CSN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | O4 | sing | 1.52Å | 1.63Å | |
| S1 | O3 | doub | 1.42Å | 1.49Å | |
| S1 | O2 | doub | 1.42Å | 1.46Å | |
| S1 | O1 | sing | 1.52Å | 1.46Å | |
| O4 | C1 | sing | 1.36Å | 1.37Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| O7 | C2 | sing | 1.36Å | 1.30Å | |
| O7 | HO7 | sing | 0.97Å | 0.95Å | |
| O6 | N1 | doub | 1.22Å | 1.22Å | |
| O5 | N1 | sing | 1.22Å | 1.25Å | |
| C6 | C1 | doub | 1.39Å | 1.37Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| N1 | C5 | sing | 1.48Å | 1.44Å | |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C1 | C2 | sing | 1.39Å | 1.42Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | S1 | O3 | 111.6° | 105.7° |
| O4 | S1 | O2 | 104.1° | 105.8° |
| O4 | S1 | O1 | 98.5° | 107.4° |
| S1 | O4 | C1 | 123.5° | 106.8° |
| O3 | S1 | O2 | 116.7° | 125.4° |
| O3 | S1 | O1 | 108.2° | 105.7° |
| O2 | S1 | O1 | 116.1° | 105.8° |
| S1 | O1 | HO1 | 98.5° | 106.8° |
| O4 | C1 | C6 | 119.3° | 120.1° |
| O4 | C1 | C2 | 115.1° | 120.1° |
| C2 | O7 | HO7 | 127.7° | 106.9° |
| O7 | C2 | C3 | 127.7° | 120.1° |
| O7 | C2 | C1 | 119.7° | 120.0° |
| O6 | N1 | O5 | 122.3° | 120.0° |
| O6 | N1 | C5 | 124.2° | 120.0° |
| O5 | N1 | C5 | 113.4° | 120.1° |
| C1 | C6 | C5 | 118.7° | 120.0° |
| C1 | C6 | H6 | 120.2° | 120.0° |
| C6 | C1 | C2 | 125.6° | 119.8° |
| C5 | C6 | H6 | 121.1° | 120.0° |
| C6 | C5 | N1 | 113.1° | 120.0° |
| C6 | C5 | C4 | 119.0° | 120.1° |
| N1 | C5 | C4 | 128.0° | 119.9° |
| C4 | C3 | C2 | 123.2° | 120.0° |
| C4 | C3 | H3 | 117.9° | 120.0° |
| C3 | C4 | C5 | 120.9° | 120.2° |
| C3 | C4 | H4 | 119.9° | 120.0° |
| C2 | C3 | H3 | 118.9° | 120.0° |
| C3 | C2 | C1 | 112.6° | 119.9° |
| C5 | C4 | H4 | 119.2° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | S1 | O3 | O2 | 119.5° | 123.2° |
| O4 | S1 | O3 | O1 | 107.3° | 113.7° |
| O4 | S1 | O2 | O1 | 107.1° | 113.8° |
| O4 | S1 | O1 | HO1 | 179.9° | 180.0° |
| S1 | O4 | C1 | C6 | 169.8° | 90.0° |
| S1 | O4 | C1 | C2 | 11.0° | 90.6° |
| O3 | S1 | O2 | O1 | 129.5° | 123.1° |
| O3 | S1 | O4 | C1 | 44.0° | 37.6° |
| O3 | S1 | O1 | HO1 | 63.8° | 67.5° |
| O2 | S1 | O4 | C1 | 82.7° | 172.4° |
| O2 | S1 | O1 | HO1 | 69.7° | 67.3° |
| O1 | S1 | O4 | C1 | 157.5° | 74.9° |
| O4 | C1 | C2 | O7 | 0.2° | 0.3° |
| O4 | C1 | C6 | C2 | 179.1° | 179.4° |
| O4 | C1 | C6 | C5 | 179.3° | 180.0° |
| O4 | C1 | C6 | H6 | 0.7° | 0.3° |
| O4 | C1 | C2 | C3 | 179.5° | 180.0° |
| O7 | C2 | C1 | C6 | 178.9° | 179.7° |
| O7 | C2 | C3 | C4 | 178.5° | 180.0° |
| O7 | C2 | C3 | C1 | 179.2° | 179.8° |
| O7 | C2 | C3 | H3 | 1.5° | 0.0° |
| HO7 | O7 | C2 | C3 | 180.0° | 90.0° |
| HO7 | O7 | C2 | C1 | 0.9° | 90.3° |
| O6 | N1 | O5 | C5 | 178.8° | 180.0° |
| O6 | N1 | C5 | C6 | 179.3° | 0.0° |
| O6 | N1 | C5 | C4 | 0.6° | 180.0° |
| O5 | N1 | C5 | C6 | 1.9° | 180.0° |
| O5 | N1 | C5 | C4 | 179.3° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 179.7° |
| C1 | C6 | C5 | N1 | 178.6° | 179.7° |
| C6 | C1 | C2 | C3 | 0.3° | 0.6° |
| C1 | C6 | C5 | C4 | 0.3° | 0.3° |
| C6 | C5 | N1 | C4 | 178.8° | 180.0° |
| C6 | C5 | C4 | C3 | 0.6° | 0.0° |
| C5 | C6 | C1 | C2 | 0.2° | 0.6° |
| C6 | C5 | C4 | H4 | 179.4° | 180.0° |
| H6 | C6 | C5 | N1 | 1.4° | 0.0° |
| H6 | C6 | C1 | C2 | 179.9° | 179.7° |
| H6 | C6 | C5 | C4 | 179.7° | 180.0° |
| N1 | C5 | C4 | C3 | 178.1° | 180.0° |
| N1 | C5 | C4 | H4 | 1.9° | 0.0° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.7° | 0.3° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.9° | 0.0° |
| C2 | C3 | C4 | H4 | 179.2° | 180.0° |
| H3 | C3 | C2 | C1 | 179.3° | 179.7° |
| H3 | C3 | C4 | C5 | 179.1° | 180.0° |
| H3 | C3 | C4 | H4 | 0.9° | 0.0° |
