# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 20:55:05 2022
#   Inital geometry file: a 55 line input string
#   Ligand name: alpha-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
 GXL  GXL  'alpha-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 GRAND
;

data_comp_GXL
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
 GXL  C1   C  CH1   0   0.232  28.8307  17.8555  59.7112
 GXL  C2   C  CH1   0   0.013  27.9596  18.7778  58.8598
 GXL  C3   C  CH1   0   0.002  27.7558  20.1084  59.5755
 GXL  C4   C  CH1   0  -0.018  29.1081  20.7385  59.9148
 GXL  C5   C  CH1   0  -0.003  29.9139  19.7234  60.7290
 GXL  C6   C  CH2   0  -0.195  31.3386  20.1665  61.0230
 GXL  O1   O  OH1   0  -0.660  28.1080  17.4759  60.8369
 GXL  O2   O  OH1   0  -0.669  26.7495  18.1184  58.5930
 GXL  O3   O  OH1   0  -0.670  26.9640  20.9193  58.7415
 GXL  O4   O  OH1   0  -0.671  29.7519  21.1034  58.7173
 GXL  O5   O  O2    0  -0.505  30.0369  18.4935  60.0332
 GXL  O6   O  OH1   0  -0.668  31.2835  21.4199  61.6624
 GXL  H1   H  HCH1  0   0.232  29.1293  16.9810  59.1207
 GXL  H2   H  HCH1  0   0.219  28.5148  18.9634  57.9294
 GXL  H3   H  HCH1  0   0.221  27.2433  19.9171  60.5282
 GXL  H4   H  HCH1  0   0.230  28.9256  21.6164  60.5490
 GXL  H5   H  HCH1  0   0.220  29.3935  19.5766  61.6855
 GXL  H61  H  HCH2  0   0.200  31.9092  20.2085  60.0863
 GXL  H62  H  HCH2  0   0.218  31.8179  19.4078  61.6545
 GXL  HO1  H  HOH1  0   0.459  28.5697  16.7525  61.2748
 GXL  HO2  H  HOH1  0   0.447  26.2200  18.6957  58.0336
 GXL  HO3  H  HOH1  0   0.453  26.6082  21.6443  59.2640
 GXL  HO4  H  HOH1  0   0.454  30.4387  21.7448  58.9213
 GXL  HO6  H  HOH1  0   0.459  32.1837  21.7190  61.8171

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
 GXL  C1  C2   single  1.528  0.020  1.528
 GXL  C1  O1   single  1.391  0.020  1.391
 GXL  C1  O5   single  1.402  0.020  1.402
 GXL  C1  H1   single  0.970  0.020  1.090
 GXL  C2  C3   single  1.525  0.020  1.525
 GXL  C2  O2   single  1.404  0.020  1.404
 GXL  C2  H2   single  0.970  0.020  1.090
 GXL  C3  C4   single  1.530  0.020  1.530
 GXL  C3  O3   single  1.407  0.020  1.407
 GXL  C3  H3   single  0.970  0.020  1.090
 GXL  C4  C5   single  1.531  0.020  1.531
 GXL  C4  O4   single  1.408  0.020  1.408
 GXL  C4  H4   single  0.970  0.020  1.090
 GXL  C5  C6   single  1.521  0.020  1.521
 GXL  C5  O5   single  1.418  0.020  1.418
 GXL  C5  H5   single  0.970  0.020  1.090
 GXL  C6  O6   single  1.408  0.020  1.408
 GXL  C6  H61  single  0.970  0.020  1.090
 GXL  C6  H62  single  0.970  0.020  1.090
 GXL  O1  HO1  single  0.850  0.020  0.980
 GXL  O2  HO2  single  0.850  0.020  0.980
 GXL  O3  HO3  single  0.850  0.020  0.980
 GXL  O4  HO4  single  0.850  0.020  0.980
 GXL  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
 GXL  H1   C1  O5   104.61  3.000
 GXL  H1   C1  O1   111.08  3.000
 GXL  O5   C1  O1   112.67  3.000
 GXL  H1   C1  C2   109.67  3.000
 GXL  O5   C1  C2   110.11  3.000
 GXL  O1   C1  C2   108.64  3.000
 GXL  H2   C2  O2   110.72  3.000
 GXL  H2   C2  C3   108.52  3.000
 GXL  O2   C2  C3   112.58  3.000
 GXL  H2   C2  C1   106.60  3.000
 GXL  O2   C2  C1   108.29  3.000
 GXL  C3   C2  C1   109.97  3.000
 GXL  H3   C3  O3   110.60  3.000
 GXL  H3   C3  C4   106.96  3.000
 GXL  O3   C3  C4   113.04  3.000
 GXL  H3   C3  C2   108.51  3.000
 GXL  O3   C3  C2   107.46  3.000
 GXL  C4   C3  C2   110.20  3.000
 GXL  H4   C4  O4   111.10  3.000
 GXL  H4   C4  C5   108.08  3.000
 GXL  O4   C4  C5   112.56  3.000
 GXL  H4   C4  C3   108.08  3.000
 GXL  O4   C4  C3   108.80  3.000
 GXL  C5   C4  C3   108.07  3.000
 GXL  H5   C5  O5   110.62  3.000
 GXL  H5   C5  C6   108.32  3.000
 GXL  O5   C5  C6   105.44  3.000
 GXL  H5   C5  C4   107.60  3.000
 GXL  O5   C5  C4   111.08  3.000
 GXL  C6   C5  C4   113.76  3.000
 GXL  H62  C6  H61  106.88  3.000
 GXL  H62  C6  O6   111.79  3.000
 GXL  H61  C6  O6   111.95  3.000
 GXL  H62  C6  C5   108.61  3.000
 GXL  H61  C6  C5   109.46  3.000
 GXL  O6   C6  C5   108.09  3.000
 GXL  HO1  O1  C1   108.89  3.000
 GXL  HO2  O2  C2   107.63  3.000
 GXL  HO3  O3  C3   108.69  3.000
 GXL  HO4  O4  C4   108.61  3.000
 GXL  C5   O5  C1   115.64  3.000
 GXL  HO6  O6  C6   108.27  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
 GXL  chir_01  C1  C2  O1  O5  positiv
 GXL  chir_02  C2  O2  C1  C3  positiv
 GXL  chir_03  C3  O3  C2  C4  negativ
 GXL  chir_04  C4  O4  C5  C3  positiv
 GXL  chir_05  C5  O5  C4  C6  positiv

