B4S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F3 | C3 | sing | 1.40Å | 1.34Å | |
| F1 | C1 | sing | 1.35Å | 1.32Å | |
| F2 | C3 | sing | 1.40Å | 1.34Å | |
| C1 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.47Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.50Å | |
| C3 | F4 | sing | 1.40Å | 1.36Å | |
| C13 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C2 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| N | S | sing | 1.66Å | 1.60Å | |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.48Å | 1.48Å | |
| C6 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | S | sing | 1.76Å | 1.62Å | |
| C10 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| O2 | S | doub | 1.42Å | 1.44Å | |
| S | O1 | doub | 1.42Å | 1.45Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| N | H2 | sing | 0.97Å | 1.00Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| C4 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F3 | C3 | F2 | 110.6° | 109.5° |
| F3 | C3 | C2 | 106.5° | 109.5° |
| F3 | C3 | F4 | 109.5° | 109.4° |
| F1 | C1 | C13 | 123.6° | 120.0° |
| F1 | C1 | C2 | 114.7° | 120.0° |
| F2 | C3 | C2 | 109.5° | 109.5° |
| F2 | C3 | F4 | 113.9° | 109.5° |
| C13 | C1 | C2 | 121.7° | 120.1° |
| C1 | C13 | C6 | 116.6° | 119.9° |
| C1 | C13 | H7 | 121.7° | 120.1° |
| C1 | C2 | C3 | 114.4° | 119.9° |
| C1 | C2 | C4 | 120.2° | 120.2° |
| C2 | C3 | F4 | 106.5° | 109.5° |
| C3 | C2 | C4 | 125.4° | 119.9° |
| C13 | C6 | C7 | 119.0° | 120.1° |
| C13 | C6 | C5 | 121.8° | 119.8° |
| C6 | C13 | H7 | 121.7° | 120.0° |
| C2 | C4 | C5 | 117.5° | 120.2° |
| C2 | C4 | H9 | 121.3° | 119.9° |
| N | S | C10 | 108.9° | 107.2° |
| N | S | O2 | 108.1° | 106.4° |
| N | S | O1 | 110.5° | 106.4° |
| S | N | H1 | 109.5° | 120.0° |
| S | N | H2 | 109.5° | 120.0° |
| C11 | C12 | C7 | 119.9° | 119.9° |
| C12 | C11 | C10 | 121.2° | 120.1° |
| C12 | C11 | H5 | 119.4° | 119.9° |
| C11 | C12 | H6 | 120.1° | 120.1° |
| C12 | C7 | C6 | 120.0° | 120.1° |
| C12 | C7 | C8 | 119.6° | 119.7° |
| C7 | C12 | H6 | 120.1° | 120.1° |
| C7 | C6 | C5 | 119.2° | 120.1° |
| C6 | C7 | C8 | 120.4° | 120.1° |
| C6 | C5 | C4 | 122.3° | 119.9° |
| C6 | C5 | H8 | 118.9° | 120.0° |
| C4 | C5 | H8 | 118.9° | 120.1° |
| C5 | C4 | H9 | 121.3° | 119.9° |
| C11 | C10 | S | 120.0° | 119.9° |
| C11 | C10 | C9 | 118.6° | 120.3° |
| C10 | C11 | H5 | 119.4° | 119.9° |
| C7 | C8 | C9 | 120.2° | 119.9° |
| C7 | C8 | H4 | 119.9° | 120.0° |
| S | C10 | C9 | 121.4° | 119.9° |
| C10 | S | O2 | 110.2° | 106.4° |
| C10 | S | O1 | 110.8° | 106.4° |
| C10 | C9 | C8 | 120.5° | 120.1° |
| C10 | C9 | H3 | 119.8° | 119.9° |
| C8 | C9 | H3 | 119.7° | 120.0° |
| C9 | C8 | H4 | 119.9° | 120.0° |
| O2 | S | O1 | 108.2° | 123.1° |
| H1 | N | H2 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F3 | C3 | F2 | C2 | 117.0° | 120.0° |
| F3 | C3 | F2 | F4 | 123.8° | 119.9° |
| F3 | C3 | C2 | C1 | 42.3° | 60.0° |
| F3 | C3 | C2 | F4 | 116.8° | 119.9° |
| F3 | C3 | C2 | C4 | 138.3° | 119.8° |
| F1 | C1 | C13 | C2 | 179.2° | 180.0° |
| F1 | C1 | C2 | C3 | 0.6° | 0.0° |
| F1 | C1 | C13 | C6 | 179.3° | 180.0° |
| F1 | C1 | C2 | C4 | 179.9° | 179.8° |
| F1 | C1 | C13 | H7 | 0.7° | 0.0° |
| F2 | C3 | C2 | C1 | 161.8° | 60.0° |
| F2 | C3 | C2 | F4 | 123.6° | 120.1° |
| F2 | C3 | C2 | C4 | 18.8° | 120.2° |
| C13 | C1 | C2 | C3 | 178.6° | 180.0° |
| C1 | C13 | C6 | H7 | 180.0° | 179.9° |
| C13 | C1 | C2 | C4 | 0.8° | 0.2° |
| C1 | C13 | C6 | C7 | 178.6° | 180.0° |
| C1 | C13 | C6 | C5 | 0.7° | 0.3° |
| C1 | C2 | C3 | C4 | 179.4° | 179.8° |
| C1 | C2 | C3 | F4 | 74.6° | 180.0° |
| C2 | C1 | C13 | C6 | 0.1° | 0.0° |
| C1 | C2 | C4 | C5 | 0.7° | 0.2° |
| C2 | C1 | C13 | H7 | 179.9° | 180.0° |
| C1 | C2 | C4 | H9 | 179.3° | 179.7° |
| C3 | C2 | C4 | C5 | 178.7° | 180.0° |
| C3 | C2 | C4 | H9 | 1.3° | 0.0° |
| F4 | C3 | C2 | C4 | 104.8° | 0.2° |
| C13 | C6 | C7 | C12 | 143.7° | 0.4° |
| C13 | C6 | C7 | C5 | 177.9° | 179.6° |
| C13 | C6 | C5 | C4 | 0.9° | 0.3° |
| C13 | C6 | C7 | C8 | 35.0° | 180.0° |
| C13 | C6 | C5 | H8 | 179.2° | 179.7° |
| C2 | C4 | C5 | C6 | 0.1° | 0.0° |
| C2 | C4 | C5 | H9 | 180.0° | 180.0° |
| C2 | C4 | C5 | H8 | 179.9° | 180.0° |
| N | S | C10 | C11 | 38.2° | 90.3° |
| N | S | C10 | O2 | 118.5° | 113.5° |
| N | S | C10 | O1 | 121.8° | 113.6° |
| N | S | C10 | C9 | 142.0° | 90.0° |
| N | S | O2 | O1 | 119.7° | 122.9° |
| S | N | H1 | H2 | 120.0° | 180.0° |
| C11 | C12 | C7 | H6 | 180.0° | 179.9° |
| C11 | C12 | C7 | C6 | 179.5° | 180.0° |
| C12 | C11 | C10 | H5 | 180.0° | 179.9° |
| C11 | C12 | C7 | C8 | 0.8° | 0.4° |
| C12 | C11 | C10 | S | 179.7° | 179.9° |
| C12 | C11 | C10 | C9 | 0.5° | 0.2° |
| C12 | C7 | C6 | C8 | 178.8° | 179.6° |
| C12 | C7 | C6 | C5 | 34.2° | 180.0° |
| C7 | C12 | C11 | C10 | 0.4° | 0.1° |
| C12 | C7 | C8 | C9 | 1.1° | 0.3° |
| C12 | C7 | C8 | H4 | 178.9° | 179.7° |
| C7 | C12 | C11 | H5 | 179.6° | 179.9° |
| C7 | C6 | C5 | C4 | 178.7° | 180.0° |
| C6 | C7 | C8 | C9 | 179.9° | 179.9° |
| C6 | C7 | C8 | H4 | 0.1° | 0.0° |
| C6 | C7 | C12 | H6 | 0.5° | 0.1° |
| C7 | C6 | C13 | H7 | 1.4° | 0.1° |
| C7 | C6 | C5 | H8 | 1.3° | 0.1° |
| C6 | C5 | C4 | H8 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 147.0° | 0.4° |
| C5 | C6 | C13 | H7 | 179.3° | 179.7° |
| C6 | C5 | C4 | H9 | 179.9° | 180.0° |
| C11 | C10 | S | C9 | 179.8° | 179.7° |
| C11 | C10 | C9 | C8 | 0.8° | 0.3° |
| C11 | C10 | S | O2 | 156.6° | 156.2° |
| C11 | C10 | S | O1 | 83.6° | 23.3° |
| C11 | C10 | C9 | H3 | 179.2° | 179.8° |
| C10 | C11 | C12 | H6 | 179.6° | 180.0° |
| C7 | C8 | C9 | C10 | 1.2° | 0.1° |
| C7 | C8 | C9 | H4 | 180.0° | 180.0° |
| C7 | C8 | C9 | H3 | 178.8° | 180.0° |
| C8 | C7 | C12 | H6 | 179.2° | 179.7° |
| S | C10 | C9 | C8 | 179.4° | 180.0° |
| C10 | S | O2 | O1 | 121.3° | 123.0° |
| C10 | S | N | H1 | 180.0° | 0.0° |
| C10 | S | N | H2 | 60.0° | 180.0° |
| S | C10 | C9 | H3 | 0.6° | 0.0° |
| S | C10 | C11 | H5 | 0.3° | 0.0° |
| C10 | C9 | C8 | H3 | 180.0° | 179.9° |
| C9 | C10 | S | O2 | 23.6° | 23.5° |
| C9 | C10 | S | O1 | 96.2° | 156.4° |
| C10 | C9 | C8 | H4 | 178.8° | 180.0° |
| C9 | C10 | C11 | H5 | 179.6° | 179.8° |
| O2 | S | N | H1 | 60.2° | 113.5° |
| O2 | S | N | H2 | 179.8° | 66.5° |
| O1 | S | N | H1 | 58.1° | 113.6° |
| O1 | S | N | H2 | 61.9° | 66.4° |
| H3 | C9 | C8 | H4 | 1.2° | 0.1° |
| H5 | C11 | C12 | H6 | 0.4° | 0.0° |
| H8 | C5 | C4 | H9 | 0.1° | 0.0° |
