# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 17:37:52 2022
#   Inital geometry file: a 56 line input string
#   Ligand name: beta-D-galactofuranuronic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@@H]1O[C@H]([C@H](O)[C@H]1O)[C@H](O)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
 GTK  GTK  'beta-D-galactofuranuronic 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 OK
;

data_comp_GTK
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
 GTK  C1   C  CH1    0   0.237  25.5692  44.6531  -7.3925
 GTK  O1   O  OH1    0  -0.667  26.2385  44.6410  -8.6159
 GTK  C2   C  CH1    0   0.012  24.4423  45.6763  -7.4869
 GTK  O2   O  OH1    0  -0.667  24.1509  46.0955  -6.1782
 GTK  C3   C  CH1    0  -0.038  23.3070  44.8591  -8.1229
 GTK  O3   O  OH1    0  -0.669  23.2427  45.1583  -9.4980
 GTK  C4   C  CH1    0   0.032  23.7052  43.3895  -7.8422
 GTK  O4   O  O2     0  -0.510  24.9286  43.4435  -7.1176
 GTK  C5   C  CH1    0  -0.135  22.6869  42.5792  -7.0559
 GTK  O5   O  OH1    0  -0.689  22.3561  43.1776  -5.8343
 GTK  C6   C  C      0   0.399  23.2072  41.1404  -6.8034
 GTK  O6B  O  OC    -1  -0.587  23.4883  40.4499  -7.7936
 GTK  O6A  O  O      0  -0.599  23.2837  40.8251  -5.5945
 GTK  H1   H  HCH1   0   0.226  26.2550  44.8515  -6.5603
 GTK  HO1  H  HOH1   0   0.454  26.9762  44.0244  -8.5595
 GTK  H2   H  HCH1   0   0.224  24.7191  46.5200  -8.1306
 GTK  HO2  H  HOH1   0   0.452  23.3741  46.6626  -6.2073
 GTK  H3   H  HCH1   0   0.230  22.3549  45.1041  -7.6342
 GTK  HO3  H  HOH1   0   0.449  22.5453  44.6243  -9.8906
 GTK  H4   H  HCH1   0   0.218  23.8580  42.8842  -8.8042
 GTK  H5   H  HCH1   0   0.204  21.7948  42.5035  -7.6973
 GTK  HO5  H  HOH1   0   0.426  22.6388  42.4950  -5.1958

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
 GTK  C1  O1   single  1.395  0.020  1.395
 GTK  C1  C2   single  1.525  0.020  1.525
 GTK  C1  O4   single  1.396  0.020  1.396
 GTK  C2  O2   single  1.405  0.020  1.405
 GTK  C2  C3   single  1.537  0.020  1.537
 GTK  C3  O3   single  1.409  0.020  1.409
 GTK  C3  C4   single  1.548  0.020  1.548
 GTK  C4  O4   single  1.423  0.020  1.423
 GTK  C4  C5   single  1.521  0.020  1.521
 GTK  C5  O5   single  1.400  0.020  1.400
 GTK  C5  C6   single  1.551  0.020  1.551
 GTK  C6  O6B  deloc   1.239  0.020  1.239
 GTK  C6  O6A  deloc   1.252  0.020  1.252
 GTK  C1  H1   single  0.970  0.020  1.090
 GTK  O1  HO1  single  0.850  0.020  0.980
 GTK  C2  H2   single  0.970  0.020  1.090
 GTK  O2  HO2  single  0.850  0.020  0.980
 GTK  C3  H3   single  0.970  0.020  1.090
 GTK  O3  HO3  single  0.850  0.020  0.980
 GTK  C4  H4   single  0.970  0.020  1.090
 GTK  C5  H5   single  0.970  0.020  1.090
 GTK  O5  HO5  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
 GTK  H1   C1  O4   107.12  3.000
 GTK  H1   C1  C2   112.82  3.000
 GTK  O4   C1  C2   104.74  3.000
 GTK  H1   C1  O1   111.54  3.000
 GTK  O4   C1  O1   112.67  3.000
 GTK  C2   C1  O1   107.82  3.000
 GTK  HO1  O1  C1   108.77  3.000
 GTK  H2   C2  C3   110.65  3.000
 GTK  H2   C2  O2   111.69  3.000
 GTK  C3   C2  O2   113.02  3.000
 GTK  H2   C2  C1   111.47  3.000
 GTK  C3   C2  C1   102.40  3.000
 GTK  O2   C2  C1   107.21  3.000
 GTK  HO2  O2  C2   108.37  3.000
 GTK  H3   C3  C4   110.74  3.000
 GTK  H3   C3  O3   110.33  3.000
 GTK  C4   C3  O3   112.98  3.000
 GTK  H3   C3  C2   109.74  3.000
 GTK  C4   C3  C2   103.87  3.000
 GTK  O3   C3  C2   108.95  3.000
 GTK  HO3  O3  C3   108.27  3.000
 GTK  H4   C4  C5   107.53  3.000
 GTK  H4   C4  O4   110.14  3.000
 GTK  C5   C4  O4   109.43  3.000
 GTK  H4   C4  C3   108.30  3.000
 GTK  C5   C4  C3   115.30  3.000
 GTK  O4   C4  C3   106.11  3.000
 GTK  C4   O4  C1   109.09  3.000
 GTK  H5   C5  C6   107.63  3.000
 GTK  H5   C5  O5   110.25  3.000
 GTK  C6   C5  O5   109.50  3.000
 GTK  H5   C5  C4   106.14  3.000
 GTK  C6   C5  C4   110.73  3.000
 GTK  O5   C5  C4   112.44  3.000
 GTK  HO5  O5  C5   101.73  3.000
 GTK  O6A  C6  O6B  128.13  3.000
 GTK  O6A  C6  C5   114.30  3.000
 GTK  O6B  C6  C5   117.57  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
 GTK  chir_01  C1  O1  C2  O4  negativ
 GTK  chir_02  C2  O2  C3  C1  positiv
 GTK  chir_03  C3  O3  C2  C4  positiv
 GTK  chir_04  C4  O4  C5  C3  negativ
 GTK  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
 GTK  plan-1  C5   0.020
 GTK  plan-1  C6   0.020
 GTK  plan-1  O6B  0.020
 GTK  plan-1  O6A  0.020

