K8X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| I13 | C1 | sing | 2.10Å | 2.16Å | |
| C2 | C1 | doub | 1.39Å | 1.37Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| N21 | C2 | sing | 1.38Å | 1.34Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.37Å | Aromatic |
| N25 | C3 | sing | 1.36Å | 1.33Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | I19 | sing | 2.10Å | 2.09Å | |
| C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | I17 | sing | 2.10Å | 2.10Å | |
| C6 | I15 | sing | 2.10Å | 2.19Å | |
| C23 | N21 | sing | 1.36Å | 1.35Å | Aromatic |
| C23 | N25 | doub | 1.30Å | 1.35Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| N21 | HN21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| I13 | C1 | C2 | 113.7° | 120.1° |
| I13 | C1 | C6 | 126.5° | 120.1° |
| C2 | C1 | C6 | 119.9° | 119.8° |
| C1 | C2 | N21 | 131.2° | 134.0° |
| C1 | C2 | C3 | 119.9° | 119.9° |
| C1 | C6 | C5 | 121.0° | 120.5° |
| C1 | C6 | I15 | 119.6° | 119.7° |
| N21 | C2 | C3 | 108.9° | 106.0° |
| C2 | N21 | C23 | 106.0° | 107.3° |
| C2 | N21 | HN21 | 127.0° | 126.3° |
| C2 | C3 | N25 | 107.9° | 106.9° |
| C2 | C3 | C4 | 121.0° | 119.6° |
| N25 | C3 | C4 | 131.1° | 133.5° |
| C3 | N25 | C23 | 106.8° | 109.7° |
| C3 | C4 | C5 | 120.5° | 119.7° |
| C3 | C4 | I19 | 112.2° | 120.1° |
| C5 | C4 | I19 | 127.2° | 120.1° |
| C4 | C5 | C6 | 117.7° | 120.5° |
| C4 | C5 | I17 | 122.9° | 119.7° |
| C6 | C5 | I17 | 119.4° | 119.8° |
| C5 | C6 | I15 | 119.4° | 119.8° |
| N21 | C23 | N25 | 110.3° | 110.1° |
| N21 | C23 | H23 | 124.8° | 124.9° |
| C23 | N21 | HN21 | 127.0° | 126.4° |
| N25 | C23 | H23 | 124.8° | 125.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| I13 | C1 | C2 | C6 | 179.2° | 179.7° |
| I13 | C1 | C2 | N21 | 1.4° | 0.2° |
| I13 | C1 | C2 | C3 | 179.1° | 179.7° |
| I13 | C1 | C6 | C5 | 178.6° | 179.8° |
| I13 | C1 | C6 | I15 | 2.3° | 0.3° |
| C1 | C2 | N21 | C3 | 179.6° | 180.0° |
| C1 | C2 | C3 | N25 | 179.9° | 180.0° |
| C1 | C2 | C3 | C4 | 0.4° | 0.0° |
| C2 | C1 | C6 | C5 | 0.5° | 0.0° |
| C2 | C1 | C6 | I15 | 178.6° | 180.0° |
| C1 | C2 | N21 | C23 | 179.8° | 179.9° |
| C1 | C2 | N21 | HN21 | 0.2° | 0.0° |
| C6 | C1 | C2 | N21 | 179.4° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C1 | C6 | C5 | C4 | 0.4° | 0.0° |
| C1 | C6 | C5 | I15 | 179.1° | 180.0° |
| C1 | C6 | C5 | I17 | 178.5° | 180.0° |
| N21 | C2 | C3 | N25 | 0.4° | 0.0° |
| N21 | C2 | C3 | C4 | 180.0° | 180.0° |
| C2 | N21 | C23 | HN21 | 180.0° | 179.9° |
| C2 | N21 | C23 | N25 | 0.6° | 0.1° |
| C2 | N21 | C23 | H23 | 179.4° | 179.9° |
| C2 | C3 | N25 | C4 | 179.5° | 180.0° |
| C2 | C3 | C4 | C5 | 0.5° | 0.0° |
| C2 | C3 | C4 | I19 | 179.8° | 180.0° |
| C3 | C2 | N21 | C23 | 0.6° | 0.0° |
| C2 | C3 | N25 | C23 | 0.1° | 0.0° |
| C3 | C2 | N21 | HN21 | 179.4° | 180.0° |
| N25 | C3 | C4 | C5 | 179.9° | 180.0° |
| N25 | C3 | C4 | I19 | 0.4° | 0.0° |
| C3 | N25 | C23 | N21 | 0.3° | 0.1° |
| C3 | N25 | C23 | H23 | 179.7° | 180.0° |
| C3 | C4 | C5 | I19 | 179.6° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C5 | I17 | 179.0° | 180.0° |
| C4 | C3 | N25 | C23 | 179.5° | 180.0° |
| C4 | C5 | C6 | I17 | 178.9° | 180.0° |
| C4 | C5 | C6 | I15 | 178.7° | 180.0° |
| I19 | C4 | C5 | C6 | 179.7° | 180.0° |
| I19 | C4 | C5 | I17 | 1.4° | 0.0° |
| I17 | C5 | C6 | I15 | 2.4° | 0.0° |
| N21 | C23 | N25 | H23 | 180.0° | 179.9° |
| N25 | C23 | N21 | HN21 | 179.4° | 180.0° |
| H23 | C23 | N21 | HN21 | 0.6° | 0.1° |
