# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 10:30:04 2020
#   Inital geometry file: a 39 line input string
#   Ligand name: 3-chlorophenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cccc(Cl)c1
#
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
 3CH  3CH  '3-chlorophenol           '  ligand  13  8  .  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_3CH
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
 3CH  C4   C   CR16  0  -0.247   1.4620  -0.0596  -0.4779
 3CH  C5   C   CR16  0  -0.247   1.7934   0.0410   0.8659
 3CH  C3   C   CR6   0  -0.021   0.1174  -0.0691  -0.8166
 3CH  C6   C   CR16  0  -0.376   0.8156   0.1291   1.8446
 3CH  C2   C   CR16  0  -0.301  -0.8841   0.0169   0.1342
 3CH  C1   C   CR6   0   0.360  -0.5286   0.1162   1.4784
 3CH  OH   O   OH1   0  -0.628  -1.5281   0.1959   2.3740
 3CH  CL   CL  CL    0  -0.130  -0.3315  -0.1939  -2.4877
 3CH  HC4  H   HCR6  0   0.277   2.2275  -0.1277  -1.2375
 3CH  HC5  H   HCR6  0   0.271   2.8362   0.0516   1.1547
 3CH  HC6  H   HCR6  0   0.278   1.0970   0.2078   2.8884
 3CH  HC2  H   HCR6  0   0.286  -1.9279   0.0060  -0.1518
 3CH  HO   H   HOH1  0   0.478  -1.1755   0.2504   3.2693

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
 3CH  C4  C5   aromatic  1.388  0.020  1.388
 3CH  C4  C3   aromatic  1.387  0.020  1.387
 3CH  C4  HC4  single    0.930  0.020  1.080
 3CH  C5  C6   aromatic  1.386  0.020  1.386
 3CH  C5  HC5  single    0.930  0.020  1.080
 3CH  C3  C2   aromatic  1.384  0.020  1.384
 3CH  C3  CL   single    1.735  0.020  1.735
 3CH  C6  C1   aromatic  1.393  0.020  1.393
 3CH  C6  HC6  single    0.930  0.020  1.080
 3CH  C2  C1   aromatic  1.394  0.020  1.394
 3CH  C2  HC2  single    0.930  0.020  1.080
 3CH  C1  OH   single    1.344  0.020  1.344
 3CH  OH  HO   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
 3CH  HC4  C4  C3  120.98  3.000
 3CH  HC4  C4  C5  121.07  3.000
 3CH  C3   C4  C5  117.95  3.000
 3CH  HC5  C5  C6  119.39  3.000
 3CH  HC5  C5  C4  119.30  3.000
 3CH  C6   C5  C4  121.32  3.000
 3CH  CL   C3  C2  118.63  3.000
 3CH  CL   C3  C4  119.13  3.000
 3CH  C2   C3  C4  122.25  3.000
 3CH  HC6  C6  C1  120.28  3.000
 3CH  HC6  C6  C5  120.09  3.000
 3CH  C1   C6  C5  119.63  3.000
 3CH  HC2  C2  C1  120.09  3.000
 3CH  HC2  C2  C3  121.05  3.000
 3CH  C1   C2  C3  118.85  3.000
 3CH  OH   C1  C2  117.20  3.000
 3CH  OH   C1  C6  122.80  3.000
 3CH  C2   C1  C6  120.01  3.000
 3CH  HO   OH  C1  110.49  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
 3CH  CONST_01  C1   C6  C5  C4    0.00  0.0  0
 3CH  CONST_02  C1   C2  C3  C4    0.00  0.0  0
 3CH  CONST_03  C2   C3  C4  C5    0.00  0.0  0
 3CH  CONST_04  C2   C1  C6  C5    0.00  0.0  0
 3CH  CONST_05  C6   C5  C4  C3    0.00  0.0  0
 3CH  CONST_06  C6   C1  C2  C3    0.00  0.0  0
 3CH  CONST_07  CL   C3  C4  C5  180.00  0.0  0
 3CH  CONST_08  OH   C1  C6  C5  180.00  0.0  0
 3CH  CONST_09  OH   C1  C2  C3  180.00  0.0  0
 3CH  CONST_10  CL   C3  C2  C1  180.00  0.0  0
 3CH  CONST_11  HC6  C6  C5  C4  180.00  0.0  0
 3CH  CONST_12  HC2  C2  C3  C4  180.00  0.0  0
 3CH  CONST_13  HC5  C5  C4  C3  180.00  0.0  0
 3CH  CONST_14  HC4  C4  C5  C6  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
 3CH  plan-1  C4   0.020
 3CH  plan-1  C5   0.020
 3CH  plan-1  C3   0.020
 3CH  plan-1  C6   0.020
 3CH  plan-1  C2   0.020
 3CH  plan-1  C1   0.020
 3CH  plan-1  OH   0.020
 3CH  plan-1  CL   0.020
 3CH  plan-1  HC4  0.020
 3CH  plan-1  HC5  0.020
 3CH  plan-1  HC6  0.020
 3CH  plan-1  HC2  0.020

