MZY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S2 | C2 | doub | 1.71Å | 1.78Å | |
| C2 | N3 | sing | 1.35Å | 1.34Å | |
| C2 | N1 | sing | 1.35Å | 1.33Å | |
| N3 | C3A | sing | 1.39Å | 1.39Å | |
| N1 | C1A | sing | 1.39Å | 1.37Å | |
| C3A | C1A | doub | 1.33Å | 1.38Å | |
| C3A | H1 | sing | 1.08Å | 1.08Å | |
| C1A | H2 | sing | 1.08Å | 1.08Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S2 | C2 | N3 | 125.6° | 125.9° |
| S2 | C2 | N1 | 120.5° | 125.9° |
| N3 | C2 | N1 | 113.9° | 108.1° |
| C2 | N3 | C3A | 103.4° | 108.0° |
| C2 | N3 | H3 | 128.3° | 126.0° |
| C2 | N1 | C1A | 106.3° | 108.0° |
| C2 | N1 | H4 | 126.9° | 126.0° |
| N3 | C3A | C1A | 109.4° | 107.9° |
| N3 | C3A | H1 | 125.3° | 126.0° |
| C3A | N3 | H3 | 128.4° | 126.0° |
| N1 | C1A | C3A | 107.1° | 107.9° |
| N1 | C1A | H2 | 126.5° | 126.0° |
| C1A | N1 | H4 | 126.8° | 126.0° |
| C1A | C3A | H1 | 125.3° | 126.1° |
| C3A | C1A | H2 | 126.5° | 126.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S2 | C2 | N3 | N1 | 179.0° | 179.7° |
| S2 | C2 | N3 | C3A | 178.5° | 180.0° |
| S2 | C2 | N1 | C1A | 177.8° | 179.8° |
| S2 | C2 | N3 | H3 | 1.6° | 0.0° |
| S2 | C2 | N1 | H4 | 2.1° | 0.0° |
| C2 | N3 | C3A | H3 | 180.0° | 180.0° |
| N3 | C2 | N1 | C1A | 1.2° | 0.5° |
| C2 | N3 | C3A | C1A | 0.4° | 0.0° |
| C2 | N3 | C3A | H1 | 179.6° | 180.0° |
| N3 | C2 | N1 | H4 | 178.8° | 179.8° |
| N1 | C2 | N3 | C3A | 0.5° | 0.3° |
| C2 | N1 | C1A | H4 | 180.0° | 179.8° |
| C2 | N1 | C1A | C3A | 1.3° | 0.5° |
| C2 | N1 | C1A | H2 | 178.7° | 179.9° |
| N1 | C2 | N3 | H3 | 179.5° | 179.7° |
| N3 | C3A | C1A | N1 | 1.1° | 0.3° |
| N3 | C3A | C1A | H1 | 180.0° | 180.0° |
| N3 | C3A | C1A | H2 | 178.9° | 180.0° |
| N1 | C1A | C3A | H2 | 180.0° | 179.7° |
| N1 | C1A | C3A | H1 | 178.9° | 179.7° |
| C1A | C3A | N3 | H3 | 179.6° | 180.0° |
| C3A | C1A | N1 | H4 | 178.7° | 179.7° |
| H1 | C3A | C1A | H2 | 1.1° | 0.1° |
| H1 | C3A | N3 | H3 | 0.4° | 0.0° |
| H2 | C1A | N1 | H4 | 1.3° | 0.1° |






