ANN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | O3 | sing | 1.43Å | 1.46Å | |
| C8 | H81 | sing | 1.09Å | 1.12Å | |
| C8 | H82 | sing | 1.09Å | 1.11Å | |
| C8 | H83 | sing | 1.09Å | 1.11Å | |
| O3 | C5 | sing | 1.36Å | 1.36Å | |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.42Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.41Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | C2 | doub | 1.40Å | 1.44Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.40Å | 1.41Å | Aromatic |
| C2 | C1 | sing | 1.47Å | 1.53Å | |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C1 | O1 | sing | 1.35Å | 1.24Å | |
| C1 | O2 | doub | 1.21Å | 1.30Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C8 | H81 | 120.0° | 109.5° |
| O3 | C8 | H82 | 108.4° | 109.4° |
| O3 | C8 | H83 | 108.4° | 109.5° |
| C8 | O3 | C5 | 120.1° | 106.8° |
| H81 | C8 | H82 | 108.4° | 109.4° |
| H81 | C8 | H83 | 108.5° | 109.5° |
| H82 | C8 | H83 | 101.6° | 109.5° |
| O3 | C5 | C6 | 127.7° | 119.9° |
| O3 | C5 | C4 | 112.5° | 119.9° |
| C6 | C5 | C4 | 119.8° | 120.2° |
| C5 | C6 | C7 | 120.1° | 120.1° |
| C5 | C6 | H6 | 119.7° | 119.9° |
| C5 | C4 | C3 | 119.2° | 120.1° |
| C5 | C4 | H4 | 120.9° | 120.0° |
| C7 | C6 | H6 | 120.2° | 120.0° |
| C6 | C7 | C2 | 121.6° | 119.9° |
| C6 | C7 | H7 | 118.0° | 120.1° |
| C2 | C7 | H7 | 120.3° | 120.0° |
| C7 | C2 | C3 | 115.8° | 119.8° |
| C7 | C2 | C1 | 100.3° | 120.1° |
| C3 | C2 | C1 | 131.1° | 120.1° |
| C2 | C3 | C4 | 123.5° | 119.9° |
| C2 | C3 | H3 | 118.6° | 120.0° |
| C2 | C1 | O1 | 118.4° | 120.0° |
| C2 | C1 | O2 | 120.1° | 120.0° |
| C4 | C3 | H3 | 117.9° | 120.0° |
| C3 | C4 | H4 | 119.9° | 120.0° |
| O1 | C1 | O2 | 121.4° | 120.0° |
| C1 | O1 | HO1 | 118.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C8 | H81 | H82 | 125.2° | 120.0° |
| O3 | C8 | H81 | H83 | 125.2° | 120.0° |
| O3 | C8 | H82 | H83 | 114.0° | 120.0° |
| C8 | O3 | C5 | C6 | 0.1° | 180.0° |
| C8 | O3 | C5 | C4 | 179.7° | 0.2° |
| H81 | C8 | H82 | H83 | 114.1° | 120.0° |
| H81 | C8 | O3 | C5 | 180.0° | 179.9° |
| H82 | C8 | O3 | C5 | 54.7° | 60.0° |
| H83 | C8 | O3 | C5 | 54.7° | 60.0° |
| O3 | C5 | C6 | C4 | 179.7° | 179.8° |
| O3 | C5 | C6 | C7 | 179.5° | 180.0° |
| O3 | C5 | C6 | H6 | 0.4° | 0.0° |
| O3 | C5 | C4 | C3 | 179.6° | 179.8° |
| O3 | C5 | C4 | H4 | 0.4° | 0.2° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C2 | 0.2° | 0.0° |
| C5 | C6 | C7 | H7 | 179.8° | 180.0° |
| C6 | C5 | C4 | C3 | 0.2° | 0.4° |
| C6 | C5 | C4 | H4 | 179.8° | 180.0° |
| C4 | C5 | C6 | C7 | 0.2° | 0.2° |
| C4 | C5 | C6 | H6 | 179.8° | 179.8° |
| C5 | C4 | C3 | C2 | 0.3° | 0.4° |
| C5 | C4 | C3 | H4 | 180.0° | 179.6° |
| C5 | C4 | C3 | H3 | 179.7° | 179.7° |
| C6 | C7 | C2 | H7 | 180.0° | 180.0° |
| C6 | C7 | C2 | C3 | 0.6° | 0.0° |
| C6 | C7 | C2 | C1 | 146.7° | 180.0° |
| H6 | C6 | C7 | C2 | 179.8° | 180.0° |
| H6 | C6 | C7 | H7 | 0.2° | 0.0° |
| C7 | C2 | C3 | C1 | 133.2° | 180.0° |
| C7 | C2 | C3 | C4 | 0.6° | 0.2° |
| C7 | C2 | C3 | H3 | 179.3° | 179.9° |
| C7 | C2 | C1 | O1 | 179.3° | 180.0° |
| C7 | C2 | C1 | O2 | 1.2° | 0.0° |
| H7 | C7 | C2 | C3 | 179.4° | 180.0° |
| H7 | C7 | C2 | C1 | 33.3° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | H4 | 179.7° | 180.0° |
| C3 | C2 | C1 | O1 | 41.1° | 0.0° |
| C3 | C2 | C1 | O2 | 139.4° | 180.0° |
| C1 | C2 | C3 | C4 | 133.9° | 179.8° |
| C1 | C2 | C3 | H3 | 46.1° | 0.1° |
| C2 | C1 | O1 | O2 | 179.5° | 180.0° |
| C2 | C1 | O1 | HO1 | 179.9° | 179.9° |
| H3 | C3 | C4 | H4 | 0.3° | 0.1° |
| O2 | C1 | O1 | HO1 | 0.6° | 0.1° |
