# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 02:21:16 2020
#   Inital geometry file: a 54 line input string
#   Ligand name: (2S)-(3,5-difluorophenyl)(hydroxy)acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@H](C(O)=O)c1cc(F)cc(F)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
 CXJ  CXJ  '(2S)-(3,5-difluorophenyl)(hydroxy)acetic acid'  ligand  19  13  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_CXJ
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
 CXJ  C7  C  CR16  0  -0.465  -0.6177   1.2202  -0.3925
 CXJ  C4  C  CR6   0   0.561  -1.6872  -1.2336   0.2419
 CXJ  C5  C  CR16  0  -0.563  -2.5071  -0.1243   0.3183
 CXJ  C6  C  CR6   0   0.561  -1.9375   1.0913  -0.0070
 CXJ  C3  C  CR16  0  -0.461  -0.3620  -1.1650  -0.1398
 CXJ  C2  C  CR6   0   0.106   0.1719   0.0788  -0.4548
 CXJ  C1  C  C     0   0.514   2.4674   0.3244   0.4116
 CXJ  F1  F  F     0  -0.307  -2.7038   2.1873   0.0484
 CXJ  F   F  F     0  -0.307  -2.2074  -2.4280   0.5506
 CXJ  C   C  CH1   0  -0.116   1.6320   0.1911  -0.8554
 CXJ  O   O  OH1   0  -0.650   2.0642  -0.8928  -1.6113
 CXJ  O2  O  O     0  -0.431   3.2287  -0.5357   0.7760
 CXJ  H5  H  HCR6  0   0.286  -0.2192   2.1939  -0.6473
 CXJ  H4  H  HCR6  0   0.306  -3.5452  -0.2048   0.6124
 CXJ  H3  H  HCR6  0   0.284   0.2306  -2.0685  -0.1935
 CXJ  H1  H  HCH1  0   0.302   1.7600   1.1088  -1.4410
 CXJ  H   H  HOH1  0   0.456   2.5979  -1.4724  -1.0520
 CXJ  H2  H  HOH1  0   0.494   2.7612   1.5017   1.8619
 CXJ  O1  O  OH1   0  -0.571   2.2405   1.4549   1.0450

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
 CXJ  O   C   single    1.390  0.020  1.390
 CXJ  C   C1  single    1.523  0.020  1.523
 CXJ  C   C2  single    1.518  0.020  1.518
 CXJ  O2  C1  double    1.205  0.020  1.205
 CXJ  C1  O1  single    1.316  0.020  1.316
 CXJ  C2  C7  aromatic  1.389  0.020  1.389
 CXJ  C2  C3  aromatic  1.390  0.020  1.390
 CXJ  C7  C6  aromatic  1.381  0.020  1.381
 CXJ  C3  C4  aromatic  1.381  0.020  1.381
 CXJ  C6  F1  single    1.338  0.020  1.338
 CXJ  C6  C5  aromatic  1.381  0.020  1.381
 CXJ  C4  C5  aromatic  1.382  0.020  1.382
 CXJ  C4  F   single    1.339  0.020  1.339
 CXJ  C7  H5  single    0.930  0.020  1.080
 CXJ  C5  H4  single    0.930  0.020  1.080
 CXJ  C3  H3  single    0.930  0.020  1.080
 CXJ  C   H1  single    0.970  0.020  1.090
 CXJ  O   H   single    0.850  0.020  0.980
 CXJ  O1  H2  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
 CXJ  H5  C7  C2  121.28  3.000
 CXJ  H5  C7  C6  120.10  3.000
 CXJ  C2  C7  C6  118.62  3.000
 CXJ  F   C4  C3  118.75  3.000
 CXJ  F   C4  C5  118.23  3.000
 CXJ  C3  C4  C5  123.02  3.000
 CXJ  H4  C5  C6  121.68  3.000
 CXJ  H4  C5  C4  121.65  3.000
 CXJ  C6  C5  C4  116.67  3.000
 CXJ  F1  C6  C5  118.34  3.000
 CXJ  C5  C6  C7  122.82  3.000
 CXJ  F1  C6  C7  118.84  3.000
 CXJ  H3  C3  C2  121.72  3.000
 CXJ  H3  C3  C4  119.87  3.000
 CXJ  C2  C3  C4  118.41  3.000
 CXJ  C   C2  C3  119.70  3.000
 CXJ  C3  C2  C7  120.45  3.000
 CXJ  C   C2  C7  119.85  3.000
 CXJ  O2  C1  O1  125.22  3.000
 CXJ  O1  C1  C   112.40  3.000
 CXJ  O2  C1  C   122.38  3.000
 CXJ  H1  C   O   109.03  3.000
 CXJ  H1  C   C1  107.88  3.000
 CXJ  O   C   C1  110.48  3.000
 CXJ  H1  C   C2  108.37  3.000
 CXJ  C1  C   C2  108.33  3.000
 CXJ  O   C   C2  112.63  3.000
 CXJ  H   O   C   108.95  3.000
 CXJ  H2  O1  C1  110.75  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
 CXJ  CONST_01  C4  C3  C2  C7    0.00  0.0  0
 CXJ  CONST_02  C4  C5  C6  C7    0.00  0.0  0
 CXJ  CONST_03  C2  C7  C6  C5    0.00  0.0  0
 CXJ  CONST_04  C2  C3  C4  C5    0.00  0.0  0
 CXJ  CONST_05  C3  C2  C7  C6    0.00  0.0  0
 CXJ  CONST_06  C3  C4  C5  C6    0.00  0.0  0
 CXJ  CONST_07  C   C2  C3  C4  180.00  0.0  0
 CXJ  CONST_08  F1  C6  C5  C4  180.00  0.0  0
 CXJ  CONST_09  C   C2  C7  C6  180.00  0.0  0
 CXJ  CONST_10  F   C4  C5  C6  180.00  0.0  0
 CXJ  CONST_11  F1  C6  C7  C2  180.00  0.0  0
 CXJ  CONST_12  F   C4  C3  C2  180.00  0.0  0
 CXJ  CONST_13  H3  C3  C2  C7  180.00  0.0  0
 CXJ  CONST_14  H4  C5  C6  C7  180.00  0.0  0
 CXJ  CONST_15  H5  C7  C6  C5  180.00  0.0  0
 CXJ  CONST_16  H2  O1  C1  C   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
 CXJ  chir_01  C  O  C1  C2  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
 CXJ  plan-1  C7  0.020
 CXJ  plan-1  C4  0.020
 CXJ  plan-1  C5  0.020
 CXJ  plan-1  C6  0.020
 CXJ  plan-1  C3  0.020
 CXJ  plan-1  C2  0.020
 CXJ  plan-1  F1  0.020
 CXJ  plan-1  F   0.020
 CXJ  plan-1  C   0.020
 CXJ  plan-1  H5  0.020
 CXJ  plan-1  H4  0.020
 CXJ  plan-1  H3  0.020
 CXJ  plan-2  C1  0.020
 CXJ  plan-2  C   0.020
 CXJ  plan-2  O2  0.020
 CXJ  plan-2  H2  0.020
 CXJ  plan-2  O1  0.020

