AIN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C7 | sing | 1.35Å | 1.33Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C7 | O2 | doub | 1.22Å | 1.22Å | |
| C7 | C3 | sing | 1.47Å | 1.50Å | |
| C3 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| C3 | C2 | doub | 1.40Å | 1.51Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | O3 | sing | 1.36Å | 1.38Å | |
| O3 | C8 | sing | 1.34Å | 1.48Å | |
| C8 | O4 | doub | 1.21Å | 1.22Å | |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C9 | H91 | sing | 1.09Å | 1.11Å | |
| C9 | H92 | sing | 1.09Å | 1.12Å | |
| C9 | H93 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | O1 | HO1 | 115.8° | 120.0° |
| O1 | C7 | O2 | 115.9° | 120.0° |
| O1 | C7 | C3 | 121.2° | 120.0° |
| O2 | C7 | C3 | 122.7° | 120.0° |
| C7 | C3 | C4 | 120.2° | 120.2° |
| C7 | C3 | C2 | 120.9° | 120.2° |
| C4 | C3 | C2 | 118.5° | 119.6° |
| C3 | C4 | C5 | 119.6° | 119.9° |
| C3 | C4 | H4 | 120.7° | 120.1° |
| C3 | C2 | C1 | 117.8° | 119.7° |
| C3 | C2 | O3 | 116.5° | 120.2° |
| C5 | C4 | H4 | 119.7° | 120.0° |
| C4 | C5 | C6 | 121.2° | 120.3° |
| C4 | C5 | H5 | 119.8° | 119.9° |
| C6 | C5 | H5 | 119.0° | 119.8° |
| C5 | C6 | C1 | 121.9° | 120.4° |
| C5 | C6 | H6 | 119.3° | 119.8° |
| C1 | C6 | H6 | 118.8° | 119.8° |
| C6 | C1 | C2 | 120.9° | 120.2° |
| C6 | C1 | H1 | 119.1° | 120.0° |
| C2 | C1 | H1 | 120.0° | 119.9° |
| C1 | C2 | O3 | 125.7° | 120.2° |
| C2 | O3 | C8 | 129.4° | 120.0° |
| O3 | C8 | O4 | 117.7° | 120.0° |
| O3 | C8 | C9 | 123.2° | 120.0° |
| O4 | C8 | C9 | 119.1° | 120.0° |
| C8 | C9 | H91 | 123.3° | 109.5° |
| C8 | C9 | H92 | 107.3° | 109.5° |
| C8 | C9 | H93 | 107.3° | 109.5° |
| H91 | C9 | H92 | 107.3° | 109.4° |
| H91 | C9 | H93 | 107.3° | 109.5° |
| H92 | C9 | H93 | 102.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C7 | O2 | C3 | 174.6° | 180.0° |
| O1 | C7 | C3 | C4 | 6.7° | 0.0° |
| O1 | C7 | C3 | C2 | 179.7° | 179.5° |
| HO1 | O1 | C7 | O2 | 180.0° | 0.0° |
| HO1 | O1 | C7 | C3 | 5.3° | 180.0° |
| O2 | C7 | C3 | C4 | 179.0° | 179.9° |
| O2 | C7 | C3 | C2 | 6.0° | 0.5° |
| C7 | C3 | C4 | C2 | 173.1° | 179.4° |
| C7 | C3 | C4 | C5 | 177.3° | 180.0° |
| C7 | C3 | C4 | H4 | 2.7° | 0.3° |
| C7 | C3 | C2 | C1 | 176.8° | 180.0° |
| C7 | C3 | C2 | O3 | 5.2° | 0.2° |
| C3 | C4 | C5 | H4 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 2.1° | 0.3° |
| C3 | C4 | C5 | H5 | 177.9° | 179.8° |
| C4 | C3 | C2 | C1 | 3.7° | 0.6° |
| C4 | C3 | C2 | O3 | 178.3° | 179.7° |
| C2 | C3 | C4 | C5 | 4.2° | 0.6° |
| C2 | C3 | C4 | H4 | 175.9° | 179.7° |
| C3 | C2 | C1 | C6 | 1.3° | 0.3° |
| C3 | C2 | C1 | O3 | 177.7° | 179.8° |
| C3 | C2 | C1 | H1 | 178.7° | 179.8° |
| C3 | C2 | O3 | C8 | 96.9° | 171.6° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 0.5° | 0.1° |
| C4 | C5 | C6 | H6 | 179.5° | 180.0° |
| H4 | C4 | C5 | C6 | 177.9° | 180.0° |
| H4 | C4 | C5 | H5 | 2.1° | 0.1° |
| C5 | C6 | C1 | H6 | 180.0° | 179.9° |
| C5 | C6 | C1 | C2 | 0.9° | 0.0° |
| C5 | C6 | C1 | H1 | 179.2° | 180.0° |
| H5 | C5 | C6 | C1 | 179.5° | 179.9° |
| H5 | C5 | C6 | H6 | 0.5° | 0.1° |
| C6 | C1 | C2 | H1 | 180.0° | 179.9° |
| C6 | C1 | C2 | O3 | 179.0° | 179.9° |
| H6 | C6 | C1 | C2 | 179.1° | 180.0° |
| H6 | C6 | C1 | H1 | 0.8° | 0.1° |
| C1 | C2 | O3 | C8 | 80.8° | 8.1° |
| H1 | C1 | C2 | O3 | 1.0° | 0.0° |
| C2 | O3 | C8 | O4 | 156.2° | 6.4° |
| C2 | O3 | C8 | C9 | 23.7° | 173.6° |
| O3 | C8 | O4 | C9 | 179.9° | 180.0° |
| O3 | C8 | C9 | H91 | 180.0° | 180.0° |
| O3 | C8 | C9 | H92 | 54.7° | 60.1° |
| O3 | C8 | C9 | H93 | 54.7° | 59.9° |
| O4 | C8 | C9 | H91 | 0.1° | 0.0° |
| O4 | C8 | C9 | H92 | 125.1° | 120.0° |
| O4 | C8 | C9 | H93 | 125.4° | 120.1° |
| C8 | C9 | H91 | H92 | 125.3° | 119.9° |
| C8 | C9 | H91 | H93 | 125.3° | 120.1° |
| C8 | C9 | H92 | H93 | 112.8° | 120.0° |
| H91 | C9 | H92 | H93 | 112.8° | 120.0° |
