MZB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S6 | O6 | doub | 1.42Å | 1.68Å | |
| S6 | C1 | sing | 1.81Å | 1.78Å | |
| C7 | S6 | sing | 1.81Å | 1.76Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C7 | H7B | sing | 1.09Å | 1.10Å | |
| C1 | C5 | sing | 1.54Å | 1.52Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | C4 | sing | 1.55Å | 1.55Å | |
| C5 | N5 | sing | 1.47Å | 1.47Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| N5 | HN5 | sing | 1.01Å | 1.00Å | |
| N5 | HN5A | sing | 1.01Å | 1.00Å | |
| C4 | O4 | sing | 1.43Å | 1.43Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C3 | C4 | sing | 1.55Å | 1.53Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O3 | C3 | sing | 1.43Å | 1.44Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C2 | C1 | sing | 1.54Å | 1.53Å | |
| C2 | C3 | sing | 1.54Å | 1.53Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O2 | C2 | sing | 1.43Å | 1.43Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O6 | S6 | C1 | 102.8° | 109.5° |
| O6 | S6 | C7 | 101.9° | 109.5° |
| C1 | S6 | C7 | 98.9° | 103.0° |
| S6 | C1 | C5 | 108.9° | 110.0° |
| S6 | C1 | H1 | 107.3° | 110.0° |
| S6 | C1 | C2 | 110.0° | 110.0° |
| S6 | C7 | H7 | 109.5° | 109.5° |
| S6 | C7 | H7A | 109.5° | 109.5° |
| S6 | C7 | H7B | 109.4° | 109.5° |
| H7 | C7 | H7A | 109.5° | 109.4° |
| H7 | C7 | H7B | 109.5° | 109.5° |
| H7A | C7 | H7B | 109.5° | 109.4° |
| C5 | C1 | H1 | 115.0° | 110.1° |
| C1 | C5 | C4 | 106.3° | 104.1° |
| C1 | C5 | N5 | 113.8° | 110.5° |
| C1 | C5 | H5 | 109.3° | 110.5° |
| C5 | C1 | C2 | 101.6° | 106.6° |
| H1 | C1 | C2 | 114.0° | 110.0° |
| C4 | C5 | N5 | 111.0° | 110.5° |
| C4 | C5 | H5 | 112.1° | 110.5° |
| C5 | C4 | O4 | 111.1° | 110.8° |
| C5 | C4 | H4 | 111.7° | 110.7° |
| C5 | C4 | C3 | 106.0° | 102.8° |
| N5 | C5 | H5 | 104.4° | 110.6° |
| C5 | N5 | HN5 | 109.5° | 111.0° |
| C5 | N5 | HN5A | 109.5° | 111.0° |
| HN5 | N5 | HN5A | 109.4° | 111.1° |
| O4 | C4 | H4 | 105.4° | 110.7° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| O4 | C4 | C3 | 112.2° | 110.8° |
| H4 | C4 | C3 | 110.6° | 110.9° |
| C4 | C3 | H3 | 113.0° | 110.5° |
| C4 | C3 | O3 | 110.7° | 110.5° |
| C4 | C3 | C2 | 103.5° | 104.2° |
| H3 | C3 | O3 | 106.2° | 110.4° |
| H3 | C3 | C2 | 113.0° | 110.5° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| O3 | C3 | C2 | 110.6° | 110.6° |
| C1 | C2 | C3 | 103.6° | 106.6° |
| C1 | C2 | H2 | 111.5° | 110.0° |
| C1 | C2 | O2 | 114.6° | 110.1° |
| C3 | C2 | H2 | 112.7° | 110.1° |
| C3 | C2 | O2 | 113.5° | 110.0° |
| H2 | C2 | O2 | 101.2° | 110.1° |
| C2 | O2 | HO2 | 109.5° | 114.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | S6 | C1 | C7 | 104.5° | 116.4° |
| O6 | S6 | C7 | H7 | 147.9° | 63.6° |
| O6 | S6 | C7 | H7A | 92.1° | 176.4° |
| O6 | S6 | C7 | H7B | 27.9° | 56.4° |
| O6 | S6 | C1 | C5 | 54.6° | 68.6° |
| O6 | S6 | C1 | H1 | 70.4° | 52.8° |
| O6 | S6 | C1 | C2 | 165.1° | 174.2° |
| C1 | S6 | C7 | H7 | 106.9° | 180.0° |
| C1 | S6 | C7 | H7A | 13.2° | 60.0° |
| C1 | S6 | C7 | H7B | 133.1° | 60.0° |
| S6 | C1 | C5 | H1 | 120.4° | 121.3° |
| S6 | C1 | C5 | C2 | 116.0° | 119.3° |
| S6 | C1 | H1 | C2 | 122.0° | 121.4° |
| S6 | C1 | C5 | C4 | 147.5° | 142.9° |
| S6 | C1 | C5 | N5 | 90.0° | 98.4° |
| S6 | C1 | C5 | H5 | 26.2° | 24.3° |
| S6 | C1 | C2 | C3 | 158.8° | 119.3° |
| S6 | C1 | C2 | H2 | 37.2° | 0.0° |
| S6 | C1 | C2 | O2 | 77.1° | 121.4° |
| S6 | C7 | H7 | H7A | 120.0° | 120.1° |
| S6 | C7 | H7 | H7B | 120.0° | 120.0° |
| S6 | C7 | H7A | H7B | 120.0° | 120.0° |
| C7 | S6 | C1 | C5 | 159.1° | 175.0° |
| C7 | S6 | C1 | H1 | 34.1° | 63.6° |
| C7 | S6 | C1 | C2 | 90.4° | 57.8° |
| H7 | C7 | H7A | H7B | 120.0° | 119.9° |
| C5 | C1 | H1 | C2 | 116.7° | 117.3° |
| C1 | C5 | C4 | N5 | 124.2° | 118.6° |
| C1 | C5 | C4 | H5 | 119.4° | 118.7° |
| C1 | C5 | N5 | H5 | 119.1° | 122.6° |
| C1 | C5 | N5 | HN5 | 23.5° | 179.9° |
| C1 | C5 | N5 | HN5A | 143.5° | 56.0° |
| C1 | C5 | C4 | O4 | 114.1° | 80.4° |
| C1 | C5 | C4 | H4 | 128.5° | 156.4° |
| C1 | C5 | C4 | C3 | 8.0° | 38.0° |
| C5 | C1 | C2 | C3 | 43.5° | 0.0° |
| C5 | C1 | C2 | H2 | 78.0° | 119.3° |
| C5 | C1 | C2 | O2 | 167.7° | 119.3° |
| H1 | C1 | C5 | C4 | 92.1° | 95.7° |
| H1 | C1 | C5 | N5 | 30.4° | 22.9° |
| H1 | C1 | C5 | H5 | 146.6° | 145.6° |
| H1 | C1 | C2 | C3 | 80.7° | 119.4° |
| H1 | C1 | C2 | H2 | 157.8° | 121.4° |
| H1 | C1 | C2 | O2 | 43.5° | 0.1° |
| C4 | C5 | N5 | H5 | 121.0° | 122.7° |
| C4 | C5 | N5 | HN5 | 96.4° | 65.2° |
| C4 | C5 | N5 | HN5A | 23.6° | 170.8° |
| C5 | C4 | O4 | H4 | 121.2° | 123.2° |
| C5 | C4 | O4 | C3 | 118.4° | 113.4° |
| C5 | C4 | H4 | C3 | 117.8° | 113.4° |
| C5 | C4 | O4 | HO4 | 85.1° | 179.9° |
| C5 | C4 | C3 | H3 | 141.4° | 80.7° |
| C5 | C4 | C3 | O3 | 99.7° | 156.8° |
| C4 | C5 | C1 | C2 | 31.4° | 23.6° |
| C5 | C4 | C3 | C2 | 18.8° | 38.0° |
| C5 | N5 | HN5 | HN5A | 120.0° | 124.0° |
| N5 | C5 | C4 | O4 | 10.2° | 38.3° |
| N5 | C5 | C4 | H4 | 107.2° | 85.0° |
| N5 | C5 | C4 | C3 | 132.3° | 156.6° |
| N5 | C5 | C1 | C2 | 153.9° | 142.3° |
| H5 | C5 | N5 | HN5 | 142.6° | 57.5° |
| H5 | C5 | N5 | HN5A | 97.5° | 66.6° |
| H5 | C5 | C4 | O4 | 126.5° | 161.0° |
| H5 | C5 | C4 | H4 | 9.1° | 37.7° |
| H5 | C5 | C4 | C3 | 111.4° | 80.7° |
| H5 | C5 | C1 | C2 | 89.8° | 95.1° |
| O4 | C4 | H4 | C3 | 121.4° | 123.3° |
| O4 | C4 | C3 | H3 | 97.2° | 160.9° |
| O4 | C4 | C3 | O3 | 21.7° | 38.4° |
| O4 | C4 | C3 | C2 | 140.2° | 80.4° |
| H4 | C4 | O4 | HO4 | 153.8° | 56.7° |
| H4 | C4 | C3 | H3 | 20.2° | 37.6° |
| H4 | C4 | C3 | O3 | 139.1° | 84.9° |
| H4 | C4 | C3 | C2 | 102.4° | 156.3° |
| HO4 | O4 | C4 | C3 | 33.4° | 66.7° |
| C4 | C3 | H3 | O3 | 121.5° | 122.6° |
| C4 | C3 | H3 | C2 | 117.1° | 114.8° |
| C4 | C3 | O3 | C2 | 114.1° | 114.9° |
| C4 | C3 | O3 | HO3 | 176.3° | 61.4° |
| C4 | C3 | C2 | C1 | 38.8° | 23.6° |
| C4 | C3 | C2 | H2 | 81.9° | 142.9° |
| C4 | C3 | C2 | O2 | 163.8° | 95.7° |
| H3 | C3 | O3 | C2 | 122.9° | 122.6° |
| H3 | C3 | O3 | HO3 | 60.8° | 61.1° |
| H3 | C3 | C2 | C1 | 161.4° | 95.1° |
| H3 | C3 | C2 | H2 | 40.7° | 24.2° |
| H3 | C3 | C2 | O2 | 73.7° | 145.6° |
| O3 | C3 | C2 | C1 | 79.7° | 142.4° |
| O3 | C3 | C2 | H2 | 159.5° | 98.4° |
| O3 | C3 | C2 | O2 | 45.2° | 23.1° |
| HO3 | O3 | C3 | C2 | 62.2° | 176.3° |
| C1 | C2 | C3 | H2 | 120.7° | 119.2° |
| C1 | C2 | C3 | O2 | 124.9° | 119.3° |
| C1 | C2 | H2 | O2 | 122.4° | 121.5° |
| C1 | C2 | O2 | HO2 | 139.4° | 180.0° |
| C3 | C2 | H2 | O2 | 121.6° | 121.4° |
| C3 | C2 | O2 | HO2 | 101.8° | 62.9° |
| H2 | C2 | O2 | HO2 | 19.2° | 58.6° |
