# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 13:34:29 2022
#   Inital geometry file: a 55 line input string
#   Ligand name: beta-D-gulopyranose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H]1O[C@@H](O)[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
 GL0  GL0  'beta-D-gulopyranose      '  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 PERFECT
;

data_comp_GL0
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
 GL0  O2   O  OH1   0  -0.666  18.2625  10.3018   -8.8937
 GL0  C1   C  CH1   0   0.281  18.7256   9.7297  -11.1484
 GL0  C2   C  CH1   0   0.014  18.4490   9.2010   -9.7448
 GL0  C3   C  CH1   0  -0.052  19.5942   8.2928   -9.2878
 GL0  C4   C  CH1   0  -0.019  19.8555   7.1967  -10.3311
 GL0  C5   C  CH1   0   0.008  20.0461   7.8476  -11.7020
 GL0  C6   C  CH2   0  -0.167  20.2403   6.8365  -12.8111
 GL0  O1   O  OH1   0  -0.656  17.6199  10.4321  -11.5814
 GL0  O4   O  OH1   0  -0.671  18.7630   6.3066  -10.2944
 GL0  O5   O  O2    0  -0.501  18.9254   8.6439  -12.0232
 GL0  O6   O  OH1   0  -0.664  20.5882   7.5196  -13.9918
 GL0  HO2  H  HOH1  0   0.450  18.0050   9.9762   -8.0252
 GL0  H1   H  HCH1  0   0.185  19.6293  10.3622  -11.1406
 GL0  H2   H  HCH1  0   0.219  17.5418   8.5820   -9.8013
 GL0  H4   H  HCH1  0   0.232  20.7892   6.6831  -10.0591
 GL0  H5   H  HCH1  0   0.214  20.9546   8.4679  -11.6479
 GL0  H61  H  HCH2  0   0.202  21.0281   6.1371  -12.4991
 GL0  H62  H  HCH2  0   0.198  19.3215   6.2502  -12.9415
 GL0  HO4  H  HOH1  0   0.457  19.0340   5.4572  -10.6543
 GL0  HO6  H  HOH1  0   0.453  20.6892   6.8707  -14.6940
 GL0  H3   H  HCH1  0   0.234  19.3021   7.8080   -8.3440
 GL0  O3   O  OH1   0  -0.661  20.7395   9.0907   -9.1093
 GL0  HO3  H  HOH1  0   0.453  21.4326   8.5485   -8.7198
 GL0  HO1  H  HOH1  0   0.458  17.8612  10.9604  -12.3495

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
 GL0  O2  C2   single  1.404  0.020  1.404
 GL0  O2  HO2  single  0.850  0.020  0.980
 GL0  C1  C2   single  1.525  0.020  1.525
 GL0  C1  O1   single  1.380  0.020  1.380
 GL0  C1  O5   single  1.409  0.020  1.409
 GL0  C1  H1   single  0.970  0.020  1.090
 GL0  C2  C3   single  1.531  0.020  1.531
 GL0  C2  H2   single  0.970  0.020  1.090
 GL0  C3  C4   single  1.536  0.020  1.536
 GL0  C3  H3   single  0.970  0.020  1.090
 GL0  C3  O3   single  1.407  0.020  1.407
 GL0  C4  C5   single  1.529  0.020  1.529
 GL0  C4  O4   single  1.410  0.020  1.410
 GL0  C4  H4   single  0.970  0.020  1.090
 GL0  C5  C6   single  1.513  0.020  1.513
 GL0  C5  O5   single  1.412  0.020  1.412
 GL0  C5  H5   single  0.970  0.020  1.090
 GL0  C6  O6   single  1.408  0.020  1.408
 GL0  C6  H61  single  0.970  0.020  1.090
 GL0  C6  H62  single  0.970  0.020  1.090
 GL0  O4  HO4  single  0.850  0.020  0.980
 GL0  O6  HO6  single  0.850  0.020  0.980
 GL0  O3  HO3  single  0.850  0.020  0.980
 GL0  O1  HO1  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
 GL0  HO2  O2  C2   108.50  3.000
 GL0  H1   C1  O5   109.28  3.000
 GL0  H1   C1  O1   111.53  3.000
 GL0  O5   C1  O1   108.13  3.000
 GL0  H1   C1  C2   109.92  3.000
 GL0  O5   C1  C2   109.28  3.000
 GL0  O1   C1  C2   108.66  3.000
 GL0  H2   C2  C3   107.36  3.000
 GL0  H2   C2  C1   107.31  3.000
 GL0  C3   C2  C1   110.16  3.000
 GL0  H2   C2  O2   111.28  3.000
 GL0  C3   C2  O2   112.54  3.000
 GL0  C1   C2  O2   108.08  3.000
 GL0  O3   C3  H3   110.92  3.000
 GL0  O3   C3  C4   110.63  3.000
 GL0  H3   C3  C4   108.27  3.000
 GL0  O3   C3  C2   108.07  3.000
 GL0  H3   C3  C2   108.58  3.000
 GL0  C4   C3  C2   110.35  3.000
 GL0  H4   C4  O4   110.89  3.000
 GL0  H4   C4  C5   108.34  3.000
 GL0  O4   C4  C5   112.87  3.000
 GL0  H4   C4  C3   108.04  3.000
 GL0  O4   C4  C3   107.53  3.000
 GL0  C5   C4  C3   109.05  3.000
 GL0  H5   C5  O5   110.38  3.000
 GL0  H5   C5  C6   107.85  3.000
 GL0  O5   C5  C6   108.17  3.000
 GL0  H5   C5  C4   107.37  3.000
 GL0  O5   C5  C4   110.18  3.000
 GL0  C6   C5  C4   112.87  3.000
 GL0  H62  C6  H61  107.10  3.000
 GL0  H62  C6  O6   111.49  3.000
 GL0  H61  C6  O6   111.70  3.000
 GL0  H62  C6  C5   109.67  3.000
 GL0  H61  C6  C5   108.01  3.000
 GL0  O6   C6  C5   108.80  3.000
 GL0  HO1  O1  C1   109.20  3.000
 GL0  HO4  O4  C4   109.25  3.000
 GL0  C5   O5  C1   113.96  3.000
 GL0  HO6  O6  C6   108.12  3.000
 GL0  HO3  O3  C3   108.54  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
 GL0  chir_01  C1  C2  O1  O5  positiv
 GL0  chir_02  C2  O2  C1  C3  negativ
 GL0  chir_03  C3  O3  C2  C4  negativ
 GL0  chir_04  C4  O4  C5  C3  negativ
 GL0  chir_05  C5  O5  C4  C6  negativ

