WLR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.53Å | 1.50Å | |
| C02 | C03 | sing | 1.53Å | 1.51Å | |
| C03 | C04 | sing | 1.53Å | 1.51Å | |
| C04 | C05 | sing | 1.53Å | 1.49Å | |
| C01 | C06 | sing | 1.53Å | 1.50Å | |
| C05 | C06 | sing | 1.53Å | 1.53Å | |
| C05 | C07 | sing | 1.51Å | 1.53Å | |
| C07 | O08 | doub | 1.21Å | 1.27Å | |
| C07 | O09 | sing | 1.34Å | 1.29Å | |
| C04 | C10 | sing | 1.53Å | 1.52Å | |
| C10 | O13 | sing | 1.43Å | 1.39Å | |
| O13 | C14 | sing | 1.36Å | 1.38Å | |
| C14 | C15 | doub | 1.39Å | 1.41Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.37Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.42Å | Aromatic |
| C16 | C20 | sing | 1.51Å | 1.51Å | |
| C20 | F21 | sing | 1.40Å | 1.33Å | |
| C20 | F22 | sing | 1.40Å | 1.32Å | |
| C20 | F23 | sing | 1.40Å | 1.34Å | |
| C01 | H24 | sing | 1.09Å | 1.10Å | |
| C01 | H25 | sing | 1.09Å | 1.10Å | |
| C02 | H26 | sing | 1.09Å | 1.10Å | |
| C02 | H27 | sing | 1.09Å | 1.10Å | |
| C04 | H12 | sing | 1.09Å | 1.10Å | |
| C05 | H11 | sing | 1.09Å | 1.10Å | |
| C06 | H31 | sing | 1.09Å | 1.10Å | |
| C06 | H30 | sing | 1.09Å | 1.10Å | |
| C10 | H34 | sing | 1.09Å | 1.10Å | |
| C10 | H33 | sing | 1.09Å | 1.10Å | |
| C15 | H35 | sing | 1.08Å | 1.08Å | |
| C17 | H36 | sing | 1.08Å | 1.08Å | |
| C18 | H37 | sing | 1.08Å | 1.08Å | |
| C19 | H38 | sing | 1.08Å | 1.08Å | |
| C03 | H28 | sing | 1.09Å | 1.10Å | |
| C03 | H29 | sing | 1.09Å | 1.10Å | |
| O09 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 113.6° | 109.5° |
| C02 | C01 | C06 | 112.0° | 109.5° |
| C02 | C01 | H24 | 108.8° | 109.5° |
| C02 | C01 | H25 | 108.8° | 109.5° |
| C01 | C02 | H26 | 108.5° | 109.4° |
| C01 | C02 | H27 | 108.4° | 109.5° |
| C02 | C03 | C04 | 115.4° | 109.4° |
| C03 | C02 | H26 | 108.4° | 109.5° |
| C03 | C02 | H27 | 108.4° | 109.5° |
| C02 | C03 | H28 | 108.0° | 109.5° |
| C02 | C03 | H29 | 108.0° | 109.5° |
| C03 | C04 | C05 | 109.6° | 109.5° |
| C03 | C04 | C10 | 106.3° | 109.4° |
| C03 | C04 | H12 | 109.0° | 109.5° |
| C04 | C03 | H28 | 108.0° | 109.4° |
| C04 | C03 | H29 | 108.0° | 109.5° |
| C04 | C05 | C06 | 115.6° | 109.5° |
| C04 | C05 | C07 | 109.0° | 109.5° |
| C05 | C04 | C10 | 113.7° | 109.5° |
| C05 | C04 | H12 | 109.2° | 109.5° |
| C04 | C05 | H11 | 106.6° | 109.5° |
| C01 | C06 | C05 | 110.6° | 109.5° |
| C06 | C01 | H24 | 108.8° | 109.4° |
| C06 | C01 | H25 | 108.8° | 109.4° |
| C01 | C06 | H31 | 109.2° | 109.5° |
| C01 | C06 | H30 | 109.2° | 109.4° |
| C06 | C05 | C07 | 112.5° | 109.5° |
| C06 | C05 | H11 | 106.3° | 109.5° |
| C05 | C06 | H31 | 109.2° | 109.5° |
| C05 | C06 | H30 | 109.2° | 109.4° |
| C05 | C07 | O08 | 121.6° | 120.0° |
| C05 | C07 | O09 | 117.8° | 120.0° |
| C07 | C05 | H11 | 106.2° | 109.5° |
| O08 | C07 | O09 | 120.4° | 120.0° |
| C07 | O09 | H1 | 109.5° | 117.0° |
| C04 | C10 | O13 | 109.0° | 109.5° |
| C10 | C04 | H12 | 108.9° | 109.5° |
| C04 | C10 | H34 | 109.6° | 109.5° |
| C04 | C10 | H33 | 109.6° | 109.5° |
| C10 | O13 | C14 | 124.4° | 117.1° |
| O13 | C10 | H34 | 109.6° | 109.5° |
| O13 | C10 | H33 | 109.6° | 109.4° |
| O13 | C14 | C15 | 121.4° | 120.1° |
| O13 | C14 | C19 | 117.2° | 120.0° |
| C14 | C15 | C16 | 119.0° | 119.9° |
| C15 | C14 | C19 | 121.3° | 119.9° |
| C14 | C15 | H35 | 120.5° | 120.0° |
| C15 | C16 | C17 | 121.1° | 120.1° |
| C15 | C16 | C20 | 119.2° | 119.9° |
| C16 | C15 | H35 | 120.5° | 120.0° |
| C16 | C17 | C18 | 120.1° | 120.1° |
| C17 | C16 | C20 | 119.7° | 120.0° |
| C16 | C17 | H36 | 120.0° | 120.0° |
| C17 | C18 | C19 | 119.9° | 120.1° |
| C18 | C17 | H36 | 120.0° | 119.9° |
| C17 | C18 | H37 | 120.1° | 120.0° |
| C14 | C19 | C18 | 118.1° | 119.9° |
| C14 | C19 | H38 | 120.9° | 120.0° |
| C19 | C18 | H37 | 120.1° | 119.9° |
| C18 | C19 | H38 | 120.9° | 120.1° |
| C16 | C20 | F21 | 112.6° | 109.5° |
| C16 | C20 | F22 | 113.0° | 109.5° |
| C16 | C20 | F23 | 112.2° | 109.5° |
| F21 | C20 | F22 | 106.9° | 109.4° |
| F21 | C20 | F23 | 104.1° | 109.5° |
| F22 | C20 | F23 | 107.4° | 109.4° |
| H24 | C01 | H25 | 109.5° | 109.4° |
| H26 | C02 | H27 | 109.5° | 109.4° |
| H31 | C06 | H30 | 109.4° | 109.5° |
| H34 | C10 | H33 | 109.5° | 109.4° |
| H28 | C03 | H29 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | H26 | 120.6° | 120.0° |
| C01 | C02 | C03 | H27 | 120.6° | 120.0° |
| C01 | C02 | C03 | C04 | 48.3° | 60.0° |
| C02 | C01 | C06 | H24 | 120.4° | 120.0° |
| C02 | C01 | C06 | H25 | 120.4° | 120.0° |
| C02 | C01 | C06 | C05 | 52.9° | 60.0° |
| C02 | C01 | H24 | H25 | 118.9° | 120.0° |
| C01 | C02 | H26 | H27 | 118.1° | 120.0° |
| C02 | C01 | C06 | H31 | 67.3° | 180.0° |
| C02 | C01 | C06 | H30 | 173.1° | 60.0° |
| C01 | C02 | C03 | H28 | 72.6° | 180.0° |
| C01 | C02 | C03 | H29 | 169.2° | 60.0° |
| C02 | C03 | C04 | H28 | 120.9° | 120.0° |
| C02 | C03 | C04 | H29 | 120.9° | 120.0° |
| C02 | C03 | C04 | C05 | 46.5° | 60.0° |
| C03 | C02 | C01 | C06 | 50.8° | 60.0° |
| C02 | C03 | C04 | C10 | 76.8° | 180.0° |
| C03 | C02 | C01 | H24 | 171.2° | 60.0° |
| C03 | C02 | C01 | H25 | 69.6° | 180.0° |
| C03 | C02 | H26 | H27 | 118.1° | 120.0° |
| C02 | C03 | C04 | H12 | 166.0° | 60.0° |
| C02 | C03 | H28 | H29 | 117.3° | 120.0° |
| C03 | C04 | C05 | C10 | 118.8° | 120.0° |
| C03 | C04 | C05 | H12 | 119.3° | 120.0° |
| C03 | C04 | C05 | C06 | 50.4° | 60.0° |
| C03 | C04 | C05 | C07 | 178.3° | 60.0° |
| C03 | C04 | C10 | H12 | 117.3° | 120.0° |
| C03 | C04 | C10 | O13 | 83.1° | 65.0° |
| C04 | C03 | C02 | H26 | 168.9° | 60.0° |
| C04 | C03 | C02 | H27 | 72.3° | 180.0° |
| C03 | C04 | C05 | H11 | 67.4° | 180.0° |
| C03 | C04 | C10 | H34 | 36.8° | 55.0° |
| C03 | C04 | C10 | H33 | 157.0° | 175.0° |
| C04 | C03 | H28 | H29 | 117.3° | 120.0° |
| C04 | C05 | C06 | C01 | 55.0° | 60.0° |
| C04 | C05 | C06 | C07 | 126.1° | 120.0° |
| C04 | C05 | C06 | H11 | 118.1° | 120.0° |
| C04 | C05 | C07 | H11 | 114.5° | 120.0° |
| C04 | C05 | C07 | O08 | 131.2° | 0.0° |
| C04 | C05 | C07 | O09 | 43.9° | 180.0° |
| C05 | C04 | C10 | H12 | 122.0° | 120.0° |
| C05 | C04 | C10 | O13 | 156.2° | 175.0° |
| C04 | C05 | C06 | H31 | 65.2° | 179.9° |
| C04 | C05 | C06 | H30 | 175.2° | 60.0° |
| C05 | C04 | C10 | H34 | 83.9° | 64.9° |
| C05 | C04 | C10 | H33 | 36.3° | 55.0° |
| C05 | C04 | C03 | H28 | 74.4° | 180.0° |
| C05 | C04 | C03 | H29 | 167.4° | 60.0° |
| C01 | C06 | C05 | H31 | 120.2° | 120.1° |
| C01 | C06 | C05 | H30 | 120.2° | 119.9° |
| C01 | C06 | C05 | C07 | 178.9° | 60.0° |
| C06 | C01 | H24 | H25 | 118.8° | 119.9° |
| C06 | C01 | C02 | H26 | 171.4° | 60.0° |
| C06 | C01 | C02 | H27 | 69.8° | 180.0° |
| C01 | C06 | C05 | H11 | 63.1° | 180.0° |
| C01 | C06 | H31 | H30 | 119.5° | 120.0° |
| C06 | C05 | C07 | H11 | 115.8° | 120.0° |
| C06 | C05 | C07 | O08 | 1.6° | 120.0° |
| C06 | C05 | C07 | O09 | 173.5° | 60.0° |
| C06 | C05 | C04 | C10 | 68.4° | 180.0° |
| C05 | C06 | C01 | H24 | 173.3° | 60.1° |
| C05 | C06 | C01 | H25 | 67.5° | 180.0° |
| C06 | C05 | C04 | H12 | 169.8° | 60.1° |
| C05 | C06 | H31 | H30 | 119.5° | 120.0° |
| C05 | C07 | O08 | O09 | 175.0° | 180.0° |
| C07 | C05 | C04 | C10 | 59.5° | 60.0° |
| C07 | C05 | C04 | H12 | 62.4° | 180.0° |
| C07 | C05 | C06 | H31 | 60.9° | 60.1° |
| C07 | C05 | C06 | H30 | 58.7° | 180.0° |
| C05 | C07 | O09 | H1 | 175.2° | 180.0° |
| O08 | C07 | C05 | H11 | 114.2° | 120.0° |
| O08 | C07 | O09 | H1 | 0.0° | 0.0° |
| O09 | C07 | C05 | H11 | 70.6° | 60.0° |
| C04 | C10 | O13 | H34 | 119.9° | 120.1° |
| C04 | C10 | O13 | H33 | 119.9° | 120.0° |
| C04 | C10 | O13 | C14 | 169.3° | 180.0° |
| C10 | C04 | C05 | H11 | 173.8° | 60.0° |
| C04 | C10 | H34 | H33 | 120.2° | 120.0° |
| C10 | C04 | C03 | H28 | 162.3° | 60.0° |
| C10 | C04 | C03 | H29 | 44.1° | 60.0° |
| C10 | O13 | C14 | C15 | 8.7° | 180.0° |
| C10 | O13 | C14 | C19 | 167.9° | 0.6° |
| O13 | C10 | C04 | H12 | 34.2° | 55.0° |
| O13 | C10 | H34 | H33 | 120.2° | 119.9° |
| O13 | C14 | C15 | C19 | 176.5° | 179.5° |
| O13 | C14 | C15 | C16 | 176.9° | 180.0° |
| O13 | C14 | C19 | C18 | 179.8° | 180.0° |
| C14 | O13 | C10 | H34 | 70.8° | 59.9° |
| C14 | O13 | C10 | H33 | 49.4° | 60.0° |
| O13 | C14 | C15 | H35 | 3.1° | 0.2° |
| O13 | C14 | C19 | H38 | 0.2° | 0.2° |
| C14 | C15 | C16 | H35 | 180.0° | 179.8° |
| C14 | C15 | C16 | C17 | 1.0° | 0.3° |
| C15 | C14 | C19 | C18 | 3.6° | 0.6° |
| C14 | C15 | C16 | C20 | 179.5° | 179.8° |
| C15 | C14 | C19 | H38 | 176.4° | 179.7° |
| C15 | C16 | C17 | C20 | 179.5° | 180.0° |
| C15 | C16 | C17 | C18 | 4.8° | 0.1° |
| C16 | C15 | C14 | C19 | 0.4° | 0.5° |
| C15 | C16 | C20 | F21 | 5.1° | 90.0° |
| C15 | C16 | C20 | F22 | 116.3° | 150.0° |
| C15 | C16 | C20 | F23 | 122.2° | 30.0° |
| C15 | C16 | C17 | H36 | 175.2° | 180.0° |
| C16 | C17 | C18 | H36 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 8.0° | 0.1° |
| C17 | C16 | C20 | F21 | 175.3° | 90.0° |
| C17 | C16 | C20 | F22 | 63.3° | 30.0° |
| C17 | C16 | C20 | F23 | 58.3° | 149.9° |
| C17 | C16 | C15 | H35 | 179.0° | 180.0° |
| C16 | C17 | C18 | H37 | 171.9° | 180.0° |
| C17 | C18 | C19 | C14 | 7.4° | 0.3° |
| C17 | C18 | C19 | H37 | 180.0° | 179.9° |
| C18 | C17 | C16 | C20 | 175.6° | 180.0° |
| C17 | C18 | C19 | H38 | 172.6° | 179.9° |
| C14 | C19 | C18 | H38 | 180.0° | 179.7° |
| C19 | C14 | C15 | H35 | 179.6° | 179.7° |
| C14 | C19 | C18 | H37 | 172.6° | 179.8° |
| C19 | C18 | C17 | H36 | 172.0° | 180.0° |
| C16 | C20 | F21 | F22 | 124.8° | 120.0° |
| C16 | C20 | F21 | F23 | 121.7° | 120.0° |
| C16 | C20 | F22 | F23 | 124.2° | 120.0° |
| C20 | C16 | C15 | H35 | 0.5° | 0.0° |
| C20 | C16 | C17 | H36 | 4.4° | 0.0° |
| F21 | C20 | F22 | F23 | 111.2° | 120.0° |
| H24 | C01 | C02 | H26 | 68.2° | 180.0° |
| H24 | C01 | C02 | H27 | 50.6° | 60.0° |
| H24 | C01 | C06 | H31 | 53.1° | 60.0° |
| H24 | C01 | C06 | H30 | 66.5° | 180.0° |
| H25 | C01 | C02 | H26 | 51.1° | 60.0° |
| H25 | C01 | C02 | H27 | 169.8° | 60.0° |
| H25 | C01 | C06 | H31 | 172.3° | 59.9° |
| H25 | C01 | C06 | H30 | 52.7° | 60.1° |
| H26 | C02 | C03 | H28 | 48.0° | 60.0° |
| H26 | C02 | C03 | H29 | 70.2° | 180.0° |
| H27 | C02 | C03 | H28 | 166.8° | 60.0° |
| H27 | C02 | C03 | H29 | 48.5° | 60.0° |
| H12 | C04 | C05 | H11 | 51.9° | 60.0° |
| H12 | C04 | C10 | H34 | 154.1° | 175.1° |
| H12 | C04 | C10 | H33 | 85.7° | 65.0° |
| H12 | C04 | C03 | H28 | 45.1° | 60.0° |
| H12 | C04 | C03 | H29 | 73.2° | 180.0° |
| H11 | C05 | C06 | H31 | 176.7° | 59.9° |
| H11 | C05 | C06 | H30 | 57.1° | 60.0° |
| H36 | C17 | C18 | H37 | 8.1° | 0.1° |
| H37 | C18 | C19 | H38 | 7.4° | 0.0° |
