SMZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C8 | sing | 1.81Å | 1.84Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C8 | H8B | sing | 1.09Å | 1.10Å | |
| C7 | S1 | sing | 1.76Å | 1.76Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C2 | N2 | sing | 1.47Å | 1.47Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | O2 | sing | 1.34Å | 1.25Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | C3 | sing | 1.53Å | 1.54Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| N6 | C5 | sing | 1.47Å | 1.46Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| O1 | C1 | doub | 1.21Å | 1.26Å | |
| N2 | HN2 | sing | 1.01Å | 1.00Å | |
| N2 | HN2A | sing | 1.01Å | 1.00Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C7 | N6 | sing | 1.38Å | 1.32Å | |
| N6 | HN6 | sing | 0.97Å | 1.00Å | |
| N8 | C7 | doub | 1.30Å | 1.31Å | |
| N8 | HN8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S1 | C8 | H8 | 109.5° | 109.4° |
| S1 | C8 | H8A | 109.5° | 109.5° |
| S1 | C8 | H8B | 109.5° | 109.5° |
| C8 | S1 | C7 | 105.6° | 100.0° |
| H8 | C8 | H8A | 109.5° | 109.5° |
| H8 | C8 | H8B | 109.4° | 109.4° |
| H8A | C8 | H8B | 109.5° | 109.5° |
| S1 | C7 | N6 | 124.1° | 120.0° |
| S1 | C7 | N8 | 118.9° | 120.0° |
| C3 | C2 | C1 | 108.1° | 109.4° |
| C3 | C2 | N2 | 110.6° | 109.5° |
| C3 | C2 | H2 | 108.7° | 109.5° |
| C2 | C3 | C4 | 112.2° | 109.5° |
| C2 | C3 | H3 | 108.6° | 109.5° |
| C2 | C3 | H3A | 108.0° | 109.5° |
| C1 | C2 | N2 | 106.7° | 109.4° |
| C1 | C2 | H2 | 112.5° | 109.5° |
| C2 | C1 | O2 | 115.8° | 120.0° |
| C2 | C1 | O1 | 118.6° | 120.0° |
| N2 | C2 | H2 | 110.1° | 109.5° |
| C2 | N2 | HN2 | 109.5° | 111.0° |
| C2 | N2 | HN2A | 109.5° | 111.0° |
| C1 | O2 | HO2 | 109.5° | 117.0° |
| O2 | C1 | O1 | 125.6° | 119.9° |
| C5 | C4 | C3 | 112.2° | 109.5° |
| C5 | C4 | H4 | 108.6° | 109.5° |
| C5 | C4 | H4A | 107.9° | 109.5° |
| C4 | C5 | N6 | 107.9° | 109.4° |
| C4 | C5 | H5 | 110.0° | 109.4° |
| C4 | C5 | H5A | 110.4° | 109.4° |
| C3 | C4 | H4 | 108.6° | 109.5° |
| C3 | C4 | H4A | 108.0° | 109.4° |
| C4 | C3 | H3 | 108.6° | 109.4° |
| C4 | C3 | H3A | 107.9° | 109.5° |
| H4 | C4 | H4A | 111.6° | 109.4° |
| N6 | C5 | H5 | 110.0° | 109.5° |
| N6 | C5 | H5A | 110.4° | 109.5° |
| C5 | N6 | C7 | 123.7° | 120.0° |
| C5 | N6 | HN6 | 118.2° | 120.0° |
| H5 | C5 | H5A | 108.2° | 109.5° |
| HN2 | N2 | HN2A | 109.5° | 111.0° |
| H3 | C3 | H3A | 111.6° | 109.4° |
| C7 | N6 | HN6 | 118.2° | 120.0° |
| N6 | C7 | N8 | 117.0° | 120.0° |
| C7 | N8 | HN8 | 106.7° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C8 | H8 | H8A | 120.0° | 120.0° |
| S1 | C8 | H8 | H8B | 120.0° | 120.0° |
| S1 | C8 | H8A | H8B | 120.0° | 120.0° |
| C8 | S1 | C7 | N6 | 74.3° | 180.0° |
| C8 | S1 | C7 | N8 | 104.3° | 0.0° |
| H8 | C8 | H8A | H8B | 120.0° | 120.0° |
| H8 | C8 | S1 | C7 | 61.7° | 60.0° |
| H8A | C8 | S1 | C7 | 58.4° | 60.0° |
| H8B | C8 | S1 | C7 | 178.4° | 180.0° |
| S1 | C7 | N6 | C5 | 1.5° | 180.0° |
| S1 | C7 | N6 | N8 | 178.7° | 180.0° |
| S1 | C7 | N6 | HN6 | 178.5° | 0.0° |
| S1 | C7 | N8 | HN8 | 0.6° | 0.0° |
| C3 | C2 | C1 | N2 | 119.0° | 120.0° |
| C3 | C2 | C1 | H2 | 120.1° | 120.0° |
| C3 | C2 | N2 | H2 | 120.2° | 120.0° |
| C3 | C2 | C1 | O2 | 95.4° | 80.0° |
| C2 | C3 | C4 | C5 | 82.8° | 180.0° |
| C2 | C3 | C4 | H3 | 120.0° | 120.0° |
| C2 | C3 | C4 | H3A | 118.8° | 120.0° |
| C2 | C3 | C4 | H4 | 37.2° | 60.0° |
| C2 | C3 | C4 | H4A | 158.4° | 60.0° |
| C3 | C2 | C1 | O1 | 85.1° | 100.0° |
| C3 | C2 | N2 | HN2 | 124.7° | 176.0° |
| C3 | C2 | N2 | HN2A | 115.3° | 60.0° |
| C2 | C3 | H3 | H3A | 118.9° | 120.1° |
| C1 | C2 | N2 | H2 | 122.4° | 120.0° |
| C2 | C1 | O2 | O1 | 179.4° | 180.0° |
| C2 | C1 | O2 | HO2 | 179.4° | 180.0° |
| C1 | C2 | C3 | C4 | 68.4° | 175.0° |
| C1 | C2 | N2 | HN2 | 118.0° | 64.0° |
| C1 | C2 | N2 | HN2A | 2.0° | 60.0° |
| C1 | C2 | C3 | H3 | 171.6° | 65.0° |
| C1 | C2 | C3 | H3A | 50.4° | 55.0° |
| N2 | C2 | C1 | O2 | 23.6° | 160.0° |
| N2 | C2 | C3 | C4 | 175.1° | 65.0° |
| N2 | C2 | C1 | O1 | 155.9° | 20.0° |
| C2 | N2 | HN2 | HN2A | 120.0° | 123.9° |
| N2 | C2 | C3 | H3 | 55.1° | 55.0° |
| N2 | C2 | C3 | H3A | 66.1° | 175.0° |
| H2 | C2 | C1 | O2 | 144.5° | 40.0° |
| H2 | C2 | C3 | C4 | 54.1° | 55.0° |
| H2 | C2 | C1 | O1 | 35.0° | 140.0° |
| H2 | C2 | N2 | HN2 | 4.5° | 56.0° |
| H2 | C2 | N2 | HN2A | 124.4° | 180.0° |
| H2 | C2 | C3 | H3 | 65.9° | 175.0° |
| H2 | C2 | C3 | H3A | 172.9° | 65.0° |
| HO2 | O2 | C1 | O1 | 0.0° | 0.0° |
| C5 | C4 | C3 | H4 | 120.0° | 120.0° |
| C5 | C4 | C3 | H4A | 118.8° | 120.0° |
| C5 | C4 | H4 | H4A | 118.9° | 120.0° |
| C4 | C5 | N6 | H5 | 120.0° | 119.9° |
| C4 | C5 | N6 | H5A | 120.6° | 119.9° |
| C4 | C5 | H5 | H5A | 120.7° | 120.0° |
| C5 | C4 | C3 | H3 | 37.2° | 60.0° |
| C5 | C4 | C3 | H3A | 158.3° | 60.0° |
| C4 | C5 | N6 | C7 | 120.6° | 180.0° |
| C4 | C5 | N6 | HN6 | 59.4° | 0.0° |
| C3 | C4 | H4 | H4A | 118.9° | 119.9° |
| C3 | C4 | C5 | N6 | 169.5° | 180.0° |
| C3 | C4 | C5 | H5 | 70.5° | 60.0° |
| C3 | C4 | C5 | H5A | 48.9° | 60.0° |
| C4 | C3 | H3 | H3A | 118.9° | 119.9° |
| H4 | C4 | C5 | N6 | 70.5° | 60.0° |
| H4 | C4 | C5 | H5 | 49.5° | 60.0° |
| H4 | C4 | C5 | H5A | 168.9° | 180.0° |
| H4 | C4 | C3 | H3 | 157.2° | 60.1° |
| H4 | C4 | C3 | H3A | 81.7° | 180.0° |
| H4A | C4 | C5 | N6 | 50.7° | 60.0° |
| H4A | C4 | C5 | H5 | 170.7° | 180.0° |
| H4A | C4 | C5 | H5A | 69.9° | 60.0° |
| H4A | C4 | C3 | H3 | 81.6° | 180.0° |
| H4A | C4 | C3 | H3A | 39.5° | 60.1° |
| N6 | C5 | H5 | H5A | 120.6° | 120.1° |
| C5 | N6 | C7 | HN6 | 180.0° | 180.0° |
| C5 | N6 | C7 | N8 | 179.8° | 0.0° |
| H5 | C5 | N6 | C7 | 119.4° | 60.1° |
| H5 | C5 | N6 | HN6 | 60.6° | 119.9° |
| H5A | C5 | N6 | C7 | 0.0° | 60.0° |
| H5A | C5 | N6 | HN6 | 180.0° | 120.0° |
| N6 | C7 | N8 | HN8 | 179.4° | 180.0° |
| HN6 | N6 | C7 | N8 | 0.2° | 180.0° |
