A1AJ1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.50Å | |
| C1 | O | doub | 1.21Å | 1.23Å | |
| N | C1 | sing | 1.35Å | 1.34Å | |
| C2 | N | sing | 1.47Å | 1.45Å | |
| C3 | C2 | sing | 1.51Å | 1.54Å | |
| C3 | N1 | doub | 1.31Å | 1.33Å | Aromatic |
| N1 | C4 | sing | 1.34Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.35Å | 1.35Å | Aromatic |
| C5 | N2 | sing | 1.37Å | 1.37Å | Aromatic |
| N2 | C3 | sing | 1.35Å | 1.35Å | Aromatic |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| N | H4 | sing | 0.97Å | 1.00Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| N2 | H | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | O | 121.9° | 120.0° |
| C | C1 | N | 116.2° | 120.0° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H2 | 109.5° | 109.4° |
| C1 | C | H3 | 109.5° | 109.5° |
| O | C1 | N | 121.9° | 120.0° |
| C1 | N | C2 | 121.3° | 120.0° |
| C1 | N | H4 | 119.4° | 120.0° |
| N | C2 | C3 | 113.8° | 109.5° |
| C2 | N | H4 | 119.3° | 120.0° |
| N | C2 | H6 | 108.4° | 109.5° |
| N | C2 | H5 | 108.4° | 109.5° |
| C2 | C3 | N1 | 124.8° | 125.7° |
| C2 | C3 | N2 | 123.6° | 125.7° |
| C3 | C2 | H6 | 108.4° | 109.5° |
| C3 | C2 | H5 | 108.4° | 109.5° |
| C3 | N1 | C4 | 105.1° | 109.3° |
| N1 | C3 | N2 | 111.0° | 108.7° |
| N1 | C4 | C5 | 110.1° | 108.0° |
| N1 | C4 | H7 | 124.9° | 126.0° |
| C4 | C5 | N2 | 106.3° | 106.9° |
| C5 | C4 | H7 | 125.0° | 126.0° |
| C4 | C5 | H8 | 126.8° | 126.6° |
| C5 | N2 | C3 | 107.4° | 107.2° |
| N2 | C5 | H8 | 126.8° | 126.6° |
| C5 | N2 | H | 126.3° | 126.5° |
| C3 | N2 | H | 126.3° | 126.4° |
| H1 | C | H2 | 109.5° | 109.5° |
| H1 | C | H3 | 109.4° | 109.5° |
| H2 | C | H3 | 109.5° | 109.5° |
| H6 | C2 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | O | N | 179.3° | 180.0° |
| C | C1 | N | C2 | 149.9° | 180.0° |
| C1 | C | H1 | H2 | 120.0° | 120.0° |
| C1 | C | H1 | H3 | 120.0° | 120.0° |
| C1 | C | H2 | H3 | 120.0° | 120.0° |
| C | C1 | N | H4 | 30.1° | 0.0° |
| O | C1 | N | C2 | 30.8° | 0.0° |
| O | C1 | C | H1 | 0.0° | 0.0° |
| O | C1 | C | H2 | 120.0° | 120.0° |
| O | C1 | C | H3 | 120.0° | 120.0° |
| O | C1 | N | H4 | 149.2° | 179.9° |
| C1 | N | C2 | H4 | 180.0° | 180.0° |
| C1 | N | C2 | C3 | 119.3° | 180.0° |
| N | C1 | C | H1 | 179.3° | 180.0° |
| N | C1 | C | H2 | 59.3° | 60.0° |
| N | C1 | C | H3 | 60.7° | 60.0° |
| C1 | N | C2 | H6 | 1.3° | 60.0° |
| C1 | N | C2 | H5 | 120.0° | 60.0° |
| N | C2 | C3 | H6 | 120.7° | 120.0° |
| N | C2 | C3 | H5 | 120.6° | 120.0° |
| N | C2 | C3 | N1 | 130.2° | 85.1° |
| N | C2 | C3 | N2 | 59.4° | 95.0° |
| N | C2 | H6 | H5 | 118.0° | 120.0° |
| C2 | C3 | N1 | N2 | 171.4° | 179.9° |
| C2 | C3 | N1 | C4 | 170.3° | 180.0° |
| C2 | C3 | N2 | C5 | 170.7° | 180.0° |
| C3 | C2 | N | H4 | 60.7° | 0.0° |
| C3 | C2 | H6 | H5 | 118.0° | 120.1° |
| C2 | C3 | N2 | H | 9.4° | 0.1° |
| C3 | N1 | C4 | C5 | 0.9° | 0.1° |
| N1 | C3 | N2 | C5 | 0.9° | 0.1° |
| C3 | N1 | C4 | H7 | 179.1° | 180.0° |
| N1 | C3 | C2 | H6 | 9.6° | 154.9° |
| N1 | C3 | C2 | H5 | 109.1° | 34.9° |
| N1 | C3 | N2 | H | 179.1° | 180.0° |
| N1 | C4 | C5 | H7 | 180.0° | 180.0° |
| N1 | C4 | C5 | N2 | 0.4° | 0.0° |
| C4 | N1 | C3 | N2 | 1.1° | 0.1° |
| N1 | C4 | C5 | H8 | 179.6° | 180.0° |
| C4 | C5 | N2 | H8 | 180.0° | 180.0° |
| C4 | C5 | N2 | C3 | 0.3° | 0.0° |
| C4 | C5 | N2 | H | 179.7° | 180.0° |
| C5 | N2 | C3 | H | 180.0° | 180.0° |
| N2 | C5 | C4 | H7 | 179.6° | 180.0° |
| C3 | N2 | C5 | H8 | 179.7° | 180.0° |
| N2 | C3 | C2 | H6 | 179.9° | 24.9° |
| N2 | C3 | C2 | H5 | 61.2° | 145.0° |
| H7 | C4 | C5 | H8 | 0.4° | 0.0° |
| H8 | C5 | N2 | H | 0.3° | 0.0° |
| H1 | C | H2 | H3 | 120.0° | 120.0° |
| H4 | N | C2 | H6 | 178.7° | 120.0° |
| H4 | N | C2 | H5 | 60.0° | 120.1° |
