KEX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | N1 | sing | 1.29Å | 1.33Å | Aromatic |
| N2 | N3 | doub | 1.29Å | 1.31Å | Aromatic |
| N1 | C7 | sing | 1.35Å | 1.41Å | Aromatic |
| N3 | N4 | sing | 1.29Å | 1.32Å | Aromatic |
| C7 | N4 | doub | 1.31Å | 1.34Å | Aromatic |
| C7 | C6 | sing | 1.51Å | 1.49Å | |
| C6 | C5 | sing | 1.51Å | 1.50Å | |
| C4 | C5 | doub | 1.34Å | 1.36Å | Aromatic |
| C4 | N | sing | 1.37Å | 1.37Å | Aromatic |
| C5 | C8 | sing | 1.46Å | 1.44Å | Aromatic |
| N | C3 | sing | 1.38Å | 1.37Å | Aromatic |
| C8 | C3 | doub | 1.41Å | 1.41Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C | doub | 1.37Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C | BR | sing | 1.89Å | 1.90Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| N | H8 | sing | 0.97Å | 1.00Å | |
| C1 | CL1 | sing | 1.74Å | 375.51Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | N2 | N3 | 114.0° | 108.8° |
| N2 | N1 | C7 | 102.2° | 107.2° |
| N2 | N1 | H6 | 128.9° | 126.4° |
| N2 | N3 | N4 | 106.6° | 109.4° |
| N1 | C7 | N4 | 108.1° | 106.7° |
| N1 | C7 | C6 | 125.2° | 126.7° |
| C7 | N1 | H6 | 128.9° | 126.4° |
| N3 | N4 | C7 | 109.1° | 108.0° |
| N4 | C7 | C6 | 126.7° | 126.6° |
| C7 | C6 | C5 | 113.1° | 109.5° |
| C7 | C6 | H4 | 108.6° | 109.5° |
| C7 | C6 | H5 | 108.5° | 109.5° |
| C6 | C5 | C4 | 127.3° | 126.5° |
| C6 | C5 | C8 | 126.3° | 126.5° |
| C5 | C6 | H4 | 108.5° | 109.5° |
| C5 | C6 | H5 | 108.6° | 109.5° |
| C5 | C4 | N | 110.2° | 109.9° |
| C4 | C5 | C8 | 106.3° | 107.0° |
| C5 | C4 | H3 | 124.9° | 125.1° |
| C4 | N | C3 | 109.0° | 109.9° |
| N | C4 | H3 | 124.9° | 125.0° |
| C4 | N | H8 | 125.5° | 125.0° |
| C5 | C8 | C3 | 107.1° | 106.0° |
| C5 | C8 | C9 | 134.0° | 134.0° |
| N | C3 | C8 | 107.4° | 107.2° |
| N | C3 | C2 | 130.9° | 133.5° |
| C3 | N | H8 | 125.5° | 125.1° |
| C3 | C8 | C9 | 118.9° | 120.0° |
| C8 | C3 | C2 | 121.7° | 119.3° |
| C8 | C9 | C | 118.7° | 119.8° |
| C8 | C9 | H7 | 120.7° | 120.1° |
| C3 | C2 | C1 | 118.8° | 119.8° |
| C3 | C2 | H2 | 120.6° | 120.1° |
| C9 | C | C1 | 122.3° | 120.5° |
| C9 | C | BR | 118.7° | 119.8° |
| C | C9 | H7 | 120.6° | 120.1° |
| C2 | C1 | C | 119.5° | 120.7° |
| C1 | C2 | H2 | 120.6° | 120.1° |
| C2 | C1 | CL1 | 83.2° | 119.7° |
| C1 | C | BR | 118.9° | 119.8° |
| C | C1 | CL1 | 38.6° | 119.7° |
| H4 | C6 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | N1 | C7 | H6 | 180.0° | 180.0° |
| N1 | N2 | N3 | N4 | 0.0° | 0.0° |
| N2 | N1 | C7 | N4 | 0.3° | 0.0° |
| N2 | N1 | C7 | C6 | 177.5° | 179.7° |
| N3 | N2 | N1 | C7 | 0.2° | 0.0° |
| N2 | N3 | N4 | C7 | 0.3° | 0.0° |
| N3 | N2 | N1 | H6 | 179.8° | 180.0° |
| N1 | C7 | N4 | N3 | 0.4° | 0.0° |
| N1 | C7 | N4 | C6 | 177.8° | 179.7° |
| N1 | C7 | C6 | C5 | 146.3° | 125.3° |
| N1 | C7 | C6 | H4 | 93.2° | 5.3° |
| N1 | C7 | C6 | H5 | 25.7° | 114.7° |
| N3 | N4 | C7 | C6 | 177.5° | 179.7° |
| N4 | C7 | C6 | C5 | 31.2° | 55.0° |
| N4 | C7 | C6 | H4 | 89.4° | 175.1° |
| N4 | C7 | C6 | H5 | 151.7° | 64.9° |
| N4 | C7 | N1 | H6 | 179.6° | 180.0° |
| C7 | C6 | C5 | H4 | 120.5° | 120.0° |
| C7 | C6 | C5 | H5 | 120.6° | 120.0° |
| C7 | C6 | C5 | C4 | 102.1° | 95.0° |
| C7 | C6 | C5 | C8 | 73.3° | 85.0° |
| C7 | C6 | H4 | H5 | 118.3° | 120.0° |
| C6 | C7 | N1 | H6 | 2.5° | 0.3° |
| C6 | C5 | C4 | C8 | 176.1° | 179.9° |
| C6 | C5 | C4 | N | 174.5° | 180.0° |
| C6 | C5 | C8 | C3 | 174.1° | 179.9° |
| C6 | C5 | C8 | C9 | 7.3° | 0.0° |
| C6 | C5 | C4 | H3 | 5.5° | 0.0° |
| C5 | C6 | H4 | H5 | 118.3° | 120.0° |
| C5 | C4 | N | H3 | 180.0° | 179.9° |
| C5 | C4 | N | C3 | 0.5° | 0.0° |
| C4 | C5 | C8 | C3 | 2.1° | 0.0° |
| C4 | C5 | C8 | C9 | 176.5° | 179.9° |
| C4 | C5 | C6 | H4 | 137.4° | 25.0° |
| C4 | C5 | C6 | H5 | 18.5° | 145.0° |
| C5 | C4 | N | H8 | 179.5° | 180.0° |
| N | C4 | C5 | C8 | 1.6° | 0.0° |
| C4 | N | C3 | H8 | 180.0° | 180.0° |
| C4 | N | C3 | C8 | 0.8° | 0.0° |
| C4 | N | C3 | C2 | 179.8° | 180.0° |
| C5 | C8 | C3 | N | 1.8° | 0.0° |
| C5 | C8 | C3 | C9 | 178.8° | 179.9° |
| C5 | C8 | C3 | C2 | 178.8° | 180.0° |
| C5 | C8 | C9 | C | 179.6° | 179.8° |
| C8 | C5 | C4 | H3 | 178.4° | 179.9° |
| C8 | C5 | C6 | H4 | 47.2° | 154.9° |
| C8 | C5 | C6 | H5 | 166.1° | 34.9° |
| C5 | C8 | C9 | H7 | 0.4° | 0.1° |
| N | C3 | C8 | C2 | 179.4° | 180.0° |
| N | C3 | C8 | C9 | 177.0° | 179.9° |
| N | C3 | C2 | C1 | 178.0° | 180.0° |
| N | C3 | C2 | H2 | 2.0° | 0.1° |
| C3 | N | C4 | H3 | 179.5° | 179.9° |
| C3 | C8 | C9 | C | 1.9° | 0.1° |
| C8 | C3 | C2 | C1 | 1.2° | 0.0° |
| C8 | C3 | C2 | H2 | 178.8° | 179.9° |
| C3 | C8 | C9 | H7 | 178.1° | 179.8° |
| C8 | C3 | N | H8 | 179.1° | 180.0° |
| C9 | C8 | C3 | C2 | 2.4° | 0.0° |
| C8 | C9 | C | H7 | 180.0° | 179.6° |
| C8 | C9 | C | C1 | 0.4° | 0.4° |
| C8 | C9 | C | BR | 178.7° | 180.0° |
| C3 | C2 | C1 | H2 | 180.0° | 179.9° |
| C3 | C2 | C1 | C | 0.4° | 0.3° |
| C2 | C3 | N | H8 | 0.2° | 0.1° |
| C3 | C2 | C1 | CL1 | 13.0° | 180.0° |
| C9 | C | C1 | C2 | 0.8° | 0.4° |
| C9 | C | C1 | BR | 179.1° | 179.6° |
| C9 | C | C1 | CL1 | 20.9° | 179.8° |
| C2 | C1 | C | CL1 | 21.7° | 179.7° |
| C2 | C1 | C | BR | 179.9° | 180.0° |
| C | C1 | C2 | H2 | 179.6° | 179.8° |
| C1 | C | C9 | H7 | 179.6° | 180.0° |
| BR | C | C9 | H7 | 1.3° | 0.4° |
| BR | C | C1 | CL1 | 158.2° | 0.2° |
| H2 | C2 | C1 | CL1 | 166.9° | 0.1° |
| H3 | C4 | N | H8 | 0.5° | 0.1° |
