# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 19:55:08 2022
#   Inital geometry file: a 54 line input string
#   Ligand name: 2-deoxy-2-fluoro-alpha-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
 GUZ  GUZ  '2-deoxy-2-fluoro-alpha-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 PERFECT
;

data_comp_GUZ
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
 GUZ  C1   C  CH1    0   0.187  34.0539   1.3019  34.1498
 GUZ  C2   C  CH1    0   0.172  34.6686   0.4280  33.0579
 GUZ  F2   F  F      0  -0.373  33.6807   0.0238  32.1703
 GUZ  C3   C  CH1    0  -0.028  35.3737  -0.7763  33.6422
 GUZ  O3   O  OH1    0  -0.668  35.9660  -1.4881  32.5830
 GUZ  C4   C  CH1    0   0.010  36.4041  -0.2782  34.6498
 GUZ  O4   O  OH1    0  -0.703  37.0181  -1.3816  35.2547
 GUZ  C5   C  CH1    0  -0.154  35.7245   0.6219  35.6919
 GUZ  C6   C  C      0   0.434  36.7467   1.1793  36.7055
 GUZ  O6A  O  O      0  -0.553  36.6659   2.3581  37.0526
 GUZ  O6B  O  OC    -1  -0.613  37.5837   0.3267  37.1109
 GUZ  O5   O  O2     0  -0.493  35.0497   1.6893  35.0521
 GUZ  O1   O  OH1    0  -0.661  33.0167   0.5952  34.7463
 GUZ  H1   H  HCH1   0   0.239  33.6915   2.2391  33.7104
 GUZ  H2   H  HCH1   0   0.222  35.3837   1.0363  32.4953
 GUZ  H3   H  HCH1   0   0.214  34.6436  -1.4031  34.1765
 GUZ  HO3  H  HOH1   0   0.450  36.3709  -2.2808  32.9495
 GUZ  H4   H  HCH1   0   0.188  37.1390   0.3358  34.0981
 GUZ  HO4  H  HOH1   0   0.439  37.4229  -0.9863  36.0656
 GUZ  H5   H  HCH1   0   0.227  35.0132   0.0017  36.2595
 GUZ  HO1  H  HOH1   0   0.462  32.5017   1.1970  35.2950

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
 GUZ  F2   C2   single  1.388  0.020  1.388
 GUZ  O3   C3   single  1.407  0.020  1.407
 GUZ  C2   C3   single  1.513  0.020  1.513
 GUZ  C2   C1   single  1.528  0.020  1.528
 GUZ  C3   C4   single  1.525  0.020  1.525
 GUZ  C1   O1   single  1.390  0.020  1.390
 GUZ  C1   O5   single  1.399  0.020  1.399
 GUZ  C4   O4   single  1.400  0.020  1.400
 GUZ  C4   C5   single  1.536  0.020  1.536
 GUZ  O5   C5   single  1.416  0.020  1.416
 GUZ  C5   C6   single  1.544  0.020  1.544
 GUZ  O6A  C6   deloc   1.232  0.020  1.232
 GUZ  C6   O6B  deloc   1.262  0.020  1.262
 GUZ  C1   H1   single  0.970  0.020  1.090
 GUZ  C2   H2   single  0.970  0.020  1.090
 GUZ  C3   H3   single  0.970  0.020  1.090
 GUZ  O3   HO3  single  0.850  0.020  0.980
 GUZ  C4   H4   single  0.970  0.020  1.090
 GUZ  O4   HO4  single  0.850  0.020  0.980
 GUZ  C5   H5   single  0.970  0.020  1.090
 GUZ  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
 GUZ  H1   C1  O1   111.10  3.000
 GUZ  H1   C1  O5   104.90  3.000
 GUZ  O1   C1  O5   113.29  3.000
 GUZ  H1   C1  C2   109.60  3.000
 GUZ  O5   C1  C2   109.46  3.000
 GUZ  O1   C1  C2   108.44  3.000
 GUZ  H2   C2  C3   109.66  3.000
 GUZ  H2   C2  F2   107.34  3.000
 GUZ  C3   C2  F2   110.30  3.000
 GUZ  H2   C2  C1   108.20  3.000
 GUZ  C3   C2  C1   111.52  3.000
 GUZ  F2   C2  C1   109.71  3.000
 GUZ  H3   C3  C4   108.27  3.000
 GUZ  H3   C3  O3   110.89  3.000
 GUZ  C4   C3  O3   112.23  3.000
 GUZ  H3   C3  C2   109.37  3.000
 GUZ  C4   C3  C2   108.07  3.000
 GUZ  O3   C3  C2   107.95  3.000
 GUZ  HO3  O3  C3   107.88  3.000
 GUZ  H4   C4  C5   107.90  3.000
 GUZ  H4   C4  O4   111.21  3.000
 GUZ  C5   C4  O4   111.27  3.000
 GUZ  H4   C4  C3   107.52  3.000
 GUZ  C5   C4  C3   109.93  3.000
 GUZ  O4   C4  C3   108.93  3.000
 GUZ  HO4  O4  C4   102.64  3.000
 GUZ  H5   C5  O5   110.47  3.000
 GUZ  H5   C5  C6   107.01  3.000
 GUZ  O5   C5  C6   109.89  3.000
 GUZ  H5   C5  C4   107.79  3.000
 GUZ  C6   C5  C4   111.36  3.000
 GUZ  O5   C5  C4   110.26  3.000
 GUZ  O6B  C6  O6A  126.85  3.000
 GUZ  O6B  C6  C5   113.98  3.000
 GUZ  O6A  C6  C5   119.16  3.000
 GUZ  C5   O5  C1   114.97  3.000
 GUZ  HO1  O1  C1   109.01  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
 GUZ  chir_01  C1  C2  O1  O5  negativ
 GUZ  chir_02  C2  F2  C3  C1  positiv
 GUZ  chir_03  C3  O3  C2  C4  positiv
 GUZ  chir_04  C4  O4  C3  C5  negativ
 GUZ  chir_05  C5  O5  C4  C6  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
 GUZ  plan-1  C5   0.020
 GUZ  plan-1  C6   0.020
 GUZ  plan-1  O6A  0.020
 GUZ  plan-1  O6B  0.020

