98W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | O02 | sing | 1.45Å | 1.40Å | |
| O02 | C03 | sing | 1.35Å | 1.40Å | |
| C03 | O04 | doub | 1.21Å | 1.19Å | |
| C03 | C05 | sing | 1.48Å | 1.53Å | |
| C06 | C05 | doub | 1.40Å | 1.38Å | Aromatic |
| C06 | C07 | sing | 1.39Å | 1.38Å | Aromatic |
| O08 | C07 | sing | 1.36Å | 1.40Å | |
| C05 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C07 | C09 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C09 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | C12 | sing | 1.48Å | 1.53Å | |
| C12 | O14 | sing | 1.35Å | 1.40Å | |
| C12 | O13 | doub | 1.21Å | 1.19Å | |
| O14 | C15 | sing | 1.45Å | 1.40Å | |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C06 | H7 | sing | 1.08Å | 1.08Å | |
| O08 | H8 | sing | 0.97Å | 0.95Å | |
| C09 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | O02 | C03 | 115.0° | 117.0° |
| O02 | C01 | H4 | 109.5° | 109.5° |
| O02 | C01 | H5 | 109.5° | 109.5° |
| O02 | C01 | H6 | 109.4° | 109.5° |
| O02 | C03 | O04 | 120.0° | 120.0° |
| O02 | C03 | C05 | 119.3° | 120.0° |
| O04 | C03 | C05 | 120.7° | 120.0° |
| C03 | C05 | C06 | 118.9° | 120.1° |
| C03 | C05 | C11 | 121.4° | 120.0° |
| C05 | C06 | C07 | 120.1° | 120.1° |
| C06 | C05 | C11 | 119.7° | 119.9° |
| C05 | C06 | H7 | 120.0° | 119.9° |
| C06 | C07 | O08 | 119.0° | 119.9° |
| C06 | C07 | C09 | 120.6° | 120.2° |
| C07 | C06 | H7 | 120.0° | 120.0° |
| O08 | C07 | C09 | 120.4° | 119.9° |
| C07 | O08 | H8 | 109.5° | 114.0° |
| C05 | C11 | C10 | 120.4° | 119.8° |
| C05 | C11 | H10 | 119.8° | 120.1° |
| C07 | C09 | C10 | 119.5° | 120.1° |
| C07 | C09 | H9 | 120.3° | 120.0° |
| C11 | C10 | C09 | 119.8° | 119.9° |
| C11 | C10 | C12 | 119.7° | 120.0° |
| C10 | C11 | H10 | 119.8° | 120.1° |
| C09 | C10 | C12 | 120.5° | 120.1° |
| C10 | C09 | H9 | 120.3° | 119.9° |
| C10 | C12 | O14 | 119.0° | 120.0° |
| C10 | C12 | O13 | 121.3° | 120.0° |
| O14 | C12 | O13 | 119.7° | 120.0° |
| C12 | O14 | C15 | 114.6° | 117.0° |
| O14 | C15 | H1 | 109.5° | 109.4° |
| O14 | C15 | H2 | 109.5° | 109.5° |
| O14 | C15 | H3 | 109.5° | 109.4° |
| H1 | C15 | H2 | 109.5° | 109.5° |
| H1 | C15 | H3 | 109.4° | 109.5° |
| H2 | C15 | H3 | 109.4° | 109.5° |
| H4 | C01 | H5 | 109.5° | 109.5° |
| H4 | C01 | H6 | 109.5° | 109.4° |
| H5 | C01 | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | O02 | C03 | O04 | 77.5° | 0.0° |
| C01 | O02 | C03 | C05 | 103.8° | 180.0° |
| O02 | C01 | H4 | H5 | 120.0° | 120.0° |
| O02 | C01 | H4 | H6 | 120.0° | 120.0° |
| O02 | C01 | H5 | H6 | 120.0° | 120.0° |
| O02 | C03 | O04 | C05 | 178.6° | 180.0° |
| O02 | C03 | C05 | C06 | 8.1° | 0.0° |
| O02 | C03 | C05 | C11 | 171.8° | 179.9° |
| C03 | O02 | C01 | H4 | 180.0° | 180.0° |
| C03 | O02 | C01 | H5 | 60.0° | 60.0° |
| C03 | O02 | C01 | H6 | 60.0° | 60.0° |
| O04 | C03 | C05 | C06 | 173.3° | 180.0° |
| O04 | C03 | C05 | C11 | 6.8° | 0.0° |
| C03 | C05 | C06 | C11 | 179.9° | 179.9° |
| C03 | C05 | C06 | C07 | 179.9° | 179.8° |
| C03 | C05 | C11 | C10 | 179.7° | 180.0° |
| C03 | C05 | C06 | H7 | 0.1° | 0.1° |
| C03 | C05 | C11 | H10 | 0.3° | 0.0° |
| C05 | C06 | C07 | H7 | 180.0° | 179.9° |
| C05 | C06 | C07 | O08 | 179.2° | 180.0° |
| C05 | C06 | C07 | C09 | 0.6° | 0.2° |
| C06 | C05 | C11 | C10 | 0.2° | 0.1° |
| C06 | C05 | C11 | H10 | 179.8° | 179.9° |
| C06 | C07 | O08 | C09 | 178.7° | 179.8° |
| C07 | C06 | C05 | C11 | 0.2° | 0.1° |
| C06 | C07 | C09 | C10 | 0.6° | 0.0° |
| C06 | C07 | O08 | H8 | 180.0° | 90.1° |
| C06 | C07 | C09 | H9 | 179.4° | 180.0° |
| O08 | C07 | C09 | C10 | 179.2° | 179.8° |
| O08 | C07 | C06 | H7 | 0.8° | 0.2° |
| O08 | C07 | C09 | H9 | 0.8° | 0.3° |
| C05 | C11 | C10 | H10 | 180.0° | 180.0° |
| C05 | C11 | C10 | C09 | 0.2° | 0.3° |
| C05 | C11 | C10 | C12 | 179.8° | 180.0° |
| C11 | C05 | C06 | H7 | 179.8° | 180.0° |
| C07 | C09 | C10 | C11 | 0.2° | 0.2° |
| C07 | C09 | C10 | H9 | 180.0° | 179.9° |
| C07 | C09 | C10 | C12 | 179.8° | 180.0° |
| C09 | C07 | C06 | H7 | 179.4° | 179.9° |
| C09 | C07 | O08 | H8 | 1.3° | 89.7° |
| C11 | C10 | C09 | C12 | 180.0° | 179.8° |
| C11 | C10 | C12 | O14 | 8.5° | 179.7° |
| C11 | C10 | C12 | O13 | 170.6° | 0.2° |
| C11 | C10 | C09 | H9 | 179.8° | 179.7° |
| C09 | C10 | C12 | O14 | 171.5° | 0.0° |
| C09 | C10 | C12 | O13 | 9.4° | 180.0° |
| C09 | C10 | C11 | H10 | 179.8° | 179.8° |
| C10 | C12 | O14 | O13 | 179.1° | 179.9° |
| C10 | C12 | O14 | C15 | 164.8° | 180.0° |
| C12 | C10 | C09 | H9 | 0.2° | 0.0° |
| C12 | C10 | C11 | H10 | 0.2° | 0.0° |
| C12 | O14 | C15 | H1 | 180.0° | 180.0° |
| C12 | O14 | C15 | H2 | 60.0° | 60.0° |
| C12 | O14 | C15 | H3 | 60.0° | 60.0° |
| O13 | C12 | O14 | C15 | 16.1° | 0.0° |
| O14 | C15 | H1 | H2 | 120.0° | 120.0° |
| O14 | C15 | H1 | H3 | 120.0° | 120.0° |
| O14 | C15 | H2 | H3 | 120.0° | 120.0° |
| H1 | C15 | H2 | H3 | 119.9° | 120.1° |
| H4 | C01 | H5 | H6 | 120.0° | 120.0° |
