MZM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | N2 | sing | 1.47Å | 1.41Å | |
| N2 | C2 | sing | 1.35Å | 1.41Å | |
| N2 | N3 | sing | 1.38Å | 1.56Å | |
| C4 | C3 | sing | 1.51Å | 1.51Å | |
| N4 | C2 | doub | 1.33Å | 1.43Å | |
| N4 | C3 | sing | 1.33Å | 1.43Å | |
| C2 | S2 | sing | 1.72Å | 1.53Å | |
| C3 | O3 | doub | 1.22Å | 1.21Å | |
| N3 | C1 | doub | 1.29Å | 1.40Å | |
| S2 | C1 | sing | 1.77Å | 1.52Å | |
| C1 | S1 | sing | 1.76Å | 1.75Å | |
| S1 | O2 | doub | 1.42Å | 1.42Å | |
| S1 | N1 | sing | 1.66Å | 1.64Å | |
| S1 | O1 | doub | 1.42Å | 1.43Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | N2 | C2 | 125.4° | 121.7° |
| C5 | N2 | N3 | 124.6° | 121.7° |
| N2 | C5 | H3 | 109.5° | 109.5° |
| N2 | C5 | H4 | 109.4° | 109.4° |
| N2 | C5 | H5 | 109.5° | 109.5° |
| C2 | N2 | N3 | 110.0° | 116.6° |
| N2 | C2 | N4 | 124.6° | 127.3° |
| N2 | C2 | S2 | 106.6° | 105.5° |
| N2 | N3 | C1 | 106.9° | 117.3° |
| C4 | C3 | N4 | 120.0° | 120.0° |
| C4 | C3 | O3 | 117.7° | 120.0° |
| C3 | C4 | H7 | 109.5° | 109.5° |
| C3 | C4 | H8 | 109.5° | 109.5° |
| C3 | C4 | H9 | 109.5° | 109.5° |
| C2 | N4 | C3 | 126.4° | 120.0° |
| N4 | C2 | S2 | 128.7° | 127.2° |
| N4 | C3 | O3 | 122.3° | 120.0° |
| C2 | S2 | C1 | 107.0° | 94.8° |
| N3 | C1 | S2 | 109.4° | 105.7° |
| N3 | C1 | S1 | 125.2° | 127.2° |
| S2 | C1 | S1 | 125.4° | 127.1° |
| C1 | S1 | O2 | 111.8° | 106.4° |
| C1 | S1 | N1 | 109.6° | 107.2° |
| C1 | S1 | O1 | 108.2° | 106.4° |
| O2 | S1 | N1 | 111.4° | 106.4° |
| O2 | S1 | O1 | 104.8° | 123.2° |
| N1 | S1 | O1 | 111.0° | 106.4° |
| S1 | N1 | H1 | 109.5° | 120.0° |
| S1 | N1 | H2 | 109.5° | 120.0° |
| H1 | N1 | H2 | 109.5° | 120.0° |
| H3 | C5 | H4 | 109.5° | 109.4° |
| H3 | C5 | H5 | 109.4° | 109.5° |
| H4 | C5 | H5 | 109.5° | 109.5° |
| H7 | C4 | H8 | 109.5° | 109.4° |
| H7 | C4 | H9 | 109.5° | 109.5° |
| H8 | C4 | H9 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | N2 | C2 | N3 | 179.9° | 179.7° |
| C5 | N2 | C2 | N4 | 0.4° | 0.1° |
| C5 | N2 | C2 | S2 | 179.5° | 180.0° |
| C5 | N2 | N3 | C1 | 179.9° | 179.8° |
| N2 | C5 | H3 | H4 | 120.0° | 120.0° |
| N2 | C5 | H3 | H5 | 120.0° | 120.0° |
| N2 | C5 | H4 | H5 | 120.0° | 120.0° |
| N2 | C2 | N4 | S2 | 178.9° | 180.0° |
| N2 | C2 | N4 | C3 | 179.8° | 180.0° |
| C2 | N2 | N3 | C1 | 0.1° | 0.5° |
| N2 | C2 | S2 | C1 | 0.8° | 0.0° |
| C2 | N2 | C5 | H3 | 179.9° | 90.0° |
| C2 | N2 | C5 | H4 | 59.9° | 150.0° |
| C2 | N2 | C5 | H5 | 60.1° | 30.0° |
| N3 | N2 | C2 | N4 | 179.7° | 179.8° |
| N3 | N2 | C2 | S2 | 0.5° | 0.2° |
| N2 | N3 | C1 | S2 | 0.4° | 0.4° |
| N2 | N3 | C1 | S1 | 179.0° | 179.9° |
| N3 | N2 | C5 | H3 | 0.0° | 89.7° |
| N3 | N2 | C5 | H4 | 120.0° | 30.2° |
| N3 | N2 | C5 | H5 | 120.0° | 150.3° |
| C4 | C3 | N4 | C2 | 179.7° | 180.0° |
| C4 | C3 | N4 | O3 | 179.3° | 180.0° |
| C3 | C4 | H7 | H8 | 120.0° | 120.0° |
| C3 | C4 | H7 | H9 | 120.0° | 120.0° |
| C3 | C4 | H8 | H9 | 120.0° | 120.0° |
| C2 | N4 | C3 | O3 | 0.4° | 0.0° |
| N4 | C2 | S2 | C1 | 179.8° | 180.0° |
| C3 | N4 | C2 | S2 | 1.3° | 0.0° |
| N4 | C3 | C4 | H7 | 179.4° | 60.0° |
| N4 | C3 | C4 | H8 | 60.6° | 180.0° |
| N4 | C3 | C4 | H9 | 59.3° | 60.0° |
| C2 | S2 | C1 | N3 | 0.7° | 0.3° |
| C2 | S2 | C1 | S1 | 178.7° | 179.9° |
| O3 | C3 | C4 | H7 | 0.0° | 120.0° |
| O3 | C3 | C4 | H8 | 120.0° | 0.0° |
| O3 | C3 | C4 | H9 | 120.0° | 120.0° |
| N3 | C1 | S2 | S1 | 179.4° | 179.7° |
| N3 | C1 | S1 | O2 | 57.6° | 136.8° |
| N3 | C1 | S1 | N1 | 66.4° | 109.7° |
| N3 | C1 | S1 | O1 | 172.5° | 3.9° |
| S2 | C1 | S1 | O2 | 123.1° | 43.6° |
| S2 | C1 | S1 | N1 | 112.9° | 69.9° |
| S2 | C1 | S1 | O1 | 8.2° | 176.5° |
| C1 | S1 | O2 | N1 | 123.0° | 114.1° |
| C1 | S1 | O2 | O1 | 116.9° | 122.9° |
| C1 | S1 | N1 | O1 | 119.4° | 113.5° |
| C1 | S1 | N1 | H1 | 180.0° | 90.0° |
| C1 | S1 | N1 | H2 | 60.0° | 89.8° |
| O2 | S1 | N1 | O1 | 116.4° | 132.9° |
| O2 | S1 | N1 | H1 | 55.7° | 156.5° |
| O2 | S1 | N1 | H2 | 175.8° | 23.8° |
| S1 | N1 | H1 | H2 | 120.0° | 179.8° |
| O1 | S1 | N1 | H1 | 60.7° | 23.5° |
| O1 | S1 | N1 | H2 | 59.4° | 156.7° |
| H3 | C5 | H4 | H5 | 120.0° | 120.0° |
| H7 | C4 | H8 | H9 | 120.0° | 119.9° |
