# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 21:48:56 2022
#   Inital geometry file: a 54 line input string
#   Ligand name: 2-deoxy-2-fluoro-beta-D-glucopyranuronic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1F)C(O)=O
#
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
 GUF  GUF  '2-deoxy-2-fluoro-beta-D-glucopyranuronic acid'  D-saccharide  21  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 GRAND
;

data_comp_GUF
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
 GUF  O6B  O  OC    -1  -0.598  47.1686  1.9112  24.9777
 GUF  C6   C  C      0   0.391  46.5258  2.6015  24.1669
 GUF  O6A  O  O      0  -0.594  46.3291  2.3801  22.9592
 GUF  C5   C  CH1    0  -0.090  45.9050  3.8998  24.7371
 GUF  O5   O  O2     0  -0.502  45.0779  3.5566  25.8364
 GUF  C4   C  CH1    0   0.025  46.9775  4.8697  25.2185
 GUF  O4   O  OH1    0  -0.667  47.7879  5.2016  24.1202
 GUF  C3   C  CH1    0  -0.053  46.3146  6.1038  25.8182
 GUF  O3   O  OH1    0  -0.668  47.3264  6.9312  26.3425
 GUF  C2   C  CH1    0   0.145  45.3132  5.6841  26.8787
 GUF  F2   F  F      0  -0.377  44.5919  6.8081  27.2820
 GUF  C1   C  CH1    0   0.238  44.3436  4.6467  26.3308
 GUF  O1   O  OH1    0  -0.655  43.5309  4.2142  27.3553
 GUF  H5   H  HCH1   0   0.198  45.3028  4.3951  23.9594
 GUF  H4   H  HCH1   0   0.204  47.5592  4.3656  26.0055
 GUF  HO4  H  HOH1   0   0.448  48.4571  5.8257  24.4192
 GUF  H3   H  HCH1   0   0.223  45.7644  6.6155  25.0132
 GUF  HO3  H  HOH1   0   0.457  46.9845  7.8253  26.4372
 GUF  H2   H  HCH1   0   0.222  45.8297  5.2844  27.7583
 GUF  H1   H  HCH1   0   0.191  43.7593  5.1002  25.5101
 GUF  HO1  H  HOH1   0   0.463  42.7474  3.7921  26.9867

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
 GUF  O6A  C6   deloc   1.244  0.020  1.244
 GUF  C6   C5   single  1.548  0.020  1.548
 GUF  C6   O6B  deloc   1.244  0.020  1.244
 GUF  O4   C4   single  1.405  0.020  1.405
 GUF  C5   C4   single  1.524  0.020  1.524
 GUF  C5   O5   single  1.418  0.020  1.418
 GUF  C4   C3   single  1.524  0.020  1.524
 GUF  O5   C1   single  1.404  0.020  1.404
 GUF  C3   O3   single  1.408  0.020  1.408
 GUF  C3   C2   single  1.518  0.020  1.518
 GUF  C1   C2   single  1.522  0.020  1.522
 GUF  C1   O1   single  1.377  0.020  1.377
 GUF  C2   F2   single  1.395  0.020  1.395
 GUF  C5   H5   single  0.970  0.020  1.090
 GUF  C4   H4   single  0.970  0.020  1.090
 GUF  O4   HO4  single  0.850  0.020  0.980
 GUF  C3   H3   single  0.970  0.020  1.090
 GUF  O3   HO3  single  0.850  0.020  0.980
 GUF  C2   H2   single  0.970  0.020  1.090
 GUF  C1   H1   single  0.970  0.020  1.090
 GUF  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
 GUF  C5   C6  O6A  116.34  3.000
 GUF  C5   C6  O6B  115.64  3.000
 GUF  O6A  C6  O6B  128.02  3.000
 GUF  H5   C5  C4   108.76  3.000
 GUF  H5   C5  O5   109.72  3.000
 GUF  C4   C5  O5   108.64  3.000
 GUF  H5   C5  C6   109.66  3.000
 GUF  O5   C5  C6   108.45  3.000
 GUF  C4   C5  C6   111.58  3.000
 GUF  C1   O5  C5   112.96  3.000
 GUF  H4   C4  C3   108.63  3.000
 GUF  H4   C4  O4   111.24  3.000
 GUF  C3   C4  O4   111.55  3.000
 GUF  H4   C4  C5   107.83  3.000
 GUF  C3   C4  C5   109.49  3.000
 GUF  O4   C4  C5   108.02  3.000
 GUF  HO4  O4  C4   108.14  3.000
 GUF  H3   C3  C2   108.04  3.000
 GUF  H3   C3  O3   110.99  3.000
 GUF  C2   C3  O3   112.10  3.000
 GUF  H3   C3  C4   107.82  3.000
 GUF  C2   C3  C4   109.76  3.000
 GUF  O3   C3  C4   108.05  3.000
 GUF  HO3  O3  C3   109.11  3.000
 GUF  H2   C2  C1   109.92  3.000
 GUF  H2   C2  F2   107.80  3.000
 GUF  C1   C2  F2   108.90  3.000
 GUF  H2   C2  C3   110.54  3.000
 GUF  F2   C2  C3   108.68  3.000
 GUF  C1   C2  C3   110.93  3.000
 GUF  H1   C1  O1   111.67  3.000
 GUF  H1   C1  C2   108.94  3.000
 GUF  O1   C1  C2   108.79  3.000
 GUF  H1   C1  O5   109.49  3.000
 GUF  O1   C1  O5   109.07  3.000
 GUF  C2   C1  O5   108.83  3.000
 GUF  HO1  O1  C1   109.45  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
 GUF  chir_01  C5  C6  C4  O5  positiv
 GUF  chir_02  C4  O4  C5  C3  positiv
 GUF  chir_03  C3  O3  C4  C2  negativ
 GUF  chir_04  C2  F2  C3  C1  positiv
 GUF  chir_05  C1  O5  O1  C2  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 GUF  plan-1  O6B  0.020
 GUF  plan-1  C6   0.020
 GUF  plan-1  O6A  0.020
 GUF  plan-1  C5   0.020

