# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 09:13:47 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: 2,6-dideoxy-2-fluoro-beta-L-galactopyranose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1O[C@H](O)[C@@H](F)[C@H](O)[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
 FUF  FUF  2,6-dideoxy-2-fluoro-beta-L-galactopyranose  L-saccharide  22  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 PERFECT
;

data_comp_FUF
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
 FUF  C1    C  CH1   0   0.238   1.2973  -0.2085  -0.6363
 FUF  C2    C  CH1   0   0.146  -0.0700   0.1956  -1.1688
 FUF  C3    C  CH1   0  -0.043  -1.1706  -0.5035  -0.3887
 FUF  C4    C  CH1   0   0.007  -1.0002  -0.2328   1.1063
 FUF  C5    C  CH1   0   0.008   0.4210  -0.6016   1.5189
 FUF  C6    C  CH3   0  -0.679   0.7194  -0.3163   2.9761
 FUF  O1    O  OH1   0  -0.657   2.2654   0.5055  -1.3050
 FUF  F2    F  F     0  -0.377  -0.1596  -0.1844  -2.5083
 FUF  O3    O  OH1   0  -0.671  -2.4537  -0.0688  -0.7635
 FUF  O4    O  OH1   0  -0.668  -1.2314   1.1173   1.4173
 FUF  O5    O  O2    0  -0.497   1.3624   0.1075   0.7309
 FUF  H1    H  HCH1  0   0.195   1.4292  -1.2971  -0.7694
 FUF  H2    H  HCH1  0   0.226  -0.1859   1.2826  -1.1206
 FUF  H3    H  HCH1  0   0.226  -1.0613  -1.5879  -0.5426
 FUF  H4    H  HCH1  0   0.233  -1.6898  -0.8944   1.6509
 FUF  H5    H  HCH1  0   0.223   0.5319  -1.6833   1.3446
 FUF  H6C1  H  HCH3  0   0.241   1.7222  -0.6568   3.2326
 FUF  H6C2  H  HCH3  0   0.236   0.6463   0.7463   3.2036
 FUF  H6C3  H  HCH3  0   0.233   0.0157  -0.8507   3.6140
 FUF  HA    H  HOH1  0   0.467   3.1154   0.0639  -1.2032
 FUF  HB    H  HOH1  0   0.459  -2.6014  -0.2759  -1.6917
 FUF  HC    H  HOH1  0   0.453  -2.1154   1.3476   1.1135

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
 FUF  C1  C2    single  1.522  0.020  1.522
 FUF  C1  O1    single  1.376  0.020  1.376
 FUF  C1  O5    single  1.405  0.020  1.405
 FUF  C1  H1    single  0.970  0.020  1.090
 FUF  C2  C3    single  1.519  0.020  1.519
 FUF  C2  F2    single  1.395  0.020  1.395
 FUF  C2  H2    single  0.970  0.020  1.090
 FUF  C3  C4    single  1.529  0.020  1.529
 FUF  C3  O3    single  1.406  0.020  1.406
 FUF  C3  H3    single  0.970  0.020  1.090
 FUF  C4  C5    single  1.525  0.020  1.525
 FUF  C4  O4    single  1.405  0.020  1.405
 FUF  C4  H4    single  0.970  0.020  1.090
 FUF  C5  C6    single  1.514  0.020  1.514
 FUF  C5  O5    single  1.418  0.020  1.418
 FUF  C5  H5    single  0.970  0.020  1.090
 FUF  C6  H6C1  single  0.970  0.020  1.090
 FUF  C6  H6C2  single  0.970  0.020  1.090
 FUF  C6  H6C3  single  0.970  0.020  1.090
 FUF  O1  HA    single  0.850  0.020  0.980
 FUF  O3  HB    single  0.850  0.020  0.980
 FUF  O4  HC    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
 FUF  H1    C1  O5    109.47  3.000
 FUF  H1    C1  O1    111.64  3.000
 FUF  O5    C1  O1    108.88  3.000
 FUF  H1    C1  C2    109.07  3.000
 FUF  O5    C1  C2    108.81  3.000
 FUF  O1    C1  C2    108.92  3.000
 FUF  H2    C2  F2    107.83  3.000
 FUF  H2    C2  C3    110.96  3.000
 FUF  F2    C2  C3    108.73  3.000
 FUF  H2    C2  C1    110.09  3.000
 FUF  F2    C2  C1    108.74  3.000
 FUF  C3    C2  C1    110.42  3.000
 FUF  H3    C3  O3    110.98  3.000
 FUF  H3    C3  C4    107.46  3.000
 FUF  O3    C3  C4    107.92  3.000
 FUF  H3    C3  C2    108.04  3.000
 FUF  O3    C3  C2    112.46  3.000
 FUF  C4    C3  C2    109.87  3.000
 FUF  H4    C4  O4    111.43  3.000
 FUF  H4    C4  C5    107.75  3.000
 FUF  O4    C4  C5    109.02  3.000
 FUF  H4    C4  C3    107.92  3.000
 FUF  O4    C4  C3    111.61  3.000
 FUF  C5    C4  C3    109.00  3.000
 FUF  H5    C5  O5    109.66  3.000
 FUF  H5    C5  C6    108.51  3.000
 FUF  O5    C5  C6    108.05  3.000
 FUF  H5    C5  C4    106.77  3.000
 FUF  O5    C5  C4    110.33  3.000
 FUF  C6    C5  C4    113.47  3.000
 FUF  H6C3  C6  H6C2  108.22  3.000
 FUF  H6C3  C6  H6C1  107.65  3.000
 FUF  H6C2  C6  H6C1  108.51  3.000
 FUF  H6C3  C6  C5    110.10  3.000
 FUF  H6C2  C6  C5    111.81  3.000
 FUF  H6C1  C6  C5    110.42  3.000
 FUF  HA    O1  C1    109.36  3.000
 FUF  HB    O3  C3    109.31  3.000
 FUF  HC    O4  C4    108.13  3.000
 FUF  C5    O5  C1    113.44  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
 FUF  chir_01  C1  C2  O1  O5  negativ
 FUF  chir_02  C2  F2  C3  C1  negativ
 FUF  chir_03  C3  O3  C2  C4  negativ
 FUF  chir_04  C4  O4  C5  C3  positiv
 FUF  chir_05  C5  O5  C4  C6  positiv

