B09
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | S1 | sing | 1.76Å | 1.77Å | |
| C1 | C2 | doub | 1.38Å | 1.43Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.43Å | Aromatic |
| N1 | S1 | sing | 1.66Å | 1.67Å | |
| N1 | O3 | sing | 1.42Å | 1.43Å | |
| O1 | S1 | doub | 1.42Å | 1.42Å | |
| S1 | O2 | doub | 1.42Å | 1.44Å | |
| C2 | C3 | sing | 1.38Å | 1.43Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| O3 | C7 | sing | 1.43Å | 1.46Å | |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.42Å | Aromatic |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C7 | H7B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S1 | C1 | C2 | 120.2° | 120.0° |
| S1 | C1 | C6 | 118.6° | 120.0° |
| C1 | S1 | N1 | 109.2° | 107.2° |
| C1 | S1 | O1 | 111.4° | 106.4° |
| C1 | S1 | O2 | 108.3° | 106.4° |
| C2 | C1 | C6 | 121.1° | 120.0° |
| C1 | C2 | C3 | 116.7° | 120.0° |
| C1 | C2 | H2 | 121.6° | 120.0° |
| C1 | C6 | C5 | 118.0° | 120.0° |
| C1 | C6 | H6 | 121.0° | 120.0° |
| S1 | N1 | O3 | 111.0° | 120.0° |
| N1 | S1 | O1 | 106.1° | 106.4° |
| N1 | S1 | O2 | 106.7° | 106.4° |
| S1 | N1 | HN1 | 109.0° | 120.0° |
| N1 | O3 | C7 | 108.9° | 114.0° |
| O3 | N1 | HN1 | 109.0° | 120.0° |
| O1 | S1 | O2 | 114.8° | 123.2° |
| C2 | C3 | C4 | 123.8° | 120.0° |
| C3 | C2 | H2 | 121.7° | 120.0° |
| C2 | C3 | H3 | 118.1° | 120.0° |
| C3 | C4 | C5 | 117.5° | 120.0° |
| C4 | C3 | H3 | 118.1° | 120.0° |
| C3 | C4 | H4 | 121.2° | 120.0° |
| O3 | C7 | H7 | 109.5° | 109.5° |
| O3 | C7 | H7A | 109.5° | 109.5° |
| O3 | C7 | H7B | 109.5° | 109.5° |
| C4 | C5 | C6 | 122.9° | 120.0° |
| C5 | C4 | H4 | 121.3° | 120.0° |
| C4 | C5 | H5 | 118.6° | 120.0° |
| C6 | C5 | H5 | 118.6° | 120.0° |
| C5 | C6 | H6 | 121.0° | 120.0° |
| H7 | C7 | H7A | 109.5° | 109.4° |
| H7 | C7 | H7B | 109.5° | 109.4° |
| H7A | C7 | H7B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C1 | C2 | C6 | 179.9° | 179.8° |
| C1 | S1 | N1 | O1 | 120.2° | 113.5° |
| C1 | S1 | N1 | O2 | 116.9° | 113.5° |
| C1 | S1 | N1 | O3 | 94.7° | 65.0° |
| C1 | S1 | O1 | O2 | 123.6° | 123.0° |
| S1 | C1 | C2 | C3 | 179.8° | 180.0° |
| S1 | C1 | C6 | C5 | 179.8° | 179.8° |
| C1 | S1 | N1 | HN1 | 25.3° | 115.0° |
| S1 | C1 | C2 | H2 | 0.2° | 0.0° |
| S1 | C1 | C6 | H6 | 0.2° | 0.0° |
| C2 | C1 | S1 | N1 | 112.7° | 90.0° |
| C2 | C1 | S1 | O1 | 130.3° | 156.5° |
| C2 | C1 | S1 | O2 | 3.1° | 23.5° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.0° | 0.1° |
| C2 | C1 | C6 | C5 | 0.1° | 0.4° |
| C1 | C2 | C3 | H3 | 180.0° | 180.0° |
| C2 | C1 | C6 | H6 | 180.0° | 179.7° |
| C6 | C1 | S1 | N1 | 67.1° | 90.3° |
| C6 | C1 | S1 | O1 | 49.8° | 23.2° |
| C6 | C1 | S1 | O2 | 177.0° | 156.2° |
| C6 | C1 | C2 | C3 | 0.0° | 0.3° |
| C1 | C6 | C5 | C4 | 0.0° | 0.4° |
| C1 | C6 | C5 | H6 | 180.0° | 179.8° |
| C6 | C1 | C2 | H2 | 179.9° | 179.8° |
| C1 | C6 | C5 | H5 | 180.0° | 179.7° |
| S1 | N1 | O3 | HN1 | 120.0° | 180.0° |
| N1 | S1 | O1 | O2 | 117.6° | 122.9° |
| S1 | N1 | O3 | C7 | 113.6° | 180.0° |
| O3 | N1 | S1 | O1 | 25.6° | 48.5° |
| O3 | N1 | S1 | O2 | 148.5° | 178.6° |
| N1 | O3 | C7 | H7 | 180.0° | 60.0° |
| N1 | O3 | C7 | H7A | 60.0° | 59.9° |
| N1 | O3 | C7 | H7B | 60.0° | 180.0° |
| O1 | S1 | N1 | HN1 | 145.6° | 131.5° |
| O2 | S1 | N1 | HN1 | 91.5° | 1.5° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | H4 | 179.9° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.1° | 0.2° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C3 | C4 | C5 | H5 | 179.9° | 179.9° |
| C7 | O3 | N1 | HN1 | 6.4° | 0.0° |
| O3 | C7 | H7 | H7A | 120.0° | 120.0° |
| O3 | C7 | H7 | H7B | 120.0° | 120.1° |
| O3 | C7 | H7A | H7B | 120.0° | 120.1° |
| C4 | C5 | C6 | H5 | 180.0° | 179.8° |
| C5 | C4 | C3 | H3 | 179.9° | 180.0° |
| C4 | C5 | C6 | H6 | 180.0° | 179.8° |
| C6 | C5 | C4 | H4 | 179.9° | 179.9° |
| H2 | C2 | C3 | H3 | 0.0° | 0.0° |
| H3 | C3 | C4 | H4 | 0.1° | 0.1° |
| H4 | C4 | C5 | H5 | 0.1° | 0.0° |
| H5 | C5 | C6 | H6 | 0.0° | 0.1° |
| H7 | C7 | H7A | H7B | 120.0° | 119.9° |
