# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 09:48:55 2020
#   Inital geometry file: a 41 line input string
#   Ligand name: 4-chlorobenzene-1,2-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(Cl)cc1O
#
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
 4CL  4CL  '4-chlorobenzene-1,2-diol '  ligand  14  9  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_4CL
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
 4CL  CL9  CL  CL    0  -0.139  -2.8534  -0.0895  -0.1929
 4CL  C4   C   CR6   0  -0.049  -1.1348   0.1039  -0.0401
 4CL  C5   C   CR16  0  -0.235  -0.5903   1.3726   0.0026
 4CL  C6   C   CR16  0  -0.375   0.7886   1.5040   0.1259
 4CL  C1   C   CR6   0   0.261   1.6055   0.3896   0.2040
 4CL  O7   O   OH1   0  -0.641   2.9501   0.4391   0.3247
 4CL  C2   C   CR6   0   0.302   1.0367  -0.8921   0.1584
 4CL  C3   C   CR16  0  -0.303  -0.3369  -1.0296   0.0361
 4CL  O8   O   OH1   0  -0.630   1.7929  -2.0034   0.2338
 4CL  H5   H   HCR6  0   0.279  -1.2160   2.2517  -0.0590
 4CL  H6   H   HCR6  0   0.284   1.2262   2.4949   0.1610
 4CL  HO7  H   HOH1  0   0.484   3.2582   1.3507   0.3779
 4CL  H3   H   HCR6  0   0.286  -0.7710  -2.0207   0.0021
 4CL  HO8  H   HOH1  0   0.476   2.7277  -1.7749   0.2999

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
 4CL  CL9  C4   single    1.736  0.020  1.736
 4CL  C4   C5   aromatic  1.381  0.020  1.381
 4CL  C4   C3   aromatic  1.388  0.020  1.388
 4CL  C5   C6   aromatic  1.391  0.020  1.391
 4CL  C5   H5   single    0.930  0.020  1.080
 4CL  C6   C1   aromatic  1.384  0.020  1.384
 4CL  C6   H6   single    0.930  0.020  1.080
 4CL  C1   O7   single    1.351  0.020  1.351
 4CL  C1   C2   aromatic  1.403  0.020  1.403
 4CL  O7   HO7  single    0.850  0.020  0.980
 4CL  C2   C3   aromatic  1.386  0.020  1.386
 4CL  C2   O8   single    1.346  0.020  1.346
 4CL  C3   H3   single    0.930  0.020  1.080
 4CL  O8   HO8  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
 4CL  C3   C4  C5   121.45  3.000
 4CL  C3   C4  CL9  118.87  3.000
 4CL  C5   C4  CL9  119.68  3.000
 4CL  H5   C5  C6   120.15  3.000
 4CL  H5   C5  C4   121.14  3.000
 4CL  C6   C5  C4   118.71  3.000
 4CL  H6   C6  C1   119.74  3.000
 4CL  H6   C6  C5   119.32  3.000
 4CL  C1   C6  C5   120.95  3.000
 4CL  C2   C1  O7   116.10  3.000
 4CL  C2   C1  C6   119.64  3.000
 4CL  O7   C1  C6   124.27  3.000
 4CL  HO7  O7  C1   110.97  3.000
 4CL  O8   C2  C3   118.67  3.000
 4CL  O8   C2  C1   121.64  3.000
 4CL  C3   C2  C1   119.69  3.000
 4CL  H3   C3  C2   119.41  3.000
 4CL  H3   C3  C4   121.02  3.000
 4CL  C2   C3  C4   119.57  3.000
 4CL  HO8  O8  C2   110.64  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
 4CL  CONST_01  C1  C6  C5  C4     0.00  0.0  0
 4CL  CONST_02  C1  C2  C3  C4     0.00  0.0  0
 4CL  CONST_03  C2  C3  C4  C5     0.00  0.0  0
 4CL  CONST_04  C2  C1  C6  C5     0.00  0.0  0
 4CL  CONST_05  C3  C4  C5  C6     0.00  0.0  0
 4CL  CONST_06  C3  C2  C1  C6     0.00  0.0  0
 4CL  CONST_07  C6  C5  C4  CL9  180.00  0.0  0
 4CL  CONST_08  C2  C3  C4  CL9  180.00  0.0  0
 4CL  CONST_09  O8  C2  C3  C4   180.00  0.0  0
 4CL  CONST_10  O7  C1  C6  C5   180.00  0.0  0
 4CL  CONST_11  O8  C2  C1  C6   180.00  0.0  0
 4CL  CONST_12  C3  C2  C1  O7   180.00  0.0  0
 4CL  CONST_13  H6  C6  C5  C4   180.00  0.0  0
 4CL  CONST_14  H3  C3  C4  C5   180.00  0.0  0
 4CL  CONST_15  H5  C5  C6  C1   180.00  0.0  0

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
 4CL  plan-1  CL9  0.020
 4CL  plan-1  C4   0.020
 4CL  plan-1  C5   0.020
 4CL  plan-1  C6   0.020
 4CL  plan-1  C1   0.020
 4CL  plan-1  O7   0.020
 4CL  plan-1  C2   0.020
 4CL  plan-1  C3   0.020
 4CL  plan-1  O8   0.020
 4CL  plan-1  H5   0.020
 4CL  plan-1  H6   0.020
 4CL  plan-1  H3   0.020

