UAU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C31 | C29 | sing | 1.53Å | 1.51Å | |
| C30 | C29 | sing | 1.53Å | 1.56Å | |
| C30 | N25 | sing | 1.47Å | 1.46Å | |
| C29 | O28 | sing | 1.43Å | 1.44Å | |
| C21 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C22 | N23 | sing | 1.32Å | 1.33Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| O28 | C27 | sing | 1.43Å | 1.43Å | |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| N25 | C20 | sing | 1.39Å | 1.42Å | |
| N25 | C26 | sing | 1.47Å | 1.46Å | |
| C20 | C19 | doub | 1.40Å | 1.41Å | Aromatic |
| N23 | C24 | doub | 1.32Å | 1.33Å | Aromatic |
| C12 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C26 | C27 | sing | 1.53Å | 1.47Å | |
| C19 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | N17 | sing | 1.40Å | 1.42Å | |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C9 | sing | 1.48Å | 1.47Å | |
| N17 | C7 | sing | 1.35Å | 1.37Å | |
| N8 | C9 | sing | 1.34Å | 1.39Å | Aromatic |
| N8 | C1 | doub | 1.32Å | 1.33Å | Aromatic |
| C9 | C10 | doub | 1.36Å | 1.37Å | Aromatic |
| C7 | O18 | doub | 1.22Å | 1.23Å | |
| C7 | C6 | sing | 1.48Å | 1.49Å | |
| C1 | C6 | sing | 1.42Å | 1.43Å | Aromatic |
| C1 | N2 | sing | 1.37Å | 1.38Å | Aromatic |
| C10 | N2 | sing | 1.36Å | 1.35Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| N2 | N3 | sing | 1.40Å | 1.37Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| N3 | C4 | doub | 1.31Å | 1.33Å | Aromatic |
| C13 | H36 | sing | 1.08Å | 1.08Å | |
| C16 | H39 | sing | 1.08Å | 1.08Å | |
| C15 | H38 | sing | 1.08Å | 1.08Å | |
| C21 | H41 | sing | 1.08Å | 1.08Å | |
| C22 | H42 | sing | 1.08Å | 1.08Å | |
| C24 | H43 | sing | 1.08Å | 1.08Å | |
| C12 | H35 | sing | 1.08Å | 1.08Å | |
| C27 | H47 | sing | 1.09Å | 1.10Å | |
| C27 | H46 | sing | 1.09Å | 1.10Å | |
| C4 | H32 | sing | 1.08Å | 1.08Å | |
| C5 | H33 | sing | 1.08Å | 1.08Å | |
| C10 | H34 | sing | 1.08Å | 1.08Å | |
| C14 | H37 | sing | 1.08Å | 1.08Å | |
| N17 | H40 | sing | 0.97Å | 1.00Å | |
| C26 | H45 | sing | 1.09Å | 1.10Å | |
| C26 | H44 | sing | 1.09Å | 1.10Å | |
| C29 | H48 | sing | 1.09Å | 1.10Å | |
| C30 | H49 | sing | 1.09Å | 1.10Å | |
| C30 | H50 | sing | 1.09Å | 1.10Å | |
| C31 | H52 | sing | 1.09Å | 1.10Å | |
| C31 | H51 | sing | 1.09Å | 1.10Å | |
| C31 | H53 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C31 | C29 | C30 | 124.7° | 109.5° |
| C31 | C29 | O28 | 111.2° | 109.5° |
| C31 | C29 | H48 | 91.5° | 109.5° |
| C29 | C31 | H52 | 109.5° | 109.4° |
| C29 | C31 | H51 | 109.5° | 109.5° |
| C29 | C31 | H53 | 109.5° | 109.5° |
| C29 | C30 | N25 | 108.0° | 109.2° |
| C30 | C29 | O28 | 123.9° | 109.3° |
| C30 | C29 | H48 | 91.5° | 109.5° |
| C29 | C30 | H49 | 109.9° | 109.5° |
| C29 | C30 | H50 | 109.9° | 109.5° |
| C30 | N25 | C20 | 114.5° | 111.0° |
| C30 | N25 | C26 | 112.3° | 110.8° |
| N25 | C30 | H49 | 109.8° | 109.5° |
| N25 | C30 | H50 | 109.8° | 109.5° |
| C29 | O28 | C27 | 113.0° | 113.7° |
| O28 | C29 | H48 | 91.6° | 109.5° |
| C22 | C21 | C20 | 118.4° | 119.2° |
| C21 | C22 | N23 | 124.0° | 120.9° |
| C22 | C21 | H41 | 120.8° | 120.4° |
| C21 | C22 | H42 | 118.0° | 119.5° |
| C21 | C20 | N25 | 121.6° | 120.9° |
| C21 | C20 | C19 | 118.7° | 118.2° |
| C20 | C21 | H41 | 120.8° | 120.5° |
| C22 | N23 | C24 | 117.4° | 122.0° |
| N23 | C22 | H42 | 118.0° | 119.6° |
| C14 | C13 | C12 | 120.3° | 120.1° |
| C13 | C14 | C15 | 119.8° | 120.2° |
| C14 | C13 | H36 | 119.8° | 119.9° |
| C13 | C14 | H37 | 120.1° | 119.9° |
| C13 | C12 | C11 | 120.4° | 119.9° |
| C12 | C13 | H36 | 119.9° | 120.0° |
| C13 | C12 | H35 | 119.8° | 120.1° |
| O28 | C27 | C26 | 109.6° | 109.3° |
| O28 | C27 | H47 | 109.4° | 109.5° |
| O28 | C27 | H46 | 109.5° | 109.5° |
| C14 | C15 | C16 | 120.3° | 120.1° |
| C14 | C15 | H38 | 119.9° | 120.0° |
| C15 | C14 | H37 | 120.1° | 119.9° |
| C20 | N25 | C26 | 116.3° | 111.0° |
| N25 | C20 | C19 | 119.7° | 120.9° |
| N25 | C26 | C27 | 108.6° | 109.2° |
| N25 | C26 | H45 | 109.7° | 109.5° |
| N25 | C26 | H44 | 109.7° | 109.5° |
| C20 | C19 | C24 | 117.4° | 118.9° |
| C20 | C19 | N17 | 120.7° | 120.6° |
| N23 | C24 | C19 | 124.1° | 120.8° |
| N23 | C24 | H43 | 118.0° | 119.6° |
| C12 | C11 | C16 | 118.7° | 119.7° |
| C12 | C11 | C9 | 120.8° | 120.2° |
| C11 | C12 | H35 | 119.8° | 120.0° |
| C26 | C27 | H47 | 109.4° | 109.5° |
| C26 | C27 | H46 | 109.4° | 109.5° |
| C27 | C26 | H45 | 109.7° | 109.5° |
| C27 | C26 | H44 | 109.7° | 109.5° |
| C24 | C19 | N17 | 121.9° | 120.5° |
| C19 | C24 | H43 | 118.0° | 119.7° |
| C19 | N17 | C7 | 125.8° | 120.0° |
| C19 | N17 | H40 | 117.1° | 120.0° |
| C15 | C16 | C11 | 120.5° | 119.9° |
| C15 | C16 | H39 | 119.8° | 120.0° |
| C16 | C15 | H38 | 119.9° | 119.9° |
| C16 | C11 | C9 | 120.4° | 120.1° |
| C11 | C16 | H39 | 119.7° | 120.0° |
| C11 | C9 | N8 | 119.8° | 125.9° |
| C11 | C9 | C10 | 129.3° | 125.8° |
| N17 | C7 | O18 | 123.0° | 120.0° |
| N17 | C7 | C6 | 117.7° | 120.0° |
| C7 | N17 | H40 | 117.1° | 119.9° |
| C9 | N8 | C1 | 105.5° | 109.1° |
| N8 | C9 | C10 | 110.8° | 108.3° |
| N8 | C1 | C6 | 133.3° | 132.6° |
| N8 | C1 | N2 | 109.7° | 108.4° |
| C9 | C10 | N2 | 105.1° | 107.1° |
| C9 | C10 | H34 | 127.5° | 126.5° |
| O18 | C7 | C6 | 119.3° | 120.0° |
| C7 | C6 | C1 | 124.4° | 120.6° |
| C7 | C6 | C5 | 117.8° | 120.7° |
| C6 | C1 | N2 | 117.0° | 119.0° |
| C1 | C6 | C5 | 117.8° | 118.7° |
| C1 | N2 | C10 | 109.0° | 107.2° |
| C1 | N2 | N3 | 126.6° | 120.1° |
| C10 | N2 | N3 | 124.4° | 132.7° |
| N2 | C10 | H34 | 127.5° | 126.5° |
| C6 | C5 | C4 | 118.8° | 119.9° |
| C6 | C5 | H33 | 120.6° | 120.1° |
| N2 | N3 | C4 | 113.5° | 121.2° |
| C5 | C4 | N3 | 126.3° | 121.1° |
| C5 | C4 | H32 | 116.9° | 119.5° |
| C4 | C5 | H33 | 120.6° | 120.1° |
| N3 | C4 | H32 | 116.9° | 119.4° |
| H47 | C27 | H46 | 109.5° | 109.5° |
| H45 | C26 | H44 | 109.5° | 109.6° |
| H49 | C30 | H50 | 109.5° | 109.6° |
| H52 | C31 | H51 | 109.4° | 109.5° |
| H52 | C31 | H53 | 109.5° | 109.5° |
| H51 | C31 | H53 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C31 | C29 | C30 | O28 | 174.2° | 120.0° |
| C31 | C29 | C30 | H48 | 92.9° | 120.1° |
| C31 | C29 | C30 | N25 | 162.5° | 176.8° |
| C31 | C29 | O28 | H48 | 92.2° | 120.0° |
| C31 | C29 | O28 | C27 | 158.9° | 178.6° |
| C31 | C29 | C30 | H49 | 42.7° | 56.9° |
| C31 | C29 | C30 | H50 | 77.8° | 63.2° |
| C29 | C31 | H52 | H51 | 120.0° | 120.0° |
| C29 | C31 | H52 | H53 | 120.0° | 120.0° |
| C29 | C31 | H51 | H53 | 120.0° | 120.0° |
| C29 | C30 | N25 | H49 | 119.8° | 119.9° |
| C29 | C30 | N25 | H50 | 119.8° | 119.9° |
| C30 | C29 | O28 | H48 | 92.9° | 120.0° |
| C30 | C29 | O28 | C27 | 26.2° | 58.7° |
| C29 | C30 | N25 | C20 | 178.0° | 177.6° |
| C29 | C30 | N25 | C26 | 42.5° | 58.6° |
| C29 | C30 | H49 | H50 | 120.7° | 120.1° |
| C30 | C29 | C31 | H52 | 180.0° | 59.8° |
| C30 | C29 | C31 | H51 | 60.0° | 60.2° |
| C30 | C29 | C31 | H53 | 60.0° | 179.8° |
| N25 | C30 | C29 | O28 | 23.3° | 56.8° |
| C30 | N25 | C20 | C21 | 32.5° | 59.7° |
| C30 | N25 | C20 | C26 | 133.7° | 123.6° |
| C30 | N25 | C20 | C19 | 147.7° | 120.3° |
| C30 | N25 | C26 | C27 | 68.2° | 58.6° |
| C30 | N25 | C26 | H45 | 171.9° | 61.3° |
| C30 | N25 | C26 | H44 | 51.6° | 178.5° |
| N25 | C30 | C29 | H48 | 69.6° | 63.1° |
| N25 | C30 | H49 | H50 | 120.7° | 120.2° |
| C29 | O28 | C27 | C26 | 46.4° | 58.7° |
| C29 | O28 | C27 | H47 | 166.4° | 61.3° |
| C29 | O28 | C27 | H46 | 73.6° | 178.7° |
| O28 | C29 | C30 | H49 | 143.1° | 63.1° |
| O28 | C29 | C30 | H50 | 96.5° | 176.8° |
| O28 | C29 | C31 | H52 | 5.1° | 60.0° |
| O28 | C29 | C31 | H51 | 114.8° | 180.0° |
| O28 | C29 | C31 | H53 | 125.2° | 60.0° |
| C22 | C21 | C20 | H41 | 180.0° | 179.9° |
| C21 | C22 | N23 | H42 | 180.0° | 180.0° |
| C22 | C21 | C20 | N25 | 179.8° | 180.0° |
| C22 | C21 | C20 | C19 | 0.0° | 0.0° |
| C21 | C22 | N23 | C24 | 0.1° | 0.0° |
| C20 | C21 | C22 | N23 | 0.1° | 0.0° |
| C21 | C20 | N25 | C19 | 179.8° | 180.0° |
| C21 | C20 | N25 | C26 | 101.3° | 64.0° |
| C21 | C20 | C19 | C24 | 0.2° | 0.0° |
| C21 | C20 | C19 | N17 | 179.5° | 179.7° |
| C20 | C21 | C22 | H42 | 179.8° | 180.0° |
| C22 | N23 | C24 | C19 | 0.1° | 0.0° |
| N23 | C22 | C21 | H41 | 179.9° | 180.0° |
| C22 | N23 | C24 | H43 | 179.9° | 179.7° |
| C14 | C13 | C12 | H36 | 180.0° | 179.7° |
| C13 | C14 | C15 | H37 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.1° | 0.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C13 | C14 | C15 | H38 | 179.9° | 180.0° |
| C14 | C13 | C12 | H35 | 179.9° | 180.0° |
| C12 | C13 | C14 | C15 | 0.0° | 0.0° |
| C13 | C12 | C11 | H35 | 180.0° | 180.0° |
| C13 | C12 | C11 | C16 | 0.1° | 0.0° |
| C13 | C12 | C11 | C9 | 180.0° | 180.0° |
| C12 | C13 | C14 | H37 | 180.0° | 180.0° |
| O28 | C27 | C26 | N25 | 68.7° | 56.9° |
| O28 | C27 | C26 | H47 | 120.0° | 119.9° |
| O28 | C27 | C26 | H46 | 120.0° | 120.0° |
| O28 | C27 | H47 | H46 | 120.0° | 120.1° |
| O28 | C27 | C26 | H45 | 171.4° | 63.1° |
| O28 | C27 | C26 | H44 | 51.1° | 176.8° |
| C27 | O28 | C29 | H48 | 66.7° | 61.3° |
| C14 | C15 | C16 | H38 | 180.0° | 180.0° |
| C14 | C15 | C16 | C11 | 0.0° | 0.0° |
| C15 | C14 | C13 | H36 | 179.9° | 179.7° |
| C14 | C15 | C16 | H39 | 180.0° | 180.0° |
| C20 | N25 | C26 | C27 | 157.1° | 177.6° |
| N25 | C20 | C19 | C24 | 179.7° | 180.0° |
| N25 | C20 | C19 | N17 | 0.6° | 0.3° |
| N25 | C20 | C21 | H41 | 0.2° | 0.0° |
| C20 | N25 | C26 | H45 | 37.2° | 62.5° |
| C20 | N25 | C26 | H44 | 83.1° | 57.7° |
| C20 | N25 | C30 | H49 | 62.2° | 62.5° |
| C20 | N25 | C30 | H50 | 58.2° | 57.7° |
| C26 | N25 | C20 | C19 | 78.6° | 116.0° |
| N25 | C26 | C27 | H45 | 119.9° | 119.9° |
| N25 | C26 | C27 | H44 | 119.8° | 119.9° |
| N25 | C26 | C27 | H47 | 171.3° | 63.1° |
| N25 | C26 | C27 | H46 | 51.3° | 176.9° |
| N25 | C26 | H45 | H44 | 120.4° | 120.1° |
| C26 | N25 | C30 | H49 | 162.2° | 61.3° |
| C26 | N25 | C30 | H50 | 77.3° | 178.5° |
| C20 | C19 | C24 | N23 | 0.2° | 0.0° |
| C20 | C19 | C24 | N17 | 179.7° | 179.7° |
| C20 | C19 | N17 | C7 | 156.8° | 154.6° |
| C19 | C20 | C21 | H41 | 179.9° | 180.0° |
| C20 | C19 | C24 | H43 | 179.8° | 179.7° |
| C20 | C19 | N17 | H40 | 23.1° | 25.3° |
| N23 | C24 | C19 | H43 | 180.0° | 179.7° |
| N23 | C24 | C19 | N17 | 179.5° | 179.7° |
| C24 | N23 | C22 | H42 | 179.8° | 180.0° |
| C12 | C11 | C16 | C15 | 0.1° | 0.0° |
| C12 | C11 | C16 | C9 | 179.9° | 180.0° |
| C12 | C11 | C9 | N8 | 48.7° | 180.0° |
| C12 | C11 | C9 | C10 | 132.8° | 0.2° |
| C11 | C12 | C13 | H36 | 180.0° | 179.7° |
| C12 | C11 | C16 | H39 | 179.9° | 180.0° |
| C26 | C27 | H47 | H46 | 119.9° | 120.1° |
| C27 | C26 | H45 | H44 | 120.4° | 120.1° |
| C24 | C19 | N17 | C7 | 23.4° | 25.1° |
| C24 | C19 | N17 | H40 | 156.6° | 155.0° |
| C19 | N17 | C7 | H40 | 180.0° | 179.9° |
| C19 | N17 | C7 | O18 | 2.2° | 5.6° |
| C19 | N17 | C7 | C6 | 177.9° | 174.4° |
| N17 | C19 | C24 | H43 | 0.5° | 0.0° |
| C15 | C16 | C11 | H39 | 180.0° | 180.0° |
| C15 | C16 | C11 | C9 | 179.9° | 180.0° |
| C16 | C15 | C14 | H37 | 179.9° | 180.0° |
| C16 | C11 | C9 | N8 | 131.2° | 0.0° |
| C16 | C11 | C9 | C10 | 47.3° | 179.8° |
| C11 | C16 | C15 | H38 | 180.0° | 180.0° |
| C16 | C11 | C12 | H35 | 179.8° | 180.0° |
| C11 | C9 | N8 | C10 | 178.8° | 179.8° |
| C11 | C9 | N8 | C1 | 178.5° | 180.0° |
| C11 | C9 | C10 | N2 | 178.3° | 179.9° |
| C9 | C11 | C16 | H39 | 0.1° | 0.0° |
| C9 | C11 | C12 | H35 | 0.0° | 0.0° |
| C11 | C9 | C10 | H34 | 1.6° | 0.1° |
| N17 | C7 | O18 | C6 | 179.9° | 179.9° |
| N17 | C7 | C6 | C1 | 3.8° | 0.0° |
| N17 | C7 | C6 | C5 | 176.3° | 180.0° |
| C9 | N8 | C1 | C6 | 178.9° | 180.0° |
| C9 | N8 | C1 | N2 | 0.2° | 0.3° |
| N8 | C9 | C10 | N2 | 0.3° | 0.1° |
| N8 | C9 | C10 | H34 | 179.7° | 179.7° |
| C1 | N8 | C9 | C10 | 0.3° | 0.2° |
| N8 | C1 | C6 | C7 | 0.5° | 0.3° |
| N8 | C1 | C6 | N2 | 179.1° | 179.7° |
| N8 | C1 | N2 | C10 | 0.1° | 0.3° |
| N8 | C1 | C6 | C5 | 179.3° | 179.7° |
| N8 | C1 | N2 | N3 | 179.5° | 179.8° |
| C9 | C10 | N2 | C1 | 0.1° | 0.1° |
| C9 | C10 | N2 | H34 | 180.0° | 179.8° |
| C9 | C10 | N2 | N3 | 179.3° | 179.9° |
| O18 | C7 | C6 | C1 | 176.1° | 180.0° |
| O18 | C7 | C6 | C5 | 3.8° | 0.0° |
| O18 | C7 | N17 | H40 | 177.8° | 174.4° |
| C7 | C6 | C1 | C5 | 179.8° | 180.0° |
| C7 | C6 | C1 | N2 | 179.6° | 180.0° |
| C7 | C6 | C5 | C4 | 179.7° | 180.0° |
| C7 | C6 | C5 | H33 | 0.3° | 0.0° |
| C6 | C7 | N17 | H40 | 2.1° | 5.7° |
| C6 | C1 | N2 | C10 | 179.3° | 180.0° |
| C6 | C1 | N2 | N3 | 0.2° | 0.0° |
| C1 | C6 | C5 | C4 | 0.2° | 0.0° |
| C1 | C6 | C5 | H33 | 179.8° | 180.0° |
| C1 | N2 | C10 | N3 | 179.5° | 180.0° |
| N2 | C1 | C6 | C5 | 0.2° | 0.0° |
| C1 | N2 | N3 | C4 | 0.2° | 0.0° |
| C1 | N2 | C10 | H34 | 179.9° | 179.9° |
| C10 | N2 | N3 | C4 | 179.2° | 180.0° |
| C6 | C5 | C4 | H33 | 180.0° | 180.0° |
| C6 | C5 | C4 | N3 | 0.1° | 0.0° |
| C6 | C5 | C4 | H32 | 179.9° | 180.0° |
| N2 | N3 | C4 | C5 | 0.1° | 0.0° |
| N2 | N3 | C4 | H32 | 179.9° | 180.0° |
| N3 | N2 | C10 | H34 | 0.6° | 0.1° |
| C5 | C4 | N3 | H32 | 180.0° | 180.0° |
| N3 | C4 | C5 | H33 | 179.9° | 180.0° |
| H36 | C13 | C12 | H35 | 0.1° | 0.3° |
| H36 | C13 | C14 | H37 | 0.1° | 0.3° |
| H39 | C16 | C15 | H38 | 0.0° | 0.1° |
| H38 | C15 | C14 | H37 | 0.1° | 0.0° |
| H41 | C21 | C22 | H42 | 0.2° | 0.0° |
| H47 | C27 | C26 | H45 | 51.4° | 177.0° |
| H47 | C27 | C26 | H44 | 68.9° | 56.8° |
| H46 | C27 | C26 | H45 | 68.6° | 56.9° |
| H46 | C27 | C26 | H44 | 171.1° | 63.2° |
| H32 | C4 | C5 | H33 | 0.1° | 0.0° |
| H48 | C29 | C30 | H49 | 50.1° | 177.0° |
| H48 | C29 | C30 | H50 | 170.6° | 56.8° |
| H48 | C29 | C31 | H52 | 87.2° | 179.9° |
| H48 | C29 | C31 | H51 | 152.9° | 59.9° |
| H48 | C29 | C31 | H53 | 32.9° | 60.1° |
| H52 | C31 | H51 | H53 | 120.0° | 120.0° |
