HFT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C7 | sing | 1.40Å | 1.33Å | |
| C7 | F2 | sing | 1.40Å | 1.33Å | |
| C7 | F3 | sing | 1.40Å | 1.33Å | |
| C7 | C3 | sing | 1.51Å | 1.54Å | |
| C3 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C4 | N1 | sing | 1.48Å | 1.33Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| N1 | O2 | sing | 1.22Å | 1.42Å | |
| N1 | O1 | doub | 1.22Å | 1.42Å | |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C1 | N9 | sing | 1.40Å | 1.33Å | |
| N9 | C10 | sing | 1.35Å | 1.33Å | |
| N9 | HN9 | sing | 0.97Å | 1.02Å | |
| C10 | O10 | doub | 1.21Å | 1.23Å | |
| C10 | C11 | sing | 1.51Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | C13 | sing | 1.53Å | 1.53Å | |
| C11 | O11 | sing | 1.43Å | 1.43Å | |
| C12 | H121 | sing | 1.09Å | 1.11Å | |
| C12 | H122 | sing | 1.09Å | 1.11Å | |
| C12 | H123 | sing | 1.09Å | 1.11Å | |
| C13 | H131 | sing | 1.09Å | 1.11Å | |
| C13 | H132 | sing | 1.09Å | 1.11Å | |
| C13 | H133 | sing | 1.09Å | 1.12Å | |
| O11 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C7 | F2 | 106.6° | 109.5° |
| F1 | C7 | F3 | 105.6° | 109.5° |
| F1 | C7 | C3 | 111.8° | 109.5° |
| F2 | C7 | F3 | 109.6° | 109.4° |
| F2 | C7 | C3 | 110.6° | 109.5° |
| F3 | C7 | C3 | 112.3° | 109.4° |
| C7 | C3 | C2 | 118.9° | 119.9° |
| C7 | C3 | C4 | 123.1° | 120.0° |
| C2 | C3 | C4 | 117.9° | 120.1° |
| C3 | C2 | C1 | 122.6° | 119.9° |
| C3 | C2 | H2 | 118.9° | 120.0° |
| C3 | C4 | N1 | 123.9° | 119.9° |
| C3 | C4 | C5 | 119.9° | 120.1° |
| C1 | C2 | H2 | 118.5° | 120.0° |
| C2 | C1 | C6 | 118.6° | 119.9° |
| C2 | C1 | N9 | 123.7° | 120.1° |
| N1 | C4 | C5 | 115.9° | 119.9° |
| C4 | N1 | O2 | 119.4° | 120.0° |
| C4 | N1 | O1 | 123.2° | 120.0° |
| C4 | C5 | C6 | 121.3° | 120.1° |
| C4 | C5 | H5 | 119.4° | 119.9° |
| O2 | N1 | O1 | 117.4° | 120.0° |
| C6 | C5 | H5 | 119.3° | 120.0° |
| C5 | C6 | C1 | 119.7° | 120.0° |
| C5 | C6 | H6 | 120.2° | 120.0° |
| C1 | C6 | H6 | 120.1° | 120.0° |
| C6 | C1 | N9 | 117.6° | 120.1° |
| C1 | N9 | C10 | 126.7° | 120.0° |
| C1 | N9 | HN9 | 116.7° | 120.0° |
| C10 | N9 | HN9 | 116.5° | 120.0° |
| N9 | C10 | O10 | 124.9° | 120.0° |
| N9 | C10 | C11 | 114.3° | 120.0° |
| O10 | C10 | C11 | 120.8° | 120.0° |
| C10 | C11 | C12 | 109.0° | 109.5° |
| C10 | C11 | C13 | 109.0° | 109.5° |
| C10 | C11 | O11 | 108.8° | 109.4° |
| C12 | C11 | C13 | 110.1° | 109.5° |
| C12 | C11 | O11 | 109.8° | 109.5° |
| C11 | C12 | H121 | 109.0° | 109.5° |
| C11 | C12 | H122 | 112.4° | 109.5° |
| C11 | C12 | H123 | 112.3° | 109.4° |
| C13 | C11 | O11 | 110.0° | 109.5° |
| C11 | C13 | H131 | 109.0° | 109.5° |
| C11 | C13 | H132 | 112.4° | 109.5° |
| C11 | C13 | H133 | 112.4° | 109.5° |
| C11 | O11 | H11 | 108.8° | 106.8° |
| H121 | C12 | H122 | 112.4° | 109.5° |
| H121 | C12 | H123 | 112.4° | 109.5° |
| H122 | C12 | H123 | 98.0° | 109.5° |
| H131 | C13 | H132 | 112.4° | 109.5° |
| H131 | C13 | H133 | 112.4° | 109.5° |
| H132 | C13 | H133 | 98.0° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C7 | F2 | F3 | 113.8° | 120.0° |
| F1 | C7 | F2 | C3 | 121.8° | 120.1° |
| F1 | C7 | F3 | C3 | 122.1° | 120.0° |
| F1 | C7 | C3 | C2 | 14.6° | 0.2° |
| F1 | C7 | C3 | C4 | 162.8° | 180.0° |
| F2 | C7 | F3 | C3 | 123.4° | 120.0° |
| F2 | C7 | C3 | C2 | 104.0° | 120.3° |
| F2 | C7 | C3 | C4 | 78.5° | 60.0° |
| F3 | C7 | C3 | C2 | 133.2° | 119.8° |
| F3 | C7 | C3 | C4 | 44.3° | 60.0° |
| C7 | C3 | C2 | C4 | 177.6° | 179.7° |
| C7 | C3 | C2 | C1 | 177.0° | 179.7° |
| C7 | C3 | C2 | H2 | 2.9° | 0.3° |
| C7 | C3 | C4 | N1 | 10.6° | 0.0° |
| C7 | C3 | C4 | C5 | 176.4° | 180.0° |
| C3 | C2 | C1 | H2 | 180.0° | 179.4° |
| C2 | C3 | C4 | N1 | 171.9° | 179.8° |
| C2 | C3 | C4 | C5 | 1.1° | 0.3° |
| C3 | C2 | C1 | C6 | 0.2° | 0.6° |
| C3 | C2 | C1 | N9 | 178.3° | 179.7° |
| C4 | C3 | C2 | C1 | 0.5° | 0.6° |
| C4 | C3 | C2 | H2 | 179.5° | 180.0° |
| C3 | C4 | N1 | C5 | 173.3° | 179.9° |
| C3 | C4 | N1 | O2 | 175.7° | 180.0° |
| C3 | C4 | N1 | O1 | 1.8° | 0.1° |
| C3 | C4 | C5 | C6 | 0.8° | 0.0° |
| C3 | C4 | C5 | H5 | 179.1° | 179.9° |
| C2 | C1 | C6 | C5 | 0.5° | 0.3° |
| C2 | C1 | C6 | N9 | 178.6° | 179.6° |
| C2 | C1 | C6 | H6 | 179.5° | 179.7° |
| C2 | C1 | N9 | C10 | 0.3° | 143.0° |
| C2 | C1 | N9 | HN9 | 179.7° | 36.9° |
| H2 | C2 | C1 | C6 | 179.8° | 180.0° |
| H2 | C2 | C1 | N9 | 1.8° | 0.3° |
| C4 | N1 | O2 | O1 | 177.7° | 179.9° |
| N1 | C4 | C5 | C6 | 172.7° | 179.9° |
| N1 | C4 | C5 | H5 | 7.3° | 0.0° |
| C5 | C4 | N1 | O2 | 11.0° | 0.0° |
| C5 | C4 | N1 | O1 | 171.5° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 0.1° | 0.0° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C5 | C6 | C1 | H6 | 180.0° | 180.0° |
| C5 | C6 | C1 | N9 | 178.1° | 180.0° |
| H5 | C5 | C6 | C1 | 179.9° | 179.9° |
| H5 | C5 | C6 | H6 | 0.0° | 0.1° |
| C6 | C1 | N9 | C10 | 178.2° | 37.3° |
| C6 | C1 | N9 | HN9 | 1.8° | 142.7° |
| H6 | C6 | C1 | N9 | 1.9° | 0.1° |
| C1 | N9 | C10 | HN9 | 180.0° | 179.9° |
| C1 | N9 | C10 | O10 | 0.4° | 5.5° |
| C1 | N9 | C10 | C11 | 179.9° | 174.4° |
| N9 | C10 | O10 | C11 | 179.4° | 179.9° |
| N9 | C10 | C11 | C12 | 113.5° | 60.0° |
| N9 | C10 | C11 | C13 | 126.3° | 60.1° |
| N9 | C10 | C11 | O11 | 6.2° | 180.0° |
| HN9 | N9 | C10 | O10 | 179.6° | 174.4° |
| HN9 | N9 | C10 | C11 | 0.1° | 5.6° |
| O10 | C10 | C11 | C12 | 66.0° | 120.0° |
| O10 | C10 | C11 | C13 | 54.2° | 120.0° |
| O10 | C10 | C11 | O11 | 174.3° | 0.0° |
| C10 | C11 | C12 | C13 | 119.6° | 120.0° |
| C10 | C11 | C12 | O11 | 119.1° | 120.0° |
| C10 | C11 | C13 | O11 | 119.3° | 120.0° |
| C10 | C11 | C12 | H121 | 180.0° | 60.0° |
| C10 | C11 | C12 | H122 | 54.7° | 60.0° |
| C10 | C11 | C12 | H123 | 54.7° | 180.0° |
| C10 | C11 | C13 | H131 | 180.0° | 180.0° |
| C10 | C11 | C13 | H132 | 54.7° | 59.9° |
| C10 | C11 | C13 | H133 | 54.7° | 60.0° |
| C10 | C11 | O11 | H11 | 179.9° | 180.0° |
| C12 | C11 | C13 | O11 | 121.2° | 120.0° |
| C11 | C12 | H121 | H122 | 125.2° | 120.0° |
| C11 | C12 | H121 | H123 | 125.3° | 120.0° |
| C11 | C12 | H122 | H123 | 118.2° | 120.0° |
| C12 | C11 | C13 | H131 | 60.5° | 60.0° |
| C12 | C11 | C13 | H132 | 64.9° | 180.0° |
| C12 | C11 | C13 | H133 | 174.3° | 60.0° |
| C12 | C11 | O11 | H11 | 60.8° | 60.0° |
| C13 | C11 | C12 | H121 | 60.5° | 60.0° |
| C13 | C11 | C12 | H122 | 174.3° | 180.0° |
| C13 | C11 | C12 | H123 | 64.8° | 60.0° |
| C11 | C13 | H131 | H132 | 125.3° | 120.1° |
| C11 | C13 | H131 | H133 | 125.3° | 120.0° |
| C11 | C13 | H132 | H133 | 118.3° | 120.0° |
| C13 | C11 | O11 | H11 | 60.5° | 60.0° |
| O11 | C11 | C12 | H121 | 60.8° | 180.0° |
| O11 | C11 | C12 | H122 | 64.4° | 60.0° |
| O11 | C11 | C12 | H123 | 173.8° | 60.0° |
| O11 | C11 | C13 | H131 | 60.7° | 60.0° |
| O11 | C11 | C13 | H132 | 174.0° | 60.0° |
| O11 | C11 | C13 | H133 | 64.6° | 180.0° |
| H121 | C12 | H122 | H123 | 118.4° | 120.0° |
| H131 | C13 | H132 | H133 | 118.3° | 120.0° |
