A1B0N
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.40Å | 1.37Å | |
| C | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
| N1 | C4 | doub | 1.32Å | 1.34Å | Aromatic |
| C4 | C | sing | 1.40Å | 1.41Å | Aromatic |
| N2 | C4 | sing | 1.40Å | 1.42Å | |
| N2 | C5 | sing | 1.37Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.35Å | 1.36Å | Aromatic |
| C6 | C7 | sing | 1.41Å | 1.41Å | Aromatic |
| C7 | C8 | doub | 1.35Å | 1.36Å | Aromatic |
| C8 | N2 | sing | 1.37Å | 1.38Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N | H | sing | 0.97Å | 1.00Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| C1 | H2 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | C1 | 120.9° | 120.5° |
| N | C | C4 | 122.0° | 120.5° |
| C | N | H | 109.5° | 120.0° |
| C | N | H1 | 109.5° | 120.0° |
| C | C1 | C2 | 120.4° | 118.4° |
| C1 | C | C4 | 116.8° | 119.0° |
| C | C1 | H2 | 119.8° | 120.8° |
| C1 | C2 | C3 | 118.3° | 119.3° |
| C2 | C1 | H2 | 119.8° | 120.8° |
| C1 | C2 | H3 | 120.8° | 120.3° |
| C2 | C3 | N1 | 123.6° | 121.0° |
| C3 | C2 | H3 | 120.9° | 120.3° |
| C2 | C3 | H4 | 118.2° | 119.5° |
| C3 | N1 | C4 | 117.7° | 121.7° |
| N1 | C3 | H4 | 118.2° | 119.6° |
| N1 | C4 | C | 123.1° | 120.6° |
| N1 | C4 | N2 | 113.8° | 119.7° |
| C | C4 | N2 | 122.9° | 119.7° |
| C4 | N2 | C5 | 125.0° | 125.7° |
| C4 | N2 | C8 | 126.6° | 125.7° |
| N2 | C5 | C6 | 108.1° | 108.2° |
| C5 | N2 | C8 | 108.4° | 108.6° |
| N2 | C5 | H5 | 125.9° | 125.9° |
| C5 | C6 | C7 | 107.7° | 107.5° |
| C6 | C5 | H5 | 125.9° | 125.9° |
| C5 | C6 | H6 | 126.2° | 126.3° |
| C6 | C7 | C8 | 107.7° | 107.5° |
| C7 | C6 | H6 | 126.1° | 126.2° |
| C6 | C7 | H7 | 126.2° | 126.2° |
| C7 | C8 | N2 | 108.1° | 108.2° |
| C8 | C7 | H7 | 126.1° | 126.3° |
| C7 | C8 | H8 | 126.0° | 125.9° |
| N2 | C8 | H8 | 126.0° | 125.9° |
| H | N | H1 | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | C1 | C4 | 174.0° | 180.0° |
| N | C | C1 | C2 | 172.0° | 180.0° |
| N | C | C4 | N1 | 170.9° | 180.0° |
| N | C | C4 | N2 | 14.6° | 0.0° |
| C | N | H | H1 | 120.0° | 180.0° |
| N | C | C1 | H2 | 8.0° | 0.0° |
| C | C1 | C2 | H2 | 180.0° | 180.0° |
| C | C1 | C2 | C3 | 0.1° | 0.0° |
| C1 | C | C4 | N1 | 3.0° | 0.0° |
| C1 | C | C4 | N2 | 171.4° | 180.0° |
| C1 | C | N | H | 180.0° | 171.9° |
| C1 | C | N | H1 | 60.0° | 8.1° |
| C | C1 | C2 | H3 | 179.9° | 180.0° |
| C1 | C2 | C3 | H3 | 180.0° | 179.9° |
| C1 | C2 | C3 | N1 | 1.2° | 0.0° |
| C2 | C1 | C | C4 | 2.0° | 0.0° |
| C1 | C2 | C3 | H4 | 178.8° | 180.0° |
| C2 | C3 | N1 | H4 | 180.0° | 179.9° |
| C2 | C3 | N1 | C4 | 0.3° | 0.0° |
| C3 | C2 | C1 | H2 | 179.9° | 180.0° |
| C3 | N1 | C4 | C | 1.9° | 0.0° |
| C3 | N1 | C4 | N2 | 173.0° | 180.0° |
| N1 | C3 | C2 | H3 | 178.8° | 180.0° |
| N1 | C4 | C | N2 | 174.4° | 180.0° |
| N1 | C4 | N2 | C5 | 24.0° | 42.9° |
| N1 | C4 | N2 | C8 | 153.3° | 136.6° |
| C4 | N1 | C3 | H4 | 179.7° | 180.0° |
| C | C4 | N2 | C5 | 150.9° | 137.1° |
| C | C4 | N2 | C8 | 31.8° | 43.4° |
| C4 | C | N | H | 6.3° | 8.1° |
| C4 | C | N | H1 | 113.7° | 171.9° |
| C4 | C | C1 | H2 | 178.0° | 180.0° |
| C4 | N2 | C5 | C8 | 177.7° | 179.6° |
| C4 | N2 | C5 | C6 | 177.5° | 180.0° |
| C4 | N2 | C8 | C7 | 177.5° | 180.0° |
| C4 | N2 | C5 | H5 | 2.5° | 0.3° |
| C4 | N2 | C8 | H8 | 2.5° | 0.3° |
| N2 | C5 | C6 | H5 | 180.0° | 179.8° |
| N2 | C5 | C6 | C7 | 0.2° | 0.2° |
| C5 | N2 | C8 | C7 | 0.1° | 0.5° |
| N2 | C5 | C6 | H6 | 179.8° | 179.7° |
| C5 | N2 | C8 | H8 | 179.9° | 179.8° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.2° | 0.1° |
| C6 | C5 | N2 | C8 | 0.2° | 0.4° |
| C5 | C6 | C7 | H7 | 179.8° | 179.9° |
| C6 | C7 | C8 | H7 | 180.0° | 179.8° |
| C6 | C7 | C8 | N2 | 0.0° | 0.3° |
| C7 | C6 | C5 | H5 | 179.7° | 180.0° |
| C6 | C7 | C8 | H8 | 180.0° | 180.0° |
| C7 | C8 | N2 | H8 | 180.0° | 179.7° |
| C8 | C7 | C6 | H6 | 179.9° | 180.0° |
| C8 | N2 | C5 | H5 | 179.7° | 179.8° |
| N2 | C8 | C7 | H7 | 180.0° | 179.8° |
| H5 | C5 | C6 | H6 | 0.2° | 0.1° |
| H6 | C6 | C7 | H7 | 0.1° | 0.2° |
| H7 | C7 | C8 | H8 | 0.0° | 0.1° |
| H2 | C1 | C2 | H3 | 0.0° | 0.0° |
| H3 | C2 | C3 | H4 | 1.2° | 0.1° |
