JUK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C21 | sing | 1.40Å | 1.39Å | |
| C22 | C18 | doub | 1.35Å | 1.43Å | |
| C21 | C20 | doub | 1.36Å | 1.42Å | |
| C18 | N5 | sing | 1.36Å | 1.37Å | |
| C20 | C19 | sing | 1.41Å | 1.46Å | |
| N5 | C19 | sing | 1.37Å | 1.29Å | |
| N5 | C15 | sing | 1.35Å | 1.38Å | |
| O1 | C15 | doub | 1.22Å | 1.41Å | |
| C19 | N4 | doub | 1.33Å | 1.41Å | |
| C15 | C16 | sing | 1.46Å | 1.44Å | |
| N4 | C17 | sing | 1.34Å | 1.36Å | |
| C16 | C17 | doub | 1.42Å | 1.40Å | Aromatic |
| C16 | C12 | sing | 1.39Å | 1.43Å | Aromatic |
| C7 | C6 | sing | 1.41Å | 1.47Å | Aromatic |
| C7 | C8 | doub | 1.34Å | 1.38Å | Aromatic |
| C6 | C9 | doub | 1.35Å | 1.36Å | Aromatic |
| C17 | N3 | sing | 1.33Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.40Å | 1.44Å | Aromatic |
| C8 | O3 | sing | 1.34Å | 1.30Å | Aromatic |
| C9 | C10 | sing | 1.51Å | 1.53Å | |
| C9 | O3 | sing | 1.34Å | 1.33Å | Aromatic |
| N3 | C10 | sing | 1.47Å | 1.52Å | |
| N3 | C14 | doub | 1.32Å | 1.36Å | Aromatic |
| C13 | C14 | sing | 1.41Å | 1.42Å | Aromatic |
| C13 | C11 | sing | 1.47Å | 1.59Å | |
| C14 | N2 | sing | 1.38Å | 1.40Å | |
| C11 | O4 | doub | 1.22Å | 1.22Å | |
| C11 | N1 | sing | 1.35Å | 1.55Å | |
| N1 | C5 | sing | 1.46Å | 1.47Å | |
| C5 | C4 | sing | 1.53Å | 1.57Å | |
| O2 | C4 | sing | 1.44Å | 1.55Å | |
| O2 | C3 | sing | 1.44Å | 1.54Å | |
| C4 | C1 | sing | 1.54Å | 1.32Å | |
| C1 | C2 | sing | 1.55Å | 1.61Å | |
| C3 | C2 | sing | 1.54Å | 1.34Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C18 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.08Å | 1.08Å | |
| C22 | H11 | sing | 1.08Å | 1.08Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C4 | H14 | sing | 1.09Å | 1.10Å | |
| C5 | H15 | sing | 1.09Å | 1.10Å | |
| C5 | H16 | sing | 1.09Å | 1.10Å | |
| C6 | H17 | sing | 1.08Å | 1.08Å | |
| C7 | H18 | sing | 1.08Å | 1.08Å | |
| C8 | H19 | sing | 1.08Å | 1.08Å | |
| N1 | H20 | sing | 0.97Å | 1.00Å | |
| N2 | H21 | sing | 0.97Å | 1.00Å | |
| N2 | H22 | sing | 0.97Å | 1.00Å | |
| C20 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C22 | C18 | 119.3° | 120.0° |
| C22 | C21 | C20 | 118.2° | 119.7° |
| C22 | C21 | H10 | 120.9° | 120.2° |
| C21 | C22 | H11 | 120.3° | 120.0° |
| C22 | C18 | N5 | 121.0° | 120.9° |
| C22 | C18 | H6 | 119.5° | 119.6° |
| C18 | C22 | H11 | 120.4° | 120.0° |
| C21 | C20 | C19 | 119.4° | 119.6° |
| C20 | C21 | H10 | 120.9° | 120.1° |
| C21 | C20 | H9 | 120.3° | 120.1° |
| C18 | N5 | C19 | 121.8° | 120.6° |
| C18 | N5 | C15 | 118.3° | 119.0° |
| N5 | C18 | H6 | 119.5° | 119.6° |
| C20 | C19 | N5 | 120.4° | 119.2° |
| C20 | C19 | N4 | 118.0° | 118.5° |
| C19 | C20 | H9 | 120.3° | 120.2° |
| C19 | N5 | C15 | 119.9° | 120.4° |
| N5 | C19 | N4 | 121.5° | 122.3° |
| N5 | C15 | O1 | 120.0° | 121.1° |
| N5 | C15 | C16 | 120.5° | 117.9° |
| O1 | C15 | C16 | 119.5° | 121.0° |
| C19 | N4 | C17 | 121.8° | 122.2° |
| C15 | C16 | C17 | 118.1° | 118.4° |
| C15 | C16 | C12 | 121.9° | 121.8° |
| N4 | C17 | C16 | 118.1° | 118.8° |
| N4 | C17 | N3 | 121.8° | 121.1° |
| C17 | C16 | C12 | 120.0° | 119.8° |
| C16 | C17 | N3 | 120.1° | 120.0° |
| C16 | C12 | C13 | 119.2° | 118.0° |
| C16 | C12 | H5 | 120.4° | 121.0° |
| C6 | C7 | C8 | 106.3° | 106.8° |
| C7 | C6 | C9 | 103.1° | 106.8° |
| C7 | C6 | H17 | 128.4° | 126.6° |
| C6 | C7 | H18 | 126.9° | 126.6° |
| C7 | C8 | O3 | 108.9° | 108.4° |
| C8 | C7 | H18 | 126.9° | 126.6° |
| C7 | C8 | H19 | 125.6° | 125.7° |
| C6 | C9 | C10 | 125.0° | 125.8° |
| C6 | C9 | O3 | 110.8° | 108.4° |
| C9 | C6 | H17 | 128.4° | 126.6° |
| C17 | N3 | C10 | 119.4° | 119.2° |
| C17 | N3 | C14 | 120.8° | 121.7° |
| C12 | C13 | C14 | 117.5° | 119.2° |
| C12 | C13 | C11 | 114.7° | 120.4° |
| C13 | C12 | H5 | 120.4° | 121.0° |
| C8 | O3 | C9 | 110.9° | 109.5° |
| O3 | C8 | H19 | 125.5° | 125.8° |
| C10 | C9 | O3 | 124.1° | 125.8° |
| C9 | C10 | N3 | 118.4° | 109.4° |
| C9 | C10 | H3 | 107.2° | 109.5° |
| C9 | C10 | H4 | 107.2° | 109.5° |
| C10 | N3 | C14 | 119.8° | 119.2° |
| N3 | C10 | H3 | 107.2° | 109.5° |
| N3 | C10 | H4 | 107.2° | 109.5° |
| N3 | C14 | C13 | 122.3° | 121.3° |
| N3 | C14 | N2 | 119.1° | 119.4° |
| C14 | C13 | C11 | 127.7° | 120.4° |
| C13 | C14 | N2 | 118.6° | 119.4° |
| C13 | C11 | O4 | 111.8° | 120.0° |
| C13 | C11 | N1 | 135.2° | 120.0° |
| C14 | N2 | H21 | 120.0° | 120.0° |
| C14 | N2 | H22 | 120.0° | 120.0° |
| O4 | C11 | N1 | 113.0° | 120.0° |
| C11 | N1 | C5 | 136.3° | 120.0° |
| C11 | N1 | H20 | 111.9° | 120.0° |
| N1 | C5 | C4 | 106.1° | 109.5° |
| N1 | C5 | H15 | 110.3° | 109.4° |
| N1 | C5 | H16 | 110.3° | 109.4° |
| C5 | N1 | H20 | 111.8° | 120.0° |
| C5 | C4 | O2 | 120.2° | 110.5° |
| C5 | C4 | C1 | 116.4° | 110.4° |
| C5 | C4 | H14 | 104.8° | 110.3° |
| C4 | C5 | H15 | 110.3° | 109.5° |
| C4 | C5 | H16 | 110.3° | 109.5° |
| C4 | O2 | C3 | 100.0° | 105.3° |
| O2 | C4 | C1 | 101.9° | 104.8° |
| O2 | C4 | H14 | 105.0° | 110.4° |
| O2 | C3 | C2 | 105.3° | 104.8° |
| O2 | C3 | H12 | 110.5° | 110.3° |
| O2 | C3 | H13 | 110.5° | 110.5° |
| C4 | C1 | C2 | 105.0° | 104.1° |
| C4 | C1 | H1 | 110.6° | 110.5° |
| C4 | C1 | H2 | 110.6° | 110.6° |
| C1 | C4 | H14 | 107.6° | 110.4° |
| C1 | C2 | C3 | 106.5° | 104.0° |
| C2 | C1 | H1 | 110.6° | 110.5° |
| C2 | C1 | H2 | 110.6° | 110.5° |
| C1 | C2 | H7 | 110.2° | 110.5° |
| C1 | C2 | H8 | 110.2° | 110.5° |
| C3 | C2 | H7 | 110.2° | 110.5° |
| C3 | C2 | H8 | 110.2° | 110.6° |
| C2 | C3 | H12 | 110.5° | 110.4° |
| C2 | C3 | H13 | 110.5° | 110.4° |
| H1 | C1 | H2 | 109.5° | 110.5° |
| H3 | C10 | H4 | 109.5° | 109.5° |
| H7 | C2 | H8 | 109.5° | 110.5° |
| H12 | C3 | H13 | 109.5° | 110.3° |
| H15 | C5 | H16 | 109.5° | 109.5° |
| H21 | N2 | H22 | 120.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C22 | C18 | H11 | 180.0° | 180.0° |
| C22 | C21 | C20 | H10 | 180.0° | 180.0° |
| C21 | C22 | C18 | N5 | 0.2° | 0.0° |
| C22 | C21 | C20 | C19 | 0.2° | 0.0° |
| C21 | C22 | C18 | H6 | 179.8° | 180.0° |
| C22 | C21 | C20 | H9 | 179.8° | 180.0° |
| C18 | C22 | C21 | C20 | 0.2° | 0.0° |
| C22 | C18 | N5 | H6 | 180.0° | 180.0° |
| C22 | C18 | N5 | C19 | 0.1° | 0.0° |
| C22 | C18 | N5 | C15 | 180.0° | 180.0° |
| C18 | C22 | C21 | H10 | 179.8° | 180.0° |
| C21 | C20 | C19 | H9 | 180.0° | 179.9° |
| C21 | C20 | C19 | N5 | 0.1° | 0.1° |
| C21 | C20 | C19 | N4 | 179.9° | 180.0° |
| C20 | C21 | C22 | H11 | 179.8° | 180.0° |
| C18 | N5 | C19 | C20 | 0.1° | 0.0° |
| C18 | N5 | C19 | C15 | 179.9° | 180.0° |
| C18 | N5 | C15 | O1 | 0.0° | 0.0° |
| C18 | N5 | C19 | N4 | 180.0° | 179.9° |
| C18 | N5 | C15 | C16 | 179.9° | 180.0° |
| N5 | C18 | C22 | H11 | 179.9° | 180.0° |
| C20 | C19 | N5 | N4 | 179.9° | 179.9° |
| C20 | C19 | N5 | C15 | 180.0° | 179.9° |
| C20 | C19 | N4 | C17 | 179.9° | 180.0° |
| C19 | C20 | C21 | H10 | 179.8° | 179.9° |
| C19 | N5 | C15 | O1 | 179.9° | 180.0° |
| C19 | N5 | C15 | C16 | 0.0° | 0.1° |
| N5 | C19 | N4 | C17 | 0.0° | 0.1° |
| C19 | N5 | C18 | H6 | 179.9° | 179.9° |
| N5 | C19 | C20 | H9 | 179.9° | 180.0° |
| N5 | C15 | O1 | C16 | 179.9° | 179.9° |
| C15 | N5 | C19 | N4 | 0.1° | 0.0° |
| N5 | C15 | C16 | C17 | 0.3° | 0.1° |
| N5 | C15 | C16 | C12 | 179.9° | 180.0° |
| C15 | N5 | C18 | H6 | 0.0° | 0.1° |
| O1 | C15 | C16 | C17 | 179.9° | 180.0° |
| O1 | C15 | C16 | C12 | 0.0° | 0.0° |
| C19 | N4 | C17 | C16 | 0.3° | 0.1° |
| C19 | N4 | C17 | N3 | 179.5° | 179.4° |
| N4 | C19 | C20 | H9 | 0.1° | 0.1° |
| C15 | C16 | C17 | N4 | 0.4° | 0.0° |
| C15 | C16 | C17 | C12 | 179.9° | 180.0° |
| C15 | C16 | C17 | N3 | 179.4° | 179.5° |
| C15 | C16 | C12 | C13 | 178.7° | 180.0° |
| C15 | C16 | C12 | H5 | 1.3° | 0.3° |
| N4 | C17 | C16 | N3 | 179.8° | 179.5° |
| N4 | C17 | C16 | C12 | 179.8° | 180.0° |
| N4 | C17 | N3 | C10 | 1.9° | 0.5° |
| N4 | C17 | N3 | C14 | 179.3° | 179.7° |
| C17 | C16 | C12 | C13 | 1.2° | 0.0° |
| C16 | C17 | N3 | C10 | 178.3° | 180.0° |
| C16 | C17 | N3 | C14 | 1.0° | 0.8° |
| C17 | C16 | C12 | H5 | 178.9° | 179.7° |
| C12 | C16 | C17 | N3 | 0.4° | 0.5° |
| C16 | C12 | C13 | H5 | 180.0° | 179.7° |
| C16 | C12 | C13 | C14 | 2.3° | 0.3° |
| C16 | C12 | C13 | C11 | 178.5° | 179.8° |
| C6 | C7 | C8 | H18 | 180.0° | 180.0° |
| C7 | C6 | C9 | H17 | 180.0° | 179.8° |
| C6 | C7 | C8 | O3 | 0.2° | 0.0° |
| C7 | C6 | C9 | C10 | 178.3° | 179.7° |
| C7 | C6 | C9 | O3 | 1.1° | 0.1° |
| C6 | C7 | C8 | H19 | 179.8° | 180.0° |
| C8 | C7 | C6 | C9 | 0.6° | 0.0° |
| C7 | C8 | O3 | H19 | 180.0° | 180.0° |
| C7 | C8 | O3 | C9 | 0.9° | 0.1° |
| C8 | C7 | C6 | H17 | 179.4° | 179.8° |
| C6 | C9 | O3 | C8 | 1.3° | 0.1° |
| C6 | C9 | C10 | O3 | 176.8° | 179.6° |
| C6 | C9 | C10 | N3 | 82.1° | 90.1° |
| C6 | C9 | C10 | H3 | 39.2° | 150.0° |
| C6 | C9 | C10 | H4 | 156.6° | 29.9° |
| C9 | C6 | C7 | H18 | 179.4° | 180.0° |
| C17 | N3 | C10 | C9 | 89.5° | 90.0° |
| C17 | N3 | C10 | C14 | 177.3° | 179.2° |
| C17 | N3 | C14 | C13 | 2.3° | 0.5° |
| C17 | N3 | C14 | N2 | 179.4° | 179.5° |
| C17 | N3 | C10 | H3 | 31.8° | 30.0° |
| C17 | N3 | C10 | H4 | 149.2° | 150.0° |
| C12 | C13 | C14 | N3 | 2.9° | 0.1° |
| C12 | C13 | C14 | C11 | 175.7° | 179.9° |
| C12 | C13 | C14 | N2 | 178.7° | 180.0° |
| C12 | C13 | C11 | O4 | 43.5° | 173.9° |
| C12 | C13 | C11 | N1 | 137.0° | 6.1° |
| C8 | O3 | C9 | C10 | 178.6° | 179.7° |
| O3 | C8 | C7 | H18 | 179.8° | 179.9° |
| C9 | C10 | N3 | H3 | 121.3° | 120.0° |
| C9 | C10 | N3 | H4 | 121.3° | 120.0° |
| C9 | C10 | N3 | C14 | 93.1° | 90.8° |
| C9 | C10 | H3 | H4 | 115.9° | 120.0° |
| C10 | C9 | C6 | H17 | 1.7° | 0.1° |
| O3 | C9 | C10 | N3 | 101.1° | 90.3° |
| O3 | C9 | C10 | H3 | 137.6° | 29.6° |
| O3 | C9 | C10 | H4 | 20.2° | 149.7° |
| O3 | C9 | C6 | H17 | 178.9° | 179.7° |
| C9 | O3 | C8 | H19 | 179.1° | 179.9° |
| C10 | N3 | C14 | C13 | 179.6° | 179.7° |
| C10 | N3 | C14 | N2 | 2.1° | 0.3° |
| N3 | C10 | H3 | H4 | 116.0° | 120.0° |
| N3 | C14 | C13 | N2 | 178.3° | 179.9° |
| N3 | C14 | C13 | C11 | 178.6° | 180.0° |
| C14 | N3 | C10 | H3 | 145.6° | 149.3° |
| C14 | N3 | C10 | H4 | 28.1° | 29.2° |
| N3 | C14 | N2 | H21 | 178.4° | 174.0° |
| N3 | C14 | N2 | H22 | 1.6° | 6.0° |
| C14 | C13 | C11 | O4 | 132.2° | 6.2° |
| C14 | C13 | C11 | N1 | 47.2° | 173.8° |
| C14 | C13 | C12 | H5 | 177.7° | 180.0° |
| C13 | C14 | N2 | H21 | 0.0° | 6.0° |
| C13 | C14 | N2 | H22 | 180.0° | 174.1° |
| C11 | C13 | C14 | N2 | 3.1° | 0.0° |
| C13 | C11 | O4 | N1 | 179.6° | 180.0° |
| C13 | C11 | N1 | C5 | 1.6° | 180.0° |
| C11 | C13 | C12 | H5 | 1.5° | 0.1° |
| C13 | C11 | N1 | H20 | 178.4° | 0.0° |
| C14 | N2 | H21 | H22 | 180.0° | 180.0° |
| O4 | C11 | N1 | C5 | 179.0° | 0.0° |
| O4 | C11 | N1 | H20 | 1.0° | 180.0° |
| C11 | N1 | C5 | H20 | 180.0° | 180.0° |
| C11 | N1 | C5 | C4 | 174.4° | 180.0° |
| C11 | N1 | C5 | H15 | 54.9° | 60.0° |
| C11 | N1 | C5 | H16 | 66.2° | 60.0° |
| N1 | C5 | C4 | H15 | 119.5° | 120.0° |
| N1 | C5 | C4 | H16 | 119.5° | 120.0° |
| N1 | C5 | C4 | O2 | 142.3° | 69.6° |
| N1 | C5 | C4 | C1 | 18.5° | 175.0° |
| N1 | C5 | C4 | H14 | 100.1° | 52.8° |
| N1 | C5 | H15 | H16 | 121.6° | 119.9° |
| C5 | C4 | O2 | C1 | 130.4° | 118.9° |
| C5 | C4 | O2 | H14 | 117.5° | 122.3° |
| C5 | C4 | O2 | C3 | 176.7° | 159.4° |
| C5 | C4 | C1 | H14 | 117.1° | 122.2° |
| C5 | C4 | C1 | C2 | 170.7° | 142.9° |
| C5 | C4 | C1 | H1 | 51.5° | 98.4° |
| C5 | C4 | C1 | H2 | 70.0° | 24.3° |
| C4 | C5 | H15 | H16 | 121.5° | 120.0° |
| C4 | C5 | N1 | H20 | 5.6° | 0.0° |
| O2 | C4 | C1 | H14 | 110.2° | 118.8° |
| O2 | C4 | C1 | C2 | 38.0° | 24.0° |
| C4 | O2 | C3 | C2 | 35.4° | 40.5° |
| O2 | C4 | C1 | H1 | 81.3° | 142.6° |
| O2 | C4 | C1 | H2 | 157.3° | 94.7° |
| C4 | O2 | C3 | H12 | 83.9° | 159.3° |
| C4 | O2 | C3 | H13 | 154.8° | 78.4° |
| O2 | C4 | C5 | H15 | 98.2° | 170.5° |
| O2 | C4 | C5 | H16 | 22.8° | 50.4° |
| C3 | O2 | C4 | C1 | 46.3° | 40.5° |
| O2 | C3 | C2 | C1 | 13.8° | 24.0° |
| O2 | C3 | C2 | H12 | 119.3° | 118.8° |
| O2 | C3 | C2 | H13 | 119.3° | 118.9° |
| O2 | C3 | C2 | H7 | 105.7° | 94.6° |
| O2 | C3 | C2 | H8 | 133.3° | 142.7° |
| O2 | C3 | H12 | H13 | 121.9° | 122.3° |
| C3 | O2 | C4 | H14 | 65.8° | 78.3° |
| C4 | C1 | C2 | H1 | 119.3° | 118.6° |
| C4 | C1 | C2 | H2 | 119.3° | 118.8° |
| C4 | C1 | C2 | C3 | 16.6° | 0.0° |
| C4 | C1 | H1 | H2 | 122.1° | 122.8° |
| C4 | C1 | C2 | H7 | 136.1° | 118.6° |
| C4 | C1 | C2 | H8 | 103.0° | 118.8° |
| C1 | C4 | C5 | H15 | 138.0° | 55.0° |
| C1 | C4 | C5 | H16 | 100.9° | 65.1° |
| C1 | C2 | C3 | H7 | 119.5° | 118.6° |
| C1 | C2 | C3 | H8 | 119.5° | 118.7° |
| C2 | C1 | H1 | H2 | 122.1° | 122.6° |
| C1 | C2 | H7 | H8 | 121.3° | 122.6° |
| C1 | C2 | C3 | H12 | 105.5° | 142.8° |
| C1 | C2 | C3 | H13 | 133.1° | 95.0° |
| C2 | C1 | C4 | H14 | 72.1° | 94.9° |
| C3 | C2 | C1 | H1 | 102.7° | 118.6° |
| C3 | C2 | C1 | H2 | 135.9° | 118.8° |
| C3 | C2 | H7 | H8 | 121.4° | 122.8° |
| C2 | C3 | H12 | H13 | 122.0° | 122.3° |
| H1 | C1 | C2 | H7 | 16.8° | 122.7° |
| H1 | C1 | C2 | H8 | 137.7° | 0.2° |
| H1 | C1 | C4 | H14 | 168.6° | 23.8° |
| H2 | C1 | C2 | H7 | 104.6° | 0.2° |
| H2 | C1 | C2 | H8 | 16.3° | 122.4° |
| H2 | C1 | C4 | H14 | 47.2° | 146.5° |
| H6 | C18 | C22 | H11 | 0.1° | 0.1° |
| H7 | C2 | C3 | H12 | 135.0° | 24.2° |
| H7 | C2 | C3 | H13 | 13.6° | 146.4° |
| H8 | C2 | C3 | H12 | 14.0° | 98.5° |
| H8 | C2 | C3 | H13 | 107.4° | 23.7° |
| H10 | C21 | C22 | H11 | 0.2° | 0.1° |
| H10 | C21 | C20 | H9 | 0.2° | 0.0° |
| H14 | C4 | C5 | H15 | 19.3° | 67.2° |
| H14 | C4 | C5 | H16 | 140.4° | 172.7° |
| H15 | C5 | N1 | H20 | 125.1° | 120.0° |
| H16 | C5 | N1 | H20 | 113.8° | 120.0° |
| H17 | C6 | C7 | H18 | 0.6° | 0.2° |
| H18 | C7 | C8 | H19 | 0.2° | 0.0° |
