42J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C5 | sing | 1.74Å | 1.80Å | |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| CL1 | C6 | sing | 1.74Å | 1.79Å | |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| N | C | sing | 1.47Å | 1.47Å | |
| C1 | C | sing | 1.53Å | 1.53Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| N | H8 | sing | 1.01Å | 1.00Å | |
| N | H9 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C5 | C4 | 119.9° | 120.0° |
| CL | C5 | C6 | 120.2° | 120.0° |
| C4 | C5 | C6 | 120.0° | 119.9° |
| C5 | C4 | C3 | 119.8° | 120.0° |
| C5 | C4 | H1 | 120.1° | 119.9° |
| C5 | C6 | CL1 | 119.9° | 120.0° |
| C5 | C6 | C7 | 120.3° | 120.0° |
| C4 | C3 | C2 | 120.3° | 120.0° |
| C3 | C4 | H1 | 120.1° | 120.0° |
| C4 | C3 | H2 | 119.8° | 120.0° |
| CL1 | C6 | C7 | 119.9° | 120.0° |
| C6 | C7 | C2 | 120.0° | 120.0° |
| C6 | C7 | H3 | 120.0° | 120.0° |
| C3 | C2 | C7 | 119.6° | 120.1° |
| C3 | C2 | C1 | 120.5° | 120.0° |
| C2 | C3 | H2 | 119.8° | 120.0° |
| C7 | C2 | C1 | 119.8° | 120.0° |
| C2 | C7 | H3 | 120.0° | 120.0° |
| C2 | C1 | C | 110.2° | 109.4° |
| C2 | C1 | H4 | 109.3° | 109.5° |
| C2 | C1 | H5 | 109.3° | 109.5° |
| N | C | C1 | 110.2° | 109.4° |
| N | C | H6 | 109.3° | 109.4° |
| N | C | H7 | 109.3° | 109.4° |
| C | N | H8 | 109.5° | 111.0° |
| C | N | H9 | 109.5° | 111.1° |
| C | C1 | H4 | 109.3° | 109.5° |
| C | C1 | H5 | 109.3° | 109.5° |
| C1 | C | H6 | 109.3° | 109.5° |
| C1 | C | H7 | 109.3° | 109.5° |
| H4 | C1 | H5 | 109.5° | 109.5° |
| H6 | C | H7 | 109.5° | 109.5° |
| H8 | N | H9 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C5 | C4 | C6 | 180.0° | 180.0° |
| CL | C5 | C4 | C3 | 180.0° | 180.0° |
| CL | C5 | C6 | CL1 | 0.1° | 0.0° |
| CL | C5 | C6 | C7 | 179.8° | 179.7° |
| CL | C5 | C4 | H1 | 0.0° | 0.0° |
| C5 | C4 | C3 | H1 | 180.0° | 180.0° |
| C4 | C5 | C6 | CL1 | 179.9° | 180.0° |
| C4 | C5 | C6 | C7 | 0.3° | 0.3° |
| C5 | C4 | C3 | C2 | 0.1° | 0.0° |
| C5 | C4 | C3 | H2 | 179.9° | 180.0° |
| C6 | C5 | C4 | C3 | 0.0° | 0.0° |
| C5 | C6 | CL1 | C7 | 179.6° | 179.7° |
| C5 | C6 | C7 | C2 | 0.6° | 0.6° |
| C6 | C5 | C4 | H1 | 180.0° | 180.0° |
| C5 | C6 | C7 | H3 | 179.4° | 179.7° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C4 | C3 | C2 | C7 | 0.4° | 0.3° |
| C4 | C3 | C2 | C1 | 180.0° | 180.0° |
| CL1 | C6 | C7 | C2 | 179.8° | 179.7° |
| CL1 | C6 | C7 | H3 | 0.2° | 0.0° |
| C6 | C7 | C2 | C3 | 0.6° | 0.6° |
| C6 | C7 | C2 | H3 | 180.0° | 179.7° |
| C6 | C7 | C2 | C1 | 179.8° | 179.7° |
| C3 | C2 | C7 | C1 | 179.6° | 179.8° |
| C3 | C2 | C1 | C | 44.1° | 90.0° |
| C2 | C3 | C4 | H1 | 179.9° | 180.0° |
| C3 | C2 | C7 | H3 | 179.3° | 179.8° |
| C3 | C2 | C1 | H4 | 76.0° | 150.0° |
| C3 | C2 | C1 | H5 | 164.2° | 29.9° |
| C7 | C2 | C1 | C | 136.3° | 89.8° |
| C7 | C2 | C3 | H2 | 179.6° | 179.7° |
| C7 | C2 | C1 | H4 | 103.5° | 30.3° |
| C7 | C2 | C1 | H5 | 16.3° | 150.3° |
| C2 | C1 | C | N | 86.6° | 180.0° |
| C2 | C1 | C | H4 | 120.1° | 120.0° |
| C2 | C1 | C | H5 | 120.1° | 120.0° |
| C1 | C2 | C3 | H2 | 0.0° | 0.1° |
| C1 | C2 | C7 | H3 | 0.2° | 0.0° |
| C2 | C1 | H4 | H5 | 119.7° | 120.0° |
| C2 | C1 | C | H6 | 33.5° | 60.0° |
| C2 | C1 | C | H7 | 153.3° | 60.0° |
| N | C | C1 | H6 | 120.1° | 120.0° |
| N | C | C1 | H7 | 120.1° | 120.0° |
| N | C | C1 | H4 | 33.5° | 60.0° |
| N | C | C1 | H5 | 153.3° | 60.0° |
| N | C | H6 | H7 | 119.7° | 120.0° |
| C | N | H8 | H9 | 120.0° | 124.0° |
| C | C1 | H4 | H5 | 119.6° | 120.0° |
| C1 | C | H6 | H7 | 119.7° | 120.0° |
| C1 | C | N | H8 | 180.0° | 56.0° |
| C1 | C | N | H9 | 60.0° | 180.0° |
| H1 | C4 | C3 | H2 | 0.1° | 0.0° |
| H4 | C1 | C | H6 | 153.6° | 180.0° |
| H4 | C1 | C | H7 | 86.6° | 59.9° |
| H5 | C1 | C | H6 | 86.6° | 59.9° |
| H5 | C1 | C | H7 | 33.2° | 180.0° |
| H6 | C | N | H8 | 59.9° | 64.0° |
| H6 | C | N | H9 | 60.1° | 60.0° |
| H7 | C | N | H8 | 59.9° | 176.0° |
| H7 | C | N | H9 | 179.9° | 60.1° |
