K76
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F8 | C12 | sing | 1.40Å | 1.30Å | |
| C12 | F7 | sing | 1.40Å | 1.31Å | |
| C12 | C8 | sing | 1.51Å | 1.49Å | |
| C12 | F6 | sing | 1.40Å | 1.31Å | |
| F4 | C13 | sing | 1.40Å | 1.32Å | |
| F3 | C13 | sing | 1.40Å | 1.31Å | |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| F1 | C2' | sing | 1.40Å | 1.32Å | |
| C13 | C10 | sing | 1.51Å | 1.50Å | |
| C13 | F5 | sing | 1.40Å | 1.30Å | |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.48Å | 1.48Å | |
| C2' | C3' | sing | 1.54Å | 1.53Å | |
| C2' | C1' | sing | 1.54Å | 1.53Å | |
| C2' | F2 | sing | 1.40Å | 1.32Å | |
| C3' | N1' | sing | 1.47Å | 1.45Å | |
| O | C1 | doub | 1.22Å | 1.22Å | |
| N1' | C1 | sing | 1.35Å | 1.33Å | |
| N1' | C1' | sing | 1.47Å | 1.45Å | |
| C1 | C2 | sing | 1.46Å | 1.51Å | |
| C2 | C3 | doub | 1.34Å | 1.52Å | |
| C5 | N2 | sing | 1.34Å | 1.36Å | Aromatic |
| C5 | N3 | doub | 1.31Å | 1.34Å | Aromatic |
| N2 | C4 | doub | 1.31Å | 1.35Å | Aromatic |
| N3 | N1 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | N1 | sing | 1.35Å | 1.33Å | Aromatic |
| N1 | C3 | sing | 1.38Å | 1.46Å | |
| C9 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H7 | sing | 1.08Å | 1.08Å | |
| C1' | H9 | sing | 1.09Å | 1.10Å | |
| C1' | H10 | sing | 1.09Å | 1.10Å | |
| C3' | H11 | sing | 1.09Å | 1.10Å | |
| C3' | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F8 | C12 | F7 | 109.6° | 109.5° |
| F8 | C12 | C8 | 107.9° | 109.5° |
| F8 | C12 | F6 | 110.2° | 109.5° |
| F7 | C12 | C8 | 110.5° | 109.5° |
| F7 | C12 | F6 | 108.1° | 109.4° |
| C8 | C12 | F6 | 110.6° | 109.5° |
| C12 | C8 | C9 | 119.0° | 119.9° |
| C12 | C8 | C7 | 120.6° | 119.9° |
| F4 | C13 | F3 | 108.8° | 109.5° |
| F4 | C13 | C10 | 109.7° | 109.5° |
| F4 | C13 | F5 | 110.2° | 109.5° |
| F3 | C13 | C10 | 113.7° | 109.4° |
| F3 | C13 | F5 | 106.0° | 109.5° |
| C8 | C9 | C10 | 120.9° | 120.3° |
| C9 | C8 | C7 | 120.4° | 120.1° |
| C8 | C9 | H1 | 119.6° | 119.9° |
| C9 | C10 | C13 | 120.9° | 119.9° |
| C9 | C10 | C11 | 119.1° | 120.1° |
| C10 | C9 | H1 | 119.5° | 119.9° |
| C8 | C7 | C6 | 119.1° | 119.9° |
| C8 | C7 | H2 | 120.5° | 120.1° |
| F1 | C2' | C3' | 114.1° | 114.2° |
| F1 | C2' | C1' | 110.7° | 114.4° |
| F1 | C2' | F2 | 113.5° | 113.5° |
| C10 | C13 | F5 | 108.4° | 109.5° |
| C13 | C10 | C11 | 120.1° | 120.0° |
| C10 | C11 | C6 | 120.0° | 119.9° |
| C10 | C11 | H3 | 120.0° | 120.0° |
| C7 | C6 | C11 | 120.5° | 119.7° |
| C7 | C6 | C5 | 118.7° | 120.2° |
| C6 | C7 | H2 | 120.4° | 120.0° |
| C11 | C6 | C5 | 120.8° | 120.1° |
| C6 | C11 | H3 | 120.0° | 120.1° |
| C6 | C5 | N2 | 125.9° | 125.6° |
| C6 | C5 | N3 | 125.3° | 125.6° |
| C3' | C2' | C1' | 90.5° | 83.2° |
| C3' | C2' | F2 | 113.8° | 114.2° |
| C2' | C3' | N1' | 86.3° | 87.9° |
| C2' | C3' | H11 | 114.9° | 113.4° |
| C2' | C3' | H12 | 114.9° | 113.6° |
| C1' | C2' | F2 | 112.1° | 114.1° |
| C2' | C1' | N1' | 86.3° | 88.0° |
| C2' | C1' | H9 | 114.9° | 113.4° |
| C2' | C1' | H10 | 114.9° | 113.5° |
| C3' | N1' | C1 | 131.3° | 136.1° |
| C3' | N1' | C1' | 96.8° | 87.9° |
| N1' | C3' | H11 | 114.9° | 113.5° |
| N1' | C3' | H12 | 114.9° | 113.5° |
| O | C1 | N1' | 123.2° | 120.0° |
| O | C1 | C2 | 120.7° | 120.0° |
| C1 | N1' | C1' | 132.0° | 136.0° |
| N1' | C1 | C2 | 116.1° | 120.0° |
| N1' | C1' | H9 | 114.9° | 113.5° |
| N1' | C1' | H10 | 114.9° | 113.5° |
| C1 | C2 | C3 | 112.5° | 120.0° |
| C1 | C2 | H7 | 123.8° | 120.0° |
| C2 | C3 | N1 | 105.7° | 120.0° |
| C2 | C3 | H5 | 127.2° | 120.0° |
| C3 | C2 | H7 | 123.8° | 120.0° |
| N2 | C5 | N3 | 108.8° | 108.8° |
| C5 | N2 | C4 | 109.4° | 109.8° |
| C5 | N3 | N1 | 105.0° | 106.8° |
| N2 | C4 | N1 | 106.1° | 108.2° |
| N2 | C4 | H4 | 127.0° | 125.9° |
| N3 | N1 | C4 | 110.7° | 106.4° |
| N3 | N1 | C3 | 114.4° | 126.8° |
| C4 | N1 | C3 | 134.9° | 126.7° |
| N1 | C4 | H4 | 127.0° | 125.9° |
| N1 | C3 | H5 | 127.2° | 120.0° |
| H9 | C1' | H10 | 109.5° | 112.8° |
| H11 | C3' | H12 | 109.5° | 112.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F8 | C12 | F7 | C8 | 118.7° | 120.0° |
| F8 | C12 | F7 | F6 | 120.1° | 120.0° |
| F8 | C12 | C8 | F6 | 120.6° | 120.0° |
| F8 | C12 | C8 | C9 | 74.8° | 150.0° |
| F8 | C12 | C8 | C7 | 104.4° | 30.0° |
| F7 | C12 | C8 | F6 | 119.7° | 120.0° |
| F7 | C12 | C8 | C9 | 165.5° | 90.0° |
| F7 | C12 | C8 | C7 | 15.4° | 90.0° |
| C12 | C8 | C9 | C7 | 179.2° | 180.0° |
| C12 | C8 | C9 | C10 | 180.0° | 179.9° |
| C12 | C8 | C7 | C6 | 179.6° | 180.0° |
| C12 | C8 | C9 | H1 | 0.0° | 0.0° |
| C12 | C8 | C7 | H2 | 0.4° | 0.0° |
| F6 | C12 | C8 | C9 | 45.8° | 30.0° |
| F6 | C12 | C8 | C7 | 135.0° | 150.0° |
| F4 | C13 | F3 | C10 | 122.6° | 120.0° |
| F4 | C13 | F3 | F5 | 118.5° | 120.0° |
| F4 | C13 | C10 | C9 | 125.8° | 59.8° |
| F4 | C13 | C10 | F5 | 120.3° | 120.0° |
| F4 | C13 | C10 | C11 | 54.3° | 120.0° |
| F3 | C13 | C10 | C9 | 3.7° | 179.8° |
| F3 | C13 | C10 | F5 | 117.6° | 120.0° |
| F3 | C13 | C10 | C11 | 176.4° | 0.0° |
| C8 | C9 | C10 | H1 | 180.0° | 179.9° |
| C8 | C9 | C10 | C13 | 179.7° | 180.0° |
| C8 | C9 | C10 | C11 | 0.2° | 0.2° |
| C9 | C8 | C7 | C6 | 1.2° | 0.0° |
| C9 | C8 | C7 | H2 | 178.8° | 180.0° |
| C10 | C9 | C8 | C7 | 0.8° | 0.0° |
| C9 | C10 | C13 | C11 | 179.9° | 179.8° |
| C9 | C10 | C13 | F5 | 113.9° | 60.3° |
| C9 | C10 | C11 | C6 | 0.0° | 0.5° |
| C9 | C10 | C11 | H3 | 180.0° | 179.7° |
| C8 | C7 | C6 | H2 | 180.0° | 180.0° |
| C8 | C7 | C6 | C11 | 1.0° | 0.3° |
| C8 | C7 | C6 | C5 | 179.8° | 180.0° |
| C7 | C8 | C9 | H1 | 179.2° | 180.0° |
| F1 | C2' | C3' | C1' | 113.1° | 113.7° |
| F1 | C2' | C3' | F2 | 132.4° | 132.9° |
| F1 | C2' | C1' | F2 | 127.8° | 132.9° |
| F1 | C2' | C3' | N1' | 110.5° | 87.5° |
| F1 | C2' | C1' | N1' | 113.6° | 87.3° |
| F1 | C2' | C1' | H9 | 130.6° | 27.5° |
| F1 | C2' | C1' | H10 | 2.2° | 157.9° |
| F1 | C2' | C3' | H11 | 5.3° | 157.8° |
| F1 | C2' | C3' | H12 | 133.7° | 27.3° |
| C13 | C10 | C11 | C6 | 179.9° | 179.7° |
| C13 | C10 | C9 | H1 | 0.2° | 0.0° |
| C13 | C10 | C11 | H3 | 0.1° | 0.0° |
| F5 | C13 | C10 | C11 | 66.0° | 120.0° |
| C10 | C11 | C6 | C7 | 0.4° | 0.5° |
| C10 | C11 | C6 | H3 | 180.0° | 179.8° |
| C10 | C11 | C6 | C5 | 179.6° | 179.7° |
| C11 | C10 | C9 | H1 | 179.8° | 179.7° |
| C7 | C6 | C11 | C5 | 179.2° | 179.8° |
| C7 | C6 | C5 | N2 | 4.9° | 0.1° |
| C7 | C6 | C5 | N3 | 174.9° | 179.7° |
| C7 | C6 | C11 | H3 | 179.6° | 179.7° |
| C11 | C6 | C5 | N2 | 175.9° | 179.7° |
| C11 | C6 | C5 | N3 | 4.3° | 0.1° |
| C11 | C6 | C7 | H2 | 179.0° | 179.7° |
| C6 | C5 | N2 | N3 | 179.9° | 179.7° |
| C6 | C5 | N2 | C4 | 179.6° | 180.0° |
| C6 | C5 | N3 | N1 | 179.7° | 179.9° |
| C5 | C6 | C7 | H2 | 0.2° | 0.0° |
| C5 | C6 | C11 | H3 | 0.4° | 0.1° |
| C3' | C2' | C1' | F2 | 116.0° | 113.6° |
| C2' | C3' | N1' | H11 | 115.8° | 114.7° |
| C2' | C3' | N1' | H12 | 115.8° | 114.9° |
| C2' | C3' | N1' | C1 | 176.7° | 153.0° |
| C3' | C2' | C1' | N1' | 2.5° | 26.2° |
| C3' | C2' | C1' | H9 | 113.3° | 141.0° |
| C3' | C2' | C1' | H10 | 118.3° | 88.6° |
| C2' | C3' | H11 | H12 | 131.0° | 130.9° |
| C2' | C1' | N1' | C1 | 176.7° | 153.0° |
| C2' | C1' | N1' | H9 | 115.8° | 114.7° |
| C2' | C1' | N1' | H10 | 115.8° | 114.8° |
| C2' | C1' | H9 | H10 | 131.1° | 130.8° |
| C1' | C2' | C3' | H11 | 118.4° | 88.5° |
| C1' | C2' | C3' | H12 | 113.3° | 141.0° |
| F2 | C2' | C3' | N1' | 117.1° | 139.7° |
| F2 | C2' | C1' | N1' | 118.6° | 139.8° |
| F2 | C2' | C1' | H9 | 2.8° | 105.5° |
| F2 | C2' | C1' | H10 | 125.6° | 25.0° |
| F2 | C2' | C3' | H11 | 127.1° | 24.9° |
| F2 | C2' | C3' | H12 | 1.3° | 105.6° |
| C3' | N1' | C1 | O | 0.1° | 179.6° |
| C3' | N1' | C1 | C1' | 179.2° | 179.5° |
| C3' | N1' | C1 | C2 | 178.9° | 0.4° |
| C3' | N1' | C1' | H9 | 113.1° | 142.1° |
| C3' | N1' | C1' | H10 | 118.5° | 87.5° |
| N1' | C3' | H11 | H12 | 131.1° | 130.8° |
| O | C1 | N1' | C2 | 179.0° | 180.0° |
| O | C1 | N1' | C1' | 179.3° | 0.1° |
| O | C1 | C2 | C3 | 61.3° | 0.0° |
| O | C1 | C2 | H7 | 118.7° | 180.0° |
| N1' | C1 | C2 | C3 | 119.6° | 180.0° |
| N1' | C1 | C2 | H7 | 60.3° | 0.0° |
| C1 | N1' | C1' | H9 | 67.5° | 38.2° |
| C1 | N1' | C1' | H10 | 60.9° | 92.2° |
| C1 | N1' | C3' | H11 | 60.9° | 92.3° |
| C1 | N1' | C3' | H12 | 67.5° | 38.1° |
| C1' | N1' | C1 | C2 | 0.3° | 180.0° |
| N1' | C1' | H9 | H10 | 131.0° | 130.8° |
| C1' | N1' | C3' | H11 | 118.5° | 87.4° |
| C1' | N1' | C3' | H12 | 113.1° | 142.2° |
| C1 | C2 | C3 | H7 | 180.0° | 180.0° |
| C1 | C2 | C3 | N1 | 143.3° | 180.0° |
| C1 | C2 | C3 | H5 | 36.7° | 0.0° |
| C2 | C3 | N1 | N3 | 64.5° | 0.2° |
| C2 | C3 | N1 | C4 | 113.9° | 180.0° |
| C2 | C3 | N1 | H5 | 180.0° | 180.0° |
| N2 | C5 | N3 | N1 | 0.4° | 0.4° |
| C5 | N2 | C4 | N1 | 0.9° | 0.0° |
| C5 | N2 | C4 | H4 | 179.1° | 180.0° |
| N3 | C5 | N2 | C4 | 0.3° | 0.3° |
| C5 | N3 | N1 | C4 | 0.9° | 0.3° |
| C5 | N3 | N1 | C3 | 179.7° | 179.8° |
| N2 | C4 | N1 | N3 | 1.1° | 0.2° |
| N2 | C4 | N1 | H4 | 180.0° | 180.0° |
| N2 | C4 | N1 | C3 | 179.5° | 180.0° |
| N3 | N1 | C4 | C3 | 178.4° | 179.8° |
| N3 | N1 | C4 | H4 | 178.9° | 179.8° |
| N3 | N1 | C3 | H5 | 115.5° | 179.7° |
| C4 | N1 | C3 | H5 | 66.1° | 0.0° |
| C3 | N1 | C4 | H4 | 0.5° | 0.0° |
| N1 | C3 | C2 | H7 | 36.7° | 0.0° |
| H5 | C3 | C2 | H7 | 143.3° | 180.0° |
