U2U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C23 | C11 | sing | 1.51Å | 1.51Å | |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | N1 | sing | 1.40Å | 1.43Å | |
| C8 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| N1 | S1 | sing | 1.66Å | 1.63Å | |
| C12 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | O4 | sing | 1.36Å | 1.37Å | |
| C1 | O1 | sing | 1.43Å | 1.42Å | |
| O3 | S1 | doub | 1.42Å | 1.43Å | |
| O1 | C2 | sing | 1.36Å | 1.36Å | |
| S1 | O2 | doub | 1.42Å | 1.43Å | |
| S1 | C7 | sing | 1.76Å | 1.76Å | |
| C15 | C16 | doub | 1.36Å | 1.36Å | Aromatic |
| C15 | C14 | sing | 1.40Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.40Å | 1.41Å | Aromatic |
| O4 | C14 | sing | 1.36Å | 1.39Å | |
| C2 | C7 | doub | 1.39Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C19 | doub | 1.38Å | 1.36Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| N3 | C22 | sing | 1.38Å | 1.34Å | |
| C17 | C22 | doub | 1.41Å | 1.44Å | Aromatic |
| C17 | C18 | sing | 1.42Å | 1.41Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | N2 | sing | 1.32Å | 1.33Å | Aromatic |
| C19 | C18 | sing | 1.40Å | 1.41Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C20 | doub | 1.41Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| N2 | C21 | doub | 1.33Å | 1.34Å | Aromatic |
| C20 | C21 | sing | 1.36Å | 1.36Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H7 | sing | 1.08Å | 1.08Å | |
| C19 | H8 | sing | 1.08Å | 1.08Å | |
| C20 | H9 | sing | 1.08Å | 1.08Å | |
| C21 | H10 | sing | 1.08Å | 1.08Å | |
| C23 | H11 | sing | 1.09Å | 1.10Å | |
| C23 | H12 | sing | 1.09Å | 1.10Å | |
| C23 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.08Å | 1.08Å | |
| C4 | H15 | sing | 1.08Å | 1.08Å | |
| C5 | H16 | sing | 1.08Å | 1.08Å | |
| C6 | H17 | sing | 1.08Å | 1.08Å | |
| C9 | H18 | sing | 1.08Å | 1.08Å | |
| N1 | H19 | sing | 0.97Å | 1.00Å | |
| N3 | H20 | sing | 0.97Å | 1.00Å | |
| N3 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C10 | C11 | 121.4° | 120.2° |
| C10 | C9 | C8 | 119.7° | 120.0° |
| C9 | C10 | H4 | 119.3° | 119.9° |
| C10 | C9 | H18 | 120.2° | 120.0° |
| C10 | C11 | C23 | 121.0° | 119.9° |
| C10 | C11 | C12 | 118.6° | 120.2° |
| C11 | C10 | H4 | 119.3° | 119.9° |
| C9 | C8 | N1 | 121.8° | 120.1° |
| C9 | C8 | C13 | 119.8° | 119.8° |
| C8 | C9 | H18 | 120.2° | 120.0° |
| C23 | C11 | C12 | 120.4° | 119.9° |
| C11 | C23 | H11 | 109.5° | 109.5° |
| C11 | C23 | H12 | 109.5° | 109.5° |
| C11 | C23 | H13 | 109.5° | 109.5° |
| C11 | C12 | C13 | 121.0° | 120.0° |
| C11 | C12 | H5 | 119.5° | 120.0° |
| N1 | C8 | C13 | 118.4° | 120.1° |
| C8 | N1 | S1 | 127.0° | 120.0° |
| C8 | N1 | H19 | 104.9° | 120.0° |
| C8 | C13 | C12 | 119.5° | 119.9° |
| C8 | C13 | O4 | 119.8° | 120.1° |
| N1 | S1 | O3 | 106.8° | 106.4° |
| N1 | S1 | O2 | 106.8° | 106.4° |
| N1 | S1 | C7 | 107.3° | 107.2° |
| S1 | N1 | H19 | 104.9° | 120.0° |
| C12 | C13 | O4 | 120.6° | 120.1° |
| C13 | C12 | H5 | 119.5° | 120.0° |
| C13 | O4 | C14 | 118.4° | 118.0° |
| C1 | O1 | C2 | 117.2° | 117.0° |
| O1 | C1 | H1 | 109.5° | 109.5° |
| O1 | C1 | H2 | 109.5° | 109.4° |
| O1 | C1 | H3 | 109.5° | 109.5° |
| O3 | S1 | O2 | 119.4° | 123.2° |
| O3 | S1 | C7 | 108.0° | 106.4° |
| O1 | C2 | C7 | 116.6° | 120.0° |
| O1 | C2 | C3 | 124.0° | 120.1° |
| O2 | S1 | C7 | 108.0° | 106.4° |
| S1 | C7 | C2 | 121.1° | 120.0° |
| S1 | C7 | C6 | 119.2° | 120.0° |
| C16 | C15 | C14 | 119.7° | 121.0° |
| C15 | C16 | C17 | 120.5° | 119.8° |
| C16 | C15 | H6 | 120.1° | 119.5° |
| C15 | C16 | H7 | 119.8° | 120.1° |
| C15 | C14 | O4 | 118.4° | 119.7° |
| C15 | C14 | C19 | 121.9° | 120.7° |
| C14 | C15 | H6 | 120.2° | 119.5° |
| C16 | C17 | C22 | 122.7° | 121.9° |
| C16 | C17 | C18 | 119.1° | 119.6° |
| C17 | C16 | H7 | 119.7° | 120.1° |
| O4 | C14 | C19 | 119.7° | 119.6° |
| C7 | C2 | C3 | 119.4° | 119.9° |
| C2 | C7 | C6 | 119.7° | 119.9° |
| C2 | C3 | C4 | 120.0° | 119.9° |
| C2 | C3 | H14 | 120.0° | 120.1° |
| C14 | C19 | C18 | 119.6° | 119.3° |
| C14 | C19 | H8 | 120.2° | 120.3° |
| C7 | C6 | C5 | 120.1° | 120.1° |
| C7 | C6 | H17 | 120.0° | 120.0° |
| N3 | C22 | C17 | 121.3° | 120.1° |
| N3 | C22 | N2 | 117.8° | 120.2° |
| C22 | N3 | H20 | 109.5° | 120.0° |
| C22 | N3 | H21 | 109.5° | 120.0° |
| C22 | C17 | C18 | 118.2° | 118.5° |
| C17 | C22 | N2 | 120.9° | 119.7° |
| C17 | C18 | C19 | 119.2° | 119.6° |
| C17 | C18 | C20 | 118.4° | 118.3° |
| C3 | C4 | C5 | 120.7° | 120.1° |
| C4 | C3 | H14 | 120.0° | 120.0° |
| C3 | C4 | H15 | 119.7° | 119.9° |
| C22 | N2 | C21 | 119.7° | 122.7° |
| C19 | C18 | C20 | 122.5° | 122.1° |
| C18 | C19 | H8 | 120.2° | 120.3° |
| C6 | C5 | C4 | 120.1° | 120.1° |
| C6 | C5 | H16 | 119.9° | 120.0° |
| C5 | C6 | H17 | 119.9° | 119.9° |
| C18 | C20 | C21 | 118.9° | 118.9° |
| C18 | C20 | H9 | 120.6° | 120.6° |
| C5 | C4 | H15 | 119.6° | 120.0° |
| C4 | C5 | H16 | 120.0° | 119.9° |
| N2 | C21 | C20 | 124.1° | 122.0° |
| N2 | C21 | H10 | 118.0° | 119.0° |
| C21 | C20 | H9 | 120.5° | 120.6° |
| C20 | C21 | H10 | 117.9° | 119.0° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H11 | C23 | H12 | 109.5° | 109.5° |
| H11 | C23 | H13 | 109.5° | 109.5° |
| H12 | C23 | H13 | 109.4° | 109.4° |
| H20 | N3 | H21 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C10 | C11 | H4 | 180.0° | 179.7° |
| C10 | C9 | C8 | H18 | 180.0° | 180.0° |
| C9 | C10 | C11 | C23 | 179.9° | 180.0° |
| C9 | C10 | C11 | C12 | 0.2° | 0.0° |
| C10 | C9 | C8 | N1 | 179.1° | 180.0° |
| C10 | C9 | C8 | C13 | 1.4° | 0.0° |
| C11 | C10 | C9 | C8 | 0.7° | 0.0° |
| C10 | C11 | C23 | C12 | 179.7° | 180.0° |
| C10 | C11 | C12 | C13 | 0.5° | 0.0° |
| C10 | C11 | C12 | H5 | 179.5° | 180.0° |
| C10 | C11 | C23 | H11 | 90.2° | 89.9° |
| C10 | C11 | C23 | H12 | 149.8° | 150.0° |
| C10 | C11 | C23 | H13 | 29.9° | 30.0° |
| C11 | C10 | C9 | H18 | 179.3° | 180.0° |
| C9 | C8 | N1 | C13 | 177.7° | 179.9° |
| C9 | C8 | N1 | S1 | 127.7° | 33.1° |
| C9 | C8 | C13 | C12 | 1.1° | 0.0° |
| C9 | C8 | C13 | O4 | 179.0° | 179.9° |
| C8 | C9 | C10 | H4 | 179.3° | 179.7° |
| C9 | C8 | N1 | H19 | 5.3° | 146.9° |
| C23 | C11 | C12 | C13 | 179.8° | 180.0° |
| C23 | C11 | C10 | H4 | 0.1° | 0.2° |
| C23 | C11 | C12 | H5 | 0.2° | 0.0° |
| C11 | C23 | H11 | H12 | 120.0° | 120.0° |
| C11 | C23 | H11 | H13 | 120.0° | 120.0° |
| C11 | C23 | H12 | H13 | 120.0° | 120.0° |
| C11 | C12 | C13 | C8 | 0.1° | 0.0° |
| C11 | C12 | C13 | H5 | 180.0° | 180.0° |
| C11 | C12 | C13 | O4 | 179.9° | 180.0° |
| C12 | C11 | C10 | H4 | 179.8° | 179.8° |
| C12 | C11 | C23 | H11 | 90.1° | 90.0° |
| C12 | C11 | C23 | H12 | 29.9° | 30.0° |
| C12 | C11 | C23 | H13 | 149.8° | 150.0° |
| C8 | N1 | S1 | H19 | 122.3° | 180.0° |
| N1 | C8 | C13 | C12 | 178.8° | 179.9° |
| N1 | C8 | C13 | O4 | 1.2° | 0.0° |
| C8 | N1 | S1 | O3 | 133.4° | 45.0° |
| C8 | N1 | S1 | O2 | 4.6° | 177.9° |
| C8 | N1 | S1 | C7 | 111.0° | 68.5° |
| N1 | C8 | C9 | H18 | 1.0° | 0.1° |
| C13 | C8 | N1 | S1 | 54.6° | 146.8° |
| C8 | C13 | C12 | O4 | 180.0° | 179.9° |
| C8 | C13 | O4 | C14 | 92.7° | 175.5° |
| C8 | C13 | C12 | H5 | 179.9° | 180.0° |
| C13 | C8 | C9 | H18 | 178.7° | 180.0° |
| C13 | C8 | N1 | H19 | 176.9° | 33.2° |
| N1 | S1 | O3 | O2 | 121.1° | 123.0° |
| N1 | S1 | O3 | C7 | 115.1° | 114.1° |
| N1 | S1 | O2 | C7 | 115.1° | 114.1° |
| N1 | S1 | C7 | C2 | 58.3° | 63.6° |
| N1 | S1 | C7 | C6 | 122.8° | 116.4° |
| C12 | C13 | O4 | C14 | 87.4° | 4.5° |
| C13 | O4 | C14 | C15 | 31.6° | 76.6° |
| C13 | O4 | C14 | C19 | 146.4° | 103.7° |
| O4 | C13 | C12 | H5 | 0.1° | 0.1° |
| C1 | O1 | C2 | C7 | 177.3° | 180.0° |
| C1 | O1 | C2 | C3 | 2.6° | 0.3° |
| O1 | C1 | H1 | H2 | 120.0° | 120.0° |
| O1 | C1 | H1 | H3 | 120.0° | 120.0° |
| O1 | C1 | H2 | H3 | 120.0° | 120.0° |
| O3 | S1 | O2 | C7 | 123.8° | 122.9° |
| O3 | S1 | C7 | C2 | 56.5° | 177.1° |
| O3 | S1 | C7 | C6 | 122.5° | 2.9° |
| O3 | S1 | N1 | H19 | 11.1° | 135.0° |
| O1 | C2 | C7 | S1 | 0.2° | 0.3° |
| O1 | C2 | C7 | C3 | 179.9° | 179.7° |
| O1 | C2 | C7 | C6 | 179.2° | 179.7° |
| O1 | C2 | C3 | C4 | 179.7° | 179.7° |
| C2 | O1 | C1 | H1 | 180.0° | 180.0° |
| C2 | O1 | C1 | H2 | 60.0° | 60.0° |
| C2 | O1 | C1 | H3 | 60.0° | 60.0° |
| O1 | C2 | C3 | H14 | 0.3° | 0.3° |
| O2 | S1 | C7 | C2 | 173.1° | 50.0° |
| O2 | S1 | C7 | C6 | 8.0° | 130.0° |
| O2 | S1 | N1 | H19 | 117.7° | 2.1° |
| S1 | C7 | C2 | C6 | 178.9° | 180.0° |
| S1 | C7 | C2 | C3 | 179.6° | 180.0° |
| S1 | C7 | C6 | C5 | 179.9° | 180.0° |
| S1 | C7 | C6 | H17 | 0.1° | 0.0° |
| C7 | S1 | N1 | H19 | 126.7° | 111.5° |
| C16 | C15 | C14 | H6 | 180.0° | 180.0° |
| C15 | C16 | C17 | H7 | 180.0° | 180.0° |
| C16 | C15 | C14 | O4 | 179.6° | 179.7° |
| C16 | C15 | C14 | C19 | 1.6° | 0.0° |
| C15 | C16 | C17 | C22 | 179.1° | 179.9° |
| C15 | C16 | C17 | C18 | 0.3° | 0.0° |
| C14 | C15 | C16 | C17 | 0.7° | 0.0° |
| C15 | C14 | O4 | C19 | 178.0° | 179.7° |
| C15 | C14 | C19 | C18 | 1.4° | 0.0° |
| C14 | C15 | C16 | H7 | 179.3° | 180.0° |
| C15 | C14 | C19 | H8 | 178.6° | 180.0° |
| C16 | C17 | C22 | N3 | 0.9° | 0.0° |
| C16 | C17 | C22 | C18 | 178.9° | 179.9° |
| C16 | C17 | C22 | N2 | 179.5° | 180.0° |
| C16 | C17 | C18 | C19 | 0.4° | 0.1° |
| C16 | C17 | C18 | C20 | 179.3° | 180.0° |
| C17 | C16 | C15 | H6 | 179.3° | 180.0° |
| O4 | C14 | C19 | C18 | 179.4° | 179.7° |
| O4 | C14 | C15 | H6 | 0.4° | 0.3° |
| O4 | C14 | C19 | H8 | 0.6° | 0.3° |
| C7 | C2 | C3 | C4 | 0.1° | 0.0° |
| C2 | C7 | C6 | C5 | 0.9° | 0.0° |
| C7 | C2 | C3 | H14 | 179.8° | 180.0° |
| C2 | C7 | C6 | H17 | 179.1° | 180.0° |
| C3 | C2 | C7 | C6 | 0.7° | 0.0° |
| C2 | C3 | C4 | H14 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C2 | C3 | C4 | H15 | 179.8° | 180.0° |
| C14 | C19 | C18 | C17 | 0.4° | 0.1° |
| C14 | C19 | C18 | H8 | 180.0° | 180.0° |
| C14 | C19 | C18 | C20 | 179.9° | 180.0° |
| C19 | C14 | C15 | H6 | 178.4° | 180.0° |
| C7 | C6 | C5 | H17 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 0.7° | 0.0° |
| C7 | C6 | C5 | H16 | 179.3° | 180.0° |
| N3 | C22 | C17 | N2 | 179.6° | 180.0° |
| N3 | C22 | C17 | C18 | 179.8° | 180.0° |
| N3 | C22 | N2 | C21 | 179.8° | 180.0° |
| C22 | N3 | H20 | H21 | 120.0° | 180.0° |
| C22 | C17 | C18 | C19 | 179.3° | 180.0° |
| C22 | C17 | C18 | C20 | 0.4° | 0.1° |
| C17 | C22 | N2 | C21 | 0.7° | 0.0° |
| C22 | C17 | C16 | H7 | 0.9° | 0.0° |
| C17 | C22 | N3 | H20 | 179.6° | 0.0° |
| C17 | C22 | N3 | H21 | 59.6° | 180.0° |
| C18 | C17 | C22 | N2 | 0.6° | 0.0° |
| C17 | C18 | C19 | C20 | 179.7° | 179.9° |
| C17 | C18 | C20 | C21 | 0.2° | 0.0° |
| C18 | C17 | C16 | H7 | 179.7° | 180.0° |
| C17 | C18 | C19 | H8 | 179.6° | 179.9° |
| C17 | C18 | C20 | H9 | 179.8° | 179.9° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C5 | H15 | 180.0° | 179.9° |
| C3 | C4 | C5 | H16 | 179.9° | 180.0° |
| C22 | N2 | C21 | C20 | 0.4° | 0.0° |
| C22 | N2 | C21 | H10 | 179.6° | 180.0° |
| N2 | C22 | N3 | H20 | 0.0° | 180.0° |
| N2 | C22 | N3 | H21 | 120.0° | 0.0° |
| C19 | C18 | C20 | C21 | 179.5° | 180.0° |
| C19 | C18 | C20 | H9 | 0.5° | 0.0° |
| C6 | C5 | C4 | H16 | 180.0° | 180.0° |
| C6 | C5 | C4 | H15 | 179.9° | 180.0° |
| C18 | C20 | C21 | N2 | 0.2° | 0.0° |
| C18 | C20 | C21 | H9 | 180.0° | 180.0° |
| C20 | C18 | C19 | H8 | 0.1° | 0.0° |
| C18 | C20 | C21 | H10 | 179.8° | 180.0° |
| C5 | C4 | C3 | H14 | 179.9° | 180.0° |
| C4 | C5 | C6 | H17 | 179.3° | 180.0° |
| N2 | C21 | C20 | H10 | 180.0° | 179.9° |
| N2 | C21 | C20 | H9 | 179.8° | 180.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C10 | C9 | H18 | 0.7° | 0.3° |
| H6 | C15 | C16 | H7 | 0.7° | 0.0° |
| H9 | C20 | C21 | H10 | 0.2° | 0.1° |
| H11 | C23 | H12 | H13 | 120.0° | 120.0° |
| H14 | C3 | C4 | H15 | 0.1° | 0.0° |
| H15 | C4 | C5 | H16 | 0.1° | 0.0° |
| H16 | C5 | C6 | H17 | 0.7° | 0.0° |
