SZ3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C1 | sing | 1.47Å | 1.45Å | |
| O | C4 | sing | 1.43Å | 1.44Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C1 | C6 | sing | 1.53Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| N | HN | sing | 1.01Å | 1.00Å | |
| N | HNA | sing | 1.01Å | 1.00Å | |
| O | HO | sing | 0.97Å | 0.95Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C1 | C2 | 109.7° | 109.5° |
| N | C1 | C6 | 109.0° | 109.5° |
| C1 | N | HN | 109.5° | 111.0° |
| C1 | N | HNA | 109.5° | 111.0° |
| N | C1 | H1 | 110.1° | 109.5° |
| O | C4 | C3 | 118.0° | 109.4° |
| O | C4 | C5 | 117.9° | 109.5° |
| C4 | O | HO | 109.5° | 114.0° |
| O | C4 | H4 | 102.4° | 109.5° |
| C2 | C1 | C6 | 110.6° | 109.5° |
| C1 | C2 | C3 | 113.5° | 109.4° |
| C2 | C1 | H1 | 108.4° | 109.4° |
| C1 | C2 | H2 | 108.2° | 109.4° |
| C1 | C2 | H2A | 108.2° | 109.4° |
| C1 | C6 | C5 | 111.3° | 109.5° |
| C6 | C1 | H1 | 109.1° | 109.5° |
| C1 | C6 | H6 | 108.9° | 109.5° |
| C1 | C6 | H6A | 108.9° | 109.5° |
| C2 | C3 | C4 | 112.7° | 109.5° |
| C3 | C2 | H2 | 108.2° | 109.5° |
| C3 | C2 | H2A | 108.2° | 109.5° |
| C2 | C3 | H3 | 108.4° | 109.4° |
| C2 | C3 | H3A | 108.4° | 109.5° |
| C3 | C4 | C5 | 121.3° | 109.5° |
| C4 | C3 | H3 | 108.4° | 109.5° |
| C4 | C3 | H3A | 108.4° | 109.5° |
| C3 | C4 | H4 | 91.9° | 109.5° |
| C4 | C5 | C6 | 111.9° | 109.5° |
| C5 | C4 | H4 | 92.4° | 109.5° |
| C4 | C5 | H5 | 108.7° | 109.5° |
| C4 | C5 | H5A | 108.7° | 109.5° |
| C6 | C5 | H5 | 108.6° | 109.4° |
| C6 | C5 | H5A | 108.6° | 109.4° |
| C5 | C6 | H6 | 108.9° | 109.5° |
| C5 | C6 | H6A | 108.9° | 109.4° |
| HN | N | HNA | 109.4° | 111.0° |
| H2 | C2 | H2A | 110.7° | 109.5° |
| H3 | C3 | H3A | 110.5° | 109.4° |
| H5 | C5 | H5A | 110.3° | 109.5° |
| H6 | C6 | H6A | 110.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C1 | C2 | C6 | 120.2° | 120.0° |
| N | C1 | C2 | H1 | 120.2° | 120.0° |
| N | C1 | C6 | H1 | 120.2° | 120.0° |
| N | C1 | C2 | C3 | 179.1° | 180.0° |
| N | C1 | C6 | C5 | 176.9° | 180.0° |
| C1 | N | HN | HNA | 120.0° | 123.9° |
| N | C1 | C2 | H2 | 59.1° | 60.0° |
| N | C1 | C2 | H2A | 60.9° | 60.0° |
| N | C1 | C6 | H6 | 56.9° | 60.0° |
| N | C1 | C6 | H6A | 63.1° | 60.0° |
| O | C4 | C3 | C2 | 169.9° | 180.0° |
| O | C4 | C3 | C5 | 160.9° | 120.0° |
| O | C4 | C3 | H4 | 105.1° | 120.0° |
| O | C4 | C5 | H4 | 105.3° | 120.0° |
| O | C4 | C5 | C6 | 165.9° | 180.0° |
| O | C4 | C3 | H3 | 49.9° | 60.0° |
| O | C4 | C3 | H3A | 70.1° | 59.9° |
| O | C4 | C5 | H5 | 46.0° | 60.1° |
| O | C4 | C5 | H5A | 74.1° | 60.0° |
| C2 | C1 | C6 | H1 | 119.1° | 120.0° |
| C1 | C2 | C3 | H2 | 120.0° | 120.0° |
| C1 | C2 | C3 | H2A | 120.0° | 119.9° |
| C1 | C2 | C3 | C4 | 40.9° | 60.1° |
| C2 | C1 | C6 | C5 | 62.5° | 60.0° |
| C2 | C1 | N | HN | 180.0° | 180.0° |
| C2 | C1 | N | HNA | 60.0° | 56.1° |
| C1 | C2 | H2 | H2A | 118.4° | 120.0° |
| C1 | C2 | C3 | H3 | 160.9° | 180.0° |
| C1 | C2 | C3 | H3A | 79.2° | 60.0° |
| C2 | C1 | C6 | H6 | 177.5° | 180.0° |
| C2 | C1 | C6 | H6A | 57.5° | 60.0° |
| C6 | C1 | C2 | C3 | 58.9° | 60.0° |
| C1 | C6 | C5 | C4 | 48.1° | 60.0° |
| C1 | C6 | C5 | H6 | 120.0° | 120.0° |
| C1 | C6 | C5 | H6A | 120.0° | 120.0° |
| C6 | C1 | N | HN | 58.8° | 60.0° |
| C6 | C1 | N | HNA | 178.8° | 176.1° |
| C6 | C1 | C2 | H2 | 61.1° | 60.0° |
| C6 | C1 | C2 | H2A | 178.9° | 180.0° |
| C1 | C6 | C5 | H5 | 168.1° | 180.0° |
| C1 | C6 | C5 | H5A | 71.9° | 60.0° |
| C1 | C6 | H6 | H6A | 119.3° | 120.0° |
| C2 | C3 | C4 | H3 | 120.0° | 119.9° |
| C2 | C3 | C4 | H3A | 120.0° | 120.1° |
| C2 | C3 | C4 | C5 | 29.2° | 60.1° |
| C3 | C2 | C1 | H1 | 60.7° | 60.0° |
| C3 | C2 | H2 | H2A | 118.4° | 120.1° |
| C2 | C3 | H3 | H3A | 118.7° | 120.0° |
| C2 | C3 | C4 | H4 | 64.8° | 60.0° |
| C3 | C4 | C5 | H4 | 93.7° | 120.1° |
| C3 | C4 | C5 | C6 | 33.1° | 60.0° |
| C3 | C4 | O | HO | 180.0° | 180.0° |
| C4 | C3 | C2 | H2 | 79.1° | 59.9° |
| C4 | C3 | C2 | H2A | 160.9° | 180.0° |
| C4 | C3 | H3 | H3A | 118.7° | 120.0° |
| C3 | C4 | C5 | H5 | 153.1° | 180.0° |
| C3 | C4 | C5 | H5A | 86.8° | 59.9° |
| C4 | C5 | C6 | H5 | 120.0° | 120.0° |
| C4 | C5 | C6 | H5A | 120.0° | 120.0° |
| C5 | C4 | O | HO | 18.4° | 60.0° |
| C5 | C4 | C3 | H3 | 149.2° | 180.0° |
| C5 | C4 | C3 | H3A | 90.8° | 60.0° |
| C4 | C5 | H5 | H5A | 119.0° | 120.1° |
| C4 | C5 | C6 | H6 | 168.2° | 180.0° |
| C4 | C5 | C6 | H6A | 71.9° | 60.0° |
| C5 | C6 | C1 | H1 | 56.6° | 60.0° |
| C6 | C5 | C4 | H4 | 60.6° | 60.0° |
| C6 | C5 | H5 | H5A | 119.0° | 119.9° |
| C5 | C6 | H6 | H6A | 119.2° | 120.0° |
| HN | N | C1 | H1 | 60.8° | 60.0° |
| HNA | N | C1 | H1 | 59.2° | 63.9° |
| HO | O | C4 | H4 | 81.0° | 60.0° |
| H1 | C1 | C2 | H2 | 179.3° | 180.0° |
| H1 | C1 | C2 | H2A | 59.3° | 60.0° |
| H1 | C1 | C6 | H6 | 63.4° | 60.0° |
| H1 | C1 | C6 | H6A | 176.7° | 179.9° |
| H2 | C2 | C3 | H3 | 40.9° | 60.0° |
| H2 | C2 | C3 | H3A | 160.8° | 180.0° |
| H2A | C2 | C3 | H3 | 79.1° | 60.1° |
| H2A | C2 | C3 | H3A | 40.9° | 59.9° |
| H3 | C3 | C4 | H4 | 55.2° | 59.9° |
| H3A | C3 | C4 | H4 | 175.2° | 179.9° |
| H4 | C4 | C5 | H5 | 59.4° | 59.9° |
| H4 | C4 | C5 | H5A | 179.4° | 180.0° |
| H5 | C5 | C6 | H6 | 71.9° | 60.0° |
| H5 | C5 | C6 | H6A | 48.1° | 60.0° |
| H5A | C5 | C6 | H6 | 48.2° | 60.0° |
| H5A | C5 | C6 | H6A | 168.1° | 180.0° |
