# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 21 19:50:09 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: 2-hydroxyethyl 6-deoxy-beta-L-galactopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1O[C@H](OCCO)[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
 1CF  1CF  '2-hydroxyethyl 6-deoxy-beta-L-galactopyranoside'  L-saccharide  30  14  .  2023-02-15  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1CF
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
 1CF  C4   C  CH1   0   0.001   2.3645   0.5072   0.0063
 1CF  C5   C  CH1   0   0.013   1.3357   1.4533  -0.6221
 1CF  C6   C  CH3   0  -0.701   1.6280   2.9150  -0.3556
 1CF  C11  C  CH2   0  -0.183  -4.0373  -0.1390  -0.2137
 1CF  C12  C  CH2   0  -0.179  -2.6943   0.3677  -0.6700
 1CF  C3   C  CH1   0   0.023   1.9477  -0.9261  -0.2896
 1CF  O11  O  OH1   0  -0.671  -4.2414   0.2174   1.1340
 1CF  C1   C  CH1   0   0.301  -0.3983  -0.1245  -0.4527
 1CF  C2   C  CH1   0  -0.033   0.5160  -1.1754   0.1748
 1CF  O2   O  OH1   0  -0.672   0.1590  -2.4732  -0.2372
 1CF  O3   O  OH1   0  -0.669   2.8624  -1.8078   0.3066
 1CF  O4   O  OH1   0  -0.671   2.4599   0.6680   1.4004
 1CF  O5   O  O2    0  -0.497   0.0403   1.1672  -0.1258
 1CF  O1   O  O2    0  -0.498  -1.6704  -0.3011   0.0451
 1CF  H4   H  HCH1  0   0.233   3.3315   0.6947  -0.4827
 1CF  H5   H  HCH1  0   0.213   1.3638   1.2860  -1.7112
 1CF  H62  H  HCH3  0   0.237   2.6241   3.1712  -0.7170
 1CF  H61  H  HCH3  0   0.249   0.9138   3.5528  -0.8756
 1CF  H63  H  HCH3  0   0.230   1.5768   3.1535   0.7078
 1CF  H11  H  HCH2  0   0.205  -4.7927   0.3052  -0.8742
 1CF  H12  H  HCH2  0   0.201  -4.0849  -1.2257  -0.3616
 1CF  H21  H  HCH2  0   0.216  -2.5979   0.1749  -1.7456
 1CF  H22  H  HCH2  0   0.219  -2.6325   1.4518  -0.5251
 1CF  H3   H  HCH1  0   0.213   1.9633  -1.0326  -1.3871
 1CF  H6   H  HOH1  0   0.456  -5.1026  -0.1139   1.4033
 1CF  H1   H  HCH1  0   0.177  -0.3868  -0.2473  -1.5545
 1CF  H2   H  HCH1  0   0.225   0.4639  -1.0737   1.2680
 1CF  HO2  H  HOH1  0   0.456  -0.6682  -2.7145   0.1911
 1CF  HO3  H  HOH1  0   0.450   2.6000  -2.7059   0.0801
 1CF  HO4  H  HOH1  0   0.457   2.9182   1.4934   1.5835

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
 1CF  O11  C11  single  1.409  0.020  1.409
 1CF  C11  C12  single  1.506  0.020  1.506
 1CF  C12  O1   single  1.417  0.020  1.417
 1CF  O1   C1   single  1.377  0.020  1.377
 1CF  C1   O5   single  1.403  0.020  1.403
 1CF  C1   C2   single  1.528  0.020  1.528
 1CF  O5   C5   single  1.416  0.020  1.416
 1CF  C5   C6   single  1.514  0.020  1.514
 1CF  C5   C4   single  1.532  0.020  1.532
 1CF  O2   C2   single  1.408  0.020  1.408
 1CF  C2   C3   single  1.526  0.020  1.526
 1CF  C3   C4   single  1.522  0.020  1.522
 1CF  C3   O3   single  1.403  0.020  1.403
 1CF  C4   O4   single  1.407  0.020  1.407
 1CF  C4   H4   single  0.970  0.020  1.090
 1CF  C5   H5   single  0.970  0.020  1.090
 1CF  C6   H62  single  0.970  0.020  1.090
 1CF  C6   H61  single  0.970  0.020  1.090
 1CF  C6   H63  single  0.970  0.020  1.090
 1CF  C11  H11  single  0.970  0.020  1.090
 1CF  C11  H12  single  0.970  0.020  1.090
 1CF  C12  H21  single  0.970  0.020  1.090
 1CF  C12  H22  single  0.970  0.020  1.090
 1CF  C3   H3   single  0.970  0.020  1.090
 1CF  O11  H6   single  0.850  0.020  0.980
 1CF  C1   H1   single  0.970  0.020  1.090
 1CF  C2   H2   single  0.970  0.020  1.090
 1CF  O2   HO2  single  0.850  0.020  0.980
 1CF  O3   HO3  single  0.850  0.020  0.980
 1CF  O4   HO4  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
 1CF  H4   C4   O4   111.20  3.000
 1CF  H4   C4   C3   108.36  3.000
 1CF  O4   C4   C3   108.60  3.000
 1CF  H4   C4   C5   107.62  3.000
 1CF  O4   C4   C5   112.42  3.000
 1CF  C3   C4   C5   108.53  3.000
 1CF  H5   C5   O5   109.81  3.000
 1CF  H5   C5   C6   108.39  3.000
 1CF  O5   C5   C6   108.05  3.000
 1CF  H5   C5   C4   107.12  3.000
 1CF  C6   C5   C4   113.21  3.000
 1CF  O5   C5   C4   110.22  3.000
 1CF  H63  C6   H61  107.84  3.000
 1CF  H63  C6   H62  108.34  3.000
 1CF  H61  C6   H62  107.64  3.000
 1CF  H63  C6   C5   111.94  3.000
 1CF  H61  C6   C5   110.76  3.000
 1CF  H62  C6   C5   110.18  3.000
 1CF  H12  C11  H11  106.85  3.000
 1CF  H12  C11  O11  111.90  3.000
 1CF  H11  C11  O11  111.93  3.000
 1CF  H12  C11  C12  109.32  3.000
 1CF  H11  C11  C12  107.18  3.000
 1CF  O11  C11  C12  109.51  3.000
 1CF  H22  C12  H21  107.38  3.000
 1CF  H22  C12  O1   111.08  3.000
 1CF  H21  C12  O1   110.39  3.000
 1CF  H22  C12  C11  110.07  3.000
 1CF  H21  C12  C11  108.44  3.000
 1CF  O1   C12  C11  109.43  3.000
 1CF  H3   C3   O3   110.67  3.000
 1CF  H3   C3   C2   107.48  3.000
 1CF  O3   C3   C2   112.31  3.000
 1CF  H3   C3   C4   106.30  3.000
 1CF  O3   C3   C4   109.30  3.000
 1CF  C2   C3   C4   110.59  3.000
 1CF  H6   O11  C11  108.10  3.000
 1CF  H1   C1   O1   110.77  3.000
 1CF  H1   C1   O5   109.29  3.000
 1CF  O1   C1   O5   108.82  3.000
 1CF  H1   C1   C2   109.01  3.000
 1CF  O5   C1   C2   110.52  3.000
 1CF  O1   C1   C2   108.43  3.000
 1CF  H2   C2   O2   111.37  3.000
 1CF  H2   C2   C1   108.45  3.000
 1CF  O2   C2   C1   111.24  3.000
 1CF  H2   C2   C3   109.39  3.000
 1CF  O2   C2   C3   107.43  3.000
 1CF  C1   C2   C3   108.91  3.000
 1CF  HO2  O2   C2   108.60  3.000
 1CF  HO3  O3   C3   107.97  3.000
 1CF  HO4  O4   C4   108.61  3.000
 1CF  C1   O5   C5   112.97  3.000
 1CF  C1   O1   C12  115.12  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
 1CF  Var_01  H21  C12  O1   C1   48.63  30.0  1
 1CF  Var_02  O1   C12  C11  O11  65.42  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
 1CF  chir_01  C4  C5  C3  O4  positiv
 1CF  chir_02  C5  O5  C4  C6  positiv
 1CF  chir_03  C3  O3  C4  C2  positiv
 1CF  chir_04  C1  O5  O1  C2  positiv
 1CF  chir_05  C2  O2  C1  C3  positiv

