JJ8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N12 | C13 | sing | 1.34Å | 1.35Å | Aromatic |
| N12 | C11 | doub | 1.30Å | 1.34Å | Aromatic |
| C13 | C14 | doub | 1.35Å | 1.37Å | Aromatic |
| C11 | N10 | sing | 1.35Å | 1.34Å | Aromatic |
| C14 | N10 | sing | 1.37Å | 1.33Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| N10 | C9 | sing | 1.46Å | 1.45Å | |
| C6 | C1 | sing | 1.38Å | 1.40Å | Aromatic |
| CL7 | C4 | sing | 1.74Å | 1.78Å | |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C9 | sing | 1.51Å | 1.51Å | |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | CL8 | sing | 1.74Å | 1.80Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | N12 | C11 | 108.4° | 109.2° |
| N12 | C13 | C14 | 107.2° | 108.0° |
| N12 | C13 | H7 | 126.4° | 126.0° |
| N12 | C11 | N10 | 108.0° | 108.7° |
| N12 | C11 | H8 | 126.0° | 125.7° |
| C13 | C14 | N10 | 107.2° | 106.8° |
| C13 | C14 | H6 | 126.4° | 126.6° |
| C14 | C13 | H7 | 126.4° | 126.0° |
| C11 | N10 | C14 | 109.3° | 107.2° |
| C11 | N10 | C9 | 125.5° | 126.4° |
| N10 | C11 | H8 | 126.0° | 125.6° |
| C14 | N10 | C9 | 125.3° | 126.4° |
| N10 | C14 | H6 | 126.4° | 126.5° |
| C6 | C5 | C4 | 119.1° | 120.0° |
| C5 | C6 | C1 | 120.3° | 120.0° |
| C6 | C5 | H2 | 120.4° | 120.0° |
| C5 | C6 | H3 | 119.9° | 120.0° |
| C5 | C4 | CL7 | 120.5° | 120.0° |
| C5 | C4 | C3 | 121.0° | 120.0° |
| C4 | C5 | H2 | 120.4° | 120.0° |
| N10 | C9 | C1 | 107.1° | 109.5° |
| N10 | C9 | H4 | 110.1° | 109.4° |
| N10 | C9 | H5 | 110.1° | 109.5° |
| C6 | C1 | C9 | 121.6° | 120.0° |
| C6 | C1 | C2 | 119.6° | 120.0° |
| C1 | C6 | H3 | 119.9° | 120.0° |
| CL7 | C4 | C3 | 118.5° | 120.0° |
| C4 | C3 | C2 | 119.8° | 120.0° |
| C4 | C3 | CL8 | 119.8° | 120.0° |
| C9 | C1 | C2 | 118.8° | 120.0° |
| C1 | C9 | H4 | 110.1° | 109.5° |
| C1 | C9 | H5 | 110.0° | 109.5° |
| C1 | C2 | C3 | 120.2° | 120.0° |
| C1 | C2 | H1 | 119.9° | 120.0° |
| C2 | C3 | CL8 | 120.4° | 120.0° |
| C3 | C2 | H1 | 119.9° | 120.0° |
| H4 | C9 | H5 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N12 | C13 | C14 | H7 | 180.0° | 179.9° |
| C13 | N12 | C11 | N10 | 0.4° | 0.4° |
| N12 | C13 | C14 | N10 | 0.2° | 0.1° |
| N12 | C13 | C14 | H6 | 179.7° | 180.0° |
| C13 | N12 | C11 | H8 | 179.6° | 180.0° |
| C11 | N12 | C13 | C14 | 0.4° | 0.2° |
| N12 | C11 | N10 | H8 | 180.0° | 179.6° |
| N12 | C11 | N10 | C14 | 0.2° | 0.5° |
| N12 | C11 | N10 | C9 | 179.1° | 179.8° |
| C11 | N12 | C13 | H7 | 179.6° | 179.7° |
| C13 | C14 | N10 | C11 | 0.0° | 0.3° |
| C13 | C14 | N10 | H6 | 180.0° | 179.9° |
| C13 | C14 | N10 | C9 | 179.3° | 180.0° |
| C11 | N10 | C14 | C9 | 179.3° | 179.7° |
| C11 | N10 | C9 | C1 | 86.8° | 90.4° |
| C11 | N10 | C9 | H4 | 32.8° | 149.6° |
| C11 | N10 | C9 | H5 | 153.6° | 29.7° |
| C11 | N10 | C14 | H6 | 180.0° | 179.8° |
| C14 | N10 | C9 | C1 | 92.4° | 90.0° |
| C14 | N10 | C9 | H4 | 148.0° | 30.0° |
| C14 | N10 | C9 | H5 | 27.2° | 149.9° |
| N10 | C14 | C13 | H7 | 179.8° | 180.0° |
| C14 | N10 | C11 | H8 | 179.8° | 180.0° |
| C6 | C5 | C4 | H2 | 180.0° | 179.7° |
| C5 | C6 | C1 | H3 | 180.0° | 179.8° |
| C6 | C5 | C4 | CL7 | 179.6° | 179.9° |
| C6 | C5 | C4 | C3 | 0.2° | 0.0° |
| C5 | C6 | C1 | C9 | 179.9° | 180.0° |
| C5 | C6 | C1 | C2 | 0.3° | 0.5° |
| C4 | C5 | C6 | C1 | 0.1° | 0.2° |
| C5 | C4 | CL7 | C3 | 179.8° | 179.9° |
| C5 | C4 | C3 | C2 | 0.4° | 0.0° |
| C5 | C4 | C3 | CL8 | 180.0° | 179.7° |
| C4 | C5 | C6 | H3 | 179.9° | 180.0° |
| N10 | C9 | C1 | C6 | 48.8° | 90.0° |
| N10 | C9 | C1 | H4 | 119.6° | 120.0° |
| N10 | C9 | C1 | H5 | 119.6° | 120.1° |
| N10 | C9 | C1 | C2 | 130.8° | 90.5° |
| N10 | C9 | H4 | H5 | 121.1° | 120.0° |
| C9 | N10 | C14 | H6 | 0.7° | 0.1° |
| C9 | N10 | C11 | H8 | 0.9° | 0.3° |
| C6 | C1 | C9 | C2 | 179.5° | 179.5° |
| C6 | C1 | C2 | C3 | 0.2° | 0.5° |
| C6 | C1 | C2 | H1 | 179.8° | 179.5° |
| C1 | C6 | C5 | H2 | 179.9° | 179.9° |
| C6 | C1 | C9 | H4 | 70.9° | 150.1° |
| C6 | C1 | C9 | H5 | 168.4° | 30.1° |
| CL7 | C4 | C3 | C2 | 179.5° | 180.0° |
| CL7 | C4 | C3 | CL8 | 0.2° | 0.3° |
| CL7 | C4 | C5 | H2 | 0.4° | 0.4° |
| C4 | C3 | C2 | C1 | 0.1° | 0.3° |
| C4 | C3 | C2 | CL8 | 179.6° | 179.7° |
| C4 | C3 | C2 | H1 | 179.9° | 179.7° |
| C3 | C4 | C5 | H2 | 179.7° | 179.7° |
| C9 | C1 | C2 | C3 | 179.7° | 179.9° |
| C9 | C1 | C2 | H1 | 0.3° | 0.1° |
| C9 | C1 | C6 | H3 | 0.1° | 0.2° |
| C1 | C9 | H4 | H5 | 121.1° | 120.0° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | CL8 | 179.8° | 180.0° |
| C2 | C1 | C6 | H3 | 179.6° | 179.7° |
| C2 | C1 | C9 | H4 | 109.6° | 29.5° |
| C2 | C1 | C9 | H5 | 11.1° | 149.4° |
| CL8 | C3 | C2 | H1 | 0.2° | 0.0° |
| H2 | C5 | C6 | H3 | 0.1° | 0.3° |
| H6 | C14 | C13 | H7 | 0.3° | 0.1° |
