# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 23:05:48 2022
#   Inital geometry file: a 103 line input string
#   Ligand name: octyl alpha-L-altropyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCO[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
 HSG  HSG  'octyl alpha-L-altropyranoside'  L-saccharide  48  20  .  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_HSG
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
 HSG  C1A  C  CH3   0  -0.660  7.5427  -0.9390  -2.0936
 HSG  C2A  C  CH2   0  -0.416  6.5742  -0.2334  -1.1545
 HSG  C3A  C  CH2   0  -0.404  7.1239   1.0800  -0.6122
 HSG  C4A  C  CH2   0  -0.409  6.1515   1.8065   0.3076
 HSG  C5A  C  CH2   0  -0.410  6.6969   3.1227   0.8462
 HSG  C6A  C  CH2   0  -0.411  5.7007   3.8579   1.7330
 HSG  C7   C  CH2   0  -0.459  6.2191   5.2076   2.2166
 HSG  C8   C  CH2   0  -0.158  5.2680   5.9288   3.1505
 HSG  O1   O  O2    0  -0.491  4.0427   6.1368   2.4721
 HSG  C1   C  CH1   0   0.259  3.1164   6.9195   3.1386
 HSG  O5   O  O2    0  -0.510  2.7122   6.3794   4.3691
 HSG  C5   C  CH1   0  -0.033  2.0421   5.1265   4.3027
 HSG  C6   C  CH2   0  -0.167  1.7883   4.6804   5.7325
 HSG  O6   O  OH1   0  -0.661  2.9731   4.4452   6.4563
 HSG  C4   C  CH1   0   0.010  0.7426   5.2872   3.5061
 HSG  O4   O  OH1   0  -0.663  0.0209   4.0856   3.4118
 HSG  C3   C  CH1   0  -0.035  1.0362   5.8692   2.1218
 HSG  O3   O  OH1   0  -0.667  1.6576   4.8406   1.3867
 HSG  C2   C  CH1   0  -0.033  1.9048   7.1343   2.2284
 HSG  O2   O  OH1   0  -0.660  1.1392   8.2282   2.6798
 HSG  H1A  H  HCH3  0   0.224  7.1474  -1.8977  -2.4316
 HSG  H2A  H  HCH3  0   0.215  7.7454  -0.3344  -2.9795
 HSG  H3A  H  HCH3  0   0.214  8.4985  -1.1314  -1.6023
 HSG  H4A  H  HCH2  0   0.209  5.6323  -0.0407  -1.6773
 HSG  H5A  H  HCH2  0   0.209  6.3255  -0.8946  -0.3186
 HSG  H6   H  HCH2  0   0.205  8.0583   0.8858  -0.0742
 HSG  H7   H  HCH2  0   0.204  7.3892   1.7344  -1.4502
 HSG  H8   H  HCH2  0   0.205  5.2173   2.0009  -0.2312
 HSG  H9   H  HCH2  0   0.206  5.8851   1.1526   1.1455
 HSG  H10  H  HCH2  0   0.207  7.6200   2.9356   1.4053
 HSG  H11  H  HCH2  0   0.206  6.9781   3.7671   0.0055
 HSG  H12  H  HCH2  0   0.213  4.7678   3.9957   1.1801
 HSG  H13  H  HCH2  0   0.207  5.4511   3.2339   2.5988
 HSG  H14  H  HCH2  0   0.223  7.1621   5.0666   2.7533
 HSG  H15  H  HCH2  0   0.219  6.4488   5.8471   1.3583
 HSG  H16  H  HCH2  0   0.205  5.1167   5.3309   4.0571
 HSG  H17  H  HCH2  0   0.214  5.6973   6.8907   3.4631
 HSG  H1   H  HCH1  0   0.226  3.5516   7.8961   3.3998
 HSG  H5   H  HCH1  0   0.225  2.6787   4.3747   3.8128
 HSG  H61  H  HCH2  0   0.218  1.2431   5.4657   6.2637
 HSG  H62  H  HCH2  0   0.209  1.1431   3.7959   5.7139
 HSG  HO6  H  HOH1  0   0.445  3.4062   3.6706   6.0833
 HSG  H4   H  HCH1  0   0.240  0.0962   5.9876   4.0474
 HSG  HO4  H  HOH1  0   0.443  0.4735   3.5207   2.7743
 HSG  H3   H  HCH1  0   0.235  0.0844   6.1593   1.6550
 HSG  HO3  H  HOH1  0   0.459  1.7316   5.1084   0.4657
 HSG  H2   H  HCH1  0   0.251  2.2567   7.4091   1.2292
 HSG  HO2  H  HOH1  0   0.445  0.9383   8.1182   3.6156

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
 HSG  C1A  C2A  single  1.522  0.020  1.522
 HSG  C2A  C3A  single  1.524  0.020  1.524
 HSG  C3A  C4A  single  1.523  0.020  1.523
 HSG  C4A  C5A  single  1.523  0.020  1.523
 HSG  C5A  C6A  single  1.523  0.020  1.523
 HSG  C6A  C7   single  1.525  0.020  1.525
 HSG  C7   C8   single  1.516  0.020  1.516
 HSG  C8   O1   single  1.416  0.020  1.416
 HSG  O1   C1   single  1.384  0.020  1.384
 HSG  C1   O5   single  1.403  0.020  1.403
 HSG  O5   C5   single  1.422  0.020  1.422
 HSG  C5   C6   single  1.519  0.020  1.519
 HSG  C6   O6   single  1.408  0.020  1.408
 HSG  C5   C4   single  1.533  0.020  1.533
 HSG  C4   O4   single  1.405  0.020  1.405
 HSG  C4   C3   single  1.530  0.020  1.530
 HSG  C3   O3   single  1.409  0.020  1.409
 HSG  C3   C2   single  1.538  0.020  1.538
 HSG  C1   C2   single  1.531  0.020  1.531
 HSG  C2   O2   single  1.409  0.020  1.409
 HSG  C1A  H1A  single  0.970  0.020  1.090
 HSG  C1A  H2A  single  0.970  0.020  1.090
 HSG  C1A  H3A  single  0.970  0.020  1.090
 HSG  C2A  H4A  single  0.970  0.020  1.090
 HSG  C2A  H5A  single  0.970  0.020  1.090
 HSG  C3A  H6   single  0.970  0.020  1.090
 HSG  C3A  H7   single  0.970  0.020  1.090
 HSG  C4A  H8   single  0.970  0.020  1.090
 HSG  C4A  H9   single  0.970  0.020  1.090
 HSG  C5A  H10  single  0.970  0.020  1.090
 HSG  C5A  H11  single  0.970  0.020  1.090
 HSG  C6A  H12  single  0.970  0.020  1.090
 HSG  C6A  H13  single  0.970  0.020  1.090
 HSG  C7   H14  single  0.970  0.020  1.090
 HSG  C7   H15  single  0.970  0.020  1.090
 HSG  C8   H16  single  0.970  0.020  1.090
 HSG  C8   H17  single  0.970  0.020  1.090
 HSG  C1   H1   single  0.970  0.020  1.090
 HSG  C5   H5   single  0.970  0.020  1.090
 HSG  C6   H61  single  0.970  0.020  1.090
 HSG  C6   H62  single  0.970  0.020  1.090
 HSG  O6   HO6  single  0.850  0.020  0.980
 HSG  C4   H4   single  0.970  0.020  1.090
 HSG  O4   HO4  single  0.850  0.020  0.980
 HSG  C3   H3   single  0.970  0.020  1.090
 HSG  O3   HO3  single  0.850  0.020  0.980
 HSG  C2   H2   single  0.970  0.020  1.090
 HSG  O2   HO2  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
 HSG  H3A  C1A  H2A  107.48  3.000
 HSG  H3A  C1A  H1A  107.57  3.000
 HSG  H2A  C1A  H1A  107.62  3.000
 HSG  H3A  C1A  C2A  111.16  3.000
 HSG  H2A  C1A  C2A  111.22  3.000
 HSG  H1A  C1A  C2A  111.59  3.000
 HSG  H5A  C2A  H4A  106.00  3.000
 HSG  H5A  C2A  C3A  109.32  3.000
 HSG  H4A  C2A  C3A  109.19  3.000
 HSG  H5A  C2A  C1A  109.62  3.000
 HSG  H4A  C2A  C1A  109.54  3.000
 HSG  C3A  C2A  C1A  112.93  3.000
 HSG  H7   C3A  H6   105.95  3.000
 HSG  H7   C3A  C4A  109.37  3.000
 HSG  H6   C3A  C4A  109.43  3.000
 HSG  H7   C3A  C2A  109.26  3.000
 HSG  H6   C3A  C2A  109.25  3.000
 HSG  C4A  C3A  C2A  113.32  3.000
 HSG  H9   C4A  H8   105.94  3.000
 HSG  H9   C4A  C5A  109.41  3.000
 HSG  H8   C4A  C5A  109.01  3.000
 HSG  H9   C4A  C3A  109.42  3.000
 HSG  H8   C4A  C3A  109.39  3.000
 HSG  C5A  C4A  C3A  113.40  3.000
 HSG  H11  C5A  H10  106.01  3.000
 HSG  H11  C5A  C6A  109.31  3.000
 HSG  H10  C5A  C6A  109.66  3.000
 HSG  H11  C5A  C4A  109.19  3.000
 HSG  H10  C5A  C4A  109.55  3.000
 HSG  C6A  C5A  C4A  112.88  3.000
 HSG  H13  C6A  H12  106.08  3.000
 HSG  H13  C6A  C7   109.32  3.000
 HSG  H12  C6A  C7   109.82  3.000
 HSG  H13  C6A  C5A  109.52  3.000
 HSG  H12  C6A  C5A  108.94  3.000
 HSG  C7   C6A  C5A  112.94  3.000
 HSG  H15  C7   H14  106.20  3.000
 HSG  H15  C7   C8   109.68  3.000
 HSG  H14  C7   C8   107.46  3.000
 HSG  H15  C7   C6A  109.87  3.000
 HSG  H14  C7   C6A  109.55  3.000
 HSG  C8   C7   C6A  113.79  3.000
 HSG  H17  C8   H16  107.22  3.000
 HSG  H17  C8   O1   110.24  3.000
 HSG  H16  C8   O1   110.90  3.000
 HSG  H17  C8   C7   110.29  3.000
 HSG  H16  C8   C7   109.66  3.000
 HSG  O1   C8   C7   108.53  3.000
 HSG  C1   O1   C8   115.57  3.000
 HSG  H1   C1   C2   109.24  3.000
 HSG  H1   C1   O5   104.32  3.000
 HSG  C2   C1   O5   110.34  3.000
 HSG  H1   C1   O1   110.58  3.000
 HSG  C2   C1   O1   108.83  3.000
 HSG  O5   C1   O1   113.42  3.000
 HSG  C5   O5   C1   115.71  3.000
 HSG  H5   C5   C4   109.32  3.000
 HSG  H5   C5   C6   108.37  3.000
 HSG  C4   C5   C6   112.23  3.000
 HSG  H5   C5   O5   110.50  3.000
 HSG  C4   C5   O5   109.35  3.000
 HSG  C6   C5   O5   107.06  3.000
 HSG  H62  C6   H61  107.13  3.000
 HSG  H62  C6   O6   111.69  3.000
 HSG  H61  C6   O6   106.83  3.000
 HSG  H62  C6   C5   108.65  3.000
 HSG  H61  C6   C5   109.25  3.000
 HSG  O6   C6   C5   113.10  3.000
 HSG  HO6  O6   C6   108.29  3.000
 HSG  H4   C4   C3   108.48  3.000
 HSG  H4   C4   O4   106.06  3.000
 HSG  C3   C4   O4   111.29  3.000
 HSG  H4   C4   C5   108.08  3.000
 HSG  C3   C4   C5   110.33  3.000
 HSG  O4   C4   C5   112.38  3.000
 HSG  HO4  O4   C4   107.71  3.000
 HSG  H3   C3   C2   107.53  3.000
 HSG  H3   C3   O3   110.68  3.000
 HSG  C2   C3   O3   112.80  3.000
 HSG  H3   C3   C4   108.57  3.000
 HSG  C2   C3   C4   111.01  3.000
 HSG  O3   C3   C4   106.20  3.000
 HSG  HO3  O3   C3   109.29  3.000
 HSG  H2   C2   O2   105.80  3.000
 HSG  H2   C2   C3   108.95  3.000
 HSG  O2   C2   C3   110.71  3.000
 HSG  H2   C2   C1   108.89  3.000
 HSG  O2   C2   C1   110.39  3.000
 HSG  C3   C2   C1   111.88  3.000
 HSG  HO2  O2   C2   109.62  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
 HSG  Var_01  H16  C8   O1   C1     66.49  30.0  1
 HSG  Var_02  C4A  C3A  C2A  C1A   178.90  30.0  3
 HSG  Var_03  C5A  C4A  C3A  C2A  -179.76  30.0  3
 HSG  Var_04  C6A  C5A  C4A  C3A   178.40  30.0  3
 HSG  Var_05  C7   C6A  C5A  C4A  -177.15  30.0  3
 HSG  Var_06  C8   C7   C6A  C5A  -177.44  30.0  3
 HSG  Var_07  O1   C8   C7   C6A   -59.19  30.0  3
 HSG  Var_08  H1A  C1A  C2A  C3A   177.33  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
 HSG  chir_01  C1  O1  O5  C2  positiv
 HSG  chir_02  C5  O5  C6  C4  negativ
 HSG  chir_03  C4  O4  C5  C3  negativ
 HSG  chir_04  C3  O3  C4  C2  negativ
 HSG  chir_05  C2  O2  C3  C1  positiv

