AOT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C8 | doub | 1.21Å | 1.21Å | |
| O3 | C8 | sing | 1.35Å | 1.19Å | |
| C8 | C7 | sing | 1.49Å | 1.45Å | |
| C7 | O1 | doub | 1.21Å | 1.19Å | |
| C7 | N1 | sing | 1.35Å | 1.30Å | |
| N1 | C1 | sing | 1.40Å | 1.30Å | |
| C3 | C1 | doub | 1.39Å | 1.37Å | Aromatic |
| C3 | C5 | sing | 1.38Å | 1.36Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.37Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.37Å | Aromatic |
| C2 | C4 | doub | 1.38Å | 1.36Å | Aromatic |
| C6 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| O3 | H3 | sing | 0.97Å | 0.95Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H7 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C8 | O3 | 119.7° | 119.9° |
| O2 | C8 | C7 | 121.7° | 120.0° |
| O3 | C8 | C7 | 118.6° | 120.0° |
| C8 | O3 | H3 | 109.5° | 117.1° |
| C8 | C7 | O1 | 120.9° | 120.0° |
| C8 | C7 | N1 | 112.4° | 120.0° |
| O1 | C7 | N1 | 126.7° | 120.0° |
| C7 | N1 | C1 | 121.8° | 120.0° |
| C7 | N1 | H1 | 119.1° | 120.0° |
| N1 | C1 | C3 | 119.0° | 120.0° |
| N1 | C1 | C2 | 120.4° | 120.0° |
| C1 | N1 | H1 | 119.1° | 120.0° |
| C1 | C3 | C5 | 120.1° | 119.9° |
| C3 | C1 | C2 | 120.6° | 119.9° |
| C1 | C3 | H7 | 119.9° | 120.1° |
| C3 | C5 | C6 | 119.0° | 120.1° |
| C3 | C5 | H6 | 120.5° | 119.9° |
| C5 | C3 | H7 | 119.9° | 120.0° |
| C1 | C2 | C4 | 119.5° | 119.9° |
| C1 | C2 | H2 | 120.3° | 120.1° |
| C5 | C6 | C4 | 121.0° | 120.2° |
| C5 | C6 | H5 | 119.5° | 119.9° |
| C6 | C5 | H6 | 120.5° | 120.0° |
| C2 | C4 | C6 | 119.7° | 120.1° |
| C4 | C2 | H2 | 120.3° | 120.1° |
| C2 | C4 | H4 | 120.1° | 119.9° |
| C6 | C4 | H4 | 120.2° | 120.0° |
| C4 | C6 | H5 | 119.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C8 | O3 | C7 | 178.1° | 179.9° |
| O2 | C8 | C7 | O1 | 0.4° | 180.0° |
| O2 | C8 | C7 | N1 | 178.4° | 0.0° |
| O2 | C8 | O3 | H3 | 0.0° | 0.0° |
| O3 | C8 | C7 | O1 | 178.5° | 0.0° |
| O3 | C8 | C7 | N1 | 0.3° | 180.0° |
| C8 | C7 | O1 | N1 | 178.6° | 180.0° |
| C8 | C7 | N1 | C1 | 178.7° | 174.7° |
| C8 | C7 | N1 | H1 | 1.2° | 5.3° |
| C7 | C8 | O3 | H3 | 178.1° | 180.0° |
| O1 | C7 | N1 | C1 | 0.0° | 5.3° |
| O1 | C7 | N1 | H1 | 179.9° | 174.7° |
| C7 | N1 | C1 | H1 | 180.0° | 180.0° |
| C7 | N1 | C1 | C3 | 80.7° | 146.9° |
| C7 | N1 | C1 | C2 | 99.1° | 33.4° |
| N1 | C1 | C3 | C2 | 179.8° | 179.7° |
| N1 | C1 | C3 | C5 | 179.7° | 179.8° |
| N1 | C1 | C2 | C4 | 179.2° | 180.0° |
| N1 | C1 | C2 | H2 | 0.8° | 0.1° |
| N1 | C1 | C3 | H7 | 0.3° | 0.3° |
| C1 | C3 | C5 | H7 | 180.0° | 179.5° |
| C1 | C3 | C5 | C6 | 0.7° | 0.5° |
| C3 | C1 | C2 | C4 | 1.0° | 0.3° |
| C3 | C1 | N1 | H1 | 99.3° | 33.0° |
| C3 | C1 | C2 | H2 | 179.0° | 179.8° |
| C1 | C3 | C5 | H6 | 179.3° | 179.6° |
| C5 | C3 | C1 | C2 | 0.1° | 0.6° |
| C3 | C5 | C6 | H6 | 180.0° | 179.9° |
| C3 | C5 | C6 | C4 | 0.3° | 0.2° |
| C3 | C5 | C6 | H5 | 179.7° | 179.8° |
| C1 | C2 | C4 | H2 | 180.0° | 179.9° |
| C1 | C2 | C4 | C6 | 1.4° | 0.0° |
| C2 | C1 | N1 | H1 | 80.9° | 146.6° |
| C1 | C2 | C4 | H4 | 178.6° | 179.9° |
| C2 | C1 | C3 | H7 | 179.9° | 179.9° |
| C5 | C6 | C4 | C2 | 0.8° | 0.1° |
| C5 | C6 | C4 | H5 | 180.0° | 180.0° |
| C5 | C6 | C4 | H4 | 179.2° | 180.0° |
| C6 | C5 | C3 | H7 | 179.3° | 180.0° |
| C2 | C4 | C6 | H4 | 180.0° | 179.9° |
| C2 | C4 | C6 | H5 | 179.2° | 180.0° |
| C6 | C4 | C2 | H2 | 178.6° | 179.9° |
| C4 | C6 | C5 | H6 | 179.7° | 179.9° |
| H2 | C2 | C4 | H4 | 1.4° | 0.0° |
| H4 | C4 | C6 | H5 | 0.8° | 0.0° |
| H5 | C6 | C5 | H6 | 0.3° | 0.1° |
| H6 | C5 | C3 | H7 | 0.7° | 0.1° |
