VYK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.47Å | 1.48Å | |
| CL | C6 | sing | 1.74Å | 1.62Å | |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.34Å | Aromatic |
| C7 | C2 | sing | 1.38Å | 1.36Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.35Å | Aromatic |
| O | C9 | doub | 1.21Å | 1.21Å | |
| N | C8 | sing | 1.47Å | 1.48Å | |
| N | C1 | sing | 1.47Å | 1.50Å | |
| C2 | C3 | doub | 1.38Å | 1.34Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.39Å | |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.51Å | 1.45Å | |
| C9 | N1 | sing | 1.35Å | 1.36Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| C4 | H9 | sing | 1.08Å | 1.08Å | |
| C3 | H10 | sing | 1.08Å | 1.08Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | C8 | 106.9° | 111.0° |
| C | N | C1 | 110.6° | 111.0° |
| N | C | H12 | 109.5° | 109.5° |
| N | C | H13 | 109.5° | 109.4° |
| N | C | H14 | 109.5° | 109.5° |
| CL | C6 | C7 | 119.0° | 120.0° |
| CL | C6 | C5 | 114.7° | 120.0° |
| C7 | C6 | C5 | 125.3° | 119.9° |
| C6 | C7 | C2 | 115.5° | 120.0° |
| C6 | C7 | H3 | 122.2° | 120.0° |
| C6 | C5 | C4 | 117.0° | 120.0° |
| C6 | C5 | H8 | 121.5° | 120.0° |
| C7 | C2 | C3 | 120.1° | 120.1° |
| C7 | C2 | C1 | 123.0° | 120.0° |
| C2 | C7 | H3 | 122.2° | 120.0° |
| C5 | C4 | C3 | 119.3° | 120.1° |
| C4 | C5 | H8 | 121.5° | 120.0° |
| C5 | C4 | H9 | 120.4° | 120.0° |
| O | C9 | C8 | 117.7° | 120.0° |
| O | C9 | N1 | 127.2° | 120.0° |
| C8 | N | C1 | 103.5° | 111.0° |
| N | C8 | C9 | 106.0° | 109.4° |
| N | C8 | H4 | 110.4° | 109.5° |
| N | C8 | H5 | 110.3° | 109.5° |
| N | C1 | C2 | 109.3° | 109.5° |
| N | C1 | H6 | 109.5° | 109.5° |
| N | C1 | H7 | 109.5° | 109.4° |
| C3 | C2 | C1 | 116.0° | 120.0° |
| C2 | C3 | C4 | 122.2° | 120.0° |
| C2 | C3 | H10 | 118.9° | 120.0° |
| C2 | C1 | H6 | 109.5° | 109.5° |
| C2 | C1 | H7 | 109.5° | 109.5° |
| C3 | C4 | H9 | 120.4° | 119.9° |
| C4 | C3 | H10 | 118.9° | 120.0° |
| C8 | C9 | N1 | 115.1° | 120.0° |
| C9 | C8 | H4 | 110.3° | 109.5° |
| C9 | C8 | H5 | 110.3° | 109.4° |
| C9 | N1 | H1 | 120.0° | 120.0° |
| C9 | N1 | H2 | 120.0° | 120.0° |
| H1 | N1 | H2 | 120.0° | 120.0° |
| H4 | C8 | H5 | 109.5° | 109.5° |
| H6 | C1 | H7 | 109.5° | 109.4° |
| H12 | C | H13 | 109.5° | 109.4° |
| H12 | C | H14 | 109.4° | 109.5° |
| H13 | C | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | C8 | C1 | 116.9° | 124.0° |
| C | N | C1 | C2 | 60.8° | 66.0° |
| C | N | C8 | C9 | 89.6° | 66.1° |
| C | N | C8 | H4 | 151.0° | 53.9° |
| C | N | C8 | H5 | 29.9° | 174.0° |
| C | N | C1 | H6 | 59.2° | 173.9° |
| C | N | C1 | H7 | 179.2° | 54.0° |
| N | C | H12 | H13 | 120.0° | 119.9° |
| N | C | H12 | H14 | 120.0° | 120.0° |
| N | C | H13 | H14 | 120.0° | 120.0° |
| CL | C6 | C7 | C5 | 168.2° | 180.0° |
| CL | C6 | C7 | C2 | 159.1° | 180.0° |
| CL | C6 | C5 | C4 | 162.4° | 180.0° |
| CL | C6 | C7 | H3 | 20.9° | 0.3° |
| CL | C6 | C5 | H8 | 17.6° | 0.2° |
| C6 | C7 | C2 | H3 | 180.0° | 179.7° |
| C7 | C6 | C5 | C4 | 6.3° | 0.0° |
| C6 | C7 | C2 | C3 | 4.6° | 0.3° |
| C6 | C7 | C2 | C1 | 164.2° | 179.8° |
| C7 | C6 | C5 | H8 | 173.7° | 179.8° |
| C5 | C6 | C7 | C2 | 9.1° | 0.0° |
| C6 | C5 | C4 | H8 | 180.0° | 179.8° |
| C6 | C5 | C4 | C3 | 0.9° | 0.3° |
| C5 | C6 | C7 | H3 | 170.9° | 179.7° |
| C6 | C5 | C4 | H9 | 179.1° | 179.8° |
| C7 | C2 | C1 | N | 118.8° | 89.9° |
| C7 | C2 | C3 | C1 | 169.6° | 179.9° |
| C7 | C2 | C3 | C4 | 1.9° | 0.6° |
| C7 | C2 | C1 | H6 | 1.2° | 150.0° |
| C7 | C2 | C1 | H7 | 121.2° | 30.0° |
| C7 | C2 | C3 | H10 | 178.1° | 179.9° |
| C5 | C4 | C3 | C2 | 4.9° | 0.6° |
| C5 | C4 | C3 | H9 | 180.0° | 179.9° |
| C5 | C4 | C3 | H10 | 175.1° | 179.9° |
| O | C9 | C8 | N | 74.7° | 0.0° |
| O | C9 | C8 | N1 | 178.8° | 180.0° |
| O | C9 | N1 | H1 | 0.0° | 180.0° |
| O | C9 | N1 | H2 | 180.0° | 0.3° |
| O | C9 | C8 | H4 | 165.8° | 120.0° |
| O | C9 | C8 | H5 | 44.7° | 120.0° |
| C8 | N | C1 | C2 | 175.0° | 170.0° |
| N | C8 | C9 | H4 | 119.5° | 120.0° |
| N | C8 | C9 | H5 | 119.5° | 120.0° |
| N | C8 | C9 | N1 | 104.1° | 180.0° |
| N | C8 | H4 | H5 | 121.6° | 120.1° |
| C8 | N | C1 | H6 | 55.0° | 49.9° |
| C8 | N | C1 | H7 | 65.0° | 70.0° |
| C8 | N | C | H12 | 180.0° | 60.0° |
| C8 | N | C | H13 | 60.0° | 179.9° |
| C8 | N | C | H14 | 60.0° | 60.0° |
| N | C1 | C2 | C3 | 71.9° | 90.0° |
| N | C1 | C2 | H6 | 120.0° | 120.0° |
| N | C1 | C2 | H7 | 120.0° | 120.0° |
| C1 | N | C8 | C9 | 153.5° | 170.0° |
| C1 | N | C8 | H4 | 34.1° | 70.0° |
| C1 | N | C8 | H5 | 87.0° | 50.1° |
| N | C1 | H6 | H7 | 120.1° | 119.9° |
| C1 | N | C | H12 | 67.9° | 64.0° |
| C1 | N | C | H13 | 172.1° | 56.0° |
| C1 | N | C | H14 | 52.1° | 176.0° |
| C2 | C3 | C4 | H10 | 180.0° | 179.5° |
| C3 | C2 | C7 | H3 | 175.3° | 180.0° |
| C3 | C2 | C1 | H6 | 168.1° | 30.0° |
| C3 | C2 | C1 | H7 | 48.1° | 150.0° |
| C2 | C3 | C4 | H9 | 175.1° | 179.5° |
| C1 | C2 | C3 | C4 | 171.4° | 179.5° |
| C1 | C2 | C7 | H3 | 15.8° | 0.1° |
| C2 | C1 | H6 | H7 | 120.0° | 120.0° |
| C1 | C2 | C3 | H10 | 8.6° | 0.0° |
| C3 | C4 | C5 | H8 | 179.1° | 180.0° |
| C8 | C9 | N1 | H1 | 178.6° | 0.0° |
| C8 | C9 | N1 | H2 | 1.4° | 179.7° |
| C9 | C8 | H4 | H5 | 121.6° | 120.0° |
| C9 | N1 | H1 | H2 | 180.0° | 179.8° |
| N1 | C9 | C8 | H4 | 15.4° | 60.0° |
| N1 | C9 | C8 | H5 | 136.5° | 60.0° |
| H8 | C5 | C4 | H9 | 0.9° | 0.1° |
| H9 | C4 | C3 | H10 | 4.9° | 0.0° |
| H12 | C | H13 | H14 | 120.0° | 120.0° |
