S0F
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C8 | sing | 1.51Å | 1.44Å | |
| C7 | C4 | sing | 1.51Å | 1.44Å | |
| C13 | C8 | doub | 1.38Å | 1.37Å | Aromatic |
| C13 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C14 | sing | 1.38Å | 1.36Å | Aromatic |
| C11 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C12 | doub | 1.38Å | 1.36Å | Aromatic |
| C9 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | BR1 | sing | 1.89Å | 1.96Å | |
| C5 | C4 | doub | 1.33Å | 1.36Å | Aromatic |
| C5 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| C4 | S3 | sing | 1.76Å | 1.73Å | Aromatic |
| N2 | C1 | doub | 1.30Å | 1.31Å | Aromatic |
| S3 | C1 | sing | 1.71Å | 1.74Å | Aromatic |
| C1 | N6 | sing | 1.39Å | 1.35Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| N6 | H8 | sing | 0.97Å | 1.00Å | |
| N6 | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C7 | C4 | 119.4° | 109.5° |
| C7 | C8 | C13 | 121.4° | 120.0° |
| C7 | C8 | C14 | 115.8° | 120.0° |
| C8 | C7 | H6 | 106.9° | 109.5° |
| C8 | C7 | H7 | 106.9° | 109.5° |
| C7 | C4 | C5 | 119.4° | 126.0° |
| C7 | C4 | S3 | 127.9° | 126.0° |
| C4 | C7 | H6 | 106.9° | 109.5° |
| C4 | C7 | H7 | 106.9° | 109.4° |
| C8 | C13 | C11 | 119.6° | 120.0° |
| C13 | C8 | C14 | 122.8° | 120.0° |
| C8 | C13 | H1 | 120.2° | 120.0° |
| C13 | C11 | C9 | 119.2° | 120.0° |
| C11 | C13 | H1 | 120.2° | 119.9° |
| C13 | C11 | H3 | 120.4° | 120.0° |
| C8 | C14 | C12 | 116.8° | 120.0° |
| C8 | C14 | H2 | 121.6° | 120.0° |
| C11 | C9 | C12 | 118.8° | 120.0° |
| C11 | C9 | BR1 | 121.8° | 120.0° |
| C9 | C11 | H3 | 120.4° | 120.0° |
| C14 | C12 | C9 | 122.8° | 120.0° |
| C12 | C14 | H2 | 121.6° | 120.0° |
| C14 | C12 | H4 | 118.6° | 120.0° |
| C12 | C9 | BR1 | 119.4° | 120.0° |
| C9 | C12 | H4 | 118.6° | 119.9° |
| C4 | C5 | N2 | 114.2° | 114.6° |
| C5 | C4 | S3 | 112.7° | 108.1° |
| C4 | C5 | H5 | 122.9° | 122.7° |
| C5 | N2 | C1 | 110.7° | 116.9° |
| N2 | C5 | H5 | 122.9° | 122.7° |
| C4 | S3 | C1 | 85.8° | 90.4° |
| N2 | C1 | S3 | 116.6° | 110.0° |
| N2 | C1 | N6 | 116.6° | 125.0° |
| S3 | C1 | N6 | 126.8° | 125.0° |
| C1 | N6 | H8 | 109.5° | 120.0° |
| C1 | N6 | H9 | 109.5° | 120.0° |
| H6 | C7 | H7 | 109.5° | 109.4° |
| H8 | N6 | H9 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C7 | C4 | H6 | 121.4° | 120.0° |
| C8 | C7 | C4 | H7 | 121.4° | 120.0° |
| C7 | C8 | C13 | C14 | 178.5° | 180.0° |
| C7 | C8 | C13 | C11 | 178.2° | 180.0° |
| C7 | C8 | C14 | C12 | 178.2° | 180.0° |
| C8 | C7 | C4 | C5 | 155.9° | 90.0° |
| C8 | C7 | C4 | S3 | 25.5° | 90.0° |
| C7 | C8 | C13 | H1 | 1.8° | 0.3° |
| C7 | C8 | C14 | H2 | 1.8° | 0.0° |
| C8 | C7 | H6 | H7 | 115.5° | 120.0° |
| C4 | C7 | C8 | C13 | 67.7° | 90.0° |
| C4 | C7 | C8 | C14 | 113.8° | 90.1° |
| C7 | C4 | C5 | S3 | 178.9° | 180.0° |
| C7 | C4 | C5 | N2 | 178.5° | 180.0° |
| C7 | C4 | S3 | C1 | 178.2° | 180.0° |
| C7 | C4 | C5 | H5 | 1.5° | 0.2° |
| C4 | C7 | H6 | H7 | 115.5° | 120.0° |
| C8 | C13 | C11 | H1 | 180.0° | 179.7° |
| C8 | C13 | C11 | C9 | 0.5° | 0.0° |
| C13 | C8 | C14 | C12 | 0.3° | 0.0° |
| C13 | C8 | C14 | H2 | 179.7° | 180.0° |
| C8 | C13 | C11 | H3 | 179.5° | 180.0° |
| C13 | C8 | C7 | H6 | 53.8° | 149.9° |
| C13 | C8 | C7 | H7 | 171.0° | 30.0° |
| C11 | C13 | C8 | C14 | 0.2° | 0.0° |
| C13 | C11 | C9 | H3 | 180.0° | 180.0° |
| C13 | C11 | C9 | C12 | 1.1° | 0.1° |
| C13 | C11 | C9 | BR1 | 178.9° | 179.9° |
| C8 | C14 | C12 | H2 | 180.0° | 180.0° |
| C8 | C14 | C12 | C9 | 0.4° | 0.1° |
| C14 | C8 | C13 | H1 | 179.8° | 179.7° |
| C8 | C14 | C12 | H4 | 179.6° | 179.9° |
| C14 | C8 | C7 | H6 | 124.8° | 30.0° |
| C14 | C8 | C7 | H7 | 7.6° | 150.0° |
| C11 | C9 | C12 | C14 | 1.1° | 0.1° |
| C11 | C9 | C12 | BR1 | 180.0° | 179.9° |
| C9 | C11 | C13 | H1 | 179.5° | 179.7° |
| C11 | C9 | C12 | H4 | 178.9° | 180.0° |
| C14 | C12 | C9 | H4 | 180.0° | 179.8° |
| C14 | C12 | C9 | BR1 | 178.9° | 180.0° |
| C9 | C12 | C14 | H2 | 179.6° | 179.9° |
| C12 | C9 | C11 | H3 | 178.8° | 179.9° |
| BR1 | C9 | C11 | H3 | 1.1° | 0.1° |
| BR1 | C9 | C12 | H4 | 1.1° | 0.2° |
| C4 | C5 | N2 | H5 | 180.0° | 179.8° |
| C4 | C5 | N2 | C1 | 0.1° | 0.0° |
| C5 | C4 | S3 | C1 | 0.5° | 0.0° |
| C5 | C4 | C7 | H6 | 34.5° | 30.0° |
| C5 | C4 | C7 | H7 | 82.8° | 150.0° |
| N2 | C5 | C4 | S3 | 0.4° | 0.0° |
| C5 | N2 | C1 | S3 | 0.6° | 0.0° |
| C5 | N2 | C1 | N6 | 179.6° | 180.0° |
| C4 | S3 | C1 | N2 | 0.6° | 0.0° |
| C4 | S3 | C1 | N6 | 179.5° | 180.0° |
| S3 | C4 | C5 | H5 | 179.7° | 179.7° |
| S3 | C4 | C7 | H6 | 146.9° | 150.0° |
| S3 | C4 | C7 | H7 | 95.9° | 30.0° |
| N2 | C1 | S3 | N6 | 179.8° | 180.0° |
| C1 | N2 | C5 | H5 | 179.9° | 179.7° |
| N2 | C1 | N6 | H8 | 0.0° | 0.1° |
| N2 | C1 | N6 | H9 | 120.0° | 179.9° |
| S3 | C1 | N6 | H8 | 179.9° | 180.0° |
| S3 | C1 | N6 | H9 | 60.2° | 0.0° |
| C1 | N6 | H8 | H9 | 120.0° | 180.0° |
| H1 | C13 | C11 | H3 | 0.5° | 0.3° |
| H2 | C14 | C12 | H4 | 0.4° | 0.1° |
