WRW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2V | C3V | doub | 1.22Å | 1.22Å | |
| C3V | C19 | sing | 1.48Å | 1.50Å | |
| C19 | C18 | doub | 1.40Å | 1.36Å | Aromatic |
| C19 | C20 | sing | 1.40Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C30 | sing | 1.48Å | 1.51Å | |
| C30 | C29 | doub | 1.39Å | 1.37Å | Aromatic |
| C30 | C31 | sing | 1.39Å | 1.40Å | Aromatic |
| C29 | C28 | sing | 1.39Å | 1.38Å | Aromatic |
| C31 | C32 | doub | 1.39Å | 1.39Å | Aromatic |
| C28 | C10 | sing | 1.48Å | 1.50Å | |
| C28 | C33 | doub | 1.39Å | 1.42Å | Aromatic |
| C32 | C33 | sing | 1.39Å | 1.38Å | Aromatic |
| C32 | C22 | sing | 1.48Å | 1.48Å | |
| C15 | C10 | doub | 1.39Å | 1.35Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C22 | doub | 1.40Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
| C22 | C27 | sing | 1.39Å | 1.43Å | Aromatic |
| C14 | C13 | doub | 1.40Å | 1.36Å | Aromatic |
| C24 | C25 | doub | 1.40Å | 1.41Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C27 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
| C13 | C3T | sing | 1.48Å | 1.54Å | |
| C25 | C26 | sing | 1.40Å | 1.40Å | Aromatic |
| C25 | C3U | sing | 1.48Å | 1.48Å | |
| C3T | O2T | doub | 1.22Å | 1.20Å | |
| C3U | O2U | doub | 1.22Å | 1.27Å | |
| C33 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C27 | H6 | sing | 1.08Å | 1.08Å | |
| C26 | H7 | sing | 1.08Å | 1.08Å | |
| C24 | H8 | sing | 1.08Å | 1.08Å | |
| C23 | H9 | sing | 1.08Å | 1.08Å | |
| C31 | H10 | sing | 1.08Å | 1.08Å | |
| C29 | H11 | sing | 1.08Å | 1.08Å | |
| C21 | H12 | sing | 1.08Å | 1.08Å | |
| C20 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H15 | sing | 1.08Å | 1.08Å | |
| C3U | O1 | sing | 1.35Å | 1.33Å | |
| C3T | O2 | sing | 1.35Å | 1.35Å | |
| C3V | O3 | sing | 1.35Å | 1.31Å | |
| O1 | H16 | sing | 0.97Å | 0.95Å | |
| O2 | H17 | sing | 0.97Å | 0.95Å | |
| O3 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2V | C3V | C19 | 115.2° | 120.0° |
| O2V | C3V | O3 | 124.3° | 120.0° |
| C3V | C19 | C18 | 119.4° | 120.0° |
| C3V | C19 | C20 | 123.6° | 120.0° |
| C19 | C3V | O3 | 120.4° | 120.0° |
| C18 | C19 | C20 | 116.8° | 120.0° |
| C19 | C18 | C17 | 122.0° | 120.0° |
| C19 | C18 | H14 | 119.0° | 120.0° |
| C19 | C20 | C21 | 121.8° | 120.0° |
| C19 | C20 | H13 | 119.1° | 120.0° |
| C18 | C17 | C16 | 122.1° | 120.0° |
| C17 | C18 | H14 | 119.0° | 120.0° |
| C18 | C17 | H15 | 118.9° | 120.0° |
| C20 | C21 | C16 | 122.0° | 120.0° |
| C20 | C21 | H12 | 119.0° | 120.0° |
| C21 | C20 | H13 | 119.1° | 120.0° |
| C21 | C16 | C17 | 115.0° | 120.1° |
| C21 | C16 | C30 | 120.2° | 119.9° |
| C16 | C21 | H12 | 119.0° | 120.0° |
| C17 | C16 | C30 | 124.7° | 120.0° |
| C16 | C17 | H15 | 119.0° | 120.0° |
| C16 | C30 | C29 | 120.7° | 120.0° |
| C16 | C30 | C31 | 119.1° | 120.0° |
| C29 | C30 | C31 | 120.1° | 120.0° |
| C30 | C29 | C28 | 119.9° | 120.0° |
| C30 | C29 | H11 | 120.0° | 120.0° |
| C30 | C31 | C32 | 121.8° | 120.0° |
| C30 | C31 | H10 | 119.1° | 120.0° |
| C29 | C28 | C10 | 120.3° | 120.0° |
| C29 | C28 | C33 | 119.5° | 120.0° |
| C28 | C29 | H11 | 120.1° | 120.0° |
| C31 | C32 | C33 | 117.4° | 120.0° |
| C31 | C32 | C22 | 121.7° | 120.0° |
| C32 | C31 | H10 | 119.1° | 120.0° |
| C10 | C28 | C33 | 120.2° | 120.0° |
| C28 | C10 | C15 | 122.3° | 120.0° |
| C28 | C10 | C11 | 121.2° | 119.9° |
| C28 | C33 | C32 | 121.2° | 120.0° |
| C28 | C33 | H1 | 119.4° | 120.0° |
| C33 | C32 | C22 | 120.7° | 120.0° |
| C32 | C33 | H1 | 119.4° | 120.0° |
| C32 | C22 | C23 | 119.4° | 120.0° |
| C32 | C22 | C27 | 119.6° | 120.0° |
| C10 | C15 | C14 | 121.7° | 120.1° |
| C15 | C10 | C11 | 116.0° | 120.0° |
| C10 | C15 | H2 | 119.1° | 120.0° |
| C15 | C14 | C13 | 124.6° | 120.0° |
| C14 | C15 | H2 | 119.1° | 120.0° |
| C15 | C14 | H3 | 117.7° | 120.0° |
| C22 | C23 | C24 | 120.0° | 120.0° |
| C23 | C22 | C27 | 120.9° | 120.0° |
| C22 | C23 | H9 | 120.0° | 120.0° |
| C23 | C24 | C25 | 119.6° | 120.0° |
| C23 | C24 | H8 | 120.2° | 120.0° |
| C24 | C23 | H9 | 120.0° | 120.0° |
| C10 | C11 | C12 | 121.4° | 120.1° |
| C10 | C11 | H5 | 119.3° | 120.0° |
| C22 | C27 | C26 | 119.2° | 120.1° |
| C22 | C27 | H6 | 120.4° | 119.9° |
| C14 | C13 | C12 | 115.2° | 119.9° |
| C14 | C13 | C3T | 120.6° | 120.0° |
| C13 | C14 | H3 | 117.7° | 120.0° |
| C24 | C25 | C26 | 121.9° | 119.9° |
| C24 | C25 | C3U | 115.5° | 120.1° |
| C25 | C24 | H8 | 120.2° | 120.0° |
| C11 | C12 | C13 | 120.8° | 119.9° |
| C11 | C12 | H4 | 119.6° | 120.0° |
| C12 | C11 | H5 | 119.3° | 120.0° |
| C27 | C26 | C25 | 118.5° | 120.0° |
| C26 | C27 | H6 | 120.4° | 120.0° |
| C27 | C26 | H7 | 120.8° | 120.0° |
| C12 | C13 | C3T | 124.1° | 120.0° |
| C13 | C12 | H4 | 119.6° | 120.0° |
| C13 | C3T | O2T | 115.6° | 120.0° |
| C13 | C3T | O2 | 130.4° | 120.0° |
| C26 | C25 | C3U | 122.6° | 120.1° |
| C25 | C26 | H7 | 120.8° | 120.0° |
| C25 | C3U | O2U | 121.8° | 120.0° |
| C25 | C3U | O1 | 117.6° | 120.0° |
| O2T | C3T | O2 | 114.0° | 120.0° |
| O2U | C3U | O1 | 120.5° | 120.0° |
| C3U | O1 | H16 | 109.5° | 117.0° |
| C3T | O2 | H17 | 109.5° | 117.0° |
| C3V | O3 | H18 | 109.5° | 117.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2V | C3V | C19 | O3 | 176.1° | 180.0° |
| O2V | C3V | C19 | C18 | 14.5° | 0.0° |
| O2V | C3V | C19 | C20 | 161.7° | 179.7° |
| O2V | C3V | O3 | H18 | 0.0° | 0.1° |
| C3V | C19 | C18 | C20 | 176.5° | 179.7° |
| C3V | C19 | C18 | C17 | 176.4° | 180.0° |
| C3V | C19 | C20 | C21 | 179.7° | 179.7° |
| C3V | C19 | C20 | H13 | 0.3° | 0.3° |
| C3V | C19 | C18 | H14 | 3.6° | 0.3° |
| C19 | C3V | O3 | H18 | 175.7° | 180.0° |
| C19 | C18 | C17 | H14 | 180.0° | 179.7° |
| C18 | C19 | C20 | C21 | 3.4° | 0.0° |
| C19 | C18 | C17 | C16 | 0.1° | 0.6° |
| C18 | C19 | C20 | H13 | 176.6° | 180.0° |
| C19 | C18 | C17 | H15 | 179.9° | 180.0° |
| C18 | C19 | C3V | O3 | 169.4° | 180.0° |
| C20 | C19 | C18 | C17 | 0.1° | 0.3° |
| C19 | C20 | C21 | H13 | 180.0° | 180.0° |
| C19 | C20 | C21 | C16 | 7.1° | 0.0° |
| C19 | C20 | C21 | H12 | 172.9° | 180.0° |
| C20 | C19 | C18 | H14 | 179.9° | 180.0° |
| C20 | C19 | C3V | O3 | 14.4° | 0.3° |
| C18 | C17 | C16 | C21 | 3.2° | 0.6° |
| C18 | C17 | C16 | H15 | 180.0° | 179.4° |
| C18 | C17 | C16 | C30 | 177.9° | 179.7° |
| C20 | C21 | C16 | H12 | 180.0° | 179.9° |
| C20 | C21 | C16 | C17 | 6.6° | 0.3° |
| C20 | C21 | C16 | C30 | 178.4° | 180.0° |
| C21 | C16 | C17 | C30 | 174.7° | 179.7° |
| C21 | C16 | C30 | C29 | 164.7° | 180.0° |
| C21 | C16 | C30 | C31 | 11.8° | 0.3° |
| C16 | C21 | C20 | H13 | 172.9° | 180.0° |
| C21 | C16 | C17 | H15 | 176.8° | 180.0° |
| C17 | C16 | C30 | C29 | 9.8° | 0.3° |
| C17 | C16 | C30 | C31 | 173.7° | 180.0° |
| C17 | C16 | C21 | H12 | 173.3° | 179.7° |
| C16 | C17 | C18 | H14 | 179.9° | 179.7° |
| C16 | C30 | C29 | C31 | 176.5° | 179.7° |
| C16 | C30 | C29 | C28 | 175.0° | 180.0° |
| C16 | C30 | C31 | C32 | 177.3° | 180.0° |
| C16 | C30 | C31 | H10 | 2.7° | 0.0° |
| C16 | C30 | C29 | H11 | 5.0° | 0.4° |
| C30 | C16 | C21 | H12 | 1.6° | 0.0° |
| C30 | C16 | C17 | H15 | 2.1° | 0.3° |
| C30 | C29 | C28 | H11 | 180.0° | 179.6° |
| C29 | C30 | C31 | C32 | 0.8° | 0.3° |
| C30 | C29 | C28 | C10 | 176.1° | 180.0° |
| C30 | C29 | C28 | C33 | 1.5° | 0.1° |
| C29 | C30 | C31 | H10 | 179.2° | 179.7° |
| C31 | C30 | C29 | C28 | 1.4° | 0.3° |
| C30 | C31 | C32 | H10 | 180.0° | 180.0° |
| C30 | C31 | C32 | C33 | 2.9° | 0.0° |
| C30 | C31 | C32 | C22 | 178.0° | 180.0° |
| C31 | C30 | C29 | H11 | 178.5° | 180.0° |
| C29 | C28 | C10 | C33 | 177.6° | 179.9° |
| C29 | C28 | C33 | C32 | 0.7° | 0.2° |
| C29 | C28 | C10 | C15 | 28.1° | 179.7° |
| C29 | C28 | C10 | C11 | 143.6° | 0.1° |
| C29 | C28 | C33 | H1 | 179.3° | 180.0° |
| C31 | C32 | C33 | C28 | 2.8° | 0.2° |
| C31 | C32 | C33 | C22 | 175.2° | 180.0° |
| C31 | C32 | C22 | C23 | 36.0° | 179.7° |
| C31 | C32 | C22 | C27 | 140.8° | 0.0° |
| C31 | C32 | C33 | H1 | 177.2° | 180.0° |
| C10 | C28 | C33 | C32 | 178.3° | 179.7° |
| C28 | C10 | C15 | C11 | 172.2° | 179.8° |
| C28 | C10 | C15 | C14 | 177.0° | 180.0° |
| C28 | C10 | C11 | C12 | 177.7° | 179.7° |
| C10 | C28 | C33 | H1 | 1.7° | 0.1° |
| C28 | C10 | C15 | H2 | 3.0° | 0.1° |
| C28 | C10 | C11 | H5 | 2.3° | 0.1° |
| C10 | C28 | C29 | H11 | 3.9° | 0.4° |
| C28 | C33 | C32 | H1 | 180.0° | 179.8° |
| C28 | C33 | C32 | C22 | 178.0° | 179.7° |
| C33 | C28 | C10 | C15 | 154.2° | 0.2° |
| C33 | C28 | C10 | C11 | 34.0° | 180.0° |
| C33 | C28 | C29 | H11 | 178.5° | 179.7° |
| C33 | C32 | C22 | C23 | 149.0° | 0.2° |
| C33 | C32 | C22 | C27 | 34.2° | 180.0° |
| C33 | C32 | C31 | H10 | 177.1° | 180.0° |
| C32 | C22 | C23 | C27 | 176.8° | 179.7° |
| C32 | C22 | C23 | C24 | 179.0° | 179.7° |
| C32 | C22 | C27 | C26 | 178.8° | 180.0° |
| C22 | C32 | C33 | H1 | 2.0° | 0.1° |
| C32 | C22 | C27 | H6 | 1.3° | 0.1° |
| C32 | C22 | C23 | H9 | 1.0° | 0.0° |
| C22 | C32 | C31 | H10 | 2.0° | 0.0° |
| C10 | C15 | C14 | H2 | 180.0° | 179.9° |
| C10 | C15 | C14 | C13 | 0.5° | 0.0° |
| C15 | C10 | C11 | C12 | 5.4° | 0.5° |
| C10 | C15 | C14 | H3 | 179.5° | 180.0° |
| C15 | C10 | C11 | H5 | 174.5° | 179.7° |
| C14 | C15 | C10 | C11 | 4.9° | 0.2° |
| C15 | C14 | C13 | H3 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 3.5° | 0.0° |
| C15 | C14 | C13 | C3T | 179.0° | 179.9° |
| C22 | C23 | C24 | H9 | 180.0° | 179.6° |
| C22 | C23 | C24 | C25 | 1.2° | 0.6° |
| C23 | C22 | C27 | C26 | 2.0° | 0.3° |
| C23 | C22 | C27 | H6 | 178.1° | 179.8° |
| C22 | C23 | C24 | H8 | 178.8° | 179.7° |
| C24 | C23 | C22 | C27 | 2.2° | 0.6° |
| C23 | C24 | C25 | H8 | 180.0° | 179.7° |
| C23 | C24 | C25 | C26 | 0.0° | 0.3° |
| C23 | C24 | C25 | C3U | 177.1° | 179.7° |
| C10 | C11 | C12 | H5 | 180.0° | 179.8° |
| C10 | C11 | C12 | C13 | 1.7° | 0.5° |
| C11 | C10 | C15 | H2 | 175.1° | 179.7° |
| C10 | C11 | C12 | H4 | 178.3° | 179.8° |
| C22 | C27 | C26 | H6 | 180.0° | 179.9° |
| C22 | C27 | C26 | C25 | 0.7° | 0.0° |
| C22 | C27 | C26 | H7 | 179.3° | 179.9° |
| C27 | C22 | C23 | H9 | 177.8° | 179.7° |
| C14 | C13 | C12 | C11 | 2.7° | 0.3° |
| C14 | C13 | C12 | C3T | 177.5° | 179.9° |
| C14 | C13 | C3T | O2T | 152.7° | 0.0° |
| C13 | C14 | C15 | H2 | 179.5° | 180.0° |
| C14 | C13 | C12 | H4 | 177.3° | 180.0° |
| C14 | C13 | C3T | O2 | 26.7° | 180.0° |
| C24 | C25 | C26 | C27 | 0.2° | 0.0° |
| C24 | C25 | C26 | C3U | 176.9° | 179.9° |
| C24 | C25 | C3U | O2U | 36.1° | 180.0° |
| C24 | C25 | C26 | H7 | 179.8° | 179.9° |
| C25 | C24 | C23 | H9 | 178.8° | 179.7° |
| C24 | C25 | C3U | O1 | 147.7° | 0.1° |
| C11 | C12 | C13 | H4 | 180.0° | 179.7° |
| C11 | C12 | C13 | C3T | 179.8° | 179.8° |
| C27 | C26 | C25 | H7 | 180.0° | 180.0° |
| C27 | C26 | C25 | C3U | 176.7° | 180.0° |
| C12 | C13 | C3T | O2T | 24.6° | 179.9° |
| C12 | C13 | C14 | H3 | 176.5° | 179.9° |
| C13 | C12 | C11 | H5 | 178.3° | 179.7° |
| C12 | C13 | C3T | O2 | 156.0° | 0.0° |
| C13 | C3T | O2T | O2 | 179.5° | 180.0° |
| C3T | C13 | C14 | H3 | 1.0° | 0.0° |
| C3T | C13 | C12 | H4 | 0.2° | 0.1° |
| C13 | C3T | O2 | H17 | 179.4° | 180.0° |
| C26 | C25 | C3U | O2U | 141.0° | 0.0° |
| C25 | C26 | C27 | H6 | 179.3° | 180.0° |
| C26 | C25 | C24 | H8 | 180.0° | 180.0° |
| C26 | C25 | C3U | O1 | 35.1° | 180.0° |
| C25 | C3U | O2U | O1 | 176.0° | 180.0° |
| C3U | C25 | C26 | H7 | 3.3° | 0.0° |
| C3U | C25 | C24 | H8 | 2.9° | 0.0° |
| C25 | C3U | O1 | H16 | 176.2° | 180.0° |
| O2T | C3T | O2 | H17 | 0.0° | 0.0° |
| O2U | C3U | O1 | H16 | 0.0° | 0.1° |
| H2 | C15 | C14 | H3 | 0.4° | 0.1° |
| H4 | C12 | C11 | H5 | 1.7° | 0.0° |
| H6 | C27 | C26 | H7 | 0.7° | 0.0° |
| H8 | C24 | C23 | H9 | 1.2° | 0.1° |
| H12 | C21 | C20 | H13 | 7.1° | 0.0° |
| H14 | C18 | C17 | H15 | 0.1° | 0.3° |
