ATQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.30Å | 1.35Å | |
| N1 | C5 | sing | 1.44Å | 1.47Å | |
| C2 | S3 | sing | 1.78Å | 1.75Å | |
| C2 | N2 | sing | 1.38Å | 1.43Å | |
| S3 | C4 | sing | 1.83Å | 1.80Å | |
| C4 | C5 | sing | 1.54Å | 1.53Å | |
| C4 | H41 | sing | 1.09Å | 1.11Å | |
| C4 | H42 | sing | 1.09Å | 1.11Å | |
| C5 | H51 | sing | 1.09Å | 1.12Å | |
| C5 | H52 | sing | 1.09Å | 1.12Å | |
| N2 | HN21 | sing | 0.97Å | 1.02Å | |
| N2 | HN22 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C5 | 115.5° | 122.0° |
| N1 | C2 | S3 | 112.6° | 106.0° |
| N1 | C2 | N2 | 122.3° | 127.0° |
| N1 | C5 | C4 | 108.8° | 112.8° |
| N1 | C5 | H51 | 112.4° | 108.8° |
| N1 | C5 | H52 | 112.5° | 108.8° |
| S3 | C2 | N2 | 125.1° | 127.0° |
| C2 | S3 | C4 | 92.9° | 99.0° |
| C2 | N2 | HN21 | 122.3° | 120.0° |
| C2 | N2 | HN22 | 107.6° | 120.0° |
| S3 | C4 | C5 | 106.3° | 100.2° |
| S3 | C4 | H41 | 113.4° | 111.5° |
| S3 | C4 | H42 | 113.4° | 111.1° |
| C5 | C4 | H41 | 113.4° | 111.3° |
| C5 | C4 | H42 | 113.4° | 111.3° |
| C4 | C5 | H51 | 112.5° | 108.8° |
| C4 | C5 | H52 | 112.5° | 108.8° |
| H41 | C4 | H42 | 97.1° | 111.1° |
| H51 | C5 | H52 | 98.0° | 108.6° |
| HN21 | N2 | HN22 | 107.7° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | S3 | N2 | 179.8° | 179.8° |
| N1 | C2 | S3 | C4 | 7.0° | 0.2° |
| C2 | N1 | C5 | C4 | 16.9° | 0.1° |
| C2 | N1 | C5 | H51 | 142.1° | 121.0° |
| C2 | N1 | C5 | H52 | 108.4° | 120.8° |
| N1 | C2 | N2 | HN21 | 180.0° | 180.0° |
| N1 | C2 | N2 | HN22 | 54.7° | 0.3° |
| C5 | N1 | C2 | S3 | 4.9° | 0.1° |
| C5 | N1 | C2 | N2 | 174.9° | 180.0° |
| N1 | C5 | C4 | S3 | 20.3° | 0.2° |
| N1 | C5 | C4 | H51 | 125.2° | 120.9° |
| N1 | C5 | C4 | H52 | 125.3° | 120.9° |
| N1 | C5 | C4 | H41 | 145.6° | 117.7° |
| N1 | C5 | C4 | H42 | 105.0° | 117.7° |
| N1 | C5 | H51 | H52 | 118.4° | 118.3° |
| C2 | S3 | C4 | C5 | 15.6° | 0.3° |
| C2 | S3 | C4 | H41 | 140.9° | 117.6° |
| C2 | S3 | C4 | H42 | 109.6° | 117.9° |
| S3 | C2 | N2 | HN21 | 0.2° | 0.2° |
| S3 | C2 | N2 | HN22 | 125.5° | 179.5° |
| N2 | C2 | S3 | C4 | 173.2° | 179.9° |
| C2 | N2 | HN21 | HN22 | 125.3° | 179.7° |
| S3 | C4 | C5 | H41 | 125.3° | 117.9° |
| S3 | C4 | C5 | H42 | 125.3° | 117.5° |
| S3 | C4 | H41 | H42 | 119.4° | 124.5° |
| S3 | C4 | C5 | H51 | 145.5° | 121.1° |
| S3 | C4 | C5 | H52 | 105.0° | 120.7° |
| C5 | C4 | H41 | H42 | 119.3° | 124.6° |
| C4 | C5 | H51 | H52 | 118.4° | 118.3° |
| H41 | C4 | C5 | H51 | 89.2° | 3.2° |
| H41 | C4 | C5 | H52 | 20.3° | 121.4° |
| H42 | C4 | C5 | H51 | 20.3° | 121.4° |
| H42 | C4 | C5 | H52 | 129.7° | 3.2° |
