U4U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C21 | sing | 1.53Å | 1.53Å | |
| C21 | C20 | sing | 1.51Å | 1.52Å | |
| C20 | O3 | doub | 1.21Å | 1.22Å | |
| C20 | N2 | sing | 1.35Å | 1.34Å | |
| C11 | N2 | sing | 1.47Å | 1.48Å | |
| C11 | C10 | sing | 1.53Å | 1.54Å | |
| N2 | C12 | sing | 1.46Å | 1.49Å | |
| C10 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C8 | sing | 1.46Å | 1.48Å | |
| N1 | C7 | sing | 1.48Å | 1.47Å | |
| C12 | C8 | sing | 1.54Å | 1.53Å | |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C7 | C4 | sing | 1.51Å | 1.54Å | |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | O1 | sing | 1.42Å | 1.42Å | |
| O1 | C5 | sing | 1.36Å | 1.37Å | |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C13 | sing | 1.43Å | 1.43Å | |
| C2 | C1 | doub | 1.41Å | 1.40Å | Aromatic |
| C13 | C23 | trip | 1.17Å | 1.17Å | |
| O2 | C19 | sing | 1.36Å | 1.36Å | |
| C6 | C1 | sing | 1.40Å | 1.40Å | Aromatic |
| C6 | F1 | sing | 1.35Å | 1.34Å | |
| C1 | C14 | sing | 1.48Å | 1.41Å | |
| C19 | C14 | doub | 1.40Å | 1.40Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | CL1 | sing | 1.74Å | 1.72Å | |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | H1 | sing | 1.05Å | 1.06Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C22 | H12 | sing | 1.09Å | 1.10Å | |
| C22 | H13 | sing | 1.09Å | 1.10Å | |
| C22 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C8 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.08Å | 1.08Å | |
| C17 | H21 | sing | 1.08Å | 1.08Å | |
| C18 | H22 | sing | 1.08Å | 1.08Å | |
| O2 | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | C21 | C20 | 120.6° | 109.5° |
| C22 | C21 | H10 | 106.6° | 109.5° |
| C22 | C21 | H11 | 106.6° | 109.4° |
| C21 | C22 | H12 | 109.5° | 109.5° |
| C21 | C22 | H13 | 109.5° | 109.5° |
| C21 | C22 | H14 | 109.5° | 109.5° |
| C21 | C20 | O3 | 117.5° | 120.0° |
| C21 | C20 | N2 | 121.3° | 120.0° |
| C20 | C21 | H10 | 106.6° | 109.5° |
| C20 | C21 | H11 | 106.6° | 109.5° |
| O3 | C20 | N2 | 121.3° | 120.0° |
| C20 | N2 | C11 | 120.2° | 121.5° |
| C20 | N2 | C12 | 122.2° | 121.4° |
| N2 | C11 | C10 | 109.6° | 107.2° |
| C11 | N2 | C12 | 117.6° | 117.1° |
| N2 | C11 | H8 | 109.4° | 109.9° |
| N2 | C11 | H9 | 109.4° | 109.9° |
| C11 | C10 | N1 | 109.8° | 110.9° |
| C11 | C10 | H6 | 109.4° | 109.2° |
| C11 | C10 | H7 | 109.4° | 109.2° |
| C10 | C11 | H8 | 109.4° | 109.9° |
| C10 | C11 | H9 | 109.4° | 109.9° |
| N2 | C12 | C8 | 109.0° | 110.5° |
| N2 | C12 | H15 | 109.6° | 109.3° |
| N2 | C12 | H16 | 109.6° | 109.4° |
| C10 | N1 | C8 | 108.0° | 112.7° |
| C10 | N1 | C7 | 110.0° | 106.6° |
| N1 | C10 | H6 | 109.4° | 109.2° |
| N1 | C10 | H7 | 109.4° | 109.1° |
| C8 | N1 | C7 | 110.3° | 111.1° |
| N1 | C8 | C12 | 109.8° | 111.1° |
| N1 | C8 | C9 | 112.9° | 111.7° |
| N1 | C8 | H17 | 107.1° | 109.5° |
| N1 | C7 | C4 | 108.6° | 110.2° |
| N1 | C7 | H3 | 109.7° | 109.3° |
| N1 | C7 | H4 | 109.7° | 109.2° |
| C12 | C8 | C9 | 113.8° | 106.0° |
| C8 | C12 | H15 | 109.6° | 109.3° |
| C8 | C12 | H16 | 109.6° | 109.3° |
| C12 | C8 | H17 | 106.4° | 109.4° |
| C8 | C9 | O1 | 117.3° | 112.6° |
| C9 | C8 | H17 | 106.3° | 109.1° |
| C8 | C9 | H18 | 107.5° | 108.9° |
| C8 | C9 | H19 | 107.5° | 108.8° |
| C7 | C4 | C3 | 113.2° | 120.5° |
| C7 | C4 | C5 | 127.0° | 119.0° |
| C4 | C7 | H3 | 109.7° | 109.3° |
| C4 | C7 | H4 | 109.7° | 109.4° |
| C3 | C4 | C5 | 119.8° | 120.5° |
| C4 | C3 | C2 | 119.8° | 119.7° |
| C4 | C3 | H2 | 120.1° | 120.1° |
| C4 | C5 | O1 | 126.7° | 118.7° |
| C4 | C5 | C6 | 120.3° | 120.8° |
| C3 | C2 | C13 | 116.8° | 120.0° |
| C3 | C2 | C1 | 121.3° | 119.9° |
| C2 | C3 | H2 | 120.1° | 120.1° |
| C9 | O1 | C5 | 112.9° | 115.5° |
| O1 | C9 | H18 | 107.5° | 108.8° |
| O1 | C9 | H19 | 107.5° | 108.9° |
| O1 | C5 | C6 | 112.9° | 120.6° |
| C5 | C6 | C1 | 120.4° | 119.5° |
| C5 | C6 | F1 | 120.4° | 120.2° |
| C13 | C2 | C1 | 121.9° | 120.1° |
| C2 | C13 | C23 | 179.4° | 179.9° |
| C2 | C1 | C6 | 118.3° | 119.6° |
| C2 | C1 | C14 | 120.4° | 120.2° |
| C13 | C23 | H1 | 180.0° | 179.9° |
| O2 | C19 | C14 | 119.7° | 120.1° |
| O2 | C19 | C18 | 118.5° | 120.1° |
| C19 | O2 | H23 | 109.5° | 114.0° |
| C1 | C6 | F1 | 119.2° | 120.2° |
| C6 | C1 | C14 | 121.2° | 120.2° |
| C1 | C14 | C19 | 116.8° | 120.2° |
| C1 | C14 | C15 | 125.0° | 120.1° |
| C14 | C19 | C18 | 121.8° | 119.8° |
| C19 | C14 | C15 | 118.2° | 119.7° |
| C19 | C18 | C17 | 119.6° | 120.1° |
| C19 | C18 | H22 | 120.2° | 120.0° |
| C14 | C15 | CL1 | 121.6° | 120.1° |
| C14 | C15 | C16 | 120.1° | 119.9° |
| C18 | C17 | C16 | 119.2° | 120.3° |
| C18 | C17 | H21 | 120.4° | 119.8° |
| C17 | C18 | H22 | 120.2° | 119.9° |
| CL1 | C15 | C16 | 118.3° | 120.1° |
| C15 | C16 | C17 | 121.1° | 120.3° |
| C15 | C16 | H20 | 119.5° | 119.8° |
| C17 | C16 | H20 | 119.5° | 119.9° |
| C16 | C17 | H21 | 120.4° | 119.9° |
| H3 | C7 | H4 | 109.5° | 109.3° |
| H6 | C10 | H7 | 109.5° | 109.2° |
| H8 | C11 | H9 | 109.5° | 110.0° |
| H10 | C21 | H11 | 109.5° | 109.5° |
| H12 | C22 | H13 | 109.4° | 109.4° |
| H12 | C22 | H14 | 109.5° | 109.5° |
| H13 | C22 | H14 | 109.5° | 109.5° |
| H15 | C12 | H16 | 109.5° | 109.1° |
| H18 | C9 | H19 | 109.4° | 108.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | C21 | C20 | H10 | 121.6° | 120.0° |
| C22 | C21 | C20 | H11 | 121.6° | 120.0° |
| C22 | C21 | C20 | O3 | 49.8° | 0.0° |
| C22 | C21 | C20 | N2 | 129.8° | 180.0° |
| C22 | C21 | H10 | H11 | 114.9° | 120.0° |
| C21 | C22 | H12 | H13 | 120.0° | 120.0° |
| C21 | C22 | H12 | H14 | 120.0° | 120.0° |
| C21 | C22 | H13 | H14 | 120.0° | 120.0° |
| C21 | C20 | O3 | N2 | 179.6° | 179.9° |
| C21 | C20 | N2 | C11 | 1.4° | 0.1° |
| C21 | C20 | N2 | C12 | 179.9° | 180.0° |
| C20 | C21 | H10 | H11 | 115.0° | 120.0° |
| C20 | C21 | C22 | H12 | 180.0° | 59.9° |
| C20 | C21 | C22 | H13 | 60.0° | 60.0° |
| C20 | C21 | C22 | H14 | 60.0° | 180.0° |
| O3 | C20 | N2 | C11 | 178.2° | 180.0° |
| O3 | C20 | N2 | C12 | 0.3° | 0.1° |
| O3 | C20 | C21 | H10 | 171.4° | 120.0° |
| O3 | C20 | C21 | H11 | 71.8° | 120.0° |
| C20 | N2 | C11 | C12 | 178.6° | 179.9° |
| C20 | N2 | C11 | C10 | 131.4° | 125.1° |
| C20 | N2 | C12 | C8 | 130.9° | 128.2° |
| C20 | N2 | C11 | H8 | 11.4° | 115.5° |
| C20 | N2 | C11 | H9 | 108.6° | 5.7° |
| N2 | C20 | C21 | H10 | 8.3° | 60.0° |
| N2 | C20 | C21 | H11 | 108.6° | 60.1° |
| C20 | N2 | C12 | H15 | 109.1° | 111.6° |
| C20 | N2 | C12 | H16 | 11.0° | 7.8° |
| N2 | C11 | C10 | H8 | 120.0° | 119.4° |
| N2 | C11 | C10 | H9 | 120.0° | 119.4° |
| N2 | C11 | C10 | N1 | 54.4° | 56.2° |
| C11 | N2 | C12 | C8 | 47.6° | 51.8° |
| N2 | C11 | C10 | H6 | 65.6° | 176.6° |
| N2 | C11 | C10 | H7 | 174.4° | 64.1° |
| N2 | C11 | H8 | H9 | 119.9° | 121.1° |
| C11 | N2 | C12 | H15 | 72.4° | 68.5° |
| C11 | N2 | C12 | H16 | 167.5° | 172.1° |
| C10 | C11 | N2 | C12 | 47.1° | 54.8° |
| C11 | C10 | N1 | H6 | 120.0° | 120.4° |
| C11 | C10 | N1 | H7 | 120.0° | 120.3° |
| C11 | C10 | N1 | C8 | 65.5° | 59.8° |
| C11 | C10 | N1 | C7 | 174.0° | 178.2° |
| C11 | C10 | H6 | H7 | 119.9° | 119.3° |
| C10 | C11 | H8 | H9 | 119.9° | 121.2° |
| N2 | C12 | C8 | N1 | 55.4° | 48.8° |
| N2 | C12 | C8 | H15 | 119.9° | 120.3° |
| N2 | C12 | C8 | H16 | 119.9° | 120.4° |
| N2 | C12 | C8 | C9 | 177.0° | 170.4° |
| C12 | N2 | C11 | H8 | 167.2° | 64.6° |
| C12 | N2 | C11 | H9 | 72.9° | 174.2° |
| N2 | C12 | H15 | H16 | 120.2° | 119.6° |
| N2 | C12 | C8 | H17 | 60.2° | 72.1° |
| C10 | N1 | C8 | C7 | 120.3° | 119.5° |
| C10 | N1 | C8 | C12 | 66.3° | 54.9° |
| C10 | N1 | C8 | C9 | 165.5° | 173.0° |
| C10 | N1 | C7 | C4 | 155.5° | 150.5° |
| C10 | N1 | C7 | H3 | 84.6° | 30.3° |
| C10 | N1 | C7 | H4 | 35.7° | 89.3° |
| N1 | C10 | H6 | H7 | 119.9° | 119.3° |
| N1 | C10 | C11 | H8 | 174.4° | 63.2° |
| N1 | C10 | C11 | H9 | 65.6° | 175.6° |
| C10 | N1 | C8 | H17 | 48.8° | 66.0° |
| N1 | C8 | C12 | C9 | 127.6° | 121.6° |
| N1 | C8 | C12 | H17 | 115.6° | 120.9° |
| N1 | C8 | C9 | H17 | 117.2° | 121.2° |
| C8 | N1 | C7 | C4 | 85.4° | 86.4° |
| N1 | C8 | C9 | O1 | 48.2° | 65.4° |
| C8 | N1 | C7 | H3 | 34.5° | 153.4° |
| C8 | N1 | C7 | H4 | 154.8° | 33.8° |
| C8 | N1 | C10 | H6 | 54.5° | 179.8° |
| C8 | N1 | C10 | H7 | 174.5° | 60.6° |
| N1 | C8 | C12 | H15 | 64.5° | 71.4° |
| N1 | C8 | C12 | H16 | 175.4° | 169.2° |
| N1 | C8 | C9 | H18 | 169.4° | 55.4° |
| N1 | C8 | C9 | H19 | 72.9° | 173.7° |
| C7 | N1 | C8 | C12 | 173.3° | 174.4° |
| C7 | N1 | C8 | C9 | 45.2° | 67.4° |
| N1 | C7 | C4 | H3 | 119.8° | 120.2° |
| N1 | C7 | C4 | H4 | 119.8° | 120.1° |
| N1 | C7 | C4 | C3 | 138.0° | 111.1° |
| N1 | C7 | C4 | C5 | 41.9° | 69.9° |
| N1 | C7 | H3 | H4 | 120.4° | 119.5° |
| C7 | N1 | C10 | H6 | 66.0° | 57.8° |
| C7 | N1 | C10 | H7 | 54.0° | 61.5° |
| C7 | N1 | C8 | H17 | 71.5° | 53.6° |
| C12 | C8 | C9 | H17 | 116.8° | 117.7° |
| C12 | C8 | C9 | O1 | 77.8° | 173.5° |
| C8 | C12 | H15 | H16 | 120.2° | 119.5° |
| C12 | C8 | C9 | H18 | 43.4° | 65.8° |
| C12 | C8 | C9 | H19 | 161.1° | 52.6° |
| C8 | C9 | O1 | H18 | 121.1° | 120.8° |
| C8 | C9 | O1 | H19 | 121.2° | 120.8° |
| C8 | C9 | O1 | C5 | 81.0° | 86.6° |
| C9 | C8 | C12 | H15 | 63.1° | 50.1° |
| C9 | C8 | C12 | H16 | 57.0° | 69.2° |
| C8 | C9 | H18 | H19 | 116.4° | 118.4° |
| C7 | C4 | C3 | C5 | 179.9° | 179.0° |
| C7 | C4 | C3 | C2 | 179.7° | 178.4° |
| C7 | C4 | C5 | O1 | 0.7° | 2.6° |
| C7 | C4 | C5 | C6 | 179.7° | 178.0° |
| C7 | C4 | C3 | H2 | 0.3° | 1.7° |
| C4 | C7 | H3 | H4 | 120.4° | 119.7° |
| C4 | C3 | C2 | H2 | 180.0° | 179.9° |
| C3 | C4 | C5 | O1 | 179.2° | 178.5° |
| C3 | C4 | C5 | C6 | 0.1° | 1.0° |
| C4 | C3 | C2 | C13 | 179.9° | 179.9° |
| C4 | C3 | C2 | C1 | 0.7° | 0.4° |
| C3 | C4 | C7 | H3 | 102.2° | 9.1° |
| C3 | C4 | C7 | H4 | 18.1° | 128.8° |
| C5 | C4 | C3 | C2 | 0.2° | 0.6° |
| C4 | C5 | O1 | C9 | 28.6° | 68.4° |
| C4 | C5 | O1 | C6 | 179.1° | 179.5° |
| C4 | C5 | C6 | C1 | 0.5° | 0.4° |
| C4 | C5 | C6 | F1 | 179.8° | 179.3° |
| C5 | C4 | C3 | H2 | 179.8° | 179.4° |
| C5 | C4 | C7 | H3 | 78.0° | 169.8° |
| C5 | C4 | C7 | H4 | 161.7° | 50.2° |
| C3 | C2 | C13 | C1 | 179.4° | 179.7° |
| C3 | C2 | C13 | C23 | 11.3° | 167.2° |
| C3 | C2 | C1 | C6 | 1.0° | 1.0° |
| C3 | C2 | C1 | C14 | 178.0° | 179.2° |
| C9 | O1 | C5 | C6 | 152.3° | 111.0° |
| O1 | C9 | C8 | H17 | 165.4° | 55.8° |
| O1 | C9 | H18 | H19 | 116.4° | 118.5° |
| O1 | C5 | C6 | C1 | 179.7° | 179.1° |
| O1 | C5 | C6 | F1 | 0.7° | 1.2° |
| C5 | O1 | C9 | H18 | 157.8° | 34.2° |
| C5 | O1 | C9 | H19 | 40.1° | 152.6° |
| C5 | C6 | C1 | C2 | 1.0° | 0.6° |
| C5 | C6 | C1 | F1 | 179.6° | 179.7° |
| C5 | C6 | C1 | C14 | 177.9° | 179.6° |
| C13 | C2 | C1 | C6 | 179.6° | 179.3° |
| C13 | C2 | C1 | C14 | 2.6° | 0.5° |
| C2 | C13 | C23 | H1 | 134.1° | 157.3° |
| C13 | C2 | C3 | H2 | 0.0° | 0.1° |
| C1 | C2 | C13 | C23 | 168.1° | 13.1° |
| C2 | C1 | C6 | C14 | 177.0° | 179.8° |
| C2 | C1 | C6 | F1 | 179.4° | 179.7° |
| C2 | C1 | C14 | C19 | 74.0° | 90.2° |
| C2 | C1 | C14 | C15 | 106.2° | 89.9° |
| C1 | C2 | C3 | H2 | 179.4° | 179.6° |
| O2 | C19 | C14 | C1 | 0.5° | 0.1° |
| O2 | C19 | C14 | C18 | 178.6° | 179.9° |
| O2 | C19 | C14 | C15 | 179.7° | 179.7° |
| O2 | C19 | C18 | C17 | 179.8° | 179.7° |
| O2 | C19 | C18 | H22 | 0.2° | 0.1° |
| C6 | C1 | C14 | C19 | 102.9° | 90.0° |
| C6 | C1 | C14 | C15 | 76.9° | 89.8° |
| F1 | C6 | C1 | C14 | 2.4° | 0.1° |
| C1 | C14 | C19 | C15 | 179.8° | 179.8° |
| C1 | C14 | C19 | C18 | 179.1° | 179.7° |
| C1 | C14 | C15 | CL1 | 0.5° | 0.1° |
| C1 | C14 | C15 | C16 | 179.8° | 180.0° |
| C14 | C19 | C18 | C17 | 1.2° | 0.5° |
| C19 | C14 | C15 | CL1 | 179.3° | 179.7° |
| C19 | C14 | C15 | C16 | 0.5° | 0.2° |
| C14 | C19 | C18 | H22 | 178.8° | 179.7° |
| C14 | C19 | O2 | H23 | 180.0° | 90.1° |
| C18 | C19 | C14 | C15 | 1.1° | 0.4° |
| C19 | C18 | C17 | H22 | 180.0° | 179.8° |
| C19 | C18 | C17 | C16 | 0.7° | 0.2° |
| C19 | C18 | C17 | H21 | 179.3° | 179.7° |
| C18 | C19 | O2 | H23 | 1.4° | 89.8° |
| C14 | C15 | CL1 | C16 | 179.8° | 179.9° |
| C14 | C15 | C16 | C17 | 0.0° | 0.1° |
| C14 | C15 | C16 | H20 | 180.0° | 179.9° |
| C18 | C17 | C16 | C15 | 0.1° | 0.0° |
| C18 | C17 | C16 | H21 | 180.0° | 180.0° |
| C18 | C17 | C16 | H20 | 179.9° | 180.0° |
| CL1 | C15 | C16 | C17 | 179.7° | 180.0° |
| CL1 | C15 | C16 | H20 | 0.2° | 0.1° |
| C15 | C16 | C17 | H20 | 180.0° | 180.0° |
| C15 | C16 | C17 | H21 | 179.8° | 180.0° |
| C16 | C17 | C18 | H22 | 179.3° | 180.0° |
| H6 | C10 | C11 | H8 | 54.4° | 57.2° |
| H6 | C10 | C11 | H9 | 174.3° | 64.0° |
| H7 | C10 | C11 | H8 | 65.5° | 176.5° |
| H7 | C10 | C11 | H9 | 54.4° | 55.3° |
| H10 | C21 | C22 | H12 | 58.4° | NaN° |
| H10 | C21 | C22 | H13 | 61.6° | 60.1° |
| H10 | C21 | C22 | H14 | 178.4° | 60.0° |
| H11 | C21 | C22 | H12 | 58.4° | 60.0° |
| H11 | C21 | C22 | H13 | 178.4° | 180.0° |
| H11 | C21 | C22 | H14 | 61.6° | 60.0° |
| H12 | C22 | H13 | H14 | 120.0° | 120.0° |
| H15 | C12 | C8 | H17 | 179.9° | 167.7° |
| H16 | C12 | C8 | H17 | 59.8° | 48.3° |
| H17 | C8 | C9 | H18 | 73.5° | 176.5° |
| H17 | C8 | C9 | H19 | 44.2° | 65.1° |
| H20 | C16 | C17 | H21 | 0.1° | 0.0° |
| H21 | C17 | C18 | H22 | 0.7° | 0.1° |
