# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 09:23:33 2022
#   Inital geometry file: a 55 line input string
#   Ligand name: beta-D-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
 GAL  GAL  'beta-D-galactopyranose   '  D-saccharide  24  12  .  2012-04-12  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GAL
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
 GAL  C1   C  CH1   0   0.280  5.0472  90.4608  82.6875
 GAL  C2   C  CH1   0   0.004  4.3881  91.7462  82.1987
 GAL  C3   C  CH1   0  -0.006  4.7491  91.9551  80.7303
 GAL  C4   C  CH1   0  -0.022  6.2631  91.9403  80.5294
 GAL  C5   C  CH1   0  -0.009  6.8000  90.6325  81.1183
 GAL  C6   C  CH2   0  -0.165  8.3057  90.5274  81.0143
 GAL  O1   O  OH1   0  -0.654  4.8178  90.3225  84.0392
 GAL  O2   O  OH1   0  -0.670  2.9993  91.6161  82.3683
 GAL  O3   O  OH1   0  -0.667  4.1453  93.1547  80.3133
 GAL  O4   O  OH1   0  -0.667  6.8095  93.0776  81.1513
 GAL  O5   O  O2    0  -0.495  6.4371  90.5221  82.4780
 GAL  O6   O  OH1   0  -0.664  8.7056  89.2397  81.4145
 GAL  H1   H  HCH1  0   0.181  4.6321  89.6108  82.1154
 GAL  H2   H  HCH1  0   0.213  4.7861  92.5835  82.7925
 GAL  H3   H  HCH1  0   0.220  4.3449  91.1003  80.1666
 GAL  H4   H  HCH1  0   0.231  6.4702  91.9373  79.4493
 GAL  H5   H  HCH1  0   0.216  6.3567  89.8051  80.5379
 GAL  H61  H  HCH2  0   0.202  8.5870  90.7356  79.9728
 GAL  H62  H  HCH2  0   0.200  8.7698  91.3041  81.6353
 GAL  HO1  H  HOH1  0   0.460  4.9891  89.4109  84.2994
 GAL  HO2  H  HOH1  0   0.448  2.5816  92.3701  81.9383
 GAL  HO3  H  HOH1  0   0.455  4.0868  93.1540  79.3530
 GAL  HO4  H  HOH1  0   0.455  7.6682  93.2676  80.7639
 GAL  HO6  H  HOH1  0   0.454  9.6663  89.2090  81.4061

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
 GAL  C1  C2   single  1.525  0.020  1.525
 GAL  C1  O1   single  1.378  0.020  1.378
 GAL  C1  O5   single  1.407  0.020  1.407
 GAL  C1  H1   single  0.970  0.020  1.090
 GAL  C2  C3   single  1.526  0.020  1.526
 GAL  C2  O2   single  1.405  0.020  1.405
 GAL  C2  H2   single  0.970  0.020  1.090
 GAL  C3  C4   single  1.527  0.020  1.527
 GAL  C3  O3   single  1.406  0.020  1.406
 GAL  C3  H3   single  0.970  0.020  1.090
 GAL  C4  C5   single  1.532  0.020  1.532
 GAL  C4  O4   single  1.407  0.020  1.407
 GAL  C4  H4   single  0.970  0.020  1.090
 GAL  C5  C6   single  1.513  0.020  1.513
 GAL  C5  O5   single  1.412  0.020  1.412
 GAL  C5  H5   single  0.970  0.020  1.090
 GAL  C6  O6   single  1.407  0.020  1.407
 GAL  C6  H61  single  0.970  0.020  1.090
 GAL  C6  H62  single  0.970  0.020  1.090
 GAL  O1  HO1  single  0.850  0.020  0.980
 GAL  O2  HO2  single  0.850  0.020  0.980
 GAL  O3  HO3  single  0.850  0.020  0.980
 GAL  O4  HO4  single  0.850  0.020  0.980
 GAL  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
 GAL  H1   C1  O5   109.11  3.000
 GAL  H1   C1  O1   111.59  3.000
 GAL  O5   C1  O1   108.35  3.000
 GAL  H1   C1  C2   108.66  3.000
 GAL  O5   C1  C2   110.03  3.000
 GAL  O1   C1  C2   109.09  3.000
 GAL  H2   C2  O2   111.26  3.000
 GAL  H2   C2  C3   109.22  3.000
 GAL  O2   C2  C3   111.25  3.000
 GAL  H2   C2  C1   108.18  3.000
 GAL  O2   C2  C1   108.08  3.000
 GAL  C3   C2  C1   108.75  3.000
 GAL  H3   C3  O3   110.67  3.000
 GAL  H3   C3  C4   106.80  3.000
 GAL  O3   C3  C4   113.26  3.000
 GAL  H3   C3  C2   107.43  3.000
 GAL  O3   C3  C2   107.49  3.000
 GAL  C4   C3  C2   111.08  3.000
 GAL  H4   C4  O4   111.30  3.000
 GAL  H4   C4  C5   108.02  3.000
 GAL  O4   C4  C5   112.60  3.000
 GAL  H4   C4  C3   108.42  3.000
 GAL  O4   C4  C3   108.61  3.000
 GAL  C5   C4  C3   107.77  3.000
 GAL  H5   C5  O5   110.16  3.000
 GAL  H5   C5  C6   108.15  3.000
 GAL  O5   C5  C6   108.46  3.000
 GAL  H5   C5  C4   107.29  3.000
 GAL  O5   C5  C4   110.31  3.000
 GAL  C6   C5  C4   112.44  3.000
 GAL  H62  C6  H61  107.10  3.000
 GAL  H62  C6  O6   111.51  3.000
 GAL  H61  C6  O6   111.74  3.000
 GAL  H62  C6  C5   109.45  3.000
 GAL  H61  C6  C5   107.87  3.000
 GAL  O6   C6  C5   109.08  3.000
 GAL  HO1  O1  C1   109.29  3.000
 GAL  HO2  O2  C2   107.59  3.000
 GAL  HO3  O3  C3   108.75  3.000
 GAL  HO4  O4  C4   109.19  3.000
 GAL  C5   O5  C1   113.63  3.000
 GAL  HO6  O6  C6   108.12  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
 GAL  chir_01  C1  C2  O1  O5  positiv
 GAL  chir_02  C2  O2  C1  C3  negativ
 GAL  chir_03  C3  O3  C2  C4  positiv
 GAL  chir_04  C4  O4  C5  C3  negativ
 GAL  chir_05  C5  O5  C4  C6  negativ

