# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 09:21:45 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: D-fructose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO
#
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
 FUD  FUD  'D-fructose               '  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_FUD
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
 FUD  C1   C  CH2   0  -0.255   2.4237   1.0365  -0.4256
 FUD  C2   C  C     0   0.352   1.9749  -0.3585  -0.0866
 FUD  C3   C  CH1   0  -0.074   0.5485  -0.7367  -0.4474
 FUD  C4   C  CH1   0  -0.057  -0.4381   0.2473   0.1888
 FUD  C5   C  CH1   0  -0.010  -1.8984  -0.0867  -0.1648
 FUD  C6   C  CH2   0  -0.159  -2.8316   0.9912   0.3644
 FUD  O1   O  OH1   0  -0.657   3.8133   1.1117  -0.3352
 FUD  O2   O  O     0  -0.390   2.7076  -1.1726   0.4225
 FUD  O3   O  OH1   0  -0.670   0.2638  -2.0351  -0.0151
 FUD  O4   O  OH1   0  -0.658  -0.2364   0.3069   1.5803
 FUD  O5   O  OH1   0  -0.659  -2.0549  -0.2832  -1.5503
 FUD  O6   O  OH1   0  -0.670  -4.1606   0.6011   0.1138
 FUD  H11  H  HCH2  0   0.243   2.0411   1.2903  -1.4240
 FUD  H12  H  HCH2  0   0.250   1.9203   1.7183   0.2757
 FUD  H3   H  HCH1  0   0.258   0.4747  -0.6598  -1.5420
 FUD  H4   H  HCH1  0   0.253  -0.2212   1.2510  -0.1947
 FUD  H5   H  HCH1  0   0.240  -2.1650  -1.0402   0.3039
 FUD  H61  H  HCH2  0   0.208  -2.6456   1.1329   1.4344
 FUD  H62  H  HCH2  0   0.192  -2.5879   1.9448  -0.1301
 FUD  HO1  H  HOH1  0   0.465   4.0702   2.0221  -0.5079
 FUD  HO3  H  HOH1  0   0.452   1.0882  -2.4231   0.3108
 FUD  HO4  H  HOH1  0   0.447  -0.3586  -0.5805   1.9381
 FUD  HO5  H  HOH1  0   0.446  -1.9044   0.5547  -2.0019
 FUD  HO6  H  HOH1  0   0.456  -4.7403   1.2891   0.4517

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
 FUD  C1  C2   single  1.504  0.020  1.504
 FUD  C1  O1   single  1.395  0.020  1.395
 FUD  C2  C3   single  1.519  0.020  1.519
 FUD  C2  O2   double  1.208  0.020  1.208
 FUD  C3  C4   single  1.532  0.020  1.532
 FUD  C3  O3   single  1.398  0.020  1.398
 FUD  C4  C5   single  1.539  0.020  1.539
 FUD  C4  O4   single  1.407  0.020  1.407
 FUD  C5  C6   single  1.521  0.020  1.521
 FUD  C5  O5   single  1.408  0.020  1.408
 FUD  C6  O6   single  1.408  0.020  1.408
 FUD  C1  H11  single  0.970  0.020  1.090
 FUD  C1  H12  single  0.970  0.020  1.090
 FUD  C3  H3   single  0.970  0.020  1.090
 FUD  C4  H4   single  0.970  0.020  1.090
 FUD  C5  H5   single  0.970  0.020  1.090
 FUD  C6  H61  single  0.970  0.020  1.090
 FUD  C6  H62  single  0.970  0.020  1.090
 FUD  O1  HO1  single  0.850  0.020  0.980
 FUD  O3  HO3  single  0.850  0.020  0.980
 FUD  O4  HO4  single  0.850  0.020  0.980
 FUD  O5  HO5  single  0.850  0.020  0.980
 FUD  O6  HO6  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
 FUD  H12  C1  H11  106.07  3.000
 FUD  H12  C1  O1   112.41  3.000
 FUD  H11  C1  O1   113.16  3.000
 FUD  H12  C1  C2   107.13  3.000
 FUD  H11  C1  C2   108.37  3.000
 FUD  O1   C1  C2   109.43  3.000
 FUD  O2   C2  C3   120.12  3.000
 FUD  O2   C2  C1   122.63  3.000
 FUD  C3   C2  C1   117.23  3.000
 FUD  H3   C3  O3   111.05  3.000
 FUD  H3   C3  C4   108.98  3.000
 FUD  O3   C3  C4   109.69  3.000
 FUD  H3   C3  C2   106.38  3.000
 FUD  O3   C3  C2   110.43  3.000
 FUD  C4   C3  C2   110.25  3.000
 FUD  H4   C4  O4   106.19  3.000
 FUD  H4   C4  C5   107.83  3.000
 FUD  O4   C4  C5   111.86  3.000
 FUD  H4   C4  C3   108.39  3.000
 FUD  O4   C4  C3   110.22  3.000
 FUD  C5   C4  C3   112.10  3.000
 FUD  H5   C5  O5   105.82  3.000
 FUD  H5   C5  C6   108.58  3.000
 FUD  O5   C5  C6   111.91  3.000
 FUD  H5   C5  C4   108.76  3.000
 FUD  O5   C5  C4   111.21  3.000
 FUD  C6   C5  C4   110.39  3.000
 FUD  H62  C6  H61  106.80  3.000
 FUD  H62  C6  O6   111.64  3.000
 FUD  H61  C6  O6   111.73  3.000
 FUD  H62  C6  C5   108.76  3.000
 FUD  H61  C6  C5   109.12  3.000
 FUD  O6   C6  C5   108.72  3.000
 FUD  HO1  O1  C1   107.79  3.000
 FUD  HO3  O3  C3   107.64  3.000
 FUD  HO4  O4  C4   108.04  3.000
 FUD  HO5  O5  C5   108.81  3.000
 FUD  HO6  O6  C6   107.97  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
 FUD  Var_01  O1  C1  C2  C3  -165.60  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
 FUD  chir_01  C3  C2  C4  O3  positiv
 FUD  chir_02  C4  O4  C3  C5  negativ
 FUD  chir_03  C5  O5  C4  C6  negativ

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
 FUD  plan-1  C1  0.020
 FUD  plan-1  C2  0.020
 FUD  plan-1  C3  0.020
 FUD  plan-1  O2  0.020

