MZW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | sing | 1.53Å | 1.51Å | |
| C3 | C2 | sing | 1.51Å | 1.48Å | |
| C2 | S1 | sing | 1.77Å | 1.73Å | Aromatic |
| C2 | N2 | doub | 1.29Å | 1.31Å | Aromatic |
| S1 | C1 | sing | 1.77Å | 1.73Å | Aromatic |
| N2 | N1 | sing | 1.26Å | 1.40Å | Aromatic |
| C1 | N1 | doub | 1.30Å | 1.31Å | Aromatic |
| C1 | N3 | sing | 1.39Å | 1.34Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C3 | C2 | 110.2° | 109.5° |
| C3 | C4 | H3 | 109.5° | 109.5° |
| C3 | C4 | H4 | 109.5° | 109.4° |
| C3 | C4 | H5 | 109.5° | 109.5° |
| C4 | C3 | H6 | 109.3° | 109.4° |
| C4 | C3 | H7 | 109.3° | 109.4° |
| C3 | C2 | S1 | 119.7° | 126.1° |
| C3 | C2 | N2 | 127.2° | 126.0° |
| C2 | C3 | H6 | 109.3° | 109.5° |
| C2 | C3 | H7 | 109.3° | 109.5° |
| S1 | C2 | N2 | 113.1° | 107.9° |
| C2 | S1 | C1 | 88.1° | 88.9° |
| C2 | N2 | N1 | 113.0° | 118.0° |
| S1 | C1 | N1 | 113.7° | 107.7° |
| S1 | C1 | N3 | 119.9° | 126.2° |
| N2 | N1 | C1 | 112.1° | 117.6° |
| N1 | C1 | N3 | 126.2° | 126.2° |
| C1 | N3 | H1 | 109.5° | 120.0° |
| C1 | N3 | H2 | 109.5° | 119.9° |
| H1 | N3 | H2 | 109.5° | 120.0° |
| H3 | C4 | H4 | 109.5° | 109.5° |
| H3 | C4 | H5 | 109.5° | 109.5° |
| H4 | C4 | H5 | 109.5° | 109.4° |
| H6 | C3 | H7 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C3 | C2 | H6 | 120.1° | 120.0° |
| C4 | C3 | C2 | H7 | 120.1° | 120.0° |
| C4 | C3 | C2 | S1 | 64.9° | 90.0° |
| C4 | C3 | C2 | N2 | 115.4° | 90.0° |
| C3 | C4 | H3 | H4 | 120.0° | 120.0° |
| C3 | C4 | H3 | H5 | 120.0° | 120.1° |
| C3 | C4 | H4 | H5 | 120.0° | 120.0° |
| C4 | C3 | H6 | H7 | 119.6° | 119.9° |
| C3 | C2 | S1 | N2 | 179.8° | 180.0° |
| C3 | C2 | S1 | C1 | 180.0° | 179.9° |
| C3 | C2 | N2 | N1 | 179.5° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | H4 | 60.0° | 60.0° |
| C2 | C3 | C4 | H5 | 60.0° | 59.9° |
| C2 | C3 | H6 | H7 | 119.7° | 120.0° |
| S1 | C2 | N2 | N1 | 0.2° | 0.0° |
| C2 | S1 | C1 | N1 | 0.6° | 0.0° |
| C2 | S1 | C1 | N3 | 175.4° | 180.0° |
| S1 | C2 | C3 | H6 | 175.0° | 150.0° |
| S1 | C2 | C3 | H7 | 55.2° | 30.0° |
| N2 | C2 | S1 | C1 | 0.2° | 0.0° |
| C2 | N2 | N1 | C1 | 0.6° | 0.0° |
| N2 | C2 | C3 | H6 | 4.7° | 30.0° |
| N2 | C2 | C3 | H7 | 124.5° | 150.0° |
| S1 | C1 | N1 | N2 | 0.8° | 0.0° |
| S1 | C1 | N1 | N3 | 175.7° | 180.0° |
| S1 | C1 | N3 | H1 | 0.0° | 0.0° |
| S1 | C1 | N3 | H2 | 120.0° | 180.0° |
| N2 | N1 | C1 | N3 | 174.9° | 180.0° |
| N1 | C1 | N3 | H1 | 175.5° | 180.0° |
| N1 | C1 | N3 | H2 | 55.4° | 0.0° |
| C1 | N3 | H1 | H2 | 120.0° | 179.9° |
| H3 | C4 | H4 | H5 | 120.0° | 120.0° |
| H3 | C4 | C3 | H6 | 59.9° | 59.9° |
| H3 | C4 | C3 | H7 | 59.9° | 60.0° |
| H4 | C4 | C3 | H6 | 60.1° | 60.1° |
| H4 | C4 | C3 | H7 | 179.9° | 180.0° |
| H5 | C4 | C3 | H6 | 179.9° | 180.0° |
| H5 | C4 | C3 | H7 | 60.1° | 60.1° |
