# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 13:45:43 2022
#   Inital geometry file: a 91 line input string
#   Ligand name: hexyl beta-D-galactopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCO[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
 BHG  BHG  'hexyl beta-D-galactopyranoside'  D-saccharide  42  18  .  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_BHG
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
 BHG  C1    C  CH1   0   0.298  18.0343  63.7564  46.2244
 BHG  O1    O  O2    0  -0.490  17.6490  64.8921  45.5600
 BHG  C2    C  CH1   0  -0.039  17.0451  62.6264  45.9182
 BHG  O2    O  OH1   0  -0.652  15.7471  62.9362  46.3551
 BHG  C3    C  CH1   0  -0.007  17.5584  61.3138  46.5272
 BHG  O3    O  OH1   0  -0.658  16.7397  60.2232  46.1987
 BHG  C4    C  CH1   0  -0.025  19.0230  61.0557  46.1565
 BHG  O4    O  OH1   0  -0.664  19.1451  60.6613  44.8055
 BHG  C5    C  CH1   0  -0.065  19.8527  62.2908  46.4874
 BHG  O5    O  O2    0  -0.497  19.3290  63.4039  45.7904
 BHG  C6    C  CH2   0  -0.156  21.3207  62.1318  46.1281
 BHG  O6    O  OH1   0  -0.656  22.1070  63.2307  46.5136
 BHG  C1'   C  CH2   0  -0.176  18.1786  66.1207  46.0430
 BHG  C2'   C  CH2   0  -0.442  17.0580  67.0931  46.3544
 BHG  C3'   C  CH2   0  -0.418  16.1526  66.6385  47.4928
 BHG  C4'   C  CH2   0  -0.403  15.0930  67.6701  47.8558
 BHG  C5'   C  CH2   0  -0.416  14.1759  67.2155  48.9847
 BHG  C6'   C  CH3   0  -0.659  13.1249  68.2550  49.3475
 BHG  H1    H  HCH1  0   0.181  18.0605  63.9231  47.3200
 BHG  H2    H  HCH1  0   0.237  16.9775  62.5214  44.8280
 BHG  HO2   H  HOH1  0   0.445  15.7417  62.9778  47.3186
 BHG  H3    H  HCH1  0   0.236  17.5137  61.4132  47.6200
 BHG  HO3   H  HOH1  0   0.439  16.9026  60.0037  45.2737
 BHG  H4    H  HCH1  0   0.253  19.3858  60.2130  46.7534
 BHG  HO4   H  HOH1  0   0.447  19.0673  61.4387  44.2401
 BHG  H5    H  HCH1  0   0.228  19.7769  62.4578  47.5759
 BHG  H61   H  HCH2  0   0.223  21.4322  62.0326  45.0469
 BHG  H62   H  HCH2  0   0.208  21.6761  61.1948  46.5754
 BHG  HO6   H  HOH1  0   0.446  22.1136  63.2782  47.4746
 BHG  H1'1  H  HCH2  0   0.228  18.8447  66.5400  45.2833
 BHG  H1'2  H  HCH2  0   0.210  18.7812  65.9548  46.9435
 BHG  H2'1  H  HCH2  0   0.222  16.4645  67.2742  45.4524
 BHG  H2'2  H  HCH2  0   0.220  17.5187  68.0521  46.6118
 BHG  H3'1  H  HCH2  0   0.206  16.7651  66.4249  48.3762
 BHG  H3'2  H  HCH2  0   0.213  15.6660  65.6967  47.2245
 BHG  H4'1  H  HCH2  0   0.206  14.4907  67.9034  46.9706
 BHG  H4'2  H  HCH2  0   0.206  15.5818  68.6074  48.1436
 BHG  H5'1  H  HCH2  0   0.209  14.7795  66.9813  49.8670
 BHG  H5'2  H  HCH2  0   0.209  13.6855  66.2802  48.6979
 BHG  H6'1  H  HCH3  0   0.215  12.4787  68.4764  48.4960
 BHG  H6'2  H  HCH3  0   0.215  13.5897  69.1925  49.6583
 BHG  H6'3  H  HCH3  0   0.224  12.4888  67.9150  50.1653

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
 BHG  C1   O1    single  1.371  0.020  1.371
 BHG  C1   C2    single  1.533  0.020  1.533
 BHG  C1   O5    single  1.410  0.020  1.410
 BHG  C1   H1    single  0.970  0.020  1.090
 BHG  O1   C1'   single  1.422  0.020  1.422
 BHG  C2   O2    single  1.404  0.020  1.404
 BHG  C2   C3    single  1.535  0.020  1.535
 BHG  C2   H2    single  0.970  0.020  1.090
 BHG  O2   HO2   single  0.850  0.020  0.980
 BHG  C3   O3    single  1.403  0.020  1.403
 BHG  C3   C4    single  1.533  0.020  1.533
 BHG  C3   H3    single  0.970  0.020  1.090
 BHG  O3   HO3   single  0.850  0.020  0.980
 BHG  C4   O4    single  1.413  0.020  1.413
 BHG  C4   C5    single  1.524  0.020  1.524
 BHG  C4   H4    single  0.970  0.020  1.090
 BHG  O4   HO4   single  0.850  0.020  0.980
 BHG  C5   O5    single  1.414  0.020  1.414
 BHG  C5   C6    single  1.520  0.020  1.520
 BHG  C5   H5    single  0.970  0.020  1.090
 BHG  C6   O6    single  1.405  0.020  1.405
 BHG  C6   H61   single  0.970  0.020  1.090
 BHG  C6   H62   single  0.970  0.020  1.090
 BHG  O6   HO6   single  0.850  0.020  0.980
 BHG  C1'  C2'   single  1.516  0.020  1.516
 BHG  C1'  H1'1  single  0.970  0.020  1.090
 BHG  C1'  H1'2  single  0.970  0.020  1.090
 BHG  C2'  C3'   single  1.524  0.020  1.524
 BHG  C2'  H2'1  single  0.970  0.020  1.090
 BHG  C2'  H2'2  single  0.970  0.020  1.090
 BHG  C3'  C4'   single  1.523  0.020  1.523
 BHG  C3'  H3'1  single  0.970  0.020  1.090
 BHG  C3'  H3'2  single  0.970  0.020  1.090
 BHG  C4'  C5'   single  1.524  0.020  1.524
 BHG  C4'  H4'1  single  0.970  0.020  1.090
 BHG  C4'  H4'2  single  0.970  0.020  1.090
 BHG  C5'  C6'   single  1.522  0.020  1.522
 BHG  C5'  H5'1  single  0.970  0.020  1.090
 BHG  C5'  H5'2  single  0.970  0.020  1.090
 BHG  C6'  H6'1  single  0.970  0.020  1.090
 BHG  C6'  H6'2  single  0.970  0.020  1.090
 BHG  C6'  H6'3  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
 BHG  H1    C1   O5    108.67  3.000
 BHG  H1    C1   C2    108.88  3.000
 BHG  O5    C1   C2    110.29  3.000
 BHG  H1    C1   O1    111.16  3.000
 BHG  O5    C1   O1    108.42  3.000
 BHG  C2    C1   O1    109.42  3.000
 BHG  C1'   O1   C1    116.51  3.000
 BHG  H2    C2   C3    109.44  3.000
 BHG  H2    C2   O2    105.86  3.000
 BHG  C3    C2   O2    111.98  3.000
 BHG  H2    C2   C1    107.99  3.000
 BHG  C3    C2   C1    109.59  3.000
 BHG  O2    C2   C1    111.83  3.000
 BHG  HO2   O2   C2    109.00  3.000
 BHG  H3    C3   C4    107.15  3.000
 BHG  H3    C3   O3    106.24  3.000
 BHG  C4    C3   O3    111.72  3.000
 BHG  H3    C3   C2    107.68  3.000
 BHG  C4    C3   C2    111.56  3.000
 BHG  O3    C3   C2    112.13  3.000
 BHG  HO3   O3   C3    107.64  3.000
 BHG  H4    C4   C5    108.97  3.000
 BHG  H4    C4   O4    106.14  3.000
 BHG  C5    C4   O4    112.76  3.000
 BHG  H4    C4   C3    108.33  3.000
 BHG  C5    C4   C3    109.34  3.000
 BHG  O4    C4   C3    111.16  3.000
 BHG  HO4   O4   C4    109.19  3.000
 BHG  H5    C5   C6    108.38  3.000
 BHG  H5    C5   O5    109.98  3.000
 BHG  C6    C5   O5    108.88  3.000
 BHG  H5    C5   C4    107.42  3.000
 BHG  C6    C5   C4    112.94  3.000
 BHG  O5    C5   C4    109.23  3.000
 BHG  C5    O5   C1    112.65  3.000
 BHG  H62   C6   H61   107.05  3.000
 BHG  H62   C6   O6    112.01  3.000
 BHG  H61   C6   O6    106.60  3.000
 BHG  H62   C6   C5    107.80  3.000
 BHG  H61   C6   C5    110.02  3.000
 BHG  O6    C6   C5    113.19  3.000
 BHG  HO6   O6   C6    108.45  3.000
 BHG  H1'2  C1'  H1'1  107.08  3.000
 BHG  H1'2  C1'  C2'   109.56  3.000
 BHG  H1'1  C1'  C2'   110.30  3.000
 BHG  H1'2  C1'  O1    110.67  3.000
 BHG  H1'1  C1'  O1    108.78  3.000
 BHG  C2'   C1'  O1    110.40  3.000
 BHG  H2'2  C2'  H2'1  106.08  3.000
 BHG  H2'2  C2'  C3'   109.62  3.000
 BHG  H2'1  C2'  C3'   110.04  3.000
 BHG  H2'2  C2'  C1'   107.41  3.000
 BHG  H2'1  C2'  C1'   109.73  3.000
 BHG  C3'   C2'  C1'   113.65  3.000
 BHG  H3'2  C3'  H3'1  106.18  3.000
 BHG  H3'2  C3'  C4'   109.41  3.000
 BHG  H3'1  C3'  C4'   109.19  3.000
 BHG  H3'2  C3'  C2'   109.76  3.000
 BHG  H3'1  C3'  C2'   109.16  3.000
 BHG  C4'   C3'  C2'   112.91  3.000
 BHG  H4'2  C4'  H4'1  105.98  3.000
 BHG  H4'2  C4'  C5'   109.22  3.000
 BHG  H4'1  C4'  C5'   109.34  3.000
 BHG  H4'2  C4'  C3'   109.38  3.000
 BHG  H4'1  C4'  C3'   109.52  3.000
 BHG  C5'   C4'  C3'   113.16  3.000
 BHG  H5'2  C5'  H5'1  106.00  3.000
 BHG  H5'2  C5'  C6'   109.68  3.000
 BHG  H5'1  C5'  C6'   109.56  3.000
 BHG  H5'2  C5'  C4'   109.30  3.000
 BHG  H5'1  C5'  C4'   109.22  3.000
 BHG  C6'   C5'  C4'   112.85  3.000
 BHG  H6'3  C6'  H6'2  107.61  3.000
 BHG  H6'3  C6'  H6'1  107.64  3.000
 BHG  H6'2  C6'  H6'1  107.46  3.000
 BHG  H6'3  C6'  C5'   111.63  3.000
 BHG  H6'2  C6'  C5'   111.12  3.000
 BHG  H6'1  C6'  C5'   111.18  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
 BHG  Var_01  C2'   C1'  O1   C1   -125.24  30.0  3
 BHG  Var_02  C3'   C2'  C1'  O1     64.84  30.0  3
 BHG  Var_03  C4'   C3'  C2'  C1'   176.01  30.0  3
 BHG  Var_04  C5'   C4'  C3'  C2'   179.44  30.0  3
 BHG  Var_05  C6'   C5'  C4'  C3'   179.66  30.0  3
 BHG  Var_06  H6'1  C6'  C5'  C4'    60.55  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
 BHG  chir_01  C1  O1  C2  O5  negativ
 BHG  chir_02  C2  O2  C1  C3  negativ
 BHG  chir_03  C3  O3  C2  C4  positiv
 BHG  chir_04  C4  O4  C5  C3  negativ
 BHG  chir_05  C5  O5  C4  C6  negativ

