A1AJU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C | doub | 1.33Å | 1.30Å | |
| C2 | C1 | sing | 1.48Å | 1.43Å | |
| C2 | C3 | doub | 1.36Å | 1.37Å | Aromatic |
| C3 | N | sing | 1.37Å | 1.37Å | Aromatic |
| N | C4 | sing | 1.35Å | 1.34Å | Aromatic |
| C4 | N1 | doub | 1.30Å | 1.32Å | Aromatic |
| N1 | C2 | sing | 1.35Å | 1.39Å | Aromatic |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C | H1 | sing | 1.08Å | 1.08Å | |
| C | H | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.08Å | 1.08Å | |
| N | H4 | sing | 0.97Å | 1.00Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 123.7° | 120.0° |
| C1 | C | H1 | 120.0° | 120.0° |
| C1 | C | H | 120.0° | 120.0° |
| C | C1 | H2 | 118.1° | 120.0° |
| C1 | C2 | C3 | 129.2° | 126.2° |
| C1 | C2 | N1 | 122.5° | 126.2° |
| C2 | C1 | H2 | 118.2° | 120.0° |
| C2 | C3 | N | 107.1° | 106.7° |
| C3 | C2 | N1 | 108.3° | 107.6° |
| C2 | C3 | H3 | 126.5° | 126.6° |
| C3 | N | C4 | 107.1° | 107.4° |
| C3 | N | H4 | 126.4° | 126.3° |
| N | C3 | H3 | 126.5° | 126.7° |
| N | C4 | N1 | 112.0° | 109.1° |
| N | C4 | H5 | 124.0° | 125.4° |
| C4 | N | H4 | 126.5° | 126.3° |
| C4 | N1 | C2 | 105.5° | 109.2° |
| N1 | C4 | H5 | 124.0° | 125.5° |
| H1 | C | H | 120.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | H2 | 180.0° | 179.9° |
| C | C1 | C2 | C3 | 179.1° | 180.0° |
| C | C1 | C2 | N1 | 1.0° | 0.0° |
| C1 | C | H1 | H | 180.0° | 180.0° |
| C1 | C2 | C3 | N1 | 179.9° | 180.0° |
| C1 | C2 | C3 | N | 179.9° | 180.0° |
| C1 | C2 | N1 | C4 | 179.8° | 180.0° |
| C2 | C1 | C | H1 | 0.0° | 0.0° |
| C2 | C1 | C | H | 180.0° | 180.0° |
| C1 | C2 | C3 | H3 | 0.1° | 0.0° |
| C2 | C3 | N | H3 | 180.0° | 180.0° |
| C2 | C3 | N | C4 | 0.2° | 0.0° |
| C3 | C2 | N1 | C4 | 0.3° | 0.0° |
| C3 | C2 | C1 | H2 | 0.9° | 0.1° |
| C2 | C3 | N | H4 | 179.9° | 179.9° |
| C3 | N | C4 | H4 | 180.0° | 179.9° |
| C3 | N | C4 | N1 | 0.0° | 0.0° |
| N | C3 | C2 | N1 | 0.3° | 0.0° |
| C3 | N | C4 | H5 | 180.0° | 180.0° |
| N | C4 | N1 | H5 | 180.0° | 180.0° |
| N | C4 | N1 | C2 | 0.2° | 0.0° |
| C4 | N | C3 | H3 | 179.9° | 180.0° |
| N1 | C4 | N | H4 | 180.0° | 179.9° |
| C2 | N1 | C4 | H5 | 179.8° | 180.0° |
| N1 | C2 | C1 | H2 | 179.0° | 179.9° |
| N1 | C2 | C3 | H3 | 179.8° | 180.0° |
| H5 | C4 | N | H4 | 0.0° | 0.1° |
| H1 | C | C1 | H2 | 180.0° | 179.9° |
| H | C | C1 | H2 | 0.0° | 0.1° |
| H4 | N | C3 | H3 | 0.1° | 0.1° |
