# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jul 20 20:50:47 2021
#   Inital geometry file: a 55 line input string
#   Ligand name: alpha-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
 4GL  4GL  'alpha-D-gulopyranose     '  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 OK
;

data_comp_4GL
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
 4GL  C1   C  CH1   0   0.277  23.0807  -91.2539  -81.4217
 4GL  O1   O  OH1   0  -0.663  23.8940  -92.2433  -81.9410
 4GL  C2   C  CH1   0  -0.038  21.6385  -91.5537  -81.8014
 4GL  O2   O  OH1   0  -0.673  21.5653  -91.7401  -83.1926
 4GL  C3   C  CH1   0  -0.008  20.7554  -90.4008  -81.3331
 4GL  O3   O  OH1   0  -0.678  19.4442  -90.6756  -81.7754
 4GL  C4   C  CH1   0   0.003  21.2727  -89.0845  -81.8982
 4GL  O4   O  OH1   0  -0.672  20.4736  -88.0474  -81.3780
 4GL  C5   C  CH1   0  -0.057  22.7703  -88.8700  -81.6046
 4GL  O5   O  O2    0  -0.504  23.5101  -90.0228  -81.9663
 4GL  C6   C  CH2   0  -0.162  23.1138  -88.3297  -80.2260
 4GL  O6   O  OH1   0  -0.664  22.6189  -89.1447  -79.1889
 4GL  H1   H  HCH1  0   0.204  23.1437  -91.2249  -80.3263
 4GL  HO1  H  HOH1  0   0.461  24.7365  -92.2296  -81.4756
 4GL  H2   H  HCH1  0   0.230  21.3341  -92.4642  -81.2625
 4GL  HO2  H  HOH1  0   0.450  20.6334  -91.7824  -83.4325
 4GL  H3   H  HCH1  0   0.227  20.7932  -90.3618  -80.2377
 4GL  HO3  H  HOH1  0   0.453  18.8905  -89.9135  -81.5760
 4GL  H4   H  HCH1  0   0.229  21.1668  -89.1358  -82.9901
 4GL  HO4  H  HOH1  0   0.458  20.5781  -87.2685  -81.9328
 4GL  H5   H  HCH1  0   0.253  23.1234  -88.0918  -82.2907
 4GL  H61  H  HCH2  0   0.213  24.2069  -88.2404  -80.1764
 4GL  H62  H  HCH2  0   0.203  22.7179  -87.3090  -80.1585
 4GL  HO6  H  HOH1  0   0.459  22.9244  -88.7832  -78.3516

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
 4GL  O5  C1   single  1.413  0.020  1.413
 4GL  O1  C1   single  1.382  0.020  1.382
 4GL  C2  C1   single  1.521  0.020  1.521
 4GL  C1  H1   single  0.970  0.020  1.090
 4GL  O1  HO1  single  0.850  0.020  0.980
 4GL  O2  C2   single  1.406  0.020  1.406
 4GL  C2  C3   single  1.526  0.020  1.526
 4GL  C2  H2   single  0.970  0.020  1.090
 4GL  O2  HO2  single  0.850  0.020  0.980
 4GL  O3  C3   single  1.411  0.020  1.411
 4GL  C4  C3   single  1.523  0.020  1.523
 4GL  C3  H3   single  0.970  0.020  1.090
 4GL  O3  HO3  single  0.850  0.020  0.980
 4GL  C4  C5   single  1.541  0.020  1.541
 4GL  C4  O4   single  1.409  0.020  1.409
 4GL  C4  H4   single  0.970  0.020  1.090
 4GL  O4  HO4  single  0.850  0.020  0.980
 4GL  O5  C5   single  1.417  0.020  1.417
 4GL  C5  C6   single  1.520  0.020  1.520
 4GL  C5  H5   single  0.970  0.020  1.090
 4GL  C6  O6   single  1.409  0.020  1.409
 4GL  C6  H61  single  0.970  0.020  1.090
 4GL  C6  H62  single  0.970  0.020  1.090
 4GL  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
 4GL  H1   C1  O5   110.13  3.000
 4GL  H1   C1  C2   107.98  3.000
 4GL  O5   C1  C2   111.32  3.000
 4GL  H1   C1  O1   111.11  3.000
 4GL  C2   C1  O1   108.85  3.000
 4GL  O5   C1  O1   107.46  3.000
 4GL  HO1  O1  C1   108.86  3.000
 4GL  H2   C2  C3   108.33  3.000
 4GL  H2   C2  O2   111.12  3.000
 4GL  C3   C2  O2   111.95  3.000
 4GL  H2   C2  C1   107.64  3.000
 4GL  C3   C2  C1   108.86  3.000
 4GL  O2   C2  C1   108.82  3.000
 4GL  HO2  O2  C2   107.62  3.000
 4GL  H3   C3  C4   109.15  3.000
 4GL  H3   C3  O3   110.62  3.000
 4GL  C4   C3  O3   111.57  3.000
 4GL  H3   C3  C2   108.27  3.000
 4GL  C4   C3  C2   110.03  3.000
 4GL  O3   C3  C2   107.13  3.000
 4GL  HO3  O3  C3   108.38  3.000
 4GL  H4   C4  C5   106.84  3.000
 4GL  H4   C4  O4   110.29  3.000
 4GL  C5   C4  O4   112.23  3.000
 4GL  H4   C4  C3   107.21  3.000
 4GL  O4   C4  C3   107.85  3.000
 4GL  C5   C4  C3   112.32  3.000
 4GL  HO4  O4  C4   108.75  3.000
 4GL  H5   C5  C6   104.04  3.000
 4GL  H5   C5  O5   104.46  3.000
 4GL  C6   C5  O5   113.75  3.000
 4GL  H5   C5  C4   107.02  3.000
 4GL  C6   C5  C4   116.22  3.000
 4GL  O5   C5  C4   110.22  3.000
 4GL  C5   O5  C1   116.86  3.000
 4GL  H62  C6  H61  106.31  3.000
 4GL  H62  C6  O6   111.48  3.000
 4GL  H61  C6  O6   111.32  3.000
 4GL  H62  C6  C5   107.76  3.000
 4GL  H61  C6  C5   107.15  3.000
 4GL  O6   C6  C5   112.50  3.000
 4GL  HO6  O6  C6   108.17  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
 4GL  chir_01  C1  O5  O1  C2  positiv
 4GL  chir_02  C2  O2  C1  C3  negativ
 4GL  chir_03  C3  O3  C2  C4  negativ
 4GL  chir_04  C4  O4  C5  C3  negativ
 4GL  chir_05  C5  O5  C4  C6  negativ

