A1JKW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C12 | sing | 1.51Å | 1.50Å | |
| C12 | C14 | sing | 1.51Å | 1.50Å | |
| C12 | C11 | doub | 1.31Å | 1.33Å | |
| O2 | C4 | doub | 1.22Å | 1.21Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| O1 | C4 | sing | 1.34Å | 1.37Å | |
| O1 | C3 | sing | 1.34Å | 1.37Å | |
| O3 | C8 | sing | 1.36Å | 1.34Å | |
| C11 | C10 | sing | 1.51Å | 1.51Å | |
| C10 | C9 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | sing | 1.51Å | 1.50Å | |
| C4 | C5 | sing | 1.40Å | 1.45Å | |
| C3 | C21 | doub | 1.35Å | 1.37Å | |
| C8 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C5 | C20 | doub | 1.38Å | 1.40Å | |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| C21 | C20 | sing | 1.41Å | 1.44Å | |
| C21 | C22 | sing | 1.51Å | 1.51Å | |
| C7 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | O4 | sing | 1.36Å | 1.35Å | |
| C15 | C16 | doub | 1.41Å | 1.41Å | Aromatic |
| C20 | O7 | sing | 1.35Å | 1.34Å | |
| C19 | C16 | sing | 1.41Å | 1.41Å | Aromatic |
| C19 | O6 | sing | 1.36Å | 1.36Å | |
| C16 | C17 | sing | 1.46Å | 1.48Å | |
| C17 | O5 | doub | 1.21Å | 1.22Å | |
| C17 | C18 | sing | 1.51Å | 1.49Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C22 | H25 | sing | 1.09Å | 1.10Å | |
| C22 | H26 | sing | 1.09Å | 1.10Å | |
| C22 | H24 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| O3 | H8 | sing | 0.97Å | 0.95Å | |
| O4 | H18 | sing | 0.97Å | 0.95Å | |
| O6 | H22 | sing | 0.97Å | 0.95Å | |
| O7 | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C12 | C14 | 114.6° | 120.0° |
| C13 | C12 | C11 | 122.9° | 120.0° |
| C12 | C13 | H14 | 109.5° | 109.4° |
| C12 | C13 | H12 | 109.5° | 109.5° |
| C12 | C13 | H13 | 109.5° | 109.5° |
| C14 | C12 | C11 | 122.5° | 120.0° |
| C12 | C14 | H15 | 109.5° | 109.5° |
| C12 | C14 | H17 | 109.5° | 109.5° |
| C12 | C14 | H16 | 109.4° | 109.5° |
| C12 | C11 | C10 | 127.8° | 120.0° |
| C12 | C11 | H11 | 116.1° | 120.0° |
| O2 | C4 | O1 | 114.8° | 119.9° |
| O2 | C4 | C5 | 127.3° | 119.9° |
| C1 | C2 | C3 | 111.2° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C1 | C2 | H4 | 109.1° | 109.5° |
| C1 | C2 | H5 | 109.0° | 109.5° |
| C4 | O1 | C3 | 122.9° | 121.4° |
| O1 | C4 | C5 | 117.9° | 120.1° |
| O1 | C3 | C2 | 111.9° | 119.4° |
| O1 | C3 | C21 | 121.5° | 121.2° |
| O3 | C8 | C9 | 118.8° | 119.8° |
| O3 | C8 | C7 | 119.8° | 119.8° |
| C8 | O3 | H8 | 109.5° | 114.0° |
| C11 | C10 | C9 | 109.6° | 109.5° |
| C11 | C10 | H10 | 109.4° | 109.5° |
| C11 | C10 | H9 | 109.5° | 109.5° |
| C10 | C11 | H11 | 116.1° | 120.0° |
| C10 | C9 | C8 | 118.7° | 119.9° |
| C10 | C9 | C15 | 122.2° | 119.9° |
| C9 | C10 | H10 | 109.5° | 109.4° |
| C9 | C10 | H9 | 109.4° | 109.5° |
| C2 | C3 | C21 | 126.6° | 119.4° |
| C3 | C2 | H4 | 109.0° | 109.4° |
| C3 | C2 | H5 | 109.1° | 109.5° |
| C4 | C5 | C6 | 119.8° | 120.6° |
| C4 | C5 | C20 | 119.2° | 118.9° |
| C3 | C21 | C20 | 118.5° | 119.8° |
| C3 | C21 | C22 | 122.8° | 120.1° |
| C9 | C8 | C7 | 121.4° | 120.5° |
| C8 | C9 | C15 | 119.0° | 120.2° |
| C8 | C7 | C6 | 120.6° | 119.9° |
| C8 | C7 | C19 | 118.9° | 120.2° |
| C9 | C15 | O4 | 120.8° | 120.1° |
| C9 | C15 | C16 | 120.8° | 119.8° |
| C6 | C5 | C20 | 120.9° | 120.6° |
| C5 | C6 | C7 | 120.5° | 109.5° |
| C5 | C6 | H6 | 106.6° | 109.5° |
| C5 | C6 | H7 | 106.6° | 109.5° |
| C5 | C20 | C21 | 120.1° | 118.7° |
| C5 | C20 | O7 | 123.2° | 120.7° |
| C6 | C7 | C19 | 120.3° | 119.9° |
| C7 | C6 | H6 | 106.7° | 109.5° |
| C7 | C6 | H7 | 106.7° | 109.5° |
| C20 | C21 | C22 | 118.7° | 120.1° |
| C21 | C20 | O7 | 116.7° | 120.7° |
| C21 | C22 | H25 | 109.5° | 109.5° |
| C21 | C22 | H26 | 109.5° | 109.4° |
| C21 | C22 | H24 | 109.4° | 109.5° |
| C7 | C19 | C16 | 121.2° | 119.8° |
| C7 | C19 | O6 | 119.0° | 120.1° |
| O4 | C15 | C16 | 118.3° | 120.1° |
| C15 | O4 | H18 | 109.5° | 114.0° |
| C15 | C16 | C19 | 118.5° | 119.6° |
| C15 | C16 | C17 | 118.7° | 120.2° |
| C20 | O7 | H23 | 109.5° | 114.0° |
| C16 | C19 | O6 | 119.6° | 120.1° |
| C19 | C16 | C17 | 122.8° | 120.2° |
| C19 | O6 | H22 | 109.5° | 114.0° |
| C16 | C17 | O5 | 118.6° | 120.0° |
| C16 | C17 | C18 | 122.8° | 120.0° |
| O5 | C17 | C18 | 118.6° | 120.0° |
| C17 | C18 | H19 | 109.5° | 109.5° |
| C17 | C18 | H20 | 109.5° | 109.5° |
| C17 | C18 | H21 | 109.5° | 109.5° |
| H3 | C1 | H1 | 109.5° | 109.5° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H10 | C10 | H9 | 109.4° | 109.4° |
| H14 | C13 | H12 | 109.5° | 109.5° |
| H14 | C13 | H13 | 109.4° | 109.4° |
| H12 | C13 | H13 | 109.5° | 109.5° |
| H15 | C14 | H17 | 109.5° | 109.5° |
| H15 | C14 | H16 | 109.5° | 109.5° |
| H17 | C14 | H16 | 109.5° | 109.4° |
| H19 | C18 | H20 | 109.5° | 109.4° |
| H19 | C18 | H21 | 109.5° | 109.5° |
| H20 | C18 | H21 | 109.5° | 109.5° |
| H4 | C2 | H5 | 109.5° | 109.4° |
| H25 | C22 | H26 | 109.5° | 109.5° |
| H25 | C22 | H24 | 109.4° | 109.5° |
| H26 | C22 | H24 | 109.5° | 109.5° |
| H6 | C6 | H7 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | C14 | C11 | 178.8° | 180.0° |
| C13 | C12 | C11 | C10 | 4.0° | 172.0° |
| C13 | C12 | C11 | H11 | 176.0° | 8.0° |
| C12 | C13 | H14 | H12 | 120.0° | 120.0° |
| C12 | C13 | H14 | H13 | 120.0° | 120.0° |
| C12 | C13 | H12 | H13 | 120.0° | 120.1° |
| C13 | C12 | C14 | H15 | 180.0° | 175.9° |
| C13 | C12 | C14 | H17 | 60.0° | 55.9° |
| C13 | C12 | C14 | H16 | 60.0° | 64.1° |
| C14 | C12 | C11 | C10 | 174.6° | 8.0° |
| C14 | C12 | C11 | H11 | 5.4° | 172.0° |
| C14 | C12 | C13 | H14 | 180.0° | 90.0° |
| C14 | C12 | C13 | H12 | 60.0° | 150.0° |
| C14 | C12 | C13 | H13 | 60.0° | 29.9° |
| C12 | C14 | H15 | H17 | 120.0° | 120.0° |
| C12 | C14 | H15 | H16 | 120.0° | 120.0° |
| C12 | C14 | H17 | H16 | 120.0° | 120.0° |
| C12 | C11 | C10 | H11 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 127.9° | 127.5° |
| C12 | C11 | C10 | H10 | 7.9° | 112.6° |
| C12 | C11 | C10 | H9 | 112.0° | 7.4° |
| C11 | C12 | C13 | H14 | 1.3° | 90.0° |
| C11 | C12 | C13 | H12 | 118.8° | 29.9° |
| C11 | C12 | C13 | H13 | 121.2° | 150.0° |
| C11 | C12 | C14 | H15 | 1.2° | 4.1° |
| C11 | C12 | C14 | H17 | 121.2° | 124.1° |
| C11 | C12 | C14 | H16 | 118.8° | 115.9° |
| O2 | C4 | O1 | C5 | 178.6° | 180.0° |
| O2 | C4 | O1 | C3 | 178.2° | 179.8° |
| O2 | C4 | C5 | C6 | 2.9° | 0.0° |
| O2 | C4 | C5 | C20 | 178.4° | 180.0° |
| C1 | C2 | C3 | O1 | 64.6° | 85.0° |
| C1 | C2 | C3 | H4 | 120.3° | 120.0° |
| C1 | C2 | C3 | H5 | 120.3° | 120.1° |
| C1 | C2 | C3 | C21 | 112.9° | 95.0° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| C2 | C1 | H3 | H2 | 120.0° | 119.9° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C1 | C2 | H4 | H5 | 119.2° | 120.1° |
| C4 | O1 | C3 | C2 | 178.9° | 179.7° |
| C4 | O1 | C3 | C21 | 1.2° | 0.2° |
| O1 | C4 | C5 | C6 | 178.8° | 180.0° |
| O1 | C4 | C5 | C20 | 0.1° | 0.1° |
| O1 | C3 | C2 | C21 | 177.5° | 180.0° |
| C3 | O1 | C4 | C5 | 0.3° | 0.2° |
| O1 | C3 | C21 | C20 | 1.5° | 0.0° |
| O1 | C3 | C21 | C22 | 179.0° | 180.0° |
| O1 | C3 | C2 | H4 | 175.2° | 155.0° |
| O1 | C3 | C2 | H5 | 55.7° | 35.1° |
| O3 | C8 | C9 | C10 | 2.0° | 0.5° |
| O3 | C8 | C9 | C7 | 178.1° | 179.5° |
| O3 | C8 | C9 | C15 | 180.0° | 180.0° |
| O3 | C8 | C7 | C6 | 4.3° | 0.2° |
| O3 | C8 | C7 | C19 | 178.5° | 179.7° |
| C11 | C10 | C9 | H10 | 120.0° | 120.0° |
| C11 | C10 | C9 | H9 | 120.0° | 120.1° |
| C11 | C10 | C9 | C8 | 93.1° | 90.0° |
| C11 | C10 | C9 | C15 | 84.9° | 90.6° |
| C11 | C10 | H10 | H9 | 120.0° | 120.0° |
| C10 | C9 | C8 | C15 | 178.0° | 179.5° |
| C10 | C9 | C8 | C7 | 179.9° | 180.0° |
| C10 | C9 | C15 | O4 | 1.2° | 0.3° |
| C10 | C9 | C15 | C16 | 179.6° | 180.0° |
| C9 | C10 | H10 | H9 | 119.9° | 120.0° |
| C9 | C10 | C11 | H11 | 52.1° | 52.5° |
| C2 | C3 | C21 | C20 | 178.8° | 180.0° |
| C2 | C3 | C21 | C22 | 1.7° | 0.0° |
| C3 | C2 | C1 | H3 | 180.0° | 180.0° |
| C3 | C2 | C1 | H1 | 60.0° | 60.0° |
| C3 | C2 | C1 | H2 | 60.0° | 60.0° |
| C3 | C2 | H4 | H5 | 119.2° | 119.9° |
| C4 | C5 | C6 | C20 | 178.7° | 179.9° |
| C4 | C5 | C6 | C7 | 94.7° | 85.8° |
| C4 | C5 | C20 | C21 | 0.3° | 0.3° |
| C4 | C5 | C20 | O7 | 177.6° | 179.9° |
| C4 | C5 | C6 | H6 | 26.8° | 34.2° |
| C4 | C5 | C6 | H7 | 143.7° | 154.2° |
| C3 | C21 | C20 | C5 | 1.1° | 0.3° |
| C3 | C21 | C20 | C22 | 179.5° | 180.0° |
| C3 | C21 | C20 | O7 | 178.5° | 180.0° |
| C21 | C3 | C2 | H4 | 7.3° | 25.0° |
| C21 | C3 | C2 | H5 | 126.8° | 145.0° |
| C3 | C21 | C22 | H25 | 180.0° | 147.2° |
| C3 | C21 | C22 | H26 | 60.0° | 27.1° |
| C3 | C21 | C22 | H24 | 60.0° | 92.8° |
| C9 | C8 | C7 | C6 | 177.6° | 179.7° |
| C9 | C8 | C7 | C19 | 3.4° | 0.2° |
| C8 | C9 | C15 | O4 | 179.2° | 179.8° |
| C8 | C9 | C15 | C16 | 1.7° | 0.5° |
| C8 | C9 | C10 | H10 | 27.0° | 30.0° |
| C8 | C9 | C10 | H9 | 146.9° | 150.0° |
| C9 | C8 | O3 | H8 | 152.0° | 84.1° |
| C7 | C8 | C9 | C15 | 1.9° | 0.5° |
| C8 | C7 | C6 | C5 | 88.5° | 94.4° |
| C8 | C7 | C6 | C19 | 174.2° | 179.9° |
| C8 | C7 | C19 | C16 | 4.8° | 0.1° |
| C8 | C7 | C19 | O6 | 179.1° | 180.0° |
| C8 | C7 | C6 | H6 | 33.1° | 25.6° |
| C8 | C7 | C6 | H7 | 150.0° | 145.5° |
| C7 | C8 | O3 | H8 | 26.1° | 96.4° |
| C9 | C15 | O4 | C16 | 179.2° | 179.7° |
| C9 | C15 | C16 | C19 | 3.0° | 0.3° |
| C9 | C15 | C16 | C17 | 179.2° | 179.7° |
| C15 | C9 | C10 | H10 | 155.1° | 149.5° |
| C15 | C9 | C10 | H9 | 35.1° | 29.5° |
| C9 | C15 | O4 | H18 | 178.7° | 90.3° |
| C5 | C6 | C7 | H6 | 121.6° | 120.0° |
| C5 | C6 | C7 | H7 | 121.5° | 120.0° |
| C6 | C5 | C20 | C21 | 178.4° | 179.7° |
| C5 | C6 | C7 | C19 | 97.3° | 85.7° |
| C6 | C5 | C20 | O7 | 1.1° | 0.0° |
| C5 | C6 | H6 | H7 | 115.0° | 120.0° |
| C20 | C5 | C6 | C7 | 86.6° | 94.2° |
| C5 | C20 | C21 | O7 | 177.5° | 179.7° |
| C5 | C20 | C21 | C22 | 179.4° | 179.7° |
| C20 | C5 | C6 | H6 | 151.8° | 145.8° |
| C20 | C5 | C6 | H7 | 35.0° | 25.9° |
| C5 | C20 | O7 | H23 | 180.0° | 175.5° |
| C6 | C7 | C19 | C16 | 179.0° | 180.0° |
| C6 | C7 | C19 | O6 | 4.9° | 0.1° |
| C7 | C6 | H6 | H7 | 115.0° | 120.0° |
| C20 | C21 | C22 | H25 | 0.5° | 32.8° |
| C20 | C21 | C22 | H26 | 120.5° | 152.8° |
| C20 | C21 | C22 | H24 | 119.5° | 87.2° |
| C21 | C20 | O7 | H23 | 2.6° | 4.8° |
| C22 | C21 | C20 | O7 | 2.0° | 0.1° |
| C21 | C22 | H25 | H26 | 120.0° | 120.0° |
| C21 | C22 | H25 | H24 | 120.0° | 120.0° |
| C21 | C22 | H26 | H24 | 120.0° | 120.0° |
| C7 | C19 | C16 | C15 | 4.6° | 0.0° |
| C7 | C19 | C16 | O6 | 176.1° | 180.0° |
| C7 | C19 | C16 | C17 | 177.8° | 180.0° |
| C19 | C7 | C6 | H6 | 141.1° | 154.3° |
| C19 | C7 | C6 | H7 | 24.2° | 34.4° |
| C7 | C19 | O6 | H22 | 180.0° | 85.3° |
| O4 | C15 | C16 | C19 | 177.8° | 180.0° |
| O4 | C15 | C16 | C17 | 0.1° | 0.0° |
| C15 | C16 | C19 | C17 | 177.6° | 180.0° |
| C15 | C16 | C19 | O6 | 179.3° | 180.0° |
| C15 | C16 | C17 | O5 | 1.2° | 85.4° |
| C15 | C16 | C17 | C18 | 178.9° | 94.6° |
| C16 | C15 | O4 | H18 | 0.5° | 90.0° |
| C19 | C16 | C17 | O5 | 178.8° | 94.6° |
| C19 | C16 | C17 | C18 | 3.5° | 85.4° |
| C16 | C19 | O6 | H22 | 3.9° | 94.7° |
| O6 | C19 | C16 | C17 | 1.7° | 0.1° |
| C16 | C17 | O5 | C18 | 177.8° | 180.0° |
| C16 | C17 | C18 | H19 | 177.7° | 5.0° |
| C16 | C17 | C18 | H20 | 62.3° | 125.0° |
| C16 | C17 | C18 | H21 | 57.7° | 115.0° |
| O5 | C17 | C18 | H19 | 0.0° | 174.9° |
| O5 | C17 | C18 | H20 | 120.0° | 55.0° |
| O5 | C17 | C18 | H21 | 120.0° | 65.0° |
| C17 | C18 | H19 | H20 | 120.0° | 120.0° |
| C17 | C18 | H19 | H21 | 120.0° | 120.1° |
| C17 | C18 | H20 | H21 | 120.0° | 120.0° |
| H3 | C1 | H1 | H2 | 120.0° | 120.1° |
| H3 | C1 | C2 | H4 | 59.8° | 60.1° |
| H3 | C1 | C2 | H5 | 59.7° | 60.0° |
| H1 | C1 | C2 | H4 | 60.2° | 60.0° |
| H1 | C1 | C2 | H5 | 179.7° | 180.0° |
| H2 | C1 | C2 | H4 | 179.8° | 180.0° |
| H2 | C1 | C2 | H5 | 60.3° | 60.0° |
| H10 | C10 | C11 | H11 | 172.1° | 67.5° |
| H9 | C10 | C11 | H11 | 68.0° | 172.6° |
| H14 | C13 | H12 | H13 | 119.9° | 120.0° |
| H15 | C14 | H17 | H16 | 120.0° | 120.0° |
| H19 | C18 | H20 | H21 | 120.0° | 120.0° |
| H25 | C22 | H26 | H24 | 120.0° | 120.0° |
