KRU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N7 | C3 | sing | 1.48Å | 1.49Å | |
| N7 | C6 | sing | 1.48Å | 1.50Å | |
| O1 | C2 | doub | 1.21Å | 1.22Å | |
| C22 | N14 | sing | 1.47Å | 1.46Å | |
| C22 | C21 | sing | 1.51Å | 1.50Å | |
| C2 | N14 | sing | 1.35Å | 1.33Å | |
| C2 | C3 | sing | 1.51Å | 1.52Å | |
| N14 | C15 | sing | 1.47Å | 1.47Å | |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.55Å | 1.54Å | |
| C19 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.51Å | 1.50Å | |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.54Å | 1.51Å | |
| C4 | C5 | sing | 1.55Å | 1.52Å | |
| C5 | C8 | sing | 1.51Å | 1.52Å | |
| C8 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.36Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.37Å | Aromatic |
| C3 | H23 | sing | 1.09Å | 1.10Å | |
| C5 | H24 | sing | 1.09Å | 1.10Å | |
| C6 | H29 | sing | 1.09Å | 1.10Å | |
| C6 | H30 | sing | 1.09Å | 1.10Å | |
| C10 | H32 | sing | 1.08Å | 1.08Å | |
| C11 | H33 | sing | 1.08Å | 1.08Å | |
| C12 | H34 | sing | 1.08Å | 1.08Å | |
| C13 | H35 | sing | 1.08Å | 1.08Å | |
| C15 | H37 | sing | 1.09Å | 1.10Å | |
| C15 | H36 | sing | 1.09Å | 1.10Å | |
| C19 | H40 | sing | 1.08Å | 1.08Å | |
| C22 | H43 | sing | 1.09Å | 1.10Å | |
| C22 | H42 | sing | 1.09Å | 1.10Å | |
| C4 | H28 | sing | 1.09Å | 1.10Å | |
| C4 | H27 | sing | 1.09Å | 1.10Å | |
| N7 | H26 | sing | 1.01Å | 1.00Å | |
| N7 | H25 | sing | 1.01Å | 1.00Å | |
| C9 | H31 | sing | 1.08Å | 1.08Å | |
| C17 | H38 | sing | 1.08Å | 1.08Å | |
| C18 | H39 | sing | 1.08Å | 1.08Å | |
| C20 | H41 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | N7 | C6 | 107.0° | 105.8° |
| N7 | C3 | C2 | 111.1° | 110.7° |
| N7 | C3 | C4 | 105.6° | 103.3° |
| N7 | C3 | H23 | 110.4° | 110.8° |
| C3 | N7 | H26 | 110.1° | 110.2° |
| C3 | N7 | H25 | 110.1° | 110.2° |
| N7 | C6 | C5 | 104.2° | 107.1° |
| N7 | C6 | H29 | 110.7° | 109.9° |
| N7 | C6 | H30 | 110.8° | 110.1° |
| C6 | N7 | H26 | 110.1° | 110.1° |
| C6 | N7 | H25 | 110.1° | 110.2° |
| O1 | C2 | N14 | 121.4° | 120.0° |
| O1 | C2 | C3 | 120.8° | 120.0° |
| N14 | C22 | C21 | 102.2° | 107.7° |
| C22 | N14 | C2 | 122.1° | 126.6° |
| C22 | N14 | C15 | 114.0° | 106.8° |
| N14 | C22 | H43 | 111.2° | 109.8° |
| N14 | C22 | H42 | 111.2° | 109.8° |
| C22 | C21 | C20 | 129.0° | 131.2° |
| C22 | C21 | C16 | 110.8° | 108.8° |
| C21 | C22 | H43 | 111.2° | 109.8° |
| C21 | C22 | H42 | 111.3° | 109.8° |
| N14 | C2 | C3 | 117.8° | 120.0° |
| C2 | N14 | C15 | 123.9° | 126.6° |
| C2 | C3 | C4 | 109.9° | 110.7° |
| C2 | C3 | H23 | 110.0° | 110.6° |
| N14 | C15 | C16 | 102.0° | 107.7° |
| N14 | C15 | H37 | 111.3° | 109.8° |
| N14 | C15 | H36 | 111.3° | 109.9° |
| C21 | C20 | C19 | 119.6° | 120.1° |
| C20 | C21 | C16 | 120.2° | 119.9° |
| C21 | C20 | H41 | 120.2° | 119.9° |
| C20 | C19 | C18 | 120.0° | 120.0° |
| C20 | C19 | H40 | 120.0° | 119.9° |
| C19 | C20 | H41 | 120.2° | 120.0° |
| C21 | C16 | C15 | 111.0° | 108.9° |
| C21 | C16 | C17 | 120.5° | 119.9° |
| C3 | C4 | C5 | 105.8° | 102.9° |
| C4 | C3 | H23 | 109.7° | 110.7° |
| C3 | C4 | H28 | 110.4° | 110.7° |
| C3 | C4 | H27 | 110.4° | 110.7° |
| C19 | C18 | C17 | 120.1° | 120.0° |
| C18 | C19 | H40 | 120.0° | 120.1° |
| C19 | C18 | H39 | 119.9° | 120.0° |
| C15 | C16 | C17 | 128.5° | 131.2° |
| C16 | C15 | H37 | 111.3° | 109.8° |
| C16 | C15 | H36 | 111.3° | 109.9° |
| C16 | C17 | C18 | 119.6° | 120.1° |
| C16 | C17 | H38 | 120.2° | 120.0° |
| C18 | C17 | H38 | 120.2° | 119.9° |
| C17 | C18 | H39 | 119.9° | 120.0° |
| C6 | C5 | C4 | 102.3° | 105.1° |
| C6 | C5 | C8 | 115.9° | 110.3° |
| C6 | C5 | H24 | 107.9° | 110.3° |
| C5 | C6 | H29 | 110.8° | 109.9° |
| C5 | C6 | H30 | 110.8° | 109.9° |
| C4 | C5 | C8 | 114.7° | 110.3° |
| C4 | C5 | H24 | 107.8° | 110.4° |
| C5 | C4 | H28 | 110.4° | 110.7° |
| C5 | C4 | H27 | 110.4° | 110.7° |
| C5 | C8 | C13 | 121.0° | 120.0° |
| C5 | C8 | C9 | 120.6° | 120.0° |
| C8 | C5 | H24 | 107.8° | 110.3° |
| C13 | C8 | C9 | 118.4° | 120.0° |
| C8 | C13 | C12 | 120.2° | 120.0° |
| C8 | C13 | H35 | 119.9° | 120.0° |
| C8 | C9 | C10 | 121.2° | 120.0° |
| C8 | C9 | H31 | 119.4° | 120.0° |
| C13 | C12 | C11 | 120.4° | 120.0° |
| C13 | C12 | H34 | 119.8° | 120.0° |
| C12 | C13 | H35 | 119.9° | 120.0° |
| C9 | C10 | C11 | 119.6° | 120.0° |
| C9 | C10 | H32 | 120.2° | 120.0° |
| C10 | C9 | H31 | 119.4° | 120.0° |
| C12 | C11 | C10 | 120.2° | 120.0° |
| C12 | C11 | H33 | 119.9° | 120.0° |
| C11 | C12 | H34 | 119.8° | 120.0° |
| C11 | C10 | H32 | 120.2° | 120.0° |
| C10 | C11 | H33 | 119.9° | 120.0° |
| H29 | C6 | H30 | 109.5° | 109.9° |
| H37 | C15 | H36 | 109.5° | 109.8° |
| H43 | C22 | H42 | 109.5° | 109.9° |
| H28 | C4 | H27 | 109.5° | 110.8° |
| H26 | N7 | H25 | 109.5° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | N7 | C6 | H26 | 119.6° | 119.1° |
| C3 | N7 | C6 | H25 | 119.6° | 119.1° |
| N7 | C3 | C2 | O1 | 23.8° | 14.1° |
| N7 | C3 | C2 | N14 | 156.1° | 166.2° |
| N7 | C3 | C2 | C4 | 116.5° | 113.8° |
| N7 | C3 | C2 | H23 | 122.6° | 123.2° |
| N7 | C3 | C4 | H23 | 119.0° | 118.6° |
| C3 | N7 | C6 | C5 | 32.8° | 25.3° |
| N7 | C3 | C4 | C5 | 11.8° | 37.4° |
| C3 | N7 | C6 | H29 | 86.4° | 94.0° |
| C3 | N7 | C6 | H30 | 151.9° | 144.8° |
| N7 | C3 | C4 | H28 | 131.2° | 155.7° |
| N7 | C3 | C4 | H27 | 107.6° | 80.9° |
| C3 | N7 | H26 | H25 | 121.2° | 121.9° |
| C6 | N7 | C3 | C2 | 106.4° | 157.6° |
| C6 | N7 | C3 | C4 | 12.8° | 39.2° |
| N7 | C6 | C5 | H29 | 119.1° | 119.3° |
| N7 | C6 | C5 | H30 | 119.2° | 119.5° |
| N7 | C6 | C5 | C4 | 39.1° | 1.2° |
| N7 | C6 | C5 | C8 | 164.6° | 117.7° |
| C6 | N7 | C3 | H23 | 131.3° | 79.3° |
| N7 | C6 | C5 | H24 | 74.4° | 120.2° |
| N7 | C6 | H29 | H30 | 122.4° | 121.3° |
| C6 | N7 | H26 | H25 | 121.1° | 121.8° |
| O1 | C2 | N14 | C22 | 1.5° | 0.3° |
| O1 | C2 | N14 | C3 | 179.9° | 179.7° |
| O1 | C2 | N14 | C15 | 178.8° | 179.7° |
| O1 | C2 | C3 | C4 | 92.7° | 99.7° |
| O1 | C2 | C3 | H23 | 146.3° | 137.3° |
| N14 | C22 | C21 | H43 | 118.8° | 119.6° |
| N14 | C22 | C21 | H42 | 118.8° | 119.5° |
| C22 | N14 | C2 | C15 | 179.8° | 180.0° |
| C22 | N14 | C2 | C3 | 178.7° | 180.0° |
| N14 | C22 | C21 | C20 | 179.4° | 180.0° |
| N14 | C22 | C21 | C16 | 0.6° | 0.0° |
| C22 | N14 | C15 | C16 | 0.3° | 0.1° |
| C22 | N14 | C15 | H37 | 119.0° | 119.6° |
| C22 | N14 | C15 | H36 | 118.5° | 119.6° |
| N14 | C22 | H43 | H42 | 123.3° | 120.8° |
| C21 | C22 | N14 | C2 | 180.0° | 180.0° |
| C21 | C22 | N14 | C15 | 0.2° | 0.0° |
| C22 | C21 | C20 | C16 | 178.7° | 180.0° |
| C22 | C21 | C20 | C19 | 179.7° | 180.0° |
| C22 | C21 | C16 | C15 | 0.8° | 0.0° |
| C22 | C21 | C16 | C17 | 178.8° | 179.9° |
| C21 | C22 | H43 | H42 | 123.4° | 120.9° |
| C22 | C21 | C20 | H41 | 0.3° | 0.1° |
| N14 | C2 | C3 | C4 | 87.5° | 80.0° |
| C2 | N14 | C15 | C16 | 179.5° | 179.9° |
| N14 | C2 | C3 | H23 | 33.5° | 43.0° |
| C2 | N14 | C15 | H37 | 60.8° | 60.4° |
| C2 | N14 | C15 | H36 | 61.7° | 60.4° |
| C2 | N14 | C22 | H43 | 61.2° | 60.5° |
| C2 | N14 | C22 | H42 | 61.1° | 60.4° |
| C3 | C2 | N14 | C15 | 1.1° | 0.0° |
| C2 | C3 | C4 | H23 | 121.2° | 122.9° |
| C2 | C3 | C4 | C5 | 131.7° | 155.9° |
| C2 | C3 | C4 | H28 | 108.9° | 85.8° |
| C2 | C3 | C4 | H27 | 12.3° | 37.5° |
| C2 | C3 | N7 | H26 | 13.3° | 38.6° |
| C2 | C3 | N7 | H25 | 134.0° | 83.3° |
| N14 | C15 | C16 | C21 | 0.7° | 0.1° |
| N14 | C15 | C16 | H37 | 118.8° | 119.5° |
| N14 | C15 | C16 | H36 | 118.8° | 119.7° |
| N14 | C15 | C16 | C17 | 178.4° | 180.0° |
| N14 | C15 | H37 | H36 | 123.5° | 120.9° |
| C15 | N14 | C22 | H43 | 119.0° | 119.5° |
| C15 | N14 | C22 | H42 | 118.7° | 119.6° |
| C21 | C20 | C19 | H41 | 180.0° | 180.0° |
| C21 | C20 | C19 | C18 | 1.3° | 0.0° |
| C20 | C21 | C16 | C15 | 179.7° | 179.9° |
| C20 | C21 | C16 | C17 | 2.3° | 0.0° |
| C21 | C20 | C19 | H40 | 178.6° | 180.0° |
| C20 | C21 | C22 | H43 | 61.8° | 60.4° |
| C20 | C21 | C22 | H42 | 60.5° | 60.5° |
| C19 | C20 | C21 | C16 | 1.6° | 0.0° |
| C20 | C19 | C18 | H40 | 180.0° | 180.0° |
| C20 | C19 | C18 | C17 | 1.7° | 0.0° |
| C20 | C19 | C18 | H39 | 178.3° | 179.9° |
| C21 | C16 | C15 | C17 | 177.8° | 179.9° |
| C21 | C16 | C17 | C18 | 2.6° | 0.0° |
| C21 | C16 | C15 | H37 | 119.4° | 119.6° |
| C21 | C16 | C15 | H36 | 118.1° | 119.6° |
| C16 | C21 | C22 | H43 | 119.4° | 119.6° |
| C16 | C21 | C22 | H42 | 118.2° | 119.5° |
| C21 | C16 | C17 | H38 | 177.4° | 180.0° |
| C16 | C21 | C20 | H41 | 178.3° | 180.0° |
| C3 | C4 | C5 | C6 | 31.2° | 21.9° |
| C3 | C4 | C5 | H28 | 119.4° | 118.3° |
| C3 | C4 | C5 | H27 | 119.4° | 118.4° |
| C3 | C4 | C5 | C8 | 157.5° | 140.9° |
| C3 | C4 | C5 | H24 | 82.4° | 97.0° |
| C3 | C4 | H28 | H27 | 121.7° | 123.3° |
| C4 | C3 | N7 | H26 | 132.4° | 79.8° |
| C4 | C3 | N7 | H25 | 106.8° | 158.3° |
| C19 | C18 | C17 | C16 | 2.3° | 0.0° |
| C19 | C18 | C17 | H39 | 180.0° | 179.9° |
| C19 | C18 | C17 | H38 | 177.7° | 179.9° |
| C18 | C19 | C20 | H41 | 178.6° | 180.0° |
| C15 | C16 | C17 | C18 | 179.8° | 179.9° |
| C16 | C15 | H37 | H36 | 123.5° | 120.9° |
| C15 | C16 | C17 | H38 | 0.2° | 0.2° |
| C16 | C17 | C18 | H38 | 180.0° | 179.9° |
| C17 | C16 | C15 | H37 | 62.8° | 60.6° |
| C17 | C16 | C15 | H36 | 59.7° | 60.3° |
| C16 | C17 | C18 | H39 | 177.7° | 179.9° |
| C17 | C18 | C19 | H40 | 178.3° | 180.0° |
| C6 | C5 | C4 | C8 | 126.3° | 118.9° |
| C6 | C5 | C4 | H24 | 113.6° | 118.9° |
| C6 | C5 | C8 | H24 | 121.0° | 122.1° |
| C6 | C5 | C8 | C13 | 29.2° | 122.8° |
| C6 | C5 | C8 | C9 | 150.0° | 57.4° |
| C5 | C6 | H29 | H30 | 122.4° | 121.1° |
| C6 | C5 | C4 | H28 | 150.7° | 140.3° |
| C6 | C5 | C4 | H27 | 88.2° | 96.4° |
| C5 | C6 | N7 | H26 | 152.4° | 93.7° |
| C5 | C6 | N7 | H25 | 86.8° | 144.4° |
| C4 | C5 | C8 | H24 | 120.1° | 122.2° |
| C4 | C5 | C8 | C13 | 148.1° | 121.5° |
| C4 | C5 | C8 | C9 | 31.1° | 58.3° |
| C5 | C4 | C3 | H23 | 107.1° | 81.2° |
| C4 | C5 | C6 | H29 | 80.0° | 118.1° |
| C4 | C5 | C6 | H30 | 158.3° | 120.8° |
| C5 | C4 | H28 | H27 | 121.7° | 123.2° |
| C5 | C8 | C13 | C9 | 179.2° | 179.8° |
| C5 | C8 | C13 | C12 | 179.5° | 180.0° |
| C5 | C8 | C9 | C10 | 179.4° | 180.0° |
| C8 | C5 | C6 | H29 | 45.5° | 123.0° |
| C8 | C5 | C6 | H30 | 76.2° | 1.9° |
| C5 | C8 | C13 | H35 | 0.5° | 0.0° |
| C8 | C5 | C4 | H28 | 83.1° | 100.8° |
| C8 | C5 | C4 | H27 | 38.1° | 22.5° |
| C5 | C8 | C9 | H31 | 0.6° | 0.1° |
| C8 | C13 | C12 | H35 | 180.0° | 180.0° |
| C13 | C8 | C9 | C10 | 0.3° | 0.2° |
| C8 | C13 | C12 | C11 | 2.3° | 0.0° |
| C13 | C8 | C5 | H24 | 91.8° | 0.7° |
| C8 | C13 | C12 | H34 | 177.7° | 179.7° |
| C13 | C8 | C9 | H31 | 179.7° | 179.7° |
| C9 | C8 | C13 | C12 | 0.3° | 0.2° |
| C8 | C9 | C10 | H31 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 2.1° | 0.1° |
| C9 | C8 | C5 | H24 | 89.0° | 179.5° |
| C8 | C9 | C10 | H32 | 177.9° | 179.7° |
| C9 | C8 | C13 | H35 | 179.7° | 179.8° |
| C13 | C12 | C11 | H34 | 180.0° | 179.7° |
| C13 | C12 | C11 | C10 | 4.2° | 0.3° |
| C13 | C12 | C11 | H33 | 175.8° | 179.7° |
| C9 | C10 | C11 | C12 | 4.1° | 0.3° |
| C9 | C10 | C11 | H32 | 180.0° | 179.6° |
| C9 | C10 | C11 | H33 | 175.9° | 179.7° |
| C12 | C11 | C10 | H33 | 180.0° | 180.0° |
| C12 | C11 | C10 | H32 | 175.9° | 180.0° |
| C11 | C12 | C13 | H35 | 177.7° | 180.0° |
| C10 | C11 | C12 | H34 | 175.9° | 180.0° |
| C11 | C10 | C9 | H31 | 177.9° | 180.0° |
| H23 | C3 | C4 | H28 | 12.3° | 37.1° |
| H23 | C3 | C4 | H27 | 133.4° | 160.4° |
| H23 | C3 | N7 | H26 | 109.1° | 161.6° |
| H23 | C3 | N7 | H25 | 11.7° | 39.7° |
| H24 | C5 | C6 | H29 | 166.4° | 0.8° |
| H24 | C5 | C6 | H30 | 44.8° | 120.3° |
| H24 | C5 | C4 | H28 | 37.0° | 21.4° |
| H24 | C5 | C4 | H27 | 158.2° | 144.7° |
| H29 | C6 | N7 | H26 | 33.2° | 146.9° |
| H29 | C6 | N7 | H25 | 154.0° | 25.1° |
| H30 | C6 | N7 | H26 | 88.4° | 25.7° |
| H30 | C6 | N7 | H25 | 32.3° | 96.2° |
| H32 | C10 | C11 | H33 | 4.1° | 0.0° |
| H32 | C10 | C9 | H31 | 2.1° | 0.4° |
| H33 | C11 | C12 | H34 | 4.1° | 0.0° |
| H34 | C12 | C13 | H35 | 2.2° | 0.3° |
| H40 | C19 | C18 | H39 | 1.7° | 0.1° |
| H40 | C19 | C20 | H41 | 1.4° | 0.0° |
| H38 | C17 | C18 | H39 | 2.3° | 0.0° |
