K6X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C1 | doub | 1.37Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| C1 | BR13 | sing | 1.89Å | 1.91Å | |
| C3 | C2 | doub | 1.41Å | 1.36Å | Aromatic |
| C2 | C25 | sing | 1.46Å | 1.45Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.37Å | Aromatic |
| C3 | N21 | sing | 1.37Å | 1.36Å | Aromatic |
| BR19 | C4 | sing | 1.89Å | 1.88Å | |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| BR17 | C5 | sing | 1.89Å | 1.91Å | |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| BR15 | C6 | sing | 1.89Å | 1.90Å | |
| N21 | N23 | sing | 1.40Å | 1.40Å | Aromatic |
| C25 | N23 | doub | 1.30Å | 1.33Å | Aromatic |
| C25 | BR28 | sing | 1.89Å | 1.95Å | |
| N21 | HN21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | C2 | 118.4° | 119.8° |
| C6 | C1 | BR13 | 121.4° | 120.1° |
| C1 | C6 | C5 | 119.5° | 120.6° |
| C1 | C6 | BR15 | 120.3° | 119.7° |
| C2 | C1 | BR13 | 120.2° | 120.1° |
| C1 | C2 | C3 | 123.1° | 119.7° |
| C1 | C2 | C25 | 138.1° | 133.9° |
| C3 | C2 | C25 | 98.8° | 106.3° |
| C2 | C3 | C4 | 117.4° | 119.5° |
| C2 | C3 | N21 | 111.4° | 106.7° |
| C2 | C25 | N23 | 117.9° | 107.8° |
| C2 | C25 | BR28 | 118.9° | 126.1° |
| C4 | C3 | N21 | 131.2° | 133.8° |
| C3 | C4 | BR19 | 113.0° | 120.1° |
| C3 | C4 | C5 | 123.0° | 119.7° |
| C3 | N21 | N23 | 112.1° | 109.0° |
| C3 | N21 | HN21 | 124.0° | 125.5° |
| BR19 | C4 | C5 | 124.0° | 120.1° |
| C4 | C5 | BR17 | 119.0° | 119.7° |
| C4 | C5 | C6 | 118.6° | 120.7° |
| BR17 | C5 | C6 | 122.4° | 119.6° |
| C5 | C6 | BR15 | 120.2° | 119.7° |
| N21 | N23 | C25 | 99.8° | 110.1° |
| N23 | N21 | HN21 | 123.9° | 125.5° |
| N23 | C25 | BR28 | 123.2° | 126.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | C2 | BR13 | 179.3° | 179.7° |
| C6 | C1 | C2 | C3 | 0.7° | 0.2° |
| C6 | C1 | C2 | C25 | 179.7° | 179.8° |
| C1 | C6 | C5 | C4 | 0.0° | 0.5° |
| C1 | C6 | C5 | BR17 | 178.9° | 179.7° |
| C1 | C6 | C5 | BR15 | 179.6° | 179.5° |
| C1 | C2 | C3 | C25 | 179.4° | 180.0° |
| C1 | C2 | C3 | C4 | 0.9° | 0.0° |
| C1 | C2 | C3 | N21 | 179.7° | 180.0° |
| C2 | C1 | C6 | C5 | 0.2° | 0.5° |
| C2 | C1 | C6 | BR15 | 179.8° | 180.0° |
| C1 | C2 | C25 | N23 | 179.5° | 180.0° |
| C1 | C2 | C25 | BR28 | 1.4° | 0.1° |
| BR13 | C1 | C2 | C3 | 180.0° | 180.0° |
| BR13 | C1 | C2 | C25 | 1.0° | 0.0° |
| BR13 | C1 | C6 | C5 | 179.5° | 179.7° |
| BR13 | C1 | C6 | BR15 | 1.0° | 0.2° |
| C2 | C3 | C4 | N21 | 179.3° | 179.9° |
| C2 | C3 | C4 | BR19 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.7° | 0.0° |
| C2 | C3 | N21 | N23 | 0.2° | 0.0° |
| C3 | C2 | C25 | N23 | 0.3° | 0.0° |
| C3 | C2 | C25 | BR28 | 179.4° | 180.0° |
| C2 | C3 | N21 | HN21 | 179.8° | 180.0° |
| C25 | C2 | C3 | C4 | 179.7° | 179.9° |
| C25 | C2 | C3 | N21 | 0.3° | 0.0° |
| C2 | C25 | N23 | N21 | 0.2° | 0.0° |
| C2 | C25 | N23 | BR28 | 179.0° | 180.0° |
| C3 | C4 | BR19 | C5 | 179.3° | 180.0° |
| C3 | C4 | C5 | BR17 | 179.2° | 180.0° |
| C3 | C4 | C5 | C6 | 0.3° | 0.2° |
| C4 | C3 | N21 | N23 | 179.5° | 179.9° |
| C4 | C3 | N21 | HN21 | 0.4° | 0.1° |
| N21 | C3 | C4 | BR19 | 0.7° | 0.0° |
| N21 | C3 | C4 | C5 | 180.0° | 180.0° |
| C3 | N21 | N23 | HN21 | 180.0° | 180.0° |
| C3 | N21 | N23 | C25 | 0.0° | 0.0° |
| BR19 | C4 | C5 | BR17 | 1.6° | 0.1° |
| BR19 | C4 | C5 | C6 | 179.5° | 179.7° |
| C4 | C5 | BR17 | C6 | 178.9° | 179.8° |
| C4 | C5 | C6 | BR15 | 179.6° | 180.0° |
| BR17 | C5 | C6 | BR15 | 1.5° | 0.2° |
| N21 | N23 | C25 | BR28 | 179.3° | 179.9° |
| C25 | N23 | N21 | HN21 | 180.0° | 180.0° |
