# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 06:01:35 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: D-fructosuronic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@H]([C@H](O)C(O)=O)[C@H](O)C(=O)C=O
#
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
 FIX  FIX  'D-fructosuronic acid     '  D-saccharide  20  13  .  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_FIX
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
 FIX  O1A  O  OC    -1  -0.664  -2.5695  -1.1438  -0.9804
 FIX  C1   C  C      0   0.355  -2.6054  -0.4192   0.0418
 FIX  O1B  O  O      0  -0.505  -3.4287  -0.4665   0.9696
 FIX  C2   C  CH1    0  -0.081  -1.4978   0.6476   0.1726
 FIX  O2   O  OH1    0  -0.653  -1.5708   1.2759   1.4191
 FIX  C3   C  CH1    0  -0.024  -0.1248  -0.0147  -0.0279
 FIX  O3   O  OH1    0  -0.595  -0.0238  -0.5942  -1.3020
 FIX  C4   C  CH1    0  -0.114   1.0226   1.0003   0.0915
 FIX  O4   O  OH1    0  -0.675   0.9086   2.0626  -0.8007
 FIX  C5   C  C      0   0.326   2.3198   0.2492  -0.0918
 FIX  O5   O  O      0  -0.327   3.0663   0.4030  -1.0206
 FIX  C6   C  C1     0   0.089   2.6810  -0.7686   1.0000
 FIX  O6   O  O      0  -0.347   3.6330  -1.4860   0.8727
 FIX  H2   H  HCH1   0   0.221  -1.6408   1.3786  -0.6366
 FIX  HO2  H  HOH1   0   0.451  -2.3243   0.8409   1.8535
 FIX  H3   H  HCH1   0   0.171  -0.0027  -0.7664   0.7704
 FIX  HO3  H  HOH1   0   0.429  -0.9226  -0.9553  -1.4801
 FIX  H4   H  HCH1   0   0.292   1.0128   1.4122   1.1077
 FIX  HO4  H  HOH1   0   0.441   0.8139   1.7018  -1.6902
 FIX  H6   H  H      0   0.208   2.0431  -0.7921   1.8982

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
 FIX  C1   O1A  deloc   1.253  0.020  1.253
 FIX  C1   C2   single  1.543  0.020  1.543
 FIX  O1B  C1   deloc   1.241  0.020  1.241
 FIX  C2   O2   single  1.398  0.020  1.398
 FIX  C2   H2   single  0.970  0.020  1.090
 FIX  O2   HO2  single  0.850  0.020  0.980
 FIX  C3   C2   single  1.538  0.020  1.538
 FIX  C3   C4   single  1.537  0.020  1.537
 FIX  C3   H3   single  0.970  0.020  1.090
 FIX  O3   C3   single  1.403  0.020  1.403
 FIX  O3   HO3  single  0.850  0.020  0.980
 FIX  C4   C5   single  1.510  0.020  1.510
 FIX  C4   H4   single  0.970  0.020  1.090
 FIX  O4   C4   single  1.392  0.020  1.392
 FIX  O4   HO4  single  0.850  0.020  0.980
 FIX  C5   O5   double  1.201  0.020  1.201
 FIX  C5   C6   single  1.536  0.020  1.536
 FIX  C6   O6   double  1.199  0.020  1.199
 FIX  C6   H6   single  0.930  0.020  1.080

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
 FIX  C2   C1  O1B  116.04  3.000
 FIX  O1B  C1  O1A  127.34  3.000
 FIX  C2   C1  O1A  116.63  3.000
 FIX  H2   C2  C3   107.84  3.000
 FIX  C3   C2  O2   110.89  3.000
 FIX  H2   C2  O2   110.53  3.000
 FIX  C3   C2  C1   109.39  3.000
 FIX  H2   C2  C1   107.68  3.000
 FIX  O2   C2  C1   110.42  3.000
 FIX  HO2  O2  C2   103.76  3.000
 FIX  H3   C3  C4   108.13  3.000
 FIX  H3   C3  O3   111.57  3.000
 FIX  C4   C3  O3   106.83  3.000
 FIX  O3   C3  C2   111.13  3.000
 FIX  H3   C3  C2   107.34  3.000
 FIX  C4   C3  C2   111.85  3.000
 FIX  HO3  O3  C3   104.47  3.000
 FIX  H4   C4  C5   107.88  3.000
 FIX  H4   C4  O4   107.85  3.000
 FIX  C5   C4  O4   111.85  3.000
 FIX  O4   C4  C3   113.16  3.000
 FIX  H4   C4  C3   108.26  3.000
 FIX  C5   C4  C3   107.67  3.000
 FIX  HO4  O4  C4   108.28  3.000
 FIX  C6   C5  O5   119.23  3.000
 FIX  C6   C5  C4   116.45  3.000
 FIX  O5   C5  C4   124.32  3.000
 FIX  H6   C6  O6   122.24  3.000
 FIX  H6   C6  C5   117.23  3.000
 FIX  O6   C6  C5   120.52  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
 FIX  Var_01  O6  C6  C5  C4  173.60  30.0  2

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
 FIX  chir_01  C2  C1  O2  C3  negativ
 FIX  chir_02  C3  O3  C2  C4  positiv
 FIX  chir_03  C4  O4  C3  C5  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
 FIX  plan-1  C4   0.020
 FIX  plan-1  C5   0.020
 FIX  plan-1  O5   0.020
 FIX  plan-1  C6   0.020
 FIX  plan-2  O1A  0.020
 FIX  plan-2  C1   0.020
 FIX  plan-2  O1B  0.020
 FIX  plan-2  C2   0.020
 FIX  plan-3  C5   0.020
 FIX  plan-3  C6   0.020
 FIX  plan-3  O6   0.020
 FIX  plan-3  H6   0.020

