LVL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C8 | trip | 1.14Å | 1.14Å | |
| C8 | C7 | sing | 1.47Å | 1.46Å | |
| C7 | C6 | sing | 1.51Å | 1.48Å | |
| C5 | C6 | doub | 1.34Å | 1.36Å | Aromatic |
| C5 | N | sing | 1.37Å | 1.37Å | Aromatic |
| C6 | C9 | sing | 1.46Å | 1.44Å | Aromatic |
| N | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | C4 | doub | 1.41Å | 1.41Å | Aromatic |
| C10 | C1 | doub | 1.37Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| F2 | C | sing | 1.40Å | 1.33Å | |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.50Å | |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C | F1 | sing | 1.40Å | 1.31Å | |
| C | F | sing | 1.40Å | 1.32Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| N | H6 | sing | 0.97Å | 1.00Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C8 | C7 | 175.0° | 179.9° |
| C8 | C7 | C6 | 109.4° | 109.5° |
| C8 | C7 | H4 | 109.5° | 109.4° |
| C8 | C7 | H5 | 109.5° | 109.5° |
| C7 | C6 | C5 | 127.2° | 126.5° |
| C7 | C6 | C9 | 126.4° | 126.5° |
| C6 | C7 | H4 | 109.5° | 109.5° |
| C6 | C7 | H5 | 109.5° | 109.5° |
| C6 | C5 | N | 110.2° | 109.9° |
| C5 | C6 | C9 | 106.3° | 107.0° |
| C6 | C5 | H3 | 124.9° | 125.0° |
| C5 | N | C4 | 108.9° | 109.9° |
| N | C5 | H3 | 124.9° | 125.0° |
| C5 | N | H6 | 125.5° | 125.0° |
| C6 | C9 | C10 | 134.2° | 134.0° |
| C6 | C9 | C4 | 107.1° | 106.1° |
| N | C4 | C9 | 107.5° | 107.1° |
| N | C4 | C3 | 130.8° | 133.5° |
| C4 | N | H6 | 125.5° | 125.1° |
| C10 | C9 | C4 | 118.7° | 119.9° |
| C9 | C10 | C1 | 120.3° | 119.8° |
| C9 | C10 | H7 | 119.8° | 120.1° |
| C9 | C4 | C3 | 121.7° | 119.3° |
| C10 | C1 | C2 | 119.8° | 120.5° |
| C10 | C1 | C | 119.5° | 119.8° |
| C1 | C10 | H7 | 119.8° | 120.1° |
| C4 | C3 | C2 | 118.1° | 119.8° |
| C4 | C3 | H2 | 120.9° | 120.1° |
| F2 | C | C1 | 112.7° | 109.5° |
| F2 | C | F1 | 106.0° | 109.5° |
| F2 | C | F | 106.6° | 109.5° |
| C2 | C1 | C | 120.7° | 119.8° |
| C1 | C2 | C3 | 121.4° | 120.7° |
| C1 | C2 | H1 | 119.3° | 119.7° |
| C1 | C | F1 | 112.3° | 109.5° |
| C1 | C | F | 113.8° | 109.5° |
| C3 | C2 | H1 | 119.3° | 119.7° |
| C2 | C3 | H2 | 121.0° | 120.1° |
| F1 | C | F | 104.7° | 109.5° |
| H4 | C7 | H5 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C8 | C7 | C6 | 38.5° | 115.2° |
| N1 | C8 | C7 | H4 | 81.5° | 124.7° |
| N1 | C8 | C7 | H5 | 158.5° | 4.8° |
| C8 | C7 | C6 | H4 | 120.0° | 120.0° |
| C8 | C7 | C6 | H5 | 120.0° | 120.1° |
| C8 | C7 | C6 | C5 | 110.2° | 95.0° |
| C8 | C7 | C6 | C9 | 65.0° | 85.3° |
| C8 | C7 | H4 | H5 | 120.0° | 120.0° |
| C7 | C6 | C5 | C9 | 176.0° | 179.8° |
| C7 | C6 | C5 | N | 175.4° | 180.0° |
| C7 | C6 | C9 | C10 | 2.9° | 0.5° |
| C7 | C6 | C9 | C4 | 175.9° | 180.0° |
| C7 | C6 | C5 | H3 | 4.7° | 0.2° |
| C6 | C7 | H4 | H5 | 120.1° | 120.0° |
| C6 | C5 | N | H3 | 180.0° | 179.8° |
| C6 | C5 | N | C4 | 1.0° | 0.1° |
| C5 | C6 | C9 | C10 | 178.9° | 179.7° |
| C5 | C6 | C9 | C4 | 0.1° | 0.2° |
| C5 | C6 | C7 | H4 | 129.8° | 25.0° |
| C5 | C6 | C7 | H5 | 9.8° | 145.0° |
| C6 | C5 | N | H6 | 179.1° | 179.9° |
| N | C5 | C6 | C9 | 0.6° | 0.2° |
| C5 | N | C4 | H6 | 180.0° | 180.0° |
| C5 | N | C4 | C9 | 0.9° | 0.0° |
| C5 | N | C4 | C3 | 179.5° | 180.0° |
| C6 | C9 | C4 | N | 0.5° | 0.2° |
| C6 | C9 | C10 | C4 | 178.7° | 179.4° |
| C6 | C9 | C10 | C1 | 179.6° | 180.0° |
| C6 | C9 | C4 | C3 | 179.9° | 179.9° |
| C9 | C6 | C5 | H3 | 179.4° | 180.0° |
| C9 | C6 | C7 | H4 | 55.0° | 154.8° |
| C9 | C6 | C7 | H5 | 175.0° | 34.8° |
| C6 | C9 | C10 | H7 | 0.4° | 0.1° |
| N | C4 | C9 | C10 | 178.6° | 179.7° |
| N | C4 | C9 | C3 | 179.7° | 180.0° |
| N | C4 | C3 | C2 | 179.2° | 180.0° |
| N | C4 | C3 | H2 | 0.8° | 0.0° |
| C4 | N | C5 | H3 | 179.0° | 180.0° |
| C9 | C10 | C1 | H7 | 180.0° | 179.9° |
| C10 | C9 | C4 | C3 | 1.1° | 0.3° |
| C9 | C10 | C1 | C2 | 0.1° | 0.6° |
| C9 | C10 | C1 | C | 178.7° | 179.8° |
| C4 | C9 | C10 | C1 | 0.9° | 0.6° |
| C9 | C4 | C3 | C2 | 0.3° | 0.0° |
| C9 | C4 | C3 | H2 | 179.7° | 179.9° |
| C9 | C4 | N | H6 | 179.1° | 179.9° |
| C4 | C9 | C10 | H7 | 179.1° | 179.5° |
| C10 | C1 | C | F2 | 62.2° | 59.7° |
| C10 | C1 | C2 | C | 178.6° | 179.7° |
| C10 | C1 | C2 | C3 | 0.9° | 0.3° |
| C10 | C1 | C | F1 | 57.4° | 179.7° |
| C10 | C1 | C | F | 176.1° | 60.3° |
| C10 | C1 | C2 | H1 | 179.1° | 179.7° |
| C4 | C3 | C2 | C1 | 0.7° | 0.0° |
| C4 | C3 | C2 | H2 | 180.0° | 179.9° |
| C4 | C3 | C2 | H1 | 179.4° | 179.9° |
| C3 | C4 | N | H6 | 0.5° | 0.0° |
| F2 | C | C1 | C2 | 119.2° | 120.0° |
| F2 | C | C1 | F1 | 119.6° | 120.0° |
| F2 | C | C1 | F | 121.6° | 120.0° |
| F2 | C | F1 | F | 112.5° | 120.0° |
| C1 | C2 | C3 | H1 | 180.0° | 179.9° |
| C2 | C1 | C | F1 | 121.2° | 0.0° |
| C2 | C1 | C | F | 2.5° | 120.0° |
| C1 | C2 | C3 | H2 | 179.3° | 180.0° |
| C2 | C1 | C10 | H7 | 179.9° | 179.5° |
| C | C1 | C2 | C3 | 179.5° | 179.9° |
| C1 | C | F1 | F | 124.0° | 120.0° |
| C | C1 | C2 | H1 | 0.5° | 0.0° |
| C | C1 | C10 | H7 | 1.3° | 0.2° |
| H1 | C2 | C3 | H2 | 0.7° | 0.1° |
| H3 | C5 | N | H6 | 0.9° | 0.1° |
