3TV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C13 | sing | 1.53Å | 1.52Å | |
| C13 | C12 | sing | 1.53Å | 1.54Å | |
| S11 | C12 | sing | 1.81Å | 1.85Å | |
| S11 | C8 | sing | 1.76Å | 1.81Å | |
| F18 | C7 | sing | 1.35Å | 1.36Å | |
| C8 | C7 | doub | 1.39Å | 1.37Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.42Å | Aromatic |
| F15 | C9 | sing | 1.35Å | 1.37Å | |
| C9 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | F17 | sing | 1.35Å | 1.35Å | |
| C6 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| C10 | C5 | sing | 1.39Å | 1.43Å | Aromatic |
| C10 | F16 | sing | 1.35Å | 1.34Å | |
| C5 | S1 | sing | 1.76Å | 1.81Å | |
| N2 | S1 | sing | 1.66Å | 1.67Å | |
| S1 | O4 | doub | 1.42Å | 1.48Å | |
| S1 | O3 | doub | 1.42Å | 1.49Å | |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C13 | C12 | 108.2° | 109.5° |
| C14 | C13 | H3 | 109.8° | 109.5° |
| C14 | C13 | H4 | 109.8° | 109.5° |
| C13 | C14 | H5 | 109.5° | 109.5° |
| C13 | C14 | H6 | 109.5° | 109.4° |
| C13 | C14 | H7 | 109.5° | 109.5° |
| C13 | C12 | S11 | 110.8° | 109.4° |
| C13 | C12 | H1 | 109.1° | 109.5° |
| C13 | C12 | H2 | 109.1° | 109.4° |
| C12 | C13 | H3 | 109.8° | 109.5° |
| C12 | C13 | H4 | 109.8° | 109.4° |
| C12 | S11 | C8 | 98.5° | 103.0° |
| S11 | C12 | H1 | 109.1° | 109.5° |
| S11 | C12 | H2 | 109.1° | 109.5° |
| S11 | C8 | C7 | 119.6° | 120.1° |
| S11 | C8 | C9 | 119.5° | 120.1° |
| F18 | C7 | C8 | 121.2° | 120.0° |
| F18 | C7 | C6 | 119.1° | 120.0° |
| C7 | C8 | C9 | 120.9° | 119.8° |
| C8 | C7 | C6 | 119.7° | 119.9° |
| C8 | C9 | F15 | 123.4° | 120.0° |
| C8 | C9 | C10 | 119.4° | 120.0° |
| C7 | C6 | F17 | 117.6° | 120.0° |
| C7 | C6 | C5 | 121.7° | 120.1° |
| F15 | C9 | C10 | 117.2° | 120.0° |
| C9 | C10 | C5 | 121.1° | 120.0° |
| C9 | C10 | F16 | 117.6° | 120.0° |
| F17 | C6 | C5 | 120.7° | 119.9° |
| C6 | C5 | C10 | 117.1° | 120.1° |
| C6 | C5 | S1 | 118.1° | 120.0° |
| C5 | C10 | F16 | 121.3° | 120.0° |
| C10 | C5 | S1 | 124.8° | 119.9° |
| C5 | S1 | N2 | 104.6° | 107.2° |
| C5 | S1 | O4 | 105.1° | 106.4° |
| C5 | S1 | O3 | 103.7° | 106.4° |
| N2 | S1 | O4 | 116.3° | 106.4° |
| N2 | S1 | O3 | 104.3° | 106.4° |
| S1 | N2 | H8 | 109.5° | 120.0° |
| S1 | N2 | H9 | 109.5° | 120.0° |
| O4 | S1 | O3 | 121.0° | 123.2° |
| H1 | C12 | H2 | 109.5° | 109.5° |
| H3 | C13 | H4 | 109.5° | 109.5° |
| H5 | C14 | H6 | 109.4° | 109.4° |
| H5 | C14 | H7 | 109.5° | 109.5° |
| H6 | C14 | H7 | 109.5° | 109.5° |
| H8 | N2 | H9 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C13 | C12 | H3 | 119.8° | 120.0° |
| C14 | C13 | C12 | H4 | 119.8° | 119.9° |
| C14 | C13 | C12 | S11 | 70.5° | 180.0° |
| C14 | C13 | C12 | H1 | 49.6° | 60.0° |
| C14 | C13 | C12 | H2 | 169.3° | 60.0° |
| C14 | C13 | H3 | H4 | 120.6° | 120.0° |
| C13 | C14 | H5 | H6 | 120.0° | 119.9° |
| C13 | C14 | H5 | H7 | 120.0° | 120.0° |
| C13 | C14 | H6 | H7 | 120.0° | 120.0° |
| C13 | C12 | S11 | H1 | 120.2° | 120.0° |
| C13 | C12 | S11 | H2 | 120.2° | 120.0° |
| C13 | C12 | S11 | C8 | 171.2° | 180.0° |
| C13 | C12 | H1 | H2 | 119.4° | 120.0° |
| C12 | C13 | H3 | H4 | 120.6° | 120.0° |
| C12 | C13 | C14 | H5 | 180.0° | 60.0° |
| C12 | C13 | C14 | H6 | 60.0° | 60.0° |
| C12 | C13 | C14 | H7 | 60.0° | 180.0° |
| C12 | S11 | C8 | C7 | 129.9° | 90.0° |
| C12 | S11 | C8 | C9 | 52.6° | 90.0° |
| S11 | C12 | H1 | H2 | 119.4° | 120.0° |
| S11 | C12 | C13 | H3 | 169.7° | 60.0° |
| S11 | C12 | C13 | H4 | 49.3° | 60.0° |
| S11 | C8 | C7 | F18 | 1.9° | 0.1° |
| S11 | C8 | C7 | C9 | 177.5° | 180.0° |
| S11 | C8 | C7 | C6 | 179.5° | 179.8° |
| S11 | C8 | C9 | F15 | 0.7° | 0.0° |
| S11 | C8 | C9 | C10 | 179.8° | 180.0° |
| C8 | S11 | C12 | H1 | 51.0° | 60.0° |
| C8 | S11 | C12 | H2 | 68.6° | 60.0° |
| F18 | C7 | C8 | C6 | 177.6° | 179.7° |
| F18 | C7 | C8 | C9 | 179.4° | 180.0° |
| F18 | C7 | C6 | F17 | 0.2° | 0.0° |
| F18 | C7 | C6 | C5 | 177.9° | 179.9° |
| C7 | C8 | C9 | F15 | 176.8° | 180.0° |
| C7 | C8 | C9 | C10 | 2.3° | 0.0° |
| C8 | C7 | C6 | F17 | 177.9° | 179.7° |
| C8 | C7 | C6 | C5 | 0.3° | 0.2° |
| C9 | C8 | C7 | C6 | 3.0° | 0.3° |
| C8 | C9 | F15 | C10 | 179.1° | 180.0° |
| C8 | C9 | C10 | C5 | 1.1° | 0.2° |
| C8 | C9 | C10 | F16 | 178.8° | 180.0° |
| C7 | C6 | F17 | C5 | 178.2° | 180.0° |
| C7 | C6 | C5 | C10 | 2.9° | 0.0° |
| C7 | C6 | C5 | S1 | 178.0° | 180.0° |
| F15 | C9 | C10 | C5 | 179.8° | 179.8° |
| F15 | C9 | C10 | F16 | 2.0° | 0.0° |
| C9 | C10 | C5 | C6 | 3.6° | 0.3° |
| C9 | C10 | C5 | F16 | 177.7° | 179.8° |
| C9 | C10 | C5 | S1 | 177.4° | 179.8° |
| F17 | C6 | C5 | C10 | 179.0° | 180.0° |
| F17 | C6 | C5 | S1 | 0.1° | 0.1° |
| C6 | C5 | C10 | S1 | 179.0° | 179.9° |
| C6 | C5 | C10 | F16 | 178.7° | 179.9° |
| C6 | C5 | S1 | N2 | 60.7° | 90.0° |
| C6 | C5 | S1 | O4 | 62.2° | 23.5° |
| C6 | C5 | S1 | O3 | 169.8° | 156.4° |
| C10 | C5 | S1 | N2 | 118.3° | 90.0° |
| C10 | C5 | S1 | O4 | 118.8° | 156.5° |
| C10 | C5 | S1 | O3 | 9.2° | 23.5° |
| F16 | C10 | C5 | S1 | 0.3° | 0.0° |
| C5 | S1 | N2 | O4 | 115.3° | 113.5° |
| C5 | S1 | N2 | O3 | 108.6° | 113.5° |
| C5 | S1 | O4 | O3 | 116.7° | 123.0° |
| C5 | S1 | N2 | H8 | 180.0° | 0.0° |
| C5 | S1 | N2 | H9 | 60.0° | 180.0° |
| N2 | S1 | O4 | O3 | 128.3° | 123.0° |
| S1 | N2 | H8 | H9 | 120.0° | 180.0° |
| O4 | S1 | N2 | H8 | 64.7° | 113.5° |
| O4 | S1 | N2 | H9 | 175.3° | 66.5° |
| O3 | S1 | N2 | H8 | 71.3° | 113.5° |
| O3 | S1 | N2 | H9 | 48.7° | 66.5° |
| H1 | C12 | C13 | H3 | 70.2° | 180.0° |
| H1 | C12 | C13 | H4 | 169.4° | 60.0° |
| H2 | C12 | C13 | H3 | 49.5° | 60.0° |
| H2 | C12 | C13 | H4 | 70.9° | 180.0° |
| H3 | C13 | C14 | H5 | 60.2° | 180.0° |
| H3 | C13 | C14 | H6 | 59.8° | 60.1° |
| H3 | C13 | C14 | H7 | 179.8° | 60.0° |
| H4 | C13 | C14 | H5 | 60.2° | 60.0° |
| H4 | C13 | C14 | H6 | 179.8° | 179.9° |
| H4 | C13 | C14 | H7 | 59.8° | 60.1° |
| H5 | C14 | H6 | H7 | 120.0° | 120.0° |
