U  CONST_06  C1  C2  C3  C4     0.00   0.0  0
 D0U  CONST_07  C5  C4  C3  C7   180.00   0.0  0
 D0U  CONST_08  C1  C2  C3  C7   180.00   0.0  0
 D0U  CONST_09  N1  C6  C1  C2   180.00   0.0  0
 D0U  CONST_10  S1  C4  C3  C2   180.00   0.0  0
 D0U  CONST_11  N1  C6  C5  C4   180.00   0.0  0
 D0U  CONST_12  C6  C5  C4  S1   180.00   0.0  0
 D0U  CONST_13  H4  C5  C4  C3   180.00   0.0  0
 D0U  CONST_14  H7  C1  C2  C3   180.00   0.0  0
 D0U  CONST_15  H2  C2  C3  C4   180.00   0.0  0
 D0U  Var_01    C4  C3  C7  O2  -179.94  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
 D0U  plan-1  C7  0.020
 D0U  plan-1  C3  0.020
 D0U  plan-1  C2  0.020
 D0U  plan-1  C4  0.020
 D0U  plan-1  S1  0.020
 D0U  plan-1  C5  0.020
 D0U  plan-1  C6  0.020
 D0U  plan-1  N1  0.020
 D0U  plan-1  C1  0.020
 D0U  plan-1  H2  0.020
 D0U  plan-1  H4  0.020
 D0U  plan-1  H7  0.020
 D0U  plan-2  C6  0.020
 D0U  plan-2  N1  0.020
 D0U  plan-2  H5  0.020
 D0U  plan-2  H6  0.020
 D0U  plan-3  O2  0.020
 D0U  plan-3  C7  0.020
 D0U  plan-3  O1  0.020
 D0U  plan-3  C3  0.020

