R8Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C17 | sing | 1.53Å | 1.53Å | |
| C17 | C16 | sing | 1.53Å | 1.54Å | |
| C16 | S15 | sing | 1.81Å | 1.84Å | |
| F13 | C3 | sing | 1.35Å | 1.39Å | |
| C3 | C2 | doub | 1.39Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.45Å | Aromatic |
| F11 | C2 | sing | 1.35Å | 1.35Å | |
| S15 | C4 | sing | 1.76Å | 1.86Å | |
| C2 | C1 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.42Å | Aromatic |
| O8 | S7 | doub | 1.42Å | 1.53Å | |
| C1 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | S7 | sing | 1.76Å | 1.81Å | |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | F14 | sing | 1.35Å | 1.35Å | |
| C6 | F12 | sing | 1.35Å | 1.37Å | |
| S7 | N9 | sing | 1.66Å | 1.69Å | |
| S7 | O10 | doub | 1.42Å | 1.60Å | |
| N9 | C19 | sing | 1.47Å | 1.51Å | |
| C16 | H1 | sing | 1.09Å | 1.10Å | |
| C16 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C18 | H5 | sing | 1.09Å | 1.10Å | |
| C18 | H6 | sing | 1.09Å | 1.10Å | |
| C18 | H7 | sing | 1.09Å | 1.10Å | |
| N9 | H8 | sing | 0.97Å | 1.00Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C17 | C16 | 111.1° | 109.5° |
| C18 | C17 | H3 | 109.0° | 109.5° |
| C18 | C17 | H4 | 109.0° | 109.5° |
| C17 | C18 | H5 | 109.5° | 109.5° |
| C17 | C18 | H6 | 109.5° | 109.5° |
| C17 | C18 | H7 | 109.5° | 109.5° |
| C17 | C16 | S15 | 110.7° | 109.5° |
| C17 | C16 | H1 | 109.2° | 109.5° |
| C17 | C16 | H2 | 109.2° | 109.4° |
| C16 | C17 | H3 | 109.0° | 109.5° |
| C16 | C17 | H4 | 109.1° | 109.5° |
| C16 | S15 | C4 | 112.6° | 103.0° |
| S15 | C16 | H1 | 109.2° | 109.5° |
| S15 | C16 | H2 | 109.2° | 109.5° |
| F13 | C3 | C2 | 118.1° | 120.1° |
| F13 | C3 | C4 | 123.7° | 120.0° |
| C2 | C3 | C4 | 118.2° | 119.9° |
| C3 | C2 | F11 | 119.8° | 119.9° |
| C3 | C2 | C1 | 123.2° | 120.1° |
| C3 | C4 | S15 | 127.7° | 120.0° |
| C3 | C4 | C5 | 116.1° | 119.9° |
| F11 | C2 | C1 | 117.0° | 120.0° |
| S15 | C4 | C5 | 116.1° | 120.0° |
| C2 | C1 | C6 | 118.6° | 120.1° |
| C2 | C1 | S7 | 122.1° | 119.9° |
| C4 | C5 | C6 | 124.3° | 119.9° |
| C4 | C5 | F14 | 122.7° | 120.1° |
| O8 | S7 | C1 | 101.0° | 106.4° |
| O8 | S7 | N9 | 112.1° | 106.3° |
| O8 | S7 | O10 | 114.7° | 123.2° |
| C6 | C1 | S7 | 119.3° | 119.9° |
| C1 | C6 | C5 | 119.5° | 120.1° |
| C1 | C6 | F12 | 120.2° | 120.0° |
| C1 | S7 | N9 | 111.9° | 107.2° |
| C1 | S7 | O10 | 107.7° | 106.4° |
| C6 | C5 | F14 | 112.9° | 120.0° |
| C5 | C6 | F12 | 120.3° | 120.0° |
| N9 | S7 | O10 | 109.3° | 106.4° |
| S7 | N9 | C19 | 102.7° | 120.0° |
| S7 | N9 | H8 | 111.1° | 120.0° |
| C19 | N9 | H8 | 111.1° | 120.0° |
| N9 | C19 | H9 | 109.5° | 109.4° |
| N9 | C19 | H10 | 109.5° | 109.4° |
| N9 | C19 | H11 | 109.4° | 109.5° |
| H1 | C16 | H2 | 109.5° | 109.5° |
| H3 | C17 | H4 | 109.5° | 109.5° |
| H5 | C18 | H6 | 109.5° | 109.5° |
| H5 | C18 | H7 | 109.5° | 109.4° |
| H6 | C18 | H7 | 109.5° | 109.5° |
| H9 | C19 | H10 | 109.5° | 109.5° |
| H9 | C19 | H11 | 109.4° | 109.5° |
| H10 | C19 | H11 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C17 | C16 | H3 | 120.2° | 120.0° |
| C18 | C17 | C16 | H4 | 120.3° | 120.0° |
| C18 | C17 | C16 | S15 | 138.3° | 180.0° |
| C18 | C17 | C16 | H1 | 101.5° | 60.0° |
| C18 | C17 | C16 | H2 | 18.1° | 60.0° |
| C18 | C17 | H3 | H4 | 119.2° | 120.0° |
| C17 | C18 | H5 | H6 | 120.0° | 120.0° |
| C17 | C18 | H5 | H7 | 120.0° | 120.0° |
| C17 | C18 | H6 | H7 | 120.0° | 120.1° |
| C17 | C16 | S15 | H1 | 120.2° | 120.0° |
| C17 | C16 | S15 | H2 | 120.2° | 120.0° |
| C17 | C16 | S15 | C4 | 178.0° | 180.0° |
| C17 | C16 | H1 | H2 | 119.5° | 119.9° |
| C16 | C17 | H3 | H4 | 119.3° | 120.0° |
| C16 | C17 | C18 | H5 | 180.0° | 60.0° |
| C16 | C17 | C18 | H6 | 60.0° | 60.0° |
| C16 | C17 | C18 | H7 | 60.0° | 180.0° |
| C16 | S15 | C4 | C3 | 25.1° | 90.0° |
| C16 | S15 | C4 | C5 | 157.5° | 90.0° |
| S15 | C16 | H1 | H2 | 119.4° | 120.0° |
| S15 | C16 | C17 | H3 | 18.1° | 60.0° |
| S15 | C16 | C17 | H4 | 101.4° | 60.0° |
| F13 | C3 | C2 | C4 | 178.5° | 180.0° |
| F13 | C3 | C2 | F11 | 0.9° | 0.0° |
| F13 | C3 | C4 | S15 | 3.1° | 0.0° |
| F13 | C3 | C2 | C1 | 179.0° | 179.9° |
| F13 | C3 | C4 | C5 | 179.5° | 180.0° |
| C3 | C2 | F11 | C1 | 178.2° | 180.0° |
| C2 | C3 | C4 | S15 | 178.5° | 180.0° |
| C2 | C3 | C4 | C5 | 1.1° | 0.0° |
| C3 | C2 | C1 | C6 | 2.0° | 0.0° |
| C3 | C2 | C1 | S7 | 177.9° | 179.7° |
| C4 | C3 | C2 | F11 | 177.6° | 180.0° |
| C3 | C4 | S15 | C5 | 177.4° | 180.0° |
| C4 | C3 | C2 | C1 | 0.5° | 0.0° |
| C3 | C4 | C5 | C6 | 0.7° | 0.0° |
| C3 | C4 | C5 | F14 | 177.6° | 180.0° |
| F11 | C2 | C1 | C6 | 179.9° | 180.0° |
| F11 | C2 | C1 | S7 | 0.2° | 0.3° |
| S15 | C4 | C5 | C6 | 177.0° | 180.0° |
| S15 | C4 | C5 | F14 | 0.1° | 0.0° |
| C4 | S15 | C16 | H1 | 57.8° | 60.0° |
| C4 | S15 | C16 | H2 | 61.8° | 60.0° |
| C2 | C1 | S7 | O8 | 0.3° | 23.8° |
| C2 | C1 | C6 | S7 | 179.9° | 179.7° |
| C2 | C1 | C6 | C5 | 3.7° | 0.0° |
| C2 | C1 | C6 | F12 | 178.0° | 179.7° |
| C2 | C1 | S7 | N9 | 119.1° | 89.7° |
| C2 | C1 | S7 | O10 | 120.9° | 156.7° |
| C4 | C5 | C6 | C1 | 3.2° | 0.0° |
| C4 | C5 | C6 | F14 | 177.2° | 180.0° |
| C4 | C5 | C6 | F12 | 178.5° | 179.7° |
| O8 | S7 | C1 | C6 | 179.6° | 156.5° |
| O8 | S7 | C1 | N9 | 119.4° | 113.5° |
| O8 | S7 | C1 | O10 | 120.6° | 132.9° |
| O8 | S7 | N9 | O10 | 128.3° | 132.9° |
| O8 | S7 | N9 | C19 | 152.4° | 48.6° |
| O8 | S7 | N9 | H8 | 88.7° | 131.5° |
| C1 | C6 | C5 | F12 | 178.3° | 179.7° |
| C1 | C6 | C5 | F14 | 179.6° | 180.0° |
| C6 | C1 | S7 | N9 | 61.0° | 90.0° |
| C6 | C1 | S7 | O10 | 59.0° | 23.6° |
| S7 | C1 | C6 | C5 | 176.2° | 179.7° |
| S7 | C1 | C6 | F12 | 2.1° | 0.0° |
| C1 | S7 | N9 | O10 | 119.1° | 113.5° |
| C1 | S7 | N9 | C19 | 95.0° | 65.0° |
| C1 | S7 | N9 | H8 | 23.9° | 115.0° |
| F14 | C5 | C6 | F12 | 1.3° | 0.3° |
| S7 | N9 | C19 | H8 | 118.9° | 180.0° |
| S7 | N9 | C19 | H9 | 180.0° | 60.0° |
| S7 | N9 | C19 | H10 | 60.0° | 180.0° |
| S7 | N9 | C19 | H11 | 60.0° | 59.9° |
| O10 | S7 | N9 | C19 | 24.1° | 178.5° |
| O10 | S7 | N9 | H8 | 143.0° | 1.5° |
| N9 | C19 | H9 | H10 | 120.0° | 119.9° |
| N9 | C19 | H9 | H11 | 120.0° | 120.0° |
| N9 | C19 | H10 | H11 | 120.0° | 120.0° |
| H1 | C16 | C17 | H3 | 138.2° | 60.1° |
| H1 | C16 | C17 | H4 | 18.7° | 180.0° |
| H2 | C16 | C17 | H3 | 102.1° | 180.0° |
| H2 | C16 | C17 | H4 | 138.4° | 60.0° |
| H3 | C17 | C18 | H5 | 59.8° | 180.0° |
| H3 | C17 | C18 | H6 | 60.3° | 60.0° |
| H3 | C17 | C18 | H7 | 179.8° | 60.0° |
| H4 | C17 | C18 | H5 | 59.7° | 60.0° |
| H4 | C17 | C18 | H6 | 179.8° | 180.0° |
| H4 | C17 | C18 | H7 | 60.3° | 60.0° |
| H5 | C18 | H6 | H7 | 120.0° | 119.9° |
| H8 | N9 | C19 | H9 | 61.1° | 120.0° |
| H8 | N9 | C19 | H10 | 178.9° | 0.0° |
| H8 | N9 | C19 | H11 | 58.9° | 120.1° |
| H9 | C19 | H10 | H11 | 120.0° | 120.1° |
