# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 13:36:47 2022
#   Inital geometry file: a 103 line input string
#   Ligand name: octyl beta-L-talopyranoside
#   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
 HSJ  HSJ  'octyl beta-L-talopyranoside'  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 OK
;

data_comp_HSJ
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
 HSJ  C1A  C  CH3   0  -0.659  -0.7780   5.1200  -16.8472
 HSJ  C2A  C  CH2   0  -0.417  -0.2735   4.0823  -15.8538
 HSJ  C3A  C  CH2   0  -0.404  -1.0138   4.1283  -14.5224
 HSJ  C4A  C  CH2   0  -0.409  -0.5268   3.0862  -13.5231
 HSJ  C5A  C  CH2   0  -0.409  -1.2748   3.1316  -12.1966
 HSJ  C6A  C  CH2   0  -0.423  -0.8009   2.0780  -11.2029
 HSJ  C7   C  CH2   0  -0.463  -1.5542   2.1336   -9.8793
 HSJ  C8   C  CH2   0  -0.136  -1.0826   1.0663   -8.9128
 HSJ  O1   O  O2    0  -0.486  -1.8240   1.1744   -7.7118
 HSJ  C1   C  CH1   0   0.275  -1.5775   0.1778   -6.7816
 HSJ  O5   O  O2    0  -0.503  -0.3389   0.3091   -6.1377
 HSJ  C5   C  CH1   0  -0.025  -0.1524   1.3783   -5.2220
 HSJ  C6   C  CH2   0  -0.193   0.1162   2.7268   -5.9122
 HSJ  O6   O  OH1   0  -0.673   0.8768   3.5883   -5.0932
 HSJ  C4   C  CH1   0  -0.010  -1.2709   1.3745   -4.1730
 HSJ  O4   O  OH1   0  -0.675  -1.1300   2.5413   -3.3890
 HSJ  C3   C  CH1   0  -0.044  -2.6741   1.2923   -4.7797
 HSJ  O3   O  OH1   0  -0.651  -3.0642   2.4788   -5.4174
 HSJ  C2   C  CH1   0   0.001  -2.7062   0.1215   -5.7551
 HSJ  O2   O  OH1   0  -0.662  -3.9224  -0.0095   -6.4398
 HSJ  H1A  H  HCH3  0   0.215  -0.6627   6.1317  -16.4534
 HSJ  H2A  H  HCH3  0   0.224  -0.2348   5.0704  -17.7916
 HSJ  H3A  H  HCH3  0   0.215  -1.8370   4.9734  -17.0674
 HSJ  H4A  H  HCH2  0   0.209  -0.3711   3.0816  -16.2854
 HSJ  H5A  H  HCH2  0   0.209   0.7962   4.2325  -15.6782
 HSJ  H6   H  HCH2  0   0.205  -0.9103   5.1283  -14.0871
 HSJ  H7   H  HCH2  0   0.205  -2.0857   3.9867  -14.7003
 HSJ  H8   H  HCH2  0   0.206  -0.6285   2.0871  -13.9604
 HSJ  H9   H  HCH2  0   0.206   0.5441   3.2291  -13.3413
 HSJ  H10  H  HCH2  0   0.208  -1.1643   4.1270  -11.7531
 HSJ  H11  H  HCH2  0   0.208  -2.3465   2.9993  -12.3800
 HSJ  H12  H  HCH2  0   0.212  -0.9156   1.0832  -11.6462
 HSJ  H13  H  HCH2  0   0.212   0.2712   2.2073  -11.0200
 HSJ  H14  H  HCH2  0   0.221  -1.4204   3.1208   -9.4265
 HSJ  H15  H  HCH2  0   0.219  -2.6263   2.0116  -10.0614
 HSJ  H16  H  HCH2  0   0.204  -1.2247   0.0693   -9.3531
 HSJ  H17  H  HCH2  0   0.202  -0.0081   1.1843   -8.7268
 HSJ  H1   H  HCH1  0   0.223  -1.5138  -0.7979   -7.2848
 HSJ  H5   H  HCH1  0   0.244   0.7791   1.1225   -4.7063
 HSJ  H61  H  HCH2  0   0.223   0.7216   2.5282   -6.7997
 HSJ  H62  H  HCH2  0   0.206  -0.8069   3.2036   -6.2489
 HSJ  HO6  H  HOH1  0   0.443   0.3573   3.7597   -4.3009
 HSJ  H4   H  HCH1  0   0.238  -1.1343   0.4755   -3.5567
 HSJ  HO4  H  HOH1  0   0.466  -1.5918   2.4231   -2.5523
 HSJ  H3   H  HCH1  0   0.221  -3.3730   1.0563   -3.9578
 HSJ  HO3  H  HOH1  0   0.444  -2.9128   3.2004   -4.7970
 HSJ  H2   H  HCH1  0   0.225  -2.4987  -0.7743   -5.1509
 HSJ  HO2  H  HOH1  0   0.452  -4.6030  -0.2468   -5.8019

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
 HSJ  C1A  C2A  single  1.523  0.020  1.523
 HSJ  C2A  C3A  single  1.524  0.020  1.524
 HSJ  C3A  C4A  single  1.524  0.020  1.524
 HSJ  C4A  C5A  single  1.524  0.020  1.524
 HSJ  C5A  C6A  single  1.524  0.020  1.524
 HSJ  C6A  C7   single  1.524  0.020  1.524
 HSJ  C7   C8   single  1.515  0.020  1.515
 HSJ  C8   O1   single  1.416  0.020  1.416
 HSJ  O1   C1   single  1.385  0.020  1.385
 HSJ  C1   O5   single  1.402  0.020  1.402
 HSJ  O5   C5   single  1.420  0.020  1.420
 HSJ  C5   C6   single  1.538  0.020  1.538
 HSJ  C6   O6   single  1.411  0.020  1.411
 HSJ  C5   C4   single  1.534  0.020  1.534
 HSJ  C4   O4   single  1.413  0.020  1.413
 HSJ  C4   C3   single  1.531  0.020  1.531
 HSJ  C3   O3   single  1.402  0.020  1.402
 HSJ  C3   C2   single  1.524  0.020  1.524
 HSJ  C1   C2   single  1.527  0.020  1.527
 HSJ  C2   O2   single  1.402  0.020  1.402
 HSJ  C1A  H1A  single  0.970  0.020  1.090
 HSJ  C1A  H2A  single  0.970  0.020  1.090
 HSJ  C1A  H3A  single  0.970  0.020  1.090
 HSJ  C2A  H4A  single  0.970  0.020  1.090
 HSJ  C2A  H5A  single  0.970  0.020  1.090
 HSJ  C3A  H6   single  0.970  0.020  1.090
 HSJ  C3A  H7   single  0.970  0.020  1.090
 HSJ  C4A  H8   single  0.970  0.020  1.090
 HSJ  C4A  H9   single  0.970  0.020  1.090
 HSJ  C5A  H10  single  0.970  0.020  1.090
 HSJ  C5A  H11  single  0.970  0.020  1.090
 HSJ  C6A  H12  single  0.970  0.020  1.090
 HSJ  C6A  H13  single  0.970  0.020  1.090
 HSJ  C7   H14  single  0.970  0.020  1.090
 HSJ  C7   H15  single  0.970  0.020  1.090
 HSJ  C8   H16  single  0.970  0.020  1.090
 HSJ  C8   H17  single  0.970  0.020  1.090
 HSJ  C1   H1   single  0.970  0.020  1.090
 HSJ  C5   H5   single  0.970  0.020  1.090
 HSJ  C6   H61  single  0.970  0.020  1.090
 HSJ  C6   H62  single  0.970  0.020  1.090
 HSJ  O6   HO6  single  0.850  0.020  0.980
 HSJ  C4   H4   single  0.970  0.020  1.090
 HSJ  O4   HO4  single  0.850  0.020  0.980
 HSJ  C3   H3   single  0.970  0.020  1.090
 HSJ  O3   HO3  single  0.850  0.020  0.980
 HSJ  C2   H2   single  0.970  0.020  1.090
 HSJ  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
 HSJ  H3A  C1A  H2A  107.60  3.000
 HSJ  H3A  C1A  H1A  107.44  3.000
 HSJ  H2A  C1A  H1A  107.57  3.000
 HSJ  H3A  C1A  C2A  111.19  3.000
 HSJ  H2A  C1A  C2A  111.66  3.000
 HSJ  H1A  C1A  C2A  111.18  3.000
 HSJ  H5A  C2A  H4A  106.02  3.000
 HSJ  H5A  C2A  C3A  109.30  3.000
 HSJ  H4A  C2A  C3A  109.20  3.000
 HSJ  H5A  C2A  C1A  109.57  3.000
 HSJ  H4A  C2A  C1A  109.66  3.000
 HSJ  C3A  C2A  C1A  112.86  3.000
 HSJ  H7   C3A  H6   105.96  3.000
 HSJ  H7   C3A  C4A  109.31  3.000
 HSJ  H6   C3A  C4A  109.48  3.000
 HSJ  H7   C3A  C2A  109.24  3.000
 HSJ  H6   C3A  C2A  109.20  3.000
 HSJ  C4A  C3A  C2A  113.39  3.000
 HSJ  H9   C4A  H8   106.02  3.000
 HSJ  H9   C4A  C5A  109.36  3.000
 HSJ  H8   C4A  C5A  109.23  3.000
 HSJ  H9   C4A  C3A  109.39  3.000
 HSJ  H8   C4A  C3A  109.41  3.000
 HSJ  C5A  C4A  C3A  113.18  3.000
 HSJ  H11  C5A  H10  106.04  3.000
 HSJ  H11  C5A  C6A  109.26  3.000
 HSJ  H10  C5A  C6A  109.45  3.000
 HSJ  H11  C5A  C4A  109.33  3.000
 HSJ  H10  C5A  C4A  109.28  3.000
 HSJ  C6A  C5A  C4A  113.23  3.000
 HSJ  H13  C6A  H12  106.10  3.000
 HSJ  H13  C6A  C7   109.54  3.000
 HSJ  H12  C6A  C7   109.45  3.000
 HSJ  H13  C6A  C5A  109.37  3.000
 HSJ  H12  C6A  C5A  109.36  3.000
 HSJ  C7   C6A  C5A  112.79  3.000
 HSJ  H15  C7   H14  106.82  3.000
 HSJ  H15  C7   C8   109.43  3.000
 HSJ  H14  C7   C8   109.48  3.000
 HSJ  H15  C7   C6A  109.61  3.000
 HSJ  H14  C7   C6A  109.38  3.000
 HSJ  C8   C7   C6A  111.99  3.000
 HSJ  H17  C8   H16  106.99  3.000
 HSJ  H17  C8   O1   111.16  3.000
 HSJ  H16  C8   O1   109.96  3.000
 HSJ  H17  C8   C7   109.71  3.000
 HSJ  H16  C8   C7   110.07  3.000
 HSJ  O1   C8   C7   108.93  3.000
 HSJ  C1   O1   C8   114.93  3.000
 HSJ  H1   C1   C2   108.52  3.000
 HSJ  H1   C1   O5   104.00  3.000
 HSJ  C2   C1   O5   110.35  3.000
 HSJ  H1   C1   O1   109.96  3.000
 HSJ  C2   C1   O1   110.27  3.000
 HSJ  O5   C1   O1   113.47  3.000
 HSJ  C5   O5   C1   118.86  3.000
 HSJ  H5   C5   C4   107.32  3.000
 HSJ  H5   C5   C6   105.51  3.000
 HSJ  C4   C5   C6   115.87  3.000
 HSJ  H5   C5   O5   103.86  3.000
 HSJ  C4   C5   O5   110.09  3.000
 HSJ  C6   C5   O5   113.18  3.000
 HSJ  H62  C6   H61  107.29  3.000
 HSJ  H62  C6   O6   111.59  3.000
 HSJ  H61  C6   O6   106.48  3.000
 HSJ  H62  C6   C5   111.93  3.000
 HSJ  H61  C6   C5   107.57  3.000
 HSJ  O6   C6   C5   111.65  3.000
 HSJ  HO6  O6   C6   107.18  3.000
 HSJ  H4   C4   C3   107.00  3.000
 HSJ  H4   C4   O4   110.62  3.000
 HSJ  C3   C4   O4   110.84  3.000
 HSJ  H4   C4   C5   107.16  3.000
 HSJ  C3   C4   C5   113.42  3.000
 HSJ  O4   C4   C5   107.75  3.000
 HSJ  HO4  O4   C4   109.44  3.000
 HSJ  H3   C3   C2   107.38  3.000
 HSJ  H3   C3   O3   110.07  3.000
 HSJ  C2   C3   O3   110.67  3.000
 HSJ  H3   C3   C4   107.26  3.000
 HSJ  C2   C3   C4   108.31  3.000
 HSJ  O3   C3   C4   112.94  3.000
 HSJ  HO3  O3   C3   107.28  3.000
 HSJ  H2   C2   O2   110.84  3.000
 HSJ  H2   C2   C3   105.67  3.000
 HSJ  O2   C2   C3   113.74  3.000
 HSJ  H2   C2   C1   105.06  3.000
 HSJ  O2   C2   C1   108.45  3.000
 HSJ  C3   C2   C1   112.73  3.000
 HSJ  HO2  O2   C2   108.23  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
 HSJ  Var_01  H16  C8   O1   C1     53.71  30.0  2
 HSJ  Var_02  C4A  C3A  C2A  C1A   179.49  30.0  3
 HSJ  Var_03  C5A  C4A  C3A  C2A  -179.70  30.0  3
 HSJ  Var_04  C6A  C5A  C4A  C3A   179.25  30.0  3
 HSJ  Var_05  C7   C6A  C5A  C4A   179.92  30.0  3
 HSJ  Var_06  C8   C7   C6A  C5A   179.18  30.0  3
 HSJ  Var_07  O1   C8   C7   C6A  -179.86  30.0  3
 HSJ  Var_08  H1A  C1A  C2A  C3A    59.81  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
 HSJ  chir_01  C1  O1  O5  C2  negativ
 HSJ  chir_02  C5  O5  C6  C4  negativ
 HSJ  chir_03  C4  O4  C5  C3  positiv
 HSJ  chir_04  C3  O3  C4  C2  positiv
 HSJ  chir_05  C2  O2  C3  C1  positiv

