# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 08:07:50 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: (1R,4S,5R)-3-fluoro-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@@H]1C[C@@](O)(C=C(F)[C@H]1O)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
 FA3  FA3  '(1R,4S,5R)-3-fluoro-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid'  ligand  21  13  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FA3
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
 FA3  C2    C  CH2    0  -0.487   1.1774   0.2732  -0.2415
 FA3  F1    F  F      0  -0.330  -2.4284   0.1093   1.7331
 FA3  C3    C  CH1    0   0.046   1.1996  -0.1342   1.2189
 FA3  O3    O  OH1    0  -0.673   2.3514   0.4008   1.8270
 FA3  C4    C  CH1    0  -0.106  -0.0680   0.3652   1.9041
 FA3  O4    O  OH1    0  -0.670  -0.1419  -0.2321   3.1794
 FA3  C5    C  C      0   0.444  -1.2594   0.0207   1.0593
 FA3  C6    C  C1     0  -0.336  -1.2469  -0.3080  -0.2198
 FA3  C     C  C      0   0.417  -0.1378   0.2533  -2.3889
 FA3  O1    O  OC    -1  -0.575  -0.5118   1.4324  -2.4139
 FA3  O30   O  OH1    0  -0.698   0.3292  -1.7841  -1.2013
 FA3  O2    O  O      0  -0.601   0.1308  -0.4897  -3.3598
 FA3  C1    C  CT     0   0.029   0.0370  -0.4204  -0.9962
 FA3  H2C1  H  HCH2   0   0.236   1.0596   1.3581  -0.3137
 FA3  H2C2  H  HCH2   0   0.248   2.1275   0.0146  -0.7162
 FA3  H3    H  HCH1   0   0.209   1.2033  -1.2328   1.2829
 FA3  HB    H  HOH1   0   0.448   2.3551   0.1296   2.7508
 FA3  H4    H  HCH1   0   0.242  -0.0013   1.4603   1.9914
 FA3  HA    H  HOH1   0   0.461  -0.6920   0.3119   3.7503
 FA3  H6    H  H      0   0.265  -2.1785  -0.5413  -0.7250
 FA3  H30   H  HOH1   0   0.428   0.4201  -1.8259  -2.1744

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
 FA3  C2   C3    single  1.516  0.020  1.516
 FA3  C2   C1    single  1.533  0.020  1.533
 FA3  C2   H2C1  single  0.970  0.020  1.090
 FA3  C2   H2C2  single  0.970  0.020  1.090
 FA3  F1   C5    single  1.352  0.020  1.352
 FA3  C3   O3    single  1.408  0.020  1.408
 FA3  C3   C4    single  1.525  0.020  1.525
 FA3  C3   H3    single  0.970  0.020  1.090
 FA3  O3   HB    single  0.850  0.020  0.980
 FA3  C4   O4    single  1.410  0.020  1.410
 FA3  C4   C5    single  1.501  0.020  1.501
 FA3  C4   H4    single  0.970  0.020  1.090
 FA3  O4   HA    single  0.850  0.020  0.980
 FA3  C5   C6    double  1.321  0.020  1.321
 FA3  C6   C1    single  1.505  0.020  1.505
 FA3  C6   H6    single  0.930  0.020  1.080
 FA3  C    O1    deloc   1.237  0.020  1.237
 FA3  C    O2    deloc   1.252  0.020  1.252
 FA3  C    C1    single  1.557  0.020  1.557
 FA3  O30  C1    single  1.410  0.020  1.410
 FA3  O30  H30   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
 FA3  H2C2  C2   H2C1  107.44  3.000
 FA3  H2C2  C2   C1    109.01  3.000
 FA3  H2C1  C2   C1    109.64  3.000
 FA3  H2C2  C2   C3    110.00  3.000
 FA3  H2C1  C2   C3    109.37  3.000
 FA3  C1    C2   C3    111.31  3.000
 FA3  H3    C3   C4    107.67  3.000
 FA3  H3    C3   O3    110.57  3.000
 FA3  C4    C3   O3    111.19  3.000
 FA3  H3    C3   C2    108.93  3.000
 FA3  C4    C3   C2    109.43  3.000
 FA3  O3    C3   C2    109.01  3.000
 FA3  HB    O3   C3    108.09  3.000
 FA3  H4    C4   C5    108.73  3.000
 FA3  H4    C4   O4    110.67  3.000
 FA3  C5    C4   O4    111.73  3.000
 FA3  H4    C4   C3    108.13  3.000
 FA3  C5    C4   C3    109.38  3.000
 FA3  O4    C4   C3    108.13  3.000
 FA3  HA    O4   C4    109.11  3.000
 FA3  C6    C5   C4    126.50  3.000
 FA3  C6    C5   F1    120.48  3.000
 FA3  C4    C5   F1    113.00  3.000
 FA3  H6    C6   C1    118.44  3.000
 FA3  H6    C6   C5    119.75  3.000
 FA3  C1    C6   C5    121.77  3.000
 FA3  C1    C    O2    114.39  3.000
 FA3  C1    C    O1    117.68  3.000
 FA3  O2    C    O1    127.94  3.000
 FA3  H30   O30  C1    101.85  3.000
 FA3  O30   C1   C     108.16  3.000
 FA3  O30   C1   C6    108.92  3.000
 FA3  C     C1   C6    109.48  3.000
 FA3  O30   C1   C2    110.80  3.000
 FA3  C     C1   C2    109.15  3.000
 FA3  C6    C1   C2    110.30  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
 FA3  Var_01  C1  C6  C5  C4  2.09  30.0  1

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
 FA3  chir_01  C3  C2  O3  C4  negativ
 FA3  chir_02  C4  O4  C3  C5  negativ
 FA3  chir_03  C1  C   C6  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
 FA3  plan-1  C   0.020
 FA3  plan-1  O1  0.020
 FA3  plan-1  O2  0.020
 FA3  plan-1  C1  0.020

