# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 09:00:54 2022
#   Inital geometry file: a 60 line input string
#   Ligand name: (2R)-2-(2-fluorophenoxy)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](Oc1ccccc1F)C(O)=O
#
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
 W0P  W0P  '(2R)-2-(2-fluorophenoxy)propanoic acid'  ligand  21  13  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_W0P
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
 W0P  C4  C  CR16   0  -0.256  -2.7802  10.4580  -5.0798
 W0P  C5  C  CR16   0  -0.270  -2.8060   9.4113  -5.9855
 W0P  C6  C  CR16   0  -0.406  -1.6537   9.1032  -6.7025
 W0P  C7  C  CR6    0   0.431  -0.5141   9.8446  -6.4951
 W0P  C8  C  C      0   0.387   0.8620  12.0547  -3.0773
 W0P  O1  O  OC    -1  -0.604   0.7507  12.9432  -2.2113
 W0P  O2  O  O      0  -0.582   1.0124  10.8340  -2.9131
 W0P  C1  C  CH1    0  -0.110   0.8516  12.5894  -4.5324
 W0P  C   C  CH3    0  -0.675   2.1628  13.2889  -4.8487
 W0P  O   O  O2     0  -0.472   0.7055  11.5569  -5.5027
 W0P  C2  C  CR6    0   0.267  -0.4580  10.9039  -5.5843
 W0P  F   F  F      0  -0.318   0.6010   9.5513  -7.1881
 W0P  C3  C  CR16   0  -0.372  -1.6212  11.2004  -4.8777
 W0P  H1  H  HCR6   0   0.256  -3.6680  10.7095  -4.5146
 W0P  H2  H  HCR6   0   0.256  -3.7076   8.8344  -6.1392
 W0P  H3  H  HCR6   0   0.273  -1.6401   8.2910  -7.4182
 W0P  H5  H  HCH1   0   0.221   0.0353  13.3135  -4.6459
 W0P  H6  H  HCH3   0   0.233   2.3055  14.1225  -4.1643
 W0P  H7  H  HCH3   0   0.227   3.0106  12.6104  -4.7384
 W0P  H8  H  HCH3   0   0.233   2.1681  13.6830  -5.8656
 W0P  H9  H  HCR6   0   0.281  -1.6401  12.0098  -4.1609

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
 W0P  F   C7  single    1.345  0.020  1.345
 W0P  C6  C7  aromatic  1.375  0.020  1.375
 W0P  C6  C5  aromatic  1.392  0.020  1.392
 W0P  C7  C2  aromatic  1.398  0.020  1.398
 W0P  C5  C4  aromatic  1.384  0.020  1.384
 W0P  C2  O   single    1.337  0.020  1.337
 W0P  C2  C3  aromatic  1.393  0.020  1.393
 W0P  O   C1  single    1.424  0.020  1.424
 W0P  C4  C3  aromatic  1.391  0.020  1.391
 W0P  C   C1  single    1.519  0.020  1.519
 W0P  C1  C8  single    1.550  0.020  1.550
 W0P  C8  O2  deloc     1.241  0.020  1.241
 W0P  C8  O1  deloc     1.246  0.020  1.246
 W0P  C4  H1  single    0.930  0.020  1.080
 W0P  C5  H2  single    0.930  0.020  1.080
 W0P  C6  H3  single    0.930  0.020  1.080
 W0P  C1  H5  single    0.970  0.020  1.090
 W0P  C   H6  single    0.970  0.020  1.090
 W0P  C   H7  single    0.970  0.020  1.090
 W0P  C   H8  single    0.970  0.020  1.090
 W0P  C3  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
 W0P  H1  C4  C3  118.92  3.000
 W0P  H1  C4  C5  120.15  3.000
 W0P  C3  C4  C5  120.93  3.000
 W0P  H2  C5  C6  119.94  3.000
 W0P  H2  C5  C4  120.79  3.000
 W0P  C6  C5  C4  119.27  3.000
 W0P  H3  C6  C7  119.59  3.000
 W0P  H3  C6  C5  121.13  3.000
 W0P  C7  C6  C5  119.28  3.000
 W0P  F   C7  C2  117.87  3.000
 W0P  C2  C7  C6  122.68  3.000
 W0P  F   C7  C6  119.45  3.000
 W0P  C1  C8  O2  117.67  3.000
 W0P  O2  C8  O1  128.35  3.000
 W0P  C1  C8  O1  113.95  3.000
 W0P  H5  C1  O   109.37  3.000
 W0P  H5  C1  C   108.46  3.000
 W0P  O   C1  C   106.29  3.000
 W0P  H5  C1  C8  109.25  3.000
 W0P  C   C1  C8  110.39  3.000
 W0P  O   C1  C8  112.96  3.000
 W0P  H8  C   H7  108.37  3.000
 W0P  H8  C   H6  108.00  3.000
 W0P  H7  C   H6  108.11  3.000
 W0P  H8  C   C1  111.39  3.000
 W0P  H7  C   C1  111.28  3.000
 W0P  H6  C   C1  109.57  3.000
 W0P  C2  O   C1  119.01  3.000
 W0P  C3  C2  O   126.30  3.000
 W0P  C3  C2  C7  117.27  3.000
 W0P  O   C2  C7  116.41  3.000
 W0P  H9  C3  C2  120.68  3.000
 W0P  H9  C3  C4  118.76  3.000
 W0P  C2  C3  C4  120.56  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
 W0P  CONST_01  C7  C6  C5  C4    0.00   0.0  0
 W0P  CONST_02  C7  C2  C3  C4    0.00   0.0  0
 W0P  CONST_03  C2  C7  C6  C5    0.00   0.0  0
 W0P  CONST_04  C2  C3  C4  C5    0.00   0.0  0
 W0P  CONST_05  C3  C2  C7  C6    0.00   0.0  0
 W0P  CONST_06  C3  C4  C5  C6    0.00   0.0  0
 W0P  CONST_07  O   C2  C3  C4  180.00   0.0  0
 W0P  CONST_08  F   C7  C6  C5  180.00   0.0  0
 W0P  CONST_09  O   C2  C7  C6  180.00   0.0  0
 W0P  CONST_10  C3  C2  C7  F   180.00   0.0  0
 W0P  CONST_11  H3  C6  C5  C4  180.00   0.0  0
 W0P  CONST_12  H9  C3  C4  C5  180.00   0.0  0
 W0P  CONST_13  H1  C4  C5  C6  180.00   0.0  0
 W0P  CONST_14  H2  C5  C6  C7  180.00   0.0  0
 W0P  Var_01    C3  C2  O   C1    5.80  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
 W0P  chir_01  C1  O  C  C8  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
 W0P  plan-1  C4  0.020
 W0P  plan-1  C5  0.020
 W0P  plan-1  C6  0.020
 W0P  plan-1  C7  0.020
 W0P  plan-1  O   0.020
 W0P  plan-1  C2  0.020
 W0P  plan-1  F   0.020
 W0P  plan-1  C3  0.020
 W0P  plan-1  H1  0.020
 W0P  plan-1  H2  0.020
 W0P  plan-1  H3  0.020
 W0P  plan-1  H9  0.020
 W0P  plan-2  C8  0.020
 W0P  plan-2  O1  0.020
 W0P  plan-2  O2  0.020
 W0P  plan-2  C1  0.020

