KR1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C1 | sing | 1.43Å | 1.46Å | |
| C1 | N1 | trip | 1.14Å | 1.21Å | |
| C21 | F1 | sing | 1.35Å | 1.40Å | |
| O1 | C8 | doub | 1.21Å | 1.29Å | |
| C7 | C2 | doub | 1.38Å | 1.43Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.46Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N2 | C12 | sing | 1.35Å | 1.42Å | |
| N2 | C13 | sing | 1.34Å | 1.40Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| O2 | C12 | doub | 1.22Å | 1.29Å | |
| C4 | C3 | doub | 1.39Å | 1.42Å | Aromatic |
| C13 | N3 | sing | 1.34Å | 1.41Å | |
| N3 | C9 | sing | 1.38Å | 1.47Å | |
| N3 | C17 | sing | 1.47Å | 1.50Å | |
| O3 | C13 | doub | 1.22Å | 1.27Å | |
| C5 | C4 | sing | 1.40Å | 1.45Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| N4 | C20 | sing | 1.39Å | 1.39Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| N4 | HN4A | sing | 0.97Å | 1.00Å | |
| C8 | C5 | sing | 1.48Å | 1.48Å | |
| C5 | C6 | doub | 1.40Å | 1.48Å | Aromatic |
| C20 | N5 | doub | 1.32Å | 1.36Å | Aromatic |
| N5 | C21 | sing | 1.32Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C10 | sing | 1.51Å | 1.57Å | |
| C9 | C8 | sing | 1.48Å | 1.46Å | |
| C11 | C9 | doub | 1.36Å | 1.42Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C10 | H10B | sing | 1.09Å | 1.10Å | |
| C12 | C11 | sing | 1.47Å | 1.51Å | |
| C11 | C14 | sing | 1.51Å | 1.55Å | |
| C15 | C14 | sing | 1.53Å | 1.59Å | |
| C14 | C16 | sing | 1.53Å | 1.52Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C15 | H15B | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C16 | H16B | sing | 1.09Å | 1.10Å | |
| C18 | C17 | sing | 1.51Å | 1.54Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C19 | C18 | doub | 1.38Å | 1.50Å | Aromatic |
| C18 | C22 | sing | 1.39Å | 1.46Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C1 | N1 | 177.4° | 180.0° |
| C1 | C3 | C2 | 119.3° | 120.1° |
| C1 | C3 | C4 | 120.0° | 120.1° |
| F1 | C21 | N5 | 120.0° | 119.6° |
| F1 | C21 | C22 | 119.4° | 119.6° |
| O1 | C8 | C5 | 121.3° | 120.0° |
| O1 | C8 | C9 | 112.5° | 120.0° |
| C7 | C2 | C3 | 121.1° | 120.2° |
| C7 | C2 | H2 | 119.4° | 119.9° |
| C2 | C7 | C6 | 119.2° | 120.3° |
| C2 | C7 | C10 | 121.5° | 119.9° |
| C3 | C2 | H2 | 119.4° | 119.9° |
| C2 | C3 | C4 | 120.7° | 119.9° |
| C12 | N2 | C13 | 125.9° | 120.5° |
| C12 | N2 | HN2 | 117.0° | 119.8° |
| N2 | C12 | O2 | 117.8° | 120.5° |
| N2 | C12 | C11 | 117.1° | 118.9° |
| C13 | N2 | HN2 | 117.1° | 119.7° |
| N2 | C13 | N3 | 118.0° | 121.7° |
| N2 | C13 | O3 | 122.7° | 119.1° |
| O2 | C12 | C11 | 125.1° | 120.6° |
| C3 | C4 | C5 | 117.9° | 119.6° |
| C3 | C4 | H4 | 121.0° | 120.2° |
| C13 | N3 | C9 | 119.4° | 121.2° |
| C13 | N3 | C17 | 113.1° | 119.4° |
| N3 | C13 | O3 | 119.3° | 119.1° |
| C9 | N3 | C17 | 127.5° | 119.4° |
| N3 | C9 | C8 | 111.4° | 120.3° |
| N3 | C9 | C11 | 123.4° | 119.3° |
| N3 | C17 | C18 | 113.8° | 109.4° |
| N3 | C17 | H17 | 108.0° | 109.4° |
| N3 | C17 | H17A | 108.1° | 109.5° |
| C5 | C4 | H4 | 121.1° | 120.2° |
| C4 | C5 | C8 | 117.9° | 120.1° |
| C4 | C5 | C6 | 120.5° | 119.9° |
| C20 | N4 | HN4 | 109.5° | 120.0° |
| C20 | N4 | HN4A | 109.5° | 120.0° |
| N4 | C20 | N5 | 118.9° | 119.7° |
| N4 | C20 | C19 | 122.4° | 119.7° |
| HN4 | N4 | HN4A | 109.5° | 120.0° |
| C8 | C5 | C6 | 121.6° | 120.1° |
| C5 | C8 | C9 | 126.2° | 120.0° |
| C5 | C6 | C7 | 120.5° | 120.1° |
| C5 | C6 | H6 | 119.7° | 119.9° |
| C20 | N5 | C21 | 125.6° | 121.6° |
| N5 | C20 | C19 | 118.7° | 120.7° |
| N5 | C21 | C22 | 120.6° | 120.8° |
| C7 | C6 | H6 | 119.7° | 119.9° |
| C6 | C7 | C10 | 119.3° | 119.8° |
| C7 | C10 | H10 | 109.5° | 109.5° |
| C7 | C10 | H10A | 109.5° | 109.5° |
| C7 | C10 | H10B | 109.4° | 109.5° |
| C8 | C9 | C11 | 125.2° | 120.4° |
| C9 | C11 | C12 | 116.2° | 118.4° |
| C9 | C11 | C14 | 125.8° | 120.8° |
| H10 | C10 | H10A | 109.5° | 109.4° |
| H10 | C10 | H10B | 109.5° | 109.5° |
| H10A | C10 | H10B | 109.5° | 109.5° |
| C12 | C11 | C14 | 118.0° | 120.8° |
| C11 | C14 | C15 | 111.8° | 109.5° |
| C11 | C14 | C16 | 110.9° | 109.5° |
| C11 | C14 | H14 | 107.1° | 109.5° |
| C15 | C14 | C16 | 110.0° | 109.5° |
| C15 | C14 | H14 | 108.1° | 109.4° |
| C14 | C15 | H15 | 109.5° | 109.4° |
| C14 | C15 | H15A | 109.4° | 109.5° |
| C14 | C15 | H15B | 109.5° | 109.5° |
| C16 | C14 | H14 | 108.9° | 109.5° |
| C14 | C16 | H16 | 109.5° | 109.5° |
| C14 | C16 | H16A | 109.5° | 109.5° |
| C14 | C16 | H16B | 109.5° | 109.5° |
| H15 | C15 | H15A | 109.5° | 109.5° |
| H15 | C15 | H15B | 109.4° | 109.4° |
| H15A | C15 | H15B | 109.5° | 109.5° |
| H16 | C16 | H16A | 109.5° | 109.5° |
| H16 | C16 | H16B | 109.4° | 109.4° |
| H16A | C16 | H16B | 109.5° | 109.5° |
| C18 | C17 | H17 | 108.1° | 109.5° |
| C18 | C17 | H17A | 108.1° | 109.5° |
| C17 | C18 | C19 | 120.7° | 120.7° |
| C17 | C18 | C22 | 119.3° | 120.7° |
| H17 | C17 | H17A | 110.8° | 109.5° |
| C19 | C18 | C22 | 120.0° | 118.6° |
| C18 | C19 | C20 | 118.0° | 119.1° |
| C18 | C19 | H19 | 121.0° | 120.4° |
| C18 | C22 | C21 | 117.0° | 119.3° |
| C18 | C22 | H22 | 121.5° | 120.4° |
| C20 | C19 | H19 | 121.0° | 120.5° |
| C21 | C22 | H22 | 121.5° | 120.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C3 | C2 | C7 | 179.8° | 179.7° |
| C1 | C3 | C2 | C4 | 179.6° | 180.0° |
| C1 | C3 | C2 | H2 | 0.1° | 0.0° |
| C1 | C3 | C4 | C5 | 179.8° | 180.0° |
| C1 | C3 | C4 | H4 | 0.3° | 0.1° |
| N1 | C1 | C3 | C2 | 29.8° | 84.5° |
| N1 | C1 | C3 | C4 | 149.8° | 95.5° |
| F1 | C21 | N5 | C20 | 179.8° | 179.9° |
| F1 | C21 | N5 | C22 | 179.6° | 180.0° |
| F1 | C21 | C22 | C18 | 179.7° | 180.0° |
| F1 | C21 | C22 | H22 | 0.2° | 0.0° |
| O1 | C8 | C9 | N3 | 72.4° | 62.3° |
| O1 | C8 | C5 | C4 | 1.0° | 174.6° |
| O1 | C8 | C5 | C9 | 179.4° | 179.9° |
| O1 | C8 | C5 | C6 | 179.3° | 5.3° |
| O1 | C8 | C9 | C11 | 107.2° | 117.7° |
| C7 | C2 | C3 | H2 | 180.0° | 179.7° |
| C7 | C2 | C3 | C4 | 0.3° | 0.2° |
| C2 | C7 | C6 | C5 | 0.8° | 0.5° |
| C2 | C7 | C6 | C10 | 179.8° | 179.5° |
| C2 | C7 | C6 | H6 | 179.2° | 179.7° |
| C2 | C7 | C10 | H10 | 90.1° | 90.5° |
| C2 | C7 | C10 | H10A | 149.9° | 29.4° |
| C2 | C7 | C10 | H10B | 29.9° | 149.5° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C2 | C3 | C4 | H4 | 179.9° | 180.0° |
| C3 | C2 | C7 | C6 | 0.6° | 0.5° |
| C3 | C2 | C7 | C10 | 179.6° | 180.0° |
| H2 | C2 | C3 | C4 | 179.7° | 180.0° |
| H2 | C2 | C7 | C6 | 179.4° | 179.8° |
| H2 | C2 | C7 | C10 | 0.4° | 0.3° |
| C12 | N2 | C13 | HN2 | 180.0° | 179.8° |
| N2 | C12 | O2 | C11 | 179.8° | 180.0° |
| C12 | N2 | C13 | N3 | 0.4° | 0.0° |
| C12 | N2 | C13 | O3 | 179.8° | 179.9° |
| N2 | C12 | C11 | C9 | 0.2° | 0.0° |
| N2 | C12 | C11 | C14 | 179.9° | 179.9° |
| C13 | N2 | C12 | O2 | 180.0° | 180.0° |
| N2 | C13 | N3 | O3 | 179.4° | 179.9° |
| N2 | C13 | N3 | C9 | 0.6° | 0.1° |
| N2 | C13 | N3 | C17 | 179.5° | 180.0° |
| C13 | N2 | C12 | C11 | 0.2° | 0.0° |
| HN2 | N2 | C12 | O2 | 0.0° | 0.2° |
| HN2 | N2 | C13 | N3 | 179.6° | 179.7° |
| HN2 | N2 | C13 | O3 | 0.2° | 0.2° |
| HN2 | N2 | C12 | C11 | 179.8° | 179.8° |
| O2 | C12 | C11 | C9 | 180.0° | 180.0° |
| O2 | C12 | C11 | C14 | 0.3° | 0.1° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C8 | 179.9° | 179.9° |
| C3 | C4 | C5 | C6 | 0.4° | 0.0° |
| C13 | N3 | C9 | C17 | 179.9° | 179.9° |
| C13 | N3 | C9 | C8 | 179.7° | 179.9° |
| C13 | N3 | C9 | C11 | 0.6° | 0.1° |
| C13 | N3 | C17 | C18 | 93.4° | 84.8° |
| C13 | N3 | C17 | H17 | 146.5° | 35.2° |
| C13 | N3 | C17 | H17A | 26.6° | 155.1° |
| C9 | N3 | C13 | O3 | 180.0° | 180.0° |
| N3 | C9 | C8 | C5 | 108.2° | 117.7° |
| N3 | C9 | C8 | C11 | 179.6° | 180.0° |
| N3 | C9 | C11 | C12 | 0.4° | 0.0° |
| N3 | C9 | C11 | C14 | 179.9° | 179.9° |
| C9 | N3 | C17 | C18 | 86.6° | 95.2° |
| C9 | N3 | C17 | H17 | 33.4° | 144.8° |
| C9 | N3 | C17 | H17A | 153.3° | 24.8° |
| C17 | N3 | C13 | O3 | 0.1° | 0.1° |
| C17 | N3 | C9 | C8 | 0.2° | 0.0° |
| C17 | N3 | C9 | C11 | 179.5° | 180.0° |
| N3 | C17 | C18 | H17 | 120.0° | 119.9° |
| N3 | C17 | C18 | H17A | 120.0° | 120.0° |
| N3 | C17 | H17 | H17A | 118.2° | 120.0° |
| N3 | C17 | C18 | C19 | 34.2° | 92.6° |
| N3 | C17 | C18 | C22 | 146.2° | 87.5° |
| C4 | C5 | C8 | C6 | 179.7° | 180.0° |
| C4 | C5 | C6 | C7 | 0.7° | 0.2° |
| C4 | C5 | C6 | H6 | 179.2° | 180.0° |
| C4 | C5 | C8 | C9 | 179.6° | 5.4° |
| H4 | C4 | C5 | C8 | 0.1° | 0.0° |
| H4 | C4 | C5 | C6 | 179.6° | 180.0° |
| C20 | N4 | HN4 | HN4A | 120.0° | 180.0° |
| N4 | C20 | N5 | C19 | 179.5° | 179.9° |
| N4 | C20 | N5 | C21 | 179.7° | 180.0° |
| N4 | C20 | C19 | C18 | 179.6° | 180.0° |
| N4 | C20 | C19 | H19 | 0.4° | 0.0° |
| HN4 | N4 | C20 | N5 | 0.0° | 0.0° |
| HN4 | N4 | C20 | C19 | 179.5° | 180.0° |
| HN4A | N4 | C20 | N5 | 120.0° | 180.0° |
| HN4A | N4 | C20 | C19 | 59.5° | 0.0° |
| C8 | C5 | C6 | C7 | 179.6° | 179.8° |
| C8 | C5 | C6 | H6 | 0.5° | 0.0° |
| C5 | C8 | C9 | C11 | 72.2° | 62.2° |
| C5 | C6 | C7 | H6 | 180.0° | 179.8° |
| C5 | C6 | C7 | C10 | 179.4° | 180.0° |
| C6 | C5 | C8 | C9 | 0.1° | 174.6° |
| N5 | C20 | C19 | C18 | 0.1° | 0.0° |
| N5 | C20 | C19 | H19 | 179.9° | 179.9° |
| C20 | N5 | C21 | C22 | 0.2° | 0.1° |
| N5 | C21 | C22 | C18 | 0.2° | 0.0° |
| C21 | N5 | C20 | C19 | 0.2° | 0.1° |
| N5 | C21 | C22 | H22 | 179.8° | 180.0° |
| C6 | C7 | C10 | H10 | 90.1° | 90.0° |
| C6 | C7 | C10 | H10A | 29.9° | 150.1° |
| C6 | C7 | C10 | H10B | 149.9° | 30.0° |
| H6 | C6 | C7 | C10 | 0.6° | 0.2° |
| C7 | C10 | H10 | H10A | 120.0° | 120.0° |
| C7 | C10 | H10 | H10B | 120.0° | 120.0° |
| C7 | C10 | H10A | H10B | 120.0° | 120.1° |
| C8 | C9 | C11 | C12 | 180.0° | 180.0° |
| C8 | C9 | C11 | C14 | 0.3° | 0.1° |
| C9 | C11 | C12 | C14 | 179.7° | 179.9° |
| C9 | C11 | C14 | C15 | 121.8° | 118.4° |
| C9 | C11 | C14 | C16 | 115.0° | 121.5° |
| C9 | C11 | C14 | H14 | 3.7° | 1.5° |
| H10 | C10 | H10A | H10B | 120.0° | 120.0° |
| C12 | C11 | C14 | C15 | 58.5° | 61.6° |
| C12 | C11 | C14 | C16 | 64.6° | 58.4° |
| C12 | C11 | C14 | H14 | 176.6° | 178.4° |
| C11 | C14 | C15 | C16 | 123.6° | 120.0° |
| C11 | C14 | C15 | H14 | 117.6° | 120.0° |
| C11 | C14 | C16 | H14 | 117.6° | 120.0° |
| C11 | C14 | C15 | H15 | 180.0° | 65.2° |
| C11 | C14 | C15 | H15A | 60.0° | 174.8° |
| C11 | C14 | C15 | H15B | 60.0° | 54.7° |
| C11 | C14 | C16 | H16 | 180.0° | 57.3° |
| C11 | C14 | C16 | H16A | 60.0° | 62.7° |
| C11 | C14 | C16 | H16B | 60.0° | 177.3° |
| C15 | C14 | C16 | H14 | 118.3° | 120.0° |
| C14 | C15 | H15 | H15A | 120.0° | 120.0° |
| C14 | C15 | H15 | H15B | 120.0° | 120.0° |
| C14 | C15 | H15A | H15B | 120.0° | 120.1° |
| C15 | C14 | C16 | H16 | 55.9° | 62.7° |
| C15 | C14 | C16 | H16A | 64.2° | 177.3° |
| C15 | C14 | C16 | H16B | 175.9° | 57.3° |
| C16 | C14 | C15 | H15 | 56.4° | 54.8° |
| C16 | C14 | C15 | H15A | 176.4° | 65.2° |
| C16 | C14 | C15 | H15B | 63.6° | 174.7° |
| C14 | C16 | H16 | H16A | 120.0° | 120.0° |
| C14 | C16 | H16 | H16B | 120.0° | 120.0° |
| C14 | C16 | H16A | H16B | 120.0° | 120.0° |
| H14 | C14 | C15 | H15 | 62.5° | 174.8° |
| H14 | C14 | C15 | H15A | 57.6° | 54.8° |
| H14 | C14 | C15 | H15B | 177.6° | 65.3° |
| H14 | C14 | C16 | H16 | 62.4° | 177.3° |
| H14 | C14 | C16 | H16A | 177.6° | 57.3° |
| H14 | C14 | C16 | H16B | 57.6° | 62.7° |
| H15 | C15 | H15A | H15B | 120.0° | 119.9° |
| H16 | C16 | H16A | H16B | 120.0° | 120.0° |
| C18 | C17 | H17 | H17A | 118.3° | 120.1° |
| C17 | C18 | C19 | C22 | 179.7° | 179.9° |
| C17 | C18 | C19 | C20 | 179.7° | 180.0° |
| C17 | C18 | C19 | H19 | 0.3° | 0.1° |
| C17 | C18 | C22 | C21 | 179.7° | 180.0° |
| C17 | C18 | C22 | H22 | 0.2° | 0.0° |
| H17 | C17 | C18 | C19 | 154.2° | 147.5° |
| H17 | C17 | C18 | C22 | 26.2° | 32.5° |
| H17A | C17 | C18 | C19 | 85.9° | 27.4° |
| H17A | C17 | C18 | C22 | 93.8° | 152.5° |
| C18 | C19 | C20 | H19 | 180.0° | 179.9° |
| C19 | C18 | C22 | C21 | 0.1° | 0.1° |
| C19 | C18 | C22 | H22 | 179.9° | 180.0° |
| C22 | C18 | C19 | C20 | 0.0° | 0.0° |
| C22 | C18 | C19 | H19 | 180.0° | 180.0° |
| C18 | C22 | C21 | H22 | 180.0° | 180.0° |
