2BS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O2 | sing | 1.35Å | 1.47Å | |
| C1 | C4 | sing | 1.47Å | 1.50Å | |
| C1 | O01 | doub | 1.21Å | 1.23Å | |
| S1 | C6 | sing | 1.76Å | 1.66Å | Aromatic |
| S1 | C7 | sing | 1.76Å | 1.74Å | Aromatic |
| C2 | O2 | sing | 1.45Å | 1.42Å | |
| C2 | C3 | sing | 1.53Å | 1.50Å | |
| N2 | C7 | doub | 1.29Å | 1.37Å | Aromatic |
| N2 | C8 | sing | 1.34Å | 1.37Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| C4 | C10 | sing | 1.40Å | 1.44Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C8 | doub | 1.40Å | 1.51Å | Aromatic |
| C7 | N02 | sing | 1.38Å | 1.36Å | |
| C8 | C9 | sing | 1.41Å | 1.42Å | Aromatic |
| C9 | C10 | doub | 1.36Å | 1.43Å | Aromatic |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C3 | H3B | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N02 | HN02 | sing | 0.97Å | 1.00Å | |
| N02 | HN0A | sing | 0.97Å | 1.00Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C1 | C4 | 119.5° | 119.9° |
| O2 | C1 | O01 | 119.7° | 120.0° |
| C1 | O2 | C2 | 121.6° | 117.0° |
| C4 | C1 | O01 | 120.9° | 120.0° |
| C1 | C4 | C5 | 118.4° | 120.1° |
| C1 | C4 | C10 | 120.8° | 120.2° |
| C6 | S1 | C7 | 89.5° | 90.4° |
| S1 | C6 | C5 | 124.6° | 131.1° |
| S1 | C6 | C8 | 113.4° | 108.4° |
| S1 | C7 | N2 | 115.7° | 110.4° |
| S1 | C7 | N02 | 122.2° | 124.9° |
| O2 | C2 | C3 | 108.6° | 109.5° |
| O2 | C2 | H2 | 109.8° | 109.5° |
| O2 | C2 | H2A | 109.8° | 109.5° |
| C3 | C2 | H2 | 109.8° | 109.5° |
| C3 | C2 | H2A | 109.8° | 109.5° |
| C2 | C3 | H3 | 109.5° | 109.5° |
| C2 | C3 | H3A | 109.5° | 109.5° |
| C2 | C3 | H3B | 109.5° | 109.4° |
| C7 | N2 | C8 | 112.0° | 118.0° |
| N2 | C7 | N02 | 122.2° | 124.8° |
| N2 | C8 | C6 | 109.4° | 112.8° |
| N2 | C8 | C9 | 133.1° | 128.6° |
| C5 | C4 | C10 | 120.8° | 119.6° |
| C4 | C5 | C6 | 118.9° | 119.9° |
| C4 | C5 | H5 | 120.5° | 120.0° |
| C4 | C10 | C9 | 121.5° | 120.6° |
| C4 | C10 | H10 | 119.3° | 119.7° |
| C5 | C6 | C8 | 122.0° | 120.5° |
| C6 | C5 | H5 | 120.6° | 120.1° |
| C6 | C8 | C9 | 117.5° | 118.6° |
| C7 | N02 | HN02 | 109.5° | 119.9° |
| C7 | N02 | HN0A | 109.5° | 120.1° |
| C8 | C9 | C10 | 119.3° | 120.8° |
| C8 | C9 | H9 | 120.3° | 119.5° |
| C10 | C9 | H9 | 120.3° | 119.6° |
| C9 | C10 | H10 | 119.3° | 119.7° |
| H2 | C2 | H2A | 109.2° | 109.4° |
| H3 | C3 | H3A | 109.4° | 109.5° |
| H3 | C3 | H3B | 109.5° | 109.5° |
| H3A | C3 | H3B | 109.5° | 109.4° |
| HN02 | N02 | HN0A | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C1 | C4 | O01 | 179.5° | 179.7° |
| C1 | O2 | C2 | C3 | 138.6° | 180.0° |
| O2 | C1 | C4 | C5 | 22.3° | 180.0° |
| O2 | C1 | C4 | C10 | 157.7° | 0.1° |
| C1 | O2 | C2 | H2 | 18.6° | 59.9° |
| C1 | O2 | C2 | H2A | 101.4° | 60.0° |
| C4 | C1 | O2 | C2 | 98.9° | 180.0° |
| C1 | C4 | C5 | C10 | 180.0° | 179.9° |
| C1 | C4 | C5 | C6 | 180.0° | 180.0° |
| C1 | C4 | C10 | C9 | 179.8° | 180.0° |
| C1 | C4 | C5 | H5 | 0.0° | 0.1° |
| C1 | C4 | C10 | H10 | 0.2° | 0.1° |
| O01 | C1 | O2 | C2 | 81.6° | 0.3° |
| O01 | C1 | C4 | C5 | 158.2° | 0.3° |
| O01 | C1 | C4 | C10 | 21.8° | 179.8° |
| C6 | S1 | C7 | N2 | 0.3° | 0.0° |
| S1 | C6 | C8 | N2 | 0.1° | 0.0° |
| S1 | C6 | C5 | C4 | 180.0° | 180.0° |
| S1 | C6 | C5 | C8 | 179.7° | 180.0° |
| C6 | S1 | C7 | N02 | 179.4° | 180.0° |
| S1 | C6 | C8 | C9 | 179.9° | 180.0° |
| S1 | C6 | C5 | H5 | 0.0° | 0.0° |
| S1 | C7 | N2 | N02 | 179.7° | 180.0° |
| S1 | C7 | N2 | C8 | 0.3° | 0.0° |
| C7 | S1 | C6 | C5 | 179.6° | 180.0° |
| C7 | S1 | C6 | C8 | 0.2° | 0.0° |
| S1 | C7 | N02 | HN02 | 0.0° | 0.0° |
| S1 | C7 | N02 | HN0A | 120.0° | 180.0° |
| O2 | C2 | C3 | H2 | 120.0° | 120.0° |
| O2 | C2 | C3 | H2A | 120.0° | 120.0° |
| O2 | C2 | H2 | H2A | 120.4° | 120.0° |
| O2 | C2 | C3 | H3 | 180.0° | 60.0° |
| O2 | C2 | C3 | H3A | 60.0° | 60.0° |
| O2 | C2 | C3 | H3B | 60.0° | 180.0° |
| C3 | C2 | H2 | H2A | 120.4° | 120.0° |
| C2 | C3 | H3 | H3A | 120.0° | 120.0° |
| C2 | C3 | H3 | H3B | 120.0° | 120.0° |
| C2 | C3 | H3A | H3B | 120.0° | 119.9° |
| C7 | N2 | C8 | C6 | 0.1° | 0.0° |
| C7 | N2 | C8 | C9 | 179.9° | 179.9° |
| N2 | C7 | N02 | HN02 | 179.7° | 180.0° |
| N2 | C7 | N02 | HN0A | 60.3° | 0.1° |
| N2 | C8 | C6 | C5 | 179.7° | 180.0° |
| N2 | C8 | C6 | C9 | 180.0° | 180.0° |
| C8 | N2 | C7 | N02 | 179.4° | 179.9° |
| N2 | C8 | C9 | C10 | 179.9° | 180.0° |
| N2 | C8 | C9 | H9 | 0.1° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C8 | 0.3° | 0.0° |
| C5 | C4 | C10 | C9 | 0.2° | 0.1° |
| C5 | C4 | C10 | H10 | 179.8° | 180.0° |
| C10 | C4 | C5 | C6 | 0.0° | 0.0° |
| C4 | C10 | C9 | C8 | 0.1° | 0.1° |
| C4 | C10 | C9 | H10 | 180.0° | 179.9° |
| C10 | C4 | C5 | H5 | 180.0° | 180.0° |
| C4 | C10 | C9 | H9 | 179.9° | 180.0° |
| C5 | C6 | C8 | C9 | 0.3° | 0.0° |
| C6 | C8 | C9 | C10 | 0.2° | 0.0° |
| C8 | C6 | C5 | H5 | 179.7° | 180.0° |
| C6 | C8 | C9 | H9 | 179.8° | 180.0° |
| C7 | N02 | HN02 | HN0A | 120.0° | 180.0° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | H10 | 179.9° | 180.0° |
| H2 | C2 | C3 | H3 | 60.0° | 179.9° |
| H2 | C2 | C3 | H3A | 180.0° | 60.0° |
| H2 | C2 | C3 | H3B | 60.0° | 59.9° |
| H2A | C2 | C3 | H3 | 60.0° | 60.0° |
| H2A | C2 | C3 | H3A | 60.0° | 180.0° |
| H2A | C2 | C3 | H3B | 180.0° | 60.0° |
| H3 | C3 | H3A | H3B | 120.0° | 120.0° |
| H9 | C9 | C10 | H10 | 0.1° | 0.1° |
