A1AY3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR1 | C1 | sing | 1.89Å | 1.87Å | |
| C1 | N1 | doub | 1.30Å | 1.32Å | Aromatic |
| N1 | N2 | sing | 1.40Å | 1.37Å | Aromatic |
| N2 | C2 | sing | 1.37Å | 1.36Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | N3 | sing | 1.32Å | 1.35Å | Aromatic |
| N3 | C4 | doub | 1.32Å | 1.36Å | Aromatic |
| C4 | C5 | sing | 1.37Å | 1.37Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.46Å | 1.42Å | Aromatic |
| C2 | C6 | sing | 1.41Å | 1.42Å | Aromatic |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| N2 | H1 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR1 | C1 | N1 | 121.4° | 126.1° |
| BR1 | C1 | C6 | 127.3° | 126.1° |
| C1 | N1 | N2 | 106.8° | 110.1° |
| N1 | C1 | C6 | 111.2° | 107.7° |
| N1 | N2 | C2 | 111.0° | 109.1° |
| N1 | N2 | H1 | 124.5° | 125.5° |
| N2 | C2 | C3 | 133.3° | 134.7° |
| N2 | C2 | C6 | 106.8° | 106.7° |
| C2 | N2 | H1 | 124.5° | 125.5° |
| C2 | C3 | N3 | 120.6° | 120.2° |
| C3 | C2 | C6 | 119.9° | 118.6° |
| C2 | C3 | H2 | 119.7° | 119.9° |
| C3 | N3 | C4 | 119.1° | 122.6° |
| N3 | C3 | H2 | 119.7° | 119.9° |
| N3 | C4 | C5 | 123.9° | 121.4° |
| N3 | C4 | H3 | 118.1° | 119.3° |
| C4 | C5 | C6 | 117.4° | 118.7° |
| C5 | C4 | H3 | 118.0° | 119.3° |
| C4 | C5 | H4 | 121.3° | 120.6° |
| C5 | C6 | C1 | 136.8° | 135.1° |
| C5 | C6 | C2 | 119.1° | 118.5° |
| C6 | C5 | H4 | 121.3° | 120.7° |
| C1 | C6 | C2 | 104.2° | 106.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR1 | C1 | N1 | C6 | 180.0° | 179.8° |
| BR1 | C1 | N1 | N2 | 180.0° | 179.7° |
| BR1 | C1 | C6 | C5 | 0.0° | 0.2° |
| BR1 | C1 | C6 | C2 | 180.0° | 179.7° |
| C1 | N1 | N2 | C2 | 0.1° | 0.0° |
| N1 | C1 | C6 | C5 | 179.9° | 180.0° |
| N1 | C1 | C6 | C2 | 0.0° | 0.1° |
| C1 | N1 | N2 | H1 | 180.0° | 180.0° |
| N1 | N2 | C2 | H1 | 180.0° | 180.0° |
| N1 | N2 | C2 | C3 | 179.9° | 179.9° |
| N2 | N1 | C1 | C6 | 0.1° | 0.0° |
| N1 | N2 | C2 | C6 | 0.1° | 0.1° |
| N2 | C2 | C3 | C6 | 180.0° | 179.9° |
| N2 | C2 | C3 | N3 | 179.9° | 180.0° |
| N2 | C2 | C6 | C5 | 180.0° | 180.0° |
| N2 | C2 | C6 | C1 | 0.0° | 0.1° |
| N2 | C2 | C3 | H2 | 0.0° | 0.1° |
| C2 | C3 | N3 | H2 | 180.0° | 179.9° |
| C2 | C3 | N3 | C4 | 0.1° | 0.1° |
| C3 | C2 | C6 | C5 | 0.0° | 0.1° |
| C3 | C2 | C6 | C1 | 180.0° | 180.0° |
| C3 | C2 | N2 | H1 | 0.1° | 0.1° |
| C3 | N3 | C4 | C5 | 0.0° | 0.1° |
| N3 | C3 | C2 | C6 | 0.1° | 0.1° |
| C3 | N3 | C4 | H3 | 180.0° | 179.9° |
| N3 | C4 | C5 | H3 | 180.0° | 180.0° |
| N3 | C4 | C5 | C6 | 0.1° | 0.1° |
| C4 | N3 | C3 | H2 | 179.9° | 180.0° |
| N3 | C4 | C5 | H4 | 179.9° | 180.0° |
| C4 | C5 | C6 | H4 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 180.0° | 180.0° |
| C4 | C5 | C6 | C2 | 0.1° | 0.1° |
| C5 | C6 | C1 | C2 | 180.0° | 179.9° |
| C6 | C5 | C4 | H3 | 179.9° | 179.9° |
| C1 | C6 | C5 | H4 | 0.0° | 0.1° |
| C6 | C2 | C3 | H2 | 179.9° | 180.0° |
| C2 | C6 | C5 | H4 | 180.0° | 180.0° |
| C6 | C2 | N2 | H1 | 180.0° | 180.0° |
| H3 | C4 | C5 | H4 | 0.1° | 0.0° |
