# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 13:17:35 2022
#   Inital geometry file: a 53 line input string
#   Ligand name: 2-deoxy-2-fluoro-beta-D-glucopyranose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H]1O[C@@H](O)[C@H](F)[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
 SHG  SHG  2-deoxy-2-fluoro-beta-D-glucopyranose  D-saccharide  23  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_SHG
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
 SHG  C1   C  CH1   0   0.238  33.2742  16.4189   1.6714
 SHG  C2   C  CH1   0   0.159  34.3058  16.9748   2.6445
 SHG  C3   C  CH1   0  -0.029  34.6243  15.9542   3.7171
 SHG  C4   C  CH1   0  -0.002  33.3310  15.4858   4.3814
 SHG  C5   C  CH1   0  -0.015  32.3581  14.9914   3.3058
 SHG  C6   C  CH2   0  -0.189  31.0263  14.5152   3.8413
 SHG  O1   O  OH1   0  -0.652  32.9377  17.4049   0.7739
 SHG  O3   O  OH1   0  -0.664  35.5074  16.5353   4.6391
 SHG  O4   O  OH1   0  -0.669  33.6850  14.4638   5.2829
 SHG  O5   O  O2    0  -0.498  32.1246  16.0437   2.3886
 SHG  O6   O  OH1   0  -0.666  30.4062  15.5507   4.5642
 SHG  F2   F  F     0  -0.372  35.4641  17.2796   1.9393
 SHG  H1   H  HCH1  0   0.198  33.6977  15.5324   1.1663
 SHG  H2   H  HCH1  0   0.226  33.9307  17.9011   3.0943
 SHG  H3   H  HCH1  0   0.217  35.0838  15.0789   3.2267
 SHG  H4   H  HCH1  0   0.231  32.8815  16.3395   4.9050
 SHG  H5   H  HCH1  0   0.227  32.8180  14.1319   2.7903
 SHG  H61  H  HCH2  0   0.219  30.4128  14.1828   2.9936
 SHG  H62  H  HCH2  0   0.208  31.2090  13.6287   4.4605
 SHG  HO3  H  HOH1  0   0.450  35.6823  15.8836   5.3264
 SHG  HO4  H  HOH1  0   0.461  33.0485  14.4438   6.0033
 SHG  HO6  H  HOH1  0   0.457  29.5922  15.2075   4.9429
 SHG  HO1  H  HOH1  0   0.465  32.5416  17.0065  -0.0085

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
 SHG  C1  C2   single  1.523  0.020  1.523
 SHG  C1  O1   single  1.375  0.020  1.375
 SHG  C1  O5   single  1.406  0.020  1.406
 SHG  C1  H1   single  0.970  0.020  1.090
 SHG  C2  C3   single  1.514  0.020  1.514
 SHG  C2  F2   single  1.390  0.020  1.390
 SHG  C2  H2   single  0.970  0.020  1.090
 SHG  C3  C4   single  1.528  0.020  1.528
 SHG  C3  O3   single  1.403  0.020  1.403
 SHG  C3  H3   single  0.970  0.020  1.090
 SHG  C4  C5   single  1.532  0.020  1.532
 SHG  C4  O4   single  1.408  0.020  1.408
 SHG  C4  H4   single  0.970  0.020  1.090
 SHG  C5  C6   single  1.512  0.020  1.512
 SHG  C5  O5   single  1.415  0.020  1.415
 SHG  C5  H5   single  0.970  0.020  1.090
 SHG  C6  O6   single  1.407  0.020  1.407
 SHG  C6  H61  single  0.970  0.020  1.090
 SHG  C6  H62  single  0.970  0.020  1.090
 SHG  O3  HO3  single  0.850  0.020  0.980
 SHG  O4  HO4  single  0.850  0.020  0.980
 SHG  O6  HO6  single  0.850  0.020  0.980
 SHG  O1  HO1  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
 SHG  H1   C1  O5   109.42  3.000
 SHG  H1   C1  O1   111.77  3.000
 SHG  O5   C1  O1   108.91  3.000
 SHG  H1   C1  C2   108.99  3.000
 SHG  O5   C1  C2   108.98  3.000
 SHG  O1   C1  C2   108.72  3.000
 SHG  H2   C2  F2   107.95  3.000
 SHG  H2   C2  C3   110.54  3.000
 SHG  F2   C2  C3   109.38  3.000
 SHG  H2   C2  C1   109.81  3.000
 SHG  F2   C2  C1   108.68  3.000
 SHG  C3   C2  C1   110.42  3.000
 SHG  H3   C3  O3   111.01  3.000
 SHG  H3   C3  C4   107.61  3.000
 SHG  O3   C3  C4   111.98  3.000
 SHG  H3   C3  C2   107.90  3.000
 SHG  O3   C3  C2   108.59  3.000
 SHG  C4   C3  C2   109.67  3.000
 SHG  H4   C4  O4   111.23  3.000
 SHG  H4   C4  C5   109.01  3.000
 SHG  O4   C4  C5   112.02  3.000
 SHG  H4   C4  C3   108.40  3.000
 SHG  O4   C4  C3   106.75  3.000
 SHG  C5   C4  C3   109.34  3.000
 SHG  H5   C5  O5   110.20  3.000
 SHG  H5   C5  C6   106.70  3.000
 SHG  O5   C5  C6   108.56  3.000
 SHG  H5   C5  C4   108.35  3.000
 SHG  O5   C5  C4   108.65  3.000
 SHG  C6   C5  C4   114.34  3.000
 SHG  H62  C6  H61  106.52  3.000
 SHG  H62  C6  O6   112.23  3.000
 SHG  H61  C6  O6   111.92  3.000
 SHG  H62  C6  C5   107.92  3.000
 SHG  H61  C6  C5   108.30  3.000
 SHG  O6   C6  C5   109.78  3.000
 SHG  HO1  O1  C1   109.52  3.000
 SHG  HO3  O3  C3   107.64  3.000
 SHG  HO4  O4  C4   109.17  3.000
 SHG  C5   O5  C1   113.21  3.000
 SHG  HO6  O6  C6   108.23  3.000

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
 SHG  chir_01  C1  C2  O1  O5  positiv
 SHG  chir_02  C2  F2  C3  C1  positiv
 SHG  chir_03  C3  O3  C2  C4  positiv
 SHG  chir_04  C4  O4  C3  C5  negativ
 SHG  chir_05  C5  O5  C4  C6  negativ

