KHJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | N2 | sing | 1.46Å | 1.46Å | |
| C10 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| C10 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| N2 | C12 | sing | 1.32Å | 1.34Å | Aromatic |
| C6 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C12 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.48Å | 1.39Å | |
| C11 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
| C3 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| N1 | C13 | sing | 1.46Å | 1.46Å | |
| N1 | C9 | doub | 1.32Å | 1.35Å | Aromatic |
| C5 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | H1 | sing | 1.09Å | 1.10Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | N2 | C10 | 119.4° | 119.0° |
| C14 | N2 | C12 | 119.6° | 119.0° |
| N2 | C14 | H1 | 109.5° | 109.4° |
| N2 | C14 | H2 | 109.5° | 109.5° |
| N2 | C14 | H3 | 109.5° | 109.5° |
| N2 | C10 | C6 | 120.5° | 120.9° |
| C10 | N2 | C12 | 121.0° | 122.0° |
| N2 | C10 | H7 | 119.7° | 119.6° |
| C10 | C6 | C4 | 119.9° | 119.0° |
| C10 | C6 | H6 | 120.1° | 120.5° |
| C6 | C10 | H7 | 119.7° | 119.6° |
| N2 | C12 | C8 | 120.8° | 120.9° |
| N2 | C12 | H4 | 119.6° | 119.6° |
| C6 | C4 | C8 | 118.3° | 118.2° |
| C6 | C4 | C3 | 120.4° | 120.9° |
| C4 | C6 | H6 | 120.1° | 120.5° |
| C12 | C8 | C4 | 119.5° | 119.0° |
| C8 | C12 | H4 | 119.6° | 119.6° |
| C12 | C8 | H5 | 120.2° | 120.5° |
| C11 | C7 | C3 | 119.9° | 119.0° |
| C7 | C11 | N1 | 120.6° | 120.9° |
| C11 | C7 | H10 | 120.1° | 120.5° |
| C7 | C11 | H11 | 119.7° | 119.6° |
| C7 | C3 | C4 | 119.9° | 120.9° |
| C7 | C3 | C5 | 118.4° | 118.2° |
| C3 | C7 | H10 | 120.0° | 120.5° |
| C8 | C4 | C3 | 121.3° | 120.9° |
| C4 | C8 | H5 | 120.3° | 120.5° |
| C4 | C3 | C5 | 121.7° | 120.9° |
| C11 | N1 | C13 | 118.7° | 119.0° |
| C11 | N1 | C9 | 121.1° | 122.0° |
| N1 | C11 | H11 | 119.7° | 119.6° |
| C3 | C5 | C9 | 119.3° | 119.0° |
| C3 | C5 | H8 | 120.4° | 120.5° |
| C13 | N1 | C9 | 120.2° | 119.0° |
| N1 | C13 | H12 | 109.5° | 109.4° |
| N1 | C13 | H13 | 109.5° | 109.5° |
| N1 | C13 | H14 | 109.5° | 109.5° |
| N1 | C9 | C5 | 120.8° | 120.9° |
| N1 | C9 | H9 | 119.6° | 119.6° |
| C9 | C5 | H8 | 120.4° | 120.5° |
| C5 | C9 | H9 | 119.6° | 119.6° |
| H1 | C14 | H2 | 109.5° | 109.5° |
| H1 | C14 | H3 | 109.4° | 109.5° |
| H2 | C14 | H3 | 109.4° | 109.5° |
| H12 | C13 | H13 | 109.5° | 109.5° |
| H12 | C13 | H14 | 109.5° | 109.5° |
| H13 | C13 | H14 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | N2 | C10 | C12 | 180.0° | 179.7° |
| C14 | N2 | C10 | C6 | 179.9° | 179.8° |
| C14 | N2 | C12 | C8 | 179.9° | 180.0° |
| N2 | C14 | H1 | H2 | 120.0° | 120.0° |
| N2 | C14 | H1 | H3 | 120.0° | 120.0° |
| N2 | C14 | H2 | H3 | 120.0° | 120.0° |
| C14 | N2 | C12 | H4 | 0.1° | 0.1° |
| C14 | N2 | C10 | H7 | 0.0° | 0.0° |
| N2 | C10 | C6 | H7 | 180.0° | 179.8° |
| N2 | C10 | C6 | C4 | 0.0° | 0.5° |
| C10 | N2 | C12 | C8 | 0.1° | 0.3° |
| C10 | N2 | C14 | H1 | 180.0° | 90.3° |
| C10 | N2 | C14 | H2 | 60.0° | 29.7° |
| C10 | N2 | C14 | H3 | 60.0° | 149.7° |
| C10 | N2 | C12 | H4 | 179.9° | 179.8° |
| N2 | C10 | C6 | H6 | 180.0° | 179.7° |
| C6 | C10 | N2 | C12 | 0.0° | 0.5° |
| C10 | C6 | C4 | H6 | 180.0° | 179.8° |
| C10 | C6 | C4 | C8 | 0.0° | 0.3° |
| C10 | C6 | C4 | C3 | 180.0° | 179.8° |
| N2 | C12 | C8 | H4 | 180.0° | 179.9° |
| N2 | C12 | C8 | C4 | 0.1° | 0.1° |
| C12 | N2 | C14 | H1 | 0.0° | 90.0° |
| C12 | N2 | C14 | H2 | 120.0° | 150.0° |
| C12 | N2 | C14 | H3 | 120.0° | 30.0° |
| N2 | C12 | C8 | H5 | 179.9° | 180.0° |
| C12 | N2 | C10 | H7 | 180.0° | 179.7° |
| C6 | C4 | C8 | C12 | 0.0° | 0.1° |
| C6 | C4 | C3 | C7 | 0.0° | 179.7° |
| C6 | C4 | C8 | C3 | 180.0° | 179.9° |
| C6 | C4 | C3 | C5 | 180.0° | 0.0° |
| C6 | C4 | C8 | H5 | 180.0° | 180.0° |
| C4 | C6 | C10 | H7 | 180.0° | 179.7° |
| C12 | C8 | C4 | H5 | 180.0° | 179.9° |
| C12 | C8 | C4 | C3 | 180.0° | 180.0° |
| C11 | C7 | C3 | H10 | 180.0° | 180.0° |
| C11 | C7 | C3 | C4 | 179.9° | 180.0° |
| C7 | C11 | N1 | H11 | 180.0° | 179.9° |
| C11 | C7 | C3 | C5 | 0.1° | 0.3° |
| C7 | C11 | N1 | C13 | 179.9° | 180.0° |
| C7 | C11 | N1 | C9 | 0.1° | 0.3° |
| C7 | C3 | C4 | C8 | 180.0° | 0.2° |
| C7 | C3 | C4 | C5 | 180.0° | 179.7° |
| C3 | C7 | C11 | N1 | 0.2° | 0.0° |
| C7 | C3 | C5 | C9 | 0.0° | 0.3° |
| C7 | C3 | C5 | H8 | 180.0° | 179.8° |
| C3 | C7 | C11 | H11 | 179.8° | 179.9° |
| C8 | C4 | C3 | C5 | 0.0° | 180.0° |
| C4 | C8 | C12 | H4 | 180.0° | 180.0° |
| C8 | C4 | C6 | H6 | 180.0° | 179.9° |
| C4 | C3 | C5 | C9 | 180.0° | 180.0° |
| C3 | C4 | C8 | H5 | 0.0° | 0.1° |
| C3 | C4 | C6 | H6 | 0.0° | 0.0° |
| C4 | C3 | C5 | H8 | 0.0° | 0.0° |
| C4 | C3 | C7 | H10 | 0.1° | 0.1° |
| C11 | N1 | C13 | C9 | 180.0° | 179.7° |
| C11 | N1 | C9 | C5 | 0.0° | 0.4° |
| C11 | N1 | C9 | H9 | 180.0° | 179.7° |
| N1 | C11 | C7 | H10 | 179.9° | 180.0° |
| C11 | N1 | C13 | H12 | 180.0° | 90.0° |
| C11 | N1 | C13 | H13 | 60.0° | 150.0° |
| C11 | N1 | C13 | H14 | 60.0° | 30.0° |
| C3 | C5 | C9 | N1 | 0.0° | 0.1° |
| C3 | C5 | C9 | H8 | 180.0° | 180.0° |
| C3 | C5 | C9 | H9 | 179.9° | 180.0° |
| C5 | C3 | C7 | H10 | 179.9° | 179.7° |
| C13 | N1 | C9 | C5 | 180.0° | 180.0° |
| C13 | N1 | C9 | H9 | 0.0° | 0.1° |
| C13 | N1 | C11 | H11 | 0.1° | 0.0° |
| N1 | C13 | H12 | H13 | 120.0° | 120.0° |
| N1 | C13 | H12 | H14 | 120.1° | 119.9° |
| N1 | C13 | H13 | H14 | 120.0° | 120.0° |
| N1 | C9 | C5 | H9 | 180.0° | 179.9° |
| N1 | C9 | C5 | H8 | 179.9° | 179.9° |
| C9 | N1 | C11 | H11 | 179.9° | 179.6° |
| C9 | N1 | C13 | H12 | 0.0° | 90.4° |
| C9 | N1 | C13 | H13 | 120.0° | 29.6° |
| C9 | N1 | C13 | H14 | 120.0° | 149.7° |
| H1 | C14 | H2 | H3 | 120.0° | 120.1° |
| H4 | C12 | C8 | H5 | 0.0° | 0.1° |
| H6 | C6 | C10 | H7 | 0.0° | 0.1° |
| H8 | C5 | C9 | H9 | 0.1° | 0.0° |
| H10 | C7 | C11 | H11 | 0.1° | 0.0° |
| H12 | C13 | H13 | H14 | 120.0° | 120.0° |
