S9S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F | C6 | sing | 1.35Å | 1.35Å | |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.44Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C8 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.52Å | |
| C2 | C1 | sing | 1.53Å | 1.50Å | |
| C1 | N | sing | 1.46Å | 1.48Å | |
| N | S | sing | 1.66Å | 1.65Å | |
| O | S | doub | 1.42Å | 1.43Å | |
| C | S | sing | 1.81Å | 1.70Å | |
| S | O1 | doub | 1.42Å | 1.43Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| N | H5 | sing | 0.97Å | 1.00Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F | C6 | C7 | 117.2° | 120.0° |
| F | C6 | C5 | 122.8° | 120.0° |
| C7 | C6 | C5 | 119.9° | 120.0° |
| C6 | C7 | C8 | 118.9° | 120.0° |
| C6 | C7 | H3 | 120.5° | 120.0° |
| C6 | C5 | C4 | 118.8° | 120.0° |
| C6 | C5 | H2 | 120.6° | 120.1° |
| C7 | C8 | C3 | 123.1° | 120.0° |
| C8 | C7 | H3 | 120.6° | 120.0° |
| C7 | C8 | H4 | 118.4° | 120.0° |
| C5 | C4 | C3 | 119.6° | 120.0° |
| C5 | C4 | H1 | 120.2° | 120.0° |
| C4 | C5 | H2 | 120.6° | 120.0° |
| C8 | C3 | C4 | 119.7° | 120.1° |
| C8 | C3 | C2 | 119.0° | 120.0° |
| C3 | C8 | H4 | 118.5° | 120.0° |
| C4 | C3 | C2 | 121.4° | 120.0° |
| C3 | C4 | H1 | 120.2° | 120.0° |
| C3 | C2 | C1 | 110.7° | 109.5° |
| C3 | C2 | H11 | 109.1° | 109.5° |
| C3 | C2 | H12 | 109.2° | 109.5° |
| C2 | C1 | N | 112.6° | 109.5° |
| C2 | C1 | H9 | 108.7° | 109.5° |
| C2 | C1 | H10 | 108.7° | 109.5° |
| C1 | C2 | H11 | 109.2° | 109.5° |
| C1 | C2 | H12 | 109.2° | 109.5° |
| C1 | N | S | 122.7° | 120.0° |
| C1 | N | H5 | 106.1° | 120.0° |
| N | C1 | H9 | 108.7° | 109.4° |
| N | C1 | H10 | 108.7° | 109.4° |
| N | S | O | 104.8° | 104.3° |
| N | S | C | 108.3° | 104.5° |
| N | S | O1 | 107.3° | 104.3° |
| S | N | H5 | 106.1° | 120.0° |
| O | S | C | 109.7° | 110.6° |
| O | S | O1 | 117.2° | 121.0° |
| C | S | O1 | 109.2° | 110.5° |
| S | C | H6 | 109.5° | 109.4° |
| S | C | H7 | 109.5° | 109.5° |
| S | C | H8 | 109.4° | 109.5° |
| H6 | C | H7 | 109.5° | 109.5° |
| H6 | C | H8 | 109.5° | 109.5° |
| H7 | C | H8 | 109.5° | 109.5° |
| H9 | C1 | H10 | 109.5° | 109.5° |
| H11 | C2 | H12 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F | C6 | C7 | C5 | 177.0° | 179.9° |
| F | C6 | C7 | C8 | 175.9° | 180.0° |
| F | C6 | C5 | C4 | 175.3° | 180.0° |
| F | C6 | C5 | H2 | 4.8° | 0.1° |
| F | C6 | C7 | H3 | 4.1° | 0.0° |
| C6 | C7 | C8 | H3 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 1.5° | 0.1° |
| C6 | C7 | C8 | C3 | 0.4° | 0.0° |
| C7 | C6 | C5 | H2 | 178.5° | 180.0° |
| C6 | C7 | C8 | H4 | 179.6° | 180.0° |
| C5 | C6 | C7 | C8 | 1.1° | 0.0° |
| C6 | C5 | C4 | H2 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 0.6° | 0.0° |
| C6 | C5 | C4 | H1 | 179.4° | 179.7° |
| C5 | C6 | C7 | H3 | 179.0° | 180.0° |
| C7 | C8 | C3 | H4 | 180.0° | 180.0° |
| C7 | C8 | C3 | C4 | 1.3° | 0.0° |
| C7 | C8 | C3 | C2 | 177.4° | 179.7° |
| C5 | C4 | C3 | C8 | 0.8° | 0.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C5 | C4 | C3 | C2 | 178.0° | 179.7° |
| C8 | C3 | C4 | C2 | 178.7° | 179.7° |
| C8 | C3 | C2 | C1 | 94.8° | 90.3° |
| C8 | C3 | C4 | H1 | 179.2° | 179.7° |
| C3 | C8 | C7 | H3 | 179.6° | 180.0° |
| C8 | C3 | C2 | H11 | 145.0° | 149.7° |
| C8 | C3 | C2 | H12 | 25.3° | 29.7° |
| C4 | C3 | C2 | C1 | 83.9° | 90.0° |
| C3 | C4 | C5 | H2 | 179.4° | 180.0° |
| C4 | C3 | C8 | H4 | 178.7° | 180.0° |
| C4 | C3 | C2 | H11 | 36.3° | 30.0° |
| C4 | C3 | C2 | H12 | 155.9° | 150.0° |
| C3 | C2 | C1 | H11 | 120.2° | 120.0° |
| C3 | C2 | C1 | H12 | 120.2° | 120.0° |
| C3 | C2 | C1 | N | 177.2° | 180.0° |
| C2 | C3 | C4 | H1 | 2.0° | 0.0° |
| C2 | C3 | C8 | H4 | 2.6° | 0.3° |
| C3 | C2 | C1 | H9 | 62.4° | 60.0° |
| C3 | C2 | C1 | H10 | 56.7° | 60.0° |
| C3 | C2 | H11 | H12 | 119.5° | 120.0° |
| C2 | C1 | N | H9 | 120.5° | 120.0° |
| C2 | C1 | N | H10 | 120.5° | 120.0° |
| C2 | C1 | N | S | 134.2° | 165.0° |
| C2 | C1 | N | H5 | 104.0° | 15.0° |
| C2 | C1 | H9 | H10 | 118.6° | 120.0° |
| C1 | C2 | H11 | H12 | 119.4° | 119.9° |
| C1 | N | S | H5 | 121.8° | 180.0° |
| C1 | N | S | O | 58.5° | 178.9° |
| C1 | N | S | C | 58.6° | 65.0° |
| C1 | N | S | O1 | 176.3° | 51.1° |
| N | C1 | H9 | H10 | 118.6° | 119.9° |
| N | C1 | C2 | H11 | 57.0° | 59.9° |
| N | C1 | C2 | H12 | 62.6° | 60.0° |
| N | S | O | C | 116.1° | 111.8° |
| N | S | O | O1 | 118.8° | 116.7° |
| N | S | C | O1 | 116.5° | 111.6° |
| N | S | C | H6 | 180.0° | 60.0° |
| N | S | C | H7 | 60.0° | 180.0° |
| N | S | C | H8 | 60.0° | 59.9° |
| S | N | C1 | H9 | 13.7° | 75.0° |
| S | N | C1 | H10 | 105.4° | 45.0° |
| O | S | C | O1 | 129.6° | 136.7° |
| O | S | N | H5 | 179.7° | 1.1° |
| O | S | C | H6 | 66.1° | 51.7° |
| O | S | C | H7 | 53.9° | 68.3° |
| O | S | C | H8 | 173.9° | 171.6° |
| C | S | N | H5 | 63.2° | 115.0° |
| S | C | H6 | H7 | 120.0° | 120.0° |
| S | C | H6 | H8 | 120.0° | 120.0° |
| S | C | H7 | H8 | 120.0° | 120.0° |
| O1 | S | N | H5 | 54.5° | 128.9° |
| O1 | S | C | H6 | 63.5° | 171.6° |
| O1 | S | C | H7 | 176.5° | 68.4° |
| O1 | S | C | H8 | 56.5° | 51.7° |
| H1 | C4 | C5 | H2 | 0.6° | 0.4° |
| H3 | C7 | C8 | H4 | 0.4° | 0.0° |
| H5 | N | C1 | H9 | 135.5° | 105.0° |
| H5 | N | C1 | H10 | 16.5° | 135.0° |
| H6 | C | H7 | H8 | 120.0° | 120.0° |
| H9 | C1 | C2 | H11 | 177.5° | 179.9° |
| H9 | C1 | C2 | H12 | 57.8° | 60.0° |
| H10 | C1 | C2 | H11 | 63.4° | 60.0° |
| H10 | C1 | C2 | H12 | 176.9° | 180.0° |
