# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 08:42:30 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: (2R)-2-chloro-3-phenylpropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@H](Cl)Cc1ccccc1
#
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
 WJ2  WJ2  '(2R)-2-chloro-3-phenylpropanoic acid'  ligand  20  12  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_WJ2
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
 WJ2  CL1  CL  CL     0  -0.188   1.0744  -1.5676   0.6388
 WJ2  C02  C   CH1    0  -0.369   1.2494   0.1914   0.2707
 WJ2  C03  C   C      0   0.432   2.7047   0.5605  -0.1095
 WJ2  O04  O   OC    -1  -0.609   2.8971   1.7915  -0.1140
 WJ2  O05  O   O      0  -0.575   3.5017  -0.3425  -0.3887
 WJ2  C06  C   CH2    0  -0.510   0.2737   0.5707  -0.8409
 WJ2  C07  C   CR6    0   0.144  -1.1678   0.3911  -0.4587
 WJ2  C08  C   CR16   0  -0.307  -1.8998  -0.7121  -0.8881
 WJ2  C09  C   CR16   0  -0.243  -3.2256  -0.8788  -0.5076
 WJ2  C10  C   CR16   0  -0.273  -3.8379   0.0564   0.3160
 WJ2  C11  C   CR16   0  -0.241  -3.1172   1.1619   0.7509
 WJ2  C12  C   CR16   0  -0.306  -1.7944   1.3254   0.3644
 WJ2  H1   H   HCH1   0   0.281   0.9736   0.7091   1.1906
 WJ2  H3   H   HCH2   0   0.263   0.4621   1.6199  -1.0792
 WJ2  H4   H   HCH2   0   0.256   0.5094  -0.0073  -1.7376
 WJ2  H5   H   HCR6   0   0.244  -1.4276  -1.4493  -1.5262
 WJ2  H6   H   HCR6   0   0.252  -3.7799  -1.7417  -0.8545
 WJ2  H7   H   HCR6   0   0.252  -4.8701  -0.0733   0.6149
 WJ2  H8   H   HCR6   0   0.252  -3.5872   1.8988   1.3898
 WJ2  H9   H   HCR6   0   0.246  -1.2417   2.1946   0.7036

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
 WJ2  O05  C03  deloc     1.236  0.020  1.236
 WJ2  C03  O04  deloc     1.246  0.020  1.246
 WJ2  C03  C02  single    1.549  0.020  1.549
 WJ2  C02  CL1  single    1.806  0.020  1.806
 WJ2  C02  C06  single    1.527  0.020  1.527
 WJ2  C06  C07  single    1.502  0.020  1.502
 WJ2  C07  C12  aromatic  1.394  0.020  1.394
 WJ2  C07  C08  aromatic  1.392  0.020  1.392
 WJ2  C12  C11  aromatic  1.388  0.020  1.388
 WJ2  C08  C09  aromatic  1.389  0.020  1.389
 WJ2  C11  C10  aromatic  1.390  0.020  1.390
 WJ2  C09  C10  aromatic  1.388  0.020  1.388
 WJ2  C02  H1   single    0.970  0.020  1.090
 WJ2  C06  H3   single    0.970  0.020  1.090
 WJ2  C06  H4   single    0.970  0.020  1.090
 WJ2  C08  H5   single    0.930  0.020  1.080
 WJ2  C09  H6   single    0.930  0.020  1.080
 WJ2  C10  H7   single    0.930  0.020  1.080
 WJ2  C11  H8   single    0.930  0.020  1.080
 WJ2  C12  H9   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
 WJ2  H1   C02  C06  109.54  3.000
 WJ2  H1   C02  C03  109.36  3.000
 WJ2  C06  C02  C03  111.26  3.000
 WJ2  H1   C02  CL1  105.42  3.000
 WJ2  C06  C02  CL1  109.18  3.000
 WJ2  C03  C02  CL1  111.92  3.000
 WJ2  O05  C03  O04  128.41  3.000
 WJ2  O04  C03  C02  112.42  3.000
 WJ2  O05  C03  C02  119.16  3.000
 WJ2  H4   C06  H3   106.97  3.000
 WJ2  H4   C06  C07  110.65  3.000
 WJ2  H3   C06  C07  109.63  3.000
 WJ2  H4   C06  C02  109.16  3.000
 WJ2  H3   C06  C02  106.69  3.000
 WJ2  C07  C06  C02  113.47  3.000
 WJ2  C12  C07  C08  118.49  3.000
 WJ2  C08  C07  C06  121.40  3.000
 WJ2  C12  C07  C06  120.10  3.000
 WJ2  H5   C08  C09  119.71  3.000
 WJ2  H5   C08  C07  119.46  3.000
 WJ2  C09  C08  C07  120.83  3.000
 WJ2  H6   C09  C10  120.07  3.000
 WJ2  H6   C09  C08  119.77  3.000
 WJ2  C10  C09  C08  120.16  3.000
 WJ2  H7   C10  C11  120.23  3.000
 WJ2  H7   C10  C09  120.24  3.000
 WJ2  C11  C10  C09  119.53  3.000
 WJ2  H8   C11  C12  119.87  3.000
 WJ2  H8   C11  C10  120.07  3.000
 WJ2  C12  C11  C10  120.06  3.000
 WJ2  H9   C12  C11  119.55  3.000
 WJ2  H9   C12  C07  119.52  3.000
 WJ2  C11  C12  C07  120.93  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
 WJ2  CONST_01  C10  C11  C12  C07    0.00   0.0  0
 WJ2  CONST_02  C10  C09  C08  C07    0.00   0.0  0
 WJ2  CONST_03  C11  C12  C07  C08    0.00   0.0  0
 WJ2  CONST_04  C11  C10  C09  C08    0.00   0.0  0
 WJ2  CONST_05  C12  C07  C08  C09    0.00   0.0  0
 WJ2  CONST_06  C12  C11  C10  C09    0.00   0.0  0
 WJ2  CONST_07  C11  C12  C07  C06  180.00   0.0  0
 WJ2  CONST_08  C09  C08  C07  C06  180.00   0.0  0
 WJ2  CONST_09  H8   C11  C12  C07  180.00   0.0  0
 WJ2  CONST_10  H6   C09  C08  C07  180.00   0.0  0
 WJ2  CONST_11  H9   C12  C07  C08  180.00   0.0  0
 WJ2  CONST_12  H7   C10  C09  C08  180.00   0.0  0
 WJ2  CONST_13  H5   C08  C09  C10  180.00   0.0  0
 WJ2  Var_01    C12  C07  C06  C02   77.19  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 WJ2  chir_01  C02  C03  CL1  C06  positiv

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
 WJ2  plan-1  C06  0.020
 WJ2  plan-1  C07  0.020
 WJ2  plan-1  C08  0.020
 WJ2  plan-1  C09  0.020
 WJ2  plan-1  C10  0.020
 WJ2  plan-1  C11  0.020
 WJ2  plan-1  C12  0.020
 WJ2  plan-1  H5   0.020
 WJ2  plan-1  H6   0.020
 WJ2  plan-1  H7   0.020
 WJ2  plan-1  H8   0.020
 WJ2  plan-1  H9   0.020
 WJ2  plan-2  C02  0.020
 WJ2  plan-2  C03  0.020
 WJ2  plan-2  O04  0.020
 WJ2  plan-2  O05  0.020

