# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 13:06:02 2022
#   Inital geometry file: a 103 line input string
#   Ligand name: octyl beta-D-galactopyranoside
#   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
 HSH  HSH  'octyl beta-D-galactopyranoside'  D-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_HSH
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
 HSH  C1A  C  CH3   0  -0.659  -1.3438   4.4879  16.4205
 HSH  C2A  C  CH2   0  -0.417  -0.8070   3.4904  15.4041
 HSH  C3A  C  CH2   0  -0.404  -1.5215   3.5734  14.0604
 HSH  C4A  C  CH2   0  -0.409  -1.0053   2.5664  13.0406
 HSH  C5A  C  CH2   0  -0.409  -1.7195   2.6502  11.6976
 HSH  C6A  C  CH2   0  -0.423  -1.2065   1.6332  10.6864
 HSH  C7   C  CH2   0  -0.465  -1.9114   1.7285   9.3387
 HSH  C8   C  CH2   0  -0.137  -1.3892   0.6925   8.3663
 HSH  O1   O  O2    0  -0.521  -2.0578   0.8457   7.1235
 HSH  C1   C  CH1   0   0.261  -1.7464  -0.0999   6.1447
 HSH  O5   O  O2    0  -0.493  -0.4318   0.0013   5.6811
 HSH  C5   C  CH1   0  -0.056  -0.0599   1.1353   4.9090
 HSH  C6   C  CH2   0  -0.190   0.2665   2.3419   5.7977
 HSH  O6   O  OH1   0  -0.670   0.9362   3.2906   4.9832
 HSH  C4   C  CH1   0   0.041  -1.0668   1.3760   3.7688
 HSH  O4   O  OH1   0  -0.688  -0.7792   2.5235   3.0109
 HSH  C3   C  CH1   0  -0.058  -2.5198   1.3656   4.2508
 HSH  O3   O  OH1   0  -0.676  -2.8807   2.5131   4.9846
 HSH  C2   C  CH1   0  -0.038  -2.7789   0.0673   5.0298
 HSH  O2   O  OH1   0  -0.663  -2.6522  -1.0675   4.2080
 HSH  H1A  H  HCH3  0   0.224  -0.8135   4.4192  17.3710
 HSH  H2A  H  HCH3  0   0.214  -1.2413   5.5128  16.0587
 HSH  H3A  H  HCH3  0   0.215  -2.4031   4.3156  16.6201
 HSH  H4A  H  HCH2  0   0.209   0.2639   3.6590  15.2546
 HSH  H5A  H  HCH2  0   0.209  -0.9012   2.4745  15.7995
 HSH  H6   H  HCH2  0   0.205  -2.5956   3.4192  14.2119
 HSH  H7   H  HCH2  0   0.205  -1.4160   4.5869  13.6579
 HSH  H8   H  HCH2  0   0.206   0.0688   2.7202  12.8892
 HSH  H9   H  HCH2  0   0.206  -1.1114   1.5531  13.4429
 HSH  H10  H  HCH2  0   0.209  -2.7944   2.5025  11.8476
 HSH  H11  H  HCH2  0   0.209  -1.6068   3.6602  11.2893
 HSH  H12  H  HCH2  0   0.214  -0.1299   1.7744  10.5440
 HSH  H13  H  HCH2  0   0.214  -1.3298   0.6235  11.0918
 HSH  H14  H  HCH2  0   0.224  -2.9889   1.5962   9.4742
 HSH  H15  H  HCH2  0   0.225  -1.7634   2.7291   8.9207
 HSH  H16  H  HCH2  0   0.212  -0.3074   0.8100   8.2442
 HSH  H17  H  HCH2  0   0.217  -1.5657  -0.3195   8.7539
 HSH  H1   H  HCH1  0   0.241  -1.8119  -1.1135   6.5625
 HSH  H5   H  HCH1  0   0.255   0.8896   0.8453   4.4465
 HSH  H61  H  HCH2  0   0.212  -0.6182   2.7866   6.2550
 HSH  H62  H  HCH2  0   0.224   0.9160   1.9969   6.6108
 HSH  HO6  H  HOH1  0   0.468   1.0312   4.1092   5.4803
 HSH  H4   H  HCH1  0   0.225  -0.9683   0.5140   3.0989
 HSH  HO4  H  HOH1  0   0.448  -0.2793   3.1444   3.5597
 HSH  H3   H  HCH1  0   0.240  -3.1604   1.3625   3.3594
 HSH  HO3  H  HOH1  0   0.449  -2.7016   2.3590   5.9196
 HSH  H2   H  HCH1  0   0.240  -3.7751   0.1150   5.4909
 HSH  HO2  H  HOH1  0   0.457  -3.3260  -1.0223   3.5220

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
 HSH  C1A  C2A  single  1.522  0.020  1.522
 HSH  C2A  C3A  single  1.524  0.020  1.524
 HSH  C3A  C4A  single  1.523  0.020  1.523
 HSH  C4A  C5A  single  1.523  0.020  1.523
 HSH  C5A  C6A  single  1.523  0.020  1.523
 HSH  C6A  C7   single  1.524  0.020  1.524
 HSH  C7   C8   single  1.514  0.020  1.514
 HSH  C8   O1   single  1.420  0.020  1.420
 HSH  O1   C1   single  1.396  0.020  1.396
 HSH  C1   O5   single  1.398  0.020  1.398
 HSH  O5   C5   single  1.421  0.020  1.421
 HSH  C5   C6   single  1.534  0.020  1.534
 HSH  C6   O6   single  1.418  0.020  1.418
 HSH  C5   C4   single  1.540  0.020  1.540
 HSH  C4   O4   single  1.405  0.020  1.405
 HSH  C4   C3   single  1.531  0.020  1.531
 HSH  C3   O3   single  1.409  0.020  1.409
 HSH  C3   C2   single  1.536  0.020  1.536
 HSH  C1   C2   single  1.529  0.020  1.529
 HSH  C2   O2   single  1.407  0.020  1.407
 HSH  C1A  H1A  single  0.970  0.020  1.090
 HSH  C1A  H2A  single  0.970  0.020  1.090
 HSH  C1A  H3A  single  0.970  0.020  1.090
 HSH  C2A  H4A  single  0.970  0.020  1.090
 HSH  C2A  H5A  single  0.970  0.020  1.090
 HSH  C3A  H6   single  0.970  0.020  1.090
 HSH  C3A  H7   single  0.970  0.020  1.090
 HSH  C4A  H8   single  0.970  0.020  1.090
 HSH  C4A  H9   single  0.970  0.020  1.090
 HSH  C5A  H10  single  0.970  0.020  1.090
 HSH  C5A  H11  single  0.970  0.020  1.090
 HSH  C6A  H12  single  0.970  0.020  1.090
 HSH  C6A  H13  single  0.970  0.020  1.090
 HSH  C7   H14  single  0.970  0.020  1.090
 HSH  C7   H15  single  0.970  0.020  1.090
 HSH  C8   H16  single  0.970  0.020  1.090
 HSH  C8   H17  single  0.970  0.020  1.090
 HSH  C1   H1   single  0.970  0.020  1.090
 HSH  C5   H5   single  0.970  0.020  1.090
 HSH  C6   H61  single  0.970  0.020  1.090
 HSH  C6   H62  single  0.970  0.020  1.090
 HSH  O6   HO6  single  0.850  0.020  0.980
 HSH  C4   H4   single  0.970  0.020  1.090
 HSH  O4   HO4  single  0.850  0.020  0.980
 HSH  C3   H3   single  0.970  0.020  1.090
 HSH  O3   HO3  single  0.850  0.020  0.980
 HSH  C2   H2   single  0.970  0.020  1.090
 HSH  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
 HSH  H3A  C1A  H2A  107.45  3.000
 HSH  H3A  C1A  H1A  107.61  3.000
 HSH  H2A  C1A  H1A  107.60  3.000
 HSH  H3A  C1A  C2A  111.16  3.000
 HSH  H2A  C1A  C2A  111.15  3.000
 HSH  H1A  C1A  C2A  111.67  3.000
 HSH  H5A  C2A  H4A  106.06  3.000
 HSH  H5A  C2A  C3A  109.20  3.000
 HSH  H4A  C2A  C3A  109.26  3.000
 HSH  H5A  C2A  C1A  109.68  3.000
 HSH  H4A  C2A  C1A  109.60  3.000
 HSH  C3A  C2A  C1A  112.82  3.000
 HSH  H7   C3A  H6   105.98  3.000
 HSH  H7   C3A  C4A  109.45  3.000
 HSH  H6   C3A  C4A  109.37  3.000
 HSH  H7   C3A  C2A  109.22  3.000
 HSH  H6   C3A  C2A  109.27  3.000
 HSH  C4A  C3A  C2A  113.29  3.000
 HSH  H9   C4A  H8   105.99  3.000
 HSH  H9   C4A  C5A  109.23  3.000
 HSH  H8   C4A  C5A  109.28  3.000
 HSH  H9   C4A  C3A  109.44  3.000
 HSH  H8   C4A  C3A  109.38  3.000
 HSH  C5A  C4A  C3A  113.26  3.000
 HSH  H11  C5A  H10  106.04  3.000
 HSH  H11  C5A  C6A  109.48  3.000
 HSH  H10  C5A  C6A  109.36  3.000
 HSH  H11  C5A  C4A  109.34  3.000
 HSH  H10  C5A  C4A  109.39  3.000
 HSH  C6A  C5A  C4A  113.00  3.000
 HSH  H13  C6A  H12  106.13  3.000
 HSH  H13  C6A  C7   109.45  3.000
 HSH  H12  C6A  C7   109.38  3.000
 HSH  H13  C6A  C5A  109.38  3.000
 HSH  H12  C6A  C5A  109.35  3.000
 HSH  C7   C6A  C5A  112.93  3.000
 HSH  H15  C7   H14  106.92  3.000
 HSH  H15  C7   C8   109.50  3.000
 HSH  H14  C7   C8   109.67  3.000
 HSH  H15  C7   C6A  109.41  3.000
 HSH  H14  C7   C6A  109.78  3.000
 HSH  C8   C7   C6A  111.45  3.000
 HSH  H17  C8   H16  107.28  3.000
 HSH  H17  C8   O1   109.44  3.000
 HSH  H16  C8   O1   110.87  3.000
 HSH  H17  C8   C7   110.40  3.000
 HSH  H16  C8   C7   109.82  3.000
 HSH  O1   C8   C7   109.03  3.000
 HSH  C1   O1   C8   115.83  3.000
 HSH  H1   C1   C2   109.76  3.000
 HSH  H1   C1   O5   104.42  3.000
 HSH  C2   C1   O5   112.67  3.000
 HSH  H1   C1   O1   110.18  3.000
 HSH  C2   C1   O1   106.65  3.000
 HSH  O5   C1   O1   113.16  3.000
 HSH  C5   O5   C1   118.95  3.000
 HSH  H5   C5   C4   107.19  3.000
 HSH  H5   C5   C6   105.58  3.000
 HSH  C4   C5   C6   116.44  3.000
 HSH  H5   C5   O5   104.18  3.000
 HSH  C4   C5   O5   110.84  3.000
 HSH  C6   C5   O5   111.63  3.000
 HSH  H62  C6   H61  107.33  3.000
 HSH  H62  C6   O6   110.89  3.000
 HSH  H61  C6   O6   110.55  3.000
 HSH  H62  C6   C5   107.96  3.000
 HSH  H61  C6   C5   113.02  3.000
 HSH  O6   C6   C5   107.09  3.000
 HSH  HO6  O6   C6   108.60  3.000
 HSH  H4   C4   C3   105.80  3.000
 HSH  H4   C4   O4   107.11  3.000
 HSH  C3   C4   O4   111.70  3.000
 HSH  H4   C4   C5   105.71  3.000
 HSH  C3   C4   C5   112.73  3.000
 HSH  O4   C4   C5   113.15  3.000
 HSH  HO4  O4   C4   108.90  3.000
 HSH  H3   C3   C2   108.12  3.000
 HSH  H3   C3   O3   106.01  3.000
 HSH  C2   C3   O3   112.40  3.000
 HSH  H3   C3   C4   107.35  3.000
 HSH  C2   C3   C4   109.00  3.000
 HSH  O3   C3   C4   113.67  3.000
 HSH  HO3  O3   C3   109.10  3.000
 HSH  H2   C2   O2   111.21  3.000
 HSH  H2   C2   C3   109.21  3.000
 HSH  O2   C2   C3   111.73  3.000
 HSH  H2   C2   C1   108.12  3.000
 HSH  O2   C2   C1   106.08  3.000
 HSH  C3   C2   C1   110.39  3.000
 HSH  HO2  O2   C2   108.39  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
 HSH  Var_01  H16  C8   O1   C1     63.06  30.0  1
 HSH  Var_02  C4A  C3A  C2A  C1A  -179.22  30.0  3
 HSH  Var_03  C5A  C4A  C3A  C2A  -179.98  30.0  3
 HSH  Var_04  C6A  C5A  C4A  C3A  -179.53  30.0  3
 HSH  Var_05  C7   C6A  C5A  C4A  -179.37  30.0  3
 HSH  Var_06  C8   C7   C6A  C5A  -179.25  30.0  3
 HSH  Var_07  O1   C8   C7   C6A  -178.75  30.0  3
 HSH  Var_08  H1A  C1A  C2A  C3A  -179.44  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
 HSH  chir_01  C1  O1  O5  C2  positiv
 HSH  chir_02  C5  O5  C6  C4  positiv
 HSH  chir_03  C4  O4  C5  C3  negativ
 HSH  chir_04  C3  O3  C4  C2  negativ
 HSH  chir_05  C2  O2  C3  C1  positiv

