# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 11:26:04 2022
#   Inital geometry file: a 67 line input string
#   Ligand name: (2~{S},3~{R},4~{S},5~{S},6~{R})-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCO[C@H]1O[C@H](CO)[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
 BW3  BW3  "(2~{S},3~{R},4~{S},5~{S},6~{R})-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol"  D-saccharide  30  14  .  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_BW3
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
 BW3  C1   C  CH1   0   0.258  19.2348  -36.1423  36.6185
 BW3  C2   C  CH1   0  -0.026  18.4497  -35.4367  35.5099
 BW3  O2   O  OH1   0  -0.665  17.0589  -35.5721  35.6627
 BW3  C3   C  CH1   0   0.015  18.8243  -35.9837  34.1354
 BW3  O3   O  OH1   0  -0.666  18.2040  -35.2477  33.1107
 BW3  C4   C  CH1   0   0.025  20.3310  -35.8921  33.9552
 BW3  O4   O  OH1   0  -0.668  20.6709  -36.4958  32.7302
 BW3  C5   C  CH1   0  -0.014  21.0210  -36.6052  35.1266
 BW3  O5   O  O2    0  -0.504  20.6082  -36.0405  36.3625
 BW3  C6   C  CH2   0  -0.199  22.5318  -36.5501  35.0749
 BW3  O6   O  OH1   0  -0.667  22.9659  -35.2124  35.0201
 BW3  O1   O  O2    0  -0.493  18.7987  -37.4550  36.7122
 BW3  C7   C  CH2   0  -0.152  19.2951  -38.1670  37.8329
 BW3  C8   C  CH3   0  -0.687  18.5503  -39.4771  37.9471
 BW3  H1   H  HCH1  0   0.225  19.0869  -35.6187  37.5749
 BW3  H2   H  HCH1  0   0.227  18.7474  -34.3787  35.5425
 BW3  H3   H  HOH1  0   0.457  16.7571  -34.9508  36.3322
 BW3  H4   H  HCH1  0   0.207  18.5313  -37.0448  34.0840
 BW3  H5   H  HOH1  0   0.446  17.2553  -35.2591  33.2753
 BW3  H6   H  HCH1  0   0.220  20.6127  -34.8305  33.9661
 BW3  H7   H  HOH1  0   0.455  21.5093  -36.1329  32.4306
 BW3  H8   H  HCH1  0   0.227  20.7519  -37.6701  35.0804
 BW3  H9   H  HCH2  0   0.207  22.8635  -37.1266  34.2030
 BW3  H10  H  HCH2  0   0.217  22.9242  -37.0722  35.9580
 BW3  H11  H  HOH1  0   0.456  23.9150  -35.2094  34.8682
 BW3  H12  H  HCH2  0   0.209  20.3695  -38.3560  37.7323
 BW3  H13  H  HCH2  0   0.204  19.1582  -37.5715  38.7451
 BW3  H14  H  HCH3  0   0.231  18.9225  -40.0367  38.8050
 BW3  H15  H  HCH3  0   0.228  17.4812  -39.3175  38.0890
 BW3  H16  H  HCH3  0   0.230  18.6919  -40.0954  37.0601

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
 BW3  O4  C4   single  1.407  0.020  1.407
 BW3  O3  C3   single  1.406  0.020  1.406
 BW3  C4  C3   single  1.520  0.020  1.520
 BW3  C4  C5   single  1.535  0.020  1.535
 BW3  C3  C2   single  1.526  0.020  1.526
 BW3  C6  O6   single  1.408  0.020  1.408
 BW3  C6  C5   single  1.513  0.020  1.513
 BW3  C5  O5   single  1.420  0.020  1.420
 BW3  C2  O2   single  1.406  0.020  1.406
 BW3  C2  C1   single  1.531  0.020  1.531
 BW3  O5  C1   single  1.401  0.020  1.401
 BW3  C1  O1   single  1.386  0.020  1.386
 BW3  O1  C7   single  1.418  0.020  1.418
 BW3  C8  C7   single  1.511  0.020  1.511
 BW3  C1  H1   single  0.970  0.020  1.090
 BW3  C2  H2   single  0.970  0.020  1.090
 BW3  O2  H3   single  0.850  0.020  0.980
 BW3  C3  H4   single  0.970  0.020  1.090
 BW3  O3  H5   single  0.850  0.020  0.980
 BW3  C4  H6   single  0.970  0.020  1.090
 BW3  O4  H7   single  0.850  0.020  0.980
 BW3  C5  H8   single  0.970  0.020  1.090
 BW3  C6  H9   single  0.970  0.020  1.090
 BW3  C6  H10  single  0.970  0.020  1.090
 BW3  O6  H11  single  0.850  0.020  0.980
 BW3  C7  H12  single  0.970  0.020  1.090
 BW3  C7  H13  single  0.970  0.020  1.090
 BW3  C8  H14  single  0.970  0.020  1.090
 BW3  C8  H15  single  0.970  0.020  1.090
 BW3  C8  H16  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
 BW3  H1   C1  O1   110.46  3.000
 BW3  H1   C1  O5   104.84  3.000
 BW3  O1   C1  O5   112.93  3.000
 BW3  H1   C1  C2   109.95  3.000
 BW3  O1   C1  C2   108.91  3.000
 BW3  O5   C1  C2   109.70  3.000
 BW3  H2   C2  C3   107.76  3.000
 BW3  H2   C2  O2   110.94  3.000
 BW3  C3   C2  O2   107.83  3.000
 BW3  H2   C2  C1   106.45  3.000
 BW3  O2   C2  C1   112.61  3.000
 BW3  C3   C2  C1   111.17  3.000
 BW3  H3   O2  C2   108.89  3.000
 BW3  H4   C3  C4   108.43  3.000
 BW3  H4   C3  O3   110.65  3.000
 BW3  C4   C3  O3   108.63  3.000
 BW3  H4   C3  C2   108.77  3.000
 BW3  C4   C3  C2   109.18  3.000
 BW3  O3   C3  C2   111.13  3.000
 BW3  H5   O3  C3   107.69  3.000
 BW3  H6   C4  C5   109.04  3.000
 BW3  H6   C4  O4   111.18  3.000
 BW3  C5   C4  O4   110.88  3.000
 BW3  H6   C4  C3   108.13  3.000
 BW3  C5   C4  C3   109.09  3.000
 BW3  O4   C4  C3   108.46  3.000
 BW3  H7   O4  C4   108.66  3.000
 BW3  H8   C5  C6   106.16  3.000
 BW3  H8   C5  O5   110.52  3.000
 BW3  C6   C5  O5   107.79  3.000
 BW3  H8   C5  C4   107.93  3.000
 BW3  O5   C5  C4   110.41  3.000
 BW3  C6   C5  C4   113.95  3.000
 BW3  C5   O5  C1   114.53  3.000
 BW3  H10  C6  H9   106.34  3.000
 BW3  H10  C6  O6   111.89  3.000
 BW3  H9   C6  O6   112.05  3.000
 BW3  H10  C6  C5   108.18  3.000
 BW3  H9   C6  C5   108.07  3.000
 BW3  O6   C6  C5   110.12  3.000
 BW3  H11  O6  C6   108.28  3.000
 BW3  C7   O1  C1   114.76  3.000
 BW3  H13  C7  H12  106.99  3.000
 BW3  H13  C7  C8   110.24  3.000
 BW3  H12  C7  C8   109.92  3.000
 BW3  H13  C7  O1   109.92  3.000
 BW3  H12  C7  O1   110.95  3.000
 BW3  C8   C7  O1   108.82  3.000
 BW3  H16  C8  H15  108.44  3.000
 BW3  H16  C8  H14  107.75  3.000
 BW3  H15  C8  H14  107.92  3.000
 BW3  H16  C8  C7   111.47  3.000
 BW3  H15  C8  C7   111.48  3.000
 BW3  H14  C8  C7   109.65  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
 BW3  Var_01  C8   C7  O1  C1  169.74  30.0  3
 BW3  Var_02  H12  C7  O1  C1  -69.20  30.0  3
 BW3  Var_03  H13  C7  O1  C1   48.93  30.0  3
 BW3  Var_04  H14  C8  C7  O1  179.94  30.0  3
 BW3  Var_05  H15  C8  C7  O1  -60.62  30.0  3
 BW3  Var_06  H16  C8  C7  O1   60.72  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
 BW3  chir_01  C1  C2  O5  O1  positiv
 BW3  chir_02  C2  O2  C1  C3  negativ
 BW3  chir_03  C3  O3  C2  C4  positiv
 BW3  chir_04  C4  O4  C5  C3  positiv
 BW3  chir_05  C5  O5  C4  C6  negativ

