D4O
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 | 1.38Å | 1.39Å | Aromatic |
| C5 | C9 | doub | 1.40Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.50Å | |
| C1 | C9 | sing | 1.40Å | 1.38Å | Aromatic |
| C1 | O1 | sing | 1.36Å | 1.37Å | |
| C9 | C8 | sing | 1.48Å | 1.50Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C7 | C10 | sing | 1.53Å | 1.52Å | |
| C7 | O3 | sing | 1.46Å | 1.44Å | |
| C8 | O4 | doub | 1.22Å | 1.23Å | |
| C8 | O3 | sing | 1.36Å | 1.46Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C11 | C17 | sing | 1.53Å | 1.53Å | |
| C11 | C15 | sing | 1.53Å | 1.52Å | |
| C12 | C17 | sing | 1.53Å | 1.52Å | |
| C12 | C16 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C15 | C14 | sing | 1.53Å | 1.51Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.08Å | 1.08Å | |
| C4 | H17 | sing | 1.08Å | 1.08Å | |
| C6 | H18 | sing | 1.09Å | 1.10Å | |
| C6 | H19 | sing | 1.09Å | 1.10Å | |
| C7 | H20 | sing | 1.09Å | 1.10Å | |
| O1 | H21 | sing | 0.97Å | 0.95Å | |
| O2 | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C3 | C4 | 120.5° | 119.8° |
| O2 | C3 | C2 | 118.7° | 119.8° |
| C3 | O2 | H22 | 109.5° | 114.0° |
| C4 | C3 | C2 | 120.7° | 120.4° |
| C3 | C4 | C5 | 118.6° | 120.3° |
| C3 | C4 | H17 | 120.7° | 119.9° |
| C3 | C2 | C1 | 120.0° | 119.9° |
| C3 | C2 | H16 | 120.0° | 120.0° |
| C4 | C5 | C9 | 120.7° | 119.6° |
| C4 | C5 | C6 | 120.5° | 119.8° |
| C5 | C4 | H17 | 120.7° | 119.8° |
| C2 | C1 | C9 | 119.5° | 119.6° |
| C2 | C1 | O1 | 120.6° | 120.2° |
| C1 | C2 | H16 | 120.0° | 120.1° |
| C9 | C5 | C6 | 118.8° | 120.6° |
| C5 | C9 | C1 | 120.5° | 120.2° |
| C5 | C9 | C8 | 119.9° | 119.5° |
| C5 | C6 | C7 | 111.0° | 110.2° |
| C5 | C6 | H18 | 109.1° | 109.4° |
| C5 | C6 | H19 | 109.1° | 109.3° |
| C9 | C1 | O1 | 119.9° | 120.2° |
| C1 | C9 | C8 | 119.6° | 120.4° |
| C1 | O1 | H21 | 109.5° | 114.0° |
| C9 | C8 | O4 | 120.0° | 121.5° |
| C9 | C8 | O3 | 119.6° | 117.1° |
| C6 | C7 | C10 | 103.9° | 109.5° |
| C6 | C7 | O3 | 111.7° | 109.3° |
| C7 | C6 | H18 | 109.1° | 109.4° |
| C7 | C6 | H19 | 109.1° | 109.3° |
| C6 | C7 | H20 | 109.6° | 109.5° |
| C10 | C7 | O3 | 110.7° | 109.5° |
| C7 | C10 | C11 | 115.8° | 109.5° |
| C7 | C10 | H11 | 107.9° | 109.5° |
| C7 | C10 | H12 | 107.8° | 109.5° |
| C10 | C7 | H20 | 109.8° | 109.4° |
| C7 | O3 | C8 | 113.2° | 114.3° |
| O3 | C7 | H20 | 110.9° | 109.6° |
| O4 | C8 | O3 | 120.4° | 121.4° |
| C10 | C11 | C17 | 109.7° | 109.4° |
| C10 | C11 | C15 | 104.6° | 109.5° |
| C11 | C10 | H11 | 107.9° | 109.5° |
| C11 | C10 | H12 | 107.9° | 109.4° |
| C10 | C11 | H13 | 110.2° | 109.5° |
| C17 | C11 | C15 | 112.1° | 109.5° |
| C11 | C17 | C12 | 113.4° | 109.5° |
| C11 | C17 | H9 | 108.5° | 109.5° |
| C11 | C17 | H10 | 108.5° | 109.5° |
| C17 | C11 | H13 | 110.0° | 109.5° |
| C11 | C15 | C14 | 112.2° | 109.5° |
| C11 | C15 | H1 | 108.8° | 109.5° |
| C11 | C15 | H2 | 108.8° | 109.5° |
| C15 | C11 | H13 | 110.1° | 109.5° |
| C17 | C12 | C16 | 110.1° | 109.4° |
| C17 | C12 | C13 | 110.7° | 109.5° |
| C17 | C12 | H3 | 108.8° | 109.5° |
| C12 | C17 | H9 | 108.5° | 109.5° |
| C12 | C17 | H10 | 108.5° | 109.5° |
| C16 | C12 | C13 | 109.8° | 109.5° |
| C16 | C12 | H3 | 108.6° | 109.4° |
| C12 | C16 | H6 | 109.5° | 109.5° |
| C12 | C16 | H7 | 109.5° | 109.5° |
| C12 | C16 | H8 | 109.5° | 109.5° |
| C12 | C13 | C14 | 113.9° | 109.5° |
| C13 | C12 | H3 | 108.7° | 109.5° |
| C12 | C13 | H4 | 108.4° | 109.5° |
| C12 | C13 | H5 | 108.3° | 109.5° |
| C15 | C14 | C13 | 111.6° | 109.5° |
| C14 | C15 | H1 | 108.8° | 109.4° |
| C14 | C15 | H2 | 108.8° | 109.5° |
| C15 | C14 | H14 | 108.9° | 109.5° |
| C15 | C14 | H15 | 108.9° | 109.5° |
| C14 | C13 | H4 | 108.4° | 109.5° |
| C14 | C13 | H5 | 108.4° | 109.4° |
| C13 | C14 | H14 | 108.9° | 109.5° |
| C13 | C14 | H15 | 108.9° | 109.5° |
| H1 | C15 | H2 | 109.5° | 109.5° |
| H4 | C13 | H5 | 109.5° | 109.4° |
| H6 | C16 | H7 | 109.4° | 109.4° |
| H6 | C16 | H8 | 109.5° | 109.4° |
| H7 | C16 | H8 | 109.5° | 109.5° |
| H9 | C17 | H10 | 109.5° | 109.5° |
| H11 | C10 | H12 | 109.5° | 109.5° |
| H14 | C14 | H15 | 109.5° | 109.5° |
| H18 | C6 | H19 | 109.4° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C3 | C4 | C2 | 179.6° | 179.9° |
| O2 | C3 | C4 | C5 | 180.0° | 180.0° |
| O2 | C3 | C2 | C1 | 179.9° | 180.0° |
| O2 | C3 | C2 | H16 | 0.1° | 0.0° |
| O2 | C3 | C4 | H17 | 0.0° | 0.1° |
| C3 | C4 | C5 | H17 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 0.3° | 0.2° |
| C3 | C4 | C5 | C9 | 0.4° | 0.1° |
| C3 | C4 | C5 | C6 | 179.8° | 179.6° |
| C4 | C3 | C2 | H16 | 179.7° | 179.8° |
| C4 | C3 | O2 | H22 | 180.0° | 89.9° |
| C2 | C3 | C4 | C5 | 0.4° | 0.1° |
| C3 | C2 | C1 | H16 | 180.0° | 180.0° |
| C3 | C2 | C1 | C9 | 0.3° | 0.0° |
| C3 | C2 | C1 | O1 | 179.8° | 179.8° |
| C2 | C3 | C4 | H17 | 179.6° | 180.0° |
| C2 | C3 | O2 | H22 | 0.4° | 90.0° |
| C4 | C5 | C9 | C6 | 179.8° | 179.6° |
| C4 | C5 | C9 | C1 | 0.4° | 0.2° |
| C4 | C5 | C9 | C8 | 179.8° | 179.2° |
| C4 | C5 | C6 | C7 | 150.3° | 158.8° |
| C4 | C5 | C6 | H18 | 89.5° | 80.9° |
| C4 | C5 | C6 | H19 | 30.0° | 38.6° |
| C2 | C1 | C9 | C5 | 0.3° | 0.2° |
| C2 | C1 | C9 | O1 | 179.9° | 179.8° |
| C2 | C1 | C9 | C8 | 179.7° | 179.2° |
| C2 | C1 | O1 | H21 | 178.1° | 89.8° |
| C5 | C9 | C1 | C8 | 179.4° | 179.4° |
| C5 | C9 | C1 | O1 | 179.8° | 180.0° |
| C9 | C5 | C6 | C7 | 29.9° | 21.5° |
| C5 | C9 | C8 | O4 | 175.6° | 169.9° |
| C5 | C9 | C8 | O3 | 4.6° | 10.6° |
| C9 | C5 | C4 | H17 | 179.6° | 179.9° |
| C9 | C5 | C6 | H18 | 90.3° | 98.7° |
| C9 | C5 | C6 | H19 | 150.2° | 141.7° |
| C6 | C5 | C9 | C1 | 179.8° | 179.4° |
| C6 | C5 | C9 | C8 | 0.4° | 1.2° |
| C5 | C6 | C7 | H18 | 120.2° | 120.3° |
| C5 | C6 | C7 | H19 | 120.2° | 120.2° |
| C5 | C6 | C7 | C10 | 176.2° | 169.8° |
| C5 | C6 | C7 | O3 | 56.9° | 49.8° |
| C6 | C5 | C4 | H17 | 0.2° | 0.5° |
| C5 | C6 | H18 | H19 | 119.3° | 119.6° |
| C5 | C6 | C7 | H20 | 66.5° | 70.2° |
| C1 | C9 | C8 | O4 | 5.0° | 9.4° |
| C1 | C9 | C8 | O3 | 174.8° | 170.0° |
| C9 | C1 | C2 | H16 | 179.7° | 180.0° |
| C9 | C1 | O1 | H21 | 1.8° | 90.0° |
| O1 | C1 | C9 | C8 | 0.4° | 0.6° |
| O1 | C1 | C2 | H16 | 0.2° | 0.2° |
| C9 | C8 | O3 | C7 | 22.5° | 42.4° |
| C9 | C8 | O4 | O3 | 179.8° | 179.4° |
| C6 | C7 | C10 | O3 | 120.0° | 119.8° |
| C6 | C7 | C10 | H20 | 117.2° | 120.0° |
| C6 | C7 | O3 | H20 | 122.7° | 120.0° |
| C6 | C7 | O3 | C8 | 52.7° | 62.9° |
| C6 | C7 | C10 | C11 | 178.3° | 175.4° |
| C6 | C7 | C10 | H11 | 60.7° | 55.3° |
| C6 | C7 | C10 | H12 | 57.4° | 64.7° |
| C7 | C6 | H18 | H19 | 119.3° | 119.6° |
| C10 | C7 | O3 | H20 | 122.1° | 120.1° |
| C10 | C7 | O3 | C8 | 167.9° | 177.1° |
| C7 | C10 | C11 | H11 | 120.9° | 120.1° |
| C7 | C10 | C11 | H12 | 120.9° | 120.0° |
| C7 | C10 | C11 | C17 | 54.1° | 65.9° |
| C7 | C10 | C11 | C15 | 174.5° | 174.1° |
| C7 | C10 | H11 | H12 | 117.1° | 120.0° |
| C7 | C10 | C11 | H13 | 67.2° | 54.1° |
| C10 | C7 | C6 | H18 | 55.9° | 49.5° |
| C10 | C7 | C6 | H19 | 63.6° | 70.0° |
| C7 | O3 | C8 | O4 | 157.3° | 138.2° |
| O3 | C7 | C10 | C11 | 61.7° | 64.8° |
| O3 | C7 | C10 | H11 | 59.3° | 175.2° |
| O3 | C7 | C10 | H12 | 177.4° | 55.1° |
| O3 | C7 | C6 | H18 | 63.4° | 70.4° |
| O3 | C7 | C6 | H19 | 177.1° | 170.0° |
| C8 | O3 | C7 | H20 | 70.0° | 57.1° |
| C10 | C11 | C17 | C15 | 115.7° | 120.0° |
| C10 | C11 | C17 | H13 | 121.4° | 120.0° |
| C10 | C11 | C15 | H13 | 118.4° | 120.0° |
| C10 | C11 | C17 | C12 | 99.6° | 180.0° |
| C10 | C11 | C15 | C14 | 160.8° | 180.0° |
| C10 | C11 | C15 | H1 | 78.8° | 60.1° |
| C10 | C11 | C15 | H2 | 40.4° | 60.0° |
| C10 | C11 | C17 | H9 | 21.0° | 60.0° |
| C10 | C11 | C17 | H10 | 139.8° | 60.0° |
| C11 | C10 | H11 | H12 | 117.1° | 119.9° |
| C11 | C10 | C7 | H20 | 61.1° | 55.3° |
| C17 | C11 | C15 | H13 | 122.8° | 120.0° |
| C11 | C17 | C12 | H9 | 120.5° | 120.0° |
| C11 | C17 | C12 | H10 | 120.5° | 120.0° |
| C11 | C17 | C12 | C16 | 179.9° | 60.0° |
| C11 | C17 | C12 | C13 | 58.3° | 60.0° |
| C17 | C11 | C15 | C14 | 42.0° | 60.0° |
| C17 | C11 | C15 | H1 | 162.4° | 180.0° |
| C17 | C11 | C15 | H2 | 78.4° | 60.0° |
| C11 | C17 | C12 | H3 | 61.1° | 180.0° |
| C11 | C17 | H9 | H10 | 118.2° | 120.0° |
| C17 | C11 | C10 | H11 | 175.1° | 54.2° |
| C17 | C11 | C10 | H12 | 66.8° | 174.1° |
| C15 | C11 | C17 | C12 | 16.1° | 60.0° |
| C11 | C15 | C14 | H1 | 120.4° | 120.0° |
| C11 | C15 | C14 | H2 | 120.4° | 120.0° |
| C11 | C15 | C14 | C13 | 59.4° | 60.0° |
| C11 | C15 | H1 | H2 | 118.8° | 120.0° |
| C15 | C11 | C17 | H9 | 136.7° | 180.0° |
| C15 | C11 | C17 | H10 | 104.4° | 60.0° |
| C15 | C11 | C10 | H11 | 64.5° | 65.8° |
| C15 | C11 | C10 | H12 | 53.6° | 54.1° |
| C11 | C15 | C14 | H14 | 61.0° | 60.0° |
| C11 | C15 | C14 | H15 | 179.7° | 180.0° |
| C17 | C12 | C16 | C13 | 122.2° | 120.0° |
| C17 | C12 | C16 | H3 | 119.1° | 120.0° |
| C17 | C12 | C13 | H3 | 119.5° | 120.0° |
| C17 | C12 | C13 | C14 | 40.5° | 60.0° |
| C17 | C12 | C13 | H4 | 161.2° | 60.0° |
| C17 | C12 | C13 | H5 | 80.1° | 180.0° |
| C17 | C12 | C16 | H6 | 180.0° | 60.0° |
| C17 | C12 | C16 | H7 | 60.0° | 180.0° |
| C17 | C12 | C16 | H8 | 60.0° | 60.0° |
| C12 | C17 | H9 | H10 | 118.3° | 120.0° |
| C12 | C17 | C11 | H13 | 139.0° | 60.0° |
| C16 | C12 | C13 | H3 | 118.7° | 120.0° |
| C16 | C12 | C13 | C14 | 162.3° | 60.0° |
| C16 | C12 | C13 | H4 | 77.0° | 180.0° |
| C16 | C12 | C13 | H5 | 41.6° | 60.0° |
| C12 | C16 | H6 | H7 | 120.0° | 120.0° |
| C12 | C16 | H6 | H8 | 120.0° | 120.0° |
| C12 | C16 | H7 | H8 | 120.0° | 120.1° |
| C16 | C12 | C17 | H9 | 59.6° | 60.0° |
| C16 | C12 | C17 | H10 | 59.3° | 180.0° |
| C12 | C13 | C14 | C15 | 16.2° | 60.0° |
| C12 | C13 | C14 | H4 | 120.7° | 120.1° |
| C12 | C13 | C14 | H5 | 120.6° | 120.0° |
| C12 | C13 | H4 | H5 | 118.0° | 120.0° |
| C13 | C12 | C16 | H6 | 57.8° | 60.0° |
| C13 | C12 | C16 | H7 | 177.8° | 60.0° |
| C13 | C12 | C16 | H8 | 62.2° | 180.0° |
| C13 | C12 | C17 | H9 | 178.8° | 180.0° |
| C13 | C12 | C17 | H10 | 62.3° | 60.0° |
| C12 | C13 | C14 | H14 | 104.2° | 60.0° |
| C12 | C13 | C14 | H15 | 136.5° | 180.0° |
| C15 | C14 | C13 | H14 | 120.3° | 120.0° |
| C15 | C14 | C13 | H15 | 120.3° | 120.1° |
| C14 | C15 | H1 | H2 | 118.7° | 120.0° |
| C15 | C14 | C13 | H4 | 104.5° | 60.1° |
| C15 | C14 | C13 | H5 | 136.8° | 180.0° |
| C14 | C15 | C11 | H13 | 80.8° | 60.0° |
| C15 | C14 | H14 | H15 | 119.0° | 120.0° |
| C13 | C14 | C15 | H1 | 179.8° | 180.0° |
| C13 | C14 | C15 | H2 | 61.0° | 60.0° |
| C14 | C13 | C12 | H3 | 79.0° | 180.0° |
| C14 | C13 | H4 | H5 | 118.0° | 119.9° |
| C13 | C14 | H14 | H15 | 119.0° | 120.0° |
| H1 | C15 | C11 | H13 | 39.6° | 60.0° |
| H1 | C15 | C14 | H14 | 59.5° | 60.0° |
| H1 | C15 | C14 | H15 | 59.9° | 60.0° |
| H2 | C15 | C11 | H13 | 158.8° | 180.0° |
| H2 | C15 | C14 | H14 | 178.6° | 180.0° |
| H2 | C15 | C14 | H15 | 59.3° | 60.0° |
| H3 | C12 | C13 | H4 | 41.7° | 60.0° |
| H3 | C12 | C13 | H5 | 160.4° | 60.0° |
| H3 | C12 | C16 | H6 | 60.9° | 180.0° |
| H3 | C12 | C16 | H7 | 59.0° | 60.1° |
| H3 | C12 | C16 | H8 | 179.1° | 60.0° |
| H3 | C12 | C17 | H9 | 59.4° | 60.0° |
| H3 | C12 | C17 | H10 | 178.3° | 60.0° |
| H4 | C13 | C14 | H14 | 135.2° | 179.9° |
| H4 | C13 | C14 | H15 | 15.8° | 60.0° |
| H5 | C13 | C14 | H14 | 16.5° | 60.0° |
| H5 | C13 | C14 | H15 | 102.9° | 59.9° |
| H6 | C16 | H7 | H8 | 120.0° | 119.9° |
| H9 | C17 | C11 | H13 | 100.5° | 60.0° |
| H10 | C17 | C11 | H13 | 18.4° | 180.0° |
| H11 | C10 | C11 | H13 | 53.7° | 174.2° |
| H11 | C10 | C7 | H20 | 177.9° | 64.7° |
| H12 | C10 | C11 | H13 | 171.9° | 65.9° |
| H12 | C10 | C7 | H20 | 59.8° | 175.3° |
| H18 | C6 | C7 | H20 | 173.2° | 169.5° |
| H19 | C6 | C7 | H20 | 53.7° | 50.0° |
