A1AJY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.47Å | 1.48Å | |
| N | C1 | sing | 1.32Å | 1.35Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.48Å | 1.47Å | |
| C5 | C6 | doub | 1.33Å | 1.29Å | |
| C7 | C4 | sing | 1.40Å | 1.43Å | Aromatic |
| N | C7 | doub | 1.32Å | 1.35Å | Aromatic |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | 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 | 119.5° | 119.1° |
| C | N | C7 | 119.1° | 119.0° |
| N | C | H2 | 109.5° | 109.4° |
| N | C | H | 109.5° | 109.4° |
| N | C | H1 | 109.5° | 109.5° |
| N | C1 | C2 | 120.3° | 121.1° |
| C1 | N | C7 | 121.4° | 121.9° |
| N | C1 | H3 | 119.8° | 119.4° |
| C1 | C2 | C3 | 119.8° | 119.3° |
| C1 | C2 | H4 | 120.1° | 120.4° |
| C2 | C1 | H3 | 119.8° | 119.5° |
| C2 | C3 | C4 | 120.7° | 118.3° |
| C2 | C3 | H5 | 119.7° | 120.8° |
| C3 | C2 | H4 | 120.1° | 120.3° |
| C3 | C4 | C5 | 120.4° | 120.6° |
| C3 | C4 | C7 | 117.2° | 118.9° |
| C4 | C3 | H5 | 119.6° | 120.9° |
| C4 | C5 | C6 | 126.6° | 120.0° |
| C5 | C4 | C7 | 122.4° | 120.5° |
| C4 | C5 | H6 | 116.7° | 120.0° |
| C6 | C5 | H6 | 116.7° | 120.0° |
| C5 | C6 | H8 | 120.0° | 120.0° |
| C5 | C6 | H7 | 120.0° | 120.0° |
| C4 | C7 | N | 120.6° | 120.5° |
| C4 | C7 | H9 | 119.7° | 119.7° |
| N | C7 | H9 | 119.7° | 119.8° |
| H8 | C6 | H7 | 120.0° | 120.0° |
| H2 | C | H | 109.5° | 109.5° |
| H2 | C | H1 | 109.4° | 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 | C7 | 179.9° | 179.7° |
| C | N | C1 | C2 | 179.8° | 180.0° |
| C | N | C7 | C4 | 179.5° | 179.7° |
| C | N | C7 | H9 | 0.6° | 0.3° |
| C | N | C1 | H3 | 0.2° | 0.3° |
| N | C | H2 | H | 120.0° | 119.9° |
| N | C | H2 | H1 | 120.0° | 120.0° |
| N | C | H | H1 | 120.0° | 120.0° |
| N | C1 | C2 | H3 | 180.0° | 179.7° |
| N | C1 | C2 | C3 | 0.1° | 0.3° |
| C1 | N | C7 | C4 | 0.4° | 0.0° |
| C1 | N | C7 | H9 | 179.6° | 180.0° |
| N | C1 | C2 | H4 | 180.0° | 179.7° |
| C1 | N | C | H2 | 180.0° | 90.0° |
| C1 | N | C | H | 60.0° | 150.0° |
| C1 | N | C | H1 | 60.0° | 30.0° |
| C1 | C2 | C3 | H4 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C2 | C1 | N | C7 | 0.0° | 0.3° |
| C1 | C2 | C3 | H5 | 179.8° | 180.0° |
| C2 | C3 | C4 | H5 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 177.6° | 180.0° |
| C2 | C3 | C4 | C7 | 0.6° | 0.3° |
| C3 | C2 | C1 | H3 | 179.9° | 180.0° |
| C3 | C4 | C5 | C7 | 178.1° | 179.7° |
| C3 | C4 | C5 | C6 | 17.3° | 0.3° |
| C3 | C4 | C7 | N | 0.7° | 0.3° |
| C3 | C4 | C5 | H6 | 162.7° | 179.7° |
| C3 | C4 | C7 | H9 | 179.3° | 179.7° |
| C4 | C3 | C2 | H4 | 179.8° | 180.0° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C5 | C4 | C7 | N | 177.4° | 180.0° |
| C4 | C5 | C6 | H8 | 180.0° | 0.1° |
| C4 | C5 | C6 | H7 | 0.0° | 180.0° |
| C5 | C4 | C7 | H9 | 2.6° | 0.0° |
| C5 | C4 | C3 | H5 | 2.4° | 0.0° |
| C6 | C5 | C4 | C7 | 164.7° | 180.0° |
| C5 | C6 | H8 | H7 | 179.9° | 179.9° |
| C4 | C7 | N | H9 | 180.0° | 180.0° |
| C7 | C4 | C5 | H6 | 15.3° | 0.0° |
| C7 | C4 | C3 | H5 | 179.4° | 179.7° |
| C7 | N | C1 | H3 | 180.0° | 180.0° |
| C7 | N | C | H2 | 0.1° | 89.7° |
| C7 | N | C | H | 120.1° | 30.3° |
| C7 | N | C | H1 | 119.9° | 150.3° |
| H6 | C5 | C6 | H8 | 0.0° | 179.9° |
| H6 | C5 | C6 | H7 | 180.0° | 0.0° |
| H5 | C3 | C2 | H4 | 0.2° | 0.0° |
| H4 | C2 | C1 | H3 | 0.1° | 0.0° |
| H2 | C | H | H1 | 120.0° | 120.1° |
