TFQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F16 | C14 | sing | 1.40Å | 1.30Å | |
| C14 | F15 | sing | 1.40Å | 1.34Å | |
| C14 | F17 | sing | 1.40Å | 1.32Å | |
| C14 | C13 | sing | 1.53Å | 1.56Å | |
| C13 | C1 | sing | 1.51Å | 1.51Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C1 | C2 | doub | 1.38Å | 1.41Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.44Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | sing | 1.38Å | 1.42Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C7 | sing | 1.51Å | 1.56Å | |
| C7 | C8 | sing | 1.53Å | 1.54Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C8 | C10 | sing | 1.51Å | 1.49Å | |
| C8 | N9 | sing | 1.47Å | 1.50Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| N9 | HN91 | sing | 1.01Å | 1.00Å | |
| N9 | HN92 | sing | 1.01Å | 1.00Å | |
| C10 | O12 | doub | 1.21Å | 1.25Å | |
| C10 | O11 | sing | 1.34Å | 1.27Å | |
| O11 | HO11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F16 | C14 | F15 | 109.6° | 109.4° |
| F16 | C14 | F17 | 105.7° | 109.5° |
| F16 | C14 | C13 | 105.3° | 109.5° |
| F15 | C14 | F17 | 106.6° | 109.5° |
| F15 | C14 | C13 | 114.3° | 109.5° |
| F17 | C14 | C13 | 114.9° | 109.5° |
| C14 | C13 | C1 | 104.5° | 109.5° |
| C14 | C13 | H131 | 111.2° | 109.5° |
| C14 | C13 | H132 | 112.2° | 109.5° |
| C1 | C13 | H131 | 111.2° | 109.4° |
| C1 | C13 | H132 | 112.2° | 109.4° |
| C13 | C1 | C2 | 120.2° | 120.0° |
| C13 | C1 | C6 | 123.3° | 120.0° |
| H131 | C13 | H132 | 105.7° | 109.5° |
| C2 | C1 | C6 | 116.5° | 120.0° |
| C1 | C2 | C3 | 123.3° | 120.0° |
| C1 | C2 | H2 | 118.3° | 120.0° |
| C1 | C6 | C5 | 119.5° | 120.0° |
| C1 | C6 | H6 | 120.2° | 120.0° |
| C5 | C6 | H6 | 120.2° | 120.0° |
| C6 | C5 | C4 | 123.9° | 120.0° |
| C6 | C5 | H5 | 118.0° | 120.0° |
| C4 | C5 | H5 | 118.1° | 120.0° |
| C5 | C4 | C3 | 115.9° | 120.0° |
| C5 | C4 | C7 | 123.7° | 120.0° |
| C3 | C2 | H2 | 118.3° | 120.0° |
| C2 | C3 | C4 | 120.8° | 120.0° |
| C2 | C3 | H3 | 119.6° | 120.0° |
| C4 | C3 | H3 | 119.6° | 119.9° |
| C3 | C4 | C7 | 120.3° | 120.0° |
| C4 | C7 | C8 | 114.1° | 109.5° |
| C4 | C7 | H71 | 108.0° | 109.5° |
| C4 | C7 | H72 | 106.9° | 109.5° |
| C8 | C7 | H71 | 107.9° | 109.5° |
| C8 | C7 | H72 | 106.9° | 109.5° |
| C7 | C8 | C10 | 110.9° | 109.5° |
| C7 | C8 | N9 | 116.5° | 109.4° |
| C7 | C8 | H8 | 101.9° | 109.4° |
| H71 | C7 | H72 | 113.1° | 109.5° |
| C10 | C8 | N9 | 103.6° | 109.5° |
| C10 | C8 | H8 | 115.1° | 109.5° |
| C8 | C10 | O12 | 119.6° | 120.0° |
| C8 | C10 | O11 | 115.3° | 120.0° |
| N9 | C8 | H8 | 109.4° | 109.5° |
| C8 | N9 | HN91 | 109.5° | 111.0° |
| C8 | N9 | HN92 | 109.5° | 111.0° |
| HN91 | N9 | HN92 | 109.4° | 111.0° |
| O12 | C10 | O11 | 125.1° | 120.0° |
| C10 | O11 | HO11 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F16 | C14 | F15 | F17 | 114.0° | 120.0° |
| F16 | C14 | F15 | C13 | 118.0° | 120.0° |
| F16 | C14 | F17 | C13 | 115.7° | 120.1° |
| F16 | C14 | C13 | C1 | 51.5° | 60.0° |
| F16 | C14 | C13 | H131 | 68.5° | 180.0° |
| F16 | C14 | C13 | H132 | 173.4° | 59.9° |
| F15 | C14 | F17 | C13 | 127.7° | 120.0° |
| F15 | C14 | C13 | C1 | 68.9° | 180.0° |
| F15 | C14 | C13 | H131 | 171.1° | 60.0° |
| F15 | C14 | C13 | H132 | 53.0° | 60.0° |
| F17 | C14 | C13 | C1 | 167.4° | 60.0° |
| F17 | C14 | C13 | H131 | 47.4° | 60.0° |
| F17 | C14 | C13 | H132 | 70.7° | 180.0° |
| C14 | C13 | C1 | H131 | 120.0° | 120.0° |
| C14 | C13 | C1 | H132 | 121.8° | 120.0° |
| C14 | C13 | H131 | H132 | 122.0° | 120.0° |
| C14 | C13 | C1 | C2 | 65.7° | 90.0° |
| C14 | C13 | C1 | C6 | 115.6° | 89.7° |
| C1 | C13 | H131 | H132 | 122.0° | 120.0° |
| C13 | C1 | C2 | C6 | 178.9° | 179.7° |
| C13 | C1 | C6 | C5 | 179.7° | 180.0° |
| C13 | C1 | C6 | H6 | 0.3° | 0.0° |
| C13 | C1 | C2 | C3 | 179.4° | 180.0° |
| C13 | C1 | C2 | H2 | 0.7° | 0.0° |
| H131 | C13 | C1 | C2 | 174.3° | 30.0° |
| H131 | C13 | C1 | C6 | 4.4° | 150.3° |
| H132 | C13 | C1 | C2 | 56.2° | 150.0° |
| H132 | C13 | C1 | C6 | 122.6° | 30.3° |
| C2 | C1 | C6 | C5 | 0.9° | 0.3° |
| C2 | C1 | C6 | H6 | 179.1° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 1.0° | 0.0° |
| C1 | C2 | C3 | H3 | 179.0° | 180.0° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C1 | C6 | C5 | C4 | 1.9° | 0.1° |
| C1 | C6 | C5 | H5 | 178.1° | 180.0° |
| C6 | C1 | C2 | C3 | 0.5° | 0.3° |
| C6 | C1 | C2 | H2 | 179.5° | 179.7° |
| C6 | C5 | C4 | H5 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 2.3° | 0.2° |
| C6 | C5 | C4 | C7 | 179.8° | 180.0° |
| H6 | C6 | C5 | C4 | 178.1° | 180.0° |
| H6 | C6 | C5 | H5 | 1.9° | 0.0° |
| C5 | C4 | C3 | C2 | 1.8° | 0.2° |
| C5 | C4 | C3 | C7 | 177.6° | 179.8° |
| C5 | C4 | C3 | H3 | 178.2° | 179.8° |
| C5 | C4 | C7 | C8 | 138.5° | 90.0° |
| C5 | C4 | C7 | H71 | 101.5° | 150.0° |
| C5 | C4 | C7 | H72 | 20.5° | 30.0° |
| H5 | C5 | C4 | C3 | 177.7° | 179.8° |
| H5 | C5 | C4 | C7 | 0.2° | 0.1° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C7 | 179.4° | 180.0° |
| H2 | C2 | C3 | C4 | 179.0° | 180.0° |
| H2 | C2 | C3 | H3 | 1.0° | 0.0° |
| C3 | C4 | C7 | C8 | 44.0° | 89.8° |
| C3 | C4 | C7 | H71 | 76.0° | 30.2° |
| C3 | C4 | C7 | H72 | 162.0° | 150.2° |
| H3 | C3 | C4 | C7 | 0.5° | 0.0° |
| C4 | C7 | C8 | H71 | 120.0° | 120.0° |
| C4 | C7 | C8 | H72 | 118.0° | 120.0° |
| C4 | C7 | H71 | H72 | 118.1° | 120.0° |
| C4 | C7 | C8 | C10 | 169.3° | 175.0° |
| C4 | C7 | C8 | N9 | 72.6° | 65.0° |
| C4 | C7 | C8 | H8 | 46.3° | 54.9° |
| C8 | C7 | H71 | H72 | 118.1° | 120.0° |
| C7 | C8 | C10 | N9 | 125.7° | 120.0° |
| C7 | C8 | C10 | H8 | 114.9° | 120.0° |
| C7 | C8 | N9 | H8 | 114.7° | 120.0° |
| C7 | C8 | N9 | HN91 | 58.9° | 60.0° |
| C7 | C8 | N9 | HN92 | 178.9° | 64.0° |
| C7 | C8 | C10 | O12 | 31.4° | 100.0° |
| C7 | C8 | C10 | O11 | 147.8° | 80.1° |
| H71 | C7 | C8 | C10 | 49.3° | 55.0° |
| H71 | C7 | C8 | N9 | 167.4° | 175.0° |
| H71 | C7 | C8 | H8 | 73.7° | 65.0° |
| H72 | C7 | C8 | C10 | 72.7° | 65.0° |
| H72 | C7 | C8 | N9 | 45.4° | 55.0° |
| H72 | C7 | C8 | H8 | 164.3° | 175.0° |
| C10 | C8 | N9 | H8 | 123.3° | 120.1° |
| C10 | C8 | N9 | HN91 | 179.1° | 60.0° |
| C10 | C8 | N9 | HN92 | 59.1° | 176.1° |
| C8 | C10 | O12 | O11 | 179.0° | 179.9° |
| C8 | C10 | O11 | HO11 | 179.1° | 180.0° |
| C8 | N9 | HN91 | HN92 | 120.0° | 123.9° |
| N9 | C8 | C10 | O12 | 157.1° | 19.9° |
| N9 | C8 | C10 | O11 | 22.0° | 160.0° |
| H8 | C8 | N9 | HN91 | 55.9° | 179.9° |
| H8 | C8 | N9 | HN92 | 64.1° | 56.0° |
| H8 | C8 | C10 | O12 | 83.6° | 140.0° |
| H8 | C8 | C10 | O11 | 97.3° | 39.9° |
| O12 | C10 | O11 | HO11 | 0.0° | 0.1° |
