DU7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.52Å | |
| C1 | N2 | doub | 1.32Å | 1.30Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.33Å | Aromatic |
| N2 | C4 | sing | 1.33Å | 1.35Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.35Å | Aromatic |
| C4 | N1 | sing | 1.38Å | 1.42Å | |
| C4 | N | doub | 1.32Å | 1.35Å | Aromatic |
| C3 | N | sing | 1.32Å | 1.30Å | Aromatic |
| C3 | CL | sing | 1.74Å | 1.67Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | N2 | 120.2° | 120.4° |
| C | C1 | C2 | 119.9° | 120.4° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H1 | 109.4° | 109.5° |
| C1 | C | H | 109.5° | 109.5° |
| N2 | C1 | C2 | 119.8° | 119.2° |
| C1 | N2 | C4 | 122.7° | 120.7° |
| C1 | C2 | C3 | 115.5° | 118.5° |
| C1 | C2 | H3 | 122.3° | 120.7° |
| N2 | C4 | N1 | 122.7° | 119.2° |
| N2 | C4 | N | 120.1° | 121.6° |
| C2 | C3 | N | 128.2° | 119.2° |
| C2 | C3 | CL | 117.2° | 120.4° |
| C3 | C2 | H3 | 122.3° | 120.7° |
| N1 | C4 | N | 117.2° | 119.2° |
| C4 | N1 | H5 | 109.5° | 120.0° |
| C4 | N1 | H4 | 109.5° | 120.0° |
| C4 | N | C3 | 113.8° | 120.7° |
| N | C3 | CL | 114.6° | 120.4° |
| H5 | N1 | H4 | 109.5° | 120.0° |
| H2 | C | H1 | 109.4° | 109.5° |
| H2 | C | H | 109.5° | 109.5° |
| H1 | C | H | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | N2 | C2 | 179.7° | 179.9° |
| C | C1 | N2 | C4 | 179.7° | 180.0° |
| C | C1 | C2 | C3 | 179.2° | 179.7° |
| C | C1 | C2 | H3 | 0.8° | 0.0° |
| C1 | C | H2 | H1 | 120.0° | 120.0° |
| C1 | C | H2 | H | 120.0° | 120.0° |
| C1 | C | H1 | H | 120.0° | 120.0° |
| N2 | C1 | C2 | C3 | 0.5° | 0.2° |
| C1 | N2 | C4 | N1 | 179.2° | 180.0° |
| C1 | N2 | C4 | N | 1.4° | 0.4° |
| N2 | C1 | C2 | H3 | 179.5° | 180.0° |
| N2 | C1 | C | H2 | 0.0° | 90.0° |
| N2 | C1 | C | H1 | 120.0° | 150.1° |
| N2 | C1 | C | H | 120.0° | 30.0° |
| C2 | C1 | N2 | C4 | 0.6° | 0.1° |
| C1 | C2 | C3 | H3 | 180.0° | 179.8° |
| C1 | C2 | C3 | N | 0.7° | 0.2° |
| C1 | C2 | C3 | CL | 178.3° | 179.8° |
| C2 | C1 | C | H2 | 179.7° | 89.9° |
| C2 | C1 | C | H1 | 59.7° | 30.0° |
| C2 | C1 | C | H | 60.3° | 150.1° |
| N2 | C4 | N1 | N | 179.4° | 179.6° |
| N2 | C4 | N | C3 | 1.1° | 0.3° |
| N2 | C4 | N1 | H5 | 0.0° | 179.7° |
| N2 | C4 | N1 | H4 | 120.0° | 0.4° |
| C2 | C3 | N | C4 | 0.1° | 0.0° |
| C2 | C3 | N | CL | 177.6° | 180.0° |
| N1 | C4 | N | C3 | 179.5° | 179.9° |
| C4 | N1 | H5 | H4 | 120.0° | 179.9° |
| C4 | N | C3 | CL | 177.5° | 180.0° |
| N | C4 | N1 | H5 | 179.4° | 0.1° |
| N | C4 | N1 | H4 | 60.6° | 180.0° |
| N | C3 | C2 | H3 | 179.2° | 180.0° |
| CL | C3 | C2 | H3 | 1.7° | 0.0° |
| H2 | C | H1 | H | 120.0° | 120.0° |
