# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 19:32:27 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: (2R,3S,4s,5R,6S)-2,6-difluorotetrahydro-2H-pyran-3,4,5-triol (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@@H]1[C@@H](O)[C@H](F)O[C@H](F)[C@H]1O
#
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
 FFX  FFX  '(2R,3S,4s,5R,6S)-2,6-difluorotetrahydro-2H-pyran-3,4,5-triol (non-preferred name)'  D-saccharide  19  11  .  2023-02-15  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_FFX
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
 FFX  F1   F  F     0  -0.345  -2.1880  -1.6430   0.1817
 FFX  C1   C  CH1   0   0.387  -1.1440  -0.9166  -0.3197
 FFX  C2   C  CH1   0  -0.050  -1.2151   0.5146   0.2018
 FFX  O2   O  OH1   0  -0.659  -2.3215   1.1841  -0.3355
 FFX  C3   C  CH1   0  -0.017   0.0499   1.2480  -0.2223
 FFX  O3   O  OH1   0  -0.659   0.0348   2.5221   0.3590
 FFX  C4   C  CH1   0  -0.071   1.2855   0.4561   0.2038
 FFX  O4   O  OH1   0  -0.665   2.4110   1.1080  -0.3238
 FFX  C5   C  CH1   0   0.391   1.1762  -0.9679  -0.3204
 FFX  F5   F  F     0  -0.344   2.1878  -1.7350   0.1855
 FFX  O5   O  O2    0  -0.484   0.0020  -1.5667   0.1283
 FFX  H1   H  HCH1  0   0.207  -1.2145  -0.9390  -1.4161
 FFX  H2   H  HCH1  0   0.245  -1.2513   0.4765   1.3004
 FFX  HO2  H  HOH1  0   0.462  -3.1123   0.9067   0.1364
 FFX  H3   H  HCH1  0   0.228   0.0535   1.3164  -1.3232
 FFX  HO3  H  HOH1  0   0.455   0.8033   3.0051   0.0375
 FFX  H4   H  HCH1  0   0.247   1.3161   0.4148   1.3017
 FFX  HO4  H  HOH1  0   0.466   3.1820   0.8850   0.2065
 FFX  H5   H  HCH1  0   0.207   1.2472  -0.9963  -1.4168

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
 FFX  F1  C1   single  1.367  0.020  1.367
 FFX  C1  C2   single  1.525  0.020  1.525
 FFX  C1  O5   single  1.392  0.020  1.392
 FFX  C2  O2   single  1.400  0.020  1.400
 FFX  C2  C3   single  1.523  0.020  1.523
 FFX  C3  O3   single  1.401  0.020  1.401
 FFX  C3  C4   single  1.528  0.020  1.528
 FFX  C4  O4   single  1.404  0.020  1.404
 FFX  C4  C5   single  1.521  0.020  1.521
 FFX  C5  F5   single  1.367  0.020  1.367
 FFX  C5  O5   single  1.392  0.020  1.392
 FFX  C1  H1   single  0.970  0.020  1.090
 FFX  C2  H2   single  0.970  0.020  1.090
 FFX  O2  HO2  single  0.850  0.020  0.980
 FFX  C3  H3   single  0.970  0.020  1.090
 FFX  O3  HO3  single  0.850  0.020  0.980
 FFX  C4  H4   single  0.970  0.020  1.090
 FFX  O4  HO4  single  0.850  0.020  0.980
 FFX  C5  H5   single  0.970  0.020  1.090

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
 FFX  H1   C1  O5  111.37  3.000
 FFX  H1   C1  C2  110.94  3.000
 FFX  O5   C1  C2  111.51  3.000
 FFX  H1   C1  F1  107.82  3.000
 FFX  O5   C1  F1  105.23  3.000
 FFX  C2   C1  F1  109.74  3.000
 FFX  H2   C2  C3  108.80  3.000
 FFX  H2   C2  O2  111.95  3.000
 FFX  C3   C2  O2  108.62  3.000
 FFX  H2   C2  C1  108.10  3.000
 FFX  C3   C2  C1  108.55  3.000
 FFX  O2   C2  C1  110.75  3.000
 FFX  HO2  O2  C2  108.87  3.000
 FFX  H3   C3  C4  107.93  3.000
 FFX  H3   C3  O3  110.97  3.000
 FFX  C4   C3  O3  111.37  3.000
 FFX  H3   C3  C2  108.09  3.000
 FFX  C4   C3  C2  110.15  3.000
 FFX  O3   C3  C2  108.28  3.000
 FFX  HO3  O3  C3  108.01  3.000
 FFX  H4   C4  C5  108.12  3.000
 FFX  H4   C4  O4  111.76  3.000
 FFX  C5   C4  O4  111.27  3.000
 FFX  H4   C4  C3  108.69  3.000
 FFX  C5   C4  C3  109.32  3.000
 FFX  O4   C4  C3  107.63  3.000
 FFX  HO4  O4  C4  109.13  3.000
 FFX  H5   C5  O5  111.40  3.000
 FFX  H5   C5  F5  107.87  3.000
 FFX  O5   C5  F5  105.28  3.000
 FFX  H5   C5  C4  111.30  3.000
 FFX  O5   C5  C4  110.62  3.000
 FFX  F5   C5  C4  110.16  3.000
 FFX  C5   O5  C1  112.95  3.000

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
 FFX  chir_01  C1  F1  C2  O5  negativ
 FFX  chir_02  C2  O2  C1  C3  negativ
 FFX  chir_03  C3  O3  C2  C4  positiv
 FFX  chir_04  C4  O4  C3  C5  negativ
 FFX  chir_05  C5  F5  O5  C4  negativ

