GRE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1A | O1A | doub | 1.23Å | 1.22Å | |
| C1A | O2A | sing | 1.36Å | 1.23Å | |
| C1A | C1 | sing | 1.46Å | 1.43Å | |
| O2A | HO2A | sing | 0.98Å | 0.95Å | |
| C1 | C2 | doub | 1.39Å | 1.42Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.44Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.43Å | Aromatic |
| C2 | O2 | sing | 1.36Å | 1.36Å | |
| C3 | C4 | doub | 1.39Å | 1.41Å | Aromatic |
| C3 | H3 | sing | 1.09Å | 1.08Å | |
| C4 | C5 | sing | 1.39Å | 1.41Å | Aromatic |
| C4 | H4 | sing | 1.09Å | 1.08Å | |
| C5 | C6 | doub | 1.40Å | 1.44Å | Aromatic |
| C5 | H5 | sing | 1.09Å | 1.08Å | |
| C6 | O6 | sing | 1.36Å | 1.34Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1A | C1A | O2A | 114.3° | 122.5° |
| O1A | C1A | C1 | 123.2° | 125.3° |
| O2A | C1A | C1 | 122.5° | 112.3° |
| C1A | O2A | HO2A | 109.5° | 112.9° |
| C1A | C1 | C2 | 123.2° | 120.0° |
| C1A | C1 | C6 | 121.0° | 120.0° |
| C2 | C1 | C6 | 115.8° | 120.0° |
| C1 | C2 | C3 | 123.6° | 120.0° |
| C1 | C2 | O2 | 121.8° | 121.0° |
| C1 | C6 | C5 | 122.1° | 120.0° |
| C1 | C6 | O6 | 121.9° | 121.1° |
| C3 | C2 | O2 | 114.6° | 119.1° |
| C2 | C3 | C4 | 118.1° | 120.0° |
| C2 | C3 | H3 | 120.9° | 120.3° |
| C2 | O2 | HO2 | 109.5° | 110.2° |
| C4 | C3 | H3 | 120.9° | 119.6° |
| C3 | C4 | C5 | 121.6° | 120.0° |
| C3 | C4 | H4 | 119.2° | 120.0° |
| C5 | C4 | H4 | 119.2° | 120.0° |
| C4 | C5 | C6 | 118.8° | 120.0° |
| C4 | C5 | H5 | 120.6° | 119.6° |
| C6 | C5 | H5 | 120.6° | 120.4° |
| C5 | C6 | O6 | 116.0° | 119.0° |
| C6 | O6 | HO6 | 109.5° | 110.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1A | C1A | O2A | C1 | 179.9° | 180.0° |
| O1A | C1A | O2A | HO2A | 0.0° | 0.0° |
| O1A | C1A | C1 | C2 | 0.1° | 90.0° |
| O1A | C1A | C1 | C6 | 179.8° | 90.1° |
| O2A | C1A | C1 | C2 | 180.0° | 90.0° |
| O2A | C1A | C1 | C6 | 0.0° | 89.9° |
| C1 | C1A | O2A | HO2A | 179.9° | 180.0° |
| C1A | C1 | C2 | C6 | 180.0° | 179.9° |
| C1A | C1 | C2 | C3 | 179.9° | 180.0° |
| C1A | C1 | C2 | O2 | 0.2° | 0.1° |
| C1A | C1 | C6 | C5 | 179.9° | 180.0° |
| C1A | C1 | C6 | O6 | 0.2° | 0.1° |
| C1 | C2 | C3 | O2 | 179.9° | 180.0° |
| C1 | C2 | C3 | C4 | 0.0° | 0.0° |
| C1 | C2 | C3 | H3 | 180.0° | 179.9° |
| C2 | C1 | C6 | C5 | 0.1° | 0.0° |
| C2 | C1 | C6 | O6 | 179.8° | 180.0° |
| C1 | C2 | O2 | HO2 | 86.9° | 5.8° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C6 | C1 | C2 | O2 | 179.8° | 180.0° |
| C1 | C6 | C5 | C4 | 0.0° | 0.0° |
| C1 | C6 | C5 | O6 | 179.9° | 180.0° |
| C1 | C6 | C5 | H5 | 180.0° | 180.0° |
| C1 | C6 | O6 | HO6 | 106.1° | 167.5° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | H4 | 179.9° | 180.0° |
| C3 | C2 | O2 | HO2 | 93.0° | 174.2° |
| O2 | C2 | C3 | C4 | 179.9° | 180.0° |
| O2 | C2 | C3 | H3 | 0.1° | 0.1° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| H3 | C3 | C4 | C5 | 179.9° | 179.9° |
| H3 | C3 | C4 | H4 | 0.1° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | O6 | 179.9° | 180.0° |
| H4 | C4 | C5 | C6 | 179.9° | 180.0° |
| H4 | C4 | C5 | H5 | 0.1° | 0.0° |
| C5 | C6 | O6 | HO6 | 73.8° | 12.5° |
| H5 | C5 | C6 | O6 | 0.1° | 0.1° |
