# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 18:40:40 2022
#   Inital geometry file: a 59 line input string
#   Ligand name: methyl 6-deoxy-alpha-L-galactopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[C@@H]1O[C@@H](C)[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
 MFU  MFU  'methyl 6-deoxy-alpha-L-galactopyranoside'  L-saccharide  26  12  .  2019-10-31  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_MFU
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
 MFU  C1   C  CH1   0   0.263  4.2276  -10.3666  6.6247
 MFU  C2   C  CH1   0   0.008  4.6421   -9.2643  5.6497
 MFU  C3   C  CH1   0   0.002  3.4150   -8.4868  5.1848
 MFU  C4   C  CH1   0  -0.013  2.6396   -7.9544  6.3908
 MFU  C5   C  CH1   0   0.017  2.3033   -9.1357  7.3054
 MFU  C6   C  CH3   0  -0.703  1.5915   -8.7299  8.5796
 MFU  O1   O  O2    0  -0.490  3.5332  -11.3425  5.9200
 MFU  O2   O  OH1   0  -0.670  5.3393   -9.8539  4.5830
 MFU  O3   O  OH1   0  -0.670  3.8673   -7.4748  4.3175
 MFU  O4   O  OH1   0  -0.668  3.4168   -6.9721  7.0309
 MFU  O5   O  O2    0  -0.500  3.4871   -9.8307  7.6830
 MFU  CM   C  CH3   0  -0.405  3.2665  -12.5154  6.6562
 MFU  H1   H  HCH1  0   0.228  5.1205  -10.8028  7.0962
 MFU  H2   H  HCH1  0   0.220  5.2959   -8.5813  6.2107
 MFU  H3   H  HCH1  0   0.220  2.7455   -9.1788  4.6551
 MFU  H4   H  HCH1  0   0.223  1.6872   -7.5329  6.0338
 MFU  H5   H  HCH1  0   0.217  1.6354   -9.8011  6.7416
 MFU  H61  H  HCH3  0   0.246  1.2985   -9.6082  9.1546
 MFU  H62  H  HCH3  0   0.228  2.2174   -8.1055  9.2183
 MFU  H63  H  HCH3  0   0.235  0.6844   -8.1741  8.3402
 MFU  HO2  H  HOH1  0   0.448  5.5931   -9.1503  3.9770
 MFU  HO3  H  HOH1  0   0.453  3.1125   -7.1179  3.8390
 MFU  HO4  H  HOH1  0   0.454  2.8624   -6.5019  7.6602
 MFU  HM1  H  HCH3  0   0.234  2.8903  -13.2606  5.9571
 MFU  HM2  H  HCH3  0   0.209  4.1724  -12.9109  7.1293
 MFU  HM3  H  HCH3  0   0.215  2.5136  -12.3620  7.4341

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
 MFU  C1  C2   single  1.529  0.020  1.529
 MFU  C1  O1   single  1.390  0.020  1.390
 MFU  C1  O5   single  1.398  0.020  1.398
 MFU  C1  H1   single  0.970  0.020  1.090
 MFU  C2  C3   single  1.525  0.020  1.525
 MFU  C2  O2   single  1.404  0.020  1.404
 MFU  C2  H2   single  0.970  0.020  1.090
 MFU  C3  C4   single  1.529  0.020  1.529
 MFU  C3  O3   single  1.407  0.020  1.407
 MFU  C3  H3   single  0.970  0.020  1.090
 MFU  C4  C5   single  1.531  0.020  1.531
 MFU  C4  O4   single  1.407  0.020  1.407
 MFU  C4  H4   single  0.970  0.020  1.090
 MFU  C5  C6   single  1.515  0.020  1.515
 MFU  C5  O5   single  1.424  0.020  1.424
 MFU  C5  H5   single  0.970  0.020  1.090
 MFU  C6  H61  single  0.970  0.020  1.090
 MFU  C6  H62  single  0.970  0.020  1.090
 MFU  C6  H63  single  0.970  0.020  1.090
 MFU  O1  CM   single  1.410  0.020  1.410
 MFU  O2  HO2  single  0.850  0.020  0.980
 MFU  O3  HO3  single  0.850  0.020  0.980
 MFU  O4  HO4  single  0.850  0.020  0.980
 MFU  CM  HM1  single  0.970  0.020  1.090
 MFU  CM  HM2  single  0.970  0.020  1.090
 MFU  CM  HM3  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
 MFU  H1   C1  O5   104.92  3.000
 MFU  H1   C1  O1   110.16  3.000
 MFU  O5   C1  O1   112.85  3.000
 MFU  H1   C1  C2   109.83  3.000
 MFU  O5   C1  C2   110.47  3.000
 MFU  O1   C1  C2   108.57  3.000
 MFU  H2   C2  O2   110.68  3.000
 MFU  H2   C2  C3   108.50  3.000
 MFU  O2   C2  C3   112.45  3.000
 MFU  H2   C2  C1   106.49  3.000
 MFU  O2   C2  C1   108.44  3.000
 MFU  C3   C2  C1   110.11  3.000
 MFU  H3   C3  O3   110.58  3.000
 MFU  H3   C3  C4   106.88  3.000
 MFU  O3   C3  C4   113.48  3.000
 MFU  H3   C3  C2   108.43  3.000
 MFU  O3   C3  C2   107.20  3.000
 MFU  C4   C3  C2   110.18  3.000
 MFU  H4   C4  O4   110.99  3.000
 MFU  H4   C4  C5   107.40  3.000
 MFU  O4   C4  C5   112.84  3.000
 MFU  H4   C4  C3   108.43  3.000
 MFU  O4   C4  C3   108.77  3.000
 MFU  C5   C4  C3   108.29  3.000
 MFU  H5   C5  O5   110.24  3.000
 MFU  H5   C5  C6   107.96  3.000
 MFU  O5   C5  C6   107.36  3.000
 MFU  H5   C5  C4   107.11  3.000
 MFU  O5   C5  C4   110.63  3.000
 MFU  C6   C5  C4   113.51  3.000
 MFU  H63  C6  H62  108.31  3.000
 MFU  H63  C6  H61  107.64  3.000
 MFU  H62  C6  H61  107.86  3.000
 MFU  H63  C6  C5   110.04  3.000
 MFU  H62  C6  C5   112.10  3.000
 MFU  H61  C6  C5   110.74  3.000
 MFU  CM   O1  C1   114.44  3.000
 MFU  HO2  O2  C2   107.59  3.000
 MFU  HO3  O3  C3   108.72  3.000
 MFU  HO4  O4  C4   108.71  3.000
 MFU  C5   O5  C1   115.26  3.000
 MFU  HM3  CM  HM2  108.22  3.000
 MFU  HM3  CM  HM1  108.35  3.000
 MFU  HM2  CM  HM1  108.41  3.000
 MFU  HM3  CM  O1   112.64  3.000
 MFU  HM2  CM  O1   111.67  3.000
 MFU  HM1  CM  O1   107.42  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
 MFU  Var_01  HM1  CM  O1  C1  -169.83  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
 MFU  chir_01  C1  C2  O1  O5  positiv
 MFU  chir_02  C2  O2  C1  C3  positiv
 MFU  chir_03  C3  O3  C2  C4  negativ
 MFU  chir_04  C4  O4  C5  C3  positiv
 MFU  chir_05  C5  O5  C4  C6  positiv

