D4U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C3 | sing | 1.36Å | 1.36Å | |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C5 | C9 | doub | 1.40Å | 1.38Å | Aromatic |
| C1 | C9 | sing | 1.40Å | 1.38Å | Aromatic |
| C1 | O1 | sing | 1.36Å | 1.36Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C9 | C8 | sing | 1.47Å | 1.50Å | |
| C7 | C10 | sing | 1.53Å | 1.52Å | |
| C7 | O3 | sing | 1.46Å | 1.43Å | |
| C8 | O3 | sing | 1.36Å | 1.45Å | |
| C8 | O4 | doub | 1.22Å | 1.22Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C17 | C11 | sing | 1.53Å | 1.52Å | |
| C17 | C12 | sing | 1.53Å | 1.52Å | |
| C11 | C15 | sing | 1.53Å | 1.52Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C15 | C14 | sing | 1.53Å | 1.52Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.08Å | 1.08Å | |
| C4 | H15 | sing | 1.08Å | 1.08Å | |
| C6 | H16 | sing | 1.09Å | 1.10Å | |
| C6 | H17 | sing | 1.09Å | 1.10Å | |
| C7 | H18 | sing | 1.09Å | 1.10Å | |
| O1 | H19 | sing | 0.97Å | 0.95Å | |
| O2 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C3 | C4 | 120.0° | 119.7° |
| O2 | C3 | C2 | 119.9° | 119.8° |
| C3 | O2 | H20 | 109.5° | 114.0° |
| C4 | C3 | C2 | 120.1° | 120.5° |
| C3 | C4 | C5 | 119.8° | 120.2° |
| C3 | C4 | H15 | 120.1° | 119.9° |
| C3 | C2 | C1 | 119.8° | 120.0° |
| C3 | C2 | H14 | 120.1° | 120.1° |
| C4 | C5 | C6 | 119.7° | 119.9° |
| C4 | C5 | C9 | 119.9° | 119.6° |
| C5 | C4 | H15 | 120.1° | 119.9° |
| C2 | C1 | C9 | 119.9° | 119.5° |
| C2 | C1 | O1 | 120.0° | 120.3° |
| C1 | C2 | H14 | 120.1° | 120.0° |
| C6 | C5 | C9 | 120.3° | 120.5° |
| C5 | C6 | C7 | 111.5° | 110.3° |
| C5 | C6 | H16 | 109.0° | 109.3° |
| C5 | C6 | H17 | 108.9° | 109.3° |
| C5 | C9 | C1 | 120.5° | 120.2° |
| C5 | C9 | C8 | 119.1° | 119.5° |
| C9 | C1 | O1 | 120.2° | 120.2° |
| C1 | C9 | C8 | 120.5° | 120.4° |
| C1 | O1 | H19 | 109.5° | 114.0° |
| C6 | C7 | C10 | 109.0° | 109.5° |
| C6 | C7 | O3 | 112.0° | 109.3° |
| C7 | C6 | H16 | 108.9° | 109.4° |
| C7 | C6 | H17 | 109.0° | 109.4° |
| C6 | C7 | H18 | 108.7° | 109.5° |
| C9 | C8 | O3 | 119.3° | 117.1° |
| C9 | C8 | O4 | 121.2° | 121.5° |
| C10 | C7 | O3 | 108.2° | 109.5° |
| C7 | C10 | C11 | 109.9° | 109.5° |
| C7 | C10 | H1 | 109.4° | 109.5° |
| C7 | C10 | H2 | 109.4° | 109.5° |
| C10 | C7 | H18 | 108.8° | 109.5° |
| C7 | O3 | C8 | 112.4° | 114.3° |
| O3 | C7 | H18 | 110.1° | 109.6° |
| O3 | C8 | O4 | 119.5° | 121.4° |
| C10 | C11 | C17 | 108.7° | 109.4° |
| C10 | C11 | C15 | 109.9° | 109.5° |
| C11 | C10 | H1 | 109.4° | 109.4° |
| C11 | C10 | H2 | 109.4° | 109.5° |
| C10 | C11 | H3 | 109.8° | 109.4° |
| C11 | C17 | C12 | 111.1° | 109.4° |
| C17 | C11 | C15 | 109.1° | 109.5° |
| C17 | C11 | H3 | 109.7° | 109.4° |
| C11 | C17 | H12 | 109.1° | 109.5° |
| C11 | C17 | H13 | 109.1° | 109.5° |
| C17 | C12 | C13 | 110.5° | 109.5° |
| C17 | C12 | H4 | 109.2° | 109.4° |
| C17 | C12 | H5 | 109.2° | 109.4° |
| C12 | C17 | H12 | 109.1° | 109.4° |
| C12 | C17 | H13 | 109.1° | 109.5° |
| C11 | C15 | C14 | 109.8° | 109.5° |
| C15 | C11 | H3 | 109.7° | 109.5° |
| C11 | C15 | H10 | 109.4° | 109.5° |
| C11 | C15 | H11 | 109.4° | 109.5° |
| C12 | C13 | C14 | 110.7° | 109.5° |
| C13 | C12 | H4 | 109.2° | 109.5° |
| C13 | C12 | H5 | 109.2° | 109.5° |
| C12 | C13 | H6 | 109.2° | 109.5° |
| C12 | C13 | H7 | 109.1° | 109.5° |
| C15 | C14 | C13 | 111.1° | 109.5° |
| C15 | C14 | H8 | 109.1° | 109.5° |
| C15 | C14 | H9 | 109.1° | 109.5° |
| C14 | C15 | H10 | 109.4° | 109.5° |
| C14 | C15 | H11 | 109.4° | 109.5° |
| C14 | C13 | H6 | 109.2° | 109.5° |
| C14 | C13 | H7 | 109.2° | 109.5° |
| C13 | C14 | H8 | 109.1° | 109.4° |
| C13 | C14 | H9 | 109.1° | 109.4° |
| H1 | C10 | H2 | 109.4° | 109.5° |
| H4 | C12 | H5 | 109.5° | 109.5° |
| H6 | C13 | H7 | 109.5° | 109.5° |
| H8 | C14 | H9 | 109.5° | 109.5° |
| H10 | C15 | H11 | 109.5° | 109.5° |
| H12 | C17 | H13 | 109.4° | 109.4° |
| H16 | C6 | H17 | 109.5° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C3 | C4 | C2 | 180.0° | 180.0° |
| O2 | C3 | C4 | C5 | 179.9° | 179.9° |
| O2 | C3 | C2 | C1 | 179.8° | 179.9° |
| O2 | C3 | C2 | H14 | 0.2° | 0.1° |
| O2 | C3 | C4 | H15 | 0.1° | 0.1° |
| C3 | C4 | C5 | H15 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.2° | 0.1° |
| C3 | C4 | C5 | C6 | 179.6° | 179.8° |
| C3 | C4 | C5 | C9 | 0.3° | 0.1° |
| C4 | C3 | C2 | H14 | 179.8° | 179.9° |
| C4 | C3 | O2 | H20 | 180.0° | 90.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.1° |
| C3 | C2 | C1 | H14 | 180.0° | 180.0° |
| C3 | C2 | C1 | C9 | 0.3° | 0.1° |
| C3 | C2 | C1 | O1 | 179.8° | 179.9° |
| C2 | C3 | C4 | H15 | 179.9° | 179.9° |
| C2 | C3 | O2 | H20 | 0.0° | 90.0° |
| C4 | C5 | C6 | C9 | 179.4° | 179.9° |
| C4 | C5 | C9 | C1 | 0.1° | 0.3° |
| C4 | C5 | C6 | C7 | 157.3° | 158.8° |
| C4 | C5 | C9 | C8 | 179.8° | 179.2° |
| C4 | C5 | C6 | H16 | 82.4° | 81.0° |
| C4 | C5 | C6 | H17 | 37.0° | 38.5° |
| C2 | C1 | C9 | C5 | 0.2° | 0.3° |
| C2 | C1 | C9 | O1 | 179.5° | 179.8° |
| C2 | C1 | C9 | C8 | 179.9° | 179.2° |
| C2 | C1 | O1 | H19 | 178.2° | 89.7° |
| C6 | C5 | C9 | C1 | 179.5° | 179.6° |
| C5 | C6 | C7 | H16 | 120.3° | 120.2° |
| C5 | C6 | C7 | H17 | 120.3° | 120.2° |
| C6 | C5 | C9 | C8 | 0.4° | 0.9° |
| C5 | C6 | C7 | C10 | 171.8° | 169.7° |
| C5 | C6 | C7 | O3 | 52.1° | 49.8° |
| C6 | C5 | C4 | H15 | 0.4° | 0.2° |
| C5 | C6 | H16 | H17 | 119.1° | 119.5° |
| C5 | C6 | C7 | H18 | 69.8° | 70.2° |
| C5 | C9 | C1 | C8 | 179.9° | 179.5° |
| C5 | C9 | C1 | O1 | 179.7° | 179.9° |
| C9 | C5 | C6 | C7 | 23.4° | 21.3° |
| C5 | C9 | C8 | O3 | 4.5° | 10.4° |
| C5 | C9 | C8 | O4 | 176.0° | 170.1° |
| C9 | C5 | C4 | H15 | 179.7° | 179.9° |
| C9 | C5 | C6 | H16 | 96.9° | 98.9° |
| C9 | C5 | C6 | H17 | 143.7° | 141.6° |
| C1 | C9 | C8 | O3 | 175.4° | 170.1° |
| C1 | C9 | C8 | O4 | 4.0° | 9.4° |
| C9 | C1 | C2 | H14 | 179.6° | 179.9° |
| C9 | C1 | O1 | H19 | 1.3° | 90.1° |
| O1 | C1 | C9 | C8 | 0.4° | 0.6° |
| O1 | C1 | C2 | H14 | 0.2° | 0.1° |
| C6 | C7 | C10 | O3 | 122.0° | 119.8° |
| C6 | C7 | C10 | H18 | 118.4° | 120.1° |
| C6 | C7 | O3 | H18 | 121.1° | 120.0° |
| C6 | C7 | O3 | C8 | 56.9° | 62.9° |
| C6 | C7 | C10 | C11 | 154.1° | 175.0° |
| C6 | C7 | C10 | H1 | 85.8° | 55.0° |
| C6 | C7 | C10 | H2 | 34.1° | 65.0° |
| C7 | C6 | H16 | H17 | 119.1° | 119.7° |
| C9 | C8 | O3 | C7 | 33.3° | 42.3° |
| C9 | C8 | O3 | O4 | 179.5° | 179.5° |
| C10 | C7 | O3 | H18 | 118.8° | 120.1° |
| C10 | C7 | O3 | C8 | 177.1° | 177.2° |
| C7 | C10 | C11 | H1 | 120.1° | 120.0° |
| C7 | C10 | C11 | H2 | 120.1° | 120.1° |
| C7 | C10 | C11 | C17 | 75.6° | 64.9° |
| C7 | C10 | C11 | C15 | 165.1° | 175.0° |
| C7 | C10 | H1 | H2 | 119.8° | 120.0° |
| C7 | C10 | C11 | H3 | 44.4° | 55.0° |
| C10 | C7 | C6 | H16 | 51.5° | 49.5° |
| C10 | C7 | C6 | H17 | 67.9° | 70.1° |
| C7 | O3 | C8 | O4 | 147.2° | 138.2° |
| O3 | C7 | C10 | C11 | 83.8° | 65.3° |
| O3 | C7 | C10 | H1 | 36.3° | 174.8° |
| O3 | C7 | C10 | H2 | 156.1° | 54.8° |
| O3 | C7 | C6 | H16 | 68.2° | 70.4° |
| O3 | C7 | C6 | H17 | 172.4° | 170.0° |
| C8 | O3 | C7 | H18 | 64.1° | 57.1° |
| C10 | C11 | C17 | C15 | 119.8° | 120.0° |
| C10 | C11 | C17 | H3 | 120.0° | 119.9° |
| C10 | C11 | C17 | C12 | 179.1° | 180.0° |
| C10 | C11 | C15 | H3 | 120.8° | 120.0° |
| C10 | C11 | C15 | C14 | 178.6° | 180.0° |
| C11 | C10 | H1 | H2 | 119.8° | 120.0° |
| C10 | C11 | C15 | H10 | 61.3° | 60.0° |
| C10 | C11 | C15 | H11 | 58.6° | 60.0° |
| C10 | C11 | C17 | H12 | 58.9° | 60.0° |
| C10 | C11 | C17 | H13 | 60.6° | 59.9° |
| C11 | C10 | C7 | H18 | 35.8° | 54.9° |
| C11 | C17 | C12 | H12 | 120.2° | 120.0° |
| C11 | C17 | C12 | H13 | 120.3° | 120.1° |
| C17 | C11 | C15 | H3 | 120.2° | 120.0° |
| C11 | C17 | C12 | C13 | 57.1° | 59.9° |
| C17 | C11 | C15 | C14 | 59.6° | 60.0° |
| C17 | C11 | C10 | H1 | 164.3° | 55.0° |
| C17 | C11 | C10 | H2 | 44.5° | 175.0° |
| C11 | C17 | C12 | H4 | 177.3° | 60.1° |
| C11 | C17 | C12 | H5 | 63.0° | 180.0° |
| C17 | C11 | C15 | H10 | 179.6° | 180.0° |
| C17 | C11 | C15 | H11 | 60.5° | 60.0° |
| C11 | C17 | H12 | H13 | 119.3° | 120.0° |
| C12 | C17 | C11 | C15 | 59.3° | 60.0° |
| C17 | C12 | C13 | H4 | 120.1° | 119.9° |
| C17 | C12 | C13 | H5 | 120.2° | 120.0° |
| C17 | C12 | C13 | C14 | 55.0° | 60.0° |
| C12 | C17 | C11 | H3 | 60.9° | 60.1° |
| C17 | C12 | H4 | H5 | 119.5° | 119.9° |
| C17 | C12 | C13 | H6 | 65.2° | 60.0° |
| C17 | C12 | C13 | H7 | 175.1° | 180.0° |
| C12 | C17 | H12 | H13 | 119.3° | 120.0° |
| C11 | C15 | C14 | H10 | 120.0° | 120.0° |
| C11 | C15 | C14 | H11 | 120.0° | 120.0° |
| C11 | C15 | C14 | C13 | 58.8° | 60.0° |
| C15 | C11 | C10 | H1 | 45.0° | 65.0° |
| C15 | C11 | C10 | H2 | 74.8° | 55.0° |
| C11 | C15 | C14 | H8 | 61.5° | 180.0° |
| C11 | C15 | C14 | H9 | 179.0° | 60.0° |
| C11 | C15 | H10 | H11 | 119.8° | 120.0° |
| C15 | C11 | C17 | H12 | 60.9° | 60.0° |
| C15 | C11 | C17 | H13 | 179.6° | 180.0° |
| C12 | C13 | C14 | C15 | 56.3° | 60.0° |
| C12 | C13 | C14 | H6 | 120.2° | 120.0° |
| C12 | C13 | C14 | H7 | 120.2° | 120.0° |
| C13 | C12 | H4 | H5 | 119.5° | 120.1° |
| C12 | C13 | H6 | H7 | 119.4° | 120.0° |
| C12 | C13 | C14 | H8 | 64.0° | 180.0° |
| C12 | C13 | C14 | H9 | 176.5° | 60.0° |
| C13 | C12 | C17 | H12 | 63.1° | 60.0° |
| C13 | C12 | C17 | H13 | 177.4° | 180.0° |
| C15 | C14 | C13 | H8 | 120.2° | 120.1° |
| C15 | C14 | C13 | H9 | 120.3° | 120.0° |
| C14 | C15 | C11 | H3 | 60.6° | 60.0° |
| C15 | C14 | C13 | H6 | 63.9° | 60.0° |
| C15 | C14 | C13 | H7 | 176.4° | 180.0° |
| C15 | C14 | H8 | H9 | 119.3° | 120.0° |
| C14 | C15 | H10 | H11 | 119.9° | 120.0° |
| C14 | C13 | C12 | H4 | 175.1° | 60.0° |
| C14 | C13 | C12 | H5 | 65.2° | 180.0° |
| C14 | C13 | H6 | H7 | 119.5° | 120.0° |
| C13 | C14 | H8 | H9 | 119.3° | 119.9° |
| C13 | C14 | C15 | H10 | 178.8° | 180.0° |
| C13 | C14 | C15 | H11 | 61.3° | 60.0° |
| H1 | C10 | C11 | H3 | 75.7° | 175.0° |
| H1 | C10 | C7 | H18 | 155.8° | 65.1° |
| H2 | C10 | C11 | H3 | 164.4° | 65.1° |
| H2 | C10 | C7 | H18 | 84.3° | 175.0° |
| H3 | C11 | C15 | H10 | 59.4° | 60.0° |
| H3 | C11 | C15 | H11 | 179.3° | 180.0° |
| H3 | C11 | C17 | H12 | 178.9° | 179.9° |
| H3 | C11 | C17 | H13 | 59.4° | 60.0° |
| H4 | C12 | C13 | H6 | 54.9° | 180.0° |
| H4 | C12 | C13 | H7 | 64.7° | 60.0° |
| H4 | C12 | C17 | H12 | 57.1° | 180.0° |
| H4 | C12 | C17 | H13 | 62.4° | 60.0° |
| H5 | C12 | C13 | H6 | 174.6° | 60.0° |
| H5 | C12 | C13 | H7 | 55.0° | 60.0° |
| H5 | C12 | C17 | H12 | 176.8° | 60.0° |
| H5 | C12 | C17 | H13 | 57.3° | 60.0° |
| H6 | C13 | C14 | H8 | 175.9° | 60.1° |
| H6 | C13 | C14 | H9 | 56.3° | 180.0° |
| H7 | C13 | C14 | H8 | 56.2° | 59.9° |
| H7 | C13 | C14 | H9 | 63.3° | 60.0° |
| H8 | C14 | C15 | H10 | 58.6° | 60.0° |
| H8 | C14 | C15 | H11 | 178.5° | 60.0° |
| H9 | C14 | C15 | H10 | 60.9° | 60.0° |
| H9 | C14 | C15 | H11 | 59.0° | 180.0° |
| H16 | C6 | C7 | H18 | 169.9° | 169.6° |
| H17 | C6 | C7 | H18 | 50.5° | 50.0° |
