# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Oct 31 10:35:31 2019
#
#   Ligand name: 1-deoxy-alpha-D-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
TGY        TGY '1-deoxy-alpha-D-tagatopyranose' ligand 23 11 .
2019-10-31 2019-10-31
;
CIF prepared directly in eLBOW
;
#
data_comp_TGY
#
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
TGY         C5     C   CH1    0    .      -0.5922    0.7354   -1.4299
TGY         C6     C   CH2    0    .       0.9474    0.7354   -1.4299
TGY         C2     C   CT     0    .       0.9538   -0.3562    0.7694
TGY         C4     C   CH1    0    .      -1.1475   -0.3588   -0.6035
TGY         C1     C   CH3    0    .       1.4400   -0.1970    2.1694
TGY         O2     O   OH1    0    .       1.4061   -1.5802    0.2608
TGY         C3     C   CH1    0    .      -0.5855   -0.3581    0.7734
TGY         O3     O   OH1    0    .      -1.0472    0.8086    1.4602
TGY         O4     O   OH1    0    .      -2.5987   -0.1972   -0.5206
TGY         O5     O   OH1    0    .      -1.0553    0.5782   -2.7784
TGY         O6     O   O2     0    .       1.5057    0.7354   -0.0552
TGY         H1     H   HCH1   0    .      -0.9431    1.6829   -1.0394
TGY         H2     H   HCH2   0    .       1.2977    1.6187   -1.9501
TGY         H3     H   HCH2   0    .       1.2977   -0.1478   -1.9503
TGY         H4     H   HCH1   0    .      -0.9191   -1.3066   -1.0758
TGY         H5     H   HCH3   0    .       1.1363    0.7710    2.5493
TGY         H6     H   HCH3   0    .       2.5208   -0.2686    2.1866
TGY         H7     H   HCH3   0    .       1.0165   -0.9775    2.7898
TGY         H8     H   HOH1   0    .       2.3282   -1.6718    0.4353
TGY         H9     H   HCH1   0    .      -0.9339   -1.2414    1.2949
TGY         H10    H   HOH1   0    .      -1.7085    0.5639    2.0861
TGY         H11    H   HOH1   0    .      -3.0204   -0.9876   -0.8148
TGY         H12    H   HOH1   0    .      -1.2991    1.4196   -3.1272
#
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
TGY   O6      C6    single        1.484 0.020     1.484
TGY   O6      C2    single        1.475 0.020     1.475
TGY   C1      C2    single        1.491 0.020     1.491
TGY   C6      C5    single        1.540 0.020     1.540
TGY   C2      O2    single        1.401 0.020     1.401
TGY   C2      C3    single        1.539 0.020     1.539
TGY   C5      O5    single        1.434 0.020     1.434
TGY   C5      C4    single        1.479 0.020     1.479
TGY   O3      C3    single        1.430 0.020     1.430
TGY   C3      C4    single        1.487 0.020     1.487
TGY   C4      O4    single        1.463 0.020     1.463
TGY   C5      H1    single        0.970 0.020     1.090
TGY   C6      H2    single        0.970 0.020     1.090
TGY   C6      H3    single        0.970 0.020     1.090
TGY   C4      H4    single        0.970 0.020     1.090
TGY   C1      H5    single        0.970 0.020     1.090
TGY   C1      H6    single        0.970 0.020     1.090
TGY   C1      H7    single        0.970 0.020     1.090
TGY   O2      H8    single        0.850 0.020     0.980
TGY   C3      H9    single        0.970 0.020     1.090
TGY   O3      H10   single        0.850 0.020     0.980
TGY   O4      H11   single        0.850 0.020     0.980
TGY   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
TGY   H1      C5      O5          109.28 3.000
TGY   H1      C5      C4          108.90 3.000
TGY   O5      C5      C4          108.84 3.000
TGY   H1      C5      C6          108.90 3.000
TGY   C4      C5      C6          112.05 3.000
TGY   O5      C5      C6          108.84 3.000
TGY   H3      C6      H2          109.24 3.000
TGY   H3      C6      O6          108.87 3.000
TGY   H2      C6      O6          108.86 3.000
TGY   H3      C6      C5          108.87 3.000
TGY   H2      C6      C5          108.86 3.000
TGY   O6      C6      C5          112.10 3.000
TGY   O6      C2      C3          112.12 3.000
TGY   C3      C2      O2          108.83 3.000
TGY   O6      C2      O2          108.83 3.000
TGY   C3      C2      C1          108.90 3.000
TGY   O2      C2      C1          109.21 3.000
TGY   O6      C2      C1          108.90 3.000
TGY   H4      C4      O4          109.30 3.000
TGY   H4      C4      C3          108.93 3.000
TGY   O4      C4      C3          108.81 3.000
TGY   H4      C4      C5          108.93 3.000
TGY   O4      C4      C5          108.81 3.000
TGY   C3      C4      C5          112.02 3.000
TGY   H7      C1      H6          109.47 3.000
TGY   H7      C1      H5          109.47 3.000
TGY   H6      C1      H5          109.47 3.000
TGY   H7      C1      C2          109.47 3.000
TGY   H6      C1      C2          109.47 3.000
TGY   H5      C1      C2          109.48 3.000
TGY   H8      O2      C2          109.48 3.000
TGY   H9      C3      O3          109.27 3.000
TGY   H9      C3      C4          108.90 3.000
TGY   O3      C3      C4          108.84 3.000
TGY   H9      C3      C2          108.90 3.000
TGY   C4      C3      C2          112.06 3.000
TGY   O3      C3      C2          108.84 3.000
TGY   H10     O3      C3          109.48 3.000
TGY   H11     O4      C4          109.48 3.000
TGY   H12     O5      C5          109.48 3.000
TGY   C2      O6      C6          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
TGY Var_01         H2      C6      O6      C2          173.53  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
TGY chir_01   C5      C6      O5      C4    negativ
TGY chir_02   C2      O6      C1      C3    negativ
TGY chir_03   C4      O4      C3      C5    positiv
TGY chir_04   C3      O3      C4      C2    negativ
