# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 17:33:42 2022
#   Inital geometry file: a 53 line input string
#   Ligand name: 2-deoxy-2-fluoro-beta-D-galactopyranose
#   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
 2FG  2FG  2-deoxy-2-fluoro-beta-D-galactopyranose  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 PERFECT
;

data_comp_2FG
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
 2FG  C1   C  CH1   0   0.242  -6.0508  32.3933   -9.1670
 2FG  O1   O  OH1   0  -0.657  -5.6993  33.6902   -8.8351
 2FG  C2   C  CH1   0   0.149  -7.2279  31.9094   -8.3207
 2FG  F2   F  F     0  -0.377  -6.7843  31.7979   -7.0047
 2FG  C3   C  CH1   0  -0.019  -7.7206  30.5588   -8.7973
 2FG  O3   O  OH1   0  -0.660  -8.8278  30.1931   -8.0205
 2FG  C4   C  CH1   0  -0.042  -8.0265  30.6243  -10.2969
 2FG  O4   O  OH1   0  -0.664  -9.1505  31.4471  -10.4886
 2FG  C5   C  CH1   0  -0.010  -6.7840  31.1526  -11.0190
 2FG  O5   O  O2    0  -0.484  -6.4224  32.4225  -10.5127
 2FG  C6   C  CH2   0  -0.165  -6.9900  31.2746  -12.5129
 2FG  O6   O  OH1   0  -0.663  -5.7556  31.5665  -13.1207
 2FG  H1   H  HCH1  0   0.198  -5.2056  31.6969   -9.0228
 2FG  HO1  H  HOH1  0   0.467  -4.8972  33.6841   -8.3058
 2FG  H2   H  HCH1  0   0.224  -8.0319  32.6520   -8.3409
 2FG  H3   H  HCH1  0   0.226  -6.8956  29.8394   -8.6759
 2FG  HO3  H  HOH1  0   0.453  -9.0505  29.2773   -8.2169
 2FG  H4   H  HCH1  0   0.240  -8.2148  29.6008  -10.6513
 2FG  HO4  H  HOH1  0   0.458  -9.5778  31.2100  -11.3162
 2FG  H5   H  HCH1  0   0.223  -5.9692  30.4305  -10.8415
 2FG  H61  H  HCH2  0   0.205  -7.4061  30.3235  -12.8717
 2FG  H62  H  HCH2  0   0.203  -7.7368  32.0518  -12.7181
 2FG  HO6  H  HOH1  0   0.454  -5.9060  31.6856  -14.0628

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
 2FG  O5  C1   single  1.396  0.020  1.396
 2FG  C1  O1   single  1.384  0.020  1.384
 2FG  C1  C2   single  1.528  0.020  1.528
 2FG  C1  H1   single  0.970  0.020  1.090
 2FG  O1  HO1  single  0.850  0.020  0.980
 2FG  C3  C2   single  1.515  0.020  1.515
 2FG  C2  F2   single  1.393  0.020  1.393
 2FG  C2  H2   single  0.970  0.020  1.090
 2FG  C4  C3   single  1.532  0.020  1.532
 2FG  C3  O3   single  1.401  0.020  1.401
 2FG  C3  H3   single  0.970  0.020  1.090
 2FG  O3  HO3  single  0.850  0.020  0.980
 2FG  C5  C4   single  1.531  0.020  1.531
 2FG  O4  C4   single  1.406  0.020  1.406
 2FG  C4  H4   single  0.970  0.020  1.090
 2FG  O4  HO4  single  0.850  0.020  0.980
 2FG  C6  C5   single  1.513  0.020  1.513
 2FG  C5  O5   single  1.414  0.020  1.414
 2FG  C5  H5   single  0.970  0.020  1.090
 2FG  O6  C6   single  1.407  0.020  1.407
 2FG  C6  H61  single  0.970  0.020  1.090
 2FG  C6  H62  single  0.970  0.020  1.090
 2FG  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
 2FG  H1   C1  O5   110.03  3.000
 2FG  H1   C1  C2   108.51  3.000
 2FG  O5   C1  C2   109.59  3.000
 2FG  H1   C1  O1   111.41  3.000
 2FG  C2   C1  O1   111.07  3.000
 2FG  O5   C1  O1   106.20  3.000
 2FG  HO1  O1  C1   109.76  3.000
 2FG  H2   C2  C3   111.11  3.000
 2FG  H2   C2  F2   107.79  3.000
 2FG  C3   C2  F2   109.24  3.000
 2FG  H2   C2  C1   109.92  3.000
 2FG  F2   C2  C1   107.65  3.000
 2FG  C3   C2  C1   111.02  3.000
 2FG  H3   C3  C4   106.58  3.000
 2FG  H3   C3  O3   111.12  3.000
 2FG  C4   C3  O3   113.33  3.000
 2FG  H3   C3  C2   107.70  3.000
 2FG  O3   C3  C2   108.38  3.000
 2FG  C4   C3  C2   109.57  3.000
 2FG  HO3  O3  C3   108.54  3.000
 2FG  H4   C4  C5   107.95  3.000
 2FG  H4   C4  O4   111.34  3.000
 2FG  C5   C4  O4   112.49  3.000
 2FG  H4   C4  C3   108.06  3.000
 2FG  O4   C4  C3   108.55  3.000
 2FG  C5   C4  C3   108.32  3.000
 2FG  HO4  O4  C4   109.18  3.000
 2FG  H5   C5  C6   108.19  3.000
 2FG  H5   C5  O5   109.96  3.000
 2FG  C6   C5  O5   108.42  3.000
 2FG  H5   C5  C4   107.32  3.000
 2FG  O5   C5  C4   110.39  3.000
 2FG  C6   C5  C4   112.52  3.000
 2FG  C5   O5  C1   113.22  3.000
 2FG  H62  C6  H61  107.13  3.000
 2FG  H62  C6  O6   111.69  3.000
 2FG  H61  C6  O6   111.78  3.000
 2FG  H62  C6  C5   109.54  3.000
 2FG  H61  C6  C5   107.71  3.000
 2FG  O6   C6  C5   108.90  3.000
 2FG  HO6  O6  C6   108.17  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
 2FG  chir_01  C1  O5  O1  C2  negativ
 2FG  chir_02  C2  F2  C3  C1  positiv
 2FG  chir_03  C3  O3  C2  C4  positiv
 2FG  chir_04  C4  O4  C3  C5  positiv
 2FG  chir_05  C5  O5  C4  C6  negativ

