KD6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C4 | doub | 1.34Å | 1.35Å | Aromatic |
| C3 | N | sing | 1.37Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.47Å | 1.43Å | Aromatic |
| N | C2 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | C2 | doub | 1.41Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.37Å | 1.38Å | Aromatic |
| C1 | C | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C | sing | 1.39Å | 1.37Å | Aromatic |
| C7 | BR | sing | 1.89Å | 1.88Å | |
| C | CL | sing | 1.74Å | 1.73Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C3 | N | 110.1° | 109.9° |
| C3 | C4 | C5 | 106.9° | 106.9° |
| C3 | C4 | H4 | 126.6° | 126.5° |
| C4 | C3 | H5 | 125.0° | 125.0° |
| C3 | N | C2 | 108.8° | 109.9° |
| C3 | N | H1 | 125.6° | 125.0° |
| N | C3 | H5 | 125.0° | 125.1° |
| C4 | C5 | C2 | 106.7° | 106.1° |
| C4 | C5 | C6 | 134.3° | 133.9° |
| C5 | C4 | H4 | 126.5° | 126.5° |
| N | C2 | C5 | 107.5° | 107.2° |
| N | C2 | C1 | 132.2° | 133.5° |
| C2 | N | H1 | 125.6° | 125.1° |
| C2 | C5 | C6 | 119.0° | 120.0° |
| C5 | C2 | C1 | 120.2° | 119.4° |
| C5 | C6 | C7 | 119.8° | 119.7° |
| C5 | C6 | H2 | 120.1° | 120.1° |
| C2 | C1 | C | 119.1° | 119.8° |
| C2 | C1 | H3 | 120.4° | 120.1° |
| C6 | C7 | C | 120.6° | 120.5° |
| C6 | C7 | BR | 118.8° | 119.7° |
| C7 | C6 | H2 | 120.1° | 120.1° |
| C1 | C | C7 | 121.2° | 120.6° |
| C1 | C | CL | 119.2° | 119.7° |
| C | C1 | H3 | 120.5° | 120.1° |
| C | C7 | BR | 120.4° | 119.7° |
| C7 | C | CL | 119.6° | 119.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C3 | N | H5 | 180.0° | 179.7° |
| C3 | C4 | C5 | H4 | 180.0° | 179.7° |
| C4 | C3 | N | C2 | 1.3° | 0.0° |
| C3 | C4 | C5 | C2 | 0.1° | 0.3° |
| C3 | C4 | C5 | C6 | 179.3° | 180.0° |
| C4 | C3 | N | H1 | 178.7° | 179.7° |
| N | C3 | C4 | C5 | 0.9° | 0.2° |
| C3 | N | C2 | H1 | 180.0° | 179.7° |
| C3 | N | C2 | C5 | 1.2° | 0.2° |
| C3 | N | C2 | C1 | 179.2° | 179.8° |
| N | C3 | C4 | H4 | 179.1° | 179.9° |
| C4 | C5 | C2 | N | 0.7° | 0.3° |
| C4 | C5 | C2 | C6 | 179.5° | 179.7° |
| C4 | C5 | C2 | C1 | 179.7° | 179.7° |
| C4 | C5 | C6 | C7 | 179.6° | 179.6° |
| C4 | C5 | C6 | H2 | 0.3° | 0.4° |
| C5 | C4 | C3 | H5 | 179.1° | 179.9° |
| N | C2 | C5 | C1 | 179.6° | 180.0° |
| N | C2 | C5 | C6 | 179.8° | 180.0° |
| N | C2 | C1 | C | 177.6° | 180.0° |
| N | C2 | C1 | H3 | 2.5° | 0.1° |
| C2 | N | C3 | H5 | 178.7° | 179.7° |
| C2 | C5 | C6 | C7 | 1.0° | 0.0° |
| C5 | C2 | C1 | C | 1.9° | 0.0° |
| C5 | C2 | N | H1 | 178.8° | 180.0° |
| C2 | C5 | C6 | H2 | 179.1° | 180.0° |
| C5 | C2 | C1 | H3 | 178.0° | 180.0° |
| C2 | C5 | C4 | H4 | 179.9° | 180.0° |
| C6 | C5 | C2 | C1 | 0.2° | 0.0° |
| C5 | C6 | C7 | H2 | 180.0° | 180.0° |
| C5 | C6 | C7 | C | 0.3° | 0.0° |
| C5 | C6 | C7 | BR | 173.9° | 180.0° |
| C6 | C5 | C4 | H4 | 0.7° | 0.3° |
| C2 | C1 | C | H3 | 180.0° | 180.0° |
| C2 | C1 | C | C7 | 3.3° | 0.0° |
| C2 | C1 | C | CL | 176.7° | 180.0° |
| C1 | C2 | N | H1 | 0.8° | 0.1° |
| C6 | C7 | C | C1 | 2.5° | 0.0° |
| C6 | C7 | C | BR | 174.2° | 180.0° |
| C6 | C7 | C | CL | 177.5° | 180.0° |
| C1 | C | C7 | CL | 180.0° | 180.0° |
| C1 | C | C7 | BR | 171.7° | 180.0° |
| C | C7 | C6 | H2 | 179.6° | 180.0° |
| C7 | C | C1 | H3 | 176.7° | 180.0° |
| BR | C7 | C | CL | 8.3° | 0.0° |
| BR | C7 | C6 | H2 | 6.1° | 0.0° |
| CL | C | C1 | H3 | 3.3° | 0.0° |
| H1 | N | C3 | H5 | 1.3° | 0.0° |
| H4 | C4 | C3 | H5 | 0.9° | 0.4° |
