VVF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F | C9 | sing | 1.40Å | 1.36Å | |
| F2 | C9 | sing | 1.40Å | 1.33Å | |
| C9 | F1 | sing | 1.40Å | 1.34Å | |
| C9 | C2 | sing | 1.51Å | 1.51Å | |
| N1 | C8 | trip | 1.14Å | 1.15Å | |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.37Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | N | sing | 1.40Å | 1.41Å | |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.47Å | 1.45Å | |
| N | C6 | sing | 1.35Å | 1.39Å | |
| C | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.53Å | |
| C6 | O | doub | 1.21Å | 1.22Å | |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C | H6 | sing | 1.08Å | 1.08Å | |
| N | H7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F | C9 | F2 | 106.4° | 109.5° |
| F | C9 | F1 | 106.3° | 109.5° |
| F | C9 | C2 | 110.7° | 109.4° |
| F2 | C9 | F1 | 102.3° | 109.5° |
| F2 | C9 | C2 | 116.6° | 109.5° |
| F1 | C9 | C2 | 113.7° | 109.5° |
| C9 | C2 | C3 | 114.5° | 120.0° |
| C9 | C2 | C1 | 122.9° | 119.9° |
| N1 | C8 | C7 | 178.8° | 180.0° |
| C3 | C2 | C1 | 122.6° | 120.1° |
| C2 | C3 | C4 | 118.7° | 119.9° |
| C2 | C3 | H5 | 120.6° | 120.0° |
| C2 | C1 | C | 117.7° | 120.1° |
| C2 | C1 | H3 | 121.1° | 119.9° |
| C3 | C4 | N | 118.9° | 120.0° |
| C3 | C4 | C5 | 119.4° | 119.9° |
| C4 | C3 | H5 | 120.7° | 120.1° |
| C1 | C | C5 | 121.3° | 120.1° |
| C | C1 | H3 | 121.1° | 120.0° |
| C1 | C | H6 | 119.4° | 119.9° |
| N | C4 | C5 | 121.6° | 120.1° |
| C4 | N | C6 | 123.4° | 120.0° |
| C4 | N | H7 | 118.3° | 120.0° |
| C4 | C5 | C | 120.3° | 119.9° |
| C4 | C5 | H4 | 119.9° | 120.0° |
| C8 | C7 | C6 | 112.4° | 109.5° |
| C8 | C7 | H1 | 108.7° | 109.5° |
| C8 | C7 | H2 | 108.8° | 109.5° |
| N | C6 | C7 | 116.0° | 120.0° |
| N | C6 | O | 123.6° | 120.0° |
| C6 | N | H7 | 118.3° | 120.0° |
| C | C5 | H4 | 119.8° | 120.0° |
| C5 | C | H6 | 119.4° | 120.0° |
| C7 | C6 | O | 120.4° | 120.0° |
| C6 | C7 | H1 | 108.7° | 109.5° |
| C6 | C7 | H2 | 108.7° | 109.4° |
| H1 | C7 | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F | C9 | F2 | F1 | 111.4° | 120.0° |
| F | C9 | F2 | C2 | 124.0° | 120.0° |
| F | C9 | F1 | C2 | 122.0° | 120.0° |
| F | C9 | C2 | C3 | 26.3° | 30.0° |
| F | C9 | C2 | C1 | 151.9° | 150.0° |
| F2 | C9 | F1 | C2 | 126.6° | 120.0° |
| F2 | C9 | C2 | C3 | 148.1° | 150.0° |
| F2 | C9 | C2 | C1 | 30.1° | 30.0° |
| F1 | C9 | C2 | C3 | 93.2° | 90.0° |
| F1 | C9 | C2 | C1 | 88.6° | 90.0° |
| C9 | C2 | C3 | C1 | 178.2° | 180.0° |
| C9 | C2 | C3 | C4 | 177.9° | 179.4° |
| C9 | C2 | C1 | C | 177.4° | 180.0° |
| C9 | C2 | C1 | H3 | 2.6° | 0.3° |
| C9 | C2 | C3 | H5 | 2.1° | 0.3° |
| N1 | C8 | C7 | C6 | 46.6° | 128.7° |
| N1 | C8 | C7 | H1 | 167.0° | 8.7° |
| N1 | C8 | C7 | H2 | 73.9° | 111.4° |
| C2 | C3 | C4 | H5 | 180.0° | 179.8° |
| C3 | C2 | C1 | C | 0.6° | 0.0° |
| C2 | C3 | C4 | N | 177.1° | 179.7° |
| C2 | C3 | C4 | C5 | 0.4° | 0.8° |
| C3 | C2 | C1 | H3 | 179.4° | 179.7° |
| C1 | C2 | C3 | C4 | 0.3° | 0.5° |
| C2 | C1 | C | H3 | 180.0° | 179.7° |
| C2 | C1 | C | C5 | 0.3° | 0.3° |
| C1 | C2 | C3 | H5 | 179.7° | 179.7° |
| C2 | C1 | C | H6 | 179.7° | 179.7° |
| C3 | C4 | N | C5 | 177.5° | 179.5° |
| C3 | C4 | N | C6 | 162.3° | 33.5° |
| C3 | C4 | C5 | C | 0.7° | 0.5° |
| C3 | C4 | C5 | H4 | 179.3° | 179.5° |
| C3 | C4 | N | H7 | 17.8° | 146.4° |
| C1 | C | C5 | C4 | 0.4° | 0.0° |
| C1 | C | C5 | H6 | 180.0° | 180.0° |
| C1 | C | C5 | H4 | 179.6° | 180.0° |
| C4 | N | C6 | H7 | 180.0° | 179.9° |
| N | C4 | C5 | C | 176.7° | 180.0° |
| C4 | N | C6 | C7 | 179.9° | 174.8° |
| C4 | N | C6 | O | 0.0° | 5.3° |
| N | C4 | C5 | H4 | 3.2° | 0.0° |
| N | C4 | C3 | H5 | 2.9° | 0.1° |
| C5 | C4 | N | C6 | 15.2° | 147.0° |
| C4 | C5 | C | H4 | 180.0° | 180.0° |
| C5 | C4 | C3 | H5 | 179.6° | 179.4° |
| C4 | C5 | C | H6 | 179.6° | 180.0° |
| C5 | C4 | N | H7 | 164.8° | 33.1° |
| C8 | C7 | C6 | N | 61.7° | 180.0° |
| C8 | C7 | C6 | H1 | 120.4° | 120.0° |
| C8 | C7 | C6 | H2 | 120.5° | 120.0° |
| C8 | C7 | C6 | O | 118.4° | 0.0° |
| C8 | C7 | H1 | H2 | 118.7° | 120.0° |
| N | C6 | C7 | O | 179.9° | 179.9° |
| N | C6 | C7 | H1 | 58.8° | 59.9° |
| N | C6 | C7 | H2 | 177.9° | 60.1° |
| C5 | C | C1 | H3 | 179.7° | 180.0° |
| C6 | C7 | H1 | H2 | 118.7° | 120.0° |
| C7 | C6 | N | H7 | 0.1° | 5.2° |
| O | C6 | C7 | H1 | 121.1° | 120.0° |
| O | C6 | C7 | H2 | 2.0° | 120.0° |
| O | C6 | N | H7 | 180.0° | 174.7° |
| H3 | C1 | C | H6 | 0.3° | 0.0° |
| H4 | C5 | C | H6 | 0.4° | 0.0° |
