# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 13:26:29 2020
#   Inital geometry file: a 54 line input string
#   Ligand name: (2R)-(3-chlorophenyl)(hydroxy)ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@@H](C(O)=O)c1cccc(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
 47E  47E  '(2R)-(3-chlorophenyl)(hydroxy)ethanoic acid'  ligand  18  12  .  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_47E
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
 47E  C4  C   CR16   0  -0.251  -1.1094   2.3082   0.0662
 47E  C5  C   CR16   0  -0.236  -2.1695   1.4386  -0.1557
 47E  C6  C   CR6    0  -0.020  -1.9403   0.0798  -0.0201
 47E  C7  C   CR16   0  -0.271  -0.6954  -0.4229   0.3258
 47E  CL  CL  CL     0  -0.141  -3.2523  -1.0301  -0.2842
 47E  C3  C   CR16   0  -0.288   0.1430   1.8235   0.4085
 47E  C2  C   CR6    0   0.094   0.3627   0.4542   0.5390
 47E  C1  C   CH1    0  -0.145   1.7366  -0.0678   0.8754
 47E  O2  O   OH1    0  -0.685   1.6936  -1.3243   1.4849
 47E  C   C   C      0   0.402   2.5904  -0.1582  -0.4262
 47E  O   O   O      0  -0.600   3.0013  -1.3109  -0.6828
 47E  O1  O   OC    -1  -0.574   2.7779   0.8840  -1.0635
 47E  H1  H   HCR6   0   0.262  -1.2707   3.3744  -0.0258
 47E  H2  H   HCR6   0   0.274  -3.1483   1.8132  -0.4222
 47E  H3  H   HCR6   0   0.267  -0.5523  -1.4894   0.4342
 47E  H4  H   HCR6   0   0.248   0.9553   2.5165   0.5856
 47E  H5  H   HCH1   0   0.232   2.2264   0.6612   1.5369
 47E  H6  H   HOH1   0   0.432   2.1971  -1.8750   0.8533

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
 47E  C3  C4  aromatic  1.386  0.020  1.386
 47E  C3  C2  aromatic  1.393  0.020  1.393
 47E  C4  C5  aromatic  1.389  0.020  1.389
 47E  C1  O2  single    1.397  0.020  1.397
 47E  C1  C2  single    1.508  0.020  1.508
 47E  C1  C   single    1.559  0.020  1.559
 47E  C2  C7  aromatic  1.391  0.020  1.391
 47E  C5  C6  aromatic  1.385  0.020  1.385
 47E  C   O   deloc     1.250  0.020  1.250
 47E  C   O1  deloc     1.236  0.020  1.236
 47E  C7  C6  aromatic  1.386  0.020  1.386
 47E  C6  CL  single    1.739  0.020  1.739
 47E  C4  H1  single    0.930  0.020  1.080
 47E  C5  H2  single    0.930  0.020  1.080
 47E  C7  H3  single    0.930  0.020  1.080
 47E  C3  H4  single    0.930  0.020  1.080
 47E  C1  H5  single    0.970  0.020  1.090
 47E  O2  H6  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
 47E  H1  C4  C3  120.01  3.000
 47E  H1  C4  C5  119.31  3.000
 47E  C3  C4  C5  120.68  3.000
 47E  H2  C5  C6  120.92  3.000
 47E  H2  C5  C4  120.89  3.000
 47E  C6  C5  C4  118.19  3.000
 47E  CL  C6  C7  118.95  3.000
 47E  CL  C6  C5  119.12  3.000
 47E  C7  C6  C5  121.93  3.000
 47E  H3  C7  C2  120.38  3.000
 47E  H3  C7  C6  120.09  3.000
 47E  C2  C7  C6  119.52  3.000
 47E  H4  C3  C2  119.72  3.000
 47E  H4  C3  C4  119.65  3.000
 47E  C2  C3  C4  120.63  3.000
 47E  C1  C2  C3  120.33  3.000
 47E  C1  C2  C7  120.61  3.000
 47E  C3  C2  C7  119.05  3.000
 47E  H5  C1  C   107.26  3.000
 47E  H5  C1  O2  110.34  3.000
 47E  C   C1  O2  109.21  3.000
 47E  H5  C1  C2  108.09  3.000
 47E  C   C1  C2  109.44  3.000
 47E  O2  C1  C2  112.37  3.000
 47E  H6  O2  C1  102.06  3.000
 47E  O1  C   O   128.44  3.000
 47E  O1  C   C1  117.69  3.000
 47E  O   C   C1  113.87  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
 47E  CONST_01  C7  C2  C3  C4    0.00  0.0  0
 47E  CONST_02  C7  C6  C5  C4    0.00  0.0  0
 47E  CONST_03  C2  C3  C4  C5    0.00  0.0  0
 47E  CONST_04  C2  C7  C6  C5    0.00  0.0  0
 47E  CONST_05  C3  C4  C5  C6    0.00  0.0  0
 47E  CONST_06  C3  C2  C7  C6    0.00  0.0  0
 47E  CONST_07  C1  C2  C3  C4  180.00  0.0  0
 47E  CONST_08  CL  C6  C5  C4  180.00  0.0  0
 47E  CONST_09  C1  C2  C7  C6  180.00  0.0  0
 47E  CONST_10  C2  C7  C6  CL  180.00  0.0  0
 47E  CONST_11  H4  C3  C4  C5  180.00  0.0  0
 47E  CONST_12  H3  C7  C6  C5  180.00  0.0  0
 47E  CONST_13  H1  C4  C5  C6  180.00  0.0  0
 47E  CONST_14  H2  C5  C6  C7  180.00  0.0  0

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
 47E  chir_01  C1  O2  C2  C  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
 47E  plan-1  C4  0.020
 47E  plan-1  C5  0.020
 47E  plan-1  C6  0.020
 47E  plan-1  C7  0.020
 47E  plan-1  CL  0.020
 47E  plan-1  C3  0.020
 47E  plan-1  C2  0.020
 47E  plan-1  C1  0.020
 47E  plan-1  H1  0.020
 47E  plan-1  H2  0.020
 47E  plan-1  H3  0.020
 47E  plan-1  H4  0.020
 47E  plan-2  C1  0.020
 47E  plan-2  C   0.020
 47E  plan-2  O   0.020
 47E  plan-2  O1  0.020

