A1CDY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S8 | C3 | sing | 1.77Å | 1.72Å | Aromatic |
| S8 | C6 | sing | 1.76Å | 1.73Å | Aromatic |
| N2 | C3 | sing | 1.39Å | 1.32Å | |
| N2 | C1 | sing | 1.46Å | 1.45Å | |
| C3 | N4 | doub | 1.30Å | 1.30Å | Aromatic |
| C7 | C6 | sing | 1.51Å | 1.49Å | |
| C6 | N5 | doub | 1.29Å | 1.30Å | Aromatic |
| N4 | N5 | sing | 1.26Å | 1.40Å | Aromatic |
| C7 | H7B | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C7 | H7C | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C1 | H1C | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | S8 | C6 | 87.4° | 88.9° |
| S8 | C3 | N2 | 121.1° | 126.2° |
| S8 | C3 | N4 | 114.4° | 107.7° |
| S8 | C6 | C7 | 122.4° | 126.0° |
| S8 | C6 | N5 | 113.6° | 107.9° |
| C3 | N2 | C1 | 123.3° | 120.0° |
| N2 | C3 | N4 | 124.5° | 126.2° |
| C3 | N2 | H2 | 105.9° | 120.0° |
| N2 | C1 | H1B | 109.5° | 109.5° |
| N2 | C1 | H1C | 109.5° | 109.5° |
| N2 | C1 | H1A | 109.5° | 109.5° |
| C1 | N2 | H2 | 105.9° | 120.0° |
| C3 | N4 | N5 | 111.6° | 117.6° |
| C7 | C6 | N5 | 124.0° | 126.0° |
| C6 | C7 | H7B | 109.5° | 109.5° |
| C6 | C7 | H7A | 109.5° | 109.5° |
| C6 | C7 | H7C | 109.5° | 109.5° |
| C6 | N5 | N4 | 112.9° | 118.0° |
| H7B | C7 | H7A | 109.5° | 109.5° |
| H7B | C7 | H7C | 109.5° | 109.5° |
| H7A | C7 | H7C | 109.5° | 109.4° |
| H1B | C1 | H1C | 109.5° | 109.4° |
| H1B | C1 | H1A | 109.5° | 109.4° |
| H1C | C1 | H1A | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S8 | C3 | N2 | N4 | 179.2° | 179.5° |
| S8 | C3 | N2 | C1 | 174.4° | 179.5° |
| C3 | S8 | C6 | C7 | 180.0° | 179.7° |
| C3 | S8 | C6 | N5 | 0.0° | 0.0° |
| S8 | C3 | N4 | N5 | 0.0° | 0.4° |
| S8 | C3 | N2 | H2 | 52.5° | 0.4° |
| C6 | S8 | C3 | N2 | 179.3° | 179.8° |
| C6 | S8 | C3 | N4 | 0.0° | 0.2° |
| S8 | C6 | C7 | N5 | 180.0° | 179.7° |
| S8 | C6 | N5 | N4 | 0.0° | 0.2° |
| S8 | C6 | C7 | H7B | 0.0° | 90.3° |
| S8 | C6 | C7 | H7A | 120.0° | 29.7° |
| S8 | C6 | C7 | H7C | 120.0° | 149.7° |
| C3 | N2 | C1 | H2 | 121.9° | 179.9° |
| N2 | C3 | N4 | N5 | 179.3° | 180.0° |
| C3 | N2 | C1 | H1B | 180.0° | 180.0° |
| C3 | N2 | C1 | H1C | 60.0° | 60.0° |
| C3 | N2 | C1 | H1A | 60.0° | 60.0° |
| C1 | N2 | C3 | N4 | 4.8° | 0.0° |
| N2 | C1 | H1B | H1C | 120.0° | 120.1° |
| N2 | C1 | H1B | H1A | 120.0° | 120.0° |
| N2 | C1 | H1C | H1A | 120.0° | 120.0° |
| C3 | N4 | N5 | C6 | 0.0° | 0.4° |
| N4 | C3 | N2 | H2 | 126.7° | 179.9° |
| C7 | C6 | N5 | N4 | 180.0° | 179.9° |
| C6 | C7 | H7B | H7A | 120.0° | 120.0° |
| C6 | C7 | H7B | H7C | 120.0° | 120.0° |
| C6 | C7 | H7A | H7C | 120.0° | 119.9° |
| N5 | C6 | C7 | H7B | 180.0° | 90.0° |
| N5 | C6 | C7 | H7A | 60.0° | 150.0° |
| N5 | C6 | C7 | H7C | 60.0° | 30.0° |
| H7B | C7 | H7A | H7C | 120.0° | 120.0° |
| H1B | C1 | H1C | H1A | 120.0° | 119.9° |
| H1B | C1 | N2 | H2 | 58.1° | 0.1° |
| H1C | C1 | N2 | H2 | 178.1° | 119.9° |
| H1A | C1 | N2 | H2 | 61.9° | 120.1° |
