# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 22:24:05 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: (2R,3S)-3-fluoro-2-hydroxy-3-phenylpropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@@H]([C@@H](F)c1ccccc1)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
 9O6  9O6  '(2R,3S)-3-fluoro-2-hydroxy-3-phenylpropanoic acid'  ligand  22  13  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_9O6
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
 9O6  CAA  C  CR16  0  -0.240   3.0170   0.8090   0.9860
 9O6  CAB  C  CR16  0  -0.261   3.7871  -0.1251   0.3039
 9O6  CAC  C  CR16  0  -0.242   3.2087  -0.9021  -0.6902
 9O6  CAD  C  CR16  0  -0.300   1.8653  -0.7432  -1.0019
 9O6  CAE  C  CR6   0   0.056   1.0904   0.1877  -0.3198
 9O6  CAF  C  CR16  0  -0.297   1.6730   0.9637   0.6789
 9O6  CAG  C  CH1   0   0.129  -0.3674   0.3161  -0.6375
 9O6  CAH  C  CH1   0  -0.112  -1.2376  -0.4852   0.3468
 9O6  CAI  C  C     0   0.505  -2.7059  -0.1892   0.0711
 9O6  FAK  F  F     0  -0.365  -0.7635   1.6469  -0.5661
 9O6  OAJ  O  OH1   0  -0.640  -0.9737  -1.8488   0.2348
 9O6  OAL  O  O     0  -0.437  -3.3327  -0.7762  -0.7744
 9O6  OAM  O  OH1   0  -0.574  -3.1909   0.7678   0.8376
 9O6  H1   H  HCR6  0   0.259   3.4647   1.4183   1.7604
 9O6  H2   H  HCR6  0   0.260   4.8352  -0.2444   0.5456
 9O6  H3   H  HCR6  0   0.260   3.8043  -1.6288  -1.2268
 9O6  H4   H  HCR6  0   0.254   1.4221  -1.3425  -1.7881
 9O6  H5   H  HCR6  0   0.258   1.0832   1.6923   1.2209
 9O6  H6   H  HCH1  0   0.251  -0.5650  -0.0323  -1.6565
 9O6  H7   H  HCH1  0   0.293  -0.9868  -0.1870   1.3678
 9O6  H8   H  HOH1  0   0.453  -1.3194  -2.1728  -0.6060
 9O6  H9   H  HOH1  0   0.488  -4.1152   0.9526   0.6080

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
 9O6  OAL  CAI  double    1.205  0.020  1.205
 9O6  OAM  CAI  single    1.319  0.020  1.319
 9O6  CAI  CAH  single    1.523  0.020  1.523
 9O6  CAH  OAJ  single    1.393  0.020  1.393
 9O6  CAH  CAG  single    1.539  0.020  1.539
 9O6  FAK  CAG  single    1.390  0.020  1.390
 9O6  CAG  CAE  single    1.498  0.020  1.498
 9O6  CAD  CAE  aromatic  1.390  0.020  1.390
 9O6  CAD  CAC  aromatic  1.388  0.020  1.388
 9O6  CAE  CAF  aromatic  1.392  0.020  1.392
 9O6  CAC  CAB  aromatic  1.388  0.020  1.388
 9O6  CAF  CAA  aromatic  1.387  0.020  1.387
 9O6  CAB  CAA  aromatic  1.390  0.020  1.390
 9O6  CAA  H1   single    0.930  0.020  1.080
 9O6  CAB  H2   single    0.930  0.020  1.080
 9O6  CAC  H3   single    0.930  0.020  1.080
 9O6  CAD  H4   single    0.930  0.020  1.080
 9O6  CAF  H5   single    0.930  0.020  1.080
 9O6  CAG  H6   single    0.970  0.020  1.090
 9O6  CAH  H7   single    0.970  0.020  1.090
 9O6  OAJ  H8   single    0.850  0.020  0.980
 9O6  OAM  H9   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
 9O6  H1   CAA  CAF  119.76  3.000
 9O6  H1   CAA  CAB  120.02  3.000
 9O6  CAF  CAA  CAB  120.22  3.000
 9O6  H2   CAB  CAC  120.13  3.000
 9O6  H2   CAB  CAA  120.08  3.000
 9O6  CAC  CAB  CAA  119.80  3.000
 9O6  H3   CAC  CAD  119.88  3.000
 9O6  H3   CAC  CAB  120.12  3.000
 9O6  CAD  CAC  CAB  120.00  3.000
 9O6  H4   CAD  CAE  119.90  3.000
 9O6  H4   CAD  CAC  119.70  3.000
 9O6  CAE  CAD  CAC  120.39  3.000
 9O6  CAG  CAE  CAF  120.78  3.000
 9O6  CAF  CAE  CAD  119.47  3.000
 9O6  CAG  CAE  CAD  119.73  3.000
 9O6  H5   CAF  CAE  120.40  3.000
 9O6  H5   CAF  CAA  119.47  3.000
 9O6  CAE  CAF  CAA  120.13  3.000
 9O6  H6   CAG  FAK  107.51  3.000
 9O6  H6   CAG  CAH  109.12  3.000
 9O6  FAK  CAG  CAH  107.73  3.000
 9O6  H6   CAG  CAE  110.24  3.000
 9O6  FAK  CAG  CAE  110.40  3.000
 9O6  CAH  CAG  CAE  111.72  3.000
 9O6  H7   CAH  OAJ  107.38  3.000
 9O6  H7   CAH  CAI  109.72  3.000
 9O6  OAJ  CAH  CAI  111.00  3.000
 9O6  H7   CAH  CAG  109.00  3.000
 9O6  OAJ  CAH  CAG  110.55  3.000
 9O6  CAI  CAH  CAG  109.15  3.000
 9O6  OAM  CAI  OAL  124.75  3.000
 9O6  OAM  CAI  CAH  112.99  3.000
 9O6  OAL  CAI  CAH  122.26  3.000
 9O6  H8   OAJ  CAH  109.32  3.000
 9O6  H9   OAM  CAI  110.56  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
 9O6  CONST_01  CAD  CAE  CAF  CAA    0.00  0.0  0
 9O6  CONST_02  CAD  CAC  CAB  CAA    0.00  0.0  0
 9O6  CONST_03  CAE  CAD  CAC  CAB    0.00  0.0  0
 9O6  CONST_04  CAE  CAF  CAA  CAB    0.00  0.0  0
 9O6  CONST_05  CAF  CAE  CAD  CAC    0.00  0.0  0
 9O6  CONST_06  CAF  CAA  CAB  CAC    0.00  0.0  0
 9O6  CONST_07  CAG  CAE  CAF  CAA  180.00  0.0  0
 9O6  CONST_08  CAG  CAE  CAD  CAC  180.00  0.0  0
 9O6  CONST_09  H3   CAC  CAB  CAA  180.00  0.0  0
 9O6  CONST_10  H4   CAD  CAC  CAB  180.00  0.0  0
 9O6  CONST_11  H5   CAF  CAA  CAB  180.00  0.0  0
 9O6  CONST_12  H1   CAA  CAB  CAC  180.00  0.0  0
 9O6  CONST_13  H2   CAB  CAC  CAD  180.00  0.0  0
 9O6  CONST_14  H9   OAM  CAI  CAH  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
 9O6  chir_01  CAG  CAH  FAK  CAE  negativ
 9O6  chir_02  CAH  OAJ  CAG  CAI  negativ

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
 9O6  plan-1  CAA  0.020
 9O6  plan-1  CAB  0.020
 9O6  plan-1  CAC  0.020
 9O6  plan-1  CAD  0.020
 9O6  plan-1  CAE  0.020
 9O6  plan-1  CAF  0.020
 9O6  plan-1  CAG  0.020
 9O6  plan-1  H1   0.020
 9O6  plan-1  H2   0.020
 9O6  plan-1  H3   0.020
 9O6  plan-1  H4   0.020
 9O6  plan-1  H5   0.020
 9O6  plan-2  CAH  0.020
 9O6  plan-2  CAI  0.020
 9O6  plan-2  OAL  0.020
 9O6  plan-2  OAM  0.020
 9O6  plan-2  H9   0.020

