KEC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C6 | trip | 1.14Å | 1.14Å | |
| C6 | C5 | sing | 1.47Å | 1.46Å | |
| C5 | C4 | sing | 1.51Å | 1.48Å | |
| C3 | C4 | doub | 1.34Å | 1.36Å | Aromatic |
| C3 | N | sing | 1.37Å | 1.37Å | Aromatic |
| C4 | C7 | sing | 1.46Å | 1.44Å | Aromatic |
| N | C2 | sing | 1.38Å | 1.37Å | Aromatic |
| C7 | C2 | doub | 1.41Å | 1.41Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.37Å | 1.39Å | Aromatic |
| C1 | C | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | BR | sing | 1.89Å | 1.89Å | |
| C | CL | sing | 1.74Å | 1.74Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| N | H6 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C6 | C5 | 171.3° | 180.0° |
| C6 | C5 | C4 | 108.3° | 109.5° |
| C6 | C5 | H3 | 109.8° | 109.5° |
| C6 | C5 | H4 | 109.8° | 109.5° |
| C5 | C4 | C3 | 127.1° | 126.5° |
| C5 | C4 | C7 | 126.4° | 126.5° |
| C4 | C5 | H3 | 109.8° | 109.5° |
| C4 | C5 | H4 | 109.8° | 109.5° |
| C4 | C3 | N | 110.2° | 109.9° |
| C3 | C4 | C7 | 106.3° | 107.0° |
| C4 | C3 | H2 | 124.9° | 125.0° |
| C3 | N | C2 | 109.0° | 109.9° |
| N | C3 | H2 | 124.9° | 125.1° |
| C3 | N | H6 | 125.5° | 125.1° |
| C4 | C7 | C2 | 107.0° | 106.0° |
| C4 | C7 | C8 | 134.0° | 134.0° |
| N | C2 | C7 | 107.4° | 107.2° |
| N | C2 | C1 | 131.1° | 133.5° |
| C2 | N | H6 | 125.5° | 125.1° |
| C2 | C7 | C8 | 119.0° | 119.9° |
| C7 | C2 | C1 | 121.5° | 119.4° |
| C7 | C8 | C9 | 119.2° | 119.8° |
| C7 | C8 | H5 | 120.4° | 120.1° |
| C2 | C1 | C | 117.9° | 119.8° |
| C2 | C1 | H1 | 121.0° | 120.1° |
| C8 | C9 | C | 120.8° | 120.5° |
| C8 | C9 | BR | 118.5° | 119.8° |
| C9 | C8 | H5 | 120.4° | 120.1° |
| C1 | C | C9 | 121.4° | 120.7° |
| C1 | C | CL | 118.5° | 119.7° |
| C | C1 | H1 | 121.0° | 120.1° |
| C | C9 | BR | 120.6° | 119.7° |
| C9 | C | CL | 120.0° | 119.7° |
| H3 | C5 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C6 | C5 | C4 | 56.0° | 1.3° |
| N1 | C6 | C5 | H3 | 63.8° | 121.3° |
| N1 | C6 | C5 | H4 | 175.9° | 118.7° |
| C6 | C5 | C4 | H3 | 119.8° | 120.0° |
| C6 | C5 | C4 | H4 | 119.8° | 120.0° |
| C6 | C5 | C4 | C3 | 105.2° | 95.0° |
| C6 | C5 | C4 | C7 | 69.5° | 85.0° |
| C6 | C5 | H3 | H4 | 120.5° | 120.0° |
| C5 | C4 | C3 | C7 | 175.6° | 180.0° |
| C5 | C4 | C3 | N | 174.9° | 180.0° |
| C5 | C4 | C7 | C2 | 174.5° | 180.0° |
| C5 | C4 | C7 | C8 | 6.1° | 0.0° |
| C5 | C4 | C3 | H2 | 5.1° | 0.0° |
| C4 | C5 | H3 | H4 | 120.5° | 120.0° |
| C4 | C3 | N | H2 | 180.0° | 179.9° |
| C4 | C3 | N | C2 | 0.1° | 0.1° |
| C3 | C4 | C7 | C2 | 1.1° | 0.0° |
| C3 | C4 | C7 | C8 | 178.4° | 180.0° |
| C3 | C4 | C5 | H3 | 135.0° | 25.0° |
| C3 | C4 | C5 | H4 | 14.6° | 145.0° |
| C4 | C3 | N | H6 | 179.9° | 179.9° |
| N | C3 | C4 | C7 | 0.6° | 0.0° |
| C3 | N | C2 | H6 | 180.0° | 179.9° |
| C3 | N | C2 | C7 | 0.8° | 0.1° |
| C3 | N | C2 | C1 | 178.4° | 180.0° |
| C4 | C7 | C2 | N | 1.2° | 0.0° |
| C4 | C7 | C2 | C8 | 179.6° | 180.0° |
| C4 | C7 | C2 | C1 | 178.1° | 180.0° |
| C4 | C7 | C8 | C9 | 179.9° | 180.0° |
| C7 | C4 | C3 | H2 | 179.3° | 180.0° |
| C7 | C4 | C5 | H3 | 50.3° | 155.0° |
| C7 | C4 | C5 | H4 | 170.7° | 35.0° |
| C4 | C7 | C8 | H5 | 0.1° | 0.0° |
| N | C2 | C7 | C1 | 179.3° | 179.9° |
| N | C2 | C7 | C8 | 178.4° | 180.0° |
| N | C2 | C1 | C | 179.3° | 179.9° |
| N | C2 | C1 | H1 | 0.7° | 0.2° |
| C2 | N | C3 | H2 | 179.9° | 180.0° |
| C2 | C7 | C8 | C9 | 0.5° | 0.1° |
| C7 | C2 | C1 | C | 1.6° | 0.0° |
| C7 | C2 | C1 | H1 | 178.4° | 179.7° |
| C2 | C7 | C8 | H5 | 179.5° | 180.0° |
| C7 | C2 | N | H6 | 179.2° | 179.9° |
| C8 | C7 | C2 | C1 | 2.3° | 0.0° |
| C7 | C8 | C9 | H5 | 180.0° | 179.9° |
| C7 | C8 | C9 | C | 2.0° | 0.1° |
| C7 | C8 | C9 | BR | 175.6° | 180.0° |
| C2 | C1 | C | H1 | 180.0° | 179.7° |
| C2 | C1 | C | C9 | 0.9° | 0.0° |
| C2 | C1 | C | CL | 178.3° | 179.7° |
| C1 | C2 | N | H6 | 1.7° | 0.1° |
| C8 | C9 | C | C1 | 2.7° | 0.0° |
| C8 | C9 | C | BR | 177.5° | 180.0° |
| C8 | C9 | C | CL | 176.4° | 179.8° |
| C1 | C | C9 | CL | 179.2° | 179.8° |
| C1 | C | C9 | BR | 174.8° | 180.0° |
| C9 | C | C1 | H1 | 179.1° | 179.7° |
| C | C9 | C8 | H5 | 178.0° | 180.0° |
| BR | C9 | C | CL | 6.1° | 0.3° |
| BR | C9 | C8 | H5 | 4.5° | 0.1° |
| CL | C | C1 | H1 | 1.7° | 0.0° |
| H2 | C3 | N | H6 | 0.1° | 0.1° |
