# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 07:46:07 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: (2S,3S)-3-(4-fluorophenyl)-2,3-dihydroxypropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@@H]([C@@H](O)c1ccc(F)cc1)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
 295  295  '(2S,3S)-3-(4-fluorophenyl)-2,3-dihydroxypropanoic acid'  ligand  22  14  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_295
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
 295  C1   C  CR16   0  -0.286  -1.3645  -0.7724   0.9966
 295  C    C  CR16   0  -0.401  -2.7168  -0.9820   0.7644
 295  C5   C  CR6    0   0.507  -3.3687  -0.1477  -0.1221
 295  C4   C  CR16   0  -0.398  -2.7156   0.8789  -0.7755
 295  C3   C  CR16   0  -0.286  -1.3631   1.0710  -0.5282
 295  C2   C  CR6    0   0.106  -0.6709   0.2510   0.3587
 295  C6   C  CH1    0  -0.026   0.8038   0.4375   0.5970
 295  O4   O  OH1    0  -0.700   1.1177   1.8048   0.5684
 295  C7   C  CH1    0  -0.119   1.6271  -0.3243  -0.4651
 295  C8   C  C      0   0.426   3.1378  -0.1714  -0.1849
 295  O1   O  O      0  -0.576   3.7940  -1.2262  -0.1488
 295  O    O  OC    -1  -0.599   3.5664   0.9922  -0.0071
 295  O3   O  OH1    0  -0.680   1.2796  -1.6777  -0.4924
 295  F1   F  F      0  -0.320  -4.6813  -0.3362  -0.3501
 295  H1   H  HCR6   0   0.254  -0.8468  -1.4162   1.6968
 295  H    H  HCR6   0   0.275  -3.2527  -1.7764   1.2670
 295  H4   H  HCR6   0   0.274  -3.2520   1.5203  -1.4628
 295  H3   H  HCR6   0   0.256  -0.8493   1.8777  -1.0339
 295  H6   H  HCH1   0   0.205   1.0467  -0.0053   1.5775
 295  HO4  H  HOH1   0   0.440   2.0832   1.8323   0.3921
 295  H7   H  HCH1   0   0.216   1.4146   0.1484  -1.4379
 295  HO3  H  HOH1   0   0.432   2.1272  -2.1306  -0.3405

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
 295  C1  C    aromatic  1.388  0.020  1.388
 295  C1  C2   aromatic  1.391  0.020  1.391
 295  C1  H1   single    0.930  0.020  1.080
 295  C   C5   aromatic  1.381  0.020  1.381
 295  C   H    single    0.930  0.020  1.080
 295  C5  F1   single    1.345  0.020  1.345
 295  C5  C4   aromatic  1.381  0.020  1.381
 295  C3  C4   aromatic  1.388  0.020  1.388
 295  C4  H4   single    0.930  0.020  1.080
 295  C2  C3   aromatic  1.392  0.020  1.392
 295  C3  H3   single    0.930  0.020  1.080
 295  C6  C2   single    1.505  0.020  1.505
 295  C7  C6   single    1.545  0.020  1.545
 295  C6  O4   single    1.403  0.020  1.403
 295  C6  H6   single    0.970  0.020  1.090
 295  O4  HO4  single    0.850  0.020  0.980
 295  O3  C7   single    1.398  0.020  1.398
 295  C8  C7   single    1.544  0.020  1.544
 295  C7  H7   single    0.970  0.020  1.090
 295  O1  C8   deloc     1.243  0.020  1.243
 295  C8  O    deloc     1.253  0.020  1.253
 295  O3  HO3  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
 295  H1   C1  C2  119.70  3.000
 295  H1   C1  C   118.96  3.000
 295  C2   C1  C   121.34  3.000
 295  H    C   C5  120.52  3.000
 295  H    C   C1  121.04  3.000
 295  C5   C   C1  118.44  3.000
 295  F1   C5  C4  119.03  3.000
 295  C4   C5  C   121.97  3.000
 295  F1   C5  C   119.00  3.000
 295  H4   C4  C3  120.93  3.000
 295  H4   C4  C5  120.44  3.000
 295  C3   C4  C5  118.64  3.000
 295  H3   C3  C2  120.05  3.000
 295  H3   C3  C4  118.86  3.000
 295  C2   C3  C4  121.09  3.000
 295  C6   C2  C3  120.99  3.000
 295  C6   C2  C1  120.46  3.000
 295  C3   C2  C1  118.52  3.000
 295  H6   C6  C7  107.21  3.000
 295  H6   C6  O4  111.11  3.000
 295  C7   C6  O4  110.32  3.000
 295  H6   C6  C2  107.86  3.000
 295  O4   C6  C2  109.67  3.000
 295  C7   C6  C2  110.62  3.000
 295  HO4  O4  C6  104.53  3.000
 295  H7   C7  O3  110.50  3.000
 295  H7   C7  C8  107.83  3.000
 295  O3   C7  C8  110.04  3.000
 295  H7   C7  C6  107.01  3.000
 295  C8   C7  C6  110.35  3.000
 295  O3   C7  C6  111.01  3.000
 295  O    C8  O1  127.13  3.000
 295  O    C8  C7  116.90  3.000
 295  O1   C8  C7  115.97  3.000
 295  HO3  O3  C7  103.37  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
 295  CONST_01  C4  C5  C   C1    0.00  0.0  0
 295  CONST_02  C4  C3  C2  C1    0.00  0.0  0
 295  CONST_03  C3  C2  C1  C     0.00  0.0  0
 295  CONST_04  C3  C4  C5  C     0.00  0.0  0
 295  CONST_05  C2  C1  C   C5    0.00  0.0  0
 295  CONST_06  C2  C3  C4  C5    0.00  0.0  0
 295  CONST_07  F1  C5  C   C1  180.00  0.0  0
 295  CONST_08  C6  C2  C1  C   180.00  0.0  0
 295  CONST_09  C6  C2  C3  C4  180.00  0.0  0
 295  CONST_10  F1  C5  C4  C3  180.00  0.0  0
 295  CONST_11  H3  C3  C2  C1  180.00  0.0  0
 295  CONST_12  H4  C4  C5  C   180.00  0.0  0
 295  CONST_13  H1  C1  C   C5  180.00  0.0  0
 295  CONST_14  H   C   C5  C4  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
 295  chir_01  C6  C2  C7  O4  negativ
 295  chir_02  C7  O3  C6  C8  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
 295  plan-1  C1  0.020
 295  plan-1  C   0.020
 295  plan-1  C5  0.020
 295  plan-1  C4  0.020
 295  plan-1  C3  0.020
 295  plan-1  C2  0.020
 295  plan-1  C6  0.020
 295  plan-1  F1  0.020
 295  plan-1  H1  0.020
 295  plan-1  H   0.020
 295  plan-1  H4  0.020
 295  plan-1  H3  0.020
 295  plan-2  C7  0.020
 295  plan-2  C8  0.020
 295  plan-2  O1  0.020
 295  plan-2  O   0.020

