EQC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | O3 | sing | 1.43Å | 1.44Å | |
| O3 | C11 | sing | 1.36Å | 1.36Å | |
| C11 | C12 | doub | 1.39Å | 1.37Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.41Å | Aromatic |
| O2 | C10 | sing | 1.36Å | 1.35Å | |
| O2 | C19 | sing | 1.43Å | 1.43Å | |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C5 | sing | 1.51Å | 1.51Å | |
| C5 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | C2 | sing | 1.54Å | 1.53Å | |
| C1 | O1 | sing | 1.46Å | 1.46Å | |
| C2 | C3 | sing | 1.55Å | 1.53Å | |
| C15 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| O1 | C4 | sing | 1.34Å | 1.36Å | |
| O5 | C16 | sing | 1.36Å | 1.38Å | |
| C14 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.52Å | 1.50Å | |
| C3 | C6 | sing | 1.53Å | 1.53Å | |
| C7 | C6 | sing | 1.51Å | 1.51Å | |
| C7 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | O6 | doub | 1.21Å | 1.20Å | |
| C17 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| C17 | O4 | sing | 1.36Å | 1.36Å | |
| O4 | C21 | sing | 1.43Å | 1.44Å | |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C3 | 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 | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C2 | H17 | sing | 1.09Å | 1.10Å | |
| C20 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H19 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H22 | sing | 1.09Å | 1.10Å | |
| C21 | H23 | sing | 1.09Å | 1.10Å | |
| O5 | H24 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | O3 | C11 | 116.8° | 117.0° |
| O3 | C20 | H18 | 109.5° | 109.5° |
| O3 | C20 | H19 | 109.5° | 109.5° |
| O3 | C20 | H20 | 109.5° | 109.4° |
| O3 | C11 | C12 | 124.8° | 120.0° |
| O3 | C11 | C10 | 114.9° | 120.1° |
| C12 | C11 | C10 | 120.2° | 119.9° |
| C11 | C12 | C13 | 118.8° | 120.0° |
| C11 | C12 | H7 | 120.6° | 120.0° |
| C11 | C10 | O2 | 114.2° | 120.1° |
| C11 | C10 | C9 | 120.6° | 119.9° |
| C10 | O2 | C19 | 115.8° | 117.0° |
| O2 | C10 | C9 | 125.1° | 120.0° |
| O2 | C19 | H14 | 109.5° | 109.5° |
| O2 | C19 | H15 | 109.5° | 109.5° |
| O2 | C19 | H16 | 109.5° | 109.5° |
| C12 | C13 | C8 | 121.5° | 120.2° |
| C13 | C12 | H7 | 120.6° | 120.0° |
| C12 | C13 | H8 | 119.3° | 119.9° |
| C10 | C9 | C8 | 119.5° | 120.0° |
| C10 | C9 | H6 | 120.2° | 120.1° |
| C13 | C8 | C9 | 119.3° | 120.1° |
| C13 | C8 | C5 | 121.3° | 119.9° |
| C8 | C13 | H8 | 119.2° | 119.9° |
| C9 | C8 | C5 | 119.4° | 120.0° |
| C8 | C9 | H6 | 120.2° | 120.0° |
| C8 | C5 | C2 | 110.6° | 109.5° |
| C8 | C5 | H2 | 109.2° | 109.5° |
| C8 | C5 | H3 | 109.2° | 109.5° |
| C5 | C2 | C1 | 108.6° | 110.7° |
| C5 | C2 | C3 | 113.6° | 110.7° |
| C2 | C5 | H2 | 109.2° | 109.5° |
| C2 | C5 | H3 | 109.2° | 109.5° |
| C5 | C2 | H17 | 110.8° | 110.8° |
| C2 | C1 | O1 | 104.7° | 105.1° |
| C1 | C2 | C3 | 101.8° | 103.1° |
| C2 | C1 | H10 | 110.7° | 110.4° |
| C2 | C1 | H11 | 110.7° | 110.3° |
| C1 | C2 | H17 | 110.8° | 110.7° |
| C1 | O1 | C4 | 109.8° | 108.6° |
| O1 | C1 | H10 | 110.7° | 110.4° |
| O1 | C1 | H11 | 110.6° | 110.1° |
| C2 | C3 | C4 | 102.8° | 104.6° |
| C2 | C3 | C6 | 116.8° | 110.4° |
| C2 | C3 | H9 | 109.0° | 110.5° |
| C3 | C2 | H17 | 110.8° | 110.6° |
| C14 | C15 | C16 | 118.9° | 120.0° |
| C15 | C14 | C7 | 122.4° | 120.2° |
| C15 | C14 | H1 | 118.8° | 119.9° |
| C14 | C15 | H12 | 120.5° | 120.1° |
| C15 | C16 | O5 | 120.0° | 120.1° |
| C15 | C16 | C17 | 119.3° | 119.9° |
| C16 | C15 | H12 | 120.6° | 119.9° |
| O1 | C4 | C3 | 110.2° | 108.1° |
| O1 | C4 | O6 | 121.5° | 126.0° |
| O5 | C16 | C17 | 120.7° | 120.0° |
| C16 | O5 | H24 | 109.5° | 114.0° |
| C14 | C7 | C6 | 120.6° | 119.9° |
| C14 | C7 | C18 | 117.8° | 120.1° |
| C7 | C14 | H1 | 118.8° | 120.0° |
| C16 | C17 | C18 | 121.0° | 119.8° |
| C16 | C17 | O4 | 115.0° | 120.1° |
| C4 | C3 | C6 | 109.6° | 110.4° |
| C3 | C4 | O6 | 128.3° | 125.9° |
| C4 | C3 | H9 | 109.3° | 110.4° |
| C3 | C6 | C7 | 112.7° | 109.5° |
| C3 | C6 | H4 | 108.7° | 109.5° |
| C3 | C6 | H5 | 108.7° | 109.5° |
| C6 | C3 | H9 | 109.0° | 110.4° |
| C6 | C7 | C18 | 121.5° | 119.9° |
| C7 | C6 | H4 | 108.6° | 109.5° |
| C7 | C6 | H5 | 108.6° | 109.5° |
| C7 | C18 | C17 | 120.6° | 120.0° |
| C7 | C18 | H13 | 119.7° | 120.0° |
| C18 | C17 | O4 | 124.0° | 120.0° |
| C17 | C18 | H13 | 119.7° | 120.0° |
| C17 | O4 | C21 | 118.0° | 117.0° |
| O4 | C21 | H21 | 109.5° | 109.5° |
| O4 | C21 | H22 | 109.5° | 109.4° |
| O4 | C21 | H23 | 109.5° | 109.5° |
| H2 | C5 | H3 | 109.5° | 109.4° |
| H4 | C6 | H5 | 109.5° | 109.5° |
| H10 | C1 | H11 | 109.5° | 110.3° |
| H14 | C19 | H15 | 109.5° | 109.4° |
| H14 | C19 | H16 | 109.4° | 109.5° |
| H15 | C19 | H16 | 109.5° | 109.5° |
| H18 | C20 | H19 | 109.5° | 109.5° |
| H18 | C20 | H20 | 109.5° | 109.5° |
| H19 | C20 | H20 | 109.4° | 109.4° |
| H21 | C21 | H22 | 109.5° | 109.4° |
| H21 | C21 | H23 | 109.5° | 109.5° |
| H22 | C21 | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | O3 | C11 | C12 | 2.6° | 0.0° |
| C20 | O3 | C11 | C10 | 179.8° | 179.8° |
| O3 | C20 | H18 | H19 | 120.0° | 120.1° |
| O3 | C20 | H18 | H20 | 120.0° | 120.0° |
| O3 | C20 | H19 | H20 | 120.0° | 120.0° |
| O3 | C11 | C12 | C10 | 177.5° | 179.8° |
| O3 | C11 | C10 | O2 | 4.1° | 0.2° |
| O3 | C11 | C12 | C13 | 177.1° | 179.8° |
| O3 | C11 | C10 | C9 | 179.2° | 179.8° |
| O3 | C11 | C12 | H7 | 2.9° | 0.2° |
| C11 | O3 | C20 | H18 | 180.0° | 60.1° |
| C11 | O3 | C20 | H19 | 60.0° | 60.0° |
| C11 | O3 | C20 | H20 | 60.0° | 180.0° |
| C12 | C11 | C10 | O2 | 178.1° | 180.0° |
| C11 | C12 | C13 | H7 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 1.5° | 0.1° |
| C11 | C12 | C13 | C8 | 1.2° | 0.0° |
| C11 | C12 | C13 | H8 | 178.8° | 180.0° |
| C11 | C10 | O2 | C9 | 176.5° | 180.0° |
| C11 | C10 | O2 | C19 | 176.4° | 180.0° |
| C10 | C11 | C12 | C13 | 0.4° | 0.0° |
| C11 | C10 | C9 | C8 | 2.6° | 0.0° |
| C11 | C10 | C9 | H6 | 177.4° | 179.9° |
| C10 | C11 | C12 | H7 | 179.6° | 179.9° |
| O2 | C10 | C9 | C8 | 178.9° | 180.0° |
| O2 | C10 | C9 | H6 | 1.2° | 0.1° |
| C10 | O2 | C19 | H14 | 180.0° | 60.0° |
| C10 | O2 | C19 | H15 | 60.0° | 180.0° |
| C10 | O2 | C19 | H16 | 60.0° | 60.0° |
| C19 | O2 | C10 | C9 | 7.1° | 0.0° |
| O2 | C19 | H14 | H15 | 120.0° | 120.0° |
| O2 | C19 | H14 | H16 | 120.0° | 120.0° |
| O2 | C19 | H15 | H16 | 120.0° | 120.0° |
| C12 | C13 | C8 | H8 | 180.0° | 180.0° |
| C12 | C13 | C8 | C9 | 0.1° | 0.0° |
| C12 | C13 | C8 | C5 | 180.0° | 180.0° |
| C10 | C9 | C8 | C13 | 1.8° | 0.0° |
| C10 | C9 | C8 | H6 | 180.0° | 179.9° |
| C10 | C9 | C8 | C5 | 178.1° | 180.0° |
| C13 | C8 | C9 | C5 | 179.9° | 180.0° |
| C13 | C8 | C5 | C2 | 93.9° | 90.0° |
| C13 | C8 | C5 | H2 | 26.3° | 30.0° |
| C13 | C8 | C5 | H3 | 145.9° | 150.0° |
| C13 | C8 | C9 | H6 | 178.2° | 180.0° |
| C8 | C13 | C12 | H7 | 178.8° | 180.0° |
| C9 | C8 | C5 | C2 | 86.2° | 90.0° |
| C9 | C8 | C5 | H2 | 153.6° | 150.0° |
| C9 | C8 | C5 | H3 | 34.0° | 30.0° |
| C9 | C8 | C13 | H8 | 179.9° | 180.0° |
| C8 | C5 | C2 | H2 | 120.2° | 120.0° |
| C8 | C5 | C2 | H3 | 120.1° | 120.0° |
| C8 | C5 | C2 | C1 | 76.8° | 66.4° |
| C8 | C5 | C2 | C3 | 170.7° | 179.9° |
| C8 | C5 | H2 | H3 | 119.5° | 120.0° |
| C5 | C8 | C9 | H6 | 1.9° | 0.1° |
| C5 | C8 | C13 | H8 | 0.0° | 0.0° |
| C8 | C5 | C2 | H17 | 45.2° | 56.7° |
| C5 | C2 | C1 | C3 | 120.1° | 118.4° |
| C5 | C2 | C1 | H17 | 122.0° | 123.2° |
| C5 | C2 | C1 | O1 | 151.8° | 136.0° |
| C5 | C2 | C3 | H17 | 125.6° | 123.2° |
| C5 | C2 | C3 | C4 | 146.6° | 118.0° |
| C5 | C2 | C3 | C6 | 93.3° | 123.2° |
| C2 | C5 | H2 | H3 | 119.5° | 120.0° |
| C5 | C2 | C3 | H9 | 30.6° | 0.8° |
| C5 | C2 | C1 | H10 | 89.0° | 104.9° |
| C5 | C2 | C1 | H11 | 32.6° | 17.3° |
| C2 | C1 | O1 | H10 | 119.2° | 119.1° |
| C2 | C1 | O1 | H11 | 119.2° | 118.8° |
| C1 | C2 | C3 | H17 | 117.9° | 118.3° |
| C2 | C1 | O1 | C4 | 21.5° | 32.1° |
| C1 | C2 | C3 | C4 | 30.0° | 0.4° |
| C1 | C2 | C3 | C6 | 150.1° | 118.4° |
| C1 | C2 | C5 | H2 | 43.4° | 53.6° |
| C1 | C2 | C5 | H3 | 163.0° | 173.6° |
| C1 | C2 | C3 | H9 | 85.9° | 119.2° |
| C2 | C1 | H10 | H11 | 122.3° | 122.2° |
| O1 | C1 | C2 | C3 | 31.7° | 17.6° |
| C1 | O1 | C4 | C3 | 1.6° | 33.0° |
| C1 | O1 | C4 | O6 | 179.8° | 146.8° |
| O1 | C1 | H10 | H11 | 122.2° | 122.0° |
| O1 | C1 | C2 | H17 | 86.2° | 100.7° |
| C2 | C3 | C4 | O1 | 18.8° | 20.2° |
| C2 | C3 | C4 | C6 | 125.0° | 118.8° |
| C2 | C3 | C4 | H9 | 115.7° | 118.8° |
| C2 | C3 | C6 | H9 | 124.0° | 122.4° |
| C2 | C3 | C6 | C7 | 63.3° | 178.3° |
| C2 | C3 | C4 | O6 | 159.3° | 159.6° |
| C3 | C2 | C5 | H2 | 69.1° | 60.1° |
| C3 | C2 | C5 | H3 | 50.6° | 59.9° |
| C2 | C3 | C6 | H4 | 57.1° | 61.7° |
| C2 | C3 | C6 | H5 | 176.2° | 58.3° |
| C3 | C2 | C1 | H10 | 150.9° | 136.7° |
| C3 | C2 | C1 | H11 | 87.5° | 101.1° |
| C14 | C15 | C16 | H12 | 180.0° | 179.9° |
| C14 | C15 | C16 | O5 | 178.7° | 179.9° |
| C15 | C14 | C7 | H1 | 180.0° | 179.7° |
| C14 | C15 | C16 | C17 | 0.5° | 0.0° |
| C15 | C14 | C7 | C6 | 179.8° | 179.7° |
| C15 | C14 | C7 | C18 | 3.4° | 0.3° |
| C15 | C16 | O5 | C17 | 179.2° | 180.0° |
| C16 | C15 | C14 | C7 | 2.6° | 0.0° |
| C15 | C16 | C17 | C18 | 0.5° | 0.2° |
| C15 | C16 | C17 | O4 | 179.8° | 180.0° |
| C16 | C15 | C14 | H1 | 177.4° | 179.7° |
| C15 | C16 | O5 | H24 | 180.0° | 90.0° |
| O1 | C4 | C3 | O6 | 178.0° | 179.8° |
| O1 | C4 | C3 | C6 | 143.7° | 98.6° |
| O1 | C4 | C3 | H9 | 96.9° | 139.0° |
| C4 | O1 | C1 | H10 | 140.8° | 151.2° |
| C4 | O1 | C1 | H11 | 97.7° | 86.7° |
| O5 | C16 | C17 | C18 | 179.8° | 179.8° |
| O5 | C16 | C17 | O4 | 0.6° | 0.0° |
| O5 | C16 | C15 | H12 | 1.3° | 0.0° |
| C14 | C7 | C6 | C3 | 114.4° | 90.0° |
| C14 | C7 | C6 | C18 | 176.6° | 180.0° |
| C14 | C7 | C18 | C17 | 2.3° | 0.6° |
| C14 | C7 | C6 | H4 | 6.1° | 150.0° |
| C14 | C7 | C6 | H5 | 125.1° | 30.0° |
| C7 | C14 | C15 | H12 | 177.4° | 179.9° |
| C14 | C7 | C18 | H13 | 177.7° | 180.0° |
| C16 | C17 | C18 | C7 | 0.4° | 0.6° |
| C16 | C17 | C18 | O4 | 179.7° | 179.8° |
| C16 | C17 | O4 | C21 | 176.5° | 180.0° |
| C17 | C16 | C15 | H12 | 179.4° | 179.9° |
| C16 | C17 | C18 | H13 | 179.6° | 180.0° |
| C17 | C16 | O5 | H24 | 0.8° | 90.0° |
| C4 | C3 | C6 | H9 | 119.6° | 122.4° |
| C4 | C3 | C6 | C7 | 179.7° | 66.5° |
| C4 | C3 | C6 | H4 | 59.3° | 53.5° |
| C4 | C3 | C6 | H5 | 59.8° | 173.5° |
| C4 | C3 | C2 | H17 | 87.9° | 118.8° |
| C3 | C6 | C7 | H4 | 120.5° | 120.0° |
| C3 | C6 | C7 | H5 | 120.5° | 120.0° |
| C3 | C6 | C7 | C18 | 69.0° | 90.0° |
| C6 | C3 | C4 | O6 | 34.3° | 81.6° |
| C3 | C6 | H4 | H5 | 118.6° | 120.0° |
| C6 | C3 | C2 | H17 | 32.2° | 0.0° |
| C6 | C7 | C18 | C17 | 179.0° | 179.4° |
| C6 | C7 | C14 | H1 | 0.2° | 0.0° |
| C7 | C6 | H4 | H5 | 118.5° | 120.0° |
| C7 | C6 | C3 | H9 | 60.7° | 55.9° |
| C6 | C7 | C18 | H13 | 1.0° | 0.0° |
| C7 | C18 | C17 | H13 | 180.0° | 179.4° |
| C7 | C18 | C17 | O4 | 179.3° | 179.7° |
| C18 | C7 | C14 | H1 | 176.6° | 180.0° |
| C18 | C7 | C6 | H4 | 170.5° | 30.0° |
| C18 | C7 | C6 | H5 | 51.5° | 150.0° |
| O6 | C4 | C3 | H9 | 85.0° | 40.7° |
| C18 | C17 | O4 | C21 | 3.1° | 0.2° |
| O4 | C17 | C18 | H13 | 0.7° | 0.2° |
| C17 | O4 | C21 | H21 | 180.0° | 59.9° |
| C17 | O4 | C21 | H22 | 60.0° | 60.0° |
| C17 | O4 | C21 | H23 | 60.0° | 180.0° |
| O4 | C21 | H21 | H22 | 120.0° | 119.9° |
| O4 | C21 | H21 | H23 | 120.0° | 120.1° |
| O4 | C21 | H22 | H23 | 120.0° | 120.0° |
| H1 | C14 | C15 | H12 | 2.6° | 0.2° |
| H2 | C5 | C2 | H17 | 165.4° | 176.8° |
| H3 | C5 | C2 | H17 | 75.0° | 63.3° |
| H4 | C6 | C3 | H9 | 178.9° | 175.9° |
| H5 | C6 | C3 | H9 | 59.8° | 64.1° |
| H7 | C12 | C13 | H8 | 1.2° | 0.0° |
| H9 | C3 | C2 | H17 | 156.2° | 122.4° |
| H10 | C1 | C2 | H17 | 33.0° | 18.4° |
| H11 | C1 | C2 | H17 | 154.6° | 140.6° |
| H14 | C19 | H15 | H16 | 120.0° | 119.9° |
| H18 | C20 | H19 | H20 | 120.0° | 120.0° |
| H21 | C21 | H22 | H23 | 120.0° | 120.0° |
