H6U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C24 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| O18 | C17 | sing | 1.43Å | 1.39Å | |
| C22 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C17 | sing | 1.51Å | 1.53Å | |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.53Å | 1.51Å | |
| C21 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | N15 | sing | 1.47Å | 1.46Å | |
| N15 | C14 | sing | 1.47Å | 1.44Å | |
| C14 | C13 | sing | 1.53Å | 1.52Å | |
| C13 | C12 | sing | 1.51Å | 1.53Å | |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C09 | doub | 1.39Å | 1.39Å | Aromatic |
| C26 | C09 | sing | 1.39Å | 1.38Å | Aromatic |
| C09 | N08 | sing | 1.40Å | 1.47Å | |
| N08 | C06 | sing | 1.35Å | 1.46Å | |
| O07 | C06 | doub | 1.21Å | 1.19Å | |
| C06 | C05 | sing | 1.51Å | 1.54Å | |
| C05 | C04 | sing | 1.51Å | 1.52Å | |
| N03 | C04 | sing | 1.32Å | 1.46Å | Aromatic |
| N03 | C02 | doub | 1.30Å | 1.38Å | Aromatic |
| C04 | C27 | doub | 1.33Å | 1.41Å | Aromatic |
| N01 | C02 | sing | 1.39Å | 1.44Å | |
| C02 | S28 | sing | 1.71Å | 1.62Å | Aromatic |
| C27 | S28 | sing | 1.76Å | 1.59Å | Aromatic |
| C05 | H1 | sing | 1.09Å | 1.10Å | |
| C05 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.08Å | 1.08Å | |
| C21 | H13 | sing | 1.08Å | 1.08Å | |
| C22 | H14 | sing | 1.08Å | 1.08Å | |
| C23 | H15 | sing | 1.08Å | 1.08Å | |
| C24 | H16 | sing | 1.08Å | 1.08Å | |
| C25 | H17 | sing | 1.08Å | 1.08Å | |
| C26 | H18 | sing | 1.08Å | 1.08Å | |
| C27 | H19 | sing | 1.08Å | 1.08Å | |
| N01 | H20 | sing | 0.97Å | 1.00Å | |
| N01 | H21 | sing | 0.97Å | 1.00Å | |
| N08 | H22 | sing | 0.97Å | 1.00Å | |
| N15 | H23 | sing | 1.01Å | 1.00Å | |
| O18 | H25 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C24 | C23 | C22 | 120.1° | 120.0° |
| C23 | C24 | C19 | 119.9° | 120.0° |
| C24 | C23 | H15 | 120.0° | 120.0° |
| C23 | C24 | H16 | 120.1° | 120.0° |
| C23 | C22 | C21 | 120.0° | 120.0° |
| C23 | C22 | H14 | 120.0° | 120.0° |
| C22 | C23 | H15 | 119.9° | 120.0° |
| C24 | C19 | C17 | 119.6° | 120.0° |
| C24 | C19 | C20 | 120.2° | 120.0° |
| C19 | C24 | H16 | 120.1° | 119.9° |
| O18 | C17 | C19 | 108.1° | 109.4° |
| O18 | C17 | C16 | 110.1° | 109.5° |
| O18 | C17 | H11 | 111.1° | 109.5° |
| C17 | O18 | H25 | 109.5° | 114.0° |
| C22 | C21 | C20 | 119.9° | 120.0° |
| C22 | C21 | H13 | 120.0° | 119.9° |
| C21 | C22 | H14 | 120.0° | 120.0° |
| C17 | C19 | C20 | 120.2° | 120.0° |
| C19 | C17 | C16 | 109.2° | 109.5° |
| C19 | C17 | H11 | 109.1° | 109.5° |
| C19 | C20 | C21 | 119.9° | 120.0° |
| C19 | C20 | H12 | 120.1° | 119.9° |
| C17 | C16 | N15 | 111.6° | 109.4° |
| C17 | C16 | H9 | 108.9° | 109.4° |
| C17 | C16 | H10 | 108.9° | 109.5° |
| C16 | C17 | H11 | 109.3° | 109.5° |
| C21 | C20 | H12 | 120.1° | 120.0° |
| C20 | C21 | H13 | 120.1° | 120.0° |
| C16 | N15 | C14 | 108.0° | 111.0° |
| N15 | C16 | H9 | 108.9° | 109.5° |
| N15 | C16 | H10 | 108.9° | 109.5° |
| C16 | N15 | H23 | 109.8° | 111.0° |
| N15 | C14 | C13 | 111.2° | 109.5° |
| N15 | C14 | H7 | 109.1° | 109.5° |
| N15 | C14 | H8 | 109.0° | 109.5° |
| C14 | N15 | H23 | 109.8° | 111.0° |
| C14 | C13 | C12 | 111.4° | 109.5° |
| C14 | C13 | H5 | 109.0° | 109.5° |
| C14 | C13 | H6 | 109.0° | 109.5° |
| C13 | C14 | H7 | 109.0° | 109.5° |
| C13 | C14 | H8 | 109.1° | 109.5° |
| C13 | C12 | C11 | 120.3° | 119.9° |
| C13 | C12 | C25 | 119.8° | 120.0° |
| C12 | C13 | H5 | 109.0° | 109.5° |
| C12 | C13 | H6 | 109.0° | 109.5° |
| C11 | C12 | C25 | 119.9° | 120.1° |
| C12 | C11 | C10 | 120.1° | 120.1° |
| C12 | C11 | H4 | 119.9° | 120.0° |
| C12 | C25 | C26 | 120.0° | 120.1° |
| C12 | C25 | H17 | 120.0° | 119.9° |
| C11 | C10 | C09 | 120.0° | 119.9° |
| C11 | C10 | H3 | 120.0° | 120.0° |
| C10 | C11 | H4 | 119.9° | 119.9° |
| C25 | C26 | C09 | 120.0° | 119.9° |
| C26 | C25 | H17 | 120.0° | 119.9° |
| C25 | C26 | H18 | 120.0° | 120.1° |
| C10 | C09 | C26 | 119.9° | 119.9° |
| C10 | C09 | N08 | 120.3° | 120.1° |
| C09 | C10 | H3 | 120.0° | 120.1° |
| C26 | C09 | N08 | 119.8° | 120.0° |
| C09 | C26 | H18 | 120.0° | 120.1° |
| C09 | N08 | C06 | 122.2° | 120.0° |
| C09 | N08 | H22 | 118.9° | 120.0° |
| N08 | C06 | O07 | 120.7° | 120.0° |
| N08 | C06 | C05 | 119.3° | 120.0° |
| C06 | N08 | H22 | 118.9° | 120.0° |
| O07 | C06 | C05 | 120.1° | 120.0° |
| C06 | C05 | C04 | 114.2° | 109.5° |
| C06 | C05 | H1 | 108.3° | 109.5° |
| C06 | C05 | H2 | 108.3° | 109.5° |
| C05 | C04 | N03 | 125.6° | 122.7° |
| C05 | C04 | C27 | 124.6° | 122.7° |
| C04 | C05 | H1 | 108.3° | 109.5° |
| C04 | C05 | H2 | 108.2° | 109.4° |
| C04 | N03 | C02 | 111.0° | 116.9° |
| N03 | C04 | C27 | 109.8° | 114.6° |
| N03 | C02 | N01 | 125.2° | 124.9° |
| N03 | C02 | S28 | 110.0° | 110.1° |
| C04 | C27 | S28 | 110.2° | 108.1° |
| C04 | C27 | H19 | 124.9° | 125.9° |
| N01 | C02 | S28 | 124.8° | 125.0° |
| C02 | N01 | H20 | 109.5° | 119.9° |
| C02 | N01 | H21 | 109.5° | 120.0° |
| C02 | S28 | C27 | 98.9° | 90.4° |
| S28 | C27 | H19 | 124.9° | 126.0° |
| H1 | C05 | H2 | 109.5° | 109.5° |
| H5 | C13 | H6 | 109.5° | 109.5° |
| H7 | C14 | H8 | 109.4° | 109.4° |
| H9 | C16 | H10 | 109.5° | 109.4° |
| H20 | N01 | H21 | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C24 | C23 | C22 | H15 | 180.0° | 179.4° |
| C23 | C24 | C19 | H16 | 180.0° | 179.5° |
| C24 | C23 | C22 | C21 | 0.1° | 0.3° |
| C23 | C24 | C19 | C17 | 179.9° | 179.7° |
| C23 | C24 | C19 | C20 | 0.2° | 0.6° |
| C24 | C23 | C22 | H14 | 179.9° | 179.7° |
| C22 | C23 | C24 | C19 | 0.2° | 0.6° |
| C23 | C22 | C21 | H14 | 180.0° | 179.9° |
| C23 | C22 | C21 | C20 | 0.0° | 0.0° |
| C23 | C22 | C21 | H13 | 180.0° | 179.9° |
| C22 | C23 | C24 | H16 | 179.8° | 179.9° |
| C24 | C19 | C17 | O18 | 28.1° | 35.3° |
| C24 | C19 | C17 | C20 | 179.9° | 179.8° |
| C24 | C19 | C17 | C16 | 147.9° | 84.8° |
| C24 | C19 | C20 | C21 | 0.1° | 0.3° |
| C24 | C19 | C17 | H11 | 92.7° | 155.2° |
| C24 | C19 | C20 | H12 | 179.9° | 179.7° |
| C19 | C24 | C23 | H15 | 179.8° | 180.0° |
| O18 | C17 | C19 | C16 | 119.7° | 120.0° |
| O18 | C17 | C19 | H11 | 120.8° | 120.0° |
| O18 | C17 | C19 | C20 | 151.7° | 145.0° |
| O18 | C17 | C16 | H11 | 122.3° | 120.0° |
| O18 | C17 | C16 | N15 | 69.8° | 60.0° |
| O18 | C17 | C16 | H9 | 50.5° | 60.0° |
| O18 | C17 | C16 | H10 | 169.8° | 179.9° |
| C22 | C21 | C20 | C19 | 0.0° | 0.0° |
| C22 | C21 | C20 | H13 | 180.0° | 180.0° |
| C22 | C21 | C20 | H12 | 180.0° | 180.0° |
| C21 | C22 | C23 | H15 | 179.9° | 179.7° |
| C19 | C17 | C16 | H11 | 119.3° | 120.0° |
| C17 | C19 | C20 | C21 | 180.0° | 180.0° |
| C19 | C17 | C16 | N15 | 171.7° | 180.0° |
| C19 | C17 | C16 | H9 | 68.0° | 60.0° |
| C19 | C17 | C16 | H10 | 51.3° | 59.9° |
| C17 | C19 | C20 | H12 | 0.0° | 0.0° |
| C17 | C19 | C24 | H16 | 0.0° | 0.2° |
| C19 | C17 | O18 | H25 | 180.0° | 60.0° |
| C20 | C19 | C17 | C16 | 32.0° | 95.0° |
| C19 | C20 | C21 | H12 | 180.0° | 180.0° |
| C20 | C19 | C17 | H11 | 87.4° | 25.0° |
| C19 | C20 | C21 | H13 | 180.0° | 180.0° |
| C20 | C19 | C24 | H16 | 179.8° | 180.0° |
| C17 | C16 | N15 | H9 | 120.3° | 119.9° |
| C17 | C16 | N15 | H10 | 120.3° | 120.0° |
| C17 | C16 | N15 | C14 | 167.3° | 180.0° |
| C17 | C16 | H9 | H10 | 119.0° | 120.0° |
| C17 | C16 | N15 | H23 | 72.9° | 56.1° |
| C16 | C17 | O18 | H25 | 60.8° | 60.0° |
| C20 | C21 | C22 | H14 | 180.0° | 180.0° |
| C16 | N15 | C14 | H23 | 119.8° | 124.0° |
| C16 | N15 | C14 | C13 | 173.7° | 180.0° |
| C16 | N15 | C14 | H7 | 66.1° | 60.0° |
| C16 | N15 | C14 | H8 | 53.4° | 60.0° |
| N15 | C16 | H9 | H10 | 119.0° | 120.1° |
| N15 | C16 | C17 | H11 | 52.4° | 60.0° |
| N15 | C14 | C13 | H7 | 120.3° | 120.0° |
| N15 | C14 | C13 | H8 | 120.3° | 120.0° |
| N15 | C14 | C13 | C12 | 143.0° | 180.0° |
| N15 | C14 | C13 | H5 | 22.7° | 60.0° |
| N15 | C14 | C13 | H6 | 96.7° | 60.0° |
| N15 | C14 | H7 | H8 | 119.2° | 120.0° |
| C14 | N15 | C16 | H9 | 47.0° | 60.0° |
| C14 | N15 | C16 | H10 | 72.4° | 60.0° |
| C14 | C13 | C12 | H5 | 120.3° | 120.0° |
| C14 | C13 | C12 | H6 | 120.3° | 120.0° |
| C14 | C13 | C12 | C11 | 73.3° | 90.0° |
| C14 | C13 | C12 | C25 | 106.6° | 89.9° |
| C14 | C13 | H5 | H6 | 119.2° | 120.0° |
| C13 | C14 | H7 | H8 | 119.2° | 120.0° |
| C13 | C14 | N15 | H23 | 53.9° | 56.0° |
| C13 | C12 | C11 | C25 | 179.9° | 179.9° |
| C13 | C12 | C11 | C10 | 179.9° | 180.0° |
| C13 | C12 | C25 | C26 | 179.9° | 179.7° |
| C13 | C12 | C11 | H4 | 0.1° | 0.1° |
| C12 | C13 | H5 | H6 | 119.1° | 120.0° |
| C12 | C13 | C14 | H7 | 96.7° | 60.0° |
| C12 | C13 | C14 | H8 | 22.7° | 60.0° |
| C13 | C12 | C25 | H17 | 0.1° | 0.1° |
| C12 | C11 | C10 | H4 | 180.0° | 179.9° |
| C11 | C12 | C25 | C26 | 0.1° | 0.2° |
| C12 | C11 | C10 | C09 | 0.2° | 0.1° |
| C12 | C11 | C10 | H3 | 179.8° | 179.9° |
| C11 | C12 | C13 | H5 | 166.4° | 150.0° |
| C11 | C12 | C13 | H6 | 47.0° | 30.0° |
| C11 | C12 | C25 | H17 | 180.0° | 180.0° |
| C25 | C12 | C11 | C10 | 0.2° | 0.1° |
| C12 | C25 | C26 | H17 | 180.0° | 179.8° |
| C12 | C25 | C26 | C09 | 0.1° | 0.5° |
| C25 | C12 | C11 | H4 | 179.8° | 180.0° |
| C25 | C12 | C13 | H5 | 13.7° | 30.1° |
| C25 | C12 | C13 | H6 | 133.1° | 150.1° |
| C12 | C25 | C26 | H18 | 179.9° | 180.0° |
| C11 | C10 | C09 | H3 | 180.0° | 180.0° |
| C11 | C10 | C09 | C26 | 0.0° | 0.2° |
| C11 | C10 | C09 | N08 | 179.4° | 180.0° |
| C25 | C26 | C09 | C10 | 0.1° | 0.6° |
| C25 | C26 | C09 | H18 | 180.0° | 179.4° |
| C25 | C26 | C09 | N08 | 179.5° | 179.7° |
| C10 | C09 | C26 | N08 | 179.4° | 179.7° |
| C10 | C09 | N08 | C06 | 103.8° | 35.1° |
| C09 | C10 | C11 | H4 | 179.8° | 180.0° |
| C10 | C09 | C26 | H18 | 179.9° | 180.0° |
| C10 | C09 | N08 | H22 | 76.2° | 144.9° |
| C26 | C09 | N08 | C06 | 76.8° | 145.2° |
| C26 | C09 | C10 | H3 | 180.0° | 179.8° |
| C09 | C26 | C25 | H17 | 179.8° | 179.7° |
| C26 | C09 | N08 | H22 | 103.2° | 34.8° |
| C09 | N08 | C06 | H22 | 180.0° | 180.0° |
| C09 | N08 | C06 | O07 | 0.2° | 4.6° |
| C09 | N08 | C06 | C05 | 179.9° | 175.4° |
| N08 | C09 | C10 | H3 | 0.6° | 0.0° |
| N08 | C09 | C26 | H18 | 0.5° | 0.3° |
| N08 | C06 | O07 | C05 | 179.8° | 180.0° |
| N08 | C06 | C05 | C04 | 32.3° | 180.0° |
| N08 | C06 | C05 | H1 | 153.0° | 60.0° |
| N08 | C06 | C05 | H2 | 88.4° | 60.0° |
| O07 | C06 | C05 | C04 | 147.9° | 0.0° |
| O07 | C06 | C05 | H1 | 27.2° | 120.0° |
| O07 | C06 | C05 | H2 | 91.5° | 120.0° |
| O07 | C06 | N08 | H22 | 179.7° | 175.4° |
| C06 | C05 | C04 | H1 | 120.7° | 120.1° |
| C06 | C05 | C04 | H2 | 120.7° | 120.0° |
| C06 | C05 | C04 | N03 | 57.4° | 54.4° |
| C06 | C05 | C04 | C27 | 123.7° | 124.9° |
| C06 | C05 | H1 | H2 | 117.8° | 120.0° |
| C05 | C06 | N08 | H22 | 0.1° | 4.6° |
| C05 | C04 | N03 | C27 | 179.1° | 179.4° |
| C05 | C04 | N03 | C02 | 179.5° | 179.8° |
| C05 | C04 | C27 | S28 | 179.5° | 180.0° |
| C04 | C05 | H1 | H2 | 117.8° | 119.9° |
| C05 | C04 | C27 | H19 | 0.6° | 0.0° |
| C04 | N03 | C02 | N01 | 179.8° | 179.7° |
| C04 | N03 | C02 | S28 | 0.2° | 0.0° |
| N03 | C04 | C27 | S28 | 0.4° | 0.6° |
| N03 | C04 | C05 | H1 | 178.1° | 65.7° |
| N03 | C04 | C05 | H2 | 63.3° | 174.4° |
| N03 | C04 | C27 | H19 | 179.6° | 179.4° |
| C02 | N03 | C04 | C27 | 0.4° | 0.5° |
| N03 | C02 | N01 | S28 | 180.0° | 179.7° |
| N03 | C02 | S28 | C27 | 0.0° | 0.3° |
| N03 | C02 | N01 | H20 | 0.0° | 179.7° |
| N03 | C02 | N01 | H21 | 120.0° | 0.2° |
| C04 | C27 | S28 | C02 | 0.2° | 0.5° |
| C04 | C27 | S28 | H19 | 180.0° | 180.0° |
| C27 | C04 | C05 | H1 | 3.0° | 115.0° |
| C27 | C04 | C05 | H2 | 115.6° | 4.9° |
| N01 | C02 | S28 | C27 | 180.0° | 180.0° |
| C02 | N01 | H20 | H21 | 120.0° | 180.0° |
| C02 | S28 | C27 | H19 | 179.8° | 179.5° |
| S28 | C02 | N01 | H20 | 180.0° | 0.0° |
| S28 | C02 | N01 | H21 | 60.0° | 179.9° |
| H3 | C10 | C11 | H4 | 0.2° | 0.0° |
| H5 | C13 | C14 | H7 | 143.0° | 180.0° |
| H5 | C13 | C14 | H8 | 97.6° | 60.0° |
| H6 | C13 | C14 | H7 | 23.6° | 60.0° |
| H6 | C13 | C14 | H8 | 143.0° | 180.0° |
| H7 | C14 | N15 | H23 | 174.1° | 64.0° |
| H8 | C14 | N15 | H23 | 66.4° | 176.0° |
| H9 | C16 | C17 | H11 | 172.7° | 180.0° |
| H9 | C16 | N15 | H23 | 166.8° | 176.0° |
| H10 | C16 | C17 | H11 | 67.9° | 60.0° |
| H10 | C16 | N15 | H23 | 47.4° | 63.9° |
| H11 | C17 | O18 | H25 | 60.4° | 180.0° |
| H12 | C20 | C21 | H13 | 0.0° | 0.0° |
| H13 | C21 | C22 | H14 | 0.0° | 0.0° |
| H14 | C22 | C23 | H15 | 0.1° | 0.4° |
| H15 | C23 | C24 | H16 | 0.2° | 0.6° |
| H17 | C25 | C26 | H18 | 0.1° | 0.3° |
