QF1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C12 | sing | 1.54Å | 1.53Å | |
| C11 | C15 | sing | 1.55Å | 1.53Å | |
| C12 | C13 | sing | 1.54Å | 1.53Å | |
| C15 | C14 | sing | 1.55Å | 1.52Å | |
| C14 | C13 | sing | 1.54Å | 1.53Å | |
| C13 | N02 | sing | 1.47Å | 1.48Å | |
| O02 | S01 | doub | 1.42Å | 1.40Å | |
| C07 | N02 | sing | 1.37Å | 1.35Å | Aromatic |
| C07 | C08 | doub | 1.35Å | 1.34Å | Aromatic |
| N02 | C09 | sing | 1.35Å | 1.37Å | Aromatic |
| C10 | S02 | sing | 1.81Å | 1.77Å | |
| BR01 | C02 | sing | 1.89Å | 1.87Å | |
| S01 | O03 | doub | 1.42Å | 1.40Å | |
| S01 | N01 | sing | 1.66Å | 1.66Å | |
| S01 | C04 | sing | 1.76Å | 1.80Å | |
| C08 | N01 | sing | 1.41Å | 1.38Å | |
| C08 | N03 | sing | 1.34Å | 1.34Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C03 | C02 | sing | 1.38Å | 1.38Å | Aromatic |
| C09 | S02 | sing | 1.76Å | 1.82Å | |
| C09 | N03 | doub | 1.31Å | 1.32Å | Aromatic |
| S02 | O04 | doub | 1.42Å | 1.42Å | |
| S02 | O05 | doub | 1.42Å | 1.41Å | |
| C04 | C05 | sing | 1.39Å | 1.38Å | Aromatic |
| C02 | C01 | doub | 1.38Å | 1.38Å | Aromatic |
| C01 | C06 | sing | 1.38Å | 1.38Å | Aromatic |
| C05 | C06 | doub | 1.39Å | 1.39Å | Aromatic |
| C05 | O01 | sing | 1.36Å | 1.37Å | |
| C06 | CL01 | sing | 1.74Å | 1.72Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.08Å | 1.08Å | |
| C03 | H8 | sing | 1.08Å | 1.08Å | |
| C07 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| N01 | H16 | sing | 0.97Å | 1.00Å | |
| O01 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C11 | C15 | 107.4° | 104.2° |
| C11 | C12 | C13 | 104.7° | 106.6° |
| C12 | C11 | H10 | 110.0° | 110.5° |
| C12 | C11 | H11 | 110.0° | 110.5° |
| C11 | C12 | H12 | 110.6° | 110.0° |
| C11 | C12 | H13 | 110.7° | 110.0° |
| C11 | C15 | C14 | 106.2° | 102.7° |
| C11 | C15 | H5 | 110.3° | 110.7° |
| C11 | C15 | H6 | 110.3° | 111.0° |
| C15 | C11 | H10 | 110.0° | 110.5° |
| C15 | C11 | H11 | 110.0° | 110.5° |
| C12 | C13 | C14 | 105.1° | 106.6° |
| C12 | C13 | N02 | 112.1° | 110.1° |
| C12 | C13 | H4 | 109.2° | 110.1° |
| C13 | C12 | H12 | 110.7° | 110.0° |
| C13 | C12 | H13 | 110.6° | 110.1° |
| C15 | C14 | C13 | 103.3° | 104.2° |
| C14 | C15 | H5 | 110.3° | 110.8° |
| C14 | C15 | H6 | 110.3° | 110.7° |
| C15 | C14 | H14 | 111.0° | 110.5° |
| C15 | C14 | H15 | 111.0° | 110.4° |
| C14 | C13 | N02 | 111.2° | 110.0° |
| C14 | C13 | H4 | 109.3° | 110.0° |
| C13 | C14 | H14 | 111.0° | 110.5° |
| C13 | C14 | H15 | 111.0° | 110.5° |
| C13 | N02 | C07 | 126.9° | 126.4° |
| C13 | N02 | C09 | 126.4° | 126.4° |
| N02 | C13 | H4 | 109.9° | 110.1° |
| O02 | S01 | O03 | 117.7° | 123.1° |
| O02 | S01 | N01 | 110.1° | 106.4° |
| O02 | S01 | C04 | 109.3° | 106.4° |
| N02 | C07 | C08 | 105.8° | 106.7° |
| C07 | N02 | C09 | 106.8° | 107.2° |
| N02 | C07 | H9 | 127.1° | 126.6° |
| C07 | C08 | N01 | 129.5° | 126.1° |
| C07 | C08 | N03 | 111.8° | 107.9° |
| C08 | C07 | H9 | 127.1° | 126.7° |
| N02 | C09 | S02 | 121.9° | 125.6° |
| N02 | C09 | N03 | 110.4° | 108.9° |
| C10 | S02 | C09 | 107.0° | 104.4° |
| C10 | S02 | O04 | 108.3° | 110.6° |
| C10 | S02 | O05 | 108.3° | 110.5° |
| S02 | C10 | H1 | 109.5° | 109.5° |
| S02 | C10 | H2 | 109.5° | 109.5° |
| S02 | C10 | H3 | 109.5° | 109.5° |
| BR01 | C02 | C03 | 119.2° | 120.0° |
| BR01 | C02 | C01 | 119.8° | 119.9° |
| O03 | S01 | N01 | 104.7° | 106.4° |
| O03 | S01 | C04 | 106.9° | 106.4° |
| N01 | S01 | C04 | 107.6° | 107.2° |
| S01 | N01 | C08 | 116.7° | 120.0° |
| S01 | N01 | H16 | 107.6° | 120.0° |
| S01 | C04 | C03 | 119.2° | 120.0° |
| S01 | C04 | C05 | 122.4° | 120.0° |
| N01 | C08 | N03 | 118.7° | 126.0° |
| C08 | N01 | H16 | 107.6° | 119.9° |
| C08 | N03 | C09 | 105.3° | 109.3° |
| C04 | C03 | C02 | 120.7° | 120.1° |
| C03 | C04 | C05 | 118.3° | 120.0° |
| C04 | C03 | H8 | 119.6° | 120.0° |
| C03 | C02 | C01 | 121.0° | 120.1° |
| C02 | C03 | H8 | 119.7° | 120.0° |
| S02 | C09 | N03 | 127.8° | 125.6° |
| C09 | S02 | O04 | 109.5° | 104.3° |
| C09 | S02 | O05 | 108.1° | 104.3° |
| O04 | S02 | O05 | 115.3° | 121.0° |
| C04 | C05 | C06 | 120.5° | 119.9° |
| C04 | C05 | O01 | 120.5° | 120.1° |
| C02 | C01 | C06 | 118.4° | 120.0° |
| C02 | C01 | H7 | 120.8° | 120.0° |
| C01 | C06 | C05 | 121.1° | 119.9° |
| C01 | C06 | CL01 | 119.6° | 120.0° |
| C06 | C01 | H7 | 120.8° | 120.0° |
| C06 | C05 | O01 | 119.0° | 120.0° |
| C05 | C06 | CL01 | 119.3° | 120.0° |
| C05 | O01 | H17 | 109.5° | 114.0° |
| H1 | C10 | H2 | 109.5° | 109.4° |
| H1 | C10 | H3 | 109.4° | 109.5° |
| H2 | C10 | H3 | 109.4° | 109.5° |
| H5 | C15 | H6 | 109.5° | 110.7° |
| H10 | C11 | H11 | 109.5° | 110.5° |
| H12 | C12 | H13 | 109.5° | 110.0° |
| H14 | C14 | H15 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C11 | C15 | H10 | 119.7° | 118.7° |
| C12 | C11 | C15 | H11 | 119.7° | 118.7° |
| C11 | C12 | C13 | H12 | 119.2° | 119.3° |
| C11 | C12 | C13 | H13 | 119.2° | 119.3° |
| C12 | C11 | C15 | C14 | 11.4° | 38.0° |
| C11 | C12 | C13 | C14 | 30.1° | 0.0° |
| C11 | C12 | C13 | N02 | 90.7° | 119.2° |
| C11 | C12 | C13 | H4 | 147.2° | 119.3° |
| C12 | C11 | C15 | H5 | 130.9° | 80.4° |
| C12 | C11 | C15 | H6 | 108.0° | 156.3° |
| C12 | C11 | H10 | H11 | 121.0° | 122.6° |
| C11 | C12 | H12 | H13 | 122.2° | 121.4° |
| C15 | C11 | C12 | C13 | 11.5° | 23.6° |
| C11 | C15 | C14 | H5 | 119.5° | 118.3° |
| C11 | C15 | C14 | H6 | 119.5° | 118.5° |
| C11 | C15 | C14 | C13 | 29.8° | 38.0° |
| C11 | C15 | H5 | H6 | 121.5° | 123.5° |
| C15 | C11 | H10 | H11 | 120.9° | 122.6° |
| C15 | C11 | C12 | H12 | 130.7° | 95.7° |
| C15 | C11 | C12 | H13 | 107.8° | 142.9° |
| C11 | C15 | C14 | H14 | 89.3° | 80.7° |
| C11 | C15 | C14 | H15 | 148.8° | 156.6° |
| C12 | C13 | C14 | C15 | 37.2° | 23.7° |
| C12 | C13 | C14 | N02 | 121.5° | 119.3° |
| C12 | C13 | C14 | H4 | 117.0° | 119.3° |
| C12 | C13 | N02 | H4 | 121.6° | 121.5° |
| C12 | C13 | N02 | C07 | 38.0° | 59.2° |
| C12 | C13 | N02 | C09 | 142.2° | 120.7° |
| C13 | C12 | C11 | H10 | 131.1° | 95.1° |
| C13 | C12 | C11 | H11 | 108.2° | 142.3° |
| C13 | C12 | H12 | H13 | 122.2° | 121.4° |
| C12 | C13 | C14 | H14 | 81.8° | 95.1° |
| C12 | C13 | C14 | H15 | 156.2° | 142.3° |
| C15 | C14 | C13 | H14 | 119.0° | 118.7° |
| C15 | C14 | C13 | H15 | 119.0° | 118.6° |
| C15 | C14 | C13 | N02 | 84.3° | 142.9° |
| C15 | C14 | C13 | H4 | 154.2° | 95.7° |
| C14 | C15 | H5 | H6 | 121.5° | 123.2° |
| C14 | C15 | C11 | H10 | 108.2° | 80.7° |
| C14 | C15 | C11 | H11 | 131.1° | 156.7° |
| C15 | C14 | H14 | H15 | 122.8° | 122.6° |
| C14 | C13 | N02 | H4 | 121.1° | 121.4° |
| C14 | C13 | N02 | C07 | 79.3° | 57.9° |
| C14 | C13 | N02 | C09 | 100.6° | 122.2° |
| C13 | C14 | C15 | H5 | 149.3° | 80.3° |
| C13 | C14 | C15 | H6 | 89.7° | 156.5° |
| C14 | C13 | C12 | H12 | 149.4° | 119.3° |
| C14 | C13 | C12 | H13 | 89.1° | 119.3° |
| C13 | C14 | H14 | H15 | 122.9° | 122.6° |
| C13 | N02 | C07 | C09 | 179.9° | 179.9° |
| C13 | N02 | C07 | C08 | 179.5° | 179.9° |
| C13 | N02 | C09 | S02 | 0.2° | 0.1° |
| C13 | N02 | C09 | N03 | 179.8° | 179.9° |
| C13 | N02 | C07 | H9 | 0.5° | 0.2° |
| N02 | C13 | C12 | H12 | 28.5° | 121.5° |
| N02 | C13 | C12 | H13 | 150.0° | 0.1° |
| N02 | C13 | C14 | H14 | 156.7° | 24.2° |
| N02 | C13 | C14 | H15 | 34.7° | 98.4° |
| O02 | S01 | O03 | N01 | 122.6° | 122.9° |
| O02 | S01 | O03 | C04 | 123.3° | 123.0° |
| O02 | S01 | N01 | C04 | 119.1° | 113.5° |
| O02 | S01 | N01 | C08 | 43.4° | 49.6° |
| O02 | S01 | C04 | C03 | 6.9° | 1.9° |
| O02 | S01 | C04 | C05 | 172.8° | 178.1° |
| O02 | S01 | N01 | H16 | 77.6° | 130.4° |
| N02 | C07 | C08 | H9 | 180.0° | 179.7° |
| N02 | C07 | C08 | N01 | 178.9° | 180.0° |
| N02 | C07 | C08 | N03 | 1.2° | 0.0° |
| C07 | N02 | C09 | S02 | 180.0° | 180.0° |
| C07 | N02 | C09 | N03 | 0.1° | 0.0° |
| C07 | N02 | C13 | H4 | 159.6° | 179.3° |
| C08 | C07 | N02 | C09 | 0.7° | 0.0° |
| C07 | C08 | N01 | S01 | 70.7° | 174.7° |
| C07 | C08 | N01 | N03 | 177.6° | 180.0° |
| C07 | C08 | N03 | C09 | 1.2° | 0.0° |
| C07 | C08 | N01 | H16 | 50.4° | 5.3° |
| N02 | C09 | S02 | C10 | 36.3° | 90.0° |
| N02 | C09 | N03 | C08 | 0.8° | 0.0° |
| N02 | C09 | S02 | N03 | 179.9° | 180.0° |
| N02 | C09 | S02 | O04 | 80.9° | 153.9° |
| N02 | C09 | S02 | O05 | 152.8° | 26.1° |
| C09 | N02 | C13 | H4 | 20.6° | 0.8° |
| C09 | N02 | C07 | H9 | 179.4° | 179.7° |
| C10 | S02 | C09 | O04 | 117.2° | 116.1° |
| C10 | S02 | C09 | O05 | 116.4° | 116.1° |
| C10 | S02 | C09 | N03 | 143.7° | 90.0° |
| C10 | S02 | O04 | O05 | 121.4° | 131.5° |
| S02 | C10 | H1 | H2 | 120.0° | 120.0° |
| S02 | C10 | H1 | H3 | 120.0° | 120.0° |
| S02 | C10 | H2 | H3 | 120.0° | 120.0° |
| BR01 | C02 | C03 | C04 | 179.9° | 180.0° |
| BR01 | C02 | C03 | C01 | 179.7° | 180.0° |
| BR01 | C02 | C01 | C06 | 179.8° | 179.9° |
| BR01 | C02 | C01 | H7 | 0.2° | 0.2° |
| BR01 | C02 | C03 | H8 | 0.1° | 0.1° |
| O03 | S01 | N01 | C04 | 113.5° | 113.6° |
| O03 | S01 | N01 | C08 | 170.9° | 177.5° |
| O03 | S01 | C04 | C03 | 121.5° | 131.0° |
| O03 | S01 | C04 | C05 | 58.8° | 49.0° |
| O03 | S01 | N01 | H16 | 49.8° | 2.5° |
| S01 | N01 | C08 | H16 | 121.1° | 180.0° |
| S01 | N01 | C08 | N03 | 111.7° | 5.3° |
| N01 | S01 | C04 | C03 | 126.5° | 115.4° |
| N01 | S01 | C04 | C05 | 53.3° | 64.6° |
| C04 | S01 | N01 | C08 | 75.6° | 63.9° |
| S01 | C04 | C03 | C05 | 179.8° | 180.0° |
| S01 | C04 | C03 | C02 | 179.9° | 180.0° |
| S01 | C04 | C05 | C06 | 179.8° | 179.9° |
| S01 | C04 | C05 | O01 | 0.0° | 0.0° |
| S01 | C04 | C03 | H8 | 0.1° | 0.1° |
| C04 | S01 | N01 | H16 | 163.3° | 116.1° |
| N01 | C08 | N03 | C09 | 179.2° | 180.0° |
| N01 | C08 | C07 | H9 | 1.1° | 0.3° |
| C08 | N03 | C09 | S02 | 179.3° | 180.0° |
| N03 | C08 | C07 | H9 | 178.8° | 179.7° |
| N03 | C08 | N01 | H16 | 127.2° | 174.7° |
| C04 | C03 | C02 | H8 | 180.0° | 179.9° |
| C04 | C03 | C02 | C01 | 0.2° | 0.0° |
| C03 | C04 | C05 | C06 | 0.0° | 0.0° |
| C03 | C04 | C05 | O01 | 179.8° | 180.0° |
| C02 | C03 | C04 | C05 | 0.1° | 0.0° |
| C03 | C02 | C01 | C06 | 0.1° | 0.1° |
| C03 | C02 | C01 | H7 | 179.9° | 179.8° |
| C09 | S02 | O04 | O05 | 122.2° | 116.8° |
| C09 | S02 | C10 | H1 | 180.0° | 60.0° |
| C09 | S02 | C10 | H2 | 60.0° | 180.0° |
| C09 | S02 | C10 | H3 | 60.0° | 60.0° |
| N03 | C09 | S02 | O04 | 99.1° | 26.1° |
| N03 | C09 | S02 | O05 | 27.3° | 153.9° |
| O04 | S02 | C10 | H1 | 62.0° | 171.7° |
| O04 | S02 | C10 | H2 | 178.0° | 68.3° |
| O04 | S02 | C10 | H3 | 58.0° | 51.7° |
| O05 | S02 | C10 | H1 | 63.6° | 51.6° |
| O05 | S02 | C10 | H2 | 56.4° | 68.4° |
| O05 | S02 | C10 | H3 | 176.4° | 171.7° |
| C04 | C05 | C06 | C01 | 0.1° | 0.1° |
| C04 | C05 | C06 | O01 | 179.8° | 179.9° |
| C04 | C05 | C06 | CL01 | 179.8° | 179.7° |
| C05 | C04 | C03 | H8 | 179.9° | 179.9° |
| C04 | C05 | O01 | H17 | 180.0° | 95.1° |
| C02 | C01 | C06 | H7 | 180.0° | 179.8° |
| C02 | C01 | C06 | C05 | 0.1° | 0.1° |
| C02 | C01 | C06 | CL01 | 179.8° | 179.7° |
| C01 | C02 | C03 | H8 | 179.8° | 179.9° |
| C01 | C06 | C05 | CL01 | 179.9° | 179.7° |
| C01 | C06 | C05 | O01 | 179.9° | 180.0° |
| C05 | C06 | C01 | H7 | 179.9° | 179.8° |
| C06 | C05 | O01 | H17 | 0.2° | 84.9° |
| O01 | C05 | C06 | CL01 | 0.0° | 0.4° |
| CL01 | C06 | C01 | H7 | 0.2° | 0.1° |
| H1 | C10 | H2 | H3 | 119.9° | 120.0° |
| H4 | C13 | C12 | H12 | 93.6° | 0.0° |
| H4 | C13 | C12 | H13 | 28.0° | 121.4° |
| H4 | C13 | C14 | H14 | 35.2° | 145.6° |
| H4 | C13 | C14 | H15 | 86.8° | 23.0° |
| H5 | C15 | C11 | H10 | 11.3° | 160.9° |
| H5 | C15 | C11 | H11 | 109.4° | 38.4° |
| H5 | C15 | C14 | H14 | 30.2° | 161.0° |
| H5 | C15 | C14 | H15 | 91.7° | 38.3° |
| H6 | C15 | C11 | H10 | 132.3° | 37.6° |
| H6 | C15 | C11 | H11 | 11.6° | 85.0° |
| H6 | C15 | C14 | H14 | 151.3° | 37.8° |
| H6 | C15 | C14 | H15 | 29.3° | 84.9° |
| H10 | C11 | C12 | H12 | 109.6° | 145.6° |
| H10 | C11 | C12 | H13 | 11.9° | 24.2° |
| H11 | C11 | C12 | H12 | 11.1° | 23.0° |
| H11 | C11 | C12 | H13 | 132.6° | 98.4° |
