# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Oct 31 12:40:36 2019
#
#   Ligand name: 1-deoxy-beta-L-tagatopyranose
#   Random seed: 3628800
#   SMILES string: C[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
TGK        TGK '1-deoxy-beta-L-tagatopyranose' ligand 23 11 .
2019-10-31 2019-10-31
;
CIF prepared directly in eLBOW
;
#
data_comp_TGK
#
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
TGK         C2     C   CT     0    .      -0.8813   -0.1012   -0.9737
TGK         O2     O   OH1    0    .      -1.3326    0.0504   -2.2873
TGK         C6     C   CH2    0    .      -0.8819    0.9904    1.2250
TGK         C5     C   CH1    0    .       0.6536    0.9924    1.2290
TGK         C4     C   CH1    0    .       1.2126   -0.1012    0.4038
TGK         C1     C   CH3    0    .      -1.3647   -1.4069   -0.4359
TGK         C3     C   CH1    0    .       0.6545   -0.1012   -0.9737
TGK         O3     O   OH1    0    .       1.1171   -1.2704   -1.6605
TGK         O4     O   OH1    0    .       0.8982   -1.3798    1.0398
TGK         O5     O   OH1    0    .       1.1175    2.2496    0.7091
TGK         O6     O   O2     0    .      -1.4366    0.9895   -0.1506
TGK         H1     H   HOH1   0    .      -2.0842    0.6197   -2.2979
TGK         H2     H   HCH2   0    .      -1.2347    1.8733    1.7443
TGK         H3     H   HCH2   0    .      -1.2324    0.1068    1.7446
TGK         H4     H   HCH1   0    .       1.0020    0.8764    2.2481
TGK         H5     H   HCH1   0    .       2.2881    0.0158    0.3473
TGK         H6     H   HCH3   0    .      -1.0701   -1.5013    0.6023
TGK         H7     H   HCH3   0    .      -0.9304   -2.2167   -1.0096
TGK         H8     H   HCH3   0    .      -2.4446   -1.4505   -0.5102
TGK         H9     H   HCH1   0    .       1.0053    0.7817   -1.4943
TGK         H10    H   HOH1   0    .       1.7412   -1.0204   -2.3216
TGK         H11    H   HOH1   0    .       1.6808   -1.7421    1.4210
TGK         H12    H   HOH1   0    .       1.5228    2.7456    1.4010
#
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
TGK   O6      C6    single        1.483 0.020     1.483
TGK   O6      C2    single        1.475 0.020     1.475
TGK   O3      C3    single        1.433 0.020     1.433
TGK   O2      C2    single        1.397 0.020     1.397
TGK   C6      C5    single        1.536 0.020     1.536
TGK   C5      O5    single        1.437 0.020     1.437
TGK   C5      C4    single        1.480 0.020     1.480
TGK   C2      C3    single        1.536 0.020     1.536
TGK   C2      C1    single        1.493 0.020     1.493
TGK   C3      C4    single        1.486 0.020     1.486
TGK   C4      O4    single        1.462 0.020     1.462
TGK   O2      H1    single        0.850 0.020     0.980
TGK   C6      H2    single        0.970 0.020     1.090
TGK   C6      H3    single        0.970 0.020     1.090
TGK   C5      H4    single        0.970 0.020     1.090
TGK   C4      H5    single        0.970 0.020     1.090
TGK   C1      H6    single        0.970 0.020     1.090
TGK   C1      H7    single        0.970 0.020     1.090
TGK   C1      H8    single        0.970 0.020     1.090
TGK   C3      H9    single        0.970 0.020     1.090
TGK   O3      H10   single        0.850 0.020     0.980
TGK   O4      H11   single        0.850 0.020     0.980
TGK   O5      H12   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
TGK   O6      C2      C3          112.12 3.000
TGK   C3      C2      C1          108.90 3.000
TGK   O6      C2      C1          108.90 3.000
TGK   C1      C2      O2          109.21 3.000
TGK   C3      C2      O2          108.84 3.000
TGK   O6      C2      O2          108.83 3.000
TGK   H1      O2      C2          109.48 3.000
TGK   H3      C6      H2          109.24 3.000
TGK   H3      C6      O6          108.87 3.000
TGK   H2      C6      O6          108.86 3.000
TGK   H3      C6      C5          108.87 3.000
TGK   H2      C6      C5          108.86 3.000
TGK   O6      C6      C5          112.11 3.000
TGK   H4      C5      O5          109.28 3.000
TGK   H4      C5      C4          108.90 3.000
TGK   O5      C5      C4          108.83 3.000
TGK   H4      C5      C6          108.90 3.000
TGK   C4      C5      C6          112.05 3.000
TGK   O5      C5      C6          108.84 3.000
TGK   H5      C4      O4          109.31 3.000
TGK   H5      C4      C3          108.93 3.000
TGK   O4      C4      C3          108.80 3.000
TGK   H5      C4      C5          108.93 3.000
TGK   O4      C4      C5          108.81 3.000
TGK   C3      C4      C5          112.02 3.000
TGK   H8      C1      H7          109.47 3.000
TGK   H8      C1      H6          109.47 3.000
TGK   H7      C1      H6          109.47 3.000
TGK   H8      C1      C2          109.47 3.000
TGK   H7      C1      C2          109.47 3.000
TGK   H6      C1      C2          109.48 3.000
TGK   H9      C3      O3          109.27 3.000
TGK   H9      C3      C4          108.90 3.000
TGK   O3      C3      C4          108.85 3.000
TGK   H9      C3      C2          108.90 3.000
TGK   C4      C3      C2          112.06 3.000
TGK   O3      C3      C2          108.84 3.000
TGK   H10     O3      C3          109.48 3.000
TGK   H11     O4      C4          109.48 3.000
TGK   H12     O5      C5          109.48 3.000
TGK   C6      O6      C2          112.16 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
TGK Var_01         C5      C6      O6      C2           53.03  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
TGK chir_01   C2      O6      C3      C1    negativ
TGK chir_02   C5      O5      C4      C6    positiv
TGK chir_03   C4      O4      C5      C3    positiv
TGK chir_04   C3      O3      C4      C2    positiv
