# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 16:59:00 2022
#   Inital geometry file: a 56 line input string
#   Ligand name: alpha-L-gulopyranuronic 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]1O)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
 LGU  LGU  'alpha-L-gulopyranuronic acid'  L-saccharide  22  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_LGU
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
 LGU  C1   C  CH1    0   0.219  -31.3647  21.2237  10.4029
 LGU  C2   C  CH1    0  -0.001  -31.0804  19.7423  10.7044
 LGU  O2   O  OH1    0  -0.666  -32.2316  18.9404  10.6053
 LGU  C3   C  CH1    0  -0.054  -30.0422  19.1839   9.7366
 LGU  O3   O  OH1    0  -0.670  -30.5329  19.1668   8.4052
 LGU  C4   C  CH1    0   0.028  -28.7889  20.0571   9.7596
 LGU  O4   O  OH1    0  -0.708  -28.1460  19.8452  10.9869
 LGU  C5   C  CH1    0  -0.153  -29.1573  21.5262   9.5428
 LGU  O5   O  O2     0  -0.508  -30.1598  21.9481  10.4610
 LGU  C6   C  C      0   0.451  -27.9738  22.5046   9.7615
 LGU  O6B  O  OC    -1  -0.562  -27.9977  23.5644   9.1289
 LGU  O6A  O  O      0  -0.604  -27.0989  22.1455  10.5940
 LGU  O1   O  OH1    0  -0.671  -32.0625  21.4260   9.2182
 LGU  H1   H  HCH1   0   0.231  -31.9800  21.6507  11.2020
 LGU  H2   H  HCH1   0   0.221  -30.6511  19.7000  11.7129
 LGU  HO2  H  HOH1   0   0.454  -32.8790  19.2390  11.2520
 LGU  H3   H  HCH1   0   0.242  -29.7679  18.1677  10.0509
 LGU  HO3  H  HOH1   0   0.460  -31.2239  18.4986   8.3449
 LGU  H4   H  HCH1   0   0.203  -28.1495  19.7539   8.9133
 LGU  HO4  H  HOH1   0   0.440  -27.5813  20.6535  11.0825
 LGU  H5   H  HCH1   0   0.206  -29.5044  21.6505   8.5093
 LGU  HO1  H  HOH1   0   0.444  -31.7363  20.7993   8.5571

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
 LGU  C1  C2   single  1.538  0.020  1.538
 LGU  C1  O5   single  1.407  0.020  1.407
 LGU  C1  O1   single  1.390  0.020  1.390
 LGU  C1  H1   single  0.970  0.020  1.090
 LGU  C2  O2   single  1.406  0.020  1.406
 LGU  C2  C3   single  1.525  0.020  1.525
 LGU  C2  H2   single  0.970  0.020  1.090
 LGU  O2  HO2  single  0.850  0.020  0.980
 LGU  C3  O3   single  1.419  0.020  1.419
 LGU  C3  C4   single  1.528  0.020  1.528
 LGU  C3  H3   single  0.970  0.020  1.090
 LGU  O3  HO3  single  0.850  0.020  0.980
 LGU  C4  O4   single  1.402  0.020  1.402
 LGU  C4  C5   single  1.530  0.020  1.530
 LGU  C4  H4   single  0.970  0.020  1.090
 LGU  O4  HO4  single  0.850  0.020  0.980
 LGU  C5  O5   single  1.423  0.020  1.423
 LGU  C5  C6   single  1.551  0.020  1.551
 LGU  C5  H5   single  0.970  0.020  1.090
 LGU  C6  O6B  deloc   1.234  0.020  1.234
 LGU  C6  O6A  deloc   1.260  0.020  1.260
 LGU  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
 LGU  H1   C1  O1   106.45  3.000
 LGU  H1   C1  O5   104.49  3.000
 LGU  O1   C1  O5   112.97  3.000
 LGU  H1   C1  C2   109.65  3.000
 LGU  O1   C1  C2   113.58  3.000
 LGU  O5   C1  C2   109.23  3.000
 LGU  H2   C2  C3   107.63  3.000
 LGU  H2   C2  O2   111.29  3.000
 LGU  C3   C2  O2   107.68  3.000
 LGU  H2   C2  C1   106.84  3.000
 LGU  C3   C2  C1   110.73  3.000
 LGU  O2   C2  C1   112.58  3.000
 LGU  HO2  O2  C2   109.05  3.000
 LGU  H3   C3  C4   108.64  3.000
 LGU  H3   C3  O3   110.10  3.000
 LGU  C4   C3  O3   107.74  3.000
 LGU  H3   C3  C2   109.09  3.000
 LGU  C4   C3  C2   109.85  3.000
 LGU  O3   C3  C2   111.37  3.000
 LGU  HO3  O3  C3   108.38  3.000
 LGU  H4   C4  C5   107.14  3.000
 LGU  H4   C4  O4   111.37  3.000
 LGU  C5   C4  O4   112.32  3.000
 LGU  H4   C4  C3   107.87  3.000
 LGU  C5   C4  C3   110.43  3.000
 LGU  O4   C4  C3   107.64  3.000
 LGU  HO4  O4  C4   102.86  3.000
 LGU  H5   C5  C6   107.62  3.000
 LGU  H5   C5  O5   110.56  3.000
 LGU  C6   C5  O5   105.04  3.000
 LGU  H5   C5  C4   108.56  3.000
 LGU  C6   C5  C4   113.70  3.000
 LGU  O5   C5  C4   111.27  3.000
 LGU  C5   O5  C1   115.08  3.000
 LGU  O6A  C6  O6B  126.63  3.000
 LGU  O6A  C6  C5   116.31  3.000
 LGU  O6B  C6  C5   117.04  3.000
 LGU  HO1  O1  C1   108.59  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
 LGU  chir_01  C1  C2  O5  O1  negativ
 LGU  chir_02  C2  O2  C1  C3  positiv
 LGU  chir_03  C3  O3  C2  C4  positiv
 LGU  chir_04  C4  O4  C3  C5  negativ
 LGU  chir_05  C5  O5  C4  C6  positiv

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
 LGU  plan-1  C5   0.020
 LGU  plan-1  C6   0.020
 LGU  plan-1  O6B  0.020
 LGU  plan-1  O6A  0.020

