U28
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O2 | sing | 1.45Å | 1.40Å | |
| O4 | C3 | doub | 1.21Å | 1.18Å | |
| O2 | C3 | sing | 1.35Å | 1.38Å | |
| C12 | C11 | sing | 1.53Å | 1.55Å | |
| C3 | C5 | sing | 1.48Å | 1.52Å | |
| C11 | C10 | sing | 1.53Å | 1.64Å | |
| C5 | C7 | doub | 1.36Å | 1.32Å | |
| C5 | O6 | sing | 1.35Å | 1.39Å | |
| C7 | C08 | sing | 1.42Å | 1.53Å | |
| C08 | C10 | sing | 1.51Å | 1.57Å | |
| C08 | O9 | doub | 1.21Å | 1.41Å | |
| C25 | C10 | sing | 1.53Å | 1.45Å | |
| C25 | C24 | sing | 1.53Å | 1.55Å | |
| C10 | C13 | sing | 1.53Å | 1.45Å | |
| C24 | N15 | sing | 1.47Å | 1.43Å | |
| C13 | C14 | sing | 1.53Å | 1.55Å | |
| N15 | C14 | sing | 1.47Å | 1.45Å | |
| N15 | C16 | sing | 1.47Å | 1.48Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C24 | H18 | sing | 1.09Å | 1.10Å | |
| C24 | H19 | sing | 1.09Å | 1.10Å | |
| C25 | H20 | sing | 1.09Å | 1.10Å | |
| C25 | H21 | sing | 1.09Å | 1.10Å | |
| O6 | H23 | sing | 0.97Å | 0.95Å | |
| C16 | C17 | sing | 1.51Å | 25.90Å | |
| C17 | C18 | sing | 1.38Å | 0.00Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 0.00Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 0.00Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 0.00Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 0.00Å | Aromatic |
| C22 | C17 | doub | 1.38Å | 0.00Å | Aromatic |
| C18 | H5 | sing | 1.08Å | 0.00Å | |
| C21 | H22 | sing | 1.08Å | 0.00Å | |
| C22 | H24 | sing | 1.08Å | 0.00Å | |
| C19 | CL1 | sing | 1.74Å | 0.00Å | |
| C20 | H17 | sing | 1.08Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O2 | C3 | 106.6° | 117.0° |
| O2 | C1 | H1 | 109.5° | 109.5° |
| O2 | C1 | H2 | 109.5° | 109.4° |
| O2 | C1 | H3 | 109.5° | 109.5° |
| O4 | C3 | O2 | 119.9° | 120.0° |
| O4 | C3 | C5 | 123.1° | 120.0° |
| O2 | C3 | C5 | 116.9° | 120.0° |
| C12 | C11 | C10 | 114.0° | 109.5° |
| C12 | C11 | H6 | 108.3° | 109.5° |
| C12 | C11 | H7 | 108.3° | 109.5° |
| C11 | C12 | H8 | 109.5° | 109.5° |
| C11 | C12 | H9 | 109.5° | 109.4° |
| C11 | C12 | H10 | 109.5° | 109.4° |
| C3 | C5 | C7 | 117.5° | 120.0° |
| C3 | C5 | O6 | 116.4° | 120.0° |
| C11 | C10 | C08 | 108.3° | 109.5° |
| C11 | C10 | C25 | 112.0° | 109.6° |
| C11 | C10 | C13 | 107.0° | 109.5° |
| C10 | C11 | H6 | 108.3° | 109.4° |
| C10 | C11 | H7 | 108.3° | 109.5° |
| C7 | C5 | O6 | 126.1° | 120.0° |
| C5 | C7 | C08 | 121.2° | 119.9° |
| C5 | C7 | H4 | 119.3° | 120.0° |
| C5 | O6 | H23 | 109.5° | 114.0° |
| C7 | C08 | C10 | 119.8° | 120.0° |
| C7 | C08 | O9 | 122.8° | 120.0° |
| C08 | C7 | H4 | 119.4° | 120.1° |
| C10 | C08 | O9 | 117.5° | 120.0° |
| C08 | C10 | C25 | 107.4° | 109.5° |
| C08 | C10 | C13 | 110.6° | 109.5° |
| C10 | C25 | C24 | 113.1° | 109.3° |
| C25 | C10 | C13 | 111.5° | 109.2° |
| C10 | C25 | H20 | 108.6° | 109.5° |
| C10 | C25 | H21 | 108.6° | 109.5° |
| C25 | C24 | N15 | 117.3° | 109.5° |
| C25 | C24 | H18 | 107.5° | 109.4° |
| C25 | C24 | H19 | 107.5° | 109.4° |
| C24 | C25 | H20 | 108.6° | 109.5° |
| C24 | C25 | H21 | 108.6° | 109.5° |
| C10 | C13 | C14 | 112.7° | 109.3° |
| C10 | C13 | H11 | 108.6° | 109.5° |
| C10 | C13 | H12 | 108.6° | 109.5° |
| C24 | N15 | C14 | 121.7° | 111.2° |
| C24 | N15 | C16 | 110.7° | 111.0° |
| N15 | C24 | H18 | 107.5° | 109.5° |
| N15 | C24 | H19 | 107.5° | 109.5° |
| C13 | C14 | N15 | 115.5° | 109.5° |
| C14 | C13 | H11 | 108.7° | 109.5° |
| C14 | C13 | H12 | 108.7° | 109.5° |
| C13 | C14 | H13 | 107.9° | 109.5° |
| C13 | C14 | H14 | 107.9° | 109.5° |
| C14 | N15 | C16 | 111.6° | 111.0° |
| N15 | C14 | H13 | 107.9° | 109.4° |
| N15 | C14 | H14 | 107.9° | 109.5° |
| N15 | C16 | H15 | 100.2° | 109.5° |
| N15 | C16 | H16 | 100.2° | 109.5° |
| N15 | C16 | C17 | 144.3° | 109.4° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H6 | C11 | H7 | 109.4° | 109.5° |
| H8 | C12 | H9 | 109.5° | 109.5° |
| H8 | C12 | H10 | 109.4° | 109.5° |
| H9 | C12 | H10 | 109.5° | 109.5° |
| H11 | C13 | H12 | 109.5° | 109.5° |
| H13 | C14 | H14 | 109.5° | 109.5° |
| H15 | C16 | H16 | 109.5° | 109.5° |
| H15 | C16 | C17 | 100.2° | 109.5° |
| H16 | C16 | C17 | 100.2° | 109.5° |
| H18 | C24 | H19 | 109.5° | 109.5° |
| H20 | C25 | H21 | 109.4° | 109.6° |
| C16 | C17 | C18 | 90.0° | 120.0° |
| C16 | C17 | C22 | 90.0° | 120.0° |
| C17 | C18 | C19 | 90.0° | 120.0° |
| C18 | C17 | C22 | 90.0° | 120.0° |
| C17 | C18 | H5 | 90.0° | 120.0° |
| C18 | C19 | C20 | 90.0° | 120.0° |
| C19 | C18 | H5 | 90.0° | 120.0° |
| C18 | C19 | CL1 | 90.0° | 120.0° |
| C19 | C20 | C21 | 90.0° | 120.0° |
| C20 | C19 | CL1 | 90.0° | 120.0° |
| C19 | C20 | H17 | 90.0° | 120.0° |
| C20 | C21 | C22 | 90.0° | 120.0° |
| C20 | C21 | H22 | 90.0° | 120.0° |
| C21 | C20 | H17 | 90.0° | 120.0° |
| C21 | C22 | C17 | 90.0° | 120.0° |
| C22 | C21 | H22 | 90.0° | 120.0° |
| C21 | C22 | H24 | 90.0° | 120.0° |
| C17 | C22 | H24 | 90.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O2 | C3 | O4 | 46.3° | 0.0° |
| C1 | O2 | C3 | C5 | 131.4° | 180.0° |
| O2 | C1 | H1 | H2 | 120.0° | 120.0° |
| O2 | C1 | H1 | H3 | 120.0° | 120.1° |
| O2 | C1 | H2 | H3 | 120.0° | 120.0° |
| O4 | C3 | O2 | C5 | 177.7° | 180.0° |
| O4 | C3 | C5 | C7 | 4.7° | 0.0° |
| O4 | C3 | C5 | O6 | 176.1° | 180.0° |
| O2 | C3 | C5 | C7 | 173.0° | 180.0° |
| O2 | C3 | C5 | O6 | 6.2° | 0.1° |
| C3 | O2 | C1 | H1 | 180.0° | 180.0° |
| C3 | O2 | C1 | H2 | 60.0° | 59.9° |
| C3 | O2 | C1 | H3 | 60.0° | 60.0° |
| C12 | C11 | C10 | H6 | 120.7° | 120.0° |
| C12 | C11 | C10 | H7 | 120.7° | 120.0° |
| C12 | C11 | C10 | C08 | 119.6° | 64.6° |
| C12 | C11 | C10 | C25 | 1.4° | 175.3° |
| C12 | C11 | C10 | C13 | 121.1° | 55.5° |
| C12 | C11 | H6 | H7 | 117.9° | 120.0° |
| C11 | C12 | H8 | H9 | 120.0° | 120.0° |
| C11 | C12 | H8 | H10 | 120.0° | 120.0° |
| C11 | C12 | H9 | H10 | 120.0° | 119.9° |
| C3 | C5 | C7 | O6 | 179.1° | 180.0° |
| C3 | C5 | C7 | C08 | 179.8° | 174.4° |
| C3 | C5 | C7 | H4 | 0.2° | 5.6° |
| C3 | C5 | O6 | H23 | 176.9° | 174.6° |
| C11 | C10 | C08 | C7 | 86.3° | 57.3° |
| C11 | C10 | C08 | C25 | 121.1° | 120.2° |
| C11 | C10 | C08 | C13 | 117.0° | 120.1° |
| C11 | C10 | C08 | O9 | 93.1° | 122.8° |
| C11 | C10 | C25 | C13 | 119.9° | 120.0° |
| C11 | C10 | C25 | C24 | 174.8° | 177.6° |
| C11 | C10 | C13 | C14 | 178.5° | 177.7° |
| C10 | C11 | H6 | H7 | 117.9° | 120.0° |
| C10 | C11 | C12 | H8 | 180.0° | 174.8° |
| C10 | C11 | C12 | H9 | 60.0° | 54.8° |
| C10 | C11 | C12 | H10 | 60.0° | 65.2° |
| C11 | C10 | C13 | H11 | 61.0° | 57.7° |
| C11 | C10 | C13 | H12 | 58.0° | 62.4° |
| C11 | C10 | C25 | H20 | 64.7° | 62.4° |
| C11 | C10 | C25 | H21 | 54.2° | 57.7° |
| C5 | C7 | C08 | H4 | 180.0° | 180.0° |
| C5 | C7 | C08 | C10 | 171.6° | 173.4° |
| C5 | C7 | C08 | O9 | 7.8° | 6.7° |
| C7 | C5 | O6 | H23 | 4.0° | 5.4° |
| O6 | C5 | C7 | C08 | 0.7° | 5.6° |
| O6 | C5 | C7 | H4 | 179.3° | 174.4° |
| C7 | C08 | C10 | O9 | 179.4° | 179.9° |
| C7 | C08 | C10 | C25 | 34.8° | 62.9° |
| C7 | C08 | C10 | C13 | 156.7° | 177.3° |
| C08 | C10 | C25 | C13 | 121.3° | 119.9° |
| C08 | C10 | C25 | C24 | 66.5° | 62.3° |
| C08 | C10 | C13 | C14 | 60.7° | 62.3° |
| C10 | C08 | C7 | H4 | 8.4° | 6.6° |
| C08 | C10 | C11 | H6 | 119.7° | 175.5° |
| C08 | C10 | C11 | H7 | 1.1° | 55.4° |
| C08 | C10 | C13 | H11 | 178.8° | 177.8° |
| C08 | C10 | C13 | H12 | 59.8° | 57.6° |
| C08 | C10 | C25 | H20 | 54.1° | 57.7° |
| C08 | C10 | C25 | H21 | 173.0° | 177.8° |
| O9 | C08 | C10 | C25 | 145.8° | 117.0° |
| O9 | C08 | C10 | C13 | 23.9° | 2.7° |
| O9 | C08 | C7 | H4 | 172.2° | 173.3° |
| C10 | C25 | C24 | H20 | 120.6° | 120.0° |
| C10 | C25 | C24 | H21 | 120.6° | 119.9° |
| C10 | C25 | C24 | N15 | 29.9° | 59.1° |
| C25 | C10 | C13 | C14 | 58.7° | 57.7° |
| C25 | C10 | C11 | H6 | 122.1° | 55.3° |
| C25 | C10 | C11 | H7 | 119.3° | 64.7° |
| C25 | C10 | C13 | H11 | 61.8° | 62.3° |
| C25 | C10 | C13 | H12 | 179.2° | 177.6° |
| C10 | C25 | C24 | H18 | 91.2° | 60.9° |
| C10 | C25 | C24 | H19 | 151.0° | 179.1° |
| C10 | C25 | H20 | H21 | 118.3° | 120.1° |
| C24 | C25 | C10 | C13 | 54.9° | 57.6° |
| C25 | C24 | N15 | H18 | 121.1° | 120.0° |
| C25 | C24 | N15 | H19 | 121.1° | 120.0° |
| C25 | C24 | N15 | C14 | 9.3° | 61.8° |
| C25 | C24 | N15 | C16 | 143.5° | 174.2° |
| C25 | C24 | H18 | H19 | 116.5° | 119.9° |
| C24 | C25 | H20 | H21 | 118.3° | 120.1° |
| C10 | C13 | C14 | H11 | 120.5° | 120.0° |
| C10 | C13 | C14 | H12 | 120.5° | 119.9° |
| C10 | C13 | C14 | N15 | 37.0° | 59.2° |
| C13 | C10 | C11 | H6 | 0.4° | 64.5° |
| C13 | C10 | C11 | H7 | 118.3° | 175.5° |
| C10 | C13 | H11 | H12 | 118.5° | 120.1° |
| C10 | C13 | C14 | H13 | 157.9° | 179.1° |
| C10 | C13 | C14 | H14 | 83.9° | 60.8° |
| C13 | C10 | C25 | H20 | 175.4° | 177.6° |
| C13 | C10 | C25 | H21 | 65.7° | 62.3° |
| C24 | N15 | C14 | C13 | 12.7° | 61.8° |
| C24 | N15 | C14 | C16 | 133.8° | 124.1° |
| C24 | N15 | C14 | H13 | 133.6° | 178.3° |
| C24 | N15 | C14 | H14 | 108.2° | 58.3° |
| C24 | N15 | C16 | H15 | 9.3° | 70.0° |
| C24 | N15 | C16 | H16 | 121.4° | 50.1° |
| N15 | C24 | H18 | H19 | 116.4° | 120.0° |
| N15 | C24 | C25 | H20 | 150.4° | 179.1° |
| N15 | C24 | C25 | H21 | 90.7° | 60.8° |
| C24 | N15 | C16 | C17 | 114.7° | 170.0° |
| C13 | C14 | N15 | H13 | 120.9° | 120.0° |
| C13 | C14 | N15 | H14 | 120.9° | 120.0° |
| C13 | C14 | N15 | C16 | 146.5° | 174.2° |
| C14 | C13 | H11 | H12 | 118.5° | 120.1° |
| C13 | C14 | H13 | H14 | 117.3° | 120.1° |
| N15 | C14 | C13 | H11 | 83.5° | 60.8° |
| N15 | C14 | C13 | H12 | 157.5° | 179.1° |
| N15 | C14 | H13 | H14 | 117.2° | 120.0° |
| C14 | N15 | C16 | H15 | 148.2° | 54.2° |
| C14 | N15 | C16 | H16 | 99.6° | 174.2° |
| C14 | N15 | C24 | H18 | 111.8° | 58.3° |
| C14 | N15 | C24 | H19 | 130.5° | 178.3° |
| C14 | N15 | C16 | C17 | 24.3° | 65.8° |
| C16 | N15 | C14 | H13 | 92.6° | 54.2° |
| C16 | N15 | C14 | H14 | 25.6° | 65.8° |
| N15 | C16 | H15 | H16 | 104.8° | 120.0° |
| N15 | C16 | H15 | C17 | 150.5° | 120.0° |
| N15 | C16 | H16 | C17 | 150.5° | 120.0° |
| C16 | N15 | C24 | H18 | 22.4° | 65.8° |
| C16 | N15 | C24 | H19 | 95.4° | 54.2° |
| N15 | C16 | C17 | C18 | 90.0° | 90.0° |
| N15 | C16 | C17 | C22 | 90.0° | 90.3° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H6 | C11 | C12 | H8 | 59.3° | 65.3° |
| H6 | C11 | C12 | H9 | 60.7° | 174.7° |
| H6 | C11 | C12 | H10 | 179.3° | 54.7° |
| H7 | C11 | C12 | H8 | 59.3° | 54.8° |
| H7 | C11 | C12 | H9 | 179.3° | 65.2° |
| H7 | C11 | C12 | H10 | 60.7° | 174.8° |
| H8 | C12 | H9 | H10 | 119.9° | 120.1° |
| H11 | C13 | C14 | H13 | 37.4° | 59.2° |
| H11 | C13 | C14 | H14 | 155.6° | 179.2° |
| H12 | C13 | C14 | H13 | 81.6° | 60.9° |
| H12 | C13 | C14 | H14 | 36.6° | 59.1° |
| H15 | C16 | H16 | C17 | 104.7° | 120.0° |
| H15 | C16 | C17 | C18 | 90.0° | 30.0° |
| H15 | C16 | C17 | C22 | 90.0° | 149.8° |
| H16 | C16 | C17 | C18 | 90.0° | 150.1° |
| H16 | C16 | C17 | C22 | 90.0° | 29.7° |
| H18 | C24 | C25 | H20 | 29.3° | 59.1° |
| H18 | C24 | C25 | H21 | 148.2° | 179.2° |
| H19 | C24 | C25 | H20 | 88.4° | 60.9° |
| H19 | C24 | C25 | H21 | 30.4° | 59.2° |
| C16 | C17 | C18 | C22 | 90.0° | 179.8° |
| C16 | C17 | C18 | C19 | 90.0° | 180.0° |
| C16 | C17 | C22 | C21 | 90.0° | 179.7° |
| C16 | C17 | C18 | H5 | 90.0° | 0.0° |
| C16 | C17 | C22 | H24 | 90.0° | 0.3° |
| C17 | C18 | C19 | H5 | 90.0° | 179.9° |
| C17 | C18 | C19 | C20 | 90.0° | 0.1° |
| C18 | C17 | C22 | C21 | 90.0° | 0.5° |
| C18 | C17 | C22 | H24 | 90.0° | 180.0° |
| C17 | C18 | C19 | CL1 | 90.0° | 180.0° |
| C18 | C19 | C20 | CL1 | 90.0° | 179.9° |
| C18 | C19 | C20 | C21 | 90.0° | 0.1° |
| C19 | C18 | C17 | C22 | 90.0° | 0.2° |
| C18 | C19 | C20 | H17 | 90.0° | 180.0° |
| C19 | C20 | C21 | H17 | 90.0° | 180.0° |
| C19 | C20 | C21 | C22 | 90.0° | 0.3° |
| C20 | C19 | C18 | H5 | 90.0° | 180.0° |
| C19 | C20 | C21 | H22 | 90.0° | 180.0° |
| C20 | C21 | C22 | H22 | 90.0° | 179.7° |
| C20 | C21 | C22 | C17 | 90.0° | 0.6° |
| C20 | C21 | C22 | H24 | 90.0° | 180.0° |
| C21 | C20 | C19 | CL1 | 90.0° | 180.0° |
| C21 | C22 | C17 | H24 | 90.0° | 179.5° |
| C22 | C21 | C20 | H17 | 90.0° | 179.7° |
| C22 | C17 | C18 | H5 | 90.0° | 179.8° |
| C17 | C22 | C21 | H22 | 90.0° | 179.8° |
| H5 | C18 | C19 | CL1 | 90.0° | 0.0° |
| H22 | C21 | C22 | H24 | 90.0° | 0.3° |
| H22 | C21 | C20 | H17 | 90.0° | 0.0° |
| CL1 | C19 | C20 | H17 | 90.0° | 0.1° |
