# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 14:44:46 2022
#   Inital geometry file: a 55 line input string
#   Ligand name: alpha-D-tagatopyranose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@]1(O)OC[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
 T6T  T6T  'alpha-D-tagatopyranose   '  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 PERFECT
;

data_comp_T6T
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
 T6T  O3   O  OH1   0  -0.669  61.5194  61.3007  82.8042
 T6T  C3   C  CH1   0  -0.014  62.4855  60.8100  81.9087
 T6T  C4   C  CH1   0   0.029  63.2236  61.9970  81.2949
 T6T  O4   O  OH1   0  -0.667  62.2810  62.8305  80.6696
 T6T  C5   C  CH1   0  -0.007  64.0278  62.7232  82.3623
 T6T  O5   O  OH1   0  -0.670  64.7624  63.7467  81.7257
 T6T  C6   C  CH2   0  -0.219  64.9623  61.7271  83.0422
 T6T  O6   O  O2    0  -0.504  64.2530  60.6237  83.5682
 T6T  C2   C  CT    0   0.435  63.4928  59.8944  82.6392
 T6T  O2   O  OH1   0  -0.665  64.2852  59.3302  81.6382
 T6T  C1   C  CH2   0  -0.210  62.8025  58.8205  83.4785
 T6T  O1   O  OH1   0  -0.666  61.9293  58.0996  82.6451
 T6T  HO3  H  HOH1  0   0.456  60.8083  60.6572  82.8732
 T6T  H3   H  HCH1  0   0.243  62.0195  60.2365  81.0993
 T6T  H4   H  HCH1  0   0.214  63.9353  61.5973  80.5575
 T6T  HO4  H  HOH1  0   0.445  62.7580  63.5778  80.2942
 T6T  H5   H  HCH1  0   0.219  63.3405  63.1439  83.1077
 T6T  HO5  H  HOH1  0   0.456  65.0293  64.3915  82.3879
 T6T  H61  H  HCH2  0   0.209  65.7351  61.4100  82.3316
 T6T  H62  H  HCH2  0   0.240  65.4697  62.1961  83.8876
 T6T  HO2  H  HOH1  0   0.454  64.8849  58.6837  82.0300
 T6T  H11  H  HCH2  0   0.219  63.5780  58.1738  83.9155
 T6T  H12  H  HCH2  0   0.214  62.2781  59.2930  84.3156
 T6T  HO1  H  HOH1  0   0.460  61.4436  57.4730  83.1882

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
 T6T  O4  C4   single  1.405  0.020  1.405
 T6T  C4  C3   single  1.527  0.020  1.527
 T6T  C4  C5   single  1.521  0.020  1.521
 T6T  O2  C2   single  1.396  0.020  1.396
 T6T  O5  C5   single  1.411  0.020  1.411
 T6T  C3  C2   single  1.545  0.020  1.545
 T6T  C3  O3   single  1.406  0.020  1.406
 T6T  C5  C6   single  1.526  0.020  1.526
 T6T  C2  C1   single  1.528  0.020  1.528
 T6T  C2  O6   single  1.405  0.020  1.405
 T6T  O1  C1   single  1.406  0.020  1.406
 T6T  C6  O6   single  1.413  0.020  1.413
 T6T  O3  HO3  single  0.850  0.020  0.980
 T6T  C3  H3   single  0.970  0.020  1.090
 T6T  C4  H4   single  0.970  0.020  1.090
 T6T  O4  HO4  single  0.850  0.020  0.980
 T6T  C5  H5   single  0.970  0.020  1.090
 T6T  O5  HO5  single  0.850  0.020  0.980
 T6T  C6  H61  single  0.970  0.020  1.090
 T6T  C6  H62  single  0.970  0.020  1.090
 T6T  O2  HO2  single  0.850  0.020  0.980
 T6T  C1  H11  single  0.970  0.020  1.090
 T6T  C1  H12  single  0.970  0.020  1.090
 T6T  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
 T6T  HO3  O3  C3   108.68  3.000
 T6T  H3   C3  C2   108.43  3.000
 T6T  H3   C3  C4   108.39  3.000
 T6T  C2   C3  C4   109.62  3.000
 T6T  H3   C3  O3   111.16  3.000
 T6T  C2   C3  O3   110.72  3.000
 T6T  C4   C3  O3   108.48  3.000
 T6T  H4   C4  C5   107.57  3.000
 T6T  H4   C4  O4   110.56  3.000
 T6T  C5   C4  O4   112.56  3.000
 T6T  H4   C4  C3   107.45  3.000
 T6T  C5   C4  C3   110.17  3.000
 T6T  O4   C4  C3   108.41  3.000
 T6T  HO4  O4  C4   107.55  3.000
 T6T  H5   C5  C6   109.33  3.000
 T6T  H5   C5  O5   110.75  3.000
 T6T  C6   C5  O5   110.83  3.000
 T6T  H5   C5  C4   109.17  3.000
 T6T  C6   C5  C4   108.95  3.000
 T6T  O5   C5  C4   107.75  3.000
 T6T  HO5  O5  C5   108.66  3.000
 T6T  H62  C6  H61  107.37  3.000
 T6T  H62  C6  O6   106.29  3.000
 T6T  H61  C6  O6   111.66  3.000
 T6T  H62  C6  C5   110.44  3.000
 T6T  H61  C6  C5   109.36  3.000
 T6T  O6   C6  C5   111.60  3.000
 T6T  C2   O6  C6   115.53  3.000
 T6T  C1   C2  O2   111.50  3.000
 T6T  C1   C2  O6   104.25  3.000
 T6T  O2   C2  O6   112.14  3.000
 T6T  O6   C2  C3   110.97  3.000
 T6T  C1   C2  C3   112.44  3.000
 T6T  O2   C2  C3   105.70  3.000
 T6T  HO2  O2  C2   109.42  3.000
 T6T  H12  C1  H11  106.72  3.000
 T6T  H12  C1  O1   112.14  3.000
 T6T  H11  C1  O1   111.83  3.000
 T6T  H12  C1  C2   109.46  3.000
 T6T  H11  C1  C2   108.23  3.000
 T6T  O1   C1  C2   108.38  3.000
 T6T  HO1  O1  C1   108.25  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 T6T  Var_01  H61  C6  O6  C2  -64.85  30.0  1

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
 T6T  chir_01  C3  C4  C2  O3  negativ
 T6T  chir_02  C4  O4  C3  C5  positiv
 T6T  chir_03  C5  O5  C4  C6  negativ
 T6T  chir_04  C2  O6  C1  C3  negativ

