# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 20:11:02 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: 5-chloro-2-methylphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(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
 JZ2  JZ2  '5-chloro-2-methylphenol  '  ligand  16  9  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_JZ2
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
 JZ2  CL    CL  CL    0  -0.135  -2.7525   0.2408   0.0985
 JZ2  C14   C   CR6   0  -0.040  -1.0480  -0.0828   0.0685
 JZ2  C5    C   CR16  0  -0.341  -0.1641   0.9781   0.1911
 JZ2  C6    C   CR6   0   0.334   1.2036   0.7255   0.1687
 JZ2  C11   C   CR6   0   0.007   1.6945  -0.5790   0.0238
 JZ2  C7    C   CH3   0  -0.709   3.1709  -0.8387  -0.0006
 JZ2  C12   C   CR16  0  -0.293   0.7697  -1.6066  -0.0967
 JZ2  C13   C   CR16  0  -0.235  -0.6024  -1.3826  -0.0771
 JZ2  OAB   O   OH1   0  -0.621   2.1103   1.7135   0.2817
 JZ2  H5    H   HCR6  0   0.288  -0.5336   1.9905   0.3052
 JZ2  H7    H   HCH3  0   0.246   3.6472  -0.5484   0.9377
 JZ2  H7A   H   HCH3  0   0.245   3.3736  -1.8958  -0.1639
 JZ2  H7B   H   HCH3  0   0.245   3.6655  -0.2782  -0.7954
 JZ2  H12   H   HCR6  0   0.259   1.1279  -2.6223  -0.2130
 JZ2  H13   H   HCR6  0   0.273  -1.2980  -2.2041  -0.1740
 JZ2  HOAB  H   HOH1  0   0.478   1.6740   2.5700   0.3520

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
 JZ2  CL   C14   single    1.735  0.020  1.735
 JZ2  C14  C5    aromatic  1.386  0.020  1.386
 JZ2  C14  C13   aromatic  1.382  0.020  1.382
 JZ2  C5   C6    aromatic  1.391  0.020  1.391
 JZ2  C6   C11   aromatic  1.401  0.020  1.401
 JZ2  C6   OAB   single    1.346  0.020  1.346
 JZ2  C11  C7    single    1.499  0.020  1.499
 JZ2  C11  C12   aromatic  1.388  0.020  1.388
 JZ2  C12  C13   aromatic  1.390  0.020  1.390
 JZ2  C5   H5    single    0.930  0.020  1.080
 JZ2  C7   H7    single    0.970  0.020  1.090
 JZ2  C7   H7A   single    0.970  0.020  1.090
 JZ2  C7   H7B   single    0.970  0.020  1.090
 JZ2  C12  H12   single    0.930  0.020  1.080
 JZ2  C13  H13   single    0.930  0.020  1.080
 JZ2  OAB  HOAB  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
 JZ2  C13   C14  C5   121.58  3.000
 JZ2  C13   C14  CL   119.60  3.000
 JZ2  C5    C14  CL   118.82  3.000
 JZ2  H5    C5   C6   120.44  3.000
 JZ2  H5    C5   C14  120.45  3.000
 JZ2  C6    C5   C14  119.11  3.000
 JZ2  OAB   C6   C11  117.13  3.000
 JZ2  OAB   C6   C5   121.86  3.000
 JZ2  C11   C6   C5   121.01  3.000
 JZ2  C12   C11  C7   121.78  3.000
 JZ2  C12   C11  C6   117.70  3.000
 JZ2  C7    C11  C6   120.52  3.000
 JZ2  H7B   C7   H7A  107.76  3.000
 JZ2  H7B   C7   H7   106.96  3.000
 JZ2  H7A   C7   H7   107.81  3.000
 JZ2  H7B   C7   C11  111.67  3.000
 JZ2  H7A   C7   C11  110.73  3.000
 JZ2  H7    C7   C11  111.70  3.000
 JZ2  H12   C12  C13  118.61  3.000
 JZ2  H12   C12  C11  118.90  3.000
 JZ2  C13   C12  C11  122.49  3.000
 JZ2  H13   C13  C12  120.76  3.000
 JZ2  H13   C13  C14  121.12  3.000
 JZ2  C12   C13  C14  118.12  3.000
 JZ2  HOAB  OAB  C6   110.70  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
 JZ2  CONST_01  C11  C6   C5   C14    0.00   0.0  0
 JZ2  CONST_02  C11  C12  C13  C14    0.00   0.0  0
 JZ2  CONST_03  C12  C13  C14  C5     0.00   0.0  0
 JZ2  CONST_04  C12  C11  C6   C5     0.00   0.0  0
 JZ2  CONST_05  C13  C14  C5   C6     0.00   0.0  0
 JZ2  CONST_06  C13  C12  C11  C6     0.00   0.0  0
 JZ2  CONST_07  C6   C5   C14  CL   180.00   0.0  0
 JZ2  CONST_08  C12  C13  C14  CL   180.00   0.0  0
 JZ2  CONST_09  OAB  C6   C5   C14  180.00   0.0  0
 JZ2  CONST_10  C7   C11  C6   C5   180.00   0.0  0
 JZ2  CONST_11  C13  C12  C11  C7   180.00   0.0  0
 JZ2  CONST_12  OAB  C6   C11  C12  180.00   0.0  0
 JZ2  CONST_13  H12  C12  C13  C14  180.00   0.0  0
 JZ2  CONST_14  H13  C13  C14  C5   180.00   0.0  0
 JZ2  CONST_15  H5   C5   C6   C11  180.00   0.0  0
 JZ2  Var_01    H7   C7   C11  C6    62.36  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
 JZ2  plan-1  CL   0.020
 JZ2  plan-1  C14  0.020
 JZ2  plan-1  C5   0.020
 JZ2  plan-1  C6   0.020
 JZ2  plan-1  C11  0.020
 JZ2  plan-1  C7   0.020
 JZ2  plan-1  C12  0.020
 JZ2  plan-1  C13  0.020
 JZ2  plan-1  OAB  0.020
 JZ2  plan-1  H5   0.020
 JZ2  plan-1  H12  0.020
 JZ2  plan-1  H13  0.020

