KR7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C | doub | 1.21Å | 1.24Å | |
| O | C | sing | 1.34Å | 1.36Å | |
| C | C1 | sing | 1.51Å | 1.52Å | |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C3 | C2 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | C7 | doub | 1.38Å | 1.42Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.54Å | |
| C8 | C9 | sing | 1.51Å | 1.53Å | |
| C9 | C10 | doub | 1.39Å | 1.41Å | Aromatic |
| C9 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C13 | doub | 1.39Å | 1.42Å | Aromatic |
| F2 | C12 | sing | 1.40Å | 1.30Å | |
| C11 | C12 | sing | 1.51Å | 1.50Å | |
| C11 | N | doub | 1.32Å | 1.34Å | Aromatic |
| C13 | N | sing | 1.33Å | 1.33Å | Aromatic |
| C13 | C14 | sing | 1.48Å | 1.47Å | |
| F | C12 | sing | 1.40Å | 1.29Å | |
| C12 | F1 | sing | 1.40Å | 1.31Å | |
| C19 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| CL | C18 | sing | 1.74Å | 1.76Å | |
| C18 | C17 | doub | 1.38Å | 1.34Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.37Å | Aromatic |
| C8 | H1 | sing | 1.09Å | 1.10Å | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C20 | H12 | sing | 1.08Å | 1.08Å | |
| C17 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| O | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C | O | 118.5° | 120.0° |
| O1 | C | C1 | 121.6° | 120.0° |
| O | C | C1 | 119.9° | 120.0° |
| C | O | H15 | 109.5° | 117.0° |
| C | C1 | C2 | 114.6° | 109.5° |
| C | C1 | H8 | 108.2° | 109.4° |
| C | C1 | H9 | 108.1° | 109.5° |
| C1 | C2 | C3 | 121.9° | 120.0° |
| C1 | C2 | C5 | 118.4° | 120.0° |
| C2 | C1 | H8 | 108.1° | 109.5° |
| C2 | C1 | H9 | 108.2° | 109.5° |
| C2 | C3 | C4 | 120.3° | 120.0° |
| C3 | C2 | C5 | 119.8° | 120.0° |
| C2 | C3 | H4 | 119.9° | 120.0° |
| C3 | C4 | C7 | 119.5° | 120.0° |
| C4 | C3 | H4 | 119.9° | 120.0° |
| C3 | C4 | H6 | 120.2° | 120.0° |
| C2 | C5 | C6 | 120.8° | 120.0° |
| C2 | C5 | H7 | 119.6° | 120.0° |
| C4 | C7 | C6 | 119.8° | 120.0° |
| C4 | C7 | C8 | 122.1° | 120.0° |
| C7 | C4 | H6 | 120.2° | 120.0° |
| C5 | C6 | C7 | 119.8° | 120.0° |
| C5 | C6 | H5 | 120.1° | 120.0° |
| C6 | C5 | H7 | 119.6° | 120.0° |
| C6 | C7 | C8 | 118.0° | 120.0° |
| C7 | C6 | H5 | 120.1° | 120.0° |
| C7 | C8 | C9 | 112.0° | 109.5° |
| C7 | C8 | H1 | 108.8° | 109.4° |
| C7 | C8 | H2 | 108.9° | 109.5° |
| C8 | C9 | C10 | 119.6° | 120.7° |
| C8 | C9 | C20 | 121.6° | 120.7° |
| C9 | C8 | H1 | 108.9° | 109.4° |
| C9 | C8 | H2 | 108.8° | 109.4° |
| C10 | C9 | C20 | 118.7° | 118.5° |
| C9 | C10 | C11 | 119.8° | 119.4° |
| C9 | C10 | H3 | 120.1° | 120.3° |
| C9 | C20 | C13 | 118.1° | 119.0° |
| C9 | C20 | H12 | 120.9° | 120.5° |
| C10 | C11 | C12 | 120.8° | 119.6° |
| C10 | C11 | N | 120.8° | 120.9° |
| C11 | C10 | H3 | 120.1° | 120.3° |
| C20 | C13 | N | 121.7° | 120.6° |
| C20 | C13 | C14 | 121.0° | 119.7° |
| C13 | C20 | H12 | 121.0° | 120.5° |
| F2 | C12 | C11 | 107.6° | 109.5° |
| F2 | C12 | F | 111.9° | 109.5° |
| F2 | C12 | F1 | 110.4° | 109.5° |
| C12 | C11 | N | 118.4° | 119.5° |
| C11 | C12 | F | 107.6° | 109.5° |
| C11 | C12 | F1 | 113.3° | 109.5° |
| C11 | N | C13 | 120.9° | 121.6° |
| N | C13 | C14 | 117.2° | 119.7° |
| C13 | C14 | C19 | 121.2° | 120.1° |
| C13 | C14 | C15 | 118.7° | 120.1° |
| F | C12 | F1 | 105.9° | 109.5° |
| C14 | C19 | C18 | 118.9° | 119.9° |
| C19 | C14 | C15 | 120.0° | 119.8° |
| C14 | C19 | H14 | 120.6° | 120.1° |
| C19 | C18 | CL | 120.2° | 120.0° |
| C19 | C18 | C17 | 121.0° | 120.1° |
| C18 | C19 | H14 | 120.6° | 120.0° |
| C14 | C15 | C16 | 119.8° | 119.9° |
| C14 | C15 | H10 | 120.0° | 120.1° |
| CL | C18 | C17 | 118.7° | 120.0° |
| C18 | C17 | C16 | 120.2° | 120.2° |
| C18 | C17 | H13 | 119.9° | 119.9° |
| C15 | C16 | C17 | 119.9° | 120.1° |
| C16 | C15 | H10 | 120.1° | 120.1° |
| C15 | C16 | H11 | 120.0° | 119.9° |
| C17 | C16 | H11 | 120.0° | 120.0° |
| C16 | C17 | H13 | 119.9° | 119.9° |
| H1 | C8 | H2 | 109.4° | 109.6° |
| H8 | C1 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C | O | C1 | 179.7° | 179.9° |
| O1 | C | C1 | C2 | 27.9° | 0.0° |
| O1 | C | C1 | H8 | 92.9° | 120.1° |
| O1 | C | C1 | H9 | 148.6° | 120.0° |
| O1 | C | O | H15 | 0.0° | 0.0° |
| O | C | C1 | C2 | 151.8° | 180.0° |
| O | C | C1 | H8 | 87.5° | 60.0° |
| O | C | C1 | H9 | 31.1° | 60.0° |
| C | C1 | C2 | H8 | 120.8° | 120.0° |
| C | C1 | C2 | H9 | 120.7° | 120.0° |
| C | C1 | C2 | C3 | 57.5° | 89.4° |
| C | C1 | C2 | C5 | 122.9° | 90.0° |
| C | C1 | H8 | H9 | 117.6° | 120.0° |
| C1 | C | O | H15 | 179.7° | 180.0° |
| C1 | C2 | C3 | C5 | 179.5° | 179.4° |
| C1 | C2 | C3 | C4 | 179.8° | 179.7° |
| C1 | C2 | C5 | C6 | 178.8° | 180.0° |
| C1 | C2 | C3 | H4 | 0.2° | 0.6° |
| C1 | C2 | C5 | H7 | 1.2° | 0.6° |
| C2 | C1 | H8 | H9 | 117.6° | 120.0° |
| C2 | C3 | C4 | H4 | 180.0° | 179.1° |
| C2 | C3 | C4 | C7 | 0.8° | 0.6° |
| C3 | C2 | C5 | C6 | 0.8° | 0.6° |
| C2 | C3 | C4 | H6 | 179.2° | 179.4° |
| C3 | C2 | C5 | H7 | 179.2° | 180.0° |
| C3 | C2 | C1 | H8 | 178.3° | 30.6° |
| C3 | C2 | C1 | H9 | 63.2° | 150.6° |
| C4 | C3 | C2 | C5 | 0.6° | 0.9° |
| C3 | C4 | C7 | H6 | 180.0° | 180.0° |
| C3 | C4 | C7 | C6 | 0.4° | 0.0° |
| C3 | C4 | C7 | C8 | 177.7° | 179.7° |
| C2 | C5 | C6 | H7 | 180.0° | 179.4° |
| C2 | C5 | C6 | C7 | 2.0° | 0.0° |
| C5 | C2 | C3 | H4 | 179.4° | 180.0° |
| C2 | C5 | C6 | H5 | 178.0° | 180.0° |
| C5 | C2 | C1 | H8 | 2.2° | 150.0° |
| C5 | C2 | C1 | H9 | 116.3° | 30.0° |
| C4 | C7 | C6 | C5 | 1.8° | 0.3° |
| C4 | C7 | C6 | C8 | 177.4° | 179.7° |
| C4 | C7 | C8 | C9 | 96.2° | 90.3° |
| C4 | C7 | C8 | H1 | 24.3° | 149.8° |
| C4 | C7 | C8 | H2 | 143.4° | 29.7° |
| C7 | C4 | C3 | H4 | 179.2° | 179.7° |
| C4 | C7 | C6 | H5 | 178.2° | 179.7° |
| C5 | C6 | C7 | H5 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 179.2° | 180.0° |
| C6 | C7 | C8 | C9 | 81.1° | 90.0° |
| C6 | C7 | C8 | H1 | 158.5° | 29.9° |
| C6 | C7 | C8 | H2 | 39.3° | 150.0° |
| C6 | C7 | C4 | H6 | 179.6° | 180.0° |
| C7 | C6 | C5 | H7 | 178.0° | 179.4° |
| C7 | C8 | C9 | H1 | 120.4° | 119.9° |
| C7 | C8 | C9 | H2 | 120.4° | 120.0° |
| C7 | C8 | C9 | C10 | 154.4° | 90.0° |
| C7 | C8 | C9 | C20 | 27.0° | 90.3° |
| C7 | C8 | H1 | H2 | 118.8° | 120.1° |
| C8 | C7 | C6 | H5 | 0.8° | 0.0° |
| C8 | C7 | C4 | H6 | 2.4° | 0.3° |
| C8 | C9 | C10 | C20 | 178.6° | 179.7° |
| C8 | C9 | C10 | C11 | 178.4° | 180.0° |
| C8 | C9 | C20 | C13 | 179.9° | 180.0° |
| C9 | C8 | H1 | H2 | 118.8° | 120.0° |
| C8 | C9 | C10 | H3 | 1.6° | 0.1° |
| C8 | C9 | C20 | H12 | 0.1° | 0.1° |
| C9 | C10 | C11 | H3 | 180.0° | 180.0° |
| C10 | C9 | C20 | C13 | 1.5° | 0.3° |
| C9 | C10 | C11 | C12 | 178.4° | 180.0° |
| C9 | C10 | C11 | N | 1.1° | 0.0° |
| C10 | C9 | C8 | H1 | 85.2° | 150.1° |
| C10 | C9 | C8 | H2 | 34.0° | 30.0° |
| C10 | C9 | C20 | H12 | 178.5° | 179.8° |
| C20 | C9 | C10 | C11 | 0.2° | 0.3° |
| C9 | C20 | C13 | H12 | 180.0° | 180.0° |
| C9 | C20 | C13 | N | 2.5° | 0.0° |
| C9 | C20 | C13 | C14 | 179.7° | 179.7° |
| C20 | C9 | C8 | H1 | 93.4° | 29.6° |
| C20 | C9 | C8 | H2 | 147.5° | 149.7° |
| C20 | C9 | C10 | H3 | 179.8° | 179.8° |
| C10 | C11 | C12 | F2 | 36.2° | 30.0° |
| C10 | C11 | C12 | N | 179.5° | 180.0° |
| C10 | C11 | N | C13 | 0.1° | 0.3° |
| C10 | C11 | C12 | F | 84.5° | 150.0° |
| C10 | C11 | C12 | F1 | 158.7° | 90.0° |
| C20 | C13 | N | C11 | 1.7° | 0.3° |
| C20 | C13 | N | C14 | 177.4° | 179.8° |
| C20 | C13 | C14 | C19 | 53.2° | 0.5° |
| C20 | C13 | C14 | C15 | 129.9° | 179.7° |
| F2 | C12 | C11 | F | 120.8° | 120.0° |
| F2 | C12 | C11 | F1 | 122.4° | 120.0° |
| F2 | C12 | C11 | N | 144.3° | 150.0° |
| F2 | C12 | F | F1 | 120.4° | 120.0° |
| C12 | C11 | N | C13 | 179.4° | 179.7° |
| C11 | C12 | F | F1 | 121.5° | 120.0° |
| C12 | C11 | C10 | H3 | 1.6° | 0.0° |
| C11 | N | C13 | C14 | 179.0° | 180.0° |
| N | C11 | C12 | F | 94.9° | 30.0° |
| N | C11 | C12 | F1 | 21.8° | 90.0° |
| N | C11 | C10 | H3 | 178.9° | 180.0° |
| N | C13 | C14 | C19 | 124.2° | 179.7° |
| N | C13 | C14 | C15 | 52.8° | 0.0° |
| N | C13 | C20 | H12 | 177.5° | 180.0° |
| C13 | C14 | C19 | C15 | 176.9° | 179.8° |
| C13 | C14 | C19 | C18 | 177.2° | 179.7° |
| C13 | C14 | C15 | C16 | 179.7° | 180.0° |
| C13 | C14 | C15 | H10 | 0.3° | 0.0° |
| C14 | C13 | C20 | H12 | 0.3° | 0.2° |
| C13 | C14 | C19 | H14 | 2.8° | 0.0° |
| C14 | C19 | C18 | H14 | 180.0° | 179.7° |
| C14 | C19 | C18 | CL | 179.2° | 179.7° |
| C14 | C19 | C18 | C17 | 1.7° | 0.5° |
| C19 | C14 | C15 | C16 | 3.3° | 0.2° |
| C19 | C14 | C15 | H10 | 176.7° | 179.8° |
| C18 | C19 | C14 | C15 | 0.3° | 0.5° |
| C19 | C18 | CL | C17 | 177.6° | 179.8° |
| C19 | C18 | C17 | C16 | 0.7° | 0.3° |
| C19 | C18 | C17 | H13 | 179.3° | 180.0° |
| C14 | C15 | C16 | H10 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 4.3° | 0.1° |
| C14 | C15 | C16 | H11 | 175.7° | 180.0° |
| C15 | C14 | C19 | H14 | 179.7° | 179.8° |
| CL | C18 | C17 | C16 | 178.3° | 180.0° |
| CL | C18 | C17 | H13 | 1.7° | 0.2° |
| CL | C18 | C19 | H14 | 0.8° | 0.0° |
| C18 | C17 | C16 | C15 | 2.3° | 0.0° |
| C18 | C17 | C16 | H13 | 180.0° | 179.7° |
| C18 | C17 | C16 | H11 | 177.7° | 180.0° |
| C17 | C18 | C19 | H14 | 178.3° | 179.7° |
| C15 | C16 | C17 | H11 | 180.0° | 179.9° |
| C15 | C16 | C17 | H13 | 177.7° | 179.7° |
| C17 | C16 | C15 | H10 | 175.7° | 180.0° |
| H4 | C3 | C4 | H6 | 0.8° | 0.3° |
| H5 | C6 | C5 | H7 | 2.0° | 0.6° |
| H10 | C15 | C16 | H11 | 4.3° | 0.0° |
| H11 | C16 | C17 | H13 | 2.3° | 0.2° |
