KCF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | C3 | doub | 1.35Å | 1.35Å | Aromatic |
| C1 | C4 | doub | 1.36Å | 1.36Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.41Å | Aromatic |
| C3 | N6 | sing | 1.36Å | 1.37Å | Aromatic |
| C5 | N6 | sing | 1.37Å | 1.44Å | Aromatic |
| N6 | N7 | sing | 1.40Å | 1.35Å | Aromatic |
| N7 | C8 | doub | 1.32Å | 1.38Å | Aromatic |
| C5 | N9 | doub | 1.33Å | 1.34Å | Aromatic |
| C8 | N9 | sing | 1.33Å | 1.43Å | Aromatic |
| C8 | N10 | sing | 1.39Å | 1.38Å | |
| C1 | BR11 | sing | 1.89Å | 1.85Å | |
| N10 | C12 | sing | 1.46Å | 1.45Å | |
| N10 | C13 | sing | 1.47Å | 1.46Å | |
| C2 | H14 | sing | 1.08Å | 1.08Å | |
| C3 | H15 | sing | 1.08Å | 1.08Å | |
| C4 | H16 | sing | 1.08Å | 1.08Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| C13 | H20 | sing | 1.09Å | 1.10Å | |
| C13 | H22 | sing | 1.09Å | 1.10Å | |
| C13 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 121.9° | 120.2° |
| C2 | C1 | C4 | 121.9° | 119.6° |
| C2 | C1 | BR11 | 112.9° | 120.2° |
| C1 | C2 | H14 | 119.1° | 119.9° |
| C2 | C3 | N6 | 118.6° | 120.6° |
| C3 | C2 | H14 | 119.0° | 119.9° |
| C2 | C3 | H15 | 120.7° | 119.7° |
| C1 | C4 | C5 | 117.6° | 119.3° |
| C4 | C1 | BR11 | 125.1° | 120.2° |
| C1 | C4 | H16 | 121.3° | 120.4° |
| C4 | C5 | N6 | 119.6° | 119.7° |
| C4 | C5 | N9 | 131.9° | 132.7° |
| C5 | C4 | H16 | 121.2° | 120.4° |
| C3 | N6 | C5 | 120.3° | 120.6° |
| C3 | N6 | N7 | 126.9° | 133.1° |
| N6 | C3 | H15 | 120.7° | 119.7° |
| C5 | N6 | N7 | 112.8° | 106.3° |
| N6 | C5 | N9 | 108.5° | 107.5° |
| N6 | N7 | C8 | 99.0° | 107.1° |
| N7 | C8 | N9 | 116.9° | 109.5° |
| N7 | C8 | N10 | 120.0° | 125.3° |
| C5 | N9 | C8 | 100.9° | 109.6° |
| N9 | C8 | N10 | 123.2° | 125.3° |
| C8 | N10 | C12 | 110.8° | 120.0° |
| C8 | N10 | C13 | 111.3° | 120.0° |
| C12 | N10 | C13 | 122.3° | 120.0° |
| N10 | C12 | H17 | 109.5° | 109.5° |
| N10 | C12 | H18 | 109.5° | 109.5° |
| N10 | C12 | H19 | 109.4° | 109.5° |
| N10 | C13 | H20 | 109.5° | 109.5° |
| N10 | C13 | H22 | 109.4° | 109.5° |
| N10 | C13 | H21 | 109.5° | 109.4° |
| H17 | C12 | H18 | 109.5° | 109.5° |
| H17 | C12 | H19 | 109.5° | 109.5° |
| H18 | C12 | H19 | 109.5° | 109.4° |
| H20 | C13 | H22 | 109.4° | 109.5° |
| H20 | C13 | H21 | 109.5° | 109.4° |
| H22 | C13 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H14 | 180.0° | 179.9° |
| C2 | C1 | C4 | BR11 | 178.5° | 179.7° |
| C2 | C1 | C4 | C5 | 0.5° | 0.0° |
| C1 | C2 | C3 | N6 | 0.2° | 0.0° |
| C1 | C2 | C3 | H15 | 179.7° | 180.0° |
| C2 | C1 | C4 | H16 | 179.5° | 180.0° |
| C3 | C2 | C1 | C4 | 1.6° | 0.0° |
| C2 | C3 | N6 | H15 | 180.0° | 180.0° |
| C2 | C3 | N6 | C5 | 3.0° | 0.0° |
| C2 | C3 | N6 | N7 | 178.0° | 180.0° |
| C3 | C2 | C1 | BR11 | 177.1° | 179.7° |
| C1 | C4 | C5 | H16 | 180.0° | 180.0° |
| C1 | C4 | C5 | N6 | 3.6° | 0.0° |
| C1 | C4 | C5 | N9 | 177.1° | 179.9° |
| C4 | C1 | C2 | H14 | 178.5° | 180.0° |
| C4 | C5 | N6 | C3 | 5.0° | 0.0° |
| C4 | C5 | N6 | N9 | 179.4° | 179.9° |
| C4 | C5 | N6 | N7 | 175.9° | 180.0° |
| C4 | C5 | N9 | C8 | 175.4° | 179.9° |
| C5 | C4 | C1 | BR11 | 179.0° | 179.7° |
| C3 | N6 | C5 | N7 | 179.1° | 180.0° |
| C3 | N6 | N7 | C8 | 168.5° | 180.0° |
| C3 | N6 | C5 | N9 | 175.6° | 180.0° |
| N6 | C3 | C2 | H14 | 179.8° | 179.9° |
| C5 | N6 | N7 | C8 | 10.6° | 0.0° |
| N6 | C5 | N9 | C8 | 5.3° | 0.0° |
| C5 | N6 | C3 | H15 | 177.1° | 180.0° |
| N6 | C5 | C4 | H16 | 176.4° | 180.0° |
| N7 | N6 | C5 | N9 | 3.6° | 0.0° |
| N6 | N7 | C8 | N9 | 15.0° | 0.0° |
| N6 | N7 | C8 | N10 | 164.1° | 180.0° |
| N7 | N6 | C3 | H15 | 1.9° | 0.0° |
| N7 | C8 | N9 | C5 | 13.3° | 0.0° |
| N7 | C8 | N9 | N10 | 179.1° | 179.9° |
| N7 | C8 | N10 | C12 | 26.3° | 0.1° |
| N7 | C8 | N10 | C13 | 165.8° | 180.0° |
| C5 | N9 | C8 | N10 | 165.7° | 180.0° |
| N9 | C5 | C4 | H16 | 2.9° | 0.1° |
| N9 | C8 | N10 | C12 | 154.7° | 180.0° |
| N9 | C8 | N10 | C13 | 15.1° | 0.1° |
| C8 | N10 | C12 | C13 | 134.4° | 179.9° |
| C8 | N10 | C12 | H17 | 180.0° | 90.0° |
| C8 | N10 | C12 | H18 | 60.0° | 150.0° |
| C8 | N10 | C12 | H19 | 60.0° | 30.0° |
| C8 | N10 | C13 | H20 | 180.0° | 0.1° |
| C8 | N10 | C13 | H22 | 60.0° | 120.0° |
| C8 | N10 | C13 | H21 | 60.0° | 120.1° |
| BR11 | C1 | C2 | H14 | 2.8° | 0.3° |
| BR11 | C1 | C4 | H16 | 1.0° | 0.3° |
| N10 | C12 | H17 | H18 | 120.0° | 120.0° |
| N10 | C12 | H17 | H19 | 120.0° | 120.0° |
| N10 | C12 | H18 | H19 | 120.0° | 120.0° |
| C12 | N10 | C13 | H20 | 45.7° | 180.0° |
| C12 | N10 | C13 | H22 | 74.2° | 59.9° |
| C12 | N10 | C13 | H21 | 165.8° | 60.0° |
| C13 | N10 | C12 | H17 | 45.6° | 90.1° |
| C13 | N10 | C12 | H18 | 165.6° | 30.0° |
| C13 | N10 | C12 | H19 | 74.4° | 149.9° |
| N10 | C13 | H20 | H22 | 120.0° | 120.1° |
| N10 | C13 | H20 | H21 | 120.0° | 119.9° |
| N10 | C13 | H22 | H21 | 120.0° | 119.9° |
| H14 | C2 | C3 | H15 | 0.2° | 0.0° |
| H17 | C12 | H18 | H19 | 120.0° | 120.0° |
| H20 | C13 | H22 | H21 | 120.0° | 120.0° |
