4NS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | S | doub | 1.42Å | 1.48Å | |
| O2 | S | doub | 1.42Å | 1.47Å | |
| S | O4 | sing | 1.52Å | 1.48Å | |
| S | O1 | sing | 1.52Å | 1.64Å | |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| O6 | N | doub | 1.22Å | 1.22Å | |
| O1 | C1 | sing | 1.36Å | 1.37Å | |
| C1 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | N | sing | 1.48Å | 1.40Å | |
| C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| N | O5 | sing | 1.22Å | 1.22Å | |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| O4 | H4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | S | O2 | 108.9° | 123.1° |
| O3 | S | O4 | 109.2° | 106.4° |
| O3 | S | O1 | 108.9° | 106.4° |
| O2 | S | O4 | 113.3° | 106.4° |
| O2 | S | O1 | 109.8° | 106.4° |
| O4 | S | O1 | 106.6° | 107.2° |
| S | O4 | H4 | 109.5° | 114.0° |
| S | O1 | C1 | 117.7° | 114.0° |
| C2 | C3 | C4 | 119.3° | 120.1° |
| C3 | C2 | C1 | 119.9° | 119.9° |
| C2 | C3 | H3 | 120.3° | 120.0° |
| C3 | C2 | H2 | 120.1° | 120.0° |
| C3 | C4 | N | 119.9° | 120.0° |
| C3 | C4 | C5 | 120.7° | 120.1° |
| C4 | C3 | H3 | 120.3° | 119.9° |
| C2 | C1 | O1 | 120.4° | 120.0° |
| C2 | C1 | C6 | 120.7° | 119.9° |
| C1 | C2 | H2 | 120.1° | 120.1° |
| O6 | N | C4 | 120.2° | 120.0° |
| O6 | N | O5 | 119.8° | 120.0° |
| O1 | C1 | C6 | 119.0° | 120.1° |
| C1 | C6 | C5 | 119.7° | 119.9° |
| C1 | C6 | H6 | 120.2° | 120.0° |
| N | C4 | C5 | 119.4° | 120.0° |
| C4 | N | O5 | 120.0° | 120.0° |
| C4 | C5 | C6 | 119.7° | 120.1° |
| C4 | C5 | H5 | 120.2° | 119.9° |
| C6 | C5 | H5 | 120.2° | 120.0° |
| C5 | C6 | H6 | 120.1° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | S | O2 | O4 | 121.7° | 123.0° |
| O3 | S | O2 | O1 | 119.2° | 122.9° |
| O3 | S | O4 | O1 | 117.5° | 113.6° |
| O3 | S | O1 | C1 | 38.1° | 38.6° |
| O3 | S | O4 | H4 | 14.7° | 66.5° |
| O2 | S | O4 | O1 | 120.9° | 113.5° |
| O2 | S | O1 | C1 | 157.3° | 171.5° |
| O2 | S | O4 | H4 | 106.9° | 66.4° |
| O4 | S | O1 | C1 | 79.6° | 75.0° |
| S | O1 | C1 | C2 | 34.1° | 90.1° |
| S | O1 | C1 | C6 | 145.9° | 90.3° |
| O1 | S | O4 | H4 | 132.2° | 179.9° |
| C2 | C3 | C4 | H3 | 180.0° | 179.8° |
| C3 | C2 | C1 | H2 | 180.0° | 179.9° |
| C3 | C2 | C1 | O1 | 179.5° | 180.0° |
| C3 | C2 | C1 | C6 | 0.5° | 0.4° |
| C2 | C3 | C4 | N | 179.6° | 179.9° |
| C2 | C3 | C4 | C5 | 0.0° | 0.2° |
| C4 | C3 | C2 | C1 | 0.3° | 0.1° |
| C3 | C4 | N | O6 | 4.7° | 179.8° |
| C3 | C4 | N | C5 | 179.6° | 179.7° |
| C3 | C4 | N | O5 | 175.8° | 0.5° |
| C3 | C4 | C5 | C6 | 0.0° | 0.3° |
| C3 | C4 | C5 | H5 | 180.0° | 179.8° |
| C4 | C3 | C2 | H2 | 179.7° | 180.0° |
| C2 | C1 | O1 | C6 | 180.0° | 179.6° |
| C2 | C1 | C6 | C5 | 0.5° | 0.3° |
| C2 | C1 | C6 | H6 | 179.5° | 179.7° |
| C1 | C2 | C3 | H3 | 179.7° | 180.0° |
| O6 | N | C4 | O5 | 179.5° | 179.7° |
| O6 | N | C4 | C5 | 174.9° | 0.0° |
| O1 | C1 | C6 | C5 | 179.5° | 179.9° |
| O1 | C1 | C6 | H6 | 0.5° | 0.0° |
| O1 | C1 | C2 | H2 | 0.5° | 0.1° |
| C1 | C6 | C5 | C4 | 0.2° | 0.1° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | H5 | 179.8° | 180.0° |
| C6 | C1 | C2 | H2 | 179.5° | 179.7° |
| N | C4 | C5 | C6 | 179.7° | 180.0° |
| N | C4 | C5 | H5 | 0.3° | 0.0° |
| N | C4 | C3 | H3 | 0.4° | 0.1° |
| C5 | C4 | N | O5 | 4.5° | 179.7° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | H6 | 179.8° | 180.0° |
| C5 | C4 | C3 | H3 | 180.0° | 179.6° |
| H5 | C5 | C6 | H6 | 0.2° | 0.0° |
| H3 | C3 | C2 | H2 | 0.3° | 0.2° |
