# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 11:14:45 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: beta-L-fructofuranose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@@H]1O[C@@](O)(CO)[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
 LFR  LFR  'beta-L-fructofuranose    '  L-saccharide  24  12  .  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_LFR
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
 LFR  C1    C  CH2   0  -0.181  -2.1636   0.6616  -0.8326
 LFR  C2    C  CT    0   0.441  -0.9487   0.1920  -0.0446
 LFR  C3    C  CH1   0  -0.012  -0.5337  -1.2388  -0.3812
 LFR  C4    C  CH1   0  -0.038   0.9368  -1.2335   0.0064
 LFR  C5    C  CH1   0  -0.002   1.3611   0.1816  -0.4033
 LFR  C6    C  CH2   0  -0.153   2.3919   0.7705   0.5297
 LFR  O1    O  OH1   0  -0.675  -2.5330   1.9398  -0.3665
 LFR  O2    O  OH1   0  -0.670  -1.1848   0.2745   1.3228
 LFR  O3    O  OH1   0  -0.660  -1.3305  -2.1749   0.2809
 LFR  O4    O  OH1   0  -0.664   1.6262  -2.2640  -0.6499
 LFR  O5    O  O2    0  -0.515   0.1695   0.9652  -0.4191
 LFR  O6    O  OH1   0  -0.670   2.8006   2.0256   0.0431
 LFR  H1C1  H  HCH2  0   0.208  -1.9215   0.6733  -1.9016
 LFR  H1C2  H  HCH2  0   0.224  -2.9667  -0.0689  -0.6873
 LFR  H3    H  HCH1  0   0.233  -0.5982  -1.3625  -1.4732
 LFR  H4    H  HCH1  0   0.226   1.0123  -1.3463   1.0975
 LFR  H5    H  HCH1  0   0.229   1.7680   0.1499  -1.4223
 LFR  H6C1  H  HCH2  0   0.197   3.2326   0.0655   0.5910
 LFR  H6C2  H  HCH2  0   0.198   1.9600   0.8405   1.5374
 LFR  H1    H  HOH1  0   0.466  -3.4837   2.0413  -0.4606
 LFR  H2    H  HOH1  0   0.449  -1.6709   1.0928   1.4902
 LFR  HA    H  HOH1  0   0.458  -1.1923  -3.0317  -0.1332
 LFR  HB    H  HOH1  0   0.458   2.4790  -2.3896  -0.2233
 LFR  H6    H  HOH1  0   0.456   3.4638   2.3785   0.6429

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
 LFR  C1  C2    single  1.522  0.020  1.522
 LFR  C1  O1    single  1.410  0.020  1.410
 LFR  C1  H1C1  single  0.970  0.020  1.090
 LFR  C1  H1C2  single  0.970  0.020  1.090
 LFR  C2  C3    single  1.527  0.020  1.527
 LFR  C2  O2    single  1.390  0.020  1.390
 LFR  C2  O5    single  1.410  0.020  1.410
 LFR  C3  C4    single  1.521  0.020  1.521
 LFR  C3  O3    single  1.396  0.020  1.396
 LFR  C3  H3    single  0.970  0.020  1.090
 LFR  C4  C5    single  1.533  0.020  1.533
 LFR  C4  O4    single  1.403  0.020  1.403
 LFR  C4  H4    single  0.970  0.020  1.090
 LFR  C5  C6    single  1.510  0.020  1.510
 LFR  C5  O5    single  1.426  0.020  1.426
 LFR  C5  H5    single  0.970  0.020  1.090
 LFR  C6  O6    single  1.407  0.020  1.407
 LFR  C6  H6C1  single  0.970  0.020  1.090
 LFR  C6  H6C2  single  0.970  0.020  1.090
 LFR  O1  H1    single  0.850  0.020  0.980
 LFR  O2  H2    single  0.850  0.020  0.980
 LFR  O3  HA    single  0.850  0.020  0.980
 LFR  O4  HB    single  0.850  0.020  0.980
 LFR  O6  H6    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
 LFR  H1C2  C1  H1C1  107.37  3.000
 LFR  H1C2  C1  O1    111.64  3.000
 LFR  H1C1  C1  O1    111.76  3.000
 LFR  H1C2  C1  C2    108.10  3.000
 LFR  H1C1  C1  C2    109.38  3.000
 LFR  O1    C1  C2    108.52  3.000
 LFR  O5    C2  O2    111.31  3.000
 LFR  O5    C2  C3    103.87  3.000
 LFR  O2    C2  C3    108.58  3.000
 LFR  O5    C2  C1    109.04  3.000
 LFR  O2    C2  C1    110.81  3.000
 LFR  C3    C2  C1    113.06  3.000
 LFR  H3    C3  O3    111.20  3.000
 LFR  H3    C3  C4    108.05  3.000
 LFR  O3    C3  C4    115.67  3.000
 LFR  H3    C3  C2    107.94  3.000
 LFR  O3    C3  C2    111.63  3.000
 LFR  C4    C3  C2    101.73  3.000
 LFR  H4    C4  O4    110.80  3.000
 LFR  H4    C4  C5    109.93  3.000
 LFR  O4    C4  C5    114.65  3.000
 LFR  H4    C4  C3    108.60  3.000
 LFR  O4    C4  C3    110.70  3.000
 LFR  C5    C4  C3    101.69  3.000
 LFR  H5    C5  O5    108.38  3.000
 LFR  H5    C5  C6    109.38  3.000
 LFR  O5    C5  C6    111.28  3.000
 LFR  H5    C5  C4    108.91  3.000
 LFR  O5    C5  C4    106.19  3.000
 LFR  C6    C5  C4    112.57  3.000
 LFR  H6C2  C6  H6C1  106.89  3.000
 LFR  H6C2  C6  O6    112.01  3.000
 LFR  H6C1  C6  O6    111.67  3.000
 LFR  H6C2  C6  C5    108.86  3.000
 LFR  H6C1  C6  C5    107.85  3.000
 LFR  O6    C6  C5    109.43  3.000
 LFR  H1    O1  C1    108.82  3.000
 LFR  H2    O2  C2    107.82  3.000
 LFR  HA    O3  C3    108.13  3.000
 LFR  HB    O4  C4    108.92  3.000
 LFR  C5    O5  C2    110.99  3.000
 LFR  H6    O6  C6    108.19  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
 LFR  chir_01  C2  C3  O2  O5  negativ
 LFR  chir_02  C3  O3  C4  C2  positiv
 LFR  chir_03  C4  O4  C5  C3  negativ
 LFR  chir_04  C5  O5  C4  C6  positiv

