K25
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C3 | doub | 1.39Å | 1.41Å | Aromatic |
| C2 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | BR1 | sing | 1.89Å | 1.90Å | |
| C3 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | BR9 | sing | 1.89Å | 1.92Å | |
| C4 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | BR10 | sing | 1.89Å | 1.91Å | |
| C5 | C7 | doub | 1.40Å | 1.42Å | Aromatic |
| C5 | BR11 | sing | 1.89Å | 1.90Å | |
| N6 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| N6 | C13 | sing | 1.37Å | 1.35Å | Aromatic |
| N6 | HN6 | sing | 0.97Å | 1.02Å | |
| C7 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | N14 | sing | 1.36Å | 1.34Å | Aromatic |
| C13 | N14 | doub | 1.31Å | 1.35Å | Aromatic |
| C13 | N15 | sing | 1.38Å | 1.40Å | |
| N15 | C16 | sing | 1.47Å | 1.44Å | |
| N15 | C17 | sing | 1.46Å | 1.44Å | |
| C16 | H161 | sing | 1.09Å | 1.12Å | |
| C16 | H162 | sing | 1.09Å | 1.12Å | |
| C16 | H163 | sing | 1.09Å | 1.12Å | |
| C17 | H171 | sing | 1.09Å | 1.11Å | |
| C17 | H172 | sing | 1.09Å | 1.12Å | |
| C17 | H173 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | C5 | 121.1° | 120.4° |
| C3 | C2 | BR1 | 118.6° | 119.8° |
| C2 | C3 | C4 | 119.8° | 120.4° |
| C2 | C3 | BR9 | 121.5° | 119.8° |
| C5 | C2 | BR1 | 119.9° | 119.8° |
| C2 | C5 | C7 | 119.4° | 119.8° |
| C2 | C5 | BR11 | 122.0° | 120.1° |
| C4 | C3 | BR9 | 118.7° | 119.8° |
| C3 | C4 | C8 | 118.2° | 119.8° |
| C3 | C4 | BR10 | 124.6° | 120.1° |
| C8 | C4 | BR10 | 117.0° | 120.1° |
| C4 | C8 | N6 | 129.8° | 133.8° |
| C4 | C8 | C7 | 123.4° | 120.0° |
| C7 | C5 | BR11 | 117.7° | 120.1° |
| C5 | C7 | C8 | 118.0° | 119.5° |
| C5 | C7 | N14 | 133.9° | 133.3° |
| C8 | N6 | C13 | 106.4° | 107.3° |
| C8 | N6 | HN6 | 127.7° | 126.4° |
| N6 | C8 | C7 | 106.8° | 106.1° |
| C13 | N6 | HN6 | 125.9° | 126.4° |
| N6 | C13 | N14 | 109.8° | 109.8° |
| N6 | C13 | N15 | 120.3° | 125.1° |
| C8 | C7 | N14 | 108.1° | 107.2° |
| C7 | N14 | C13 | 108.1° | 109.6° |
| N14 | C13 | N15 | 129.0° | 125.0° |
| C13 | N15 | C16 | 119.9° | 120.0° |
| C13 | N15 | C17 | 120.1° | 120.0° |
| C16 | N15 | C17 | 119.9° | 120.0° |
| N15 | C16 | H161 | 108.5° | 109.5° |
| N15 | C16 | H162 | 119.9° | 109.5° |
| N15 | C16 | H163 | 108.5° | 109.5° |
| N15 | C17 | H171 | 108.4° | 109.5° |
| N15 | C17 | H172 | 120.1° | 109.4° |
| N15 | C17 | H173 | 108.4° | 109.5° |
| H161 | C16 | H162 | 108.4° | 109.5° |
| H161 | C16 | H163 | 101.5° | 109.4° |
| H162 | C16 | H163 | 108.5° | 109.5° |
| H171 | C17 | H172 | 108.4° | 109.5° |
| H171 | C17 | H173 | 101.6° | 109.5° |
| H172 | C17 | H173 | 108.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | C5 | BR1 | 173.1° | 180.0° |
| C2 | C3 | C4 | BR9 | 177.6° | 180.0° |
| C2 | C3 | C4 | C8 | 0.1° | 0.0° |
| C2 | C3 | C4 | BR10 | 175.7° | 180.0° |
| C3 | C2 | C5 | C7 | 3.8° | 0.0° |
| C3 | C2 | C5 | BR11 | 171.9° | 180.0° |
| C5 | C2 | C3 | C4 | 1.9° | 0.0° |
| C5 | C2 | C3 | BR9 | 175.7° | 180.0° |
| C2 | C5 | C7 | BR11 | 168.7° | 180.0° |
| C2 | C5 | C7 | C8 | 3.9° | 0.1° |
| C2 | C5 | C7 | N14 | 175.5° | 179.7° |
| BR1 | C2 | C3 | C4 | 175.1° | 180.0° |
| BR1 | C2 | C3 | BR9 | 2.5° | 0.0° |
| BR1 | C2 | C5 | C7 | 176.9° | 180.0° |
| BR1 | C2 | C5 | BR11 | 15.0° | 0.0° |
| C3 | C4 | C8 | BR10 | 176.1° | 180.0° |
| C3 | C4 | C8 | N6 | 179.2° | 180.0° |
| C3 | C4 | C8 | C7 | 0.4° | 0.0° |
| BR9 | C3 | C4 | C8 | 177.5° | 180.0° |
| BR9 | C3 | C4 | BR10 | 6.7° | 0.0° |
| C4 | C8 | C7 | C5 | 2.3° | 0.1° |
| C4 | C8 | N6 | C7 | 178.9° | 180.0° |
| C4 | C8 | N6 | C13 | 177.1° | 180.0° |
| C4 | C8 | N6 | HN6 | 2.9° | 0.0° |
| C4 | C8 | C7 | N14 | 177.2° | 179.8° |
| BR10 | C4 | C8 | N6 | 3.0° | 0.0° |
| BR10 | C4 | C8 | C7 | 175.7° | 180.0° |
| C5 | C7 | C8 | N6 | 178.7° | 179.9° |
| C5 | C7 | C8 | N14 | 179.5° | 179.7° |
| C5 | C7 | N14 | C13 | 173.7° | 180.0° |
| BR11 | C5 | C7 | C8 | 172.5° | 179.9° |
| BR11 | C5 | C7 | N14 | 6.8° | 0.3° |
| C8 | N6 | C13 | HN6 | 180.0° | 180.0° |
| N6 | C8 | C7 | N14 | 1.8° | 0.2° |
| C8 | N6 | C13 | N14 | 8.4° | 0.2° |
| C8 | N6 | C13 | N15 | 178.2° | 179.9° |
| C13 | N6 | C8 | C7 | 4.0° | 0.0° |
| N6 | C13 | N14 | C7 | 9.7° | 0.3° |
| N6 | C13 | N14 | N15 | 168.6° | 179.8° |
| N6 | C13 | N15 | C16 | 4.4° | 0.0° |
| N6 | C13 | N15 | C17 | 178.2° | 180.0° |
| HN6 | N6 | C8 | C7 | 176.1° | 180.0° |
| HN6 | N6 | C13 | N14 | 171.7° | 179.8° |
| HN6 | N6 | C13 | N15 | 1.9° | 0.1° |
| C8 | C7 | N14 | C13 | 6.9° | 0.4° |
| C7 | N14 | C13 | N15 | 178.3° | 179.9° |
| N14 | C13 | N15 | C16 | 172.0° | 179.7° |
| N14 | C13 | N15 | C17 | 10.6° | 0.3° |
| C13 | N15 | C16 | C17 | 177.5° | 180.0° |
| C13 | N15 | C16 | H161 | 54.7° | 180.0° |
| C13 | N15 | C16 | H162 | 180.0° | 60.0° |
| C13 | N15 | C16 | H163 | 54.7° | 60.0° |
| C13 | N15 | C17 | H171 | 54.7° | 90.0° |
| C13 | N15 | C17 | H172 | 180.0° | 30.0° |
| C13 | N15 | C17 | H173 | 54.7° | 150.0° |
| N15 | C16 | H161 | H162 | 131.7° | 120.0° |
| N15 | C16 | H161 | H163 | 114.1° | 120.0° |
| N15 | C16 | H162 | H163 | 125.3° | 120.0° |
| C16 | N15 | C17 | H171 | 127.8° | 90.0° |
| C16 | N15 | C17 | H172 | 2.5° | 150.0° |
| C16 | N15 | C17 | H173 | 122.7° | 30.1° |
| C17 | N15 | C16 | H161 | 122.7° | 0.0° |
| C17 | N15 | C16 | H162 | 2.5° | 120.0° |
| C17 | N15 | C16 | H163 | 127.8° | 119.9° |
| N15 | C17 | H171 | H172 | 131.9° | 120.0° |
| N15 | C17 | H171 | H173 | 114.0° | 120.0° |
| N15 | C17 | H172 | H173 | 125.2° | 120.0° |
| H161 | C16 | H162 | H163 | 109.4° | 120.0° |
| H171 | C17 | H172 | H173 | 109.5° | 120.0° |
