VKX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C5 | doub | 1.38Å | 1.32Å | Aromatic |
| C | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.35Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.33Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.36Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.37Å | Aromatic |
| C3 | C6 | sing | 1.51Å | 1.54Å | |
| O | C9 | doub | 1.21Å | 1.10Å | |
| C6 | C7 | sing | 1.54Å | 1.47Å | |
| C6 | N | sing | 1.48Å | 1.39Å | |
| C6 | N1 | sing | 1.47Å | 1.58Å | |
| C8 | C9 | sing | 1.52Å | 1.49Å | |
| C8 | C7 | sing | 1.55Å | 1.48Å | |
| C9 | N | sing | 1.34Å | 1.34Å | |
| N | C10 | sing | 1.47Å | 1.34Å | |
| N1 | C12 | sing | 1.46Å | 1.46Å | |
| C11 | C10 | sing | 1.53Å | 1.50Å | |
| C11 | C12 | sing | 1.53Å | 1.44Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.08Å | 1.08Å | |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| C4 | H9 | sing | 1.08Å | 1.08Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C | C1 | 119.5° | 120.0° |
| C | C5 | C4 | 122.0° | 120.0° |
| C | C5 | H8 | 119.0° | 120.0° |
| C5 | C | H17 | 120.3° | 120.0° |
| C | C1 | C2 | 119.9° | 120.0° |
| C | C1 | H7 | 120.1° | 120.0° |
| C1 | C | H17 | 120.3° | 120.0° |
| C5 | C4 | C3 | 118.5° | 120.0° |
| C4 | C5 | H8 | 119.0° | 120.0° |
| C5 | C4 | H9 | 120.7° | 120.0° |
| C1 | C2 | C3 | 119.5° | 120.0° |
| C2 | C1 | H7 | 120.0° | 120.0° |
| C1 | C2 | H10 | 120.3° | 120.0° |
| C4 | C3 | C2 | 120.7° | 120.0° |
| C4 | C3 | C6 | 118.4° | 120.0° |
| C3 | C4 | H9 | 120.8° | 120.1° |
| C2 | C3 | C6 | 120.6° | 120.0° |
| C3 | C2 | H10 | 120.3° | 120.0° |
| C3 | C6 | C7 | 108.4° | 111.0° |
| C3 | C6 | N | 116.3° | 111.7° |
| C3 | C6 | N1 | 110.1° | 111.0° |
| O | C9 | C8 | 131.6° | 124.9° |
| O | C9 | N | 121.3° | 125.0° |
| C7 | C6 | N | 102.8° | 104.8° |
| C7 | C6 | N1 | 107.9° | 111.1° |
| C6 | C7 | C8 | 98.7° | 101.5° |
| C6 | C7 | H3 | 112.1° | 111.0° |
| C6 | C7 | H4 | 112.1° | 111.0° |
| N | C6 | N1 | 110.8° | 107.0° |
| C6 | N | C9 | 103.1° | 111.1° |
| C6 | N | C10 | 126.6° | 121.0° |
| C6 | N1 | C12 | 111.2° | 111.7° |
| C6 | N1 | H1 | 109.0° | 111.0° |
| C9 | C8 | C7 | 103.4° | 104.3° |
| C8 | C9 | N | 107.0° | 110.0° |
| C9 | C8 | H5 | 111.0° | 110.5° |
| C9 | C8 | H6 | 111.0° | 110.5° |
| C8 | C7 | H3 | 112.1° | 111.0° |
| C8 | C7 | H4 | 112.1° | 111.0° |
| C7 | C8 | H5 | 111.0° | 110.5° |
| C7 | C8 | H6 | 111.0° | 110.4° |
| C9 | N | C10 | 122.3° | 127.9° |
| N | C10 | C11 | 106.9° | 106.7° |
| N | C10 | H11 | 110.1° | 110.0° |
| N | C10 | H12 | 110.1° | 110.0° |
| N1 | C12 | C11 | 108.8° | 112.6° |
| C12 | N1 | H1 | 109.0° | 111.1° |
| N1 | C12 | H15 | 109.6° | 108.8° |
| N1 | C12 | H16 | 109.6° | 108.8° |
| C10 | C11 | C12 | 111.6° | 110.6° |
| C11 | C10 | H11 | 110.1° | 110.0° |
| C11 | C10 | H12 | 110.1° | 110.1° |
| C10 | C11 | H13 | 108.9° | 109.3° |
| C10 | C11 | H14 | 108.9° | 109.2° |
| C12 | C11 | H13 | 108.9° | 109.3° |
| C12 | C11 | H14 | 108.9° | 109.3° |
| C11 | C12 | H15 | 109.6° | 108.9° |
| C11 | C12 | H16 | 109.6° | 108.9° |
| H3 | C7 | H4 | 109.5° | 110.9° |
| H5 | C8 | H6 | 109.5° | 110.5° |
| H11 | C10 | H12 | 109.4° | 110.0° |
| H13 | C11 | H14 | 109.5° | 109.2° |
| H15 | C12 | H16 | 109.5° | 108.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C | C1 | H17 | 180.0° | 179.9° |
| C | C5 | C4 | H8 | 180.0° | 179.8° |
| C5 | C | C1 | C2 | 1.0° | 0.1° |
| C | C5 | C4 | C3 | 1.7° | 0.2° |
| C5 | C | C1 | H7 | 179.0° | 179.7° |
| C | C5 | C4 | H9 | 178.3° | 179.7° |
| C1 | C | C5 | C4 | 0.3° | 0.1° |
| C | C1 | C2 | H7 | 180.0° | 179.8° |
| C | C1 | C2 | C3 | 0.2° | 0.2° |
| C1 | C | C5 | H8 | 179.7° | 179.7° |
| C | C1 | C2 | H10 | 179.8° | 179.8° |
| C5 | C4 | C3 | H9 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 3.0° | 0.5° |
| C5 | C4 | C3 | C6 | 169.8° | 180.0° |
| C4 | C5 | C | H17 | 179.7° | 180.0° |
| C1 | C2 | C3 | C4 | 2.2° | 0.5° |
| C1 | C2 | C3 | H10 | 180.0° | 180.0° |
| C1 | C2 | C3 | C6 | 170.4° | 180.0° |
| C2 | C1 | C | H17 | 179.0° | 180.0° |
| C4 | C3 | C2 | C6 | 172.6° | 179.5° |
| C4 | C3 | C6 | C7 | 38.6° | 91.4° |
| C4 | C3 | C6 | N | 153.8° | 151.9° |
| C4 | C3 | C6 | N1 | 79.1° | 32.6° |
| C3 | C4 | C5 | H8 | 178.3° | 180.0° |
| C4 | C3 | C2 | H10 | 177.8° | 179.5° |
| C2 | C3 | C6 | C7 | 148.6° | 88.0° |
| C2 | C3 | C6 | N | 33.5° | 28.6° |
| C2 | C3 | C6 | N1 | 93.6° | 147.9° |
| C3 | C2 | C1 | H7 | 179.8° | 180.0° |
| C2 | C3 | C4 | H9 | 177.0° | 179.4° |
| C3 | C6 | C7 | N | 123.7° | 120.7° |
| C3 | C6 | C7 | N1 | 119.2° | 124.0° |
| C3 | C6 | N | N1 | 126.8° | 121.7° |
| C3 | C6 | C7 | C8 | 78.6° | 92.6° |
| C3 | C6 | N | C9 | 67.8° | 98.7° |
| C3 | C6 | N | C10 | 81.2° | 84.3° |
| C3 | C6 | N1 | C12 | 113.7° | 149.3° |
| C3 | C6 | N1 | H1 | 126.1° | 86.2° |
| C3 | C6 | C7 | H3 | 39.6° | 149.3° |
| C3 | C6 | C7 | H4 | 163.2° | 25.4° |
| C6 | C3 | C4 | H9 | 10.2° | 0.1° |
| C6 | C3 | C2 | H10 | 9.7° | 0.0° |
| O | C9 | N | C6 | 144.0° | 175.3° |
| O | C9 | C8 | N | 177.3° | 179.9° |
| O | C9 | C8 | C7 | 172.6° | 166.1° |
| O | C9 | N | C10 | 6.7° | 8.0° |
| O | C9 | C8 | H5 | 68.4° | 75.2° |
| O | C9 | C8 | H6 | 53.6° | 47.4° |
| C7 | C6 | N | N1 | 115.0° | 118.0° |
| C6 | C7 | C8 | C9 | 23.9° | 25.2° |
| C6 | C7 | C8 | H3 | 118.2° | 118.0° |
| C6 | C7 | C8 | H4 | 118.2° | 118.1° |
| C7 | C6 | N | C9 | 50.5° | 21.6° |
| C7 | C6 | N | C10 | 160.5° | 155.4° |
| C7 | C6 | N1 | C12 | 128.2° | 86.7° |
| C7 | C6 | N1 | H1 | 8.0° | 37.8° |
| C6 | C7 | H3 | H4 | 125.1° | 124.0° |
| C6 | C7 | C8 | H5 | 143.0° | 93.4° |
| C6 | C7 | C8 | H6 | 95.1° | 144.0° |
| C6 | N | C9 | C8 | 33.7° | 4.8° |
| N | C6 | C7 | C8 | 45.1° | 28.1° |
| C6 | N | C9 | C10 | 150.7° | 176.7° |
| N | C6 | N1 | C12 | 16.5° | 27.2° |
| C6 | N | C10 | C11 | 13.8° | 60.9° |
| N | C6 | N1 | H1 | 103.8° | 151.7° |
| N | C6 | C7 | H3 | 163.3° | 89.9° |
| N | C6 | C7 | H4 | 73.1° | 146.2° |
| C6 | N | C10 | H11 | 105.8° | 58.4° |
| C6 | N | C10 | H12 | 133.4° | 179.7° |
| N1 | C6 | C7 | C8 | 162.2° | 143.4° |
| N1 | C6 | N | C9 | 165.4° | 139.6° |
| N1 | C6 | N | C10 | 45.6° | 37.4° |
| C6 | N1 | C12 | H1 | 120.3° | 124.4° |
| C6 | N1 | C12 | C11 | 34.8° | 67.7° |
| N1 | C6 | C7 | H3 | 79.6° | 25.3° |
| N1 | C6 | C7 | H4 | 44.0° | 98.6° |
| C6 | N1 | C12 | H15 | 85.1° | 53.1° |
| C6 | N1 | C12 | H16 | 154.7° | 171.4° |
| C9 | C8 | C7 | H5 | 119.0° | 118.7° |
| C9 | C8 | C7 | H6 | 119.0° | 118.7° |
| C8 | C9 | N | C10 | 175.7° | 172.0° |
| C9 | C8 | C7 | H3 | 142.1° | 92.8° |
| C9 | C8 | C7 | H4 | 94.3° | 143.3° |
| C9 | C8 | H5 | H6 | 122.8° | 122.6° |
| C7 | C8 | C9 | N | 4.7° | 13.8° |
| C8 | C7 | H3 | H4 | 125.0° | 124.0° |
| C7 | C8 | H5 | H6 | 122.8° | 122.5° |
| C9 | N | C10 | C11 | 157.4° | 115.5° |
| N | C9 | C8 | H5 | 114.3° | 104.9° |
| N | C9 | C8 | H6 | 123.7° | 132.5° |
| C9 | N | C10 | H11 | 37.8° | 125.2° |
| C9 | N | C10 | H12 | 83.0° | 3.9° |
| N | C10 | C11 | H11 | 119.6° | 119.3° |
| N | C10 | C11 | H12 | 119.6° | 119.4° |
| N | C10 | C11 | C12 | 46.3° | 16.9° |
| N | C10 | H11 | H12 | 121.2° | 121.3° |
| N | C10 | C11 | H13 | 74.1° | 137.2° |
| N | C10 | C11 | H14 | 166.6° | 103.4° |
| N1 | C12 | C11 | C10 | 70.9° | 40.9° |
| N1 | C12 | C11 | H15 | 119.9° | 120.8° |
| N1 | C12 | C11 | H16 | 119.9° | 120.8° |
| N1 | C12 | C11 | H13 | 49.5° | 79.4° |
| N1 | C12 | C11 | H14 | 168.8° | 161.2° |
| N1 | C12 | H15 | H16 | 120.3° | 118.4° |
| C10 | C11 | C12 | H13 | 120.3° | 120.3° |
| C10 | C11 | C12 | H14 | 120.3° | 120.2° |
| C11 | C10 | H11 | H12 | 121.2° | 121.4° |
| C10 | C11 | H13 | H14 | 119.0° | 119.4° |
| C10 | C11 | C12 | H15 | 49.1° | 79.9° |
| C10 | C11 | C12 | H16 | 169.3° | 161.7° |
| C11 | C12 | N1 | H1 | 155.1° | 167.8° |
| C12 | C11 | C10 | H11 | 165.9° | 102.4° |
| C12 | C11 | C10 | H12 | 73.3° | 136.2° |
| C12 | C11 | H13 | H14 | 119.0° | 119.5° |
| C11 | C12 | H15 | H16 | 120.3° | 118.5° |
| H1 | N1 | C12 | H15 | 35.2° | 71.4° |
| H1 | N1 | C12 | H16 | 85.0° | 47.0° |
| H3 | C7 | C8 | H5 | 98.9° | 148.5° |
| H3 | C7 | C8 | H6 | 23.1° | 26.0° |
| H4 | C7 | C8 | H5 | 24.7° | 24.6° |
| H4 | C7 | C8 | H6 | 146.7° | 98.0° |
| H7 | C1 | C2 | H10 | 0.2° | 0.0° |
| H7 | C1 | C | H17 | 1.0° | 0.2° |
| H8 | C5 | C4 | H9 | 1.7° | 0.1° |
| H8 | C5 | C | H17 | 0.3° | 0.2° |
| H11 | C10 | C11 | H13 | 45.6° | 17.9° |
| H11 | C10 | C11 | H14 | 73.8° | 137.3° |
| H12 | C10 | C11 | H13 | 166.4° | 103.5° |
| H12 | C10 | C11 | H14 | 47.0° | 16.0° |
| H13 | C11 | C12 | H15 | 169.4° | 159.8° |
| H13 | C11 | C12 | H16 | 70.4° | 41.4° |
| H14 | C11 | C12 | H15 | 71.3° | 40.4° |
| H14 | C11 | C12 | H16 | 48.9° | 78.1° |
