K17
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR3 | C3 | sing | 1.90Å | 1.87Å | |
| C3 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| C3 | C7 | sing | 1.39Å | 1.37Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.38Å | Aromatic |
| C2 | BR2 | sing | 1.92Å | 1.88Å | |
| C7 | C6 | doub | 1.39Å | 1.37Å | Aromatic |
| C7 | N8 | sing | 1.37Å | 1.38Å | |
| N8 | C9 | sing | 1.37Å | 1.34Å | |
| N8 | HN8 | sing | 1.01Å | 1.00Å | |
| C9 | N5 | doub | 1.31Å | 1.38Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N5 | C6 | sing | 1.38Å | 1.34Å | |
| C6 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | BR4 | sing | 1.90Å | 1.86Å | |
| C4 | C1 | doub | 1.40Å | 1.38Å | Aromatic |
| C1 | BR1 | sing | 1.92Å | 1.94Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR3 | C3 | C2 | 120.8° | 124.7° |
| BR3 | C3 | C7 | 115.4° | 118.5° |
| C2 | C3 | C7 | 123.8° | 116.8° |
| C3 | C2 | C1 | 121.3° | 121.2° |
| C3 | C2 | BR2 | 117.8° | 118.3° |
| C3 | C7 | C6 | 115.6° | 123.3° |
| C3 | C7 | N8 | 132.6° | 132.3° |
| C1 | C2 | BR2 | 120.9° | 120.5° |
| C2 | C1 | C4 | 114.4° | 121.0° |
| C2 | C1 | BR1 | 122.1° | 120.4° |
| C6 | C7 | N8 | 111.8° | 104.4° |
| C7 | C6 | N5 | 105.0° | 110.8° |
| C7 | C6 | C4 | 121.0° | 119.2° |
| C7 | N8 | C9 | 103.9° | 107.8° |
| C7 | N8 | HN8 | 128.0° | 126.1° |
| C9 | N8 | HN8 | 128.1° | 126.1° |
| N8 | C9 | N5 | 110.3° | 112.0° |
| N8 | C9 | H9 | 124.9° | 122.0° |
| N5 | C9 | H9 | 124.8° | 126.0° |
| C9 | N5 | C6 | 109.0° | 105.1° |
| N5 | C6 | C4 | 134.0° | 130.0° |
| C6 | C4 | BR4 | 118.0° | 117.2° |
| C6 | C4 | C1 | 123.9° | 118.5° |
| BR4 | C4 | C1 | 118.1° | 124.3° |
| C4 | C1 | BR1 | 123.4° | 118.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR3 | C3 | C2 | C7 | 177.5° | 179.8° |
| BR3 | C3 | C2 | C1 | 177.5° | 179.9° |
| BR3 | C3 | C2 | BR2 | 3.9° | 0.1° |
| BR3 | C3 | C7 | C6 | 177.6° | 179.9° |
| BR3 | C3 | C7 | N8 | 1.5° | 0.2° |
| C3 | C2 | C1 | BR2 | 178.5° | 180.0° |
| C2 | C3 | C7 | C6 | 0.0° | 0.1° |
| C2 | C3 | C7 | N8 | 179.1° | 180.0° |
| C3 | C2 | C1 | C4 | 0.2° | 0.1° |
| C3 | C2 | C1 | BR1 | 179.6° | 180.0° |
| C7 | C3 | C2 | C1 | 0.0° | 0.1° |
| C7 | C3 | C2 | BR2 | 178.6° | 179.9° |
| C3 | C7 | C6 | N8 | 179.3° | 180.0° |
| C3 | C7 | N8 | C9 | 179.5° | 180.0° |
| C3 | C7 | N8 | HN8 | 0.5° | 0.0° |
| C3 | C7 | C6 | N5 | 179.7° | 180.0° |
| C3 | C7 | C6 | C4 | 0.2° | 0.0° |
| C2 | C1 | C4 | C6 | 0.4° | 0.0° |
| C2 | C1 | C4 | BR4 | 179.1° | 179.8° |
| C2 | C1 | C4 | BR1 | 179.4° | 179.9° |
| BR2 | C2 | C1 | C4 | 178.7° | 179.9° |
| BR2 | C2 | C1 | BR1 | 1.8° | 0.0° |
| C6 | C7 | N8 | C9 | 1.4° | 0.0° |
| C6 | C7 | N8 | HN8 | 178.6° | 180.0° |
| C7 | C6 | N5 | C9 | 0.3° | 0.0° |
| C7 | C6 | N5 | C4 | 179.8° | 180.0° |
| C7 | C6 | C4 | BR4 | 179.1° | 179.8° |
| C7 | C6 | C4 | C1 | 0.5° | 0.0° |
| C7 | N8 | C9 | HN8 | 180.0° | 180.0° |
| C7 | N8 | C9 | N5 | 1.2° | 0.0° |
| C7 | N8 | C9 | H9 | 178.8° | 179.9° |
| N8 | C7 | C6 | N5 | 1.1° | 0.0° |
| N8 | C7 | C6 | C4 | 179.1° | 180.0° |
| N8 | C9 | N5 | H9 | 180.0° | 179.9° |
| N8 | C9 | N5 | C6 | 0.6° | 0.0° |
| HN8 | N8 | C9 | N5 | 178.8° | 179.9° |
| HN8 | N8 | C9 | H9 | 1.3° | 0.1° |
| C9 | N5 | C6 | C4 | 179.9° | 180.0° |
| H9 | C9 | N5 | C6 | 179.3° | 179.9° |
| N5 | C6 | C4 | BR4 | 1.1° | 0.2° |
| N5 | C6 | C4 | C1 | 179.4° | 180.0° |
| C6 | C4 | BR4 | C1 | 179.6° | 179.8° |
| C6 | C4 | C1 | BR1 | 179.8° | 179.9° |
| BR4 | C4 | C1 | BR1 | 0.3° | 0.2° |
