06K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C2 | sing | 1.74Å | 1.75Å | |
| N3 | C2 | doub | 1.32Å | 1.32Å | Aromatic |
| N3 | C4 | sing | 1.34Å | 1.36Å | Aromatic |
| C2 | N1 | sing | 1.32Å | 1.31Å | Aromatic |
| N1 | C6 | doub | 1.33Å | 1.31Å | Aromatic |
| C4 | N9 | sing | 1.35Å | 1.36Å | Aromatic |
| C4 | C5 | doub | 1.41Å | 1.37Å | Aromatic |
| N9 | C8 | doub | 1.30Å | 1.32Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.41Å | Aromatic |
| C6 | CL2 | sing | 1.74Å | 1.75Å | |
| C5 | N7 | sing | 1.38Å | 1.36Å | Aromatic |
| C8 | N7 | sing | 1.35Å | 1.33Å | Aromatic |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| N7 | H2 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C2 | N3 | 120.0° | 118.7° |
| CL1 | C2 | N1 | 115.7° | 118.8° |
| C2 | N3 | C4 | 119.1° | 120.4° |
| N3 | C2 | N1 | 124.2° | 122.4° |
| N3 | C4 | N9 | 134.6° | 134.5° |
| N3 | C4 | C5 | 118.9° | 118.6° |
| C2 | N1 | C6 | 119.4° | 121.2° |
| N1 | C6 | C5 | 120.1° | 118.7° |
| N1 | C6 | CL2 | 119.7° | 120.7° |
| N9 | C4 | C5 | 106.5° | 106.8° |
| C4 | N9 | C8 | 108.3° | 109.8° |
| C4 | C5 | C6 | 118.3° | 118.7° |
| C4 | C5 | N7 | 107.8° | 106.0° |
| N9 | C8 | N7 | 110.0° | 110.1° |
| N9 | C8 | H1 | 125.0° | 124.9° |
| C5 | C6 | CL2 | 120.1° | 120.6° |
| C6 | C5 | N7 | 133.9° | 135.3° |
| C5 | N7 | C8 | 107.4° | 107.2° |
| C5 | N7 | H2 | 126.3° | 126.4° |
| N7 | C8 | H1 | 125.0° | 124.9° |
| C8 | N7 | H2 | 126.3° | 126.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C2 | N3 | N1 | 179.9° | 179.8° |
| CL1 | C2 | N3 | C4 | 180.0° | 179.7° |
| CL1 | C2 | N1 | C6 | 179.5° | 179.8° |
| N3 | C2 | N1 | C6 | 0.4° | 0.0° |
| C2 | N3 | C4 | N9 | 179.7° | 180.0° |
| C2 | N3 | C4 | C5 | 0.2° | 0.1° |
| C4 | N3 | C2 | N1 | 0.1° | 0.0° |
| N3 | C4 | N9 | C5 | 179.6° | 180.0° |
| N3 | C4 | N9 | C8 | 179.4° | 180.0° |
| N3 | C4 | C5 | C6 | 0.2° | 0.0° |
| N3 | C4 | C5 | N7 | 179.4° | 180.0° |
| C2 | N1 | C6 | C5 | 0.8° | 0.0° |
| C2 | N1 | C6 | CL2 | 179.1° | 180.0° |
| N1 | C6 | C5 | C4 | 0.6° | 0.0° |
| N1 | C6 | C5 | CL2 | 178.3° | 180.0° |
| N1 | C6 | C5 | N7 | 179.6° | 180.0° |
| N9 | C4 | C5 | C6 | 179.5° | 180.0° |
| N9 | C4 | C5 | N7 | 0.2° | 0.0° |
| C4 | N9 | C8 | N7 | 0.0° | 0.1° |
| C4 | N9 | C8 | H1 | 180.0° | 180.0° |
| C5 | C4 | N9 | C8 | 0.1° | 0.0° |
| C4 | C5 | C6 | N7 | 179.0° | 180.0° |
| C4 | C5 | C6 | CL2 | 178.9° | 180.0° |
| C4 | C5 | N7 | C8 | 0.3° | 0.1° |
| C4 | C5 | N7 | H2 | 179.7° | 179.9° |
| N9 | C8 | N7 | C5 | 0.2° | 0.1° |
| N9 | C8 | N7 | H1 | 180.0° | 179.9° |
| N9 | C8 | N7 | H2 | 179.8° | 179.9° |
| C6 | C5 | N7 | C8 | 179.3° | 180.0° |
| C6 | C5 | N7 | H2 | 0.7° | 0.1° |
| CL2 | C6 | C5 | N7 | 2.1° | 0.0° |
| C5 | N7 | C8 | H2 | 180.0° | 179.9° |
| C5 | N7 | C8 | H1 | 179.8° | 180.0° |
| H1 | C8 | N7 | H2 | 0.2° | 0.1° |
