# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 00:35:40 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: L-tagatose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H](O)[C@@H](O)[C@@H](O)C(=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
 LTG  LTG  'L-tagatose               '  L-saccharide  24  12  .  2023-02-15  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LTG
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
 LTG  C5   C  CH1   0  -0.011  -1.8563  -0.1221   0.0958
 LTG  C4   C  CH1   0  -0.016  -0.4630   0.1611  -0.4538
 LTG  O4   O  OH1   0  -0.665  -0.1641   1.5369  -0.4565
 LTG  C3   C  CH1   0  -0.088   0.6276  -0.6193   0.3070
 LTG  O3   O  OH1   0  -0.653   0.4463  -2.0058   0.2159
 LTG  C2   C  C     0   0.356   1.9900  -0.2195  -0.2551
 LTG  O5   O  OH1   0  -0.682  -1.9045   0.4088   1.4027
 LTG  C1   C  CH2   0  -0.257   2.8165   0.7030   0.5874
 LTG  O1   O  OH1   0  -0.657   3.9835   1.0588  -0.0861
 LTG  C6   C  CH2   0  -0.168  -2.9334   0.4899  -0.7860
 LTG  O6   O  OH1   0  -0.677  -4.1799   0.2195  -0.1782
 LTG  H1   H  HCH1  0   0.222  -2.0040  -1.2113   0.1079
 LTG  H2   H  HCH1  0   0.253  -0.4346  -0.1650  -1.5001
 LTG  H3   H  HOH1  0   0.448  -0.4177   1.8996   0.4011
 LTG  H4   H  HCH1  0   0.266   0.5807  -0.3660   1.3709
 LTG  H5   H  HOH1  0   0.449   0.5693  -2.2741  -0.7027
 LTG  H6   H  HOH1  0   0.454  -2.8308   0.4753   1.6608
 LTG  H7   H  HCH2  0   0.237   2.1894   1.5636   0.8587
 LTG  H8   H  HCH2  0   0.243   3.0075   0.1706   1.5333
 LTG  H9   H  HOH1  0   0.464   4.4767   1.6652   0.4738
 LTG  H10  H  HCH2  0   0.210  -2.7657   1.5679  -0.8860
 LTG  H11  H  HCH2  0   0.203  -2.8678   0.0506  -1.7895
 LTG  H12  H  HOH1  0   0.462  -4.8209   0.8623  -0.4927
 LTG  O2   O  O     0  -0.392   2.3654  -0.6623  -1.3138

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
 LTG  O3  C3   single  1.401  0.020  1.401
 LTG  C6  C5   single  1.521  0.020  1.521
 LTG  C6  O6   single  1.413  0.020  1.413
 LTG  C5  O5   single  1.412  0.020  1.412
 LTG  C5  C4   single  1.524  0.020  1.524
 LTG  C3  C4   single  1.542  0.020  1.542
 LTG  C3  C2   single  1.527  0.020  1.527
 LTG  C4  O4   single  1.408  0.020  1.408
 LTG  O2  C2   double  1.207  0.020  1.207
 LTG  C2  C1   single  1.498  0.020  1.498
 LTG  C1  O1   single  1.394  0.020  1.394
 LTG  C5  H1   single  0.970  0.020  1.090
 LTG  C4  H2   single  0.970  0.020  1.090
 LTG  O4  H3   single  0.850  0.020  0.980
 LTG  C3  H4   single  0.970  0.020  1.090
 LTG  O3  H5   single  0.850  0.020  0.980
 LTG  O5  H6   single  0.850  0.020  0.980
 LTG  C1  H7   single  0.970  0.020  1.090
 LTG  C1  H8   single  0.970  0.020  1.090
 LTG  O1  H9   single  0.850  0.020  0.980
 LTG  C6  H10  single  0.970  0.020  1.090
 LTG  C6  H11  single  0.970  0.020  1.090
 LTG  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
 LTG  H1   C5  C6   108.06  3.000
 LTG  H1   C5  O5   110.97  3.000
 LTG  C6   C5  O5   111.19  3.000
 LTG  H1   C5  C4   108.11  3.000
 LTG  O5   C5  C4   107.16  3.000
 LTG  C6   C5  C4   111.32  3.000
 LTG  H2   C4  C3   107.58  3.000
 LTG  H2   C4  O4   106.46  3.000
 LTG  C3   C4  O4   110.20  3.000
 LTG  H2   C4  C5   108.21  3.000
 LTG  O4   C4  C5   112.11  3.000
 LTG  C3   C4  C5   112.00  3.000
 LTG  H3   O4  C4   108.04  3.000
 LTG  H4   C3  C2   109.60  3.000
 LTG  H4   C3  O3   106.65  3.000
 LTG  C2   C3  O3   110.52  3.000
 LTG  H4   C3  C4   109.40  3.000
 LTG  C2   C3  C4   108.48  3.000
 LTG  O3   C3  C4   112.16  3.000
 LTG  H5   O3  C3   108.69  3.000
 LTG  C1   C2  O2   123.19  3.000
 LTG  C1   C2  C3   116.52  3.000
 LTG  O2   C2  C3   120.27  3.000
 LTG  H6   O5  C5   107.86  3.000
 LTG  H8   C1  H7   105.39  3.000
 LTG  H8   C1  O1   113.14  3.000
 LTG  H7   C1  O1   113.41  3.000
 LTG  H8   C1  C2   106.31  3.000
 LTG  H7   C1  C2   107.83  3.000
 LTG  O1   C1  C2   110.33  3.000
 LTG  H9   O1  C1   108.00  3.000
 LTG  H11  C6  H10  107.54  3.000
 LTG  H11  C6  O6   111.68  3.000
 LTG  H10  C6  O6   111.26  3.000
 LTG  H11  C6  C5   109.08  3.000
 LTG  H10  C6  C5   109.91  3.000
 LTG  O6   C6  C5   107.36  3.000
 LTG  H12  O6  C6   108.65  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
 LTG  Var_01  O1  C1  C2  C3  -175.73  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
 LTG  chir_01  C5  C6  O5  C4  positiv
 LTG  chir_02  C4  O4  C5  C3  positiv
 LTG  chir_03  C3  O3  C4  C2  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
 LTG  plan-1  C3  0.020
 LTG  plan-1  C2  0.020
 LTG  plan-1  C1  0.020
 LTG  plan-1  O2  0.020

