SZ4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C1 | sing | 1.47Å | 1.45Å | |
| O | C6 | sing | 1.36Å | 1.37Å | |
| O | C7 | sing | 1.43Å | 1.43Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| N | HN | sing | 1.01Å | 1.00Å | |
| N | HNA | sing | 1.01Å | 1.00Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C7 | H7B | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C1 | C2 | 111.2° | 109.4° |
| C1 | N | HN | 109.5° | 111.0° |
| C1 | N | HNA | 109.4° | 111.0° |
| N | C1 | H1 | 108.9° | 109.5° |
| N | C1 | H1A | 108.9° | 109.4° |
| C6 | O | C7 | 121.0° | 117.0° |
| O | C6 | C5 | 119.3° | 120.1° |
| O | C6 | C8 | 120.5° | 120.0° |
| O | C7 | H7 | 109.5° | 109.4° |
| O | C7 | H7A | 109.5° | 109.4° |
| O | C7 | H7B | 109.5° | 109.5° |
| C1 | C2 | C3 | 119.3° | 119.9° |
| C1 | C2 | C8 | 120.7° | 120.0° |
| C2 | C1 | H1 | 108.9° | 109.5° |
| C2 | C1 | H1A | 108.9° | 109.5° |
| C3 | C2 | C8 | 120.0° | 120.1° |
| C2 | C3 | C4 | 120.3° | 120.1° |
| C2 | C3 | H3 | 119.8° | 119.9° |
| C2 | C8 | C6 | 119.7° | 119.9° |
| C2 | C8 | H8 | 120.2° | 120.0° |
| C3 | C4 | C5 | 119.8° | 120.0° |
| C4 | C3 | H3 | 119.9° | 120.0° |
| C3 | C4 | H4 | 120.1° | 119.9° |
| C4 | C5 | C6 | 120.0° | 120.0° |
| C5 | C4 | H4 | 120.1° | 120.0° |
| C4 | C5 | H5 | 120.0° | 120.0° |
| C5 | C6 | C8 | 120.2° | 119.9° |
| C6 | C5 | H5 | 120.0° | 120.0° |
| C6 | C8 | H8 | 120.1° | 120.1° |
| HN | N | HNA | 109.5° | 110.9° |
| H1 | C1 | H1A | 110.0° | 109.5° |
| H7 | C7 | H7A | 109.4° | 109.5° |
| H7 | C7 | H7B | 109.5° | 109.5° |
| H7A | C7 | H7B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C1 | C2 | H1 | 120.0° | 120.0° |
| N | C1 | C2 | H1A | 120.0° | 119.9° |
| N | C1 | C2 | C3 | 144.2° | 90.1° |
| N | C1 | C2 | C8 | 36.1° | 90.3° |
| C1 | N | HN | HNA | 120.0° | 123.9° |
| N | C1 | H1 | H1A | 119.3° | 120.0° |
| O | C6 | C8 | C2 | 179.7° | 179.7° |
| O | C6 | C5 | C4 | 180.0° | 180.0° |
| O | C6 | C5 | C8 | 179.5° | 179.8° |
| O | C6 | C5 | H5 | 0.0° | 0.1° |
| C6 | O | C7 | H7 | 180.0° | 60.0° |
| C6 | O | C7 | H7A | 60.0° | 180.0° |
| C6 | O | C7 | H7B | 60.0° | 60.0° |
| O | C6 | C8 | H8 | 0.3° | 0.1° |
| C7 | O | C6 | C5 | 143.5° | 0.0° |
| C7 | O | C6 | C8 | 37.0° | 179.8° |
| O | C7 | H7 | H7A | 120.0° | 119.9° |
| O | C7 | H7 | H7B | 120.0° | 120.0° |
| O | C7 | H7A | H7B | 120.0° | 120.0° |
| C1 | C2 | C3 | C8 | 179.7° | 179.7° |
| C1 | C2 | C3 | C4 | 179.7° | 179.9° |
| C1 | C2 | C8 | C6 | 179.7° | 179.8° |
| C2 | C1 | N | HN | 180.0° | 180.0° |
| C2 | C1 | N | HNA | 60.0° | 56.1° |
| C2 | C1 | H1 | H1A | 119.3° | 120.0° |
| C1 | C2 | C3 | H3 | 0.3° | 0.0° |
| C1 | C2 | C8 | H8 | 0.3° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.3° | 0.0° |
| C3 | C2 | C8 | C6 | 0.0° | 0.5° |
| C3 | C2 | C1 | H1 | 24.2° | 29.9° |
| C3 | C2 | C1 | H1A | 95.8° | 150.0° |
| C2 | C3 | C4 | H4 | 179.7° | 179.9° |
| C3 | C2 | C8 | H8 | 180.0° | 179.7° |
| C8 | C2 | C3 | C4 | 0.0° | 0.3° |
| C2 | C8 | C6 | C5 | 0.2° | 0.5° |
| C2 | C8 | C6 | H8 | 180.0° | 179.8° |
| C8 | C2 | C1 | H1 | 156.1° | 149.7° |
| C8 | C2 | C1 | H1A | 83.9° | 29.7° |
| C8 | C2 | C3 | H3 | 180.0° | 179.7° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.5° | 0.1° |
| C3 | C4 | C5 | H5 | 179.5° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C8 | 0.5° | 0.2° |
| C5 | C4 | C3 | H3 | 179.7° | 180.0° |
| C6 | C5 | C4 | H4 | 179.5° | 180.0° |
| C5 | C6 | C8 | H8 | 179.8° | 179.7° |
| C8 | C6 | C5 | H5 | 179.5° | 179.8° |
| HN | N | C1 | H1 | 60.0° | 60.0° |
| HN | N | C1 | H1A | 60.0° | 60.1° |
| HNA | N | C1 | H1 | 60.0° | 63.9° |
| HNA | N | C1 | H1A | 180.0° | 176.1° |
| H3 | C3 | C4 | H4 | 0.3° | 0.1° |
| H4 | C4 | C5 | H5 | 0.6° | 0.1° |
| H7 | C7 | H7A | H7B | 120.0° | 120.1° |
