# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 05:48:28 2020
#   Inital geometry file: a 49 line input string
#   Ligand name: (1R,2S,3S,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@H]1[C@H](O)[C@H]2CO[C@H](O2)[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
 4PW  4PW  '(1R,2S,3S,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol (non-preferred name)'  ligand  21  11  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4PW
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
 4PW  O3   O  OH1   0  -0.665   0.4782  -0.3829  -2.1564
 4PW  C3   C  CH1   0  -0.032  -0.5606  -0.1563  -1.2330
 4PW  C2   C  CH1   0   0.003  -0.4280   1.2186  -0.5483
 4PW  O1   O  OH1   0  -0.666  -1.7136   1.6316  -0.1549
 4PW  C4   C  CH1   0   0.065  -0.5260  -1.3290  -0.2315
 4PW  O4   O  OH1   0  -0.668  -1.7878  -1.5748   0.3352
 4PW  C5   C  CR15  0  -0.128   0.4151  -1.0380   0.9316
 4PW  O5   O  O     0  -0.480   0.0213   0.1725   1.5608
 4PW  C6   C  CH2   0  -0.173   1.8398  -0.6932   0.5020
 4PW  O6   O  O     0  -0.505   1.7844   0.7127   0.2911
 4PW  C1   C  CR15  0   0.211   0.4971   1.1370   0.6709
 4PW  H1   H  HOH1  0   0.453   0.5253   0.3666  -2.7580
 4PW  H2   H  HCH1  0   0.232  -1.5352  -0.1695  -1.7453
 4PW  H3   H  HCH1  0   0.226   0.0088   1.9261  -1.2692
 4PW  H4   H  HOH1  0   0.454  -1.6614   2.5406   0.1571
 4PW  H5   H  HCH1  0   0.227  -0.1503  -2.2119  -0.7676
 4PW  H6   H  HOH1  0   0.452  -2.4045  -1.7876  -0.3721
 4PW  H7   H  HCR5  0   0.271   0.3799  -1.8475   1.6624
 4PW  H8   H  HCH2  0   0.235   2.5525  -0.9216   1.2995
 4PW  H9   H  HCH2  0   0.237   2.1587  -1.2094  -0.4032
 4PW  H10  H  HCR5  0   0.252   0.5619   2.1008   1.1874

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
 4PW  O1  C2   single  1.406  0.020  1.406
 4PW  C2  C1   single  1.533  0.020  1.533
 4PW  C2  C3   single  1.542  0.020  1.542
 4PW  C1  O6   single  1.408  0.020  1.408
 4PW  C1  O5   single  1.396  0.020  1.396
 4PW  O3  C3   single  1.408  0.020  1.408
 4PW  O6  C6   single  1.423  0.020  1.423
 4PW  C3  C4   single  1.543  0.020  1.543
 4PW  O5  C5   single  1.420  0.020  1.420
 4PW  C6  C5   single  1.528  0.020  1.528
 4PW  C4  C5   single  1.524  0.020  1.524
 4PW  C4  O4   single  1.405  0.020  1.405
 4PW  O3  H1   single  0.850  0.020  0.980
 4PW  C3  H2   single  0.970  0.020  1.090
 4PW  C2  H3   single  0.970  0.020  1.090
 4PW  O1  H4   single  0.850  0.020  0.980
 4PW  C4  H5   single  0.970  0.020  1.090
 4PW  O4  H6   single  0.850  0.020  0.980
 4PW  C5  H7   single  0.970  0.020  1.090
 4PW  C6  H8   single  0.970  0.020  1.090
 4PW  C6  H9   single  0.970  0.020  1.090
 4PW  C1  H10  single  0.970  0.020  1.090

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
 4PW  H1   O3  C3  108.71  3.000
 4PW  H2   C3  C4  108.23  3.000
 4PW  H2   C3  C2  107.07  3.000
 4PW  C4   C3  C2  112.81  3.000
 4PW  H2   C3  O3  110.24  3.000
 4PW  C4   C3  O3  106.67  3.000
 4PW  C2   C3  O3  111.79  3.000
 4PW  H3   C2  C1  108.41  3.000
 4PW  H3   C2  O1  110.93  3.000
 4PW  C1   C2  O1  110.17  3.000
 4PW  H3   C2  C3  108.45  3.000
 4PW  C1   C2  C3  110.96  3.000
 4PW  O1   C2  C3  107.91  3.000
 4PW  H4   O1  C2  108.57  3.000
 4PW  H5   C4  C5  108.33  3.000
 4PW  H5   C4  O4  111.29  3.000
 4PW  C5   C4  O4  106.27  3.000
 4PW  H5   C4  C3  107.56  3.000
 4PW  O4   C4  C3  112.01  3.000
 4PW  C5   C4  C3  111.36  3.000
 4PW  H6   O4  C4  108.53  3.000
 4PW  H7   C5  C6  112.71  3.000
 4PW  H7   C5  O5  109.07  3.000
 4PW  C6   C5  O5  101.00  3.000
 4PW  H7   C5  C4  110.46  3.000
 4PW  C6   C5  C4  113.85  3.000
 4PW  O5   C5  C4  109.24  3.000
 4PW  C1   O5  C5  102.24  3.000
 4PW  H9   C6  H8  108.43  3.000
 4PW  H9   C6  O6  110.88  3.000
 4PW  H8   C6  O6  109.87  3.000
 4PW  H9   C6  C5  113.56  3.000
 4PW  H8   C6  C5  110.82  3.000
 4PW  O6   C6  C5  103.21  3.000
 4PW  C1   O6  C6  107.07  3.000
 4PW  H10  C1  O6  109.77  3.000
 4PW  H10  C1  O5  109.12  3.000
 4PW  O6   C1  O5  105.99  3.000
 4PW  H10  C1  C2  111.34  3.000
 4PW  O5   C1  C2  109.77  3.000
 4PW  O6   C1  C2  110.70  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
 4PW  Var_01  H8  C6  O6  C1  -113.77  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
 4PW  chir_01  C3  C2  O3  C4  negativ
 4PW  chir_02  C2  O1  C3  C1  positiv
 4PW  chir_03  C4  O4  C5  C3  positiv
 4PW  chir_04  C5  O5  C4  C6  negativ
 4PW  chir_05  C1  O6  O5  C2  positiv

