# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 03:13:42 2020
#   Inital geometry file: a 48 line input string
#   Ligand name: 3,5-dichloro-2-hydroxybenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1cc(Cl)cc(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
 C2U  C2U  '3,5-dichloro-2-hydroxybenzoic acid'  ligand  15  12  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_C2U
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
 C2U  O7B  O   OC    -1  -0.538   2.4610   2.3464   0.0742
 C2U  C7   C   C      0   0.511   2.3102   1.1260   0.1067
 C2U  O7A  O   O      0  -0.628   3.2445   0.2648   0.1686
 C2U  C6   C   CR6    0  -0.290   0.9129   0.5536   0.0701
 C2U  C1   C   CR16   0  -0.243  -0.1918   1.3913  -0.0068
 C2U  C5   C   CR6    0   0.437   0.7416  -0.8431   0.1115
 C2U  O5   O   OH1    0  -0.629   1.7735  -1.6611   0.1840
 C2U  C4   C   CR6    0  -0.166  -0.5636  -1.3476   0.0728
 C2U  CL4  CL  CL     0  -0.112  -0.7829  -3.0625   0.1228
 C2U  C3   C   CR16   0  -0.179  -1.6641  -0.5163  -0.0046
 C2U  C2   C   CR6    0  -0.064  -1.4651   0.8569  -0.0441
 C2U  CL2  CL  CL     0  -0.139  -2.8451   1.9069  -0.1438
 C2U  H1   H   HCR6   0   0.275  -0.0431   2.4622  -0.0383
 C2U  HO5  H   HOH1   0   0.469   2.5833  -1.0061   0.1916
 C2U  H3   H   HCR6   0   0.296  -2.6612  -0.9344  -0.0344

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
 C2U  O7B  C7   deloc     1.230  0.020  1.230
 C2U  C7   O7A  deloc     1.272  0.020  1.272
 C2U  C7   C6   single    1.510  0.020  1.510
 C2U  C6   C1   aromatic  1.389  0.020  1.389
 C2U  C6   C5   aromatic  1.408  0.020  1.408
 C2U  C1   C2   aromatic  1.381  0.020  1.381
 C2U  C5   O5   single    1.319  0.020  1.319
 C2U  C5   C4   aromatic  1.400  0.020  1.400
 C2U  C4   CL4  single    1.730  0.020  1.730
 C2U  C4   C3   aromatic  1.381  0.020  1.381
 C2U  C3   C2   aromatic  1.388  0.020  1.388
 C2U  C2   CL2  single    1.737  0.020  1.737
 C2U  C1   H1   single    0.930  0.020  1.080
 C2U  O5   HO5  single    0.850  0.020  0.980
 C2U  C3   H3   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
 C2U  C6   C7  O7A  115.09  3.000
 C2U  C6   C7  O7B  119.26  3.000
 C2U  O7A  C7  O7B  125.65  3.000
 C2U  C5   C6  C1   120.23  3.000
 C2U  C5   C6  C7   119.20  3.000
 C2U  C1   C6  C7   120.57  3.000
 C2U  H1   C1  C2   120.60  3.000
 C2U  H1   C1  C6   119.31  3.000
 C2U  C2   C1  C6   120.09  3.000
 C2U  C4   C5  O5   120.50  3.000
 C2U  C4   C5  C6   118.04  3.000
 C2U  O5   C5  C6   121.46  3.000
 C2U  HO5  O5  C5   102.63  3.000
 C2U  C3   C4  CL4  119.82  3.000
 C2U  C3   C4  C5   121.84  3.000
 C2U  CL4  C4  C5   118.34  3.000
 C2U  H3   C3  C2   120.92  3.000
 C2U  H3   C3  C4   120.22  3.000
 C2U  C2   C3  C4   118.86  3.000
 C2U  CL2  C2  C3   119.06  3.000
 C2U  CL2  C2  C1   120.00  3.000
 C2U  C3   C2  C1   120.94  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
 C2U  CONST_01  C3   C2  C1  C6     0.00   0.0  0
 C2U  CONST_02  C3   C4  C5  C6     0.00   0.0  0
 C2U  CONST_03  C4   C5  C6  C1     0.00   0.0  0
 C2U  CONST_04  C4   C3  C2  C1     0.00   0.0  0
 C2U  CONST_05  C2   C1  C6  C5     0.00   0.0  0
 C2U  CONST_06  C2   C3  C4  C5     0.00   0.0  0
 C2U  CONST_07  C2   C1  C6  C7   180.00   0.0  0
 C2U  CONST_08  C4   C5  C6  C7   180.00   0.0  0
 C2U  CONST_09  CL2  C2  C1  C6   180.00   0.0  0
 C2U  CONST_10  CL4  C4  C5  C6   180.00   0.0  0
 C2U  CONST_11  O5   C5  C6  C1   180.00   0.0  0
 C2U  CONST_12  C3   C4  C5  O5   180.00   0.0  0
 C2U  CONST_13  CL2  C2  C3  C4   180.00   0.0  0
 C2U  CONST_14  C2   C3  C4  CL4  180.00   0.0  0
 C2U  CONST_15  H3   C3  C2  C1   180.00   0.0  0
 C2U  CONST_16  H1   C1  C6  C5   180.00   0.0  0
 C2U  Var_01    C1   C6  C7  O7B    0.35  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
 C2U  plan-1  C7   0.020
 C2U  plan-1  C6   0.020
 C2U  plan-1  C1   0.020
 C2U  plan-1  C5   0.020
 C2U  plan-1  O5   0.020
 C2U  plan-1  C4   0.020
 C2U  plan-1  CL4  0.020
 C2U  plan-1  C3   0.020
 C2U  plan-1  C2   0.020
 C2U  plan-1  CL2  0.020
 C2U  plan-1  H1   0.020
 C2U  plan-1  H3   0.020
 C2U  plan-2  O7B  0.020
 C2U  plan-2  C7   0.020
 C2U  plan-2  O7A  0.020
 C2U  plan-2  C6   0.020

