# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 09:07:15 2021
#   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  22  13  .  2022-03-29  2022-11-18
;
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  -2.7661  10.5045  -5.0960
 W0P  C5  C  CR16  0  -0.265  -2.8066   9.4508  -5.9923
 W0P  C6  C  CR16  0  -0.404  -1.6590   9.1101  -6.7015
 W0P  C7  C  CR6   0   0.448  -0.5051   9.8295  -6.4963
 W0P  C8  C  C     0   0.520   0.9733  11.9836  -3.1710
 W0P  O1  O  OH1   0  -0.588   0.8822  12.9438  -2.2653
 W0P  O2  O  O     0  -0.419   1.1074  10.8160  -2.9208
 W0P  C1  C  CH1   0  -0.106   0.9232  12.5582  -4.5803
 W0P  C   C  CH3   0  -0.674   2.2332  13.2569  -4.9144
 W0P  O   O  O2    0  -0.468   0.7524  11.5185  -5.5123
 W0P  C2  C  CR6   0   0.256  -0.4394  10.8943  -5.5970
 W0P  F   F  F     0  -0.312   0.6080   9.5121  -7.1757
 W0P  C3  C  CR16  0  -0.366  -1.5924  11.2255  -4.8961
 W0P  H1  H  HCR6  0   0.266  -3.6503  10.7789  -4.5366
 W0P  H2  H  HCR6  0   0.265  -3.7189   8.8908  -6.1444
 W0P  H3  H  HCR6  0   0.283  -1.6591   8.2909  -7.4087
 W0P  H4  H  HOH1  0   0.488   0.9576  12.5761  -1.3712
 W0P  H5  H  HCH1  0   0.280   0.1085  13.2885  -4.6471
 W0P  H6  H  HCH3  0   0.255   2.4059  14.0869  -4.2328
 W0P  H7  H  HCH3  0   0.249   3.0772  12.5707  -4.8462
 W0P  H8  H  HCH3  0   0.262   2.1884  13.6572  -5.9261
 W0P  H9  H  HCR6  0   0.287  -1.6050  12.0435  -4.1887

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    1.342  0.020  1.342
 W0P  C6  C7  aromatic  1.375  0.020  1.375
 W0P  C6  C5  aromatic  1.391  0.020  1.391
 W0P  C7  C2  aromatic  1.395  0.020  1.395
 W0P  C5  C4  aromatic  1.384  0.020  1.384
 W0P  C2  O   single    1.348  0.020  1.348
 W0P  C2  C3  aromatic  1.389  0.020  1.389
 W0P  O   C1  single    1.407  0.020  1.407
 W0P  C4  C3  aromatic  1.392  0.020  1.392
 W0P  C   C1  single    1.522  0.020  1.522
 W0P  C1  C8  single    1.523  0.020  1.523
 W0P  C8  O2  double    1.202  0.020  1.202
 W0P  C8  O1  single    1.323  0.020  1.323
 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  O1  H4  single    0.850  0.020  0.980
 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  120.28  3.000
 W0P  C3  C4  C5  120.80  3.000
 W0P  H2  C5  C6  119.83  3.000
 W0P  H2  C5  C4  120.67  3.000
 W0P  C6  C5  C4  119.50  3.000
 W0P  H3  C6  C7  119.58  3.000
 W0P  H3  C6  C5  121.22  3.000
 W0P  C7  C6  C5  119.21  3.000
 W0P  F   C7  C2  117.88  3.000
 W0P  C2  C7  C6  122.34  3.000
 W0P  F   C7  C6  119.78  3.000
 W0P  C1  C8  O2  124.27  3.000
 W0P  O2  C8  O1  124.77  3.000
 W0P  C1  C8  O1  110.94  3.000
 W0P  H4  O1  C8  110.52  3.000
 W0P  H5  C1  O   111.21  3.000
 W0P  H5  C1  C   108.70  3.000
 W0P  O   C1  C   107.36  3.000
 W0P  H5  C1  C8  109.41  3.000
 W0P  C   C1  C8  110.37  3.000
 W0P  O   C1  C8  109.77  3.000
 W0P  H8  C   H7  108.75  3.000
 W0P  H8  C   H6  107.94  3.000
 W0P  H7  C   H6  108.56  3.000
 W0P  H8  C   C1  109.71  3.000
 W0P  H7  C   C1  111.33  3.000
 W0P  H6  C   C1  110.45  3.000
 W0P  C2  O   C1  119.42  3.000
 W0P  C3  C2  O   126.27  3.000
 W0P  C3  C2  C7  117.90  3.000
 W0P  O   C2  C7  115.82  3.000
 W0P  H9  C3  C2  121.32  3.000
 W0P  H9  C3  C4  118.42  3.000
 W0P  C2  C3  C4  120.26  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  CONST_15  H4  O1  C8  O2    0.00   0.0  0
 W0P  Var_01    C3  C2  O   C1    4.29  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
 W0P  plan-2  H4  0.020

