# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 12:23:28 2020
#   Inital geometry file: a 48 line input string
#   Ligand name: 3,6-dichloro-2-hydroxybenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1c(Cl)ccc(Cl)c1O
#
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
 HXX  HXX  '3,6-dichloro-2-hydroxybenzoic acid'  ligand  16  12  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HXX
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
 HXX  C2    C   CR6   0   0.448   0.7693  -0.6468   0.0993
 HXX  C3    C   CR6   0  -0.157   1.7354   0.3587   0.1220
 HXX  C4    C   CR16  0  -0.224   1.3769   1.6933   0.0663
 HXX  C5    C   CR16  0  -0.245   0.0430   2.0562  -0.0152
 HXX  C6    C   CR6   0  -0.054  -0.9175   1.0589  -0.0443
 HXX  O1'   O   O     0  -0.406  -2.0673  -1.7675  -1.0917
 HXX  O2'   O   OH1   0  -0.567  -1.9395  -1.7919   1.1423
 HXX  C1    C   CR6   0  -0.053  -0.5728  -0.2818   0.0123
 HXX  O2    O   OH1   0  -0.597   1.0425  -1.9518   0.1484
 HXX  CL1   CL  CL    0  -0.096   3.4004  -0.0961   0.2223
 HXX  CL2   CL  CL    0  -0.095  -2.5882   1.4883  -0.1376
 HXX  H4    H   HCR6  0   0.301   2.1428   2.4559   0.0873
 HXX  H5    H   HCR6  0   0.294  -0.2379   3.0986  -0.0554
 HXX  HO2'  H   HOH1  0   0.494  -2.6036  -2.4973   1.0795
 HXX  HO2   H   HOH1  0   0.482   1.9930  -2.1178   0.2114
 HXX  C1'   C   C     0   0.476  -1.6083  -1.3601  -0.0593

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
 HXX  C1   C2    aromatic  1.394  0.020  1.394
 HXX  C2   O2    single    1.334  0.020  1.334
 HXX  C2   C3    aromatic  1.395  0.020  1.395
 HXX  C4   C3    aromatic  1.383  0.020  1.383
 HXX  C3   CL1   single    1.729  0.020  1.729
 HXX  C5   C4    aromatic  1.385  0.020  1.385
 HXX  C4   H4    single    0.930  0.020  1.080
 HXX  C6   C5    aromatic  1.385  0.020  1.385
 HXX  C5   H5    single    0.930  0.020  1.080
 HXX  CL2  C6    single    1.727  0.020  1.727
 HXX  C6   C1    aromatic  1.385  0.020  1.385
 HXX  O1'  C1'   double    1.201  0.020  1.201
 HXX  C1'  C1    single    1.497  0.020  1.497
 HXX  C1'  O2'   single    1.319  0.020  1.319
 HXX  O2'  HO2'  single    0.850  0.020  0.980
 HXX  O2   HO2   single    0.850  0.020  0.980

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
 HXX  O2    C2   C1   117.11  3.000
 HXX  O2    C2   C3   124.25  3.000
 HXX  C1    C2   C3   118.64  3.000
 HXX  CL1   C3   C4   120.38  3.000
 HXX  CL1   C3   C2   118.59  3.000
 HXX  C4    C3   C2   121.03  3.000
 HXX  H4    C4   C5   119.92  3.000
 HXX  H4    C4   C3   119.75  3.000
 HXX  C5    C4   C3   120.33  3.000
 HXX  H5    C5   C6   120.91  3.000
 HXX  H5    C5   C4   120.36  3.000
 HXX  C6    C5   C4   118.73  3.000
 HXX  CL2   C6   C1   118.90  3.000
 HXX  C1    C6   C5   121.56  3.000
 HXX  CL2   C6   C5   119.53  3.000
 HXX  HO2'  O2'  C1'  110.53  3.000
 HXX  C1'   C1   C6   121.54  3.000
 HXX  C1'   C1   C2   118.72  3.000
 HXX  C6    C1   C2   119.71  3.000
 HXX  HO2   O2   C2   111.82  3.000
 HXX  C1    C1'  O2'  111.47  3.000
 HXX  O2'   C1'  O1'  125.17  3.000
 HXX  C1    C1'  O1'  123.36  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
 HXX  CONST_01  C5    C6   C1   C2    0.00   0.0  0
 HXX  CONST_02  C5    C4   C3   C2    0.00   0.0  0
 HXX  CONST_03  C6    C1   C2   C3    0.00   0.0  0
 HXX  CONST_04  C6    C5   C4   C3    0.00   0.0  0
 HXX  CONST_05  C1    C2   C3   C4    0.00   0.0  0
 HXX  CONST_06  C1    C6   C5   C4    0.00   0.0  0
 HXX  CONST_07  CL2   C6   C1   C2  180.00   0.0  0
 HXX  CONST_08  C1'   C1   C2   C3  180.00   0.0  0
 HXX  CONST_09  O2    C2   C3   C4  180.00   0.0  0
 HXX  CONST_10  CL2   C6   C5   C4  180.00   0.0  0
 HXX  CONST_11  CL1   C3   C4   C5  180.00   0.0  0
 HXX  CONST_12  C1'   C1   C6   C5  180.00   0.0  0
 HXX  CONST_13  O2    C2   C1   C6  180.00   0.0  0
 HXX  CONST_14  CL1   C3   C2   C1  180.00   0.0  0
 HXX  CONST_15  H4    C4   C3   C2  180.00   0.0  0
 HXX  CONST_16  H5    C5   C4   C3  180.00   0.0  0
 HXX  CONST_17  HO2'  O2'  C1'  C1  180.00   0.0  0
 HXX  Var_01    O1'   C1'  C1   C2  -95.38  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
 HXX  plan-1  C2    0.020
 HXX  plan-1  C3    0.020
 HXX  plan-1  C4    0.020
 HXX  plan-1  C5    0.020
 HXX  plan-1  C6    0.020
 HXX  plan-1  C1    0.020
 HXX  plan-1  O2    0.020
 HXX  plan-1  CL1   0.020
 HXX  plan-1  CL2   0.020
 HXX  plan-1  H4    0.020
 HXX  plan-1  H5    0.020
 HXX  plan-1  C1'   0.020
 HXX  plan-2  O1'   0.020
 HXX  plan-2  O2'   0.020
 HXX  plan-2  C1    0.020
 HXX  plan-2  HO2'  0.020
 HXX  plan-2  C1'   0.020

