DKQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C | doub | 1.30Å | 1.34Å | |
| C | N | sing | 1.38Å | 1.29Å | |
| C | C1 | sing | 1.48Å | 1.48Å | |
| C6 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | CL | sing | 1.74Å | 1.75Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| N | H6 | sing | 0.97Å | 1.00Å | |
| N | H7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C | N | 118.8° | 120.0° |
| N1 | C | C1 | 117.7° | 120.0° |
| C | N1 | H5 | 112.0° | 120.0° |
| N | C | C1 | 123.5° | 120.0° |
| C | N | H6 | 120.0° | 120.1° |
| C | N | H7 | 120.0° | 119.9° |
| C | C1 | C6 | 119.0° | 120.1° |
| C | C1 | C2 | 122.3° | 120.1° |
| C1 | C6 | C5 | 120.7° | 119.9° |
| C6 | C1 | C2 | 118.7° | 119.8° |
| C1 | C6 | H4 | 119.6° | 120.1° |
| C6 | C5 | C4 | 119.3° | 120.1° |
| C6 | C5 | H3 | 120.4° | 120.0° |
| C5 | C6 | H4 | 119.6° | 120.0° |
| C1 | C2 | C3 | 120.9° | 119.8° |
| C1 | C2 | H2 | 119.6° | 120.1° |
| C5 | C4 | C3 | 121.4° | 120.2° |
| C5 | C4 | CL | 119.1° | 119.9° |
| C4 | C5 | H3 | 120.4° | 119.9° |
| C2 | C3 | C4 | 118.9° | 120.2° |
| C2 | C3 | H1 | 120.5° | 119.9° |
| C3 | C2 | H2 | 119.5° | 120.1° |
| C3 | C4 | CL | 119.5° | 119.9° |
| C4 | C3 | H1 | 120.6° | 119.9° |
| H6 | N | H7 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C | N | C1 | 177.3° | 180.0° |
| N1 | C | C1 | C6 | 25.4° | 0.0° |
| N1 | C | C1 | C2 | 154.9° | 179.2° |
| N1 | C | N | H6 | 177.3° | 179.9° |
| N1 | C | N | H7 | 2.7° | 0.1° |
| N | C | C1 | C6 | 151.9° | 180.0° |
| N | C | C1 | C2 | 27.8° | 0.8° |
| N | C | N1 | H5 | 177.4° | 179.9° |
| C | N | H6 | H7 | 180.0° | 179.8° |
| C | C1 | C6 | C2 | 179.7° | 179.2° |
| C | C1 | C6 | C5 | 179.6° | 180.0° |
| C | C1 | C2 | C3 | 179.5° | 179.8° |
| C | C1 | C2 | H2 | 0.5° | 0.4° |
| C | C1 | C6 | H4 | 0.4° | 0.8° |
| C1 | C | N1 | H5 | 0.0° | 0.0° |
| C1 | C | N | H6 | 0.0° | 0.1° |
| C1 | C | N | H7 | 180.0° | 180.0° |
| C1 | C6 | C5 | H4 | 180.0° | 179.2° |
| C1 | C6 | C5 | C4 | 0.8° | 0.5° |
| C6 | C1 | C2 | C3 | 0.8° | 0.6° |
| C6 | C1 | C2 | H2 | 179.2° | 179.5° |
| C1 | C6 | C5 | H3 | 179.2° | 179.5° |
| C5 | C6 | C1 | C2 | 0.1° | 0.9° |
| C6 | C5 | C4 | H3 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.5° | 0.0° |
| C6 | C5 | C4 | CL | 178.1° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 1.1° | 0.0° |
| C1 | C2 | C3 | H1 | 178.9° | 179.9° |
| C2 | C1 | C6 | H4 | 179.9° | 179.9° |
| C5 | C4 | C3 | C2 | 0.4° | 0.3° |
| C5 | C4 | C3 | CL | 177.6° | 179.7° |
| C5 | C4 | C3 | H1 | 179.6° | 179.7° |
| C4 | C5 | C6 | H4 | 179.2° | 179.7° |
| C2 | C3 | C4 | H1 | 180.0° | 180.0° |
| C2 | C3 | C4 | CL | 177.2° | 180.0° |
| C4 | C3 | C2 | H2 | 178.9° | 179.9° |
| C3 | C4 | C5 | H3 | 179.5° | 180.0° |
| CL | C4 | C3 | H1 | 2.8° | 0.0° |
| CL | C4 | C5 | H3 | 1.9° | 0.3° |
| H1 | C3 | C2 | H2 | 1.1° | 0.1° |
| H3 | C5 | C6 | H4 | 0.8° | 0.3° |
