DKG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C4 | sing | 1.51Å | 1.51Å | |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| N2 | N1 | doub | 1.28Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| N1 | C6 | sing | 1.32Å | 1.34Å | Aromatic |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C4 | C3 | 119.0° | 121.0° |
| C7 | C4 | C5 | 121.7° | 121.1° |
| C4 | C7 | H1 | 109.5° | 109.4° |
| C4 | C7 | H2 | 109.5° | 109.4° |
| C4 | C7 | H3 | 109.5° | 109.5° |
| C3 | C4 | C5 | 119.3° | 118.0° |
| C4 | C3 | N2 | 121.2° | 119.8° |
| C4 | C3 | H5 | 119.4° | 120.1° |
| C4 | C5 | C6 | 118.9° | 118.0° |
| C4 | C5 | H4 | 120.5° | 121.0° |
| C3 | N2 | N1 | 119.4° | 122.2° |
| N2 | C3 | H5 | 119.4° | 120.1° |
| N2 | N1 | C6 | 120.5° | 122.1° |
| C5 | C6 | N1 | 120.7° | 119.9° |
| C6 | C5 | H4 | 120.6° | 121.0° |
| C5 | C6 | H6 | 119.6° | 120.1° |
| N1 | C6 | H6 | 119.7° | 120.0° |
| H1 | C7 | H2 | 109.5° | 109.4° |
| H1 | C7 | H3 | 109.5° | 109.5° |
| H2 | C7 | H3 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C4 | C3 | C5 | 179.4° | 179.8° |
| C7 | C4 | C3 | N2 | 179.6° | 180.0° |
| C7 | C4 | C5 | C6 | 179.8° | 180.0° |
| C4 | C7 | H1 | H2 | 120.0° | 119.9° |
| C4 | C7 | H1 | H3 | 120.0° | 120.0° |
| C4 | C7 | H2 | H3 | 120.0° | 120.0° |
| C7 | C4 | C5 | H4 | 0.2° | 0.1° |
| C7 | C4 | C3 | H5 | 0.4° | 0.1° |
| C4 | C3 | N2 | H5 | 180.0° | 179.9° |
| C4 | C3 | N2 | N1 | 0.4° | 0.1° |
| C3 | C4 | C5 | C6 | 0.3° | 0.2° |
| C3 | C4 | C7 | H1 | 89.7° | 90.1° |
| C3 | C4 | C7 | H2 | 150.2° | 150.0° |
| C3 | C4 | C7 | H3 | 30.3° | 29.9° |
| C3 | C4 | C5 | H4 | 179.7° | 179.7° |
| C5 | C4 | C3 | N2 | 0.1° | 0.2° |
| C4 | C5 | C6 | H4 | 180.0° | 179.9° |
| C4 | C5 | C6 | N1 | 0.0° | 0.1° |
| C5 | C4 | C7 | H1 | 89.7° | 89.7° |
| C5 | C4 | C7 | H2 | 30.3° | 30.2° |
| C5 | C4 | C7 | H3 | 150.3° | 150.2° |
| C5 | C4 | C3 | H5 | 179.8° | 179.7° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C3 | N2 | N1 | C6 | 0.8° | 0.3° |
| N2 | N1 | C6 | C5 | 0.6° | 0.3° |
| N1 | N2 | C3 | H5 | 179.6° | 180.0° |
| N2 | N1 | C6 | H6 | 179.4° | 179.8° |
| C5 | C6 | N1 | H6 | 180.0° | 179.9° |
| N1 | C6 | C5 | H4 | 180.0° | 180.0° |
| H1 | C7 | H2 | H3 | 120.0° | 120.1° |
| H4 | C5 | C6 | H6 | 0.1° | 0.1° |
