SN4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S | C6 | doub | 1.71Å | 1.65Å | |
| C6 | N1 | sing | 1.35Å | 1.35Å | |
| C6 | C4 | sing | 1.47Å | 1.46Å | |
| C4 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.41Å | Aromatic |
| C5 | N | sing | 1.32Å | 1.34Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| N | C1 | doub | 1.32Å | 1.35Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.41Å | Aromatic |
| C1 | O | sing | 1.36Å | 1.37Å | |
| O | C | sing | 1.43Å | 1.39Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.08Å | 1.08Å | |
| C3 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S | C6 | N1 | 121.3° | 120.0° |
| S | C6 | C4 | 121.2° | 120.0° |
| N1 | C6 | C4 | 117.5° | 120.0° |
| C6 | N1 | H1 | 120.0° | 119.9° |
| C6 | N1 | H2 | 120.0° | 120.0° |
| C6 | C4 | C5 | 116.7° | 120.5° |
| C6 | C4 | C3 | 124.2° | 120.5° |
| C5 | C4 | C3 | 119.0° | 119.0° |
| C4 | C5 | N | 123.3° | 120.6° |
| C4 | C5 | H3 | 118.3° | 119.7° |
| C4 | C3 | C2 | 119.1° | 118.4° |
| C4 | C3 | H8 | 120.4° | 120.8° |
| C5 | N | C1 | 117.0° | 121.8° |
| N | C5 | H3 | 118.3° | 119.7° |
| C3 | C2 | C1 | 116.8° | 119.3° |
| C3 | C2 | H7 | 121.6° | 120.4° |
| C2 | C3 | H8 | 120.5° | 120.8° |
| N | C1 | C2 | 124.7° | 120.9° |
| N | C1 | O | 117.3° | 119.6° |
| C2 | C1 | O | 117.9° | 119.5° |
| C1 | C2 | H7 | 121.6° | 120.4° |
| C1 | O | C | 118.3° | 117.0° |
| O | C | H4 | 109.5° | 109.5° |
| O | C | H5 | 109.5° | 109.5° |
| O | C | H6 | 109.4° | 109.5° |
| H1 | N1 | H2 | 120.0° | 120.1° |
| H4 | C | H5 | 109.5° | 109.4° |
| H4 | C | H6 | 109.4° | 109.4° |
| H5 | C | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S | C6 | N1 | C4 | 179.7° | 179.9° |
| S | C6 | C4 | C5 | 29.0° | 145.0° |
| S | C6 | C4 | C3 | 148.6° | 34.8° |
| S | C6 | N1 | H1 | 0.0° | 180.0° |
| S | C6 | N1 | H2 | 180.0° | 0.2° |
| N1 | C6 | C4 | C5 | 151.3° | 34.9° |
| N1 | C6 | C4 | C3 | 31.1° | 145.3° |
| C6 | N1 | H1 | H2 | 180.0° | 179.8° |
| C6 | C4 | C5 | C3 | 177.8° | 179.8° |
| C6 | C4 | C5 | N | 176.7° | 179.8° |
| C6 | C4 | C3 | C2 | 176.5° | 179.8° |
| C4 | C6 | N1 | H1 | 179.7° | 0.1° |
| C4 | C6 | N1 | H2 | 0.3° | 179.7° |
| C6 | C4 | C5 | H3 | 3.2° | 0.3° |
| C6 | C4 | C3 | H8 | 3.5° | 0.3° |
| C4 | C5 | N | H3 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 1.1° | 0.0° |
| C4 | C5 | N | C1 | 0.0° | 0.0° |
| C5 | C4 | C3 | H8 | 178.9° | 179.9° |
| C3 | C4 | C5 | N | 1.0° | 0.0° |
| C4 | C3 | C2 | H8 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.2° | 0.0° |
| C3 | C4 | C5 | H3 | 179.0° | 180.0° |
| C4 | C3 | C2 | H7 | 179.8° | 180.0° |
| C5 | N | C1 | C2 | 1.0° | 0.0° |
| C5 | N | C1 | O | 175.4° | 180.0° |
| C3 | C2 | C1 | N | 0.9° | 0.0° |
| C3 | C2 | C1 | H7 | 180.0° | 180.0° |
| C3 | C2 | C1 | O | 175.5° | 180.0° |
| N | C1 | C2 | O | 176.4° | 179.9° |
| N | C1 | O | C | 174.0° | 0.1° |
| C1 | N | C5 | H3 | 179.9° | 180.0° |
| N | C1 | C2 | H7 | 179.1° | 180.0° |
| C2 | C1 | O | C | 2.6° | 180.0° |
| C1 | C2 | C3 | H8 | 179.8° | 179.9° |
| C1 | O | C | H4 | 180.0° | 60.1° |
| C1 | O | C | H5 | 60.0° | 59.9° |
| C1 | O | C | H6 | 60.0° | 180.0° |
| O | C1 | C2 | H7 | 4.5° | 0.0° |
| O | C | H4 | H5 | 120.0° | 120.0° |
| O | C | H4 | H6 | 120.0° | 120.0° |
| O | C | H5 | H6 | 120.0° | 120.1° |
| H4 | C | H5 | H6 | 120.0° | 119.9° |
| H7 | C2 | C3 | H8 | 0.3° | 0.1° |
