AKJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C14 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| C13 | C12 | sing | 1.51Å | 1.51Å | |
| O4 | C12 | doub | 1.21Å | 1.22Å | |
| C12 | C5 | sing | 1.47Å | 1.51Å | |
| C5 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C8 | sing | 1.55Å | 1.51Å | |
| C11 | C10 | sing | 1.55Å | 1.52Å | |
| C8 | O2 | sing | 1.43Å | 1.42Å | |
| C8 | C9 | sing | 1.54Å | 1.52Å | |
| C3 | O2 | sing | 1.36Å | 1.37Å | |
| C3 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | O3 | sing | 1.44Å | 1.43Å | |
| C7 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | O3 | sing | 1.43Å | 1.42Å | |
| C2 | O1 | sing | 1.36Å | 1.38Å | |
| O1 | C1 | sing | 1.43Å | 1.43Å | |
| F2 | C1 | sing | 1.40Å | 1.36Å | |
| C1 | F1 | sing | 1.40Å | 1.36Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C14 | C15 | 111.1° | 109.5° |
| C16 | C14 | C13 | 112.1° | 109.4° |
| C16 | C14 | H10 | 107.5° | 109.4° |
| C14 | C16 | H11 | 109.5° | 109.5° |
| C14 | C16 | H12 | 109.4° | 109.5° |
| C14 | C16 | H13 | 109.5° | 109.5° |
| C15 | C14 | C13 | 110.9° | 109.5° |
| C15 | C14 | H10 | 107.5° | 109.5° |
| C14 | C15 | H18 | 109.5° | 109.4° |
| C14 | C15 | H19 | 109.5° | 109.4° |
| C14 | C15 | H20 | 109.4° | 109.5° |
| C14 | C13 | C12 | 107.7° | 109.5° |
| C13 | C14 | H10 | 107.5° | 109.5° |
| C14 | C13 | H16 | 109.9° | 109.5° |
| C14 | C13 | H17 | 109.9° | 109.5° |
| C13 | C12 | O4 | 116.9° | 120.0° |
| C13 | C12 | C5 | 123.3° | 120.0° |
| C12 | C13 | H16 | 109.9° | 109.5° |
| C12 | C13 | H17 | 109.9° | 109.5° |
| O4 | C12 | C5 | 119.7° | 120.0° |
| C12 | C5 | C4 | 117.1° | 120.1° |
| C12 | C5 | C6 | 124.3° | 120.1° |
| C4 | C5 | C6 | 118.7° | 119.8° |
| C5 | C4 | C3 | 120.5° | 119.8° |
| C5 | C4 | H2 | 119.7° | 120.1° |
| C5 | C6 | C7 | 120.5° | 120.0° |
| C5 | C6 | H3 | 119.7° | 120.0° |
| C4 | C3 | O2 | 121.9° | 120.0° |
| C4 | C3 | C2 | 121.1° | 120.0° |
| C3 | C4 | H2 | 119.8° | 120.1° |
| C6 | C7 | C2 | 120.0° | 120.2° |
| C7 | C6 | H3 | 119.7° | 120.1° |
| C6 | C7 | H4 | 120.0° | 119.9° |
| C8 | C11 | C10 | 102.1° | 100.9° |
| C11 | C8 | O2 | 109.1° | 110.8° |
| C11 | C8 | C9 | 105.1° | 102.3° |
| C11 | C8 | H5 | 110.9° | 111.1° |
| C8 | C11 | H8 | 111.3° | 111.1° |
| C8 | C11 | H9 | 111.3° | 111.1° |
| C11 | C10 | O3 | 107.1° | 105.1° |
| C11 | C10 | H6 | 110.1° | 110.3° |
| C11 | C10 | H7 | 110.1° | 110.4° |
| C10 | C11 | H8 | 111.3° | 111.1° |
| C10 | C11 | H9 | 111.3° | 111.1° |
| O2 | C8 | C9 | 108.5° | 110.9° |
| C8 | O2 | C3 | 122.3° | 117.0° |
| O2 | C8 | H5 | 112.2° | 110.7° |
| C8 | C9 | O3 | 106.0° | 107.6° |
| C9 | C8 | H5 | 110.8° | 110.8° |
| C8 | C9 | H14 | 110.3° | 109.9° |
| C8 | C9 | H15 | 110.3° | 109.8° |
| O2 | C3 | C2 | 117.0° | 120.0° |
| C3 | C2 | C7 | 119.2° | 120.2° |
| C3 | C2 | O1 | 115.6° | 119.9° |
| C10 | O3 | C9 | 110.7° | 110.0° |
| O3 | C10 | H6 | 110.0° | 110.3° |
| O3 | C10 | H7 | 110.1° | 110.3° |
| C7 | C2 | O1 | 125.2° | 119.9° |
| C2 | C7 | H4 | 120.0° | 119.9° |
| O3 | C9 | H14 | 110.3° | 109.8° |
| O3 | C9 | H15 | 110.3° | 109.8° |
| C2 | O1 | C1 | 124.2° | 117.0° |
| O1 | C1 | F2 | 108.6° | 109.5° |
| O1 | C1 | F1 | 110.2° | 109.5° |
| O1 | C1 | H1 | 108.9° | 109.5° |
| F2 | C1 | F1 | 109.6° | 109.4° |
| F2 | C1 | H1 | 109.8° | 109.5° |
| F1 | C1 | H1 | 109.8° | 109.5° |
| H6 | C10 | H7 | 109.5° | 110.3° |
| H8 | C11 | H9 | 109.5° | 111.0° |
| H11 | C16 | H12 | 109.5° | 109.5° |
| H11 | C16 | H13 | 109.5° | 109.5° |
| H12 | C16 | H13 | 109.5° | 109.4° |
| H14 | C9 | H15 | 109.5° | 109.9° |
| H16 | C13 | H17 | 109.5° | 109.4° |
| H18 | C15 | H19 | 109.4° | 109.5° |
| H18 | C15 | H20 | 109.5° | 109.5° |
| H19 | C15 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C14 | C15 | C13 | 125.4° | 120.0° |
| C16 | C14 | C15 | H10 | 117.3° | 120.0° |
| C16 | C14 | C13 | H10 | 117.9° | 120.0° |
| C16 | C14 | C13 | C12 | 179.7° | 175.0° |
| C14 | C16 | H11 | H12 | 120.0° | 120.0° |
| C14 | C16 | H11 | H13 | 120.0° | 120.0° |
| C14 | C16 | H12 | H13 | 120.0° | 120.0° |
| C16 | C14 | C13 | H16 | 60.0° | 55.0° |
| C16 | C14 | C13 | H17 | 60.5° | 65.0° |
| C16 | C14 | C15 | H18 | 180.0° | 60.0° |
| C16 | C14 | C15 | H19 | 60.0° | 60.0° |
| C16 | C14 | C15 | H20 | 60.0° | 180.0° |
| C15 | C14 | C13 | H10 | 117.3° | 120.1° |
| C15 | C14 | C13 | C12 | 55.0° | 65.0° |
| C15 | C14 | C16 | H11 | 180.0° | 60.0° |
| C15 | C14 | C16 | H12 | 60.0° | 180.0° |
| C15 | C14 | C16 | H13 | 60.0° | 60.0° |
| C15 | C14 | C13 | H16 | 64.8° | 175.0° |
| C15 | C14 | C13 | H17 | 174.7° | 55.0° |
| C14 | C15 | H18 | H19 | 120.0° | 119.9° |
| C14 | C15 | H18 | H20 | 120.0° | 120.0° |
| C14 | C15 | H19 | H20 | 120.0° | 120.0° |
| C14 | C13 | C12 | H16 | 119.7° | 120.0° |
| C14 | C13 | C12 | H17 | 119.7° | 120.0° |
| C14 | C13 | C12 | O4 | 66.6° | 0.0° |
| C14 | C13 | C12 | C5 | 111.8° | 180.0° |
| C13 | C14 | C16 | H11 | 55.3° | 60.0° |
| C13 | C14 | C16 | H12 | 64.8° | 60.0° |
| C13 | C14 | C16 | H13 | 175.3° | 180.0° |
| C14 | C13 | H16 | H17 | 120.8° | 120.0° |
| C13 | C14 | C15 | H18 | 54.6° | 60.0° |
| C13 | C14 | C15 | H19 | 174.6° | 180.0° |
| C13 | C14 | C15 | H20 | 65.4° | 60.1° |
| C13 | C12 | O4 | C5 | 178.5° | 180.0° |
| C13 | C12 | C5 | C4 | 178.6° | 180.0° |
| C13 | C12 | C5 | C6 | 1.7° | 0.0° |
| C12 | C13 | C14 | H10 | 62.3° | 55.0° |
| C12 | C13 | H16 | H17 | 120.8° | 120.0° |
| O4 | C12 | C5 | C4 | 0.2° | 0.0° |
| O4 | C12 | C5 | C6 | 179.9° | 180.0° |
| O4 | C12 | C13 | H16 | 173.6° | 120.0° |
| O4 | C12 | C13 | H17 | 53.1° | 120.0° |
| C12 | C5 | C4 | C6 | 179.7° | 180.0° |
| C12 | C5 | C4 | C3 | 179.0° | 180.0° |
| C12 | C5 | C6 | C7 | 179.2° | 180.0° |
| C12 | C5 | C4 | H2 | 1.0° | 0.0° |
| C12 | C5 | C6 | H3 | 0.8° | 0.1° |
| C5 | C12 | C13 | H16 | 7.9° | 60.0° |
| C5 | C12 | C13 | H17 | 128.5° | 60.0° |
| C5 | C4 | C3 | H2 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.6° | 0.1° |
| C5 | C4 | C3 | O2 | 179.5° | 180.0° |
| C5 | C4 | C3 | C2 | 0.6° | 0.2° |
| C4 | C5 | C6 | H3 | 179.5° | 180.0° |
| C6 | C5 | C4 | C3 | 0.8° | 0.0° |
| C5 | C6 | C7 | H3 | 180.0° | 179.9° |
| C5 | C6 | C7 | C2 | 0.2° | 0.3° |
| C6 | C5 | C4 | H2 | 179.2° | 179.9° |
| C5 | C6 | C7 | H4 | 179.8° | 180.0° |
| C4 | C3 | O2 | C8 | 1.0° | 5.3° |
| C4 | C3 | O2 | C2 | 179.9° | 179.8° |
| C4 | C3 | C2 | C7 | 0.3° | 0.5° |
| C4 | C3 | C2 | O1 | 179.8° | 179.7° |
| C6 | C7 | C2 | C3 | 0.1° | 0.6° |
| C6 | C7 | C2 | H4 | 180.0° | 179.7° |
| C6 | C7 | C2 | O1 | 180.0° | 179.7° |
| C8 | C11 | C10 | H8 | 118.8° | 117.9° |
| C8 | C11 | C10 | H9 | 118.8° | 117.9° |
| C11 | C8 | O2 | C9 | 114.0° | 112.8° |
| C11 | C8 | O2 | H5 | 123.2° | 123.7° |
| C11 | C8 | C9 | H5 | 119.9° | 118.4° |
| C11 | C8 | O2 | C3 | 87.5° | 162.0° |
| C8 | C11 | C10 | O3 | 26.3° | 36.5° |
| C11 | C8 | C9 | O3 | 22.8° | 21.4° |
| C8 | C11 | C10 | H6 | 145.9° | 82.5° |
| C8 | C11 | C10 | H7 | 93.3° | 155.4° |
| C8 | C11 | H8 | H9 | 123.4° | 124.3° |
| C11 | C8 | C9 | H14 | 142.2° | 98.1° |
| C11 | C8 | C9 | H15 | 96.7° | 140.9° |
| C10 | C11 | C8 | O2 | 86.8° | 152.4° |
| C10 | C11 | C8 | C9 | 29.4° | 34.2° |
| C11 | C10 | O3 | H6 | 119.6° | 118.9° |
| C11 | C10 | O3 | H7 | 119.6° | 119.0° |
| C11 | C10 | O3 | C9 | 13.1° | 24.4° |
| C10 | C11 | C8 | H5 | 149.2° | 84.1° |
| C11 | C10 | H6 | H7 | 121.1° | 122.2° |
| C10 | C11 | H8 | H9 | 123.5° | 124.2° |
| O2 | C8 | C9 | H5 | 123.6° | 123.4° |
| C8 | O2 | C3 | C2 | 179.1° | 174.9° |
| O2 | C8 | C9 | O3 | 93.8° | 139.6° |
| O2 | C8 | C11 | H8 | 154.4° | 89.8° |
| O2 | C8 | C11 | H9 | 32.0° | 34.4° |
| O2 | C8 | C9 | H14 | 25.6° | 20.1° |
| O2 | C8 | C9 | H15 | 146.7° | 100.9° |
| C9 | C8 | O2 | C3 | 158.5° | 85.1° |
| C8 | C9 | O3 | C10 | 6.0° | 1.7° |
| C8 | C9 | O3 | H14 | 119.5° | 119.6° |
| C8 | C9 | O3 | H15 | 119.5° | 119.5° |
| C9 | C8 | C11 | H8 | 89.4° | 152.0° |
| C9 | C8 | C11 | H9 | 148.2° | 83.8° |
| C8 | C9 | H14 | H15 | 121.6° | 121.0° |
| O2 | C3 | C2 | C7 | 179.8° | 179.7° |
| O2 | C3 | C2 | O1 | 0.1° | 0.1° |
| O2 | C3 | C4 | H2 | 0.5° | 0.1° |
| C3 | O2 | C8 | H5 | 35.8° | 38.3° |
| C3 | C2 | C7 | O1 | 179.9° | 179.7° |
| C3 | C2 | O1 | C1 | 170.7° | 180.0° |
| C2 | C3 | C4 | H2 | 179.4° | 179.7° |
| C3 | C2 | C7 | H4 | 179.9° | 179.8° |
| O3 | C10 | H6 | H7 | 121.1° | 122.1° |
| O3 | C10 | C11 | H8 | 92.5° | 154.4° |
| O3 | C10 | C11 | H9 | 145.1° | 81.5° |
| C10 | O3 | C9 | H14 | 125.5° | 121.2° |
| C10 | O3 | C9 | H15 | 113.4° | 117.8° |
| C7 | C2 | O1 | C1 | 9.2° | 0.3° |
| C2 | C7 | C6 | H3 | 179.8° | 179.8° |
| O3 | C9 | C8 | H5 | 142.6° | 97.0° |
| C9 | O3 | C10 | H6 | 132.7° | 94.5° |
| C9 | O3 | C10 | H7 | 106.6° | 143.4° |
| O3 | C9 | H14 | H15 | 121.6° | 120.9° |
| C2 | O1 | C1 | F2 | 64.4° | 60.0° |
| C2 | O1 | C1 | F1 | 55.7° | 60.0° |
| C2 | O1 | C1 | H1 | 176.1° | 180.0° |
| O1 | C2 | C7 | H4 | 0.0° | 0.0° |
| O1 | C1 | F2 | F1 | 120.5° | 120.0° |
| O1 | C1 | F2 | H1 | 118.9° | 120.0° |
| O1 | C1 | F1 | H1 | 119.9° | 120.0° |
| F2 | C1 | F1 | H1 | 120.6° | 120.0° |
| H3 | C6 | C7 | H4 | 0.2° | 0.1° |
| H5 | C8 | C11 | H8 | 30.4° | 33.8° |
| H5 | C8 | C11 | H9 | 92.0° | 158.0° |
| H5 | C8 | C9 | H14 | 97.9° | 143.4° |
| H5 | C8 | C9 | H15 | 23.2° | 22.4° |
| H6 | C10 | C11 | H8 | 27.1° | 35.4° |
| H6 | C10 | C11 | H9 | 95.3° | 159.6° |
| H7 | C10 | C11 | H8 | 147.9° | 86.7° |
| H7 | C10 | C11 | H9 | 25.5° | 37.5° |
| H10 | C14 | C16 | H11 | 62.7° | 180.0° |
| H10 | C14 | C16 | H12 | 177.3° | 60.0° |
| H10 | C14 | C16 | H13 | 57.3° | 60.0° |
| H10 | C14 | C13 | H16 | 177.9° | 65.0° |
| H10 | C14 | C13 | H17 | 57.4° | 175.1° |
| H10 | C14 | C15 | H18 | 62.7° | 179.9° |
| H10 | C14 | C15 | H19 | 57.3° | 60.0° |
| H10 | C14 | C15 | H20 | 177.3° | 60.0° |
| H11 | C16 | H12 | H13 | 120.0° | 120.0° |
| H18 | C15 | H19 | H20 | 120.0° | 120.1° |
