A1AJV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.47Å | 1.46Å | |
| N | C1 | sing | 1.36Å | 1.35Å | Aromatic |
| C1 | C2 | sing | 1.47Å | 1.42Å | |
| C2 | C3 | doub | 1.33Å | 1.31Å | |
| C4 | C1 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.37Å | Aromatic |
| N1 | C5 | doub | 1.31Å | 1.35Å | Aromatic |
| N | N1 | sing | 1.40Å | 1.38Å | Aromatic |
| C6 | N1 | sing | 1.47Å | 1.46Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | C1 | 131.9° | 126.1° |
| C | N | N1 | 125.7° | 126.1° |
| N | C | H2 | 109.5° | 109.5° |
| N | C | H | 109.5° | 109.4° |
| N | C | H1 | 109.5° | 109.4° |
| N | C1 | C2 | 123.7° | 126.5° |
| N | C1 | C4 | 112.5° | 107.1° |
| C1 | N | N1 | 102.3° | 107.8° |
| C1 | C2 | C3 | 120.5° | 120.0° |
| C2 | C1 | C4 | 123.8° | 126.4° |
| C1 | C2 | H3 | 119.7° | 120.0° |
| C2 | C3 | H5 | 120.0° | 120.0° |
| C2 | C3 | H4 | 120.0° | 120.0° |
| C3 | C2 | H3 | 119.7° | 120.0° |
| C1 | C4 | C5 | 104.7° | 107.7° |
| C1 | C4 | H6 | 127.6° | 126.2° |
| C4 | C5 | N1 | 107.2° | 108.7° |
| C5 | C4 | H6 | 127.6° | 126.2° |
| C4 | C5 | H7 | 126.4° | 125.7° |
| C5 | N1 | N | 113.2° | 108.8° |
| C5 | N1 | C6 | 123.8° | 125.6° |
| N1 | C5 | H7 | 126.4° | 125.6° |
| N | N1 | C6 | 122.9° | 125.7° |
| N1 | C6 | H8 | 109.5° | 109.5° |
| N1 | C6 | H10 | 109.4° | 109.4° |
| N1 | C6 | H9 | 109.5° | 109.5° |
| H8 | C6 | H10 | 109.5° | 109.5° |
| H8 | C6 | H9 | 109.5° | 109.5° |
| H10 | C6 | H9 | 109.5° | 109.5° |
| H5 | C3 | H4 | 120.0° | 120.0° |
| H2 | C | H | 109.5° | 109.5° |
| H2 | C | H1 | 109.5° | 109.5° |
| H | C | H1 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | C1 | N1 | 179.6° | 179.8° |
| C | N | C1 | C2 | 2.9° | 0.1° |
| C | N | C1 | C4 | 179.7° | 179.9° |
| C | N | N1 | C5 | 179.9° | 179.8° |
| C | N | N1 | C6 | 1.0° | 0.1° |
| N | C | H2 | H | 120.0° | 120.0° |
| N | C | H2 | H1 | 120.0° | 120.0° |
| N | C | H | H1 | 120.0° | 119.9° |
| N | C1 | C2 | C4 | 177.1° | 180.0° |
| N | C1 | C2 | C3 | 170.9° | 174.8° |
| N | C1 | C4 | C5 | 0.8° | 0.4° |
| C1 | N | N1 | C5 | 0.5° | 0.1° |
| C1 | N | N1 | C6 | 178.6° | 179.7° |
| N | C1 | C4 | H6 | 179.2° | 180.0° |
| N | C1 | C2 | H3 | 9.1° | 5.1° |
| C1 | N | C | H2 | 180.0° | 94.8° |
| C1 | N | C | H | 60.0° | 145.2° |
| C1 | N | C | H1 | 60.0° | 25.2° |
| C1 | C2 | C3 | H3 | 180.0° | 179.9° |
| C2 | C1 | C4 | C5 | 176.6° | 179.5° |
| C2 | C1 | N | N1 | 176.7° | 179.7° |
| C2 | C1 | C4 | H6 | 3.3° | 0.0° |
| C1 | C2 | C3 | H5 | 0.0° | 5.1° |
| C1 | C2 | C3 | H4 | 180.0° | 174.9° |
| C3 | C2 | C1 | C4 | 12.0° | 5.3° |
| C2 | C3 | H5 | H4 | 180.0° | 180.0° |
| C1 | C4 | C5 | H6 | 180.0° | 179.6° |
| C1 | C4 | C5 | N1 | 0.4° | 0.5° |
| C4 | C1 | N | N1 | 0.8° | 0.2° |
| C1 | C4 | C5 | H7 | 179.6° | 179.6° |
| C4 | C1 | C2 | H3 | 168.0° | 174.8° |
| C4 | C5 | N1 | H7 | 180.0° | 180.0° |
| C4 | C5 | N1 | N | 0.0° | 0.3° |
| C4 | C5 | N1 | C6 | 179.0° | 180.0° |
| C5 | N1 | N | C6 | 179.1° | 179.7° |
| N1 | C5 | C4 | H6 | 179.6° | 180.0° |
| C5 | N1 | C6 | H8 | 180.0° | 90.0° |
| C5 | N1 | C6 | H10 | 60.0° | 150.1° |
| C5 | N1 | C6 | H9 | 60.0° | 30.1° |
| N | N1 | C5 | H7 | 179.9° | 179.7° |
| N | N1 | C6 | H8 | 1.0° | 89.7° |
| N | N1 | C6 | H10 | 121.1° | 30.3° |
| N | N1 | C6 | H9 | 119.0° | 150.3° |
| N1 | N | C | H2 | 0.6° | 85.4° |
| N1 | N | C | H | 119.5° | 34.6° |
| N1 | N | C | H1 | 120.5° | 154.6° |
| C6 | N1 | C5 | H7 | 1.0° | 0.0° |
| N1 | C6 | H8 | H10 | 120.0° | 119.9° |
| N1 | C6 | H8 | H9 | 120.0° | 120.0° |
| N1 | C6 | H10 | H9 | 120.0° | 120.0° |
| H6 | C4 | C5 | H7 | 0.4° | 0.0° |
| H8 | C6 | H10 | H9 | 120.0° | 120.0° |
| H5 | C3 | C2 | H3 | 180.0° | 175.0° |
| H4 | C3 | C2 | H3 | 0.0° | 5.0° |
| H2 | C | H | H1 | 120.0° | 120.0° |
