# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 13:16:56 2022
#   Inital geometry file: a 55 line input string
#   Ligand name: beta-L-galactopyranose
#   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
 GIV  GIV  'beta-L-galactopyranose   '  L-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_GIV
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
 GIV  C1   C  CH1   0   0.280  22.5297  40.9916  -4.1638
 GIV  C2   C  CH1   0   0.003  21.2377  40.5272  -3.5003
 GIV  C3   C  CH1   0  -0.002  20.7560  39.2579  -4.1987
 GIV  C4   C  CH1   0  -0.021  21.8457  38.1877  -4.2174
 GIV  C5   C  CH1   0  -0.011  23.0921  38.8089  -4.8540
 GIV  C6   C  CH2   0  -0.165  24.2625  37.8514  -4.9054
 GIV  O1   O  OH1   0  -0.653  23.0315  42.0692  -3.4664
 GIV  O3   O  OH1   0  -0.667  19.5770  38.8451  -3.5540
 GIV  O4   O  OH1   0  -0.667  22.0707  37.7448  -2.9013
 GIV  O5   O  O2    0  -0.495  23.4844  39.9594  -4.1349
 GIV  O6   O  OH1   0  -0.664  25.3021  38.4437  -5.6458
 GIV  O2   O  OH1   0  -0.670  20.2939  41.5618  -3.6164
 GIV  H1   H  HCH1  0   0.181  22.3127  41.2539  -5.2157
 GIV  H2   H  HCH1  0   0.214  21.4547  40.3008  -2.4451
 GIV  HO1  H  HOH1  0   0.460  23.6920  42.5167  -4.0059
 GIV  H3   H  HCH1  0   0.219  20.5537  39.5197  -5.2485
 GIV  HO2  H  HOH1  0   0.448  19.4496  41.2263  -3.2970
 GIV  H4   H  HCH1  0   0.230  21.5096  37.3628  -4.8630
 GIV  HO3  H  HOH1  0   0.455  19.1047  38.2361  -4.1301
 GIV  H5   H  HCH1  0   0.216  22.8297  39.0788  -5.8913
 GIV  HO4  H  HOH1  0   0.455  22.4945  36.8823  -2.9295
 GIV  H61  H  HCH2  0   0.199  24.5845  37.6050  -3.8857
 GIV  H62  H  HCH2  0   0.203  23.9116  36.9193  -5.3688
 GIV  HO6  H  HOH1  0   0.454  26.0538  37.8446  -5.6398

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
 GIV  C1  C2   single  1.525  0.020  1.525
 GIV  C1  O1   single  1.378  0.020  1.378
 GIV  C1  O5   single  1.406  0.020  1.406
 GIV  C2  C3   single  1.527  0.020  1.527
 GIV  C2  O2   single  1.405  0.020  1.405
 GIV  C3  C4   single  1.527  0.020  1.527
 GIV  C3  O3   single  1.406  0.020  1.406
 GIV  C4  C5   single  1.531  0.020  1.531
 GIV  C4  O4   single  1.407  0.020  1.407
 GIV  C5  C6   single  1.513  0.020  1.513
 GIV  C5  O5   single  1.412  0.020  1.412
 GIV  C6  O6   single  1.407  0.020  1.407
 GIV  C1  H1   single  0.970  0.020  1.090
 GIV  C2  H2   single  0.970  0.020  1.090
 GIV  O1  HO1  single  0.850  0.020  0.980
 GIV  C3  H3   single  0.970  0.020  1.090
 GIV  O2  HO2  single  0.850  0.020  0.980
 GIV  C4  H4   single  0.970  0.020  1.090
 GIV  O3  HO3  single  0.850  0.020  0.980
 GIV  C5  H5   single  0.970  0.020  1.090
 GIV  O4  HO4  single  0.850  0.020  0.980
 GIV  C6  H61  single  0.970  0.020  1.090
 GIV  C6  H62  single  0.970  0.020  1.090
 GIV  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
 GIV  H1   C1  O5   109.08  3.000
 GIV  H1   C1  O1   111.56  3.000
 GIV  O5   C1  O1   108.44  3.000
 GIV  H1   C1  C2   108.66  3.000
 GIV  O5   C1  C2   110.04  3.000
 GIV  O1   C1  C2   109.05  3.000
 GIV  H2   C2  O2   111.29  3.000
 GIV  H2   C2  C3   109.25  3.000
 GIV  O2   C2  C3   111.25  3.000
 GIV  H2   C2  C1   108.22  3.000
 GIV  O2   C2  C1   107.99  3.000
 GIV  C3   C2  C1   108.75  3.000
 GIV  H3   C3  O3   110.68  3.000
 GIV  H3   C3  C4   106.62  3.000
 GIV  O3   C3  C4   113.47  3.000
 GIV  H3   C3  C2   107.25  3.000
 GIV  O3   C3  C2   107.39  3.000
 GIV  C4   C3  C2   111.29  3.000
 GIV  H4   C4  O4   111.21  3.000
 GIV  H4   C4  C5   107.99  3.000
 GIV  O4   C4  C5   112.73  3.000
 GIV  H4   C4  C3   108.34  3.000
 GIV  O4   C4  C3   108.86  3.000
 GIV  C5   C4  C3   107.55  3.000
 GIV  H5   C5  O5   110.20  3.000
 GIV  H5   C5  C6   107.87  3.000
 GIV  O5   C5  C6   108.54  3.000
 GIV  H5   C5  C4   107.24  3.000
 GIV  O5   C5  C4   110.18  3.000
 GIV  C6   C5  C4   112.77  3.000
 GIV  H62  C6  H61  107.18  3.000
 GIV  H62  C6  O6   111.79  3.000
 GIV  H61  C6  O6   111.52  3.000
 GIV  H62  C6  C5   107.71  3.000
 GIV  H61  C6  C5   109.72  3.000
 GIV  O6   C6  C5   108.84  3.000
 GIV  HO1  O1  C1   109.25  3.000
 GIV  HO3  O3  C3   108.84  3.000
 GIV  HO4  O4  C4   109.00  3.000
 GIV  C5   O5  C1   113.51  3.000
 GIV  HO6  O6  C6   108.18  3.000
 GIV  HO2  O2  C2   107.75  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
 GIV  chir_01  C1  C2  O1  O5  negativ
 GIV  chir_02  C2  O2  C1  C3  positiv
 GIV  chir_03  C3  O3  C2  C4  negativ
 GIV  chir_04  C4  O4  C5  C3  positiv
 GIV  chir_05  C5  O5  C4  C6  positiv

