QLV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C12 | sing | 1.40Å | 1.37Å | |
| F | C12 | sing | 1.40Å | 1.36Å | |
| C11 | C12 | sing | 1.53Å | 1.49Å | |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| C12 | C13 | sing | 1.53Å | 1.49Å | |
| C10 | C9 | sing | 1.53Å | 1.52Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C9 | C14 | sing | 1.53Å | 1.53Å | |
| C9 | C8 | sing | 1.51Å | 1.49Å | |
| C8 | C7 | doub | 1.33Å | 1.27Å | |
| C7 | C2 | sing | 1.48Å | 1.47Å | |
| O | C | sing | 1.43Å | 1.41Å | |
| O | C1 | sing | 1.36Å | 1.33Å | |
| C2 | C1 | doub | 1.40Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | N | sing | 1.32Å | 1.31Å | Aromatic |
| C6 | S | sing | 1.81Å | 1.75Å | |
| O1 | S | doub | 1.42Å | 1.42Å | |
| C3 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| N | C5 | doub | 1.32Å | 1.33Å | Aromatic |
| S | N1 | sing | 1.66Å | 1.61Å | |
| S | O2 | doub | 1.42Å | 1.42Å | |
| C4 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | N1 | sing | 1.40Å | 1.40Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| C | H19 | sing | 1.09Å | 1.10Å | |
| C3 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C12 | F | 102.5° | 109.5° |
| F1 | C12 | C11 | 109.9° | 109.5° |
| F1 | C12 | C13 | 109.9° | 109.5° |
| F | C12 | C11 | 109.4° | 109.5° |
| F | C12 | C13 | 109.6° | 109.4° |
| C12 | C11 | C10 | 102.4° | 109.5° |
| C11 | C12 | C13 | 114.9° | 109.5° |
| C12 | C11 | H11 | 111.2° | 109.5° |
| C12 | C11 | H12 | 111.2° | 109.5° |
| C11 | C10 | C9 | 109.3° | 109.5° |
| C11 | C10 | H9 | 109.5° | 109.4° |
| C11 | C10 | H10 | 109.5° | 109.5° |
| C10 | C11 | H11 | 111.2° | 109.5° |
| C10 | C11 | H12 | 111.2° | 109.5° |
| C12 | C13 | C14 | 107.2° | 109.5° |
| C12 | C13 | H13 | 110.0° | 109.5° |
| C12 | C13 | H14 | 110.0° | 109.5° |
| C10 | C9 | C14 | 109.3° | 109.5° |
| C10 | C9 | C8 | 111.2° | 109.5° |
| C10 | C9 | H8 | 107.8° | 109.5° |
| C9 | C10 | H9 | 109.5° | 109.5° |
| C9 | C10 | H10 | 109.5° | 109.5° |
| C13 | C14 | C9 | 109.7° | 109.5° |
| C14 | C13 | H13 | 110.0° | 109.4° |
| C14 | C13 | H14 | 110.1° | 109.5° |
| C13 | C14 | H15 | 109.4° | 109.4° |
| C13 | C14 | H16 | 109.4° | 109.5° |
| C14 | C9 | C8 | 112.4° | 109.5° |
| C14 | C9 | H8 | 107.7° | 109.5° |
| C9 | C14 | H15 | 109.4° | 109.5° |
| C9 | C14 | H16 | 109.4° | 109.5° |
| C9 | C8 | C7 | 121.0° | 120.0° |
| C9 | C8 | H7 | 119.5° | 120.0° |
| C8 | C9 | H8 | 108.2° | 109.5° |
| C8 | C7 | C2 | 128.7° | 120.0° |
| C8 | C7 | H6 | 115.7° | 120.0° |
| C7 | C8 | H7 | 119.5° | 120.0° |
| C7 | C2 | C1 | 127.4° | 120.5° |
| C7 | C2 | C3 | 116.8° | 120.6° |
| C2 | C7 | H6 | 115.6° | 120.0° |
| C | O | C1 | 117.2° | 117.0° |
| O | C | H17 | 109.5° | 109.5° |
| O | C | H18 | 109.5° | 109.5° |
| O | C | H19 | 109.4° | 109.5° |
| O | C1 | C2 | 116.8° | 119.7° |
| O | C1 | N | 119.4° | 119.7° |
| C1 | C2 | C3 | 115.8° | 118.9° |
| C2 | C1 | N | 123.8° | 120.6° |
| C2 | C3 | C4 | 121.4° | 118.3° |
| C2 | C3 | H20 | 119.3° | 120.9° |
| C1 | N | C5 | 118.3° | 121.9° |
| C6 | S | O1 | 108.1° | 110.6° |
| C6 | S | N1 | 105.9° | 104.5° |
| C6 | S | O2 | 108.6° | 110.5° |
| S | C6 | H2 | 109.5° | 109.4° |
| S | C6 | H3 | 109.5° | 109.5° |
| S | C6 | H4 | 109.5° | 109.5° |
| O1 | S | N1 | 109.1° | 104.3° |
| O1 | S | O2 | 118.9° | 121.0° |
| C3 | C4 | C5 | 116.3° | 119.2° |
| C3 | C4 | N1 | 123.5° | 120.4° |
| C4 | C3 | H20 | 119.3° | 120.8° |
| N | C5 | C4 | 124.4° | 121.0° |
| N | C5 | H1 | 117.8° | 119.5° |
| N1 | S | O2 | 105.5° | 104.3° |
| S | N1 | C4 | 125.4° | 120.0° |
| S | N1 | H5 | 105.4° | 120.0° |
| C5 | C4 | N1 | 119.0° | 120.4° |
| C4 | C5 | H1 | 117.8° | 119.4° |
| C4 | N1 | H5 | 105.4° | 120.0° |
| H2 | C6 | H3 | 109.5° | 109.4° |
| H2 | C6 | H4 | 109.5° | 109.5° |
| H3 | C6 | H4 | 109.5° | 109.5° |
| H9 | C10 | H10 | 109.4° | 109.5° |
| H11 | C11 | H12 | 109.5° | 109.5° |
| H13 | C13 | H14 | 109.5° | 109.5° |
| H15 | C14 | H16 | 109.5° | 109.5° |
| H17 | C | H18 | 109.5° | 109.4° |
| H17 | C | H19 | 109.4° | 109.5° |
| H18 | C | H19 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C12 | F | C11 | 116.6° | 120.0° |
| F1 | C12 | F | C13 | 116.6° | 120.0° |
| F1 | C12 | C11 | C13 | 124.5° | 120.0° |
| F1 | C12 | C11 | C10 | 169.1° | 180.0° |
| F1 | C12 | C13 | C14 | 172.9° | 180.0° |
| F1 | C12 | C11 | H11 | 50.2° | 60.0° |
| F1 | C12 | C11 | H12 | 72.0° | 60.0° |
| F1 | C12 | C13 | H13 | 67.5° | 60.1° |
| F1 | C12 | C13 | H14 | 53.2° | 60.0° |
| F | C12 | C11 | C13 | 123.7° | 120.0° |
| F | C12 | C11 | C10 | 57.3° | 60.0° |
| F | C12 | C13 | C14 | 61.1° | 60.1° |
| F | C12 | C11 | H11 | 61.6° | 180.0° |
| F | C12 | C11 | H12 | 176.1° | 60.0° |
| F | C12 | C13 | H13 | 179.3° | 180.0° |
| F | C12 | C13 | H14 | 58.6° | 60.0° |
| C12 | C11 | C10 | H11 | 118.9° | 120.0° |
| C12 | C11 | C10 | H12 | 118.9° | 120.0° |
| C12 | C11 | C10 | C9 | 64.4° | 60.0° |
| C11 | C12 | C13 | C14 | 62.6° | 60.0° |
| C12 | C11 | C10 | H9 | 55.6° | 180.0° |
| C12 | C11 | C10 | H10 | 175.7° | 60.0° |
| C12 | C11 | H11 | H12 | 123.3° | 120.0° |
| C11 | C12 | C13 | H13 | 57.0° | 60.0° |
| C11 | C12 | C13 | H14 | 177.7° | 180.0° |
| C10 | C11 | C12 | C13 | 66.4° | 60.0° |
| C11 | C10 | C9 | H9 | 120.0° | 120.0° |
| C11 | C10 | C9 | H10 | 120.0° | 120.0° |
| C11 | C10 | C9 | C14 | 63.9° | 60.0° |
| C11 | C10 | C9 | C8 | 171.3° | 180.0° |
| C11 | C10 | C9 | H8 | 52.9° | 60.0° |
| C11 | C10 | H9 | H10 | 120.1° | 120.0° |
| C10 | C11 | H11 | H12 | 123.3° | 120.0° |
| C12 | C13 | C14 | H13 | 119.6° | 120.0° |
| C12 | C13 | C14 | H14 | 119.6° | 120.1° |
| C12 | C13 | C14 | C9 | 54.2° | 60.0° |
| C13 | C12 | C11 | H11 | 174.7° | 60.0° |
| C13 | C12 | C11 | H12 | 52.4° | 180.0° |
| C12 | C13 | H13 | H14 | 121.0° | 120.1° |
| C12 | C13 | C14 | H15 | 174.2° | 60.0° |
| C12 | C13 | C14 | H16 | 65.8° | 180.0° |
| C10 | C9 | C14 | C13 | 57.3° | 60.0° |
| C10 | C9 | C14 | C8 | 124.0° | 120.0° |
| C10 | C9 | C14 | H8 | 116.9° | 120.0° |
| C10 | C9 | C8 | H8 | 118.2° | 120.0° |
| C10 | C9 | C8 | C7 | 107.2° | 120.0° |
| C10 | C9 | C8 | H7 | 72.8° | 59.9° |
| C9 | C10 | H9 | H10 | 120.1° | 120.1° |
| C9 | C10 | C11 | H11 | 176.8° | 60.0° |
| C9 | C10 | C11 | H12 | 54.5° | 180.0° |
| C10 | C9 | C14 | H15 | 177.3° | 60.0° |
| C10 | C9 | C14 | H16 | 62.7° | 180.0° |
| C13 | C14 | C9 | H15 | 120.1° | 119.9° |
| C13 | C14 | C9 | H16 | 120.0° | 120.0° |
| C13 | C14 | C9 | C8 | 178.7° | 180.0° |
| C13 | C14 | C9 | H8 | 59.6° | 60.0° |
| C14 | C13 | H13 | H14 | 121.1° | 120.0° |
| C13 | C14 | H15 | H16 | 119.9° | 120.0° |
| C14 | C9 | C8 | H8 | 118.8° | 120.0° |
| C14 | C9 | C8 | C7 | 129.8° | 120.0° |
| C14 | C9 | C8 | H7 | 50.2° | 60.0° |
| C14 | C9 | C10 | H9 | 56.1° | 180.0° |
| C14 | C9 | C10 | H10 | 176.1° | 60.0° |
| C9 | C14 | C13 | H13 | 65.4° | 60.0° |
| C9 | C14 | C13 | H14 | 173.8° | 180.0° |
| C9 | C14 | H15 | H16 | 119.9° | 120.0° |
| C9 | C8 | C7 | H7 | 180.0° | 179.9° |
| C9 | C8 | C7 | C2 | 178.9° | 180.0° |
| C9 | C8 | C7 | H6 | 1.2° | 0.1° |
| C8 | C9 | C10 | H9 | 68.7° | 60.0° |
| C8 | C9 | C10 | H10 | 51.3° | 60.0° |
| C8 | C9 | C14 | H15 | 58.6° | 60.0° |
| C8 | C9 | C14 | H16 | 61.3° | 60.0° |
| C8 | C7 | C2 | H6 | 180.0° | 179.9° |
| C8 | C7 | C2 | C1 | 0.9° | 180.0° |
| C8 | C7 | C2 | C3 | 179.4° | 0.2° |
| C7 | C8 | C9 | H8 | 11.0° | 0.0° |
| C7 | C2 | C1 | O | 0.6° | 0.0° |
| C7 | C2 | C1 | C3 | 178.5° | 179.8° |
| C7 | C2 | C1 | N | 179.6° | 180.0° |
| C7 | C2 | C3 | C4 | 179.9° | 179.7° |
| C2 | C7 | C8 | H7 | 1.1° | 0.1° |
| C7 | C2 | C3 | H20 | 0.1° | 0.0° |
| C | O | C1 | C2 | 171.8° | 180.0° |
| C | O | C1 | N | 7.3° | 0.0° |
| O | C | H17 | H18 | 120.0° | 120.0° |
| O | C | H17 | H19 | 120.0° | 120.0° |
| O | C | H18 | H19 | 120.0° | 120.0° |
| O | C1 | C2 | N | 179.0° | 180.0° |
| O | C1 | C2 | C3 | 177.9° | 179.7° |
| O | C1 | N | C5 | 179.3° | 180.0° |
| C1 | O | C | H17 | 180.0° | 60.0° |
| C1 | O | C | H18 | 60.0° | 60.0° |
| C1 | O | C | H19 | 60.0° | 179.9° |
| C1 | C2 | C3 | C4 | 1.4° | 0.5° |
| C2 | C1 | N | C5 | 0.3° | 0.0° |
| C1 | C2 | C7 | H6 | 179.1° | 0.1° |
| C1 | C2 | C3 | H20 | 178.6° | 179.8° |
| C3 | C2 | C1 | N | 1.1° | 0.2° |
| C2 | C3 | C4 | H20 | 180.0° | 179.7° |
| C2 | C3 | C4 | C5 | 0.5° | 0.5° |
| C2 | C3 | C4 | N1 | 167.6° | 179.8° |
| C3 | C2 | C7 | H6 | 0.6° | 179.7° |
| C1 | N | C5 | C4 | 1.4° | 0.1° |
| C1 | N | C5 | H1 | 178.6° | 180.0° |
| C6 | S | O1 | N1 | 114.7° | 111.8° |
| C6 | S | O1 | O2 | 124.3° | 131.5° |
| C6 | S | N1 | O2 | 115.0° | 116.1° |
| C6 | S | N1 | C4 | 94.5° | 65.0° |
| S | C6 | H2 | H3 | 120.0° | 120.0° |
| S | C6 | H2 | H4 | 120.0° | 120.0° |
| S | C6 | H3 | H4 | 120.0° | 120.1° |
| C6 | S | N1 | H5 | 27.6° | 115.0° |
| O1 | S | N1 | O2 | 128.8° | 127.8° |
| O1 | S | N1 | C4 | 21.6° | 51.1° |
| O1 | S | C6 | H2 | 180.0° | 51.7° |
| O1 | S | C6 | H3 | 60.0° | 171.6° |
| O1 | S | C6 | H4 | 60.0° | 68.3° |
| O1 | S | N1 | H5 | 143.8° | 128.9° |
| C3 | C4 | C5 | N | 1.0° | 0.2° |
| C3 | C4 | N1 | S | 16.4° | 134.7° |
| C3 | C4 | C5 | N1 | 167.7° | 179.7° |
| C3 | C4 | C5 | H1 | 179.0° | 179.7° |
| C3 | C4 | N1 | H5 | 138.6° | 45.3° |
| N | C5 | C4 | H1 | 180.0° | 179.9° |
| N | C5 | C4 | N1 | 166.7° | 179.9° |
| S | N1 | C4 | C5 | 150.3° | 45.0° |
| S | N1 | C4 | H5 | 122.1° | 180.0° |
| N1 | S | C6 | H2 | 63.2° | 60.0° |
| N1 | S | C6 | H3 | 56.8° | 59.9° |
| N1 | S | C6 | H4 | 176.8° | 180.0° |
| O2 | S | N1 | C4 | 150.5° | 178.9° |
| O2 | S | C6 | H2 | 49.7° | 171.6° |
| O2 | S | C6 | H3 | 169.7° | 51.7° |
| O2 | S | C6 | H4 | 70.3° | 68.4° |
| O2 | S | N1 | H5 | 87.4° | 1.1° |
| C5 | C4 | N1 | H5 | 28.2° | 135.0° |
| C5 | C4 | C3 | H20 | 179.5° | 179.8° |
| N1 | C4 | C5 | H1 | 13.3° | 0.0° |
| N1 | C4 | C3 | H20 | 12.4° | 0.1° |
| H2 | C6 | H3 | H4 | 120.0° | 120.0° |
| H6 | C7 | C8 | H7 | 178.9° | 180.0° |
| H7 | C8 | C9 | H8 | 169.1° | 180.0° |
| H8 | C9 | C10 | H9 | 172.9° | 60.0° |
| H8 | C9 | C10 | H10 | 67.1° | 180.0° |
| H8 | C9 | C14 | H15 | 60.5° | 179.9° |
| H8 | C9 | C14 | H16 | 179.6° | 60.0° |
| H9 | C10 | C11 | H11 | 63.3° | 60.0° |
| H9 | C10 | C11 | H12 | 174.5° | 60.0° |
| H10 | C10 | C11 | H11 | 56.8° | 180.0° |
| H10 | C10 | C11 | H12 | 65.5° | 60.0° |
| H13 | C13 | C14 | H15 | 54.6° | 180.0° |
| H13 | C13 | C14 | H16 | 174.6° | 60.0° |
| H14 | C13 | C14 | H15 | 66.1° | 60.0° |
| H14 | C13 | C14 | H16 | 53.8° | 59.9° |
| H17 | C | H18 | H19 | 120.0° | 120.0° |
