# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 25 18:50:36 2022
#   Inital geometry file: a 55 line input string
#   Ligand name: alpha-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
 Z9N  Z9N  'alpha-D-fructofuranose   '  D-saccharide  24  12  .  2019-11-01  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_Z9N
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
 Z9N  O2   O  OH1   0  -0.657  17.0065   5.2527  -2.5987
 Z9N  C1   C  CH2   0  -0.172  15.7033   6.7986  -1.4148
 Z9N  O1   O  OH1   0  -0.659  14.5818   6.2555  -2.0588
 Z9N  C2   C  CT    0   0.471  16.9709   6.5898  -2.2453
 Z9N  O5   O  O2    0  -0.515  18.0621   6.9000  -1.3879
 Z9N  C3   C  CH1   0  -0.057  17.1475   7.5510  -3.4356
 Z9N  O3   O  OH1   0  -0.651  15.9397   7.8302  -4.0756
 Z9N  C4   C  CH1   0  -0.026  17.8431   8.7442  -2.8075
 Z9N  O4   O  OH1   0  -0.658  18.4814   9.5135  -3.7889
 Z9N  C5   C  CH1   0  -0.005  18.7811   8.0456  -1.8252
 Z9N  C6   C  CH2   0  -0.155  19.1671   8.9069  -0.6485
 Z9N  O6   O  OH1   0  -0.665  20.0706   8.2023   0.1680
 Z9N  HO2  H  HOH1  0   0.451  17.7447   5.0956  -3.1994
 Z9N  H11  H  HCH2  0   0.201  15.5884   7.8722  -1.2150
 Z9N  H12  H  HCH2  0   0.210  15.8796   6.3189  -0.4418
 Z9N  HO1  H  HOH1  0   0.453  13.8241   6.3855  -1.4819
 Z9N  H3   H  HCH1  0   0.229  17.8683   7.0895  -4.1341
 Z9N  HO3  H  HOH1  0   0.454  16.1214   8.4415  -4.7971
 Z9N  H4   H  HCH1  0   0.225  17.1044   9.3434  -2.2538
 Z9N  HO4  H  HOH1  0   0.458  18.6835  10.3802  -3.4243
 Z9N  H5   H  HCH1  0   0.221  19.6900   7.7371  -2.3621
 Z9N  H61  H  HCH2  0   0.199  19.6096   9.8337  -1.0403
 Z9N  H62  H  HCH2  0   0.196  18.2561   9.1920  -0.1041
 Z9N  HO6  H  HOH1  0   0.454  20.3063   8.7653   0.9108

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
 Z9N  O2   C2   single  1.383  0.020  1.383
 Z9N  C1   O1   single  1.403  0.020  1.403
 Z9N  C1   C2   single  1.530  0.020  1.530
 Z9N  C2   O5   single  1.422  0.020  1.422
 Z9N  C2   C3   single  1.540  0.020  1.540
 Z9N  O5   C5   single  1.421  0.020  1.421
 Z9N  C3   O3   single  1.395  0.020  1.395
 Z9N  C3   C4   single  1.517  0.020  1.517
 Z9N  C4   O4   single  1.401  0.020  1.401
 Z9N  C4   C5   single  1.527  0.020  1.527
 Z9N  C5   C6   single  1.508  0.020  1.508
 Z9N  C6   O6   single  1.407  0.020  1.407
 Z9N  C1   H11  single  0.970  0.020  1.090
 Z9N  C1   H12  single  0.970  0.020  1.090
 Z9N  O1   HO1  single  0.850  0.020  0.980
 Z9N  C3   H3   single  0.970  0.020  1.090
 Z9N  O3   HO3  single  0.850  0.020  0.980
 Z9N  C4   H4   single  0.970  0.020  1.090
 Z9N  O4   HO4  single  0.850  0.020  0.980
 Z9N  C5   H5   single  0.970  0.020  1.090
 Z9N  C6   H61  single  0.970  0.020  1.090
 Z9N  C6   H62  single  0.970  0.020  1.090
 Z9N  O6   HO6  single  0.850  0.020  0.980
 Z9N  HO2  O2   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
 Z9N  HO2  O2  C2   109.65  3.000
 Z9N  H12  C1  H11  106.40  3.000
 Z9N  H12  C1  C2   106.75  3.000
 Z9N  H11  C1  C2   108.60  3.000
 Z9N  H12  C1  O1   111.45  3.000
 Z9N  H11  C1  O1   112.24  3.000
 Z9N  C2   C1  O1   111.13  3.000
 Z9N  HO1  O1  C1   107.60  3.000
 Z9N  C3   C2  O5   104.00  3.000
 Z9N  C3   C2  C1   115.43  3.000
 Z9N  O5   C2  C1   106.18  3.000
 Z9N  C3   C2  O2   113.76  3.000
 Z9N  O5   C2  O2   110.19  3.000
 Z9N  C1   C2  O2   106.97  3.000
 Z9N  C5   O5  C2   112.24  3.000
 Z9N  H3   C3  C4   106.92  3.000
 Z9N  H3   C3  O3   111.00  3.000
 Z9N  C4   C3  O3   115.44  3.000
 Z9N  H3   C3  C2   107.62  3.000
 Z9N  C4   C3  C2   102.91  3.000
 Z9N  O3   C3  C2   112.35  3.000
 Z9N  HO3  O3  C3   107.90  3.000
 Z9N  H4   C4  C5   109.74  3.000
 Z9N  H4   C4  O4   111.05  3.000
 Z9N  C5   C4  O4   114.96  3.000
 Z9N  H4   C4  C3   109.18  3.000
 Z9N  C5   C4  C3   100.85  3.000
 Z9N  O4   C4  C3   110.53  3.000
 Z9N  HO4  O4  C4   108.97  3.000
 Z9N  H5   C5  C6   109.24  3.000
 Z9N  H5   C5  C4   108.77  3.000
 Z9N  C6   C5  C4   113.43  3.000
 Z9N  H5   C5  O5   110.01  3.000
 Z9N  C6   C5  O5   110.47  3.000
 Z9N  C4   C5  O5   104.82  3.000
 Z9N  H62  C6  H61  106.96  3.000
 Z9N  H62  C6  O6   112.01  3.000
 Z9N  H61  C6  O6   111.75  3.000
 Z9N  H62  C6  C5   108.81  3.000
 Z9N  H61  C6  C5   107.85  3.000
 Z9N  O6   C6  C5   109.33  3.000
 Z9N  HO6  O6  C6   108.22  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
 Z9N  chir_01  C2  C1  O5  C3  positiv
 Z9N  chir_02  C3  O3  C2  C4  positiv
 Z9N  chir_03  C4  O4  C5  C3  positiv
 Z9N  chir_04  C5  O5  C4  C6  negativ

