VLI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C | C1 | sing | 1.51Å | 1.48Å | |
| O1 | C8 | sing | 1.43Å | 1.36Å | |
| C3 | C4 | sing | 1.38Å | 1.36Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C8 | sing | 1.51Å | 1.47Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| F1 | C9 | sing | 1.40Å | 1.31Å | |
| C6 | C5 | sing | 1.39Å | 1.35Å | Aromatic |
| C8 | C9 | sing | 1.53Å | 1.55Å | |
| C8 | C7 | sing | 1.51Å | 1.51Å | |
| C5 | N | sing | 1.40Å | 1.38Å | |
| F | C9 | sing | 1.40Å | 1.33Å | |
| C9 | F2 | sing | 1.40Å | 1.30Å | |
| C7 | N | sing | 1.34Å | 1.37Å | |
| C7 | O | doub | 1.21Å | 1.17Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| N | H5 | sing | 0.97Å | 1.00Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | C1 | 120.3° | 119.8° |
| C2 | C3 | C4 | 117.4° | 119.9° |
| C2 | C3 | H3 | 121.3° | 120.0° |
| C3 | C2 | H4 | 119.8° | 120.1° |
| C2 | C1 | C | 120.6° | 119.8° |
| C2 | C1 | C6 | 121.8° | 120.4° |
| C1 | C2 | H4 | 119.9° | 120.1° |
| C | C1 | C6 | 117.6° | 119.8° |
| C1 | C | H6 | 109.5° | 109.4° |
| C1 | C | H7 | 109.4° | 109.5° |
| C1 | C | H8 | 109.5° | 109.5° |
| O1 | C8 | C4 | 114.4° | 110.6° |
| O1 | C8 | C9 | 109.2° | 110.5° |
| O1 | C8 | C7 | 105.5° | 110.5° |
| C8 | O1 | H1 | 109.5° | 114.0° |
| C3 | C4 | C8 | 130.6° | 132.8° |
| C3 | C4 | C5 | 121.6° | 120.8° |
| C4 | C3 | H3 | 121.3° | 120.1° |
| C1 | C6 | C5 | 116.8° | 120.1° |
| C1 | C6 | H2 | 121.6° | 120.0° |
| C8 | C4 | C5 | 107.6° | 106.4° |
| C4 | C8 | C9 | 114.3° | 110.5° |
| C4 | C8 | C7 | 102.1° | 104.1° |
| C4 | C5 | C6 | 122.0° | 118.9° |
| C4 | C5 | N | 110.0° | 110.2° |
| F1 | C9 | C8 | 113.3° | 109.5° |
| F1 | C9 | F | 105.5° | 109.5° |
| F1 | C9 | F2 | 106.7° | 109.5° |
| C6 | C5 | N | 127.9° | 130.8° |
| C5 | C6 | H2 | 121.6° | 119.9° |
| C9 | C8 | C7 | 110.9° | 110.5° |
| C8 | C9 | F | 114.2° | 109.5° |
| C8 | C9 | F2 | 110.4° | 109.4° |
| C8 | C7 | N | 107.7° | 107.1° |
| C8 | C7 | O | 127.1° | 126.5° |
| C5 | N | C7 | 110.1° | 112.2° |
| C5 | N | H5 | 124.9° | 123.9° |
| F | C9 | F2 | 106.1° | 109.5° |
| N | C7 | O | 125.1° | 126.4° |
| C7 | N | H5 | 125.0° | 123.9° |
| H6 | C | H7 | 109.5° | 109.5° |
| H6 | C | H8 | 109.5° | 109.5° |
| H7 | C | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | C1 | H4 | 180.0° | 180.0° |
| C3 | C2 | C1 | C | 176.8° | 179.9° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C3 | C2 | C1 | C6 | 1.7° | 0.0° |
| C2 | C3 | C4 | C8 | 172.0° | 180.0° |
| C2 | C3 | C4 | C5 | 2.4° | 0.0° |
| C2 | C1 | C | C6 | 178.6° | 179.9° |
| C1 | C2 | C3 | C4 | 0.3° | 0.0° |
| C2 | C1 | C6 | C5 | 0.3° | 0.1° |
| C2 | C1 | C6 | H2 | 179.7° | 180.0° |
| C1 | C2 | C3 | H3 | 179.6° | 180.0° |
| C2 | C1 | C | H6 | 89.3° | 90.1° |
| C2 | C1 | C | H7 | 150.7° | 29.9° |
| C2 | C1 | C | H8 | 30.8° | 150.0° |
| C | C1 | C6 | C5 | 178.3° | 180.0° |
| C | C1 | C6 | H2 | 1.7° | 0.1° |
| C | C1 | C2 | H4 | 3.2° | 0.0° |
| C1 | C | H6 | H7 | 120.0° | 120.0° |
| C1 | C | H6 | H8 | 120.0° | 120.0° |
| C1 | C | H7 | H8 | 120.0° | 120.1° |
| O1 | C8 | C4 | C3 | 77.4° | 61.3° |
| O1 | C8 | C4 | C9 | 126.9° | 122.7° |
| O1 | C8 | C4 | C7 | 113.4° | 118.7° |
| O1 | C8 | C4 | C5 | 97.6° | 118.7° |
| O1 | C8 | C9 | F1 | 86.7° | 178.8° |
| O1 | C8 | C9 | C7 | 115.8° | 122.6° |
| O1 | C8 | C9 | F | 34.2° | 58.8° |
| O1 | C8 | C9 | F2 | 153.6° | 61.2° |
| O1 | C8 | C7 | N | 106.3° | 118.8° |
| O1 | C8 | C7 | O | 75.4° | 61.5° |
| C3 | C4 | C8 | C5 | 175.0° | 180.0° |
| C3 | C4 | C5 | C6 | 4.1° | 0.0° |
| C3 | C4 | C8 | C9 | 49.5° | 61.4° |
| C3 | C4 | C8 | C7 | 169.2° | 180.0° |
| C3 | C4 | C5 | N | 171.4° | 180.0° |
| C4 | C3 | C2 | H4 | 179.6° | 180.0° |
| C1 | C6 | C5 | C4 | 2.6° | 0.0° |
| C1 | C6 | C5 | H2 | 180.0° | 179.9° |
| C1 | C6 | C5 | N | 172.0° | 179.9° |
| C6 | C1 | C2 | H4 | 178.3° | 179.9° |
| C6 | C1 | C | H6 | 89.3° | 90.1° |
| C6 | C1 | C | H7 | 30.7° | 150.0° |
| C6 | C1 | C | H8 | 150.6° | 29.9° |
| C4 | C8 | C9 | F1 | 42.8° | 56.1° |
| C8 | C4 | C5 | C6 | 171.5° | 180.0° |
| C4 | C8 | C9 | C7 | 114.7° | 114.6° |
| C8 | C4 | C5 | N | 13.1° | 0.0° |
| C4 | C8 | C9 | F | 163.7° | 63.9° |
| C4 | C8 | C9 | F2 | 76.9° | 176.1° |
| C4 | C8 | C7 | N | 13.5° | 0.0° |
| C4 | C8 | C7 | O | 164.7° | 179.7° |
| C4 | C8 | O1 | H1 | 133.6° | 178.0° |
| C8 | C4 | C3 | H3 | 8.0° | 0.1° |
| C4 | C5 | C6 | N | 174.6° | 180.0° |
| C5 | C4 | C8 | C9 | 135.5° | 118.6° |
| C5 | C4 | C8 | C7 | 15.8° | 0.0° |
| C4 | C5 | N | C7 | 4.1° | 0.0° |
| C4 | C5 | C6 | H2 | 177.4° | 180.0° |
| C5 | C4 | C3 | H3 | 177.6° | 180.0° |
| C4 | C5 | N | H5 | 175.9° | 179.8° |
| F1 | C9 | C8 | F | 120.9° | 120.0° |
| F1 | C9 | C8 | F2 | 119.7° | 120.0° |
| F1 | C9 | C8 | C7 | 157.5° | 58.5° |
| F1 | C9 | F | F2 | 113.1° | 120.0° |
| C6 | C5 | N | C7 | 179.2° | 180.0° |
| C6 | C5 | N | H5 | 0.8° | 0.2° |
| C8 | C9 | F | F2 | 121.9° | 120.0° |
| C9 | C8 | C7 | N | 135.6° | 118.6° |
| C9 | C8 | C7 | O | 42.6° | 61.1° |
| C9 | C8 | O1 | H1 | 96.9° | 59.4° |
| C8 | C7 | N | C5 | 6.4° | 0.0° |
| C7 | C8 | C9 | F | 81.6° | 178.5° |
| C7 | C8 | C9 | F2 | 37.8° | 61.5° |
| C8 | C7 | N | O | 178.3° | 179.7° |
| C7 | C8 | O1 | H1 | 22.2° | 63.3° |
| C8 | C7 | N | H5 | 173.6° | 179.8° |
| C5 | N | C7 | H5 | 180.0° | 179.8° |
| C5 | N | C7 | O | 171.9° | 179.7° |
| N | C5 | C6 | H2 | 8.0° | 0.0° |
| O | C7 | N | H5 | 8.1° | 0.1° |
| H3 | C3 | C2 | H4 | 0.4° | 0.1° |
| H6 | C | H7 | H8 | 120.0° | 120.0° |
