VKL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N1 | sing | 1.46Å | 1.43Å | |
| C4 | C8 | doub | 1.40Å | 1.50Å | Aromatic |
| C4 | N | sing | 1.33Å | 1.29Å | Aromatic |
| C4 | C3 | sing | 1.48Å | 1.48Å | |
| C5 | N1 | sing | 1.34Å | 1.36Å | Aromatic |
| C5 | N2 | sing | 1.39Å | 1.28Å | |
| C5 | N3 | doub | 1.33Å | 1.34Å | Aromatic |
| C6 | C7 | sing | 1.55Å | 1.53Å | |
| C6 | N2 | sing | 1.48Å | 1.47Å | |
| N1 | N | doub | 1.28Å | 1.39Å | Aromatic |
| C7 | N3 | sing | 1.47Å | 1.47Å | |
| C8 | N3 | sing | 1.32Å | 1.46Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | F1 | sing | 1.35Å | 1.35Å | |
| C9 | F | sing | 1.35Å | 1.35Å | |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N2 | H9 | sing | 1.01Å | 1.00Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H15 | sing | 1.08Å | 1.08Å | |
| C9 | C10 | doub | 1.39Å | 1.37Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C9 | sing | 1.39Å | 1.37Å | Aromatic |
| C1 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N1 | C5 | 121.5° | 119.0° |
| C | N1 | N | 115.9° | 119.0° |
| N1 | C | H1 | 109.5° | 109.5° |
| N1 | C | H3 | 109.4° | 109.5° |
| N1 | C | H2 | 109.5° | 109.5° |
| C8 | C4 | N | 125.3° | 118.7° |
| C8 | C4 | C3 | 117.4° | 120.7° |
| C4 | C8 | N3 | 108.6° | 118.9° |
| C4 | C8 | H8 | 125.7° | 120.5° |
| N | C4 | C3 | 117.2° | 120.7° |
| C4 | N | N1 | 118.0° | 120.5° |
| C4 | C3 | C11 | 120.1° | 120.0° |
| C4 | C3 | C2 | 120.5° | 120.1° |
| N1 | C5 | N2 | 126.0° | 128.3° |
| N1 | C5 | N3 | 118.9° | 119.7° |
| C5 | N1 | N | 122.6° | 122.0° |
| N2 | C5 | N3 | 115.0° | 112.0° |
| C5 | N2 | C6 | 107.2° | 106.9° |
| C5 | N2 | H9 | 126.4° | 111.1° |
| C5 | N3 | C7 | 108.9° | 109.6° |
| C5 | N3 | C8 | 122.6° | 120.2° |
| C7 | C6 | N2 | 105.3° | 101.5° |
| C6 | C7 | N3 | 99.9° | 102.8° |
| C7 | C6 | H4 | 110.5° | 111.0° |
| C7 | C6 | H5 | 110.5° | 111.0° |
| C6 | C7 | H6 | 111.8° | 110.7° |
| C6 | C7 | H7 | 111.8° | 110.7° |
| N2 | C6 | H4 | 110.5° | 111.0° |
| N2 | C6 | H5 | 110.5° | 111.0° |
| C6 | N2 | H9 | 126.4° | 111.0° |
| C7 | N3 | C8 | 122.8° | 130.2° |
| N3 | C7 | H6 | 111.8° | 110.8° |
| N3 | C7 | H7 | 111.8° | 110.7° |
| N3 | C8 | H8 | 125.7° | 120.6° |
| C10 | C11 | C3 | 118.8° | 119.8° |
| C11 | C10 | F1 | 120.5° | 120.0° |
| C10 | C11 | H10 | 120.6° | 120.1° |
| C11 | C10 | C9 | 121.2° | 120.1° |
| C11 | C3 | C2 | 119.3° | 119.9° |
| C3 | C11 | H10 | 120.6° | 120.1° |
| F1 | C10 | C9 | 118.3° | 119.9° |
| F | C9 | C10 | 119.2° | 120.0° |
| F | C9 | C1 | 119.9° | 119.9° |
| C3 | C2 | H15 | 119.5° | 120.1° |
| C3 | C2 | C1 | 120.9° | 119.9° |
| H1 | C | H3 | 109.5° | 109.4° |
| H1 | C | H2 | 109.4° | 109.5° |
| H3 | C | H2 | 109.5° | 109.5° |
| H4 | C6 | H5 | 109.5° | 110.9° |
| H6 | C7 | H7 | 109.5° | 110.8° |
| H15 | C2 | C1 | 119.5° | 120.0° |
| C10 | C9 | C1 | 120.9° | 120.2° |
| C2 | C1 | C9 | 118.9° | 120.1° |
| C2 | C1 | H11 | 120.6° | 119.9° |
| C9 | C1 | H11 | 120.6° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N1 | N | C4 | 173.0° | 179.9° |
| C | N1 | C5 | N | 178.8° | 180.0° |
| C | N1 | C5 | N2 | 2.9° | 0.3° |
| C | N1 | C5 | N3 | 179.5° | 179.9° |
| N1 | C | H1 | H3 | 120.0° | 119.9° |
| N1 | C | H1 | H2 | 120.0° | 120.1° |
| N1 | C | H3 | H2 | 120.0° | 120.1° |
| C8 | C4 | N | C3 | 177.4° | 179.7° |
| C4 | C8 | N3 | C5 | 23.9° | 0.2° |
| C8 | C4 | N | N1 | 2.8° | 0.2° |
| C4 | C8 | N3 | C7 | 174.3° | 179.6° |
| C4 | C8 | N3 | H8 | 180.0° | 179.9° |
| C8 | C4 | C3 | C11 | 154.8° | 179.9° |
| C8 | C4 | C3 | C2 | 28.4° | 0.0° |
| C4 | N | N1 | C5 | 5.8° | 0.1° |
| N | C4 | C8 | N3 | 16.3° | 0.1° |
| N | C4 | C3 | C11 | 27.6° | 0.3° |
| N | C4 | C3 | C2 | 149.2° | 179.7° |
| N | C4 | C8 | H8 | 163.6° | 179.9° |
| C3 | C4 | N | N1 | 179.8° | 179.9° |
| C3 | C4 | C8 | N3 | 166.3° | 179.7° |
| C4 | C3 | C11 | C10 | 175.5° | 180.0° |
| C4 | C3 | C11 | C2 | 176.8° | 180.0° |
| C3 | C4 | C8 | H8 | 13.7° | 0.4° |
| C4 | C3 | C11 | H10 | 4.5° | 0.2° |
| C4 | C3 | C2 | H15 | 5.0° | 0.0° |
| C4 | C3 | C2 | C1 | 175.0° | 180.0° |
| N1 | C5 | N2 | N3 | 176.7° | 179.8° |
| N1 | C5 | N2 | C6 | 174.6° | 162.5° |
| N1 | C5 | N3 | C7 | 172.3° | 179.6° |
| N1 | C5 | N3 | C8 | 18.3° | 0.3° |
| C5 | N1 | C | H1 | 178.9° | 90.1° |
| C5 | N1 | C | H3 | 61.1° | 150.0° |
| C5 | N1 | C | H2 | 58.9° | 30.0° |
| N1 | C5 | N2 | H9 | 5.4° | 41.2° |
| C5 | N2 | C6 | C7 | 13.4° | 25.7° |
| C5 | N2 | C6 | H9 | 180.0° | 121.3° |
| N2 | C5 | N1 | N | 178.3° | 179.7° |
| N2 | C5 | N3 | C7 | 10.7° | 0.6° |
| N2 | C5 | N3 | C8 | 164.8° | 179.6° |
| C5 | N2 | C6 | H4 | 105.9° | 143.8° |
| C5 | N2 | C6 | H5 | 132.8° | 92.3° |
| C5 | N3 | C7 | C6 | 17.5° | 15.7° |
| N3 | C5 | N2 | C6 | 2.1° | 17.7° |
| N3 | C5 | N1 | N | 1.7° | 0.2° |
| C5 | N3 | C7 | C8 | 153.9° | 179.8° |
| C5 | N3 | C7 | H6 | 100.9° | 134.0° |
| C5 | N3 | C7 | H7 | 136.0° | 102.6° |
| C5 | N3 | C8 | H8 | 156.1° | 179.7° |
| N3 | C5 | N2 | H9 | 177.9° | 139.0° |
| C7 | C6 | N2 | H4 | 119.3° | 118.1° |
| C7 | C6 | N2 | H5 | 119.3° | 118.0° |
| C6 | C7 | N3 | H6 | 118.4° | 118.3° |
| C6 | C7 | N3 | H7 | 118.5° | 118.3° |
| C6 | C7 | N3 | C8 | 171.5° | 164.1° |
| C7 | C6 | H4 | H5 | 121.9° | 123.9° |
| C6 | C7 | H6 | H7 | 124.5° | 123.3° |
| C7 | C6 | N2 | H9 | 166.6° | 147.0° |
| N2 | C6 | C7 | N3 | 18.1° | 24.5° |
| N2 | C6 | H4 | H5 | 121.9° | 124.0° |
| N2 | C6 | C7 | H6 | 100.3° | 142.9° |
| N2 | C6 | C7 | H7 | 136.6° | 93.9° |
| N | N1 | C | H1 | 0.0° | 90.0° |
| N | N1 | C | H3 | 120.0° | 29.9° |
| N | N1 | C | H2 | 120.0° | 150.0° |
| N3 | C7 | C6 | H4 | 101.2° | 142.5° |
| N3 | C7 | C6 | H5 | 137.5° | 93.6° |
| N3 | C7 | H6 | H7 | 124.4° | 123.3° |
| C7 | N3 | C8 | H8 | 5.6° | 0.5° |
| C8 | N3 | C7 | H6 | 53.0° | 45.8° |
| C8 | N3 | C7 | H7 | 70.1° | 77.6° |
| C10 | C11 | C3 | H10 | 180.0° | 179.7° |
| C11 | C10 | F1 | C9 | 179.3° | 179.9° |
| C11 | C10 | C9 | F | 178.1° | 180.0° |
| C10 | C11 | C3 | C2 | 1.3° | 0.0° |
| C11 | C10 | C9 | C1 | 1.3° | 0.1° |
| C3 | C11 | C10 | F1 | 179.1° | 179.9° |
| C11 | C3 | C2 | H15 | 178.2° | 180.0° |
| C3 | C11 | C10 | C9 | 0.2° | 0.0° |
| C11 | C3 | C2 | C1 | 1.8° | 0.0° |
| F1 | C10 | C9 | F | 2.6° | 0.1° |
| F1 | C10 | C11 | H10 | 0.8° | 0.3° |
| F1 | C10 | C9 | C1 | 178.0° | 180.0° |
| F | C9 | C10 | C1 | 179.4° | 179.9° |
| F | C9 | C1 | C2 | 178.5° | 180.0° |
| F | C9 | C1 | H11 | 1.4° | 0.1° |
| C2 | C3 | C11 | H10 | 178.6° | 179.7° |
| C3 | C2 | H15 | C1 | 180.0° | 180.0° |
| C3 | C2 | C1 | C9 | 0.7° | 0.0° |
| C3 | C2 | C1 | H11 | 179.3° | 180.0° |
| H1 | C | H3 | H2 | 120.0° | 120.0° |
| H4 | C6 | C7 | H6 | 140.4° | 99.1° |
| H4 | C6 | C7 | H7 | 17.2° | 24.2° |
| H4 | C6 | N2 | H9 | 74.1° | 94.9° |
| H5 | C6 | C7 | H6 | 19.0° | 24.8° |
| H5 | C6 | C7 | H7 | 104.1° | 148.1° |
| H5 | C6 | N2 | H9 | 47.3° | 29.0° |
| H10 | C11 | C10 | C9 | 179.8° | 179.8° |
| H15 | C2 | C1 | C9 | 179.3° | 180.0° |
| H15 | C2 | C1 | H11 | 0.7° | 0.0° |
| C10 | C9 | C1 | C2 | 0.8° | 0.0° |
| C10 | C9 | C1 | H11 | 179.2° | 180.0° |
| C2 | C1 | C9 | H11 | 180.0° | 180.0° |
