IWW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O03 | B02 | sing | 1.42Å | 1.37Å | |
| O04 | B02 | sing | 1.42Å | 1.37Å | |
| B02 | C01 | sing | 1.57Å | 1.59Å | |
| C01 | C06 | doub | 1.40Å | 1.41Å | Aromatic |
| C01 | C02 | sing | 1.40Å | 1.41Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.42Å | Aromatic |
| C02 | C03 | doub | 1.37Å | 1.40Å | Aromatic |
| C05 | CL1 | sing | 1.74Å | 1.68Å | |
| C05 | C04 | doub | 1.40Å | 1.41Å | Aromatic |
| C03 | C04 | sing | 1.40Å | 1.42Å | Aromatic |
| C04 | C07 | sing | 1.47Å | 1.53Å | |
| C07 | C08 | doub | 1.35Å | 1.34Å | |
| C08 | C09 | sing | 1.47Å | 1.54Å | |
| C09 | C14 | doub | 1.40Å | 1.40Å | Aromatic |
| C09 | C10 | sing | 1.40Å | 1.42Å | Aromatic |
| C14 | C13 | sing | 1.37Å | 1.44Å | Aromatic |
| CL2 | C10 | sing | 1.74Å | 1.72Å | |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | doub | 1.40Å | 1.43Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | B01 | sing | 1.57Å | 1.58Å | |
| B01 | O02 | sing | 1.42Å | 1.38Å | |
| C02 | H1 | sing | 1.08Å | 1.08Å | |
| C03 | H2 | sing | 1.08Å | 1.08Å | |
| C06 | H3 | sing | 1.08Å | 1.08Å | |
| C07 | H4 | sing | 1.08Å | 1.08Å | |
| C08 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| O02 | H9 | sing | 0.97Å | 0.95Å | |
| O03 | H10 | sing | 0.97Å | 0.95Å | |
| O04 | H11 | sing | 0.97Å | 0.95Å | |
| B01 | O1 | sing | 1.42Å | 1.39Å | |
| O1 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O03 | B02 | O04 | 117.1° | 120.0° |
| O03 | B02 | C01 | 120.7° | 120.0° |
| B02 | O03 | H10 | 109.5° | 114.0° |
| O04 | B02 | C01 | 122.1° | 120.0° |
| B02 | O04 | H11 | 109.5° | 114.0° |
| B02 | C01 | C06 | 125.6° | 120.0° |
| B02 | C01 | C02 | 121.0° | 119.9° |
| C06 | C01 | C02 | 113.4° | 120.1° |
| C01 | C06 | C05 | 123.4° | 120.0° |
| C01 | C06 | H3 | 118.3° | 120.0° |
| C01 | C02 | C03 | 123.6° | 120.2° |
| C01 | C02 | H1 | 118.2° | 120.0° |
| C06 | C05 | CL1 | 117.6° | 120.1° |
| C06 | C05 | C04 | 122.7° | 119.8° |
| C05 | C06 | H3 | 118.3° | 120.0° |
| C02 | C03 | C04 | 123.3° | 120.0° |
| C03 | C02 | H1 | 118.2° | 119.9° |
| C02 | C03 | H2 | 118.4° | 120.0° |
| CL1 | C05 | C04 | 119.7° | 120.1° |
| C05 | C04 | C03 | 113.7° | 119.9° |
| C05 | C04 | C07 | 128.7° | 120.1° |
| C03 | C04 | C07 | 117.5° | 120.0° |
| C04 | C03 | H2 | 118.4° | 120.0° |
| C04 | C07 | C08 | 125.5° | 120.0° |
| C04 | C07 | H4 | 117.2° | 120.0° |
| C07 | C08 | C09 | 128.4° | 120.0° |
| C08 | C07 | H4 | 117.2° | 120.0° |
| C07 | C08 | H5 | 115.8° | 120.0° |
| C08 | C09 | C14 | 126.0° | 120.0° |
| C08 | C09 | C10 | 118.9° | 120.1° |
| C09 | C08 | H5 | 115.8° | 120.0° |
| C14 | C09 | C10 | 115.0° | 119.9° |
| C09 | C14 | C13 | 122.5° | 120.0° |
| C09 | C14 | H8 | 118.8° | 120.0° |
| C09 | C10 | CL2 | 122.2° | 120.1° |
| C09 | C10 | C11 | 121.8° | 119.8° |
| C14 | C13 | C12 | 121.2° | 120.2° |
| C14 | C13 | H7 | 119.4° | 119.9° |
| C13 | C14 | H8 | 118.8° | 120.0° |
| CL2 | C10 | C11 | 116.1° | 120.1° |
| C10 | C11 | C12 | 125.4° | 120.0° |
| C10 | C11 | H6 | 117.3° | 120.0° |
| C13 | C12 | C11 | 114.2° | 120.1° |
| C13 | C12 | B01 | 123.1° | 119.9° |
| C12 | C13 | H7 | 119.4° | 120.0° |
| C11 | C12 | B01 | 122.8° | 120.0° |
| C12 | C11 | H6 | 117.3° | 120.1° |
| C12 | B01 | O02 | 117.9° | 120.0° |
| C12 | B01 | O1 | 110.7° | 120.0° |
| B01 | O02 | H9 | 109.5° | 114.0° |
| O02 | B01 | O1 | 106.8° | 120.0° |
| B01 | O1 | H12 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O03 | B02 | O04 | C01 | 179.8° | 180.0° |
| O03 | B02 | C01 | C06 | 25.7° | 0.1° |
| O03 | B02 | C01 | C02 | 153.7° | 179.7° |
| O03 | B02 | O04 | H11 | 180.0° | 0.0° |
| O04 | B02 | C01 | C06 | 154.5° | 180.0° |
| O04 | B02 | C01 | C02 | 26.0° | 0.3° |
| O04 | B02 | O03 | H10 | 180.0° | 180.0° |
| B02 | C01 | C06 | C02 | 179.5° | 179.8° |
| B02 | C01 | C06 | C05 | 179.8° | 179.7° |
| B02 | C01 | C02 | C03 | 179.9° | 179.7° |
| B02 | C01 | C02 | H1 | 0.1° | 0.3° |
| B02 | C01 | C06 | H3 | 0.2° | 0.2° |
| C01 | B02 | O03 | H10 | 0.2° | 0.1° |
| C01 | B02 | O04 | H11 | 0.2° | 180.0° |
| C01 | C06 | C05 | H3 | 180.0° | 179.9° |
| C06 | C01 | C02 | C03 | 0.4° | 0.0° |
| C01 | C06 | C05 | CL1 | 179.8° | 180.0° |
| C01 | C06 | C05 | C04 | 1.0° | 0.1° |
| C06 | C01 | C02 | H1 | 179.6° | 179.9° |
| C02 | C01 | C06 | C05 | 0.3° | 0.1° |
| C01 | C02 | C03 | H1 | 180.0° | 180.0° |
| C01 | C02 | C03 | C04 | 1.2° | 0.0° |
| C01 | C02 | C03 | H2 | 178.8° | 180.0° |
| C02 | C01 | C06 | H3 | 179.7° | 180.0° |
| C06 | C05 | CL1 | C04 | 179.2° | 179.9° |
| C06 | C05 | C04 | C03 | 1.6° | 0.0° |
| C06 | C05 | C04 | C07 | 178.3° | 179.9° |
| C02 | C03 | C04 | C05 | 1.7° | 0.0° |
| C02 | C03 | C04 | H2 | 180.0° | 180.0° |
| C02 | C03 | C04 | C07 | 178.8° | 180.0° |
| CL1 | C05 | C04 | C03 | 179.2° | 179.9° |
| CL1 | C05 | C04 | C07 | 2.5° | 0.0° |
| CL1 | C05 | C06 | H3 | 0.2° | 0.1° |
| C05 | C04 | C03 | C07 | 177.1° | 180.0° |
| C05 | C04 | C07 | C08 | 171.1° | 180.0° |
| C05 | C04 | C03 | H2 | 178.3° | 180.0° |
| C04 | C05 | C06 | H3 | 179.0° | 180.0° |
| C05 | C04 | C07 | H4 | 8.9° | 0.1° |
| C03 | C04 | C07 | C08 | 12.3° | 0.0° |
| C04 | C03 | C02 | H1 | 178.8° | 180.0° |
| C03 | C04 | C07 | H4 | 167.7° | 180.0° |
| C04 | C07 | C08 | H4 | 180.0° | 179.9° |
| C04 | C07 | C08 | C09 | 176.4° | 180.0° |
| C07 | C04 | C03 | H2 | 1.2° | 0.0° |
| C04 | C07 | C08 | H5 | 3.6° | 0.0° |
| C07 | C08 | C09 | H5 | 180.0° | 180.0° |
| C07 | C08 | C09 | C14 | 31.4° | 0.0° |
| C07 | C08 | C09 | C10 | 152.6° | 179.7° |
| C08 | C09 | C14 | C10 | 176.2° | 179.7° |
| C08 | C09 | C14 | C13 | 178.2° | 179.7° |
| C08 | C09 | C10 | CL2 | 3.1° | 0.1° |
| C08 | C09 | C10 | C11 | 178.1° | 180.0° |
| C09 | C08 | C07 | H4 | 3.6° | 0.0° |
| C08 | C09 | C14 | H8 | 1.9° | 0.0° |
| C09 | C14 | C13 | H8 | 180.0° | 179.7° |
| C14 | C09 | C10 | CL2 | 179.6° | 179.8° |
| C14 | C09 | C10 | C11 | 1.7° | 0.3° |
| C09 | C14 | C13 | C12 | 1.2° | 0.6° |
| C14 | C09 | C08 | H5 | 148.7° | 180.0° |
| C09 | C14 | C13 | H7 | 178.8° | 179.7° |
| C10 | C09 | C14 | C13 | 2.0° | 0.6° |
| C09 | C10 | CL2 | C11 | 178.8° | 179.9° |
| C09 | C10 | C11 | C12 | 0.5° | 0.0° |
| C10 | C09 | C08 | H5 | 27.4° | 0.3° |
| C09 | C10 | C11 | H6 | 179.5° | 179.9° |
| C10 | C09 | C14 | H8 | 178.0° | 179.8° |
| C14 | C13 | C12 | H7 | 180.0° | 179.7° |
| C14 | C13 | C12 | C11 | 0.0° | 0.3° |
| C14 | C13 | C12 | B01 | 179.0° | 179.7° |
| CL2 | C10 | C11 | C12 | 179.3° | 179.9° |
| CL2 | C10 | C11 | H6 | 0.7° | 0.0° |
| C10 | C11 | C12 | C13 | 0.4° | 0.0° |
| C10 | C11 | C12 | H6 | 180.0° | 179.9° |
| C10 | C11 | C12 | B01 | 179.3° | 180.0° |
| C13 | C12 | C11 | B01 | 179.0° | 180.0° |
| C13 | C12 | B01 | O02 | 155.7° | 180.0° |
| C13 | C12 | C11 | H6 | 179.6° | 179.9° |
| C12 | C13 | C14 | H8 | 178.8° | 179.7° |
| C13 | C12 | B01 | O1 | 32.4° | 0.0° |
| C11 | C12 | B01 | O02 | 23.2° | 0.1° |
| C11 | C12 | C13 | H7 | 180.0° | 180.0° |
| C11 | C12 | B01 | O1 | 146.5° | 180.0° |
| C12 | B01 | O02 | O1 | 125.3° | 179.9° |
| B01 | C12 | C11 | H6 | 0.7° | 0.1° |
| B01 | C12 | C13 | H7 | 1.0° | 0.0° |
| C12 | B01 | O02 | H9 | 180.0° | 180.0° |
| C12 | B01 | O1 | H12 | 180.0° | 180.0° |
| O02 | B01 | O1 | H12 | 50.5° | 0.0° |
| H1 | C02 | C03 | H2 | 1.2° | 0.0° |
| H4 | C07 | C08 | H5 | 176.4° | 179.9° |
| H7 | C13 | C14 | H8 | 1.2° | 0.1° |
| H9 | O02 | B01 | O1 | 54.8° | 0.1° |
