# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 13:23:09 2022
#   Inital geometry file: a 55 line input string
#   Ligand name: alpha-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
 GLA  GLA  'alpha-D-galactopyranose  '  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 GRAND
;

data_comp_GLA
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
 GLA  C1   C  CH1   0   0.233  14.3351  56.8028  55.0452
 GLA  C2   C  CH1   0   0.014  12.8769  57.1359  54.7306
 GLA  C3   C  CH1   0   0.004  12.3778  56.2792  53.5711
 GLA  C4   C  CH1   0  -0.033  13.2975  56.4464  52.3601
 GLA  C5   C  CH1   0  -0.004  14.7251  56.1130  52.7999
 GLA  C6   C  CH2   0  -0.169  15.7346  56.3026  51.6877
 GLA  O1   O  OH1   0  -0.661  14.3930  55.5257  55.5932
 GLA  O2   O  OH1   0  -0.669  12.1176  56.9506  55.8971
 GLA  O3   O  OH1   0  -0.669  11.0482  56.6584  53.3112
 GLA  O4   O  OH1   0  -0.669  13.1709  57.7624  51.8740
 GLA  O5   O  O2    0  -0.500  15.1190  56.9310  53.8900
 GLA  O6   O  OH1   0  -0.665  16.9769  55.7884  52.1047
 GLA  H1   H  HCH1  0   0.231  14.7401  57.5483  55.7404
 GLA  H2   H  HCH1  0   0.218  12.8579  58.1892  54.4168
 GLA  H3   H  HCH1  0   0.222  12.4297  55.2234  53.8708
 GLA  H4   H  HCH1  0   0.231  13.0036  55.7130  51.5947
 GLA  H5   H  HCH1  0   0.219  14.7390  55.0522  53.0877
 GLA  H61  H  HCH2  0   0.201  15.3578  55.7789  50.7983
 GLA  H62  H  HCH2  0   0.198  15.8056  57.3671  51.4307
 GLA  HO1  H  HOH1  0   0.459  15.2712  55.3849  55.9633
 GLA  HO2  H  HOH1  0   0.447  11.2091  57.1958  55.6946
 GLA  HO3  H  HOH1  0   0.453  10.6275  55.9700  52.7871
 GLA  HO4  H  HOH1  0   0.455  13.4629  57.7871  50.9586
 GLA  HO6  H  HOH1  0   0.453  17.6242  55.9753  51.4191

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
 GLA  C1  C2   single  1.528  0.020  1.528
 GLA  C1  O1   single  1.391  0.020  1.391
 GLA  C1  O5   single  1.402  0.020  1.402
 GLA  C1  H1   single  0.970  0.020  1.090
 GLA  C2  C3   single  1.526  0.020  1.526
 GLA  C2  O2   single  1.404  0.020  1.404
 GLA  C2  H2   single  0.970  0.020  1.090
 GLA  C3  C4   single  1.530  0.020  1.530
 GLA  C3  O3   single  1.407  0.020  1.407
 GLA  C3  H3   single  0.970  0.020  1.090
 GLA  C4  C5   single  1.530  0.020  1.530
 GLA  C4  O4   single  1.409  0.020  1.409
 GLA  C4  H4   single  0.970  0.020  1.090
 GLA  C5  C6   single  1.514  0.020  1.514
 GLA  C5  O5   single  1.419  0.020  1.419
 GLA  C5  H5   single  0.970  0.020  1.090
 GLA  C6  O6   single  1.408  0.020  1.408
 GLA  C6  H61  single  0.970  0.020  1.090
 GLA  C6  H62  single  0.970  0.020  1.090
 GLA  O1  HO1  single  0.850  0.020  0.980
 GLA  O2  HO2  single  0.850  0.020  0.980
 GLA  O3  HO3  single  0.850  0.020  0.980
 GLA  O4  HO4  single  0.850  0.020  0.980
 GLA  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
 GLA  H1   C1  O5   104.69  3.000
 GLA  H1   C1  O1   111.04  3.000
 GLA  O5   C1  O1   112.66  3.000
 GLA  H1   C1  C2   109.55  3.000
 GLA  O5   C1  C2   110.12  3.000
 GLA  O1   C1  C2   108.71  3.000
 GLA  H2   C2  O2   110.75  3.000
 GLA  H2   C2  C3   108.39  3.000
 GLA  O2   C2  C3   112.36  3.000
 GLA  H2   C2  C1   106.50  3.000
 GLA  O2   C2  C1   108.43  3.000
 GLA  C3   C2  C1   110.26  3.000
 GLA  H3   C3  O3   110.74  3.000
 GLA  H3   C3  C4   107.01  3.000
 GLA  O3   C3  C4   113.11  3.000
 GLA  H3   C3  C2   108.47  3.000
 GLA  O3   C3  C2   107.35  3.000
 GLA  C4   C3  C2   110.09  3.000
 GLA  H4   C4  O4   111.02  3.000
 GLA  H4   C4  C5   107.70  3.000
 GLA  O4   C4  C5   112.74  3.000
 GLA  H4   C4  C3   108.50  3.000
 GLA  O4   C4  C3   108.74  3.000
 GLA  C5   C4  C3   108.03  3.000
 GLA  H5   C5  O5   110.60  3.000
 GLA  H5   C5  C6   107.74  3.000
 GLA  O5   C5  C6   107.88  3.000
 GLA  H5   C5  C4   107.29  3.000
 GLA  O5   C5  C4   110.74  3.000
 GLA  C6   C5  C4   112.56  3.000
 GLA  H62  C6  H61  107.16  3.000
 GLA  H62  C6  O6   111.51  3.000
 GLA  H61  C6  O6   111.61  3.000
 GLA  H62  C6  C5   109.67  3.000
 GLA  H61  C6  C5   107.83  3.000
 GLA  O6   C6  C5   108.97  3.000
 GLA  HO1  O1  C1   108.88  3.000
 GLA  HO2  O2  C2   107.58  3.000
 GLA  HO3  O3  C3   108.73  3.000
 GLA  HO4  O4  C4   108.99  3.000
 GLA  C5   O5  C1   115.16  3.000
 GLA  HO6  O6  C6   108.18  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
 GLA  chir_01  C1  C2  O1  O5  negativ
 GLA  chir_02  C2  O2  C1  C3  negativ
 GLA  chir_03  C3  O3  C2  C4  positiv
 GLA  chir_04  C4  O4  C5  C3  negativ
 GLA  chir_05  C5  O5  C4  C6  negativ

