U1U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| C7 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| N3 | C8 | sing | 1.33Å | 1.34Å | Aromatic |
| C16 | C15 | sing | 1.51Å | 1.51Å | |
| C18 | C17 | sing | 1.51Å | 1.50Å | |
| N2 | C6 | doub | 1.33Å | 1.35Å | Aromatic |
| C15 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C12 | doub | 1.39Å | 1.37Å | Aromatic |
| C8 | N4 | sing | 1.37Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.41Å | 1.42Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| C12 | N4 | sing | 1.40Å | 1.43Å | |
| C6 | C9 | sing | 1.40Å | 1.43Å | Aromatic |
| C6 | N1 | sing | 1.38Å | 1.36Å | |
| N4 | C11 | sing | 1.37Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.46Å | 1.43Å | Aromatic |
| N1 | C5 | sing | 1.40Å | 1.41Å | |
| C11 | C10 | doub | 1.34Å | 1.35Å | Aromatic |
| C20 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| CL1 | C21 | sing | 1.74Å | 1.74Å | |
| C21 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | O1 | sing | 1.36Å | 1.36Å | |
| O1 | C1 | sing | 1.43Å | 1.42Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C20 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | C7 | N2 | 128.1° | 122.7° |
| C7 | N3 | C8 | 113.1° | 120.7° |
| N3 | C7 | H3 | 115.9° | 118.6° |
| C7 | N2 | C6 | 119.0° | 121.1° |
| N2 | C7 | H3 | 115.9° | 118.7° |
| N3 | C8 | N4 | 126.9° | 134.3° |
| N3 | C8 | C9 | 125.0° | 118.6° |
| C16 | C15 | C17 | 121.0° | 119.9° |
| C16 | C15 | C14 | 120.2° | 119.9° |
| C15 | C16 | H13 | 109.5° | 109.5° |
| C15 | C16 | H14 | 109.4° | 109.5° |
| C15 | C16 | H15 | 109.5° | 109.5° |
| C18 | C17 | C15 | 119.3° | 120.0° |
| C18 | C17 | C19 | 120.3° | 120.0° |
| C17 | C18 | H16 | 109.5° | 109.5° |
| C17 | C18 | H17 | 109.5° | 109.5° |
| C17 | C18 | H18 | 109.4° | 109.5° |
| N2 | C6 | C9 | 118.2° | 118.3° |
| N2 | C6 | N1 | 118.1° | 120.9° |
| C17 | C15 | C14 | 118.8° | 120.1° |
| C15 | C17 | C19 | 120.3° | 120.0° |
| C15 | C14 | C13 | 120.6° | 120.1° |
| C15 | C14 | H12 | 119.7° | 120.0° |
| C17 | C19 | C12 | 120.1° | 120.0° |
| C17 | C19 | H19 | 119.9° | 120.0° |
| C14 | C13 | C12 | 120.2° | 119.9° |
| C14 | C13 | H5 | 119.9° | 120.1° |
| C13 | C14 | H12 | 119.7° | 119.9° |
| C19 | C12 | C13 | 119.9° | 119.8° |
| C19 | C12 | N4 | 120.5° | 120.1° |
| C12 | C19 | H19 | 119.9° | 120.0° |
| N4 | C8 | C9 | 108.1° | 107.1° |
| C8 | N4 | C12 | 127.4° | 125.0° |
| C8 | N4 | C11 | 108.0° | 110.0° |
| C8 | C9 | C6 | 116.5° | 118.7° |
| C8 | C9 | C10 | 106.1° | 106.2° |
| C13 | C12 | N4 | 119.5° | 120.1° |
| C12 | C13 | H5 | 119.9° | 120.0° |
| C12 | N4 | C11 | 124.4° | 125.0° |
| C9 | C6 | N1 | 123.6° | 120.8° |
| C6 | C9 | C10 | 137.4° | 135.1° |
| C6 | N1 | C5 | 130.3° | 120.0° |
| C6 | N1 | H1 | 114.8° | 120.0° |
| N4 | C11 | C10 | 109.2° | 109.8° |
| N4 | C11 | H11 | 125.4° | 125.1° |
| C9 | C10 | C11 | 108.6° | 106.9° |
| C9 | C10 | H4 | 125.7° | 126.5° |
| N1 | C5 | C20 | 123.6° | 120.0° |
| N1 | C5 | C4 | 117.4° | 120.0° |
| C5 | N1 | H1 | 114.8° | 120.0° |
| C11 | C10 | H4 | 125.7° | 126.6° |
| C10 | C11 | H11 | 125.4° | 125.1° |
| C5 | C20 | C21 | 119.6° | 119.9° |
| C20 | C5 | C4 | 118.9° | 120.0° |
| C5 | C20 | H6 | 120.2° | 120.1° |
| C20 | C21 | CL1 | 120.8° | 120.0° |
| C20 | C21 | C2 | 121.8° | 120.0° |
| C21 | C20 | H6 | 120.2° | 120.0° |
| C5 | C4 | C3 | 121.1° | 120.0° |
| C5 | C4 | H2 | 119.5° | 120.1° |
| CL1 | C21 | C2 | 117.4° | 120.0° |
| C21 | C2 | C3 | 118.1° | 120.0° |
| C21 | C2 | O1 | 116.1° | 120.0° |
| C4 | C3 | C2 | 120.5° | 120.0° |
| C3 | C4 | H2 | 119.5° | 120.0° |
| C4 | C3 | H10 | 119.8° | 120.0° |
| C3 | C2 | O1 | 125.8° | 120.0° |
| C2 | C3 | H10 | 119.8° | 120.0° |
| C2 | O1 | C1 | 118.1° | 117.0° |
| O1 | C1 | H7 | 109.5° | 109.5° |
| O1 | C1 | H8 | 109.4° | 109.5° |
| O1 | C1 | H9 | 109.5° | 109.5° |
| H7 | C1 | H8 | 109.5° | 109.4° |
| H7 | C1 | H9 | 109.5° | 109.5° |
| H8 | C1 | H9 | 109.5° | 109.5° |
| H13 | C16 | H14 | 109.5° | 109.4° |
| H13 | C16 | H15 | 109.5° | 109.4° |
| H14 | C16 | H15 | 109.5° | 109.5° |
| H16 | C18 | H17 | 109.5° | 109.4° |
| H16 | C18 | H18 | 109.5° | 109.5° |
| H17 | C18 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C7 | N2 | H3 | 180.0° | 180.0° |
| N3 | C7 | N2 | C6 | 3.5° | 0.0° |
| C7 | N3 | C8 | N4 | 179.4° | 180.0° |
| C7 | N3 | C8 | C9 | 0.7° | 0.0° |
| N2 | C7 | N3 | C8 | 2.7° | 0.0° |
| C7 | N2 | C6 | C9 | 2.1° | 0.0° |
| C7 | N2 | C6 | N1 | 178.6° | 180.0° |
| N3 | C8 | N4 | C9 | 179.9° | 180.0° |
| N3 | C8 | N4 | C12 | 2.7° | 0.1° |
| N3 | C8 | C9 | C6 | 0.3° | 0.0° |
| N3 | C8 | N4 | C11 | 177.7° | 179.9° |
| N3 | C8 | C9 | C10 | 179.0° | 180.0° |
| C8 | N3 | C7 | H3 | 177.3° | 180.0° |
| C16 | C15 | C17 | C18 | 0.8° | 0.8° |
| C16 | C15 | C17 | C14 | 179.8° | 179.2° |
| C16 | C15 | C17 | C19 | 178.7° | 179.9° |
| C16 | C15 | C14 | C13 | 178.8° | 179.7° |
| C16 | C15 | C14 | H12 | 1.2° | 0.3° |
| C15 | C16 | H13 | H14 | 120.0° | 120.0° |
| C15 | C16 | H13 | H15 | 120.0° | 120.0° |
| C15 | C16 | H14 | H15 | 120.0° | 120.1° |
| C18 | C17 | C15 | C19 | 177.9° | 179.3° |
| C18 | C17 | C15 | C14 | 179.5° | 180.0° |
| C18 | C17 | C19 | C12 | 179.5° | 179.7° |
| C17 | C18 | H16 | H17 | 120.0° | 120.0° |
| C17 | C18 | H16 | H18 | 120.0° | 120.0° |
| C17 | C18 | H17 | H18 | 119.9° | 120.0° |
| C18 | C17 | C19 | H19 | 0.5° | 0.7° |
| N2 | C6 | C9 | C8 | 0.5° | 0.0° |
| N2 | C6 | C9 | N1 | 176.2° | 180.0° |
| N2 | C6 | C9 | C10 | 177.8° | 180.0° |
| N2 | C6 | N1 | C5 | 170.7° | 5.5° |
| N2 | C6 | N1 | H1 | 9.3° | 174.2° |
| C6 | N2 | C7 | H3 | 176.5° | 180.0° |
| C17 | C15 | C14 | C13 | 1.4° | 0.6° |
| C15 | C17 | C19 | C12 | 1.7° | 0.5° |
| C17 | C15 | C14 | H12 | 178.6° | 179.5° |
| C17 | C15 | C16 | H13 | 89.9° | 90.0° |
| C17 | C15 | C16 | H14 | 150.1° | 150.0° |
| C17 | C15 | C16 | H15 | 30.1° | 29.9° |
| C15 | C17 | C18 | H16 | 89.0° | 90.0° |
| C15 | C17 | C18 | H17 | 151.0° | 150.0° |
| C15 | C17 | C18 | H18 | 31.0° | 30.0° |
| C15 | C17 | C19 | H19 | 178.3° | 180.0° |
| C14 | C15 | C17 | C19 | 1.6° | 0.8° |
| C15 | C14 | C13 | H12 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 1.4° | 0.1° |
| C15 | C14 | C13 | H5 | 178.7° | 179.7° |
| C14 | C15 | C16 | H13 | 89.9° | 90.8° |
| C14 | C15 | C16 | H14 | 30.1° | 29.2° |
| C14 | C15 | C16 | H15 | 150.1° | 149.3° |
| C17 | C19 | C12 | H19 | 180.0° | 179.5° |
| C17 | C19 | C12 | C13 | 1.6° | 0.0° |
| C17 | C19 | C12 | N4 | 179.3° | 180.0° |
| C19 | C17 | C18 | H16 | 88.9° | 90.7° |
| C19 | C17 | C18 | H17 | 31.1° | 29.3° |
| C19 | C17 | C18 | H18 | 151.1° | 149.3° |
| C14 | C13 | C12 | C19 | 1.4° | 0.2° |
| C14 | C13 | C12 | H5 | 180.0° | 179.8° |
| C14 | C13 | C12 | N4 | 179.2° | 179.8° |
| C19 | C12 | N4 | C8 | 135.0° | 130.0° |
| C19 | C12 | C13 | N4 | 177.8° | 180.0° |
| C19 | C12 | N4 | C11 | 50.8° | 50.0° |
| C19 | C12 | C13 | H5 | 178.6° | 180.0° |
| C8 | N4 | C12 | C13 | 47.3° | 50.0° |
| C8 | N4 | C12 | C11 | 174.3° | 180.0° |
| N4 | C8 | C9 | C6 | 179.6° | 180.0° |
| N4 | C8 | C9 | C10 | 0.9° | 0.0° |
| C8 | N4 | C11 | C10 | 2.8° | 0.1° |
| C8 | N4 | C11 | H11 | 177.2° | 180.0° |
| C9 | C8 | N4 | C12 | 177.2° | 180.0° |
| C8 | C9 | C6 | C10 | 178.3° | 180.0° |
| C8 | C9 | C6 | N1 | 176.7° | 180.0° |
| C9 | C8 | N4 | C11 | 2.2° | 0.0° |
| C8 | C9 | C10 | C11 | 0.9° | 0.1° |
| C8 | C9 | C10 | H4 | 179.2° | 179.9° |
| C13 | C12 | N4 | C11 | 127.0° | 130.0° |
| C12 | C13 | C14 | H12 | 178.6° | 180.0° |
| C13 | C12 | C19 | H19 | 178.4° | 179.5° |
| C12 | N4 | C11 | C10 | 178.0° | 179.9° |
| N4 | C12 | C13 | H5 | 0.8° | 0.0° |
| C12 | N4 | C11 | H11 | 2.0° | 0.0° |
| N4 | C12 | C19 | H19 | 0.7° | 0.5° |
| C9 | C6 | N1 | C5 | 13.1° | 174.5° |
| C6 | C9 | C10 | C11 | 177.5° | 179.9° |
| C9 | C6 | N1 | H1 | 166.9° | 5.8° |
| C6 | C9 | C10 | H4 | 2.4° | 0.1° |
| N1 | C6 | C9 | C10 | 1.6° | 0.0° |
| C6 | N1 | C5 | H1 | 180.0° | 179.7° |
| C6 | N1 | C5 | C20 | 44.3° | 147.1° |
| C6 | N1 | C5 | C4 | 138.9° | 32.9° |
| N4 | C11 | C10 | C9 | 2.2° | 0.1° |
| N4 | C11 | C10 | H11 | 180.0° | 179.9° |
| N4 | C11 | C10 | H4 | 177.8° | 179.9° |
| C9 | C10 | C11 | H4 | 180.0° | 179.8° |
| C9 | C10 | C11 | H11 | 177.8° | 180.0° |
| N1 | C5 | C20 | C4 | 176.8° | 180.0° |
| N1 | C5 | C20 | C21 | 178.2° | 180.0° |
| N1 | C5 | C4 | C3 | 179.0° | 180.0° |
| N1 | C5 | C4 | H2 | 1.0° | 0.3° |
| N1 | C5 | C20 | H6 | 1.8° | 0.0° |
| C5 | C20 | C21 | H6 | 180.0° | 179.9° |
| C5 | C20 | C21 | CL1 | 179.4° | 180.0° |
| C5 | C20 | C21 | C2 | 0.7° | 0.0° |
| C20 | C5 | C4 | C3 | 2.0° | 0.0° |
| C20 | C5 | N1 | H1 | 135.8° | 32.6° |
| C20 | C5 | C4 | H2 | 178.0° | 179.7° |
| C21 | C20 | C5 | C4 | 1.4° | 0.0° |
| C20 | C21 | CL1 | C2 | 178.8° | 180.0° |
| C20 | C21 | C2 | C3 | 2.1° | 0.0° |
| C20 | C21 | C2 | O1 | 179.7° | 180.0° |
| C5 | C4 | C3 | H2 | 180.0° | 179.6° |
| C5 | C4 | C3 | C2 | 0.5° | 0.1° |
| C4 | C5 | N1 | H1 | 41.1° | 147.4° |
| C4 | C5 | C20 | H6 | 178.6° | 179.9° |
| C5 | C4 | C3 | H10 | 179.5° | 179.7° |
| CL1 | C21 | C2 | C3 | 179.1° | 180.0° |
| CL1 | C21 | C2 | O1 | 1.5° | 0.0° |
| CL1 | C21 | C20 | H6 | 0.6° | 0.0° |
| C21 | C2 | C3 | C4 | 1.5° | 0.1° |
| C21 | C2 | C3 | O1 | 177.4° | 180.0° |
| C21 | C2 | O1 | C1 | 177.1° | 180.0° |
| C2 | C21 | C20 | H6 | 179.4° | 179.9° |
| C21 | C2 | C3 | H10 | 178.5° | 179.7° |
| C4 | C3 | C2 | H10 | 180.0° | 179.7° |
| C4 | C3 | C2 | O1 | 178.9° | 180.0° |
| C3 | C2 | O1 | C1 | 0.3° | 0.0° |
| C2 | C3 | C4 | H2 | 179.5° | 179.7° |
| C2 | O1 | C1 | H7 | 180.0° | 60.0° |
| C2 | O1 | C1 | H8 | 60.0° | 60.0° |
| C2 | O1 | C1 | H9 | 60.0° | 180.0° |
| O1 | C2 | C3 | H10 | 1.1° | 0.3° |
| O1 | C1 | H7 | H8 | 120.0° | 120.0° |
| O1 | C1 | H7 | H9 | 120.0° | 120.0° |
| O1 | C1 | H8 | H9 | 120.0° | 120.0° |
| H2 | C4 | C3 | H10 | 0.5° | 0.0° |
| H4 | C10 | C11 | H11 | 2.2° | 0.1° |
| H5 | C13 | C14 | H12 | 1.4° | 0.2° |
| H7 | C1 | H8 | H9 | 120.0° | 120.0° |
| H13 | C16 | H14 | H15 | 120.0° | 119.9° |
| H16 | C18 | H17 | H18 | 120.0° | 120.0° |
