K22
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR1 | C5 | sing | 1.90Å | 1.89Å | |
| C5 | C2 | doub | 1.40Å | 1.38Å | Aromatic |
| C5 | C7 | sing | 1.38Å | 1.42Å | Aromatic |
| C2 | BR2 | sing | 1.92Å | 1.91Å | |
| C2 | C3 | sing | 1.41Å | 1.38Å | Aromatic |
| C7 | N14 | sing | 1.40Å | 1.35Å | |
| C7 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| N14 | C13 | sing | 1.41Å | 1.36Å | |
| N14 | H14 | sing | 1.01Å | 1.00Å | |
| C13 | S10 | doub | 1.66Å | 1.65Å | |
| C13 | N6 | sing | 1.41Å | 1.34Å | |
| N6 | C8 | sing | 1.40Å | 1.33Å | |
| N6 | H6 | sing | 1.01Å | 1.00Å | |
| C8 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | C3 | doub | 1.40Å | 1.37Å | Aromatic |
| C4 | BR4 | sing | 1.90Å | 1.90Å | |
| C3 | BR3 | sing | 1.92Å | 1.85Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR1 | C5 | C2 | 113.1° | 124.6° |
| BR1 | C5 | C7 | 126.7° | 118.6° |
| C2 | C5 | C7 | 120.2° | 116.7° |
| C5 | C2 | BR2 | 122.0° | 118.6° |
| C5 | C2 | C3 | 117.5° | 121.1° |
| C5 | C7 | N14 | 135.8° | 129.5° |
| C5 | C7 | C8 | 119.5° | 122.2° |
| BR2 | C2 | C3 | 120.5° | 120.3° |
| C2 | C3 | C4 | 124.5° | 121.2° |
| C2 | C3 | BR3 | 118.6° | 120.3° |
| N14 | C7 | C8 | 104.7° | 108.3° |
| C7 | N14 | C13 | 108.7° | 108.1° |
| C7 | N14 | H14 | 125.7° | 125.1° |
| C7 | C8 | N6 | 110.2° | 108.3° |
| C7 | C8 | C4 | 120.2° | 122.1° |
| C13 | N14 | H14 | 125.7° | 126.8° |
| N14 | C13 | S10 | 128.5° | 126.5° |
| N14 | C13 | N6 | 109.5° | 107.0° |
| S10 | C13 | N6 | 122.0° | 126.5° |
| C13 | N6 | C8 | 107.0° | 108.2° |
| C13 | N6 | H6 | 126.5° | 126.8° |
| C8 | N6 | H6 | 126.5° | 125.1° |
| N6 | C8 | C4 | 129.6° | 129.5° |
| C8 | C4 | C3 | 118.1° | 116.7° |
| C8 | C4 | BR4 | 121.2° | 118.6° |
| C3 | C4 | BR4 | 120.6° | 124.7° |
| C4 | C3 | BR3 | 116.9° | 118.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR1 | C5 | C2 | C7 | 179.0° | 180.0° |
| BR1 | C5 | C2 | BR2 | 2.1° | 0.2° |
| BR1 | C5 | C2 | C3 | 178.9° | 180.0° |
| BR1 | C5 | C7 | N14 | 1.0° | 0.0° |
| BR1 | C5 | C7 | C8 | 178.7° | 180.0° |
| C5 | C2 | BR2 | C3 | 178.9° | 179.8° |
| C2 | C5 | C7 | N14 | 179.8° | 180.0° |
| C2 | C5 | C7 | C8 | 0.1° | 0.0° |
| C5 | C2 | C3 | C4 | 0.2° | 0.0° |
| C5 | C2 | C3 | BR3 | 179.8° | 180.0° |
| C7 | C5 | C2 | BR2 | 178.9° | 179.9° |
| C7 | C5 | C2 | C3 | 0.1° | 0.0° |
| C5 | C7 | N14 | C8 | 179.7° | 180.0° |
| C5 | C7 | N14 | C13 | 180.0° | 180.0° |
| C5 | C7 | N14 | H14 | 0.0° | 0.0° |
| C5 | C7 | C8 | N6 | 180.0° | 180.0° |
| C5 | C7 | C8 | C4 | 0.2° | 0.1° |
| BR2 | C2 | C3 | C4 | 179.2° | 179.8° |
| BR2 | C2 | C3 | BR3 | 1.3° | 0.1° |
| C2 | C3 | C4 | C8 | 0.6° | 0.1° |
| C2 | C3 | C4 | BR3 | 179.5° | 180.0° |
| C2 | C3 | C4 | BR4 | 179.9° | 179.8° |
| C7 | N14 | C13 | H14 | 180.0° | 180.0° |
| C7 | N14 | C13 | S10 | 179.5° | 180.0° |
| C7 | N14 | C13 | N6 | 0.3° | 0.0° |
| N14 | C7 | C8 | N6 | 0.2° | 0.1° |
| N14 | C7 | C8 | C4 | 179.6° | 179.9° |
| C8 | C7 | N14 | C13 | 0.3° | 0.0° |
| C8 | C7 | N14 | H14 | 179.7° | 179.9° |
| C7 | C8 | N6 | C13 | 0.1° | 0.1° |
| C7 | C8 | N6 | C4 | 179.8° | 179.9° |
| C7 | C8 | N6 | H6 | 179.9° | 180.0° |
| C7 | C8 | C4 | C3 | 0.5° | 0.1° |
| C7 | C8 | C4 | BR4 | 179.9° | 179.9° |
| N14 | C13 | S10 | N6 | 179.7° | 180.0° |
| N14 | C13 | N6 | C8 | 0.1° | 0.0° |
| N14 | C13 | N6 | H6 | 179.9° | 180.0° |
| H14 | N14 | C13 | S10 | 0.5° | 0.0° |
| H14 | N14 | C13 | N6 | 179.7° | 180.0° |
| S10 | C13 | N6 | C8 | 179.7° | 179.9° |
| S10 | C13 | N6 | H6 | 0.3° | 0.0° |
| C13 | N6 | C8 | H6 | 180.0° | 179.9° |
| C13 | N6 | C8 | C4 | 179.7° | 179.9° |
| N6 | C8 | C4 | C3 | 179.7° | 180.0° |
| N6 | C8 | C4 | BR4 | 0.3° | 0.3° |
| H6 | N6 | C8 | C4 | 0.3° | 0.1° |
| C8 | C4 | C3 | BR4 | 179.4° | 179.8° |
| C8 | C4 | C3 | BR3 | 179.9° | 179.9° |
| BR4 | C4 | C3 | BR3 | 0.5° | 0.2° |
