# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 14:53:52 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  15  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   0.341   0.7840  -0.6447   0.0265
 HXX  C3   C   CR6    0  -0.088   1.7442   0.3624   0.0571
 HXX  C4   C   CR16   0  -0.310   1.3836   1.6994   0.0806
 HXX  C5   C   CR16   0  -0.158   0.0413   2.0376   0.0422
 HXX  C6   C   CR6    0  -0.128  -0.9083   1.0341  -0.0441
 HXX  O1'  O   O      0  -0.557  -2.1525  -1.6502  -1.1466
 HXX  O2'  O   OC    -1  -0.604  -1.7456  -2.0349   1.0199
 HXX  C1   C   CR6    0  -0.062  -0.5678  -0.3115  -0.0291
 HXX  O2   O   OH1    0  -0.564   1.1395  -1.9492  -0.0023
 HXX  CL1  CL  CL     0  -0.097   3.4206  -0.0718   0.0896
 HXX  CL2  CL  CL     0  -0.179  -2.5828   1.4897  -0.0822
 HXX  H4   H   HCR6   0   0.276   2.1413   2.4695   0.1223
 HXX  H5   H   HCR6   0   0.282  -0.2294   3.0902   0.0678
 HXX  HO2  H   HOH1   0   0.508   1.6811  -2.1880   0.7594
 HXX  C1'  C   C      0   0.342  -1.6157  -1.4271  -0.0548

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  1.393  0.020  1.393
 HXX  C2   O2   single    1.352  0.020  1.352
 HXX  C2   C3   aromatic  1.392  0.020  1.392
 HXX  C4   C3   aromatic  1.385  0.020  1.385
 HXX  C3   CL1  single    1.732  0.020  1.732
 HXX  C5   C4   aromatic  1.385  0.020  1.385
 HXX  C4   H4   single    0.930  0.020  1.080
 HXX  C6   C5   aromatic  1.384  0.020  1.384
 HXX  C5   H5   single    0.930  0.020  1.080
 HXX  CL2  C6   single    1.736  0.020  1.736
 HXX  C6   C1   aromatic  1.388  0.020  1.388
 HXX  O1'  C1'  deloc     1.237  0.020  1.237
 HXX  C1'  C1   single    1.531  0.020  1.531
 HXX  C1'  O2'  deloc     1.242  0.020  1.242
 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   119.01  3.000
 HXX  O2   C2   C3   121.14  3.000
 HXX  C1   C2   C3   119.81  3.000
 HXX  CL1  C3   C4   119.58  3.000
 HXX  CL1  C3   C2   119.13  3.000
 HXX  C4   C3   C2   121.28  3.000
 HXX  H4   C4   C5   120.42  3.000
 HXX  H4   C4   C3   120.39  3.000
 HXX  C5   C4   C3   119.19  3.000
 HXX  H5   C5   C6   122.18  3.000
 HXX  H5   C5   C4   118.50  3.000
 HXX  C6   C5   C4   119.31  3.000
 HXX  CL2  C6   C1   119.43  3.000
 HXX  C1   C6   C5   122.26  3.000
 HXX  CL2  C6   C5   118.22  3.000
 HXX  C1'  C1   C6   122.57  3.000
 HXX  C1'  C1   C2   119.37  3.000
 HXX  C6   C1   C2   118.05  3.000
 HXX  HO2  O2   C2   111.69  3.000
 HXX  C1   C1'  O2'  114.44  3.000
 HXX  O2'  C1'  O1'  129.08  3.000
 HXX  C1   C1'  O1'  116.32  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  Var_01    O1'  C1'  C1  C2  -104.50  30.0  3

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  C1'  0.020

