# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 04:49:51 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: beta-D-fructopyranose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@@]1(O)OC[C@@H](O)[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
 BDF  BDF  'beta-D-fructopyranose    '  D-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_BDF
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
 BDF  C1   C  CH2   0  -0.180   0.3360   0.8573   2.1634
 BDF  C2   C  CT    0   0.434   0.0634  -0.0705   0.9801
 BDF  C3   C  CH1   0   0.023   0.9136   0.3274  -0.2352
 BDF  C4   C  CH1   0   0.005   0.4714  -0.4417  -1.4779
 BDF  C5   C  CH1   0  -0.016  -1.0248  -0.2640  -1.7143
 BDF  C6   C  CH2   0  -0.237  -1.7548  -0.6588  -0.4398
 BDF  O1   O  OH1   0  -0.675  -0.3417   0.3532   3.2936
 BDF  O2   O  OH1   0  -0.674   0.3649  -1.3874   1.3076
 BDF  O3   O  OH1   0  -0.674   2.2641   0.0840   0.0684
 BDF  O4   O  OH1   0  -0.674   1.2592   0.0206  -2.5494
 BDF  O5   O  OH1   0  -0.669  -1.2614   1.0759  -2.0764
 BDF  O6   O  O2    0  -0.504  -1.3015   0.0880   0.6715
 BDF  H11  H  HCH2  0   0.208  -0.0006   1.8703   1.9138
 BDF  H12  H  HCH2  0   0.230   1.4148   0.9030   2.3302
 BDF  H3   H  HCH1  0   0.221   0.7401   1.3995  -0.4096
 BDF  H4   H  HCH1  0   0.224   0.6456  -1.5122  -1.3016
 BDF  H5   H  HCH1  0   0.222  -1.3455  -0.9529  -2.5112
 BDF  H61  H  HCH2  0   0.217  -1.6454  -1.7368  -0.2750
 BDF  H62  H  HCH2  0   0.248  -2.8247  -0.4572  -0.5323
 BDF  HO1  H  HOH1  0   0.465   0.2172   0.4738   4.0651
 BDF  HO2  H  HOH1  0   0.448   0.0329  -1.5518   2.2006
 BDF  HO3  H  HOH1  0   0.452   2.7910   0.3961  -0.6741
 BDF  HO4  H  HOH1  0   0.455   1.1626  -0.5884  -3.2878
 BDF  HO5  H  HOH1  0   0.452  -2.2084   1.1924  -2.2011

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
 BDF  C1  C2   single  1.528  0.020  1.528
 BDF  C1  O1   single  1.411  0.020  1.411
 BDF  C1  H11  single  0.970  0.020  1.090
 BDF  C1  H12  single  0.970  0.020  1.090
 BDF  C2  C3   single  1.536  0.020  1.536
 BDF  C2  O2   single  1.390  0.020  1.390
 BDF  C2  O6   single  1.408  0.020  1.408
 BDF  C3  C4   single  1.527  0.020  1.527
 BDF  C3  O3   single  1.405  0.020  1.405
 BDF  C3  H3   single  0.970  0.020  1.090
 BDF  C4  C5   single  1.525  0.020  1.525
 BDF  C4  O4   single  1.408  0.020  1.408
 BDF  C4  H4   single  0.970  0.020  1.090
 BDF  C5  C6   single  1.521  0.020  1.521
 BDF  C5  O5   single  1.408  0.020  1.408
 BDF  C5  H5   single  0.970  0.020  1.090
 BDF  C6  O6   single  1.414  0.020  1.414
 BDF  C6  H61  single  0.970  0.020  1.090
 BDF  C6  H62  single  0.970  0.020  1.090
 BDF  O1  HO1  single  0.850  0.020  0.980
 BDF  O2  HO2  single  0.850  0.020  0.980
 BDF  O3  HO3  single  0.850  0.020  0.980
 BDF  O4  HO4  single  0.850  0.020  0.980
 BDF  O5  HO5  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
 BDF  H12  C1  H11  107.41  3.000
 BDF  H12  C1  O1   111.53  3.000
 BDF  H11  C1  O1   111.41  3.000
 BDF  H12  C1  C2   108.65  3.000
 BDF  H11  C1  C2   109.26  3.000
 BDF  O1   C1  C2   108.52  3.000
 BDF  O6   C2  O2   111.62  3.000
 BDF  O6   C2  C3   109.51  3.000
 BDF  O2   C2  C3   108.17  3.000
 BDF  O6   C2  C1   105.92  3.000
 BDF  O2   C2  C1   110.73  3.000
 BDF  C3   C2  C1   110.90  3.000
 BDF  H3   C3  O3   110.77  3.000
 BDF  H3   C3  C4   108.43  3.000
 BDF  O3   C3  C4   111.52  3.000
 BDF  H3   C3  C2   106.90  3.000
 BDF  O3   C3  C2   108.43  3.000
 BDF  C4   C3  C2   110.69  3.000
 BDF  H4   C4  O4   110.69  3.000
 BDF  H4   C4  C5   107.09  3.000
 BDF  O4   C4  C5   113.12  3.000
 BDF  H4   C4  C3   108.32  3.000
 BDF  O4   C4  C3   106.97  3.000
 BDF  C5   C4  C3   110.59  3.000
 BDF  H5   C5  O5   111.12  3.000
 BDF  H5   C5  C6   107.71  3.000
 BDF  O5   C5  C6   112.45  3.000
 BDF  H5   C5  C4   108.97  3.000
 BDF  O5   C5  C4   108.40  3.000
 BDF  C6   C5  C4   108.10  3.000
 BDF  H62  C6  H61  106.97  3.000
 BDF  H62  C6  O6   106.44  3.000
 BDF  H61  C6  O6   111.68  3.000
 BDF  H62  C6  C5   110.56  3.000
 BDF  H61  C6  C5   109.47  3.000
 BDF  O6   C6  C5   111.58  3.000
 BDF  HO1  O1  C1   108.61  3.000
 BDF  HO2  O2  C2   107.71  3.000
 BDF  HO3  O3  C3   107.65  3.000
 BDF  HO4  O4  C4   108.67  3.000
 BDF  HO5  O5  C5   108.29  3.000
 BDF  C6   O6  C2   115.06  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
 BDF  Var_01  C5  C6  O6  C2  -61.02  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
 BDF  chir_01  C2  C3  O2  O6  positiv
 BDF  chir_02  C3  O3  C2  C4  positiv
 BDF  chir_03  C4  O4  C3  C5  negativ
 BDF  chir_04  C5  O5  C4  C6  negativ

