A1H4N
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL6 | C5 | sing | 1.74Å | 1.74Å | |
| N7 | C5 | doub | 1.32Å | 1.31Å | Aromatic |
| N7 | C8 | sing | 1.32Å | 1.30Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| CL9 | C8 | sing | 1.74Å | 1.72Å | |
| C8 | C2 | doub | 1.39Å | 1.42Å | Aromatic |
| C4 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| C2 | N3 | sing | 1.33Å | 1.35Å | Aromatic |
| C2 | N1 | sing | 1.39Å | 1.33Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| N1 | H11 | sing | 0.97Å | 1.00Å | |
| C4 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL6 | C5 | N7 | 115.6° | 119.9° |
| CL6 | C5 | C4 | 119.3° | 119.9° |
| C5 | N7 | C8 | 113.4° | 120.0° |
| N7 | C5 | C4 | 125.0° | 120.2° |
| N7 | C8 | CL9 | 115.1° | 120.0° |
| N7 | C8 | C2 | 125.2° | 119.9° |
| C5 | C4 | N3 | 121.9° | 120.1° |
| C5 | C4 | H12 | 119.1° | 119.9° |
| CL9 | C8 | C2 | 119.7° | 120.1° |
| C8 | C2 | N3 | 119.1° | 119.8° |
| C8 | C2 | N1 | 122.3° | 120.1° |
| C4 | N3 | C2 | 115.4° | 120.0° |
| N3 | C4 | H12 | 119.1° | 120.0° |
| N3 | C2 | N1 | 118.6° | 120.1° |
| C2 | N1 | H10 | 109.5° | 120.0° |
| C2 | N1 | H11 | 109.5° | 120.0° |
| H10 | N1 | H11 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL6 | C5 | N7 | C4 | 179.9° | 179.5° |
| CL6 | C5 | N7 | C8 | 180.0° | 179.7° |
| CL6 | C5 | C4 | N3 | 180.0° | 180.0° |
| CL6 | C5 | C4 | H12 | 0.0° | 0.5° |
| C5 | N7 | C8 | CL9 | 180.0° | 179.5° |
| C5 | N7 | C8 | C2 | 0.1° | 0.5° |
| N7 | C5 | C4 | N3 | 0.0° | 0.5° |
| N7 | C5 | C4 | H12 | 180.0° | 180.0° |
| C8 | N7 | C5 | C4 | 0.1° | 0.7° |
| N7 | C8 | CL9 | C2 | 180.0° | 180.0° |
| N7 | C8 | C2 | N3 | 0.0° | 0.0° |
| N7 | C8 | C2 | N1 | 180.0° | 179.7° |
| C5 | C4 | N3 | H12 | 180.0° | 179.5° |
| C5 | C4 | N3 | C2 | 0.0° | 0.0° |
| CL9 | C8 | C2 | N3 | 180.0° | 180.0° |
| CL9 | C8 | C2 | N1 | 0.0° | 0.3° |
| C8 | C2 | N3 | C4 | 0.0° | 0.2° |
| C8 | C2 | N3 | N1 | 180.0° | 179.8° |
| C8 | C2 | N1 | H10 | 180.0° | 179.7° |
| C8 | C2 | N1 | H11 | 60.0° | 0.3° |
| C4 | N3 | C2 | N1 | 180.0° | 180.0° |
| N3 | C2 | N1 | H10 | 0.0° | 0.0° |
| N3 | C2 | N1 | H11 | 120.0° | 180.0° |
| C2 | N3 | C4 | H12 | 180.0° | 179.5° |
| C2 | N1 | H10 | H11 | 120.0° | 180.0° |
