U8Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C4 | sing | 1.38Å | 1.35Å | |
| C4 | N1 | doub | 1.33Å | 1.35Å | Aromatic |
| C4 | N3 | sing | 1.32Å | 1.35Å | Aromatic |
| N1 | C3 | sing | 1.32Å | 1.35Å | Aromatic |
| N3 | C5 | doub | 1.33Å | 1.35Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.50Å | |
| C3 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.53Å | 1.50Å | |
| C5 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C5 | N4 | sing | 1.39Å | 1.34Å | |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| O1 | C18 | doub | 1.21Å | 1.27Å | |
| O2 | C18 | sing | 1.35Å | 1.27Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C18 | C17 | sing | 1.48Å | 1.51Å | |
| C17 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| C20 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.48Å | 1.49Å | |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| C20 | H17 | sing | 1.08Å | 1.08Å | |
| N4 | H18 | sing | 0.97Å | 1.00Å | |
| N4 | H19 | sing | 0.97Å | 1.00Å | |
| O2 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C4 | N1 | 117.2° | 119.2° |
| N2 | C4 | N3 | 116.7° | 119.2° |
| C4 | N2 | H7 | 109.5° | 120.1° |
| C4 | N2 | H8 | 109.5° | 120.0° |
| N1 | C4 | N3 | 126.1° | 121.6° |
| C4 | N1 | C3 | 117.0° | 121.0° |
| C4 | N3 | C5 | 116.9° | 120.6° |
| N1 | C3 | C2 | 116.8° | 120.3° |
| N1 | C3 | C6 | 121.3° | 119.3° |
| N3 | C5 | C6 | 120.8° | 119.1° |
| N3 | C5 | N4 | 116.3° | 120.5° |
| C2 | C3 | C6 | 121.9° | 120.4° |
| C3 | C2 | C1 | 109.9° | 109.5° |
| C3 | C2 | H15 | 109.4° | 109.5° |
| C3 | C2 | H16 | 109.4° | 109.5° |
| C3 | C6 | C5 | 117.8° | 118.5° |
| C3 | C6 | C7 | 117.6° | 120.7° |
| C2 | C1 | H9 | 109.5° | 109.5° |
| C2 | C1 | H10 | 109.5° | 109.5° |
| C2 | C1 | H11 | 109.4° | 109.5° |
| C1 | C2 | H15 | 109.4° | 109.5° |
| C1 | C2 | H16 | 109.4° | 109.5° |
| C6 | C5 | N4 | 122.9° | 120.5° |
| C5 | C6 | C7 | 124.5° | 120.8° |
| C5 | N4 | H18 | 109.5° | 120.0° |
| C5 | N4 | H19 | 109.5° | 120.0° |
| C6 | C7 | C8 | 116.0° | 109.5° |
| C6 | C7 | H3 | 107.8° | 109.4° |
| C6 | C7 | H4 | 107.8° | 109.4° |
| O1 | C18 | O2 | 123.8° | 120.0° |
| O1 | C18 | C17 | 117.5° | 120.0° |
| O2 | C18 | C17 | 118.7° | 120.0° |
| C18 | O2 | H20 | 109.5° | 117.0° |
| C7 | C8 | C20 | 120.8° | 119.9° |
| C7 | C8 | C9 | 120.0° | 119.9° |
| C8 | C7 | H3 | 107.8° | 109.5° |
| C8 | C7 | H4 | 107.9° | 109.5° |
| C18 | C17 | C19 | 119.7° | 120.1° |
| C18 | C17 | C16 | 121.0° | 120.1° |
| C19 | C17 | C16 | 119.3° | 119.9° |
| C17 | C19 | C13 | 121.5° | 119.7° |
| C17 | C19 | H14 | 119.2° | 120.2° |
| C17 | C16 | C15 | 120.1° | 120.1° |
| C17 | C16 | H13 | 119.9° | 120.0° |
| C8 | C20 | C12 | 121.2° | 119.9° |
| C20 | C8 | C9 | 119.2° | 120.1° |
| C8 | C20 | H17 | 119.4° | 120.1° |
| C20 | C12 | C13 | 121.9° | 120.1° |
| C20 | C12 | C11 | 117.5° | 119.7° |
| C12 | C20 | H17 | 119.4° | 120.0° |
| C19 | C13 | C12 | 120.3° | 120.0° |
| C19 | C13 | C14 | 117.8° | 119.9° |
| C13 | C19 | H14 | 119.3° | 120.1° |
| C8 | C9 | C10 | 120.2° | 120.2° |
| C8 | C9 | H5 | 119.9° | 119.8° |
| C16 | C15 | C14 | 120.1° | 120.3° |
| C16 | C15 | H12 | 120.0° | 119.9° |
| C15 | C16 | H13 | 119.9° | 119.9° |
| C12 | C13 | C14 | 121.6° | 120.1° |
| C13 | C12 | C11 | 120.2° | 120.1° |
| C13 | C14 | C15 | 121.0° | 120.2° |
| C13 | C14 | H1 | 119.5° | 119.9° |
| C15 | C14 | H1 | 119.5° | 119.9° |
| C14 | C15 | H12 | 119.9° | 119.9° |
| C12 | C11 | C10 | 121.8° | 119.9° |
| C12 | C11 | H2 | 119.1° | 120.0° |
| C9 | C10 | C11 | 119.8° | 120.1° |
| C10 | C9 | H5 | 119.9° | 119.9° |
| C9 | C10 | H6 | 120.1° | 119.9° |
| C10 | C11 | H2 | 119.1° | 120.1° |
| C11 | C10 | H6 | 120.1° | 119.9° |
| H3 | C7 | H4 | 109.5° | 109.5° |
| H7 | N2 | H8 | 109.5° | 119.9° |
| H9 | C1 | H10 | 109.5° | 109.5° |
| H9 | C1 | H11 | 109.4° | 109.5° |
| H10 | C1 | H11 | 109.5° | 109.5° |
| H15 | C2 | H16 | 109.4° | 109.5° |
| H18 | N4 | H19 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C4 | N1 | N3 | 180.0° | 179.7° |
| N2 | C4 | N1 | C3 | 179.7° | 179.7° |
| N2 | C4 | N3 | C5 | 179.8° | 179.7° |
| C4 | N2 | H7 | H8 | 120.0° | 180.0° |
| N1 | C4 | N3 | C5 | 0.3° | 0.0° |
| C4 | N1 | C3 | C2 | 179.9° | 180.0° |
| C4 | N1 | C3 | C6 | 0.0° | 0.0° |
| N1 | C4 | N2 | H7 | 0.0° | 0.0° |
| N1 | C4 | N2 | H8 | 120.0° | 180.0° |
| N3 | C4 | N1 | C3 | 0.3° | 0.0° |
| C4 | N3 | C5 | C6 | 1.1° | 0.0° |
| C4 | N3 | C5 | N4 | 179.8° | 180.0° |
| N3 | C4 | N2 | H7 | 180.0° | 179.7° |
| N3 | C4 | N2 | H8 | 60.0° | 0.3° |
| N1 | C3 | C2 | C6 | 180.0° | 180.0° |
| N1 | C3 | C2 | C1 | 77.8° | 93.1° |
| N1 | C3 | C6 | C5 | 0.9° | 0.0° |
| N1 | C3 | C6 | C7 | 177.9° | 180.0° |
| N1 | C3 | C2 | H15 | 42.3° | 146.9° |
| N1 | C3 | C2 | H16 | 162.1° | 26.9° |
| N3 | C5 | C6 | C3 | 1.4° | 0.0° |
| N3 | C5 | C6 | N4 | 178.6° | 180.0° |
| N3 | C5 | C6 | C7 | 178.2° | 180.0° |
| N3 | C5 | N4 | H18 | 0.0° | 180.0° |
| N3 | C5 | N4 | H19 | 120.0° | 0.0° |
| C3 | C2 | C1 | H15 | 120.1° | 120.0° |
| C3 | C2 | C1 | H16 | 120.1° | 120.0° |
| C2 | C3 | C6 | C5 | 179.1° | 180.0° |
| C2 | C3 | C6 | C7 | 2.1° | 0.0° |
| C3 | C2 | C1 | H9 | 180.0° | 180.0° |
| C3 | C2 | C1 | H10 | 60.0° | 60.0° |
| C3 | C2 | C1 | H11 | 60.0° | 60.0° |
| C3 | C2 | H15 | H16 | 119.8° | 120.0° |
| C6 | C3 | C2 | C1 | 102.2° | 86.8° |
| C3 | C6 | C5 | C7 | 176.8° | 180.0° |
| C3 | C6 | C5 | N4 | 180.0° | 180.0° |
| C3 | C6 | C7 | C8 | 99.4° | 93.2° |
| C3 | C6 | C7 | H3 | 139.6° | 26.8° |
| C3 | C6 | C7 | H4 | 21.5° | 146.8° |
| C6 | C3 | C2 | H15 | 137.7° | 33.2° |
| C6 | C3 | C2 | H16 | 17.9° | 153.2° |
| C2 | C1 | H9 | H10 | 120.0° | 120.0° |
| C2 | C1 | H9 | H11 | 120.0° | 120.0° |
| C2 | C1 | H10 | H11 | 120.0° | 120.0° |
| C1 | C2 | H15 | H16 | 119.8° | 120.0° |
| C5 | C6 | C7 | C8 | 83.8° | 86.8° |
| C5 | C6 | C7 | H3 | 37.1° | 153.1° |
| C5 | C6 | C7 | H4 | 155.2° | 33.1° |
| C6 | C5 | N4 | H18 | 178.6° | 0.0° |
| C6 | C5 | N4 | H19 | 61.4° | 180.0° |
| N4 | C5 | C6 | C7 | 3.2° | 0.0° |
| C5 | N4 | H18 | H19 | 120.0° | 179.9° |
| C6 | C7 | C8 | H3 | 120.9° | 120.0° |
| C6 | C7 | C8 | H4 | 120.9° | 119.9° |
| C6 | C7 | C8 | C20 | 86.3° | 84.0° |
| C6 | C7 | C8 | C9 | 94.3° | 96.4° |
| C6 | C7 | H3 | H4 | 117.0° | 119.9° |
| O1 | C18 | O2 | C17 | 178.8° | 180.0° |
| O1 | C18 | C17 | C19 | 5.6° | 0.0° |
| O1 | C18 | C17 | C16 | 175.2° | 179.7° |
| O1 | C18 | O2 | H20 | 0.0° | 0.1° |
| O2 | C18 | C17 | C19 | 175.6° | 180.0° |
| O2 | C18 | C17 | C16 | 3.7° | 0.2° |
| C7 | C8 | C20 | C9 | 179.4° | 179.6° |
| C7 | C8 | C20 | C12 | 178.4° | 179.7° |
| C7 | C8 | C9 | C10 | 179.6° | 180.0° |
| C8 | C7 | H3 | H4 | 117.1° | 120.0° |
| C7 | C8 | C9 | H5 | 0.4° | 0.1° |
| C7 | C8 | C20 | H17 | 1.7° | 0.4° |
| C18 | C17 | C19 | C16 | 179.3° | 179.8° |
| C18 | C17 | C19 | C13 | 179.1° | 180.0° |
| C18 | C17 | C16 | C15 | 179.0° | 180.0° |
| C18 | C17 | C16 | H13 | 1.0° | 0.0° |
| C18 | C17 | C19 | H14 | 1.0° | 0.2° |
| C17 | C18 | O2 | H20 | 178.8° | 180.0° |
| C17 | C19 | C13 | H14 | 180.0° | 179.7° |
| C19 | C17 | C16 | C15 | 1.7° | 0.2° |
| C17 | C19 | C13 | C12 | 177.7° | 180.0° |
| C17 | C19 | C13 | C14 | 4.0° | 0.0° |
| C19 | C17 | C16 | H13 | 178.3° | 179.7° |
| C16 | C17 | C19 | C13 | 0.2° | 0.2° |
| C17 | C16 | C15 | H13 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 0.2° | 0.0° |
| C17 | C16 | C15 | H12 | 179.8° | 180.0° |
| C16 | C17 | C19 | H14 | 179.8° | 180.0° |
| C8 | C20 | C12 | H17 | 180.0° | 179.9° |
| C8 | C20 | C12 | C13 | 177.3° | 180.0° |
| C8 | C20 | C12 | C11 | 4.9° | 0.1° |
| C20 | C8 | C9 | C10 | 1.0° | 0.5° |
| C20 | C8 | C7 | H3 | 152.8° | 156.0° |
| C20 | C8 | C7 | H4 | 34.7° | 35.9° |
| C20 | C8 | C9 | H5 | 179.0° | 179.5° |
| C20 | C12 | C13 | C19 | 117.2° | 180.0° |
| C12 | C20 | C8 | C9 | 1.1° | 0.1° |
| C20 | C12 | C13 | C11 | 172.2° | 179.9° |
| C20 | C12 | C13 | C14 | 56.3° | 0.1° |
| C20 | C12 | C11 | C10 | 7.0° | 0.0° |
| C20 | C12 | C11 | H2 | 173.0° | 179.7° |
| C19 | C13 | C12 | C14 | 173.5° | 180.0° |
| C19 | C13 | C14 | C15 | 5.9° | 0.3° |
| C19 | C13 | C12 | C11 | 54.9° | 0.1° |
| C19 | C13 | C14 | H1 | 174.1° | 180.0° |
| C8 | C9 | C10 | H5 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 1.0° | 0.5° |
| C9 | C8 | C7 | H3 | 26.6° | 23.6° |
| C9 | C8 | C7 | H4 | 144.7° | 143.7° |
| C8 | C9 | C10 | H6 | 178.9° | 179.6° |
| C9 | C8 | C20 | H17 | 178.9° | 180.0° |
| C16 | C15 | C14 | C13 | 4.1° | 0.3° |
| C16 | C15 | C14 | H12 | 180.0° | 180.0° |
| C16 | C15 | C14 | H1 | 175.9° | 180.0° |
| C12 | C13 | C14 | C15 | 179.6° | 179.7° |
| C13 | C12 | C11 | C10 | 179.5° | 180.0° |
| C12 | C13 | C14 | H1 | 0.4° | 0.0° |
| C13 | C12 | C11 | H2 | 0.5° | 0.3° |
| C12 | C13 | C19 | H14 | 2.2° | 0.3° |
| C13 | C12 | C20 | H17 | 2.7° | 0.2° |
| C13 | C14 | C15 | H1 | 180.0° | 179.7° |
| C14 | C13 | C12 | C11 | 131.5° | 180.0° |
| C13 | C14 | C15 | H12 | 175.9° | 179.7° |
| C14 | C13 | C19 | H14 | 176.0° | 179.7° |
| C14 | C15 | C16 | H13 | 179.8° | 180.0° |
| C12 | C11 | C10 | C9 | 5.2° | 0.3° |
| C12 | C11 | C10 | H2 | 180.0° | 179.7° |
| C12 | C11 | C10 | H6 | 174.8° | 179.8° |
| C11 | C12 | C20 | H17 | 175.0° | 179.7° |
| C9 | C10 | C11 | H6 | 180.0° | 179.9° |
| C9 | C10 | C11 | H2 | 174.8° | 180.0° |
| C11 | C10 | C9 | H5 | 179.0° | 179.4° |
| H1 | C14 | C15 | H12 | 4.1° | 0.0° |
| H2 | C11 | C10 | H6 | 5.2° | 0.1° |
| H5 | C9 | C10 | H6 | 1.0° | 0.5° |
| H9 | C1 | H10 | H11 | 120.0° | 120.0° |
| H9 | C1 | C2 | H15 | 59.9° | 60.0° |
| H9 | C1 | C2 | H16 | 59.9° | 60.0° |
| H10 | C1 | C2 | H15 | 179.9° | 180.0° |
| H10 | C1 | C2 | H16 | 60.1° | 60.0° |
| H11 | C1 | C2 | H15 | 60.1° | 60.0° |
| H11 | C1 | C2 | H16 | 179.9° | 180.0° |
| H12 | C15 | C16 | H13 | 0.2° | 0.0° |
