AJY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C | sing | 1.51Å | 1.51Å | |
| BR | C1 | sing | 1.89Å | 1.87Å | |
| C | C1 | sing | 1.39Å | 1.48Å | Aromatic |
| C | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.40Å | 1.50Å | Aromatic |
| C4 | C7 | sing | 1.48Å | 1.46Å | |
| C3 | N | sing | 1.39Å | 1.37Å | |
| C7 | N1 | doub | 1.30Å | 1.36Å | |
| C7 | C6 | sing | 1.49Å | 1.47Å | |
| N1 | O1 | sing | 1.42Å | 1.39Å | |
| N | C6 | sing | 1.34Å | 1.35Å | |
| C6 | O | doub | 1.22Å | 1.28Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| N | H5 | sing | 0.97Å | 1.00Å | |
| C2 | H6 | sing | 1.08Å | 1.08Å | |
| O1 | H7 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C | C1 | 119.2° | 119.9° |
| C8 | C | C5 | 121.2° | 120.0° |
| C | C8 | H2 | 109.5° | 109.4° |
| C | C8 | H3 | 109.5° | 109.4° |
| C | C8 | H4 | 109.5° | 109.5° |
| BR | C1 | C | 114.2° | 119.8° |
| BR | C1 | C2 | 122.8° | 119.7° |
| C1 | C | C5 | 119.6° | 120.1° |
| C | C1 | C2 | 123.1° | 120.5° |
| C | C5 | C4 | 117.0° | 119.7° |
| C | C5 | H1 | 121.5° | 120.1° |
| C1 | C2 | C3 | 118.0° | 120.2° |
| C1 | C2 | H6 | 121.0° | 119.9° |
| C5 | C4 | C3 | 125.1° | 120.5° |
| C5 | C4 | C7 | 130.7° | 133.1° |
| C4 | C5 | H1 | 121.5° | 120.1° |
| C2 | C3 | C4 | 117.2° | 119.0° |
| C2 | C3 | N | 132.9° | 131.5° |
| C3 | C2 | H6 | 121.0° | 119.9° |
| C3 | C4 | C7 | 104.2° | 106.5° |
| C4 | C3 | N | 109.9° | 109.5° |
| C4 | C7 | N1 | 125.5° | 127.6° |
| C4 | C7 | C6 | 105.5° | 104.9° |
| C3 | N | C6 | 109.6° | 111.5° |
| C3 | N | H5 | 125.2° | 124.3° |
| N1 | C7 | C6 | 129.0° | 127.5° |
| C7 | N1 | O1 | 119.7° | 120.0° |
| C7 | C6 | N | 110.8° | 107.7° |
| C7 | C6 | O | 124.1° | 126.2° |
| N1 | O1 | H7 | 109.5° | 114.0° |
| N | C6 | O | 125.0° | 126.1° |
| C6 | N | H5 | 125.2° | 124.2° |
| H2 | C8 | H3 | 109.5° | 109.5° |
| H2 | C8 | H4 | 109.5° | 109.4° |
| H3 | C8 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C | C1 | BR | 0.3° | 0.1° |
| C8 | C | C1 | C5 | 179.9° | 180.0° |
| C8 | C | C1 | C2 | 179.6° | 180.0° |
| C8 | C | C5 | C4 | 180.0° | 180.0° |
| C8 | C | C5 | H1 | 0.1° | 0.0° |
| C | C8 | H2 | H3 | 120.0° | 120.0° |
| C | C8 | H2 | H4 | 120.0° | 120.0° |
| C | C8 | H3 | H4 | 120.0° | 120.0° |
| BR | C1 | C | C2 | 179.9° | 180.0° |
| BR | C1 | C | C5 | 179.5° | 180.0° |
| BR | C1 | C2 | C3 | 179.6° | 180.0° |
| BR | C1 | C2 | H6 | 0.5° | 0.0° |
| C1 | C | C5 | C4 | 0.1° | 0.0° |
| C | C1 | C2 | C3 | 0.5° | 0.0° |
| C1 | C | C5 | H1 | 180.0° | 180.0° |
| C1 | C | C8 | H2 | 89.9° | 90.0° |
| C1 | C | C8 | H3 | 150.1° | 150.0° |
| C1 | C | C8 | H4 | 30.1° | 30.0° |
| C | C1 | C2 | H6 | 179.5° | 180.0° |
| C5 | C | C1 | C2 | 0.5° | 0.0° |
| C | C5 | C4 | H1 | 180.0° | 180.0° |
| C | C5 | C4 | C3 | 0.3° | 0.0° |
| C | C5 | C4 | C7 | 179.6° | 179.7° |
| C5 | C | C8 | H2 | 89.9° | 90.1° |
| C5 | C | C8 | H3 | 30.1° | 29.9° |
| C5 | C | C8 | H4 | 150.1° | 150.0° |
| C1 | C2 | C3 | H6 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | N | 179.4° | 179.7° |
| C5 | C4 | C3 | C2 | 0.3° | 0.0° |
| C5 | C4 | C3 | C7 | 179.9° | 179.7° |
| C5 | C4 | C3 | N | 179.9° | 179.8° |
| C5 | C4 | C7 | N1 | 0.4° | 0.3° |
| C5 | C4 | C7 | C6 | 180.0° | 179.7° |
| C2 | C3 | C4 | N | 179.6° | 179.8° |
| C2 | C3 | C4 | C7 | 179.6° | 179.7° |
| C2 | C3 | N | C6 | 179.6° | 179.7° |
| C2 | C3 | N | H5 | 0.5° | 0.2° |
| C3 | C4 | C7 | N1 | 179.7° | 180.0° |
| C3 | C4 | C7 | C6 | 0.1° | 0.0° |
| C4 | C3 | N | C6 | 0.0° | 0.0° |
| C3 | C4 | C5 | H1 | 179.7° | 180.0° |
| C4 | C3 | N | H5 | 180.0° | 179.9° |
| C4 | C3 | C2 | H6 | 179.9° | 180.0° |
| C7 | C4 | C3 | N | 0.0° | 0.0° |
| C4 | C7 | N1 | C6 | 179.6° | 180.0° |
| C4 | C7 | N1 | O1 | 179.7° | 180.0° |
| C4 | C7 | C6 | N | 0.1° | 0.0° |
| C4 | C7 | C6 | O | 179.2° | 180.0° |
| C7 | C4 | C5 | H1 | 0.5° | 0.3° |
| C3 | N | C6 | C7 | 0.1° | 0.0° |
| C3 | N | C6 | H5 | 180.0° | 179.9° |
| C3 | N | C6 | O | 179.3° | 180.0° |
| N | C3 | C2 | H6 | 0.6° | 0.3° |
| N1 | C7 | C6 | N | 179.7° | 180.0° |
| N1 | C7 | C6 | O | 0.4° | 0.0° |
| C7 | N1 | O1 | H7 | 0.2° | 180.0° |
| C6 | C7 | N1 | O1 | 0.1° | 0.0° |
| C7 | C6 | N | O | 179.3° | 180.0° |
| C7 | C6 | N | H5 | 180.0° | 179.9° |
| O | C6 | N | H5 | 0.7° | 0.1° |
| H2 | C8 | H3 | H4 | 120.0° | 120.0° |
