# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 08:54:17 2020
#   Inital geometry file: a 71 line input string
#   Ligand name: 6-O-phosphono-D-glucose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@@H](O)C=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
 G6Q  G6Q  '6-O-phosphono-D-glucose  '  ligand  27  16  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_G6Q
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
 G6Q  C1   C  C1     0   0.145   0.6211  -0.2371  -5.0133
 G6Q  C2   C  CH1    0  -0.083  -0.2822  -0.3981  -3.7997
 G6Q  C3   C  CH1    0   0.006   0.3175   0.3017  -2.5753
 G6Q  C4   C  CH1    0  -0.034  -0.3740  -0.0638  -1.2613
 G6Q  C5   C  CH1    0  -0.030   0.4689   0.3476  -0.0359
 G6Q  C6   C  CH2    0  -0.138  -0.1493  -0.1576   1.2632
 G6Q  O1   O  O      0  -0.374   1.8233  -0.2909  -4.9815
 G6Q  O2   O  OH1    0  -0.655  -1.5896  -0.0180  -4.1280
 G6Q  O3   O  OH1    0  -0.678   0.3372   1.6986  -2.7724
 G6Q  O4   O  OH1    0  -0.669  -1.6277   0.5879  -1.2672
 G6Q  O5   O  OH1    0  -0.659   1.8032  -0.0890  -0.1598
 G6Q  O6   O  O2     0  -0.651   0.5142   0.4026   2.3475
 G6Q  P    P  P      0   1.222   0.1176  -0.2016   3.8979
 G6Q  O1P  O  O      0  -0.904   0.5154  -1.6725   3.8571
 G6Q  O2P  O  OP    -1  -0.896   0.9948   0.6826   4.7728
 G6Q  O3P  O  OP    -1  -0.905  -1.3832   0.0349   4.0323
 G6Q  H1   H  H      0   0.205   0.0761  -0.0906  -5.9651
 G6Q  H2   H  HCH1   0   0.283  -0.3098  -1.4768  -3.5949
 G6Q  H3   H  HCH1   0   0.252   1.3518  -0.0413  -2.5019
 G6Q  H4   H  HCH1   0   0.214  -0.4983  -1.1586  -1.2350
 G6Q  H5   H  HCH1   0   0.224   0.5117   1.4418  -0.0034
 G6Q  H61  H  HCH2   0   0.163  -1.2254   0.0760   1.2987
 G6Q  H62  H  HCH2   0   0.176  -0.0901  -1.2590   1.2647
 G6Q  HO2  H  HOH1   0   0.444  -1.6355   0.9437  -4.1587
 G6Q  HO3  H  HOH1   0   0.448  -0.4527   2.0667  -2.3573
 G6Q  HO4  H  HOH1   0   0.453  -1.9779   0.6318  -0.3726
 G6Q  HO5  H  HOH1   0   0.444   1.8276  -1.0443  -0.0331

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
 G6Q  C1  C2   single  1.521  0.020  1.521
 G6Q  C1  O1   double  1.204  0.020  1.204
 G6Q  C1  H1   single  0.930  0.020  1.080
 G6Q  C2  C3   single  1.532  0.020  1.532
 G6Q  C2  O2   single  1.401  0.020  1.401
 G6Q  C2  H2   single  0.970  0.020  1.090
 G6Q  C3  C4   single  1.529  0.020  1.529
 G6Q  C3  O3   single  1.411  0.020  1.411
 G6Q  C3  H3   single  0.970  0.020  1.090
 G6Q  C4  C5   single  1.543  0.020  1.543
 G6Q  C4  O4   single  1.413  0.020  1.413
 G6Q  C4  H4   single  0.970  0.020  1.090
 G6Q  C5  C6   single  1.525  0.020  1.525
 G6Q  C5  O5   single  1.409  0.020  1.409
 G6Q  C5  H5   single  0.970  0.020  1.090
 G6Q  C6  O6   single  1.389  0.020  1.389
 G6Q  C6  H61  single  0.970  0.020  1.090
 G6Q  C6  H62  single  0.970  0.020  1.090
 G6Q  O2  HO2  single  0.850  0.020  0.980
 G6Q  O3  HO3  single  0.850  0.020  0.980
 G6Q  O4  HO4  single  0.850  0.020  0.980
 G6Q  O5  HO5  single  0.850  0.020  0.980
 G6Q  O6  P    single  1.711  0.020  1.711
 G6Q  P   O1P  deloc   1.524  0.020  1.524
 G6Q  P   O2P  deloc   1.522  0.020  1.522
 G6Q  P   O3P  deloc   1.525  0.020  1.525

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
 G6Q  H1   C1  O1   121.37  3.000
 G6Q  H1   C1  C2   114.06  3.000
 G6Q  O1   C1  C2   124.55  3.000
 G6Q  H2   C2  O2   106.67  3.000
 G6Q  H2   C2  C3   108.02  3.000
 G6Q  O2   C2  C3   115.38  3.000
 G6Q  H2   C2  C1   105.52  3.000
 G6Q  O2   C2  C1   109.79  3.000
 G6Q  C3   C2  C1   110.89  3.000
 G6Q  H3   C3  O3   107.88  3.000
 G6Q  H3   C3  C4   107.18  3.000
 G6Q  O3   C3  C4   111.29  3.000
 G6Q  H3   C3  C2   106.31  3.000
 G6Q  O3   C3  C2   110.25  3.000
 G6Q  C4   C3  C2   113.60  3.000
 G6Q  H4   C4  O4   110.99  3.000
 G6Q  H4   C4  C5   107.91  3.000
 G6Q  O4   C4  C5   111.41  3.000
 G6Q  H4   C4  C3   108.00  3.000
 G6Q  O4   C4  C3   106.70  3.000
 G6Q  C5   C4  C3   111.82  3.000
 G6Q  H5   C5  O5   105.97  3.000
 G6Q  H5   C5  C6   108.75  3.000
 G6Q  O5   C5  C6   110.86  3.000
 G6Q  H5   C5  C4   108.13  3.000
 G6Q  O5   C5  C4   111.39  3.000
 G6Q  C6   C5  C4   111.52  3.000
 G6Q  H62  C6  H61  105.31  3.000
 G6Q  H62  C6  O6   112.09  3.000
 G6Q  H61  C6  O6   110.85  3.000
 G6Q  H62  C6  C5   108.07  3.000
 G6Q  H61  C6  C5   110.68  3.000
 G6Q  O6   C6  C5   109.74  3.000
 G6Q  HO2  O2  C2   108.84  3.000
 G6Q  HO3  O3  C3   107.82  3.000
 G6Q  HO4  O4  C4   109.89  3.000
 G6Q  HO5  O5  C5   108.63  3.000
 G6Q  P    O6  C6   117.02  3.000
 G6Q  O3P  P   O2P  115.24  3.000
 G6Q  O3P  P   O1P  114.13  3.000
 G6Q  O2P  P   O1P  115.18  3.000
 G6Q  O3P  P   O6   104.67  3.000
 G6Q  O2P  P   O6   100.50  3.000
 G6Q  O1P  P   O6   104.84  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
 G6Q  Var_01  O1P  P   O6  C6  62.20  30.0  3
 G6Q  Var_02  H61  C6  O6  P   65.71  30.0  1

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
 G6Q  chir_01  C2  C1  C3  O2  negativ
 G6Q  chir_02  C3  O3  C2  C4  positiv
 G6Q  chir_03  C4  O4  C3  C5  negativ
 G6Q  chir_04  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
 G6Q  plan-1  C1  0.020
 G6Q  plan-1  C2  0.020
 G6Q  plan-1  O1  0.020
 G6Q  plan-1  H1  0.020

