# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 02:02:33 2022
#   Inital geometry file: a 53 line input string
#   Ligand name: 6-deoxy-beta-L-galactopyranose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[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
 FUL  FUL  6-deoxy-beta-L-galactopyranose  L-saccharide  23  11  .  2019-10-31  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FUL
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
 FUL  C1   C  CH1   0   0.291   9.9825  38.5070   9.9357
 FUL  C2   C  CH1   0  -0.046  10.8111  38.5815   8.6468
 FUL  O2   O  OH1   0  -0.660  10.2549  37.7434   7.6603
 FUL  C3   C  CH1   0   0.002  10.9217  40.0356   8.2066
 FUL  O3   O  OH1   0  -0.659  11.7197  40.0946   7.0546
 FUL  C4   C  CH1   0  -0.014  11.4550  40.8930   9.3577
 FUL  O4   O  OH1   0  -0.666  12.7958  40.5402   9.5911
 FUL  C5   C  CH1   0   0.017  10.5713  40.6787  10.5908
 FUL  C6   C  CH3   0  -0.698  11.0437  41.4498  11.8060
 FUL  O5   O  O2    0  -0.483  10.5304  39.3053  10.9359
 FUL  O1   O  OH1   0  -0.656   9.9621  37.2263  10.4704
 FUL  H1   H  HCH1  0   0.164   8.9537  38.8563   9.7038
 FUL  H2   H  HCH1  0   0.244  11.8092  38.1816   8.8543
 FUL  HO2  H  HOH1  0   0.447   9.4109  38.1129   7.3749
 FUL  H3   H  HCH1  0   0.211   9.9013  40.4006   7.9977
 FUL  HO3  H  HOH1  0   0.450  11.6877  40.9916   6.7068
 FUL  H4   H  HCH1  0   0.227  11.3666  41.9511   9.0671
 FUL  HO4  H  HOH1  0   0.455  13.2110  41.2296  10.1172
 FUL  H5   H  HCH1  0   0.212   9.5588  41.0276  10.3305
 FUL  H61  H  HCH3  0   0.236  11.1004  42.5141  11.5764
 FUL  H62  H  HCH3  0   0.230  12.0272  41.1194  12.1425
 FUL  H63  H  HCH3  0   0.247  10.3480  41.3279  12.6358
 FUL  HO1  H  HOH1  0   0.452   9.7353  36.6094   9.7649

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
 FUL  C1  C2   single  1.534  0.020  1.534
 FUL  C1  O5   single  1.392  0.020  1.392
 FUL  C1  O1   single  1.388  0.020  1.388
 FUL  C1  H1   single  0.970  0.020  1.090
 FUL  C2  O2   single  1.409  0.020  1.409
 FUL  C2  C3   single  1.523  0.020  1.523
 FUL  C2  H2   single  0.970  0.020  1.090
 FUL  O2  HO2  single  0.850  0.020  0.980
 FUL  C3  O3   single  1.403  0.020  1.403
 FUL  C3  C4   single  1.531  0.020  1.531
 FUL  C3  H3   single  0.970  0.020  1.090
 FUL  O3  HO3  single  0.850  0.020  0.980
 FUL  C4  O4   single  1.406  0.020  1.406
 FUL  C4  C5   single  1.532  0.020  1.532
 FUL  C4  H4   single  0.970  0.020  1.090
 FUL  O4  HO4  single  0.850  0.020  0.980
 FUL  C5  C6   single  1.515  0.020  1.515
 FUL  C5  O5   single  1.417  0.020  1.417
 FUL  C5  H5   single  0.970  0.020  1.090
 FUL  C6  H61  single  0.970  0.020  1.090
 FUL  C6  H62  single  0.970  0.020  1.090
 FUL  C6  H63  single  0.970  0.020  1.090
 FUL  O1  HO1  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
 FUL  H1   C1  O1   110.91  3.000
 FUL  H1   C1  O5   109.52  3.000
 FUL  O1   C1  O5   104.96  3.000
 FUL  H1   C1  C2   108.03  3.000
 FUL  O1   C1  C2   112.11  3.000
 FUL  O5   C1  C2   111.30  3.000
 FUL  H2   C2  C3   109.71  3.000
 FUL  H2   C2  O2   105.99  3.000
 FUL  C3   C2  O2   113.21  3.000
 FUL  H2   C2  C1   108.38  3.000
 FUL  C3   C2  C1   109.17  3.000
 FUL  O2   C2  C1   110.25  3.000
 FUL  HO2  O2  C2   108.96  3.000
 FUL  H3   C3  C4   106.21  3.000
 FUL  H3   C3  O3   110.89  3.000
 FUL  C4   C3  O3   113.31  3.000
 FUL  H3   C3  C2   107.66  3.000
 FUL  C4   C3  C2   110.04  3.000
 FUL  O3   C3  C2   108.59  3.000
 FUL  HO3  O3  C3   108.49  3.000
 FUL  H4   C4  C5   107.49  3.000
 FUL  H4   C4  O4   111.20  3.000
 FUL  C5   C4  O4   112.42  3.000
 FUL  H4   C4  C3   108.17  3.000
 FUL  C5   C4  C3   109.01  3.000
 FUL  O4   C4  C3   108.45  3.000
 FUL  HO4  O4  C4   108.83  3.000
 FUL  H5   C5  O5   109.75  3.000
 FUL  H5   C5  C6   108.35  3.000
 FUL  O5   C5  C6   107.88  3.000
 FUL  H5   C5  C4   107.19  3.000
 FUL  O5   C5  C4   110.38  3.000
 FUL  C6   C5  C4   113.24  3.000
 FUL  H63  C6  H62  107.87  3.000
 FUL  H63  C6  H61  107.62  3.000
 FUL  H62  C6  H61  108.29  3.000
 FUL  H63  C6  C5   110.79  3.000
 FUL  H62  C6  C5   111.99  3.000
 FUL  H61  C6  C5   110.14  3.000
 FUL  C5   O5  C1   113.10  3.000
 FUL  HO1  O1  C1   108.17  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
 FUL  chir_01  C1  C2  O5  O1  positiv
 FUL  chir_02  C2  O2  C1  C3  positiv
 FUL  chir_03  C3  O3  C2  C4  negativ
 FUL  chir_04  C4  O4  C5  C3  positiv
 FUL  chir_05  C5  O5  C4  C6  positiv

