BNS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | S1 | sing | 1.76Å | 1.77Å | |
| C4 | C5 | sing | 1.38Å | 1.43Å | Aromatic |
| S1 | O1 | doub | 1.42Å | 1.56Å | |
| S1 | O2 | doub | 1.42Å | 1.55Å | |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| O3 | S1 | sing | 1.52Å | 1.68Å | |
| O3 | H61 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.9° | 120.0° |
| C2 | C1 | H1 | 120.0° | 120.0° |
| C1 | C2 | C3 | 120.5° | 120.0° |
| C1 | C2 | H2 | 119.7° | 120.0° |
| C6 | C1 | H1 | 120.0° | 120.0° |
| C1 | C6 | C5 | 120.0° | 120.0° |
| C1 | C6 | H6 | 120.0° | 120.0° |
| C3 | C2 | H2 | 119.8° | 120.0° |
| C2 | C3 | C4 | 121.2° | 120.0° |
| C2 | C3 | H3 | 119.4° | 120.0° |
| C4 | C3 | H3 | 119.4° | 120.1° |
| C3 | C4 | S1 | 120.8° | 120.0° |
| C3 | C4 | C5 | 116.7° | 120.1° |
| S1 | C4 | C5 | 119.5° | 120.0° |
| C4 | S1 | O1 | 106.2° | 106.4° |
| C4 | S1 | O2 | 103.3° | 106.4° |
| C4 | S1 | O3 | 115.5° | 107.2° |
| C4 | C5 | C6 | 121.7° | 120.0° |
| C4 | C5 | H5 | 119.2° | 120.1° |
| O1 | S1 | O2 | 109.9° | 123.2° |
| O1 | S1 | O3 | 109.5° | 106.4° |
| O2 | S1 | O3 | 112.1° | 106.4° |
| C6 | C5 | H5 | 119.1° | 120.0° |
| C5 | C6 | H6 | 120.0° | 120.0° |
| S1 | O3 | H61 | 109.5° | 113.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.9° | 0.0° |
| C1 | C2 | C3 | H3 | 179.2° | 179.9° |
| C2 | C1 | C6 | C5 | 0.0° | 0.1° |
| C2 | C1 | C6 | H6 | 180.0° | 180.0° |
| C6 | C1 | C2 | C3 | 0.5° | 0.0° |
| C6 | C1 | C2 | H2 | 179.5° | 180.0° |
| C1 | C6 | C5 | C4 | 0.3° | 0.1° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C1 | C6 | C5 | H5 | 179.7° | 180.0° |
| H1 | C1 | C2 | C3 | 179.5° | 179.8° |
| H1 | C1 | C2 | H2 | 0.5° | 0.2° |
| H1 | C1 | C6 | C5 | 180.0° | 179.7° |
| H1 | C1 | C6 | H6 | 0.0° | 0.2° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | S1 | 160.9° | 180.0° |
| C2 | C3 | C4 | C5 | 0.6° | 0.0° |
| H2 | C2 | C3 | C4 | 179.1° | 180.0° |
| H2 | C2 | C3 | H3 | 0.8° | 0.0° |
| C3 | C4 | S1 | C5 | 159.7° | 180.0° |
| C3 | C4 | S1 | O1 | 59.1° | 156.4° |
| C3 | C4 | S1 | O2 | 56.6° | 23.5° |
| C3 | C4 | C5 | C6 | 0.0° | 0.1° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| C3 | C4 | S1 | O3 | 179.3° | 90.0° |
| H3 | C3 | C4 | S1 | 19.2° | 0.0° |
| H3 | C3 | C4 | C5 | 179.4° | 180.0° |
| C4 | S1 | O1 | O2 | 111.2° | 122.9° |
| C4 | S1 | O1 | O3 | 125.3° | 114.0° |
| C4 | S1 | O2 | O3 | 125.0° | 114.0° |
| S1 | C4 | C5 | C6 | 160.6° | 179.9° |
| S1 | C4 | C5 | H5 | 19.4° | 0.0° |
| C4 | S1 | O3 | H61 | 119.8° | 180.0° |
| C5 | C4 | S1 | O1 | 100.6° | 23.5° |
| C5 | C4 | S1 | O2 | 143.7° | 156.4° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | H6 | 179.7° | 179.9° |
| C5 | C4 | S1 | O3 | 21.0° | 90.0° |
| O1 | S1 | O2 | O3 | 122.0° | 123.0° |
| O1 | S1 | O3 | H61 | 0.0° | 66.5° |
| O2 | S1 | O3 | H61 | 122.3° | 66.5° |
| H5 | C5 | C6 | H6 | 0.2° | 0.1° |
