# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 08:55:09 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  21  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 PERFECT
;

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  -0.241   3.1217   0.7147   1.0411
 9O6  CAB  C  CR16   0  -0.267   3.8400  -0.1795   0.2573
 9O6  CAC  C  CR16   0  -0.245   3.2010  -0.8551  -0.7738
 9O6  CAD  C  CR16   0  -0.300   1.8521  -0.6359  -1.0180
 9O6  CAE  C  CR6    0   0.066   1.1264   0.2560  -0.2359
 9O6  CAF  C  CR16   0  -0.304   1.7724   0.9306   0.7974
 9O6  CAG  C  CH1    0   0.139  -0.3405   0.4588  -0.4844
 9O6  CAH  C  CH1    0  -0.125  -1.2015  -0.4038   0.4491
 9O6  CAI  C  C      0   0.386  -2.7094  -0.2884   0.1079
 9O6  FAK  F  F      0  -0.373  -0.6501   1.8012  -0.2875
 9O6  OAJ  O  OH1    0  -0.685  -0.8027  -1.7384   0.3175
 9O6  OAL  O  O      0  -0.605  -3.2026  -1.3402  -0.3617
 9O6  OAM  O  OC    -1  -0.581  -3.2800   0.7895   0.3137
 9O6  H1   H  HCR6   0   0.254   3.6141   1.2459   1.8455
 9O6  H2   H  HCR6   0   0.255   4.8924  -0.3461   0.4478
 9O6  H3   H  HCR6   0   0.255   3.7547  -1.5507  -1.3911
 9O6  H4   H  HCR6   0   0.247   1.3621  -1.1588  -1.8302
 9O6  H5   H  HCR6   0   0.252   1.2268   1.6288   1.4201
 9O6  H6   H  HCH1   0   0.224  -0.5779   0.2126  -1.5251
 9O6  H7   H  HCH1   0   0.217  -1.0401  -0.0520   1.4778
 9O6  H8   H  HOH1   0   0.431  -1.6006  -2.1457  -0.0758

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  deloc     1.253  0.020  1.253
 9O6  OAM  CAI  deloc     1.237  0.020  1.237
 9O6  CAI  CAH  single    1.550  0.020  1.550
 9O6  CAH  OAJ  single    1.399  0.020  1.399
 9O6  CAH  CAG  single    1.535  0.020  1.535
 9O6  FAK  CAG  single    1.392  0.020  1.392
 9O6  CAG  CAE  single    1.502  0.020  1.502
 9O6  CAD  CAE  aromatic  1.391  0.020  1.391
 9O6  CAD  CAC  aromatic  1.388  0.020  1.388
 9O6  CAE  CAF  aromatic  1.393  0.020  1.393
 9O6  CAC  CAB  aromatic  1.389  0.020  1.389
 9O6  CAF  CAA  aromatic  1.388  0.020  1.388
 9O6  CAB  CAA  aromatic  1.389  0.020  1.389
 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

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  119.99  3.000
 9O6  CAF  CAA  CAB  120.25  3.000
 9O6  H2   CAB  CAC  120.21  3.000
 9O6  H2   CAB  CAA  120.17  3.000
 9O6  CAC  CAB  CAA  119.61  3.000
 9O6  H3   CAC  CAD  119.88  3.000
 9O6  H3   CAC  CAB  120.05  3.000
 9O6  CAD  CAC  CAB  120.06  3.000
 9O6  H4   CAD  CAE  119.69  3.000
 9O6  H4   CAD  CAC  119.68  3.000
 9O6  CAE  CAD  CAC  120.62  3.000
 9O6  CAG  CAE  CAF  120.69  3.000
 9O6  CAF  CAE  CAD  119.07  3.000
 9O6  CAG  CAE  CAD  120.22  3.000
 9O6  H5   CAF  CAE  120.34  3.000
 9O6  H5   CAF  CAA  119.28  3.000
 9O6  CAE  CAF  CAA  120.38  3.000
 9O6  H6   CAG  FAK  107.63  3.000
 9O6  H6   CAG  CAH  109.26  3.000
 9O6  FAK  CAG  CAH  109.34  3.000
 9O6  H6   CAG  CAE  109.79  3.000
 9O6  FAK  CAG  CAE  108.92  3.000
 9O6  CAH  CAG  CAE  111.80  3.000
 9O6  H7   CAH  OAJ  110.58  3.000
 9O6  H7   CAH  CAI  108.97  3.000
 9O6  OAJ  CAH  CAI  109.12  3.000
 9O6  H7   CAH  CAG  107.87  3.000
 9O6  OAJ  CAH  CAG  108.59  3.000
 9O6  CAI  CAH  CAG  111.71  3.000
 9O6  OAM  CAI  OAL  127.76  3.000
 9O6  OAM  CAI  CAH  118.49  3.000
 9O6  OAL  CAI  CAH  113.75  3.000
 9O6  H8   OAJ  CAH  101.68  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

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

