# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 17:34:24 2022
#   Inital geometry file: a 56 line input string
#   Ligand name: beta-D-talopyranuronic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@@H]1O)C(O)=O
#
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
 X0X  X0X  'beta-D-talopyranuronic acid'  D-saccharide  22  13  .  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_X0X
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
 X0X  O6A  O  O      0  -0.611  28.9236  -15.2700  -25.4243
 X0X  C6   C  C      0   0.392  29.7614  -16.1501  -25.1473
 X0X  O6B  O  OC    -1  -0.584  30.9978  -16.0575  -25.1501
 X0X  C5   C  CH1    0  -0.121  29.1330  -17.5124  -24.7668
 X0X  O5   O  O2     0  -0.482  30.1321  -18.4929  -24.5833
 X0X  C1   C  CH1    0   0.289  29.6034  -19.7619  -24.3808
 X0X  O1   O  OH1    0  -0.656  30.7056  -20.6086  -24.3939
 X0X  C2   C  CH1    0  -0.029  28.8073  -19.8316  -23.0752
 X0X  O2   O  OH1    0  -0.663  29.6841  -19.6762  -21.9921
 X0X  C3   C  CH1    0  -0.030  27.7169  -18.7644  -23.1361
 X0X  O3   O  OH1    0  -0.670  27.0787  -18.7418  -21.8761
 X0X  C4   C  CH1    0   0.015  28.2521  -17.3840  -23.5283
 X0X  O4   O  OH1    0  -0.667  28.9935  -16.7777  -22.4987
 X0X  H5   H  HCH1   0   0.210  28.4721  -17.8134  -25.5973
 X0X  H1   H  HCH1   0   0.169  28.8995  -20.0127  -25.1992
 X0X  HO1  H  HOH1   0   0.455  30.4006  -21.5174  -24.3027
 X0X  H2   H  HCH1   0   0.213  28.3096  -20.8156  -23.0404
 X0X  HO2  H  HOH1   0   0.447  29.1577  -19.6073  -21.1895
 X0X  H3   H  HCH1   0   0.222  27.0159  -19.0703  -23.9259
 X0X  HO3  H  HOH1   0   0.459  26.2632  -18.2343  -21.9449
 X0X  H4   H  HCH1   0   0.205  27.3909  -16.7594  -23.8105
 X0X  HO4  H  HOH1   0   0.437  28.5351  -16.9474  -21.6689

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
 X0X  O6A  C6   deloc   1.246  0.020  1.246
 X0X  C6   O6B  deloc   1.240  0.020  1.240
 X0X  C6   C5   single  1.548  0.020  1.548
 X0X  C5   O5   single  1.412  0.020  1.412
 X0X  C5   C4   single  1.525  0.020  1.525
 X0X  O5   C1   single  1.390  0.020  1.390
 X0X  C1   O1   single  1.390  0.020  1.390
 X0X  C1   C2   single  1.531  0.020  1.531
 X0X  C2   O2   single  1.402  0.020  1.402
 X0X  C2   C3   single  1.527  0.020  1.527
 X0X  C3   O3   single  1.413  0.020  1.413
 X0X  C3   C4   single  1.532  0.020  1.532
 X0X  C4   O4   single  1.406  0.020  1.406
 X0X  C5   H5   single  0.970  0.020  1.090
 X0X  C1   H1   single  0.970  0.020  1.090
 X0X  O1   HO1  single  0.850  0.020  0.980
 X0X  C2   H2   single  0.970  0.020  1.090
 X0X  O2   HO2  single  0.850  0.020  0.980
 X0X  C3   H3   single  0.970  0.020  1.090
 X0X  O3   HO3  single  0.850  0.020  0.980
 X0X  C4   H4   single  0.970  0.020  1.090
 X0X  O4   HO4  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
 X0X  C5   C6  O6B  118.11  3.000
 X0X  C5   C6  O6A  113.78  3.000
 X0X  O6B  C6  O6A  128.11  3.000
 X0X  H5   C5  C4   106.75  3.000
 X0X  H5   C5  O5   109.41  3.000
 X0X  C4   C5  O5   111.20  3.000
 X0X  H5   C5  C6   107.36  3.000
 X0X  C4   C5  C6   111.10  3.000
 X0X  O5   C5  C6   110.85  3.000
 X0X  C1   O5  C5   112.58  3.000
 X0X  H1   C1  C2   106.81  3.000
 X0X  H1   C1  O1   111.03  3.000
 X0X  C2   C1  O1   113.12  3.000
 X0X  H1   C1  O5   109.92  3.000
 X0X  C2   C1  O5   111.33  3.000
 X0X  O1   C1  O5   104.67  3.000
 X0X  HO1  O1  C1   108.83  3.000
 X0X  H2   C2  C3   107.61  3.000
 X0X  H2   C2  O2   110.89  3.000
 X0X  C3   C2  O2   113.57  3.000
 X0X  H2   C2  C1   107.59  3.000
 X0X  C3   C2  C1   107.79  3.000
 X0X  O2   C2  C1   109.19  3.000
 X0X  HO2  O2  C2   108.07  3.000
 X0X  H3   C3  C4   106.83  3.000
 X0X  H3   C3  O3   110.92  3.000
 X0X  C4   C3  O3   111.84  3.000
 X0X  H3   C3  C2   106.82  3.000
 X0X  C4   C3  C2   112.99  3.000
 X0X  O3   C3  C2   107.35  3.000
 X0X  HO3  O3  C3   109.11  3.000
 X0X  H4   C4  O4   110.83  3.000
 X0X  H4   C4  C3   107.68  3.000
 X0X  O4   C4  C3   112.66  3.000
 X0X  H4   C4  C5   106.95  3.000
 X0X  O4   C4  C5   109.05  3.000
 X0X  C3   C4  C5   109.51  3.000
 X0X  HO4  O4  C4   107.70  3.000

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
 X0X  chir_01  C5  C6  O5  C4  negativ
 X0X  chir_02  C1  O5  O1  C2  negativ
 X0X  chir_03  C2  O2  C1  C3  positiv
 X0X  chir_04  C3  O3  C2  C4  positiv
 X0X  chir_05  C4  O4  C3  C5  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
 X0X  plan-1  O6A  0.020
 X0X  plan-1  C6   0.020
 X0X  plan-1  O6B  0.020
 X0X  plan-1  C5   0.020

