# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 20:58:18 2022
#   Inital geometry file: a 56 line input string
#   Ligand name: alpha-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
 X1X  X1X  'alpha-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_X1X
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
 X1X  O6A  O  O      0  -0.603  23.9842  30.1834  61.9874
 X1X  C6   C  C      0   0.445  23.2997  29.5793  61.1219
 X1X  O6B  O  OC    -1  -0.570  22.6669  28.5305  61.2847
 X1X  C5   C  CH1    0  -0.152  23.2344  30.2121  59.7072
 X1X  O5   O  O2     0  -0.500  21.8817  30.6151  59.5243
 X1X  C1   C  CH1    0   0.219  21.5875  31.1482  58.2664
 X1X  O1   O  OH1    0  -0.668  21.7670  30.2275  57.2322
 X1X  C2   C  CH1    0  -0.011  22.4513  32.3761  57.9526
 X1X  O2   O  OH1    0  -0.661  22.0983  33.4498  58.7875
 X1X  C3   C  CH1    0   0.041  23.9201  32.0177  58.1388
 X1X  O3   O  OH1    0  -0.667  24.6949  33.1642  57.8874
 X1X  C4   C  CH1    0  -0.006  24.2075  31.3743  59.4947
 X1X  O4   O  OH1    0  -0.695  24.1634  32.3177  60.5258
 X1X  H5   H  HCH1   0   0.209  23.4928  29.4283  58.9816
 X1X  H1   H  HCH1   0   0.224  20.5351  31.4560  58.3356
 X1X  HO1  H  HOH1   0   0.456  21.1476  29.4992  57.3517
 X1X  H2   H  HCH1   0   0.220  22.2932  32.6374  56.8964
 X1X  HO2  H  HOH1   0   0.446  21.2324  33.7669  58.5122
 X1X  H3   H  HCH1   0   0.210  24.1314  31.2393  57.3905
 X1X  HO3  H  HOH1   0   0.445  25.6224  32.9085  57.9159
 X1X  H4   H  HCH1   0   0.185  25.2124  30.9164  59.4268
 X1X  HO4  H  HOH1   0   0.435  24.1793  31.7462  61.3256

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
 X1X  O1  C1   single  1.396  0.020  1.396
 X1X  C2  C3   single  1.523  0.020  1.523
 X1X  C2  C1   single  1.534  0.020  1.534
 X1X  C2  O2   single  1.405  0.020  1.405
 X1X  O3  C3   single  1.406  0.020  1.406
 X1X  C3  C4   single  1.528  0.020  1.528
 X1X  C1  O5   single  1.398  0.020  1.398
 X1X  C4  C5   single  1.531  0.020  1.531
 X1X  C4  O4   single  1.398  0.020  1.398
 X1X  O5  C5   single  1.423  0.020  1.423
 X1X  C5  C6   single  1.551  0.020  1.551
 X1X  C6  O6A  deloc   1.258  0.020  1.258
 X1X  C6  O6B  deloc   1.236  0.020  1.236
 X1X  C5  H5   single  0.970  0.020  1.090
 X1X  C1  H1   single  0.970  0.020  1.090
 X1X  O1  HO1  single  0.850  0.020  0.980
 X1X  C2  H2   single  0.970  0.020  1.090
 X1X  O2  HO2  single  0.850  0.020  0.980
 X1X  C3  H3   single  0.970  0.020  1.090
 X1X  O3  HO3  single  0.850  0.020  0.980
 X1X  C4  H4   single  0.970  0.020  1.090
 X1X  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
 X1X  C5   C6  O6B  116.41  3.000
 X1X  O6B  C6  O6A  126.56  3.000
 X1X  C5   C6  O6A  117.03  3.000
 X1X  H5   C5  C4   107.48  3.000
 X1X  H5   C5  O5   109.92  3.000
 X1X  C4   C5  O5   111.81  3.000
 X1X  H5   C5  C6   107.53  3.000
 X1X  O5   C5  C6   105.83  3.000
 X1X  C4   C5  C6   114.18  3.000
 X1X  C1   O5  C5   115.07  3.000
 X1X  H1   C1  C2   109.15  3.000
 X1X  H1   C1  O1   110.76  3.000
 X1X  C2   C1  O1   107.69  3.000
 X1X  H1   C1  O5   104.59  3.000
 X1X  C2   C1  O5   111.78  3.000
 X1X  O1   C1  O5   112.84  3.000
 X1X  HO1  O1  C1   108.90  3.000
 X1X  H2   C2  C3   108.18  3.000
 X1X  H2   C2  O2   110.68  3.000
 X1X  C3   C2  O2   110.45  3.000
 X1X  H2   C2  C1   107.81  3.000
 X1X  O2   C2  C1   110.40  3.000
 X1X  C3   C2  C1   109.25  3.000
 X1X  HO2  O2  C2   107.93  3.000
 X1X  H3   C3  C4   105.63  3.000
 X1X  H3   C3  O3   110.45  3.000
 X1X  C4   C3  O3   113.46  3.000
 X1X  H3   C3  C2   105.58  3.000
 X1X  C4   C3  C2   112.89  3.000
 X1X  O3   C3  C2   108.52  3.000
 X1X  HO3  O3  C3   108.00  3.000
 X1X  H4   C4  O4   110.68  3.000
 X1X  H4   C4  C3   106.90  3.000
 X1X  O4   C4  C3   111.37  3.000
 X1X  H4   C4  C5   105.77  3.000
 X1X  O4   C4  C5   112.95  3.000
 X1X  C3   C4  C5   108.86  3.000
 X1X  HO4  O4  C4   101.96  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
 X1X  chir_01  C5  C4  O5  C6  positiv
 X1X  chir_02  C1  O1  O5  C2  negativ
 X1X  chir_03  C2  O2  C1  C3  positiv
 X1X  chir_04  C3  O3  C2  C4  positiv
 X1X  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
 X1X  plan-1  O6A  0.020
 X1X  plan-1  C6   0.020
 X1X  plan-1  O6B  0.020
 X1X  plan-1  C5   0.020

