# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 11:39:48 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  16  12  .  2021-08-08  2021-08-08  
;
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   OH1   0  -0.576   2.3909   2.3893  -0.0096
 C2U  C7    C   C     0   0.612   2.3093   1.0797   0.0540
 C2U  O7A   O   O     0  -0.476   3.2880   0.3558   0.1192
 C2U  C6    C   CR6   0  -0.236   0.9313   0.5588   0.0394
 C2U  C1    C   CR16  0  -0.218  -0.1672   1.4190  -0.0301
 C2U  C5    C   CR6   0   0.445   0.7424  -0.8334   0.0968
 C2U  O5    O   OH1   0  -0.596   1.7300  -1.7111   0.1641
 C2U  C4    C   CR6   0  -0.148  -0.5717  -1.3193   0.0802
 C2U  CL4   CL  CL    0  -0.081  -0.8156  -3.0230   0.1492
 C2U  C3    C   CR16  0  -0.159  -1.6552  -0.4715   0.0111
 C2U  C2    C   CR6   0  -0.054  -1.4421   0.9016  -0.0440
 C2U  CL2   CL  CL    0  -0.113  -2.8057   1.9626  -0.1306
 C2U  HO7B  H   HOH1  0   0.499   3.3176   2.6749   0.0032
 C2U  H1    H   HCR6  0   0.300  -0.0202   2.4885  -0.0744
 C2U  HO5   H   HOH1  0   0.489   2.5792  -1.2176   0.1675
 C2U  H3    H   HCR6  0   0.311  -2.6585  -0.8752   0.0000

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    single    1.314  0.020  1.314
 C2U  C7   O7A   double    1.219  0.020  1.219
 C2U  C7   C6    single    1.473  0.020  1.473
 C2U  C6   C1    aromatic  1.397  0.020  1.397
 C2U  C6   C5    aromatic  1.406  0.020  1.406
 C2U  C1   C2    aromatic  1.376  0.020  1.376
 C2U  C5   O5    single    1.323  0.020  1.323
 C2U  C5   C4    aromatic  1.401  0.020  1.401
 C2U  C4   CL4   single    1.723  0.020  1.723
 C2U  C4   C3    aromatic  1.378  0.020  1.378
 C2U  C3   C2    aromatic  1.391  0.020  1.391
 C2U  C2   CL2   single    1.730  0.020  1.730
 C2U  O7B  HO7B  single    0.850  0.020  0.980
 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  HO7B  O7B  C7   110.62  3.000
 C2U  C6    C7   O7A  122.79  3.000
 C2U  C6    C7   O7B  114.21  3.000
 C2U  O7A   C7   O7B  123.01  3.000
 C2U  C5    C6   C1   120.40  3.000
 C2U  C5    C6   C7   118.38  3.000
 C2U  C1    C6   C7   121.22  3.000
 C2U  H1    C1   C2   119.86  3.000
 C2U  H1    C1   C6   120.31  3.000
 C2U  C2    C1   C6   119.84  3.000
 C2U  C4    C5   O5   118.08  3.000
 C2U  C4    C5   C6   117.96  3.000
 C2U  O5    C5   C6   123.96  3.000
 C2U  HO5   O5   C5   108.19  3.000
 C2U  C3    C4   CL4  119.96  3.000
 C2U  C3    C4   C5   121.66  3.000
 C2U  CL4   C4   C5   118.38  3.000
 C2U  H3    C3   C2   120.68  3.000
 C2U  H3    C3   C4   120.03  3.000
 C2U  C2    C3   C4   119.28  3.000
 C2U  CL2   C2   C3   119.13  3.000
 C2U  CL2   C2   C1   120.02  3.000
 C2U  C3    C2   C1   120.85  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  CONST_17  HO7B  O7B  C7  C6   180.00   0.0  0
 C2U  Var_01    C1    C6   C7  O7B   -0.31  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
 C2U  plan-2  HO7B  0.020

