# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 18:45:33 2022
#   Inital geometry file: a 56 line input string
#   Ligand name: beta-D-galactopyranuronic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O
#
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
 GTR  GTR  'beta-D-galactopyranuronic acid'  D-saccharide  22  13  .  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_GTR
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
 GTR  C1   C  CH1    0   0.284  17.9052  46.2745  -4.6963
 GTR  C2   C  CH1    0   0.005  18.6475  46.6855  -5.9644
 GTR  C3   C  CH1    0  -0.004  19.0833  45.4256  -6.7054
 GTR  C4   C  CH1    0   0.005  19.9031  44.5128  -5.7999
 GTR  C5   C  CH1    0  -0.152  19.0822  44.2348  -4.5381
 GTR  C6   C  C      0   0.451  19.8410  43.4076  -3.4709
 GTR  O1   O  OH1    0  -0.655  17.5914  47.4051  -3.9719
 GTR  O2   O  OH1    0  -0.673  17.7794  47.4691  -6.7459
 GTR  O3   O  OH1    0  -0.672  19.7754  45.8381  -7.8624
 GTR  O4   O  OH1    0  -0.703  21.1375  45.1057  -5.5071
 GTR  O5   O  O2     0  -0.502  18.7242  45.4520  -3.9027
 GTR  O6A  O  O      0  -0.563  19.1655  42.6761  -2.7405
 GTR  O6B  O  OC    -1  -0.603  21.0882  43.5740  -3.4243
 GTR  H1   H  HCH1   0   0.176  16.9978  45.7109  -4.9828
 GTR  H2   H  HCH1   0   0.208  19.5413  47.2546  -5.6680
 GTR  H3   H  HCH1   0   0.208  18.1714  44.8725  -6.9819
 GTR  H4   H  HCH1   0   0.194  20.0329  43.5460  -6.3186
 GTR  H5   H  HCH1   0   0.203  18.1755  43.6854  -4.8338
 GTR  HO1  H  HOH1   0   0.459  16.9231  47.1855  -3.3140
 GTR  HO2  H  HOH1   0   0.446  18.1960  47.5954  -7.6050
 GTR  HO3  H  HOH1   0   0.452  19.8241  45.0949  -8.4714
 GTR  HO4  H  HOH1   0   0.437  21.4187  44.6310  -4.6886

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
 GTR  C1  C2   single  1.526  0.020  1.526
 GTR  C1  O1   single  1.379  0.020  1.379
 GTR  C1  O5   single  1.406  0.020  1.406
 GTR  C1  H1   single  0.970  0.020  1.090
 GTR  C2  C3   single  1.525  0.020  1.525
 GTR  C2  O2   single  1.406  0.020  1.406
 GTR  C2  H2   single  0.970  0.020  1.090
 GTR  C3  C4   single  1.525  0.020  1.525
 GTR  C3  O3   single  1.410  0.020  1.410
 GTR  C3  H3   single  0.970  0.020  1.090
 GTR  C4  C5   single  1.531  0.020  1.531
 GTR  C4  O4   single  1.400  0.020  1.400
 GTR  C4  H4   single  0.970  0.020  1.090
 GTR  C5  C6   single  1.549  0.020  1.549
 GTR  C5  O5   single  1.419  0.020  1.419
 GTR  C5  H5   single  0.970  0.020  1.090
 GTR  C6  O6A  deloc   1.235  0.020  1.235
 GTR  C6  O6B  deloc   1.259  0.020  1.259
 GTR  O1  HO1  single  0.850  0.020  0.980
 GTR  O2  HO2  single  0.850  0.020  0.980
 GTR  O3  HO3  single  0.850  0.020  0.980
 GTR  O4  HO4  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
 GTR  H1   C1  O5   109.03  3.000
 GTR  H1   C1  O1   111.55  3.000
 GTR  O5   C1  O1   108.40  3.000
 GTR  H1   C1  C2   108.73  3.000
 GTR  O5   C1  C2   110.08  3.000
 GTR  O1   C1  C2   109.05  3.000
 GTR  H2   C2  O2   111.28  3.000
 GTR  H2   C2  C3   109.03  3.000
 GTR  O2   C2  C3   111.51  3.000
 GTR  H2   C2  C1   108.09  3.000
 GTR  O2   C2  C1   108.15  3.000
 GTR  C3   C2  C1   108.68  3.000
 GTR  H3   C3  O3   110.31  3.000
 GTR  H3   C3  C4   107.07  3.000
 GTR  O3   C3  C4   113.48  3.000
 GTR  H3   C3  C2   107.47  3.000
 GTR  O3   C3  C2   107.29  3.000
 GTR  C4   C3  C2   111.08  3.000
 GTR  H4   C4  O4   111.41  3.000
 GTR  H4   C4  C5   106.92  3.000
 GTR  O4   C4  C5   112.16  3.000
 GTR  H4   C4  C3   107.96  3.000
 GTR  O4   C4  C3   110.16  3.000
 GTR  C5   C4  C3   108.05  3.000
 GTR  H5   C5  O5   109.92  3.000
 GTR  H5   C5  C6   108.79  3.000
 GTR  O5   C5  C6   105.85  3.000
 GTR  H5   C5  C4   108.11  3.000
 GTR  O5   C5  C4   110.41  3.000
 GTR  C6   C5  C4   113.72  3.000
 GTR  O6B  C6  O6A  126.74  3.000
 GTR  O6B  C6  C5   116.12  3.000
 GTR  O6A  C6  C5   117.12  3.000
 GTR  HO1  O1  C1   109.25  3.000
 GTR  HO2  O2  C2   107.56  3.000
 GTR  HO3  O3  C3   108.56  3.000
 GTR  HO4  O4  C4   102.76  3.000
 GTR  C5   O5  C1   113.33  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
 GTR  chir_01  C1  C2  O1  O5  positiv
 GTR  chir_02  C2  O2  C1  C3  negativ
 GTR  chir_03  C3  O3  C2  C4  positiv
 GTR  chir_04  C4  O4  C3  C5  positiv
 GTR  chir_05  C5  O5  C4  C6  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 GTR  plan-1  C5   0.020
 GTR  plan-1  C6   0.020
 GTR  plan-1  O6A  0.020
 GTR  plan-1  O6B  0.020

