# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Jun  1 08:39:09 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  21  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 PERFECT
;

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  -0.115   1.1068  -1.2842   0.9397
 WJ2  C02  C   CH1   0  -0.394   1.2104   0.3907   0.2784
 WJ2  C03  C   C     0   0.590   2.6654   0.6002  -0.0996
 WJ2  O04  O   OH1   0  -0.579   3.4253   0.7534   0.9696
 WJ2  O05  O   O     0  -0.419   3.0689   0.6166  -1.2320
 WJ2  C06  C   CH2   0  -0.512   0.2621   0.5614  -0.8932
 WJ2  C07  C   CR6   0   0.135  -1.1759   0.3867  -0.4916
 WJ2  C08  C   CR16  0  -0.305  -1.8695  -0.7783  -0.8043
 WJ2  C09  C   CR16  0  -0.242  -3.1936  -0.9420  -0.4178
 WJ2  C10  C   CR16  0  -0.269  -3.8400   0.0585   0.2953
 WJ2  C11  C   CR16  0  -0.240  -3.1556   1.2247   0.6148
 WJ2  C12  C   CR16  0  -0.301  -1.8344   1.3860   0.2219
 WJ2  H1   H   HCH1  0   0.338   0.9422   1.0564   1.0996
 WJ2  H2   H   HOH1  0   0.489   4.3541   0.8549   0.7111
 WJ2  H3   H   HCH2  0   0.280   0.4153   1.5707  -1.2853
 WJ2  H4   H   HCH2  0   0.276   0.5284  -0.1342  -1.6896
 WJ2  H5   H   HCR6  0   0.250  -1.3714  -1.5647  -1.3585
 WJ2  H6   H   HCR6  0   0.255  -3.7190  -1.8530  -0.6744
 WJ2  H7   H   HCR6  0   0.255  -4.8711  -0.0686   0.5986
 WJ2  H8   H   HCR6  0   0.256  -3.6522   2.0116   1.1678
 WJ2  H9   H   HCR6  0   0.251  -1.3119   2.3030   0.4712

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  double    1.202  0.020  1.202
 WJ2  C03  O04  single    1.321  0.020  1.321
 WJ2  C03  C02  single    1.518  0.020  1.518
 WJ2  C02  CL1  single    1.804  0.020  1.804
 WJ2  C02  C06  single    1.517  0.020  1.517
 WJ2  C06  C07  single    1.503  0.020  1.503
 WJ2  C07  C12  aromatic  1.393  0.020  1.393
 WJ2  C07  C08  aromatic  1.391  0.020  1.391
 WJ2  C12  C11  aromatic  1.388  0.020  1.388
 WJ2  C08  C09  aromatic  1.389  0.020  1.389
 WJ2  C11  C10  aromatic  1.389  0.020  1.389
 WJ2  C09  C10  aromatic  1.388  0.020  1.388
 WJ2  C02  H1   single    0.970  0.020  1.090
 WJ2  O04  H2   single    0.850  0.020  0.980
 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  111.05  3.000
 WJ2  H1   C02  C03  109.81  3.000
 WJ2  C06  C02  C03  113.04  3.000
 WJ2  H1   C02  CL1  106.06  3.000
 WJ2  C06  C02  CL1  110.60  3.000
 WJ2  C03  C02  CL1  105.94  3.000
 WJ2  O05  C03  O04  124.60  3.000
 WJ2  O04  C03  C02  111.47  3.000
 WJ2  O05  C03  C02  123.93  3.000
 WJ2  H2   O04  C03  110.33  3.000
 WJ2  H4   C06  H3   107.01  3.000
 WJ2  H4   C06  C07  110.77  3.000
 WJ2  H3   C06  C07  109.70  3.000
 WJ2  H4   C06  C02  109.86  3.000
 WJ2  H3   C06  C02  107.05  3.000
 WJ2  C07  C06  C02  112.25  3.000
 WJ2  C12  C07  C08  118.69  3.000
 WJ2  C08  C07  C06  120.94  3.000
 WJ2  C12  C07  C06  120.37  3.000
 WJ2  H5   C08  C09  119.67  3.000
 WJ2  H5   C08  C07  119.58  3.000
 WJ2  C09  C08  C07  120.75  3.000
 WJ2  H6   C09  C10  120.15  3.000
 WJ2  H6   C09  C08  119.73  3.000
 WJ2  C10  C09  C08  120.12  3.000
 WJ2  H7   C10  C11  120.22  3.000
 WJ2  H7   C10  C09  120.19  3.000
 WJ2  C11  C10  C09  119.59  3.000
 WJ2  H8   C11  C12  119.80  3.000
 WJ2  H8   C11  C10  120.11  3.000
 WJ2  C12  C11  C10  120.09  3.000
 WJ2  H9   C12  C11  119.47  3.000
 WJ2  H9   C12  C07  119.76  3.000
 WJ2  C11  C12  C07  120.77  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  CONST_14  H2   O04  C03  C02  180.00   0.0  0
 WJ2  Var_01    C12  C07  C06  C02   74.70  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
 WJ2  plan-2  H2   0.020

