A1AYR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR1 | C1 | sing | 1.89Å | 1.87Å | |
| C1 | C2 | sing | 1.38Å | 1.42Å | Aromatic |
| C2 | C3 | doub | 1.34Å | 1.35Å | Aromatic |
| C3 | S1 | sing | 1.76Å | 1.75Å | Aromatic |
| S1 | C4 | sing | 1.76Å | 1.72Å | Aromatic |
| C4 | C5 | sing | 1.48Å | 1.46Å | |
| C5 | C6 | sing | 1.41Å | 1.37Å | Aromatic |
| C6 | C7 | doub | 1.35Å | 1.36Å | Aromatic |
| C7 | N1 | sing | 1.35Å | 1.34Å | Aromatic |
| N1 | N2 | sing | 1.40Å | 1.36Å | Aromatic |
| C1 | C4 | doub | 1.35Å | 1.41Å | Aromatic |
| C5 | N2 | doub | 1.32Å | 1.35Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR1 | C1 | C2 | 125.5° | 122.7° |
| BR1 | C1 | C4 | 124.8° | 122.7° |
| C1 | C2 | C3 | 119.7° | 115.1° |
| C2 | C1 | C4 | 109.7° | 114.7° |
| C1 | C2 | H1 | 120.2° | 122.4° |
| C2 | C3 | S1 | 105.8° | 109.7° |
| C3 | C2 | H1 | 120.2° | 122.5° |
| C2 | C3 | H2 | 127.1° | 125.1° |
| C3 | S1 | C4 | 95.4° | 91.1° |
| S1 | C3 | H2 | 127.1° | 125.1° |
| S1 | C4 | C5 | 120.7° | 125.3° |
| S1 | C4 | C1 | 109.4° | 109.4° |
| C4 | C5 | C6 | 123.7° | 126.1° |
| C5 | C4 | C1 | 129.8° | 125.3° |
| C4 | C5 | N2 | 127.0° | 126.0° |
| C5 | C6 | C7 | 107.4° | 107.8° |
| C6 | C5 | N2 | 109.3° | 107.9° |
| C5 | C6 | H3 | 126.3° | 126.0° |
| C6 | C7 | N1 | 106.6° | 108.1° |
| C7 | C6 | H3 | 126.3° | 126.1° |
| C6 | C7 | H4 | 126.7° | 126.0° |
| C7 | N1 | N2 | 111.1° | 108.2° |
| N1 | C7 | H4 | 126.7° | 126.0° |
| C7 | N1 | H5 | 124.5° | 125.9° |
| N1 | N2 | C5 | 105.6° | 108.1° |
| N2 | N1 | H5 | 124.5° | 125.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR1 | C1 | C2 | C4 | 178.9° | 179.8° |
| BR1 | C1 | C2 | C3 | 179.7° | 179.7° |
| BR1 | C1 | C4 | S1 | 179.8° | 179.7° |
| BR1 | C1 | C4 | C5 | 1.8° | 0.3° |
| BR1 | C1 | C2 | H1 | 0.3° | 0.3° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | S1 | 0.1° | 0.0° |
| C2 | C1 | C4 | S1 | 1.3° | 0.0° |
| C2 | C1 | C4 | C5 | 177.1° | 180.0° |
| C1 | C2 | C3 | H2 | 179.9° | 180.0° |
| C2 | C3 | S1 | H2 | 180.0° | 179.9° |
| C2 | C3 | S1 | C4 | 0.8° | 0.0° |
| C3 | C2 | C1 | C4 | 0.8° | 0.0° |
| C3 | S1 | C4 | C5 | 177.3° | 180.0° |
| C3 | S1 | C4 | C1 | 1.2° | 0.0° |
| S1 | C3 | C2 | H1 | 179.9° | 180.0° |
| S1 | C4 | C5 | C1 | 178.2° | 180.0° |
| S1 | C4 | C5 | C6 | 5.3° | 0.0° |
| S1 | C4 | C5 | N2 | 173.7° | 179.7° |
| C4 | S1 | C3 | H2 | 179.2° | 179.9° |
| C4 | C5 | C6 | N2 | 179.1° | 179.8° |
| C4 | C5 | C6 | C7 | 178.8° | 180.0° |
| C4 | C5 | N2 | N1 | 179.9° | 179.8° |
| C4 | C5 | C6 | H3 | 1.2° | 0.1° |
| C5 | C6 | C7 | H3 | 180.0° | 179.9° |
| C5 | C6 | C7 | N1 | 1.3° | 0.0° |
| C6 | C5 | N2 | N1 | 0.8° | 0.4° |
| C6 | C5 | C4 | C1 | 172.9° | 180.0° |
| C5 | C6 | C7 | H4 | 178.8° | 180.0° |
| C6 | C7 | N1 | H4 | 180.0° | 180.0° |
| C6 | C7 | N1 | N2 | 1.8° | 0.3° |
| C7 | C6 | C5 | N2 | 0.3° | 0.2° |
| C6 | C7 | N1 | H5 | 178.2° | 180.0° |
| C7 | N1 | N2 | H5 | 180.0° | 179.7° |
| C7 | N1 | N2 | C5 | 1.6° | 0.4° |
| N1 | C7 | C6 | H3 | 178.7° | 179.9° |
| N2 | N1 | C7 | H4 | 178.2° | 179.8° |
| C1 | C4 | C5 | N2 | 8.1° | 0.3° |
| C4 | C1 | C2 | H1 | 179.2° | 180.0° |
| N2 | C5 | C6 | H3 | 179.7° | 179.8° |
| C5 | N2 | N1 | H5 | 178.4° | 179.9° |
| H1 | C2 | C3 | H2 | 0.1° | 0.0° |
| H3 | C6 | C7 | H4 | 1.3° | 0.1° |
| H4 | C7 | N1 | H5 | 1.8° | 0.0° |
