WED
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.56Å | |
| C1 | C3 | sing | 1.53Å | 1.56Å | |
| C1 | C4 | sing | 1.53Å | 1.55Å | |
| C1 | O5 | sing | 1.43Å | 1.44Å | |
| C2 | C6 | sing | 1.53Å | 1.54Å | |
| C2 | C7 | sing | 1.53Å | 1.55Å | |
| C3 | C8 | sing | 1.53Å | 1.53Å | |
| C4 | C9 | sing | 1.51Å | 1.51Å | |
| C6 | C10 | sing | 1.51Å | 1.53Å | |
| C7 | C11 | sing | 1.53Å | 1.51Å | |
| C8 | C11 | sing | 1.53Å | 1.55Å | |
| C9 | O12 | doub | 1.21Å | 1.26Å | |
| C9 | O13 | sing | 1.34Å | 1.32Å | |
| C10 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | C15 | sing | 1.38Å | 1.42Å | Aromatic |
| C14 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | CL17 | sing | 1.74Å | 1.72Å | |
| C15 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C19 | doub | 1.38Å | 1.36Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | H33 | sing | 1.09Å | 1.10Å | |
| C11 | H32 | sing | 1.09Å | 1.10Å | |
| C15 | H35 | sing | 1.08Å | 1.08Å | |
| C16 | H36 | sing | 1.08Å | 1.08Å | |
| C18 | H37 | sing | 1.08Å | 1.08Å | |
| C19 | H38 | sing | 1.08Å | 1.08Å | |
| C2 | H20 | sing | 1.09Å | 1.10Å | |
| C3 | H21 | sing | 1.09Å | 1.10Å | |
| C3 | H22 | sing | 1.09Å | 1.10Å | |
| C4 | H23 | sing | 1.09Å | 1.10Å | |
| C4 | H24 | sing | 1.09Å | 1.10Å | |
| O5 | H25 | sing | 0.97Å | 0.95Å | |
| C6 | H27 | sing | 1.09Å | 1.10Å | |
| C6 | H26 | sing | 1.09Å | 1.10Å | |
| C7 | H29 | sing | 1.09Å | 1.10Å | |
| C7 | H28 | sing | 1.09Å | 1.10Å | |
| C8 | H31 | sing | 1.09Å | 1.10Å | |
| C8 | H30 | sing | 1.09Å | 1.10Å | |
| O13 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 109.1° | 109.5° |
| C2 | C1 | C4 | 114.4° | 109.5° |
| C2 | C1 | O5 | 110.2° | 109.5° |
| C1 | C2 | C6 | 112.1° | 109.5° |
| C1 | C2 | C7 | 111.1° | 109.5° |
| C1 | C2 | H20 | 107.6° | 109.4° |
| C3 | C1 | C4 | 108.3° | 109.4° |
| C3 | C1 | O5 | 106.0° | 109.5° |
| C1 | C3 | C8 | 110.6° | 109.5° |
| C1 | C3 | H21 | 109.2° | 109.5° |
| C1 | C3 | H22 | 109.2° | 109.5° |
| C4 | C1 | O5 | 108.4° | 109.4° |
| C1 | C4 | C9 | 114.9° | 109.5° |
| C1 | C4 | H23 | 108.1° | 109.4° |
| C1 | C4 | H24 | 108.1° | 109.5° |
| C1 | O5 | H25 | 109.5° | 114.0° |
| C6 | C2 | C7 | 110.2° | 109.5° |
| C2 | C6 | C10 | 114.6° | 109.5° |
| C6 | C2 | H20 | 107.8° | 109.5° |
| C2 | C6 | H27 | 108.2° | 109.4° |
| C2 | C6 | H26 | 108.2° | 109.5° |
| C2 | C7 | C11 | 114.6° | 109.5° |
| C7 | C2 | H20 | 107.7° | 109.5° |
| C2 | C7 | H29 | 108.2° | 109.5° |
| C2 | C7 | H28 | 108.2° | 109.5° |
| C3 | C8 | C11 | 112.3° | 109.4° |
| C8 | C3 | H21 | 109.2° | 109.5° |
| C8 | C3 | H22 | 109.2° | 109.5° |
| C3 | C8 | H31 | 108.8° | 109.5° |
| C3 | C8 | H30 | 108.8° | 109.5° |
| C4 | C9 | O12 | 111.0° | 120.0° |
| C4 | C9 | O13 | 123.5° | 120.0° |
| C9 | C4 | H23 | 108.1° | 109.5° |
| C9 | C4 | H24 | 108.1° | 109.5° |
| C6 | C10 | C14 | 120.0° | 120.0° |
| C6 | C10 | C15 | 120.7° | 120.0° |
| C10 | C6 | H27 | 108.1° | 109.4° |
| C10 | C6 | H26 | 108.2° | 109.5° |
| C7 | C11 | C8 | 109.2° | 109.5° |
| C7 | C11 | H33 | 109.6° | 109.5° |
| C7 | C11 | H32 | 109.5° | 109.4° |
| C11 | C7 | H29 | 108.2° | 109.5° |
| C11 | C7 | H28 | 108.2° | 109.5° |
| C8 | C11 | H33 | 109.5° | 109.5° |
| C8 | C11 | H32 | 109.5° | 109.5° |
| C11 | C8 | H31 | 108.7° | 109.4° |
| C11 | C8 | H30 | 108.7° | 109.5° |
| O12 | C9 | O13 | 125.5° | 120.0° |
| C9 | O13 | H1 | 109.5° | 117.0° |
| C14 | C10 | C15 | 119.3° | 119.9° |
| C10 | C14 | C16 | 120.0° | 120.0° |
| C10 | C14 | CL17 | 122.9° | 120.0° |
| C10 | C15 | C18 | 119.3° | 120.0° |
| C10 | C15 | H35 | 120.4° | 120.0° |
| C16 | C14 | CL17 | 117.1° | 120.0° |
| C14 | C16 | C19 | 120.5° | 120.0° |
| C14 | C16 | H36 | 119.7° | 120.0° |
| C15 | C18 | C19 | 120.1° | 120.0° |
| C18 | C15 | H35 | 120.4° | 120.0° |
| C15 | C18 | H37 | 120.0° | 120.0° |
| C16 | C19 | C18 | 120.8° | 120.0° |
| C19 | C16 | H36 | 119.8° | 120.0° |
| C16 | C19 | H38 | 119.6° | 120.0° |
| C19 | C18 | H37 | 119.9° | 120.0° |
| C18 | C19 | H38 | 119.6° | 120.0° |
| H33 | C11 | H32 | 109.4° | 109.4° |
| H21 | C3 | H22 | 109.5° | 109.4° |
| H23 | C4 | H24 | 109.5° | 109.4° |
| H27 | C6 | H26 | 109.5° | 109.4° |
| H29 | C7 | H28 | 109.5° | 109.4° |
| H31 | C8 | H30 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | C4 | 125.1° | 120.0° |
| C2 | C1 | C3 | O5 | 118.7° | 120.0° |
| C2 | C1 | C4 | O5 | 123.5° | 120.0° |
| C1 | C2 | C6 | C7 | 124.3° | 120.0° |
| C1 | C2 | C6 | H20 | 118.3° | 120.0° |
| C1 | C2 | C7 | H20 | 117.6° | 119.9° |
| C2 | C1 | C3 | C8 | 57.4° | 60.0° |
| C2 | C1 | C4 | C9 | 76.8° | 179.1° |
| C1 | C2 | C6 | C10 | 170.3° | 175.0° |
| C1 | C2 | C7 | C11 | 54.2° | 59.9° |
| C2 | C1 | C3 | H21 | 177.6° | 60.0° |
| C2 | C1 | C3 | H22 | 62.8° | 180.0° |
| C2 | C1 | C4 | H23 | 162.4° | 59.1° |
| C2 | C1 | C4 | H24 | 44.0° | 60.8° |
| C2 | C1 | O5 | H25 | 180.0° | 180.0° |
| C1 | C2 | C6 | H27 | 69.0° | 55.0° |
| C1 | C2 | C6 | H26 | 49.5° | 64.9° |
| C1 | C2 | C7 | H29 | 175.0° | 180.0° |
| C1 | C2 | C7 | H28 | 66.5° | 60.0° |
| C3 | C1 | C4 | O5 | 114.6° | 120.0° |
| C3 | C1 | C2 | C6 | 69.7° | 180.0° |
| C3 | C1 | C2 | C7 | 54.1° | 60.0° |
| C1 | C3 | C8 | H21 | 120.2° | 120.0° |
| C1 | C3 | C8 | H22 | 120.2° | 120.0° |
| C3 | C1 | C4 | C9 | 161.3° | 59.1° |
| C1 | C3 | C8 | C11 | 59.2° | 60.0° |
| C3 | C1 | C2 | H20 | 171.8° | 60.0° |
| C1 | C3 | H21 | H22 | 119.5° | 120.0° |
| C3 | C1 | C4 | H23 | 40.5° | 60.9° |
| C3 | C1 | C4 | H24 | 77.9° | 179.1° |
| C3 | C1 | O5 | H25 | 62.1° | 60.0° |
| C1 | C3 | C8 | H31 | 61.3° | 60.0° |
| C1 | C3 | C8 | H30 | 179.6° | 180.0° |
| C4 | C1 | C2 | C6 | 168.8° | 60.0° |
| C4 | C1 | C2 | C7 | 67.3° | 180.0° |
| C4 | C1 | C3 | C8 | 67.7° | 180.0° |
| C1 | C4 | C9 | H23 | 120.8° | 120.0° |
| C1 | C4 | C9 | H24 | 120.8° | 120.0° |
| C1 | C4 | C9 | O12 | 179.3° | 6.3° |
| C1 | C4 | C9 | O13 | 3.0° | 173.7° |
| C4 | C1 | C2 | H20 | 50.4° | 60.0° |
| C4 | C1 | C3 | H21 | 52.4° | 60.0° |
| C4 | C1 | C3 | H22 | 172.1° | 60.0° |
| C1 | C4 | H23 | H24 | 117.5° | 119.9° |
| C4 | C1 | O5 | H25 | 54.0° | 60.0° |
| O5 | C1 | C2 | C6 | 46.3° | 60.0° |
| O5 | C1 | C2 | C7 | 170.1° | 60.0° |
| O5 | C1 | C3 | C8 | 176.1° | 60.0° |
| O5 | C1 | C4 | C9 | 46.7° | 60.9° |
| O5 | C1 | C2 | H20 | 72.1° | 180.0° |
| O5 | C1 | C3 | H21 | 63.8° | 180.0° |
| O5 | C1 | C3 | H22 | 55.9° | 60.0° |
| O5 | C1 | C4 | H23 | 74.1° | 179.1° |
| O5 | C1 | C4 | H24 | 167.5° | 59.2° |
| C6 | C2 | C7 | H20 | 117.4° | 120.0° |
| C2 | C6 | C10 | H27 | 120.8° | 120.0° |
| C2 | C6 | C10 | H26 | 120.8° | 120.1° |
| C6 | C2 | C7 | C11 | 70.7° | 180.0° |
| C2 | C6 | C10 | C14 | 80.7° | 85.0° |
| C2 | C6 | C10 | C15 | 97.1° | 95.2° |
| C2 | C6 | H27 | H26 | 117.6° | 120.0° |
| C6 | C2 | C7 | H29 | 50.0° | 60.0° |
| C6 | C2 | C7 | H28 | 168.5° | 60.0° |
| C7 | C2 | C6 | C10 | 65.4° | 65.0° |
| C2 | C7 | C11 | H29 | 120.8° | 120.0° |
| C2 | C7 | C11 | H28 | 120.7° | 120.0° |
| C2 | C7 | C11 | C8 | 53.1° | 60.0° |
| C2 | C7 | C11 | H33 | 66.9° | 180.0° |
| C2 | C7 | C11 | H32 | 173.1° | 60.0° |
| C7 | C2 | C6 | H27 | 55.4° | 175.0° |
| C7 | C2 | C6 | H26 | 173.9° | 55.1° |
| C2 | C7 | H29 | H28 | 117.7° | 120.0° |
| C3 | C8 | C11 | C7 | 55.4° | 60.0° |
| C3 | C8 | C11 | H31 | 120.4° | 120.0° |
| C3 | C8 | C11 | H30 | 120.4° | 120.0° |
| C3 | C8 | C11 | H33 | 64.6° | 180.0° |
| C3 | C8 | C11 | H32 | 175.4° | 60.1° |
| C8 | C3 | H21 | H22 | 119.4° | 119.9° |
| C3 | C8 | H31 | H30 | 118.7° | 120.0° |
| C4 | C9 | O12 | O13 | 177.6° | 180.0° |
| C9 | C4 | H23 | H24 | 117.5° | 120.0° |
| C4 | C9 | O13 | H1 | 177.3° | 180.0° |
| C6 | C10 | C14 | C15 | 177.9° | 179.8° |
| C6 | C10 | C14 | C16 | 179.0° | 179.7° |
| C6 | C10 | C14 | CL17 | 1.8° | 0.3° |
| C6 | C10 | C15 | C18 | 178.9° | 179.7° |
| C6 | C10 | C15 | H35 | 1.1° | 0.2° |
| C10 | C6 | C2 | H20 | 52.0° | 55.0° |
| C10 | C6 | H27 | H26 | 117.7° | 120.0° |
| C7 | C11 | C8 | H33 | 120.0° | 120.1° |
| C7 | C11 | C8 | H32 | 120.0° | 120.0° |
| C7 | C11 | H33 | H32 | 120.1° | 120.0° |
| C11 | C7 | C2 | H20 | 171.8° | 60.0° |
| C11 | C7 | H29 | H28 | 117.7° | 120.0° |
| C7 | C11 | C8 | H31 | 65.0° | 60.0° |
| C7 | C11 | C8 | H30 | 175.8° | 179.9° |
| C8 | C11 | H33 | H32 | 120.1° | 120.0° |
| C11 | C8 | C3 | H21 | 179.3° | 60.1° |
| C11 | C8 | C3 | H22 | 61.0° | 180.0° |
| C8 | C11 | C7 | H29 | 173.8° | 180.0° |
| C8 | C11 | C7 | H28 | 67.6° | 60.0° |
| C11 | C8 | H31 | H30 | 118.7° | 120.0° |
| O12 | C9 | C4 | H23 | 59.9° | 126.3° |
| O12 | C9 | C4 | H24 | 58.5° | 113.8° |
| O12 | C9 | O13 | H1 | 0.0° | 0.0° |
| O13 | C9 | C4 | H23 | 117.8° | 53.8° |
| O13 | C9 | C4 | H24 | 123.8° | 66.2° |
| C10 | C14 | C16 | CL17 | 177.4° | 180.0° |
| C14 | C10 | C15 | C18 | 3.2° | 0.1° |
| C10 | C14 | C16 | C19 | 0.7° | 0.1° |
| C14 | C10 | C15 | H35 | 176.8° | 180.0° |
| C10 | C14 | C16 | H36 | 179.3° | 180.0° |
| C14 | C10 | C6 | H27 | 158.5° | 155.0° |
| C14 | C10 | C6 | H26 | 40.0° | 35.1° |
| C15 | C10 | C14 | C16 | 3.1° | 0.1° |
| C15 | C10 | C14 | CL17 | 179.7° | 179.9° |
| C10 | C15 | C18 | H35 | 180.0° | 179.9° |
| C10 | C15 | C18 | C19 | 0.9° | 0.1° |
| C10 | C15 | C18 | H37 | 179.1° | 179.9° |
| C15 | C10 | C6 | H27 | 23.6° | 24.8° |
| C15 | C10 | C6 | H26 | 142.1° | 144.7° |
| C14 | C16 | C19 | H36 | 180.0° | 179.9° |
| C14 | C16 | C19 | C18 | 1.6° | 0.0° |
| C14 | C16 | C19 | H38 | 178.4° | 180.0° |
| CL17 | C14 | C16 | C19 | 178.1° | 180.0° |
| CL17 | C14 | C16 | H36 | 1.9° | 0.1° |
| C15 | C18 | C19 | C16 | 1.5° | 0.1° |
| C15 | C18 | C19 | H37 | 180.0° | 180.0° |
| C15 | C18 | C19 | H38 | 178.5° | 180.0° |
| C16 | C19 | C18 | H38 | 180.0° | 180.0° |
| C16 | C19 | C18 | H37 | 178.5° | 179.9° |
| C19 | C18 | C15 | H35 | 179.1° | 179.9° |
| C18 | C19 | C16 | H36 | 178.4° | 179.9° |
| H33 | C11 | C7 | H29 | 53.9° | 60.0° |
| H33 | C11 | C7 | H28 | 172.4° | 60.0° |
| H33 | C11 | C8 | H31 | 175.0° | 60.0° |
| H33 | C11 | C8 | H30 | 55.9° | 60.0° |
| H32 | C11 | C7 | H29 | 66.2° | 60.0° |
| H32 | C11 | C7 | H28 | 52.3° | 179.9° |
| H32 | C11 | C8 | H31 | 55.0° | 180.0° |
| H32 | C11 | C8 | H30 | 64.2° | 59.9° |
| H35 | C15 | C18 | H37 | 0.9° | 0.0° |
| H36 | C16 | C19 | H38 | 1.6° | 0.1° |
| H37 | C18 | C19 | H38 | 1.5° | 0.1° |
| H20 | C2 | C6 | H27 | 172.8° | 65.0° |
| H20 | C2 | C6 | H26 | 68.8° | 175.1° |
| H20 | C2 | C7 | H29 | 67.4° | 60.1° |
| H20 | C2 | C7 | H28 | 51.1° | 180.0° |
| H21 | C3 | C8 | H31 | 58.9° | 180.0° |
| H21 | C3 | C8 | H30 | 60.3° | 59.9° |
| H22 | C3 | C8 | H31 | 178.6° | 60.0° |
| H22 | C3 | C8 | H30 | 59.4° | 60.0° |
