# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 17:39:43 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: (4-chlorophenyl)methanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCc1ccc(Cl)cc1
#
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
 4JL  4JL  '(4-chlorophenyl)methanol '  ligand  16  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 PERFECT
;

data_comp_4JL
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
 4JL  CL  CL  CL    0  -0.125  -3.0354   0.0294  -0.1689
 4JL  C4  C   CR6   0  -0.046  -1.3124   0.0177   0.0109
 4JL  C3  C   CR16  0  -0.182  -0.6420  -1.1931   0.0831
 4JL  C2  C   CR16  0  -0.271   0.7365  -1.1906   0.2309
 4JL  C5  C   CR16  0  -0.182  -0.6261   1.2195   0.0845
 4JL  C6  C   CR16  0  -0.266   0.7520   1.1993   0.2301
 4JL  C1  C   CR6   0   0.119   1.4500  -0.0002   0.3106
 4JL  C   C   CH2   0  -0.222   2.9461  -0.0112   0.4212
 4JL  O   O   OH1   0  -0.620   3.4784  -0.0368  -0.8831
 4JL  H1  H   HCR6  0   0.257  -1.1844  -2.1265   0.0259
 4JL  H2  H   HCR6  0   0.238   1.2582  -2.1378   0.2911
 4JL  H3  H   HCR6  0   0.257  -1.1565   2.1598   0.0283
 4JL  H4  H   HCR6  0   0.236   1.2865   2.1392   0.2890
 4JL  H5  H   HCH2  0   0.191   3.2748   0.8764   0.9779
 4JL  H6  H   HCH2  0   0.190   3.2597  -0.8863   1.0056
 4JL  H7  H   HOH1  0   0.427   4.4361  -0.0537  -0.8173

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
 4JL  CL  C4  single    1.732  0.020  1.732
 4JL  C3  C4  aromatic  1.386  0.020  1.386
 4JL  C3  C2  aromatic  1.386  0.020  1.386
 4JL  C4  C5  aromatic  1.386  0.020  1.386
 4JL  C2  C1  aromatic  1.390  0.020  1.390
 4JL  C5  C6  aromatic  1.386  0.020  1.386
 4JL  C1  C6  aromatic  1.390  0.020  1.390
 4JL  C1  C   single    1.500  0.020  1.500
 4JL  C   O   single    1.409  0.020  1.409
 4JL  C3  H1  single    0.930  0.020  1.080
 4JL  C2  H2  single    0.930  0.020  1.080
 4JL  C5  H3  single    0.930  0.020  1.080
 4JL  C6  H4  single    0.930  0.020  1.080
 4JL  C   H5  single    0.970  0.020  1.090
 4JL  C   H6  single    0.970  0.020  1.090
 4JL  O   H7  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
 4JL  C5  C4  C3  121.02  3.000
 4JL  C5  C4  CL  119.49  3.000
 4JL  C3  C4  CL  119.49  3.000
 4JL  H1  C3  C2  120.40  3.000
 4JL  H1  C3  C4  120.59  3.000
 4JL  C2  C3  C4  119.01  3.000
 4JL  H2  C2  C1  119.90  3.000
 4JL  H2  C2  C3  118.90  3.000
 4JL  C1  C2  C3  121.20  3.000
 4JL  H3  C5  C6  120.40  3.000
 4JL  H3  C5  C4  120.56  3.000
 4JL  C6  C5  C4  119.03  3.000
 4JL  H4  C6  C1  119.86  3.000
 4JL  H4  C6  C5  118.94  3.000
 4JL  C1  C6  C5  121.20  3.000
 4JL  C   C1  C6  120.75  3.000
 4JL  C   C1  C2  120.65  3.000
 4JL  C6  C1  C2  118.54  3.000
 4JL  H6  C   H5  106.79  3.000
 4JL  H6  C   O   111.74  3.000
 4JL  H5  C   O   111.77  3.000
 4JL  H6  C   C1  109.26  3.000
 4JL  H5  C   C1  109.26  3.000
 4JL  O   C   C1  107.98  3.000
 4JL  H7  O   C   108.28  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
 4JL  CONST_01  C1  C2  C3  C4    0.00   0.0  0
 4JL  CONST_02  C1  C6  C5  C4    0.00   0.0  0
 4JL  CONST_03  C6  C5  C4  C3    0.00   0.0  0
 4JL  CONST_04  C6  C1  C2  C3    0.00   0.0  0
 4JL  CONST_05  C5  C4  C3  C2    0.00   0.0  0
 4JL  CONST_06  C5  C6  C1  C2    0.00   0.0  0
 4JL  CONST_07  C2  C3  C4  CL  180.00   0.0  0
 4JL  CONST_08  C6  C5  C4  CL  180.00   0.0  0
 4JL  CONST_09  C   C1  C2  C3  180.00   0.0  0
 4JL  CONST_10  C   C1  C6  C5  180.00   0.0  0
 4JL  CONST_11  H2  C2  C3  C4  180.00   0.0  0
 4JL  CONST_12  H4  C6  C5  C4  180.00   0.0  0
 4JL  CONST_13  H3  C5  C4  C3  180.00   0.0  0
 4JL  CONST_14  H1  C3  C4  C5  180.00   0.0  0
 4JL  Var_01    O   C   C1  C2   87.75  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
 4JL  plan-1  CL  0.020
 4JL  plan-1  C4  0.020
 4JL  plan-1  C3  0.020
 4JL  plan-1  C2  0.020
 4JL  plan-1  C5  0.020
 4JL  plan-1  C6  0.020
 4JL  plan-1  C1  0.020
 4JL  plan-1  C   0.020
 4JL  plan-1  H1  0.020
 4JL  plan-1  H2  0.020
 4JL  plan-1  H3  0.020
 4JL  plan-1  H4  0.020

