# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 23:16:31 2022
#   Inital geometry file: a 55 line input string
#   Ligand name: beta-D-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
 FRU  FRU  'beta-D-fructofuranose    '  D-saccharide  24  12  .  2019-10-31  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_FRU
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
 FRU  C1   C  CH2   0  -0.188  -6.7399  19.9132  85.8106
 FRU  C2   C  CT    0   0.464  -7.0648  18.7439  84.8890
 FRU  C3   C  CH1   0  -0.056  -7.3863  17.4406  85.6456
 FRU  C4   C  CH1   0  -0.030  -6.8458  16.3696  84.7138
 FRU  C5   C  CH1   0   0.004  -5.5873  17.0588  84.1890
 FRU  C6   C  CH2   0  -0.154  -5.1390  16.5471  82.8426
 FRU  O1   O  OH1   0  -0.662  -5.5862  19.6055  86.5504
 FRU  O2   O  OH1   0  -0.656  -8.1037  19.1889  84.0824
 FRU  O3   O  OH1   0  -0.657  -8.7527  17.3663  85.9339
 FRU  O4   O  OH1   0  -0.658  -6.6198  15.1763  85.4120
 FRU  O5   O  O2    0  -0.508  -5.9290  18.4349  84.1092
 FRU  O6   O  OH1   0  -0.665  -3.9330  17.1759  82.4828
 FRU  H11  H  HCH2  0   0.210  -6.6013  20.8166  85.2005
 FRU  H12  H  HCH2  0   0.214  -7.6075  20.0899  86.4571
 FRU  H3   H  HCH1  0   0.233  -6.7789  17.4159  86.5615
 FRU  H4   H  HCH1  0   0.219  -7.5555  16.2142  83.8856
 FRU  H5   H  HCH1  0   0.219  -4.7778  16.9146  84.9192
 FRU  H61  H  HCH2  0   0.197  -5.0197  15.4571  82.9201
 FRU  H62  H  HCH2  0   0.197  -5.9358  16.7311  82.1090
 FRU  HO1  H  HOH1  0   0.458  -5.5725  20.1596  87.3350
 FRU  HO2  H  HOH1  0   0.452  -8.5502  18.4464  83.6597
 FRU  HO3  H  HOH1  0   0.457  -8.9029  16.5812  86.4699
 FRU  HO4  H  HOH1  0   0.457  -6.4885  14.4633  84.7797
 FRU  HO6  H  HOH1  0   0.454  -3.6677  16.8451  81.6200

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
 FRU  C1  C2   single  1.524  0.020  1.524
 FRU  C1  O1   single  1.405  0.020  1.405
 FRU  C1  H11  single  0.970  0.020  1.090
 FRU  C1  H12  single  0.970  0.020  1.090
 FRU  C2  C3   single  1.541  0.020  1.541
 FRU  C2  O2   single  1.388  0.020  1.388
 FRU  C2  O5   single  1.412  0.020  1.412
 FRU  C3  C4   single  1.519  0.020  1.519
 FRU  C3  O3   single  1.398  0.020  1.398
 FRU  C3  H3   single  0.970  0.020  1.090
 FRU  C4  C5   single  1.528  0.020  1.528
 FRU  C4  O4   single  1.401  0.020  1.401
 FRU  C4  H4   single  0.970  0.020  1.090
 FRU  C5  C6   single  1.509  0.020  1.509
 FRU  C5  O5   single  1.420  0.020  1.420
 FRU  C5  H5   single  0.970  0.020  1.090
 FRU  C6  O6   single  1.407  0.020  1.407
 FRU  C6  H61  single  0.970  0.020  1.090
 FRU  C6  H62  single  0.970  0.020  1.090
 FRU  O1  HO1  single  0.850  0.020  0.980
 FRU  O2  HO2  single  0.850  0.020  0.980
 FRU  O3  HO3  single  0.850  0.020  0.980
 FRU  O4  HO4  single  0.850  0.020  0.980
 FRU  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
 FRU  H12  C1  H11  107.14  3.000
 FRU  H12  C1  O1   112.01  3.000
 FRU  H11  C1  O1   111.65  3.000
 FRU  H12  C1  C2   108.15  3.000
 FRU  H11  C1  C2   108.78  3.000
 FRU  O1   C1  C2   109.00  3.000
 FRU  O5   C2  O2   110.56  3.000
 FRU  O5   C2  C3   104.71  3.000
 FRU  O2   C2  C3   113.59  3.000
 FRU  O5   C2  C1   109.29  3.000
 FRU  O2   C2  C1   105.36  3.000
 FRU  C3   C2  C1   113.36  3.000
 FRU  H3   C3  O3   111.53  3.000
 FRU  H3   C3  C4   107.37  3.000
 FRU  O3   C3  C4   115.89  3.000
 FRU  H3   C3  C2   108.23  3.000
 FRU  O3   C3  C2   110.49  3.000
 FRU  C4   C3  C2   102.76  3.000
 FRU  H4   C4  O4   111.01  3.000
 FRU  H4   C4  C5   109.64  3.000
 FRU  O4   C4  C5   115.00  3.000
 FRU  H4   C4  C3   109.35  3.000
 FRU  O4   C4  C3   110.62  3.000
 FRU  C5   C4  C3   100.70  3.000
 FRU  H5   C5  O5   109.97  3.000
 FRU  H5   C5  C6   109.23  3.000
 FRU  O5   C5  C6   110.49  3.000
 FRU  H5   C5  C4   108.62  3.000
 FRU  O5   C5  C4   104.97  3.000
 FRU  C6   C5  C4   113.47  3.000
 FRU  H62  C6  H61  106.97  3.000
 FRU  H62  C6  O6   112.09  3.000
 FRU  H61  C6  O6   111.61  3.000
 FRU  H62  C6  C5   108.88  3.000
 FRU  H61  C6  C5   107.80  3.000
 FRU  O6   C6  C5   109.35  3.000
 FRU  HO1  O1  C1   108.39  3.000
 FRU  HO2  O2  C2   110.76  3.000
 FRU  HO3  O3  C3   108.10  3.000
 FRU  HO4  O4  C4   109.01  3.000
 FRU  C5   O5  C2   112.00  3.000
 FRU  HO6  O6  C6   108.20  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
 FRU  chir_01  C2  C3  O2  O5  positiv
 FRU  chir_02  C3  O3  C4  C2  negativ
 FRU  chir_03  C4  O4  C5  C3  positiv
 FRU  chir_04  C5  O5  C4  C6  negativ

