# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 17:53:20 2022
#   Inital geometry file: a 61 line input string
#   Ligand name: methyl beta-D-galactopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[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
 MBG  MBG  'methyl beta-D-galactopyranoside'  D-saccharide  27  13  .  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_MBG
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
 MBG  C1   C  CH1   0   0.315  54.2476  -12.4062  16.5972
 MBG  C2   C  CH1   0   0.001  52.9968  -12.2417  15.7411
 MBG  C3   C  CH1   0  -0.005  52.1765  -11.0832  16.3040
 MBG  C4   C  CH1   0  -0.021  51.8778  -11.2830  17.7901
 MBG  C5   C  CH1   0  -0.010  53.2121  -11.5027  18.5081
 MBG  C6   C  CH2   0  -0.165  53.0504  -11.7554  19.9908
 MBG  O1   O  O2    0  -0.487  54.9510  -13.5064  16.1650
 MBG  O2   O  OH1   0  -0.669  53.4034  -11.9863  14.4213
 MBG  O3   O  OH1   0  -0.667  51.0202  -10.9649  15.5132
 MBG  O4   O  OH1   0  -0.667  51.0008  -12.3734  17.9360
 MBG  O5   O  O2    0  -0.495  53.8910  -12.6031  17.9404
 MBG  O6   O  OH1   0  -0.663  54.3256  -11.7777  20.5861
 MBG  H1   H  HCH1  0   0.177  54.8623  -11.4873  16.5124
 MBG  H2   H  HCH1  0   0.214  52.4081  -13.1695  15.8061
 MBG  H3   H  HCH1  0   0.221  52.7959  -10.1763  16.2281
 MBG  H4   H  HCH1  0   0.232  51.4296  -10.3567  18.1780
 MBG  H5   H  HCH1  0   0.218  53.8091  -10.5832  18.3832
 MBG  H61  H  HCH2  0   0.202  52.4221  -10.9535  20.4019
 MBG  H62  H  HCH2  0   0.201  52.5155  -12.7001  20.1492
 MBG  H71  H  HCH3  0   0.237  56.7661  -14.4020  16.1253
 MBG  H72  H  HCH3  0   0.210  56.8295  -12.6671  16.4784
 MBG  H73  H  HCH3  0   0.216  56.3058  -13.8114  17.7292
 MBG  HO2  H  HOH1  0   0.448  52.6186  -11.7557  13.9127
 MBG  HO3  H  HOH1  0   0.455  50.6520  -10.0839  15.6323
 MBG  HO4  H  HOH1  0   0.456  50.5304  -12.2893  18.7701
 MBG  HO6  H  HOH1  0   0.454  54.2196  -12.0163  21.5113
 MBG  C7   C  CH3   0  -0.408  56.2719  -13.5922  16.6593

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
 MBG  C1  C2   single  1.525  0.020  1.525
 MBG  C1  O1   single  1.375  0.020  1.375
 MBG  C1  O5   single  1.404  0.020  1.404
 MBG  C1  H1   single  0.970  0.020  1.090
 MBG  C2  C3   single  1.527  0.020  1.527
 MBG  C2  O2   single  1.405  0.020  1.405
 MBG  C2  H2   single  0.970  0.020  1.090
 MBG  C3  C4   single  1.529  0.020  1.529
 MBG  C3  O3   single  1.406  0.020  1.406
 MBG  C3  H3   single  0.970  0.020  1.090
 MBG  C4  C5   single  1.531  0.020  1.531
 MBG  C4  O4   single  1.407  0.020  1.407
 MBG  C4  H4   single  0.970  0.020  1.090
 MBG  C5  C6   single  1.513  0.020  1.513
 MBG  C5  O5   single  1.412  0.020  1.412
 MBG  C5  H5   single  0.970  0.020  1.090
 MBG  C6  O6   single  1.407  0.020  1.407
 MBG  C6  H61  single  0.970  0.020  1.090
 MBG  C6  H62  single  0.970  0.020  1.090
 MBG  C7  O1   single  1.413  0.020  1.413
 MBG  C7  H71  single  0.970  0.020  1.090
 MBG  C7  H72  single  0.970  0.020  1.090
 MBG  C7  H73  single  0.970  0.020  1.090
 MBG  O2  HO2  single  0.850  0.020  0.980
 MBG  O3  HO3  single  0.850  0.020  0.980
 MBG  O4  HO4  single  0.850  0.020  0.980
 MBG  O6  HO6  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
 MBG  H1   C1  O5   109.28  3.000
 MBG  H1   C1  O1   110.82  3.000
 MBG  O5   C1  O1   108.56  3.000
 MBG  H1   C1  C2   108.81  3.000
 MBG  O5   C1  C2   110.12  3.000
 MBG  O1   C1  C2   109.23  3.000
 MBG  H2   C2  O2   111.32  3.000
 MBG  H2   C2  C3   109.29  3.000
 MBG  O2   C2  C3   111.34  3.000
 MBG  H2   C2  C1   108.35  3.000
 MBG  O2   C2  C1   108.04  3.000
 MBG  C3   C2  C1   108.40  3.000
 MBG  H3   C3  O3   110.77  3.000
 MBG  H3   C3  C4   106.53  3.000
 MBG  O3   C3  C4   113.39  3.000
 MBG  H3   C3  C2   107.30  3.000
 MBG  O3   C3  C2   107.36  3.000
 MBG  C4   C3  C2   111.35  3.000
 MBG  H4   C4  O4   111.23  3.000
 MBG  H4   C4  C5   108.10  3.000
 MBG  O4   C4  C5   112.54  3.000
 MBG  H4   C4  C3   108.20  3.000
 MBG  O4   C4  C3   108.90  3.000
 MBG  C5   C4  C3   107.72  3.000
 MBG  H5   C5  O5   110.11  3.000
 MBG  H5   C5  C6   107.93  3.000
 MBG  O5   C5  C6   108.38  3.000
 MBG  H5   C5  C4   107.39  3.000
 MBG  O5   C5  C4   110.01  3.000
 MBG  C6   C5  C4   112.98  3.000
 MBG  H62  C6  H61  107.19  3.000
 MBG  H62  C6  O6   111.53  3.000
 MBG  H61  C6  O6   111.81  3.000
 MBG  H62  C6  C5   109.72  3.000
 MBG  H61  C6  C5   107.82  3.000
 MBG  O6   C6  C5   108.69  3.000
 MBG  C7   O1  C1   114.63  3.000
 MBG  HO2  O2  C2   107.69  3.000
 MBG  HO3  O3  C3   108.80  3.000
 MBG  HO4  O4  C4   109.10  3.000
 MBG  C5   O5  C1   113.43  3.000
 MBG  HO6  O6  C6   108.13  3.000
 MBG  H73  C7  H72  108.38  3.000
 MBG  H73  C7  H71  108.48  3.000
 MBG  H72  C7  H71  108.44  3.000
 MBG  H73  C7  O1   112.56  3.000
 MBG  H72  C7  O1   111.52  3.000
 MBG  H71  C7  O1   107.34  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
 MBG  Var_01  H71  C7  O1  C1  -171.01  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
 MBG  chir_01  C1  C2  O1  O5  positiv
 MBG  chir_02  C2  O2  C1  C3  negativ
 MBG  chir_03  C3  O3  C2  C4  positiv
 MBG  chir_04  C4  O4  C5  C3  negativ
 MBG  chir_05  C5  O5  C4  C6  negativ

