OJK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | N2 | sing | 1.47Å | 1.45Å | |
| C14 | C15 | sing | 1.51Å | 1.50Å | |
| C16 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.38Å | Aromatic |
| O2 | C17 | sing | 1.36Å | 1.37Å | |
| C15 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.39Å | 1.38Å | Aromatic |
| C20 | O3 | sing | 1.36Å | 1.36Å | |
| C20 | C19 | doub | 1.39Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | CL | sing | 1.74Å | 1.73Å | |
| C14 | H1 | sing | 1.09Å | 1.10Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C16 | H3 | sing | 1.08Å | 1.08Å | |
| O2 | H4 | sing | 0.97Å | 0.95Å | |
| O3 | H5 | sing | 0.97Å | 0.95Å | |
| C19 | H6 | sing | 1.08Å | 1.08Å | |
| N2 | H7 | sing | 1.01Å | 1.00Å | |
| N2 | H8 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C14 | C15 | 113.1° | 109.5° |
| N2 | C14 | H1 | 108.6° | 109.5° |
| N2 | C14 | H2 | 108.6° | 109.4° |
| C14 | N2 | H7 | 109.5° | 111.0° |
| C14 | N2 | H8 | 109.4° | 111.0° |
| C14 | C15 | C16 | 120.2° | 120.0° |
| C14 | C15 | C20 | 121.3° | 120.0° |
| C15 | C14 | H1 | 108.5° | 109.5° |
| C15 | C14 | H2 | 108.6° | 109.5° |
| C15 | C16 | C17 | 121.0° | 120.0° |
| C16 | C15 | C20 | 118.5° | 120.0° |
| C15 | C16 | H3 | 119.5° | 120.0° |
| C16 | C17 | O2 | 119.3° | 120.0° |
| C16 | C17 | C18 | 119.2° | 120.0° |
| C17 | C16 | H3 | 119.5° | 120.0° |
| O2 | C17 | C18 | 121.5° | 120.0° |
| C17 | O2 | H4 | 109.5° | 114.0° |
| C15 | C20 | O3 | 119.7° | 120.0° |
| C15 | C20 | C19 | 121.2° | 120.0° |
| C17 | C18 | C19 | 121.2° | 119.9° |
| C17 | C18 | CL | 120.1° | 120.1° |
| O3 | C20 | C19 | 119.1° | 120.0° |
| C20 | O3 | H5 | 109.5° | 114.0° |
| C20 | C19 | C18 | 118.9° | 120.0° |
| C20 | C19 | H6 | 120.6° | 120.0° |
| C19 | C18 | CL | 118.5° | 120.0° |
| C18 | C19 | H6 | 120.6° | 120.0° |
| H1 | C14 | H2 | 109.5° | 109.5° |
| H7 | N2 | H8 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C14 | C15 | H1 | 120.5° | 120.0° |
| N2 | C14 | C15 | H2 | 120.6° | 119.9° |
| N2 | C14 | C15 | C16 | 91.9° | 99.7° |
| N2 | C14 | C15 | C20 | 88.1° | 80.0° |
| N2 | C14 | H1 | H2 | 118.3° | 120.0° |
| C14 | N2 | H7 | H8 | 120.0° | 123.9° |
| C14 | C15 | C16 | C20 | 180.0° | 179.7° |
| C14 | C15 | C16 | C17 | 179.0° | 180.0° |
| C14 | C15 | C20 | O3 | 1.1° | 0.0° |
| C14 | C15 | C20 | C19 | 178.8° | 179.8° |
| C15 | C14 | H1 | H2 | 118.3° | 120.0° |
| C14 | C15 | C16 | H3 | 1.0° | 0.0° |
| C15 | C14 | N2 | H7 | 180.0° | 56.1° |
| C15 | C14 | N2 | H8 | 60.0° | 180.0° |
| C15 | C16 | C17 | H3 | 180.0° | 180.0° |
| C15 | C16 | C17 | O2 | 176.8° | 180.0° |
| C15 | C16 | C17 | C18 | 1.1° | 0.0° |
| C16 | C15 | C20 | O3 | 178.9° | 179.7° |
| C16 | C15 | C20 | C19 | 1.2° | 0.5° |
| C16 | C15 | C14 | H1 | 147.6° | 20.3° |
| C16 | C15 | C14 | H2 | 28.7° | 140.3° |
| C16 | C17 | O2 | C18 | 177.8° | 180.0° |
| C17 | C16 | C15 | C20 | 1.0° | 0.2° |
| C16 | C17 | C18 | C19 | 3.2° | 0.0° |
| C16 | C17 | C18 | CL | 171.0° | 180.0° |
| C16 | C17 | O2 | H4 | 180.0° | 90.0° |
| O2 | C17 | C18 | C19 | 174.7° | 180.0° |
| O2 | C17 | C18 | CL | 11.1° | 0.0° |
| O2 | C17 | C16 | H3 | 3.2° | 0.0° |
| C15 | C20 | O3 | C19 | 179.9° | 179.8° |
| C15 | C20 | C19 | C18 | 0.7° | 0.5° |
| C20 | C15 | C14 | H1 | 32.4° | 160.0° |
| C20 | C15 | C14 | H2 | 151.3° | 39.9° |
| C20 | C15 | C16 | H3 | 179.0° | 179.8° |
| C15 | C20 | O3 | H5 | 180.0° | 90.0° |
| C15 | C20 | C19 | H6 | 179.3° | 179.7° |
| C17 | C18 | C19 | C20 | 3.0° | 0.2° |
| C17 | C18 | C19 | CL | 174.3° | 180.0° |
| C18 | C17 | C16 | H3 | 178.9° | 180.0° |
| C18 | C17 | O2 | H4 | 2.2° | 90.0° |
| C17 | C18 | C19 | H6 | 177.0° | 180.0° |
| O3 | C20 | C19 | C18 | 179.1° | 179.7° |
| O3 | C20 | C19 | H6 | 0.9° | 0.1° |
| C20 | C19 | C18 | H6 | 180.0° | 179.8° |
| C20 | C19 | C18 | CL | 171.3° | 179.8° |
| C19 | C20 | O3 | H5 | 0.1° | 89.8° |
| CL | C18 | C19 | H6 | 8.7° | 0.0° |
| H1 | C14 | N2 | H7 | 59.5° | 63.9° |
| H1 | C14 | N2 | H8 | 60.5° | 60.0° |
| H2 | C14 | N2 | H7 | 59.4° | 176.1° |
| H2 | C14 | N2 | H8 | 179.4° | 60.0° |
