WMT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C2 | C3 | sing | 1.52Å | 1.52Å | |
| C2 | O8 | sing | 1.45Å | 1.47Å | |
| C3 | C4 | sing | 1.52Å | 1.52Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | F1 | sing | 1.40Å | 1.41Å | |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C6 | O1 | doub | 1.21Å | 1.21Å | |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| C7 | O2 | sing | 1.43Å | 1.41Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C8 | O3 | sing | 1.43Å | 1.43Å | |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| C10 | O4 | sing | 1.43Å | 1.43Å | |
| O4 | C11 | sing | 1.36Å | 1.36Å | |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C16 | doub | 1.41Å | 1.40Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | O5 | sing | 1.36Å | 1.37Å | |
| C13 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | O6 | sing | 1.36Å | 1.35Å | |
| C15 | C16 | sing | 1.40Å | 1.41Å | Aromatic |
| C16 | C17 | sing | 1.47Å | 1.49Å | |
| C17 | O7 | doub | 1.22Å | 1.20Å | |
| C17 | O8 | sing | 1.34Å | 1.34Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.10Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.10Å | 1.10Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| C14 | H18 | sing | 1.08Å | 1.08Å | |
| C10 | H14 | sing | 1.10Å | 1.10Å | |
| C10 | H15 | sing | 1.08Å | 1.10Å | |
| C2 | H4 | sing | 1.11Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.10Å | 1.10Å | |
| O2 | H9 | sing | 0.97Å | 0.95Å | |
| O3 | H11 | sing | 0.97Å | 0.95Å | |
| O5 | H17 | sing | 0.97Å | 0.95Å | |
| O6 | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 112.2° | 111.9° |
| C1 | C2 | O8 | 108.6° | 110.2° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C1 | C2 | H4 | 109.9° | 107.6° |
| C3 | C2 | O8 | 105.5° | 111.5° |
| C2 | C3 | C4 | 117.4° | 112.5° |
| C2 | C3 | H6 | 107.5° | 108.9° |
| C2 | C3 | H5 | 107.4° | 109.8° |
| C3 | C2 | H4 | 109.9° | 107.9° |
| C2 | O8 | C17 | 118.8° | 120.8° |
| O8 | C2 | H4 | 110.6° | 107.6° |
| C3 | C4 | C5 | 114.2° | 109.2° |
| C4 | C3 | H6 | 107.4° | 108.6° |
| C4 | C3 | H5 | 107.5° | 109.5° |
| C3 | C4 | H7 | 108.2° | 110.2° |
| C3 | C4 | H41 | 108.3° | 110.9° |
| C4 | C5 | F1 | 109.9° | 109.2° |
| C4 | C5 | C6 | 118.1° | 109.3° |
| C5 | C4 | H7 | 108.3° | 108.1° |
| C5 | C4 | H41 | 108.3° | 108.3° |
| C4 | C5 | H51 | 106.1° | 109.4° |
| F1 | C5 | C6 | 108.5° | 109.5° |
| F1 | C5 | H51 | 107.4° | 109.7° |
| C5 | C6 | O1 | 122.8° | 120.0° |
| C5 | C6 | C7 | 116.2° | 119.9° |
| C6 | C5 | H51 | 106.2° | 109.7° |
| O1 | C6 | C7 | 121.0° | 120.1° |
| C6 | C7 | O2 | 111.5° | 109.2° |
| C6 | C7 | C8 | 107.1° | 109.8° |
| C6 | C7 | H8 | 108.6° | 109.5° |
| O2 | C7 | C8 | 110.9° | 109.3° |
| O2 | C7 | H8 | 110.1° | 109.4° |
| C7 | O2 | H9 | 109.5° | 114.0° |
| C7 | C8 | O3 | 109.3° | 110.0° |
| C7 | C8 | C9 | 110.7° | 110.0° |
| C8 | C7 | H8 | 108.5° | 109.7° |
| C7 | C8 | H10 | 108.8° | 108.5° |
| O3 | C8 | C9 | 109.2° | 111.0° |
| O3 | C8 | H10 | 110.1° | 108.6° |
| C8 | O3 | H11 | 109.5° | 114.0° |
| C8 | C9 | C10 | 113.7° | 111.8° |
| C9 | C8 | H10 | 108.7° | 108.7° |
| C8 | C9 | H12 | 108.4° | 109.4° |
| C8 | C9 | H13 | 108.4° | 109.0° |
| C9 | C10 | O4 | 109.3° | 110.0° |
| C9 | C10 | H14 | 109.5° | 108.8° |
| C9 | C10 | H15 | 109.5° | 111.5° |
| C10 | C9 | H12 | 108.4° | 109.4° |
| C10 | C9 | H13 | 108.4° | 109.1° |
| C10 | O4 | C11 | 118.5° | 117.2° |
| O4 | C10 | H14 | 109.5° | 108.4° |
| O4 | C10 | H15 | 109.5° | 109.6° |
| O4 | C11 | C12 | 120.6° | 120.1° |
| O4 | C11 | C16 | 119.3° | 120.1° |
| C12 | C11 | C16 | 120.1° | 119.8° |
| C11 | C12 | C13 | 120.2° | 120.2° |
| C11 | C12 | H16 | 119.9° | 119.9° |
| C11 | C16 | C15 | 118.3° | 119.6° |
| C11 | C16 | C17 | 125.4° | 119.6° |
| C12 | C13 | O5 | 119.7° | 119.8° |
| C12 | C13 | C14 | 121.0° | 120.3° |
| C13 | C12 | H16 | 119.9° | 119.9° |
| O5 | C13 | C14 | 119.3° | 119.9° |
| C13 | O5 | H17 | 109.5° | 114.0° |
| C13 | C14 | C15 | 118.9° | 120.2° |
| C13 | C14 | H18 | 120.5° | 120.0° |
| C14 | C15 | O6 | 117.9° | 119.5° |
| C14 | C15 | C16 | 121.4° | 119.8° |
| C15 | C14 | H18 | 120.5° | 119.8° |
| O6 | C15 | C16 | 120.6° | 120.7° |
| C15 | O6 | H19 | 109.5° | 114.0° |
| C15 | C16 | C17 | 116.3° | 120.8° |
| C16 | C17 | O7 | 122.5° | 118.5° |
| C16 | C17 | O8 | 113.5° | 120.7° |
| O7 | C17 | O8 | 124.0° | 120.8° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H6 | C3 | H5 | 109.5° | 107.4° |
| H7 | C4 | H41 | 109.5° | 110.2° |
| H14 | C10 | H15 | 109.5° | 108.5° |
| H12 | C9 | H13 | 109.5° | 108.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | O8 | 118.1° | 123.9° |
| C1 | C2 | C3 | H4 | 122.6° | 118.1° |
| C1 | C2 | O8 | H4 | 120.7° | 117.0° |
| C1 | C2 | C3 | C4 | 155.3° | 16.6° |
| C1 | C2 | O8 | C17 | 64.4° | 82.8° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | H6 | 34.2° | 103.8° |
| C1 | C2 | C3 | H5 | 83.5° | 138.8° |
| C3 | C2 | O8 | H4 | 118.8° | 118.1° |
| C2 | C3 | C4 | H6 | 121.1° | 120.6° |
| C2 | C3 | C4 | H5 | 121.1° | 122.4° |
| C2 | C3 | C4 | C5 | 114.3° | 170.1° |
| C3 | C2 | O8 | C17 | 175.1° | 42.1° |
| C3 | C2 | C1 | H1 | 180.0° | 60.1° |
| C3 | C2 | C1 | H2 | 60.0° | 180.0° |
| C3 | C2 | C1 | H3 | 60.0° | 60.0° |
| C2 | C3 | H6 | H5 | 116.4° | 118.9° |
| C2 | C3 | C4 | H7 | 6.4° | 71.4° |
| C2 | C3 | C4 | H41 | 125.0° | 50.8° |
| O8 | C2 | C3 | C4 | 86.6° | 107.3° |
| C2 | O8 | C17 | C16 | 172.9° | 176.1° |
| C2 | O8 | C17 | O7 | 8.0° | 5.0° |
| O8 | C2 | C1 | H1 | 63.8° | 175.3° |
| O8 | C2 | C1 | H2 | 56.3° | 55.4° |
| O8 | C2 | C1 | H3 | 176.2° | 64.6° |
| O8 | C2 | C3 | H6 | 152.3° | 132.3° |
| O8 | C2 | C3 | H5 | 34.6° | 15.0° |
| C3 | C4 | C5 | H7 | 120.7° | 119.9° |
| C3 | C4 | C5 | H41 | 120.7° | 120.8° |
| C3 | C4 | C5 | F1 | 175.6° | 110.2° |
| C3 | C4 | C5 | C6 | 50.4° | 130.0° |
| C4 | C3 | H6 | H5 | 116.4° | 118.3° |
| C3 | C4 | H7 | H41 | 117.9° | 122.6° |
| C3 | C4 | C5 | H51 | 68.6° | 9.9° |
| C4 | C3 | C2 | H4 | 32.7° | 134.7° |
| C4 | C5 | F1 | C6 | 130.5° | 119.7° |
| C4 | C5 | F1 | H51 | 115.0° | 119.9° |
| C4 | C5 | C6 | H51 | 118.9° | 119.9° |
| C4 | C5 | C6 | O1 | 10.5° | 91.8° |
| C4 | C5 | C6 | C7 | 167.6° | 88.5° |
| C5 | C4 | C3 | H6 | 124.5° | 69.3° |
| C5 | C4 | C3 | H5 | 6.8° | 47.7° |
| C5 | C4 | H7 | H41 | 117.9° | 118.1° |
| F1 | C5 | C6 | H51 | 115.2° | 120.4° |
| F1 | C5 | C6 | O1 | 115.3° | 27.9° |
| F1 | C5 | C6 | C7 | 66.5° | 151.8° |
| F1 | C5 | C4 | H7 | 63.7° | 9.7° |
| F1 | C5 | C4 | H41 | 54.9° | 129.0° |
| C5 | C6 | O1 | C7 | 178.1° | 179.7° |
| C5 | C6 | C7 | O2 | 177.7° | 100.9° |
| C5 | C6 | C7 | C8 | 56.2° | 139.3° |
| C6 | C5 | C4 | H7 | 171.0° | 110.2° |
| C6 | C5 | C4 | H41 | 70.3° | 9.2° |
| C5 | C6 | C7 | H8 | 60.7° | 18.8° |
| O1 | C6 | C7 | O2 | 0.4° | 78.8° |
| O1 | C6 | C7 | C8 | 121.9° | 41.0° |
| O1 | C6 | C5 | H51 | 129.4° | 148.3° |
| O1 | C6 | C7 | H8 | 121.1° | 161.5° |
| C6 | C7 | O2 | C8 | 119.2° | 120.1° |
| C6 | C7 | O2 | H8 | 120.7° | 119.8° |
| C6 | C7 | C8 | H8 | 117.0° | 120.4° |
| C6 | C7 | C8 | O3 | 168.5° | 41.1° |
| C6 | C7 | C8 | C9 | 71.2° | 163.7° |
| C7 | C6 | C5 | H51 | 48.7° | 31.4° |
| C6 | C7 | C8 | H10 | 48.2° | 77.5° |
| C6 | C7 | O2 | H9 | 0.2° | 60.0° |
| O2 | C7 | C8 | H8 | 121.1° | 119.9° |
| O2 | C7 | C8 | O3 | 69.6° | 160.8° |
| O2 | C7 | C8 | C9 | 50.7° | 76.6° |
| O2 | C7 | C8 | H10 | 170.1° | 42.2° |
| C7 | C8 | O3 | C9 | 121.2° | 122.0° |
| C7 | C8 | O3 | H10 | 119.5° | 118.6° |
| C7 | C8 | C9 | H10 | 119.5° | 118.6° |
| C7 | C8 | C9 | C10 | 165.0° | 92.9° |
| C7 | C8 | C9 | H12 | 74.3° | 28.3° |
| C7 | C8 | C9 | H13 | 44.4° | 146.4° |
| C8 | C7 | O2 | H9 | 119.5° | 179.9° |
| C7 | C8 | O3 | H11 | 180.0° | 180.0° |
| O3 | C8 | C9 | H10 | 120.2° | 119.4° |
| O3 | C8 | C9 | C10 | 74.6° | 29.0° |
| O3 | C8 | C7 | H8 | 51.5° | 79.3° |
| O3 | C8 | C9 | H12 | 46.1° | 150.3° |
| O3 | C8 | C9 | H13 | 164.8° | 91.7° |
| C8 | C9 | C10 | H12 | 120.6° | 121.3° |
| C8 | C9 | C10 | H13 | 120.6° | 120.6° |
| C8 | C9 | C10 | O4 | 89.3° | 99.8° |
| C9 | C8 | C7 | H8 | 171.8° | 43.3° |
| C8 | C9 | C10 | H14 | 30.7° | 141.7° |
| C8 | C9 | C10 | H15 | 150.7° | 22.1° |
| C8 | C9 | H12 | H13 | 118.0° | 118.6° |
| C9 | C8 | O3 | H11 | 58.8° | 58.0° |
| C9 | C10 | O4 | H14 | 120.0° | 118.9° |
| C9 | C10 | O4 | H15 | 120.0° | 122.9° |
| C9 | C10 | O4 | C11 | 176.9° | 176.1° |
| C10 | C9 | C8 | H10 | 45.6° | 148.4° |
| C9 | C10 | H14 | H15 | 120.1° | 121.5° |
| C10 | C9 | H12 | H13 | 118.1° | 118.7° |
| C10 | O4 | C11 | C12 | 2.1° | 81.2° |
| C10 | O4 | C11 | C16 | 177.5° | 99.3° |
| O4 | C10 | H14 | H15 | 120.1° | 119.0° |
| O4 | C10 | C9 | H12 | 150.1° | 21.5° |
| O4 | C10 | C9 | H13 | 31.3° | 139.6° |
| O4 | C11 | C12 | C16 | 179.6° | 179.5° |
| O4 | C11 | C12 | C13 | 179.8° | 179.0° |
| O4 | C11 | C16 | C15 | 179.6° | 178.1° |
| O4 | C11 | C16 | C17 | 0.0° | 2.8° |
| O4 | C11 | C12 | H16 | 0.3° | 1.0° |
| C11 | O4 | C10 | H14 | 56.9° | 57.2° |
| C11 | O4 | C10 | H15 | 63.2° | 61.0° |
| C11 | C12 | C13 | H16 | 180.0° | 180.0° |
| C11 | C12 | C13 | O5 | 179.9° | 179.7° |
| C11 | C12 | C13 | C14 | 0.2° | 0.3° |
| C12 | C11 | C16 | C15 | 0.0° | 1.4° |
| C12 | C11 | C16 | C17 | 179.6° | 177.7° |
| C16 | C11 | C12 | C13 | 0.2° | 0.5° |
| C11 | C16 | C15 | C14 | 0.1° | 1.4° |
| C11 | C16 | C15 | O6 | 179.9° | 178.8° |
| C11 | C16 | C15 | C17 | 179.6° | 179.1° |
| C11 | C16 | C17 | O7 | 179.4° | 9.7° |
| C11 | C16 | C17 | O8 | 1.5° | 169.2° |
| C16 | C11 | C12 | H16 | 179.8° | 179.5° |
| C12 | C13 | O5 | C14 | 179.8° | 180.0° |
| C12 | C13 | C14 | C15 | 0.1° | 0.3° |
| C12 | C13 | C14 | H18 | 179.9° | 179.7° |
| C12 | C13 | O5 | H17 | 180.0° | 90.0° |
| O5 | C13 | C14 | C15 | 180.0° | 179.8° |
| O5 | C13 | C12 | H16 | 0.1° | 0.3° |
| O5 | C13 | C14 | H18 | 0.0° | 0.3° |
| C13 | C14 | C15 | H18 | 180.0° | 180.0° |
| C13 | C14 | C15 | O6 | 180.0° | 179.7° |
| C13 | C14 | C15 | C16 | 0.0° | 0.6° |
| C14 | C13 | C12 | H16 | 179.8° | 179.7° |
| C14 | C13 | O5 | H17 | 0.1° | 90.0° |
| C14 | C15 | O6 | C16 | 180.0° | 179.7° |
| C14 | C15 | C16 | C17 | 179.7° | 177.6° |
| C14 | C15 | O6 | H19 | 179.8° | 90.0° |
| O6 | C15 | C16 | C17 | 0.3° | 2.1° |
| O6 | C15 | C14 | H18 | 0.0° | 0.3° |
| C15 | C16 | C17 | O7 | 1.0° | 169.4° |
| C15 | C16 | C17 | O8 | 178.1° | 11.7° |
| C16 | C15 | C14 | H18 | 180.0° | 179.4° |
| C16 | C15 | O6 | H19 | 0.2° | 89.7° |
| C16 | C17 | O7 | O8 | 179.0° | 178.9° |
| C17 | O8 | C2 | H4 | 56.4° | 160.2° |
| H1 | C1 | H2 | H3 | 120.0° | 120.1° |
| H1 | C1 | C2 | H4 | 57.4° | 58.3° |
| H2 | C1 | C2 | H4 | 177.4° | 61.7° |
| H3 | C1 | C2 | H4 | 62.6° | 178.3° |
| H6 | C3 | C4 | H7 | 114.8° | 49.2° |
| H6 | C3 | C4 | H41 | 3.9° | 171.4° |
| H6 | C3 | C2 | H4 | 88.4° | 14.3° |
| H5 | C3 | C4 | H7 | 127.5° | 166.2° |
| H5 | C3 | C4 | H41 | 113.8° | 71.6° |
| H5 | C3 | C2 | H4 | 153.9° | 103.0° |
| H7 | C4 | C5 | H51 | 52.1° | 129.7° |
| H41 | C4 | C5 | H51 | 170.7° | 110.9° |
| H8 | C7 | C8 | H10 | 68.8° | 162.1° |
| H8 | C7 | O2 | H9 | 120.5° | 59.8° |
| H10 | C8 | C9 | H12 | 166.2° | 90.3° |
| H10 | C8 | C9 | H13 | 75.1° | 27.7° |
| H10 | C8 | O3 | H11 | 60.5° | 61.5° |
| H14 | C10 | C9 | H12 | 90.0° | 97.0° |
| H14 | C10 | C9 | H13 | 151.3° | 21.0° |
| H15 | C10 | C9 | H12 | 30.1° | 143.4° |
| H15 | C10 | C9 | H13 | 88.7° | 98.6° |
