Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.48Å | |
| C1 | H11 | sing | 1.09Å | 1.12Å | |
| C1 | H12 | sing | 1.09Å | 1.12Å | |
| C1 | H13 | sing | 1.09Å | 1.11Å | |
| C2 | S3 | sing | 1.81Å | 1.75Å | |
| C2 | H21 | sing | 1.09Å | 1.12Å | |
| C2 | H22 | sing | 1.09Å | 1.11Å | |
| S3 | C4 | sing | 1.76Å | 1.83Å | |
| C4 | N5 | doub | 1.30Å | 1.33Å | |
| C4 | N6 | sing | 1.37Å | 1.32Å | |
| N5 | HN5 | sing | 0.97Å | 1.02Å | |
| N6 | HN61 | sing | 0.97Å | 1.02Å | |
| N6 | HN62 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H11 | 106.3° | 109.5° |
| C2 | C1 | H12 | 113.4° | 109.5° |
| C2 | C1 | H13 | 113.4° | 109.5° |
| C1 | C2 | S3 | 106.3° | 109.5° |
| C1 | C2 | H21 | 113.4° | 109.5° |
| C1 | C2 | H22 | 113.4° | 109.5° |
| H11 | C1 | H12 | 113.3° | 109.4° |
| H11 | C1 | H13 | 113.4° | 109.5° |
| H12 | C1 | H13 | 97.1° | 109.4° |
| S3 | C2 | H21 | 113.5° | 109.4° |
| S3 | C2 | H22 | 113.4° | 109.4° |
| C2 | S3 | C4 | 102.4° | 100.0° |
| H21 | C2 | H22 | 97.0° | 109.5° |
| S3 | C4 | N5 | 119.7° | 120.0° |
| S3 | C4 | N6 | 120.7° | 120.0° |
| N5 | C4 | N6 | 119.6° | 120.0° |
| C4 | N5 | HN5 | 107.1° | 120.0° |
| C4 | N6 | HN61 | 120.7° | 120.0° |
| C4 | N6 | HN62 | 108.2° | 120.0° |
| HN61 | N6 | HN62 | 108.2° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | H11 | H12 | 125.2° | 120.0° |
| C2 | C1 | H11 | H13 | 125.3° | 120.0° |
| C2 | C1 | H12 | H13 | 119.4° | 120.0° |
| C1 | C2 | S3 | H21 | 125.2° | 120.0° |
| C1 | C2 | S3 | H22 | 125.3° | 120.0° |
| C1 | C2 | H21 | H22 | 119.3° | 120.0° |
| C1 | C2 | S3 | C4 | 179.0° | 180.0° |
| H11 | C1 | H12 | H13 | 119.3° | 120.0° |
| H11 | C1 | C2 | S3 | 180.0° | 60.0° |
| H11 | C1 | C2 | H21 | 54.7° | 180.0° |
| H11 | C1 | C2 | H22 | 54.7° | 59.9° |
| H12 | C1 | C2 | S3 | 54.8° | 180.0° |
| H12 | C1 | C2 | H21 | 70.5° | 60.0° |
| H12 | C1 | C2 | H22 | 179.9° | 60.0° |
| H13 | C1 | C2 | S3 | 54.7° | 60.0° |
| H13 | C1 | C2 | H21 | 180.0° | 59.9° |
| H13 | C1 | C2 | H22 | 70.6° | 180.0° |
| S3 | C2 | H21 | H22 | 119.4° | 120.0° |
| C2 | S3 | C4 | N5 | 179.1° | 0.0° |
| C2 | S3 | C4 | N6 | 0.5° | 180.0° |
| H21 | C2 | S3 | C4 | 55.8° | 60.0° |
| H22 | C2 | S3 | C4 | 53.7° | 60.0° |
| S3 | C4 | N5 | N6 | 179.7° | 180.0° |
| S3 | C4 | N5 | HN5 | 19.2° | 180.0° |
| S3 | C4 | N6 | HN61 | 180.0° | 180.0° |
| S3 | C4 | N6 | HN62 | 54.7° | 0.0° |
| N5 | C4 | N6 | HN61 | 0.4° | 0.0° |
| N5 | C4 | N6 | HN62 | 125.0° | 180.0° |
| N6 | C4 | N5 | HN5 | 160.5° | 0.0° |
| C4 | N6 | HN61 | HN62 | 125.4° | 180.0° |
