MMZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1A | sing | 1.39Å | 1.41Å | Aromatic |
| N1 | C2 | sing | 1.35Å | 1.36Å | Aromatic |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C1A | C3A | doub | 1.33Å | 1.41Å | Aromatic |
| C1A | H1A | sing | 1.08Å | 1.08Å | |
| C2 | S2 | doub | 1.71Å | 1.71Å | |
| C2 | N3 | sing | 1.35Å | 1.35Å | Aromatic |
| N3 | C3A | sing | 1.39Å | 1.44Å | Aromatic |
| N3 | C4 | sing | 1.47Å | 1.46Å | |
| C3A | H3A | sing | 1.08Å | 1.08Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| C4 | H43 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1A | N1 | C2 | 108.3° | 108.1° |
| C1A | N1 | HN1 | 125.9° | 126.0° |
| N1 | C1A | C3A | 108.0° | 107.9° |
| N1 | C1A | H1A | 126.0° | 126.0° |
| C2 | N1 | HN1 | 125.8° | 126.0° |
| N1 | C2 | S2 | 123.9° | 126.0° |
| N1 | C2 | N3 | 109.8° | 108.1° |
| C3A | C1A | H1A | 126.0° | 126.1° |
| C1A | C3A | N3 | 105.0° | 107.9° |
| C1A | C3A | H3A | 127.5° | 126.0° |
| S2 | C2 | N3 | 126.3° | 125.9° |
| C2 | N3 | C3A | 108.7° | 108.0° |
| C2 | N3 | C4 | 131.3° | 126.0° |
| C3A | N3 | C4 | 120.0° | 126.0° |
| N3 | C3A | H3A | 127.5° | 126.1° |
| N3 | C4 | H41 | 109.5° | 109.4° |
| N3 | C4 | H42 | 109.5° | 109.5° |
| N3 | C4 | H43 | 109.5° | 109.5° |
| H41 | C4 | H42 | 109.5° | 109.5° |
| H41 | C4 | H43 | 109.4° | 109.5° |
| H42 | C4 | H43 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1A | N1 | C2 | HN1 | 180.0° | 179.7° |
| N1 | C1A | C3A | H1A | 180.0° | 179.9° |
| C1A | N1 | C2 | S2 | 174.3° | 180.0° |
| C1A | N1 | C2 | N3 | 4.1° | 0.4° |
| N1 | C1A | C3A | N3 | 2.2° | 0.0° |
| N1 | C1A | C3A | H3A | 177.8° | 179.9° |
| C2 | N1 | C1A | C3A | 1.0° | 0.3° |
| C2 | N1 | C1A | H1A | 179.0° | 179.8° |
| N1 | C2 | S2 | N3 | 178.1° | 179.5° |
| N1 | C2 | N3 | C3A | 5.5° | 0.4° |
| N1 | C2 | N3 | C4 | 173.1° | 179.8° |
| HN1 | N1 | C1A | C3A | 179.0° | 180.0° |
| HN1 | N1 | C1A | H1A | 1.0° | 0.0° |
| HN1 | N1 | C2 | S2 | 5.7° | 0.2° |
| HN1 | N1 | C2 | N3 | 175.9° | 179.8° |
| C1A | C3A | N3 | C2 | 4.7° | 0.3° |
| C1A | C3A | N3 | H3A | 180.0° | 180.0° |
| C1A | C3A | N3 | C4 | 174.1° | 180.0° |
| H1A | C1A | C3A | N3 | 177.8° | 180.0° |
| H1A | C1A | C3A | H3A | 2.1° | 0.0° |
| S2 | C2 | N3 | C3A | 172.9° | 180.0° |
| S2 | C2 | N3 | C4 | 8.5° | 0.3° |
| C2 | N3 | C3A | C4 | 178.8° | 179.7° |
| C2 | N3 | C3A | H3A | 175.4° | 179.8° |
| C2 | N3 | C4 | H41 | 91.4° | 90.3° |
| C2 | N3 | C4 | H42 | 148.6° | 29.7° |
| C2 | N3 | C4 | H43 | 28.6° | 149.7° |
| C3A | N3 | C4 | H41 | 87.1° | 90.0° |
| C3A | N3 | C4 | H42 | 32.9° | 150.0° |
| C3A | N3 | C4 | H43 | 152.9° | 30.0° |
| C4 | N3 | C3A | H3A | 5.9° | 0.0° |
| N3 | C4 | H41 | H42 | 120.0° | 120.0° |
| N3 | C4 | H41 | H43 | 120.0° | 120.0° |
| N3 | C4 | H42 | H43 | 120.0° | 120.0° |
| H41 | C4 | H42 | H43 | 119.9° | 120.0° |
