# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 08:59:00 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: beta-L-allopyranose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@@H]1O[C@H](O)[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
 WOO  WOO  'beta-L-allopyranose      '  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 GRAND
;

data_comp_WOO
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
 WOO  C1   C  CH1   0   0.272   0.9571  -1.1275  -0.1986
 WOO  O1   O  OH1   0  -0.665   1.5781  -2.3042   0.1756
 WOO  C2   C  CH1   0  -0.022   1.6533   0.0295   0.5119
 WOO  O2   O  OH1   0  -0.672   2.9895   0.1763   0.1008
 WOO  C3   C  CH1   0  -0.057   0.9267   1.3326   0.1938
 WOO  O3   O  OH1   0  -0.667   1.0284   1.6611  -1.1706
 WOO  C4   C  CH1   0   0.041  -0.5541   1.1859   0.5429
 WOO  O4   O  OH1   0  -0.669  -1.2982   2.3130   0.1570
 WOO  C5   C  CH1   0  -0.008  -1.1494  -0.0474  -0.1426
 WOO  O5   O  O2    0  -0.503  -0.3869  -1.1833   0.2160
 WOO  C6   C  CH2   0  -0.156  -2.5781  -0.2967   0.2918
 WOO  O6   O  OH1   0  -0.671  -3.0871  -1.3988  -0.4219
 WOO  H1   H  HCH1  0   0.191   1.0044  -0.9791  -1.2895
 WOO  H2   H  HOH1  0   0.466   1.3911  -2.9892  -0.4749
 WOO  H3   H  HCH1  0   0.220   1.5834  -0.1503   1.5959
 WOO  H4   H  HOH1  0   0.455   3.4497  -0.6564   0.2489
 WOO  H5   H  HCH1  0   0.236   1.3558   2.1320   0.8189
 WOO  H6   H  HOH1  0   0.451   1.9607   1.6439  -1.4124
 WOO  H7   H  HCH1  0   0.219  -0.6163   1.0236   1.6295
 WOO  H8   H  HOH1  0   0.456  -1.0470   3.0520   0.7197
 WOO  H9   H  HCH1  0   0.223  -1.1280   0.0976  -1.2335
 WOO  H10  H  HCH2  0   0.193  -2.5957  -0.4720   1.3769
 WOO  H11  H  HCH2  0   0.211  -3.1604   0.6108   0.1036
 WOO  H12  H  HOH1  0   0.456  -4.0107  -1.5072  -0.1788

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
 WOO  O6  C6   single  1.408  0.020  1.408
 WOO  C6  C5   single  1.514  0.020  1.514
 WOO  O4  C4   single  1.405  0.020  1.405
 WOO  C5  C4   single  1.531  0.020  1.531
 WOO  C5  O5   single  1.414  0.020  1.414
 WOO  C4  C3   single  1.528  0.020  1.528
 WOO  O5  C1   single  1.408  0.020  1.408
 WOO  C3  C2   single  1.526  0.020  1.526
 WOO  C3  O3   single  1.407  0.020  1.407
 WOO  C1  O1   single  1.382  0.020  1.382
 WOO  C1  C2   single  1.526  0.020  1.526
 WOO  C2  O2   single  1.406  0.020  1.406
 WOO  C1  H1   single  0.970  0.020  1.090
 WOO  O1  H2   single  0.850  0.020  0.980
 WOO  C2  H3   single  0.970  0.020  1.090
 WOO  O2  H4   single  0.850  0.020  0.980
 WOO  C3  H5   single  0.970  0.020  1.090
 WOO  O3  H6   single  0.850  0.020  0.980
 WOO  C4  H7   single  0.970  0.020  1.090
 WOO  O4  H8   single  0.850  0.020  0.980
 WOO  C5  H9   single  0.970  0.020  1.090
 WOO  C6  H10  single  0.970  0.020  1.090
 WOO  C6  H11  single  0.970  0.020  1.090
 WOO  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
 WOO  H1   C1  O5   109.75  3.000
 WOO  H1   C1  C2   109.83  3.000
 WOO  O5   C1  C2   109.18  3.000
 WOO  H1   C1  O1   111.31  3.000
 WOO  C2   C1  O1   108.33  3.000
 WOO  O5   C1  O1   108.39  3.000
 WOO  H2   O1  C1   109.60  3.000
 WOO  H3   C2  C3   108.33  3.000
 WOO  H3   C2  O2   111.43  3.000
 WOO  C3   C2  O2   107.61  3.000
 WOO  H3   C2  C1   107.80  3.000
 WOO  O2   C2  C1   112.13  3.000
 WOO  C3   C2  C1   109.47  3.000
 WOO  H4   O2  C2   108.60  3.000
 WOO  H5   C3  C4   108.51  3.000
 WOO  H5   C3  O3   110.64  3.000
 WOO  C4   C3  O3   108.30  3.000
 WOO  H5   C3  C2   108.42  3.000
 WOO  O3   C3  C2   111.54  3.000
 WOO  C4   C3  C2   109.38  3.000
 WOO  H6   O3  C3   108.02  3.000
 WOO  H7   C4  C5   107.53  3.000
 WOO  H7   C4  O4   111.08  3.000
 WOO  C5   C4  O4   108.50  3.000
 WOO  H7   C4  C3   107.12  3.000
 WOO  C5   C4  C3   110.59  3.000
 WOO  O4   C4  C3   111.93  3.000
 WOO  H8   O4  C4   108.50  3.000
 WOO  H9   C5  C6   108.93  3.000
 WOO  H9   C5  O5   110.28  3.000
 WOO  C6   C5  O5   107.68  3.000
 WOO  H9   C5  C4   109.27  3.000
 WOO  O5   C5  C4   108.89  3.000
 WOO  C6   C5  C4   111.78  3.000
 WOO  C5   O5  C1   114.10  3.000
 WOO  H11  C6  H10  107.07  3.000
 WOO  H11  C6  O6   111.68  3.000
 WOO  H10  C6  O6   111.70  3.000
 WOO  H11  C6  C5   108.42  3.000
 WOO  H10  C6  C5   108.94  3.000
 WOO  O6   C6  C5   108.94  3.000
 WOO  H12  O6  C6   107.90  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
 WOO  chir_01  C1  O5  O1  C2  positiv
 WOO  chir_02  C2  O2  C1  C3  positiv
 WOO  chir_03  C3  O3  C2  C4  positiv
 WOO  chir_04  C4  O4  C5  C3  negativ
 WOO  chir_05  C5  O5  C4  C6  positiv

