# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 08:40:14 2020
#   Inital geometry file: a 56 line input string
#   Ligand name: 1-deoxy-L-tagatose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)[C@H](O)[C@H](O)[C@@H](O)CO
#
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
 TGJ  TGJ  '1-deoxy-L-tagatose       '  ligand  23  11  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_TGJ
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
 TGJ  C1   C  CH3   0  -0.776   2.9873   1.2331   0.5433
 TGJ  C2   C  C     0   0.380   2.3196   0.1511  -0.2440
 TGJ  C6   C  CH2   0  -0.180  -2.6515   0.2451  -0.7240
 TGJ  O2   O  O     0  -0.402   2.7774  -0.2911  -1.2742
 TGJ  C3   C  CH1   0  -0.087   1.0254  -0.4470   0.3051
 TGJ  O3   O  OH1   0  -0.654   0.9982  -1.8355   0.1210
 TGJ  C4   C  CH1   0  -0.017  -0.1627   0.2393  -0.4005
 TGJ  O4   O  OH1   0  -0.662  -0.0422   1.6412  -0.3417
 TGJ  C5   C  CH1   0  -0.018  -1.5072  -0.2519   0.1416
 TGJ  O5   O  OH1   0  -0.672  -1.6561   0.1136   1.4994
 TGJ  H1   H  HCH3  0   0.277   3.5935   0.7556   1.3191
 TGJ  H2   H  HCH3  0   0.266   3.6441   1.8372  -0.0794
 TGJ  H3   H  HCH3  0   0.255   2.2709   1.8702   1.0576
 TGJ  H4   H  HCH2  0   0.203  -2.6845   1.3430  -0.6967
 TGJ  H5   H  HCH2  0   0.209  -2.4481  -0.0407  -1.7639
 TGJ  H6   H  HCH1  0   0.262   0.9642  -0.2648   1.3830
 TGJ  H7   H  HOH1  0   0.446   1.2198  -2.0238  -0.7992
 TGJ  H8   H  HCH1  0   0.247  -0.1054  -0.0224  -1.4637
 TGJ  H9   H  HOH1  0   0.445  -0.1617   1.9229   0.5728
 TGJ  H10  H  HCH1  0   0.237  -1.5042  -1.3463   0.1003
 TGJ  H11  H  HOH1  0   0.454  -2.1750   0.9219   1.5613
 TGJ  H12  H  HOH1  0   0.457  -4.5761   0.0490  -0.7680
 TGJ  O6   O  OH1   0  -0.669  -3.8530  -0.3181  -0.2519

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
 TGJ  O2  C2   double  1.211  0.020  1.211
 TGJ  O3  C3   single  1.401  0.020  1.401
 TGJ  C2  C3   single  1.528  0.020  1.528
 TGJ  C2  C1   single  1.496  0.020  1.496
 TGJ  C3  C4   single  1.543  0.020  1.543
 TGJ  C4  O4   single  1.408  0.020  1.408
 TGJ  C4  C5   single  1.531  0.020  1.531
 TGJ  C5  C6   single  1.518  0.020  1.518
 TGJ  C5  O5   single  1.414  0.020  1.414
 TGJ  C6  O6   single  1.408  0.020  1.408
 TGJ  C1  H1   single  0.970  0.020  1.090
 TGJ  C1  H2   single  0.970  0.020  1.090
 TGJ  C1  H3   single  0.970  0.020  1.090
 TGJ  C6  H4   single  0.970  0.020  1.090
 TGJ  C6  H5   single  0.970  0.020  1.090
 TGJ  C3  H6   single  0.970  0.020  1.090
 TGJ  O3  H7   single  0.850  0.020  0.980
 TGJ  C4  H8   single  0.970  0.020  1.090
 TGJ  O4  H9   single  0.850  0.020  0.980
 TGJ  C5  H10  single  0.970  0.020  1.090
 TGJ  O5  H11  single  0.850  0.020  0.980
 TGJ  O6  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
 TGJ  H3   C1  H2  110.05  3.000
 TGJ  H3   C1  H1  106.58  3.000
 TGJ  H2   C1  H1  108.28  3.000
 TGJ  H3   C1  C2  112.24  3.000
 TGJ  H2   C1  C2  111.71  3.000
 TGJ  H1   C1  C2  107.75  3.000
 TGJ  C3   C2  O2  118.89  3.000
 TGJ  C3   C2  C1  118.18  3.000
 TGJ  O2   C2  C1  122.91  3.000
 TGJ  H5   C6  H4  106.82  3.000
 TGJ  H5   C6  O6  111.81  3.000
 TGJ  H4   C6  O6  111.44  3.000
 TGJ  H5   C6  C5  108.38  3.000
 TGJ  H4   C6  C5  109.60  3.000
 TGJ  O6   C6  C5  108.72  3.000
 TGJ  H6   C3  C4  109.46  3.000
 TGJ  H6   C3  O3  107.05  3.000
 TGJ  C4   C3  O3  111.46  3.000
 TGJ  H6   C3  C2  109.64  3.000
 TGJ  C4   C3  C2  108.29  3.000
 TGJ  O3   C3  C2  110.93  3.000
 TGJ  H7   O3  C3  108.32  3.000
 TGJ  H8   C4  C5  108.22  3.000
 TGJ  H8   C4  O4  105.88  3.000
 TGJ  C5   C4  O4  112.32  3.000
 TGJ  H8   C4  C3  107.28  3.000
 TGJ  C5   C4  C3  111.82  3.000
 TGJ  O4   C4  C3  110.97  3.000
 TGJ  H9   O4  C4  108.65  3.000
 TGJ  H10  C5  O5  107.15  3.000
 TGJ  H10  C5  C4  107.75  3.000
 TGJ  O5   C5  C4  110.46  3.000
 TGJ  H10  C5  C6  107.92  3.000
 TGJ  O5   C5  C6  112.55  3.000
 TGJ  C4   C5  C6  110.80  3.000
 TGJ  H11  O5  C5  109.62  3.000
 TGJ  H12  O6  C6  108.01  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
 TGJ  Var_01  H1  C1  C2  O2  -94.93  30.0  3

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
 TGJ  chir_01  C3  O3  C2  C4  negativ
 TGJ  chir_02  C4  O4  C3  C5  negativ
 TGJ  chir_03  C5  O5  C4  C6  positiv

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
 TGJ  plan-1  C1  0.020
 TGJ  plan-1  C2  0.020
 TGJ  plan-1  O2  0.020
 TGJ  plan-1  C3  0.020

