PW6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C27 | doub | 1.22Å | 1.26Å | |
| O3 | C27 | sing | 1.35Å | 1.22Å | |
| C27 | C26 | sing | 1.47Å | 1.49Å | |
| C26 | C25 | doub | 1.33Å | 1.39Å | |
| C25 | C24 | sing | 1.51Å | 1.36Å | |
| C24 | C23 | sing | 1.51Å | 1.43Å | |
| C23 | C22 | doub | 1.34Å | 1.32Å | |
| C22 | C21 | sing | 1.42Å | 1.42Å | |
| C21 | C20 | doub | 1.36Å | 1.36Å | |
| C20 | C19 | sing | 1.41Å | 1.38Å | |
| C19 | C18 | doub | 1.37Å | 1.38Å | |
| C18 | C17 | sing | 1.40Å | 1.38Å | |
| C17 | C16 | doub | 1.38Å | 1.35Å | |
| C16 | C15 | sing | 1.40Å | 1.42Å | |
| C15 | C14 | doub | 1.38Å | 1.36Å | |
| C14 | C13 | sing | 1.40Å | 1.39Å | |
| C13 | C12 | doub | 1.38Å | 1.36Å | |
| C12 | C11 | sing | 1.40Å | 1.38Å | |
| C11 | C10 | doub | 1.38Å | 1.40Å | |
| C10 | C9 | sing | 1.40Å | 1.37Å | |
| C9 | C8 | doub | 1.38Å | 1.39Å | |
| C8 | C7 | sing | 1.39Å | 1.39Å | |
| C7 | C6 | doub | 1.38Å | 1.39Å | |
| C6 | C5 | sing | 1.39Å | 1.39Å | |
| C5 | C3 | doub | 1.38Å | 1.38Å | |
| C1 | C2 | sing | 1.51Å | 1.49Å | |
| C3 | C2 | sing | 1.39Å | 1.43Å | |
| C3 | C4 | sing | 1.51Å | 1.45Å | |
| C2 | O1 | doub | 1.22Å | 1.26Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å | |
| C1 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.08Å | 1.08Å | |
| C16 | H20 | sing | 1.08Å | 1.08Å | |
| C17 | H21 | sing | 1.08Å | 1.08Å | |
| C18 | H22 | sing | 1.08Å | 1.08Å | |
| C19 | H23 | sing | 1.08Å | 1.08Å | |
| C20 | H24 | sing | 1.08Å | 1.08Å | |
| C21 | H25 | sing | 1.08Å | 1.08Å | |
| C22 | H26 | sing | 1.08Å | 1.08Å | |
| C23 | H27 | sing | 1.08Å | 1.08Å | |
| C24 | H28 | sing | 1.09Å | 1.10Å | |
| C25 | H29 | sing | 1.08Å | 1.08Å | |
| C26 | H30 | sing | 1.08Å | 1.08Å | |
| O3 | H32 | sing | 0.97Å | 0.95Å | |
| C24 | H7 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C27 | O3 | 125.3° | 120.0° |
| O2 | C27 | C26 | 115.0° | 120.0° |
| O3 | C27 | C26 | 119.7° | 120.0° |
| C27 | O3 | H32 | 109.5° | 117.0° |
| C27 | C26 | C25 | 120.6° | 120.0° |
| C27 | C26 | H30 | 119.7° | 120.0° |
| C26 | C25 | C24 | 125.5° | 120.0° |
| C26 | C25 | H29 | 117.3° | 120.0° |
| C25 | C26 | H30 | 119.7° | 120.0° |
| C25 | C24 | C23 | 125.4° | 109.4° |
| C25 | C24 | H28 | 105.3° | 109.4° |
| C24 | C25 | H29 | 117.3° | 120.0° |
| C25 | C24 | H7 | 105.3° | 109.4° |
| C24 | C23 | C22 | 125.0° | 120.0° |
| C24 | C23 | H27 | 117.5° | 120.0° |
| C23 | C24 | H28 | 105.4° | 109.5° |
| C23 | C24 | H7 | 105.3° | 109.5° |
| C23 | C22 | C21 | 126.8° | 120.0° |
| C23 | C22 | H26 | 116.6° | 119.9° |
| C22 | C23 | H27 | 117.5° | 120.0° |
| C22 | C21 | C20 | 127.6° | 120.0° |
| C22 | C21 | H25 | 116.2° | 120.0° |
| C21 | C22 | H26 | 116.6° | 120.0° |
| C21 | C20 | C19 | 127.0° | 120.0° |
| C21 | C20 | H24 | 116.5° | 120.0° |
| C20 | C21 | H25 | 116.1° | 120.0° |
| C20 | C19 | C18 | 126.7° | 120.0° |
| C20 | C19 | H23 | 116.7° | 120.0° |
| C19 | C20 | H24 | 116.5° | 120.0° |
| C19 | C18 | C17 | 126.6° | 120.0° |
| C19 | C18 | H22 | 116.7° | 120.0° |
| C18 | C19 | H23 | 116.7° | 120.0° |
| C18 | C17 | C16 | 125.9° | 120.0° |
| C18 | C17 | H21 | 117.0° | 120.0° |
| C17 | C18 | H22 | 116.7° | 120.0° |
| C17 | C16 | C15 | 124.9° | 120.0° |
| C17 | C16 | H20 | 117.6° | 120.0° |
| C16 | C17 | H21 | 117.1° | 120.0° |
| C16 | C15 | C14 | 129.9° | 120.0° |
| C16 | C15 | H19 | 115.0° | 120.0° |
| C15 | C16 | H20 | 117.5° | 120.0° |
| C15 | C14 | C13 | 126.8° | 120.0° |
| C15 | C14 | H4 | 116.6° | 120.0° |
| C14 | C15 | H19 | 115.0° | 120.0° |
| C14 | C13 | C12 | 128.6° | 120.0° |
| C13 | C14 | H4 | 116.6° | 120.0° |
| C14 | C13 | H15 | 115.7° | 120.0° |
| C13 | C12 | C11 | 127.5° | 120.0° |
| C13 | C12 | H14 | 116.2° | 120.1° |
| C12 | C13 | H15 | 115.7° | 119.9° |
| C12 | C11 | C10 | 124.3° | 120.0° |
| C12 | C11 | H8 | 117.9° | 120.0° |
| C11 | C12 | H14 | 116.2° | 120.0° |
| C11 | C10 | C9 | 125.8° | 120.0° |
| C10 | C11 | H8 | 117.8° | 119.9° |
| C11 | C10 | H13 | 117.1° | 119.9° |
| C10 | C9 | C8 | 128.1° | 120.0° |
| C10 | C9 | H12 | 116.0° | 119.9° |
| C9 | C10 | H13 | 117.1° | 120.0° |
| C9 | C8 | C7 | 126.8° | 120.0° |
| C9 | C8 | H11 | 116.6° | 120.0° |
| C8 | C9 | H12 | 116.0° | 120.1° |
| C8 | C7 | C6 | 123.3° | 120.0° |
| C8 | C7 | H10 | 118.4° | 120.0° |
| C7 | C8 | H11 | 116.6° | 120.0° |
| C7 | C6 | C5 | 123.4° | 120.0° |
| C7 | C6 | H6 | 118.3° | 120.0° |
| C6 | C7 | H10 | 118.3° | 120.0° |
| C6 | C5 | C3 | 130.0° | 120.0° |
| C6 | C5 | H5 | 115.0° | 120.0° |
| C5 | C6 | H6 | 118.3° | 120.0° |
| C5 | C3 | C2 | 120.7° | 120.0° |
| C5 | C3 | C4 | 120.7° | 120.0° |
| C3 | C5 | H5 | 115.0° | 120.0° |
| C1 | C2 | C3 | 119.4° | 120.0° |
| C1 | C2 | O1 | 119.5° | 120.0° |
| C2 | C1 | H16 | 109.5° | 109.5° |
| C2 | C1 | H17 | 109.5° | 109.4° |
| C2 | C1 | H18 | 109.4° | 109.5° |
| C2 | C3 | C4 | 118.5° | 120.0° |
| C3 | C2 | O1 | 121.0° | 120.0° |
| C3 | C4 | H1 | 109.5° | 109.5° |
| C3 | C4 | H2 | 109.5° | 109.4° |
| C3 | C4 | H3 | 109.5° | 109.5° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H1 | C4 | H3 | 109.5° | 109.5° |
| H2 | C4 | H3 | 109.5° | 109.4° |
| H16 | C1 | H17 | 109.5° | 109.5° |
| H16 | C1 | H18 | 109.5° | 109.5° |
| H17 | C1 | H18 | 109.5° | 109.4° |
| H28 | C24 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C27 | O3 | C26 | 178.7° | 179.9° |
| O2 | C27 | C26 | C25 | 171.3° | 0.1° |
| O2 | C27 | C26 | H30 | 8.8° | 180.0° |
| O2 | C27 | O3 | H32 | 0.0° | 0.1° |
| O3 | C27 | C26 | C25 | 7.5° | 180.0° |
| O3 | C27 | C26 | H30 | 172.4° | 0.1° |
| C27 | C26 | C25 | H30 | 180.0° | 179.9° |
| C27 | C26 | C25 | C24 | 146.1° | 180.0° |
| C27 | C26 | C25 | H29 | 33.9° | 0.0° |
| C26 | C27 | O3 | H32 | 178.6° | 180.0° |
| C26 | C25 | C24 | H29 | 180.0° | 180.0° |
| C26 | C25 | C24 | C23 | 163.5° | 125.0° |
| C26 | C25 | C24 | H28 | 74.3° | 5.0° |
| C26 | C25 | C24 | H7 | 41.4° | 115.0° |
| C25 | C24 | C23 | H28 | 122.1° | 120.0° |
| C25 | C24 | C23 | H7 | 122.1° | 120.0° |
| C25 | C24 | C23 | C22 | 162.8° | 125.0° |
| C25 | C24 | C23 | H27 | 17.2° | 55.0° |
| C25 | C24 | H28 | H7 | 112.8° | 120.0° |
| C24 | C25 | C26 | H30 | 33.9° | 0.0° |
| C24 | C23 | C22 | H27 | 180.0° | 180.0° |
| C24 | C23 | C22 | C21 | 173.3° | 180.0° |
| C24 | C23 | C22 | H26 | 6.7° | 0.0° |
| C23 | C24 | H28 | H7 | 112.8° | 120.1° |
| C23 | C24 | C25 | H29 | 16.5° | 55.0° |
| C23 | C22 | C21 | H26 | 180.0° | 180.0° |
| C23 | C22 | C21 | C20 | 167.2° | 180.0° |
| C23 | C22 | C21 | H25 | 12.8° | 0.0° |
| C22 | C23 | C24 | H28 | 75.1° | 115.0° |
| C22 | C23 | C24 | H7 | 40.7° | 5.0° |
| C22 | C21 | C20 | H25 | 180.0° | 180.0° |
| C22 | C21 | C20 | C19 | 6.7° | 0.0° |
| C22 | C21 | C20 | H24 | 173.2° | 180.0° |
| C21 | C22 | C23 | H27 | 6.7° | 0.0° |
| C21 | C20 | C19 | H24 | 180.0° | 180.0° |
| C21 | C20 | C19 | C18 | 177.9° | 180.0° |
| C21 | C20 | C19 | H23 | 2.1° | 0.0° |
| C20 | C21 | C22 | H26 | 12.8° | 0.0° |
| C20 | C19 | C18 | H23 | 180.0° | 180.0° |
| C20 | C19 | C18 | C17 | 174.1° | 180.0° |
| C20 | C19 | C18 | H22 | 6.0° | 0.0° |
| C19 | C20 | C21 | H25 | 173.3° | 180.0° |
| C19 | C18 | C17 | H22 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 173.6° | 180.0° |
| C19 | C18 | C17 | H21 | 6.4° | 0.0° |
| C18 | C19 | C20 | H24 | 2.1° | 0.0° |
| C18 | C17 | C16 | H21 | 180.0° | 179.9° |
| C18 | C17 | C16 | C15 | 177.3° | 180.0° |
| C18 | C17 | C16 | H20 | 2.7° | 0.1° |
| C17 | C18 | C19 | H23 | 5.9° | 0.0° |
| C17 | C16 | C15 | H20 | 180.0° | 179.9° |
| C17 | C16 | C15 | C14 | 179.9° | 180.0° |
| C17 | C16 | C15 | H19 | 0.1° | 0.1° |
| C16 | C17 | C18 | H22 | 6.5° | 0.0° |
| C16 | C15 | C14 | H19 | 180.0° | 179.9° |
| C16 | C15 | C14 | C13 | 179.4° | 180.0° |
| C16 | C15 | C14 | H4 | 0.6° | 0.1° |
| C15 | C16 | C17 | H21 | 2.7° | 0.1° |
| C15 | C14 | C13 | H4 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 178.6° | 180.0° |
| C15 | C14 | C13 | H15 | 1.4° | 0.0° |
| C14 | C15 | C16 | H20 | 0.1° | 0.1° |
| C14 | C13 | C12 | H15 | 180.0° | 179.9° |
| C14 | C13 | C12 | C11 | 7.4° | 0.0° |
| C14 | C13 | C12 | H14 | 172.5° | 180.0° |
| C13 | C14 | C15 | H19 | 0.6° | 0.0° |
| C13 | C12 | C11 | H14 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 178.3° | 180.0° |
| C12 | C13 | C14 | H4 | 1.4° | 0.0° |
| C13 | C12 | C11 | H8 | 1.8° | 0.0° |
| C12 | C11 | C10 | H8 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 172.6° | 180.0° |
| C12 | C11 | C10 | H13 | 7.4° | 0.0° |
| C11 | C12 | C13 | H15 | 172.6° | 180.0° |
| C11 | C10 | C9 | H13 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 167.1° | 180.0° |
| C11 | C10 | C9 | H12 | 12.9° | 0.0° |
| C10 | C11 | C12 | H14 | 1.7° | 0.0° |
| C10 | C9 | C8 | H12 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 1.5° | 0.0° |
| C9 | C10 | C11 | H8 | 7.4° | 0.0° |
| C10 | C9 | C8 | H11 | 178.5° | 180.0° |
| C9 | C8 | C7 | H11 | 180.0° | 179.9° |
| C9 | C8 | C7 | C6 | 175.4° | 180.0° |
| C9 | C8 | C7 | H10 | 4.6° | 0.0° |
| C8 | C9 | C10 | H13 | 12.9° | 0.0° |
| C8 | C7 | C6 | H10 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 179.0° | 180.0° |
| C8 | C7 | C6 | H6 | 1.0° | 0.0° |
| C7 | C8 | C9 | H12 | 178.5° | 180.0° |
| C7 | C6 | C5 | H6 | 180.0° | 180.0° |
| C7 | C6 | C5 | C3 | 170.0° | 180.0° |
| C7 | C6 | C5 | H5 | 10.0° | 0.0° |
| C6 | C7 | C8 | H11 | 4.6° | 0.0° |
| C6 | C5 | C3 | H5 | 180.0° | 180.0° |
| C6 | C5 | C3 | C2 | 175.3° | 180.0° |
| C6 | C5 | C3 | C4 | 0.4° | 0.1° |
| C5 | C6 | C7 | H10 | 1.0° | 0.0° |
| C5 | C3 | C2 | C1 | 4.6° | 180.0° |
| C5 | C3 | C2 | C4 | 175.0° | 179.9° |
| C5 | C3 | C2 | O1 | 173.9° | 0.1° |
| C5 | C3 | C4 | H1 | 180.0° | 90.0° |
| C5 | C3 | C4 | H2 | 60.0° | 150.0° |
| C5 | C3 | C4 | H3 | 60.0° | 30.1° |
| C3 | C5 | C6 | H6 | 10.0° | 0.0° |
| C1 | C2 | C3 | O1 | 178.4° | 180.0° |
| C1 | C2 | C3 | C4 | 179.5° | 0.1° |
| C2 | C1 | H16 | H17 | 120.0° | 120.0° |
| C2 | C1 | H16 | H18 | 120.0° | 120.0° |
| C2 | C1 | H17 | H18 | 120.0° | 120.0° |
| C2 | C3 | C4 | H1 | 5.0° | 89.9° |
| C2 | C3 | C4 | H2 | 115.0° | 30.1° |
| C2 | C3 | C4 | H3 | 125.0° | 150.0° |
| C2 | C3 | C5 | H5 | 4.7° | 0.1° |
| C3 | C2 | C1 | H16 | 178.5° | 90.0° |
| C3 | C2 | C1 | H17 | 61.5° | 150.0° |
| C3 | C2 | C1 | H18 | 58.4° | 30.0° |
| C4 | C3 | C2 | O1 | 1.1° | 180.0° |
| C3 | C4 | H1 | H2 | 120.0° | 120.0° |
| C3 | C4 | H1 | H3 | 120.0° | 120.1° |
| C3 | C4 | H2 | H3 | 120.0° | 120.0° |
| C4 | C3 | C5 | H5 | 179.6° | 180.0° |
| O1 | C2 | C1 | H16 | 0.0° | 90.0° |
| O1 | C2 | C1 | H17 | 120.0° | 30.0° |
| O1 | C2 | C1 | H18 | 120.0° | 149.9° |
| H1 | C4 | H2 | H3 | 120.0° | 120.0° |
| H4 | C14 | C13 | H15 | 178.6° | 179.9° |
| H4 | C14 | C15 | H19 | 179.4° | 180.0° |
| H5 | C5 | C6 | H6 | 170.0° | 180.0° |
| H6 | C6 | C7 | H10 | 178.9° | 179.9° |
| H8 | C11 | C10 | H13 | 172.6° | 180.0° |
| H8 | C11 | C12 | H14 | 178.3° | 180.0° |
| H10 | C7 | C8 | H11 | 175.4° | 179.9° |
| H11 | C8 | C9 | H12 | 1.5° | 0.1° |
| H12 | C9 | C10 | H13 | 167.1° | 180.0° |
| H14 | C12 | C13 | H15 | 7.5° | 0.0° |
| H16 | C1 | H17 | H18 | 120.0° | 120.0° |
| H19 | C15 | C16 | H20 | 179.9° | 180.0° |
| H20 | C16 | C17 | H21 | 177.3° | 180.0° |
| H21 | C17 | C18 | H22 | 173.5° | 180.0° |
| H22 | C18 | C19 | H23 | 174.0° | 180.0° |
| H23 | C19 | C20 | H24 | 177.9° | 179.9° |
| H24 | C20 | C21 | H25 | 6.8° | 0.0° |
| H25 | C21 | C22 | H26 | 167.2° | 180.0° |
| H26 | C22 | C23 | H27 | 173.3° | 180.0° |
| H27 | C23 | C24 | H28 | 104.9° | 65.0° |
| H27 | C23 | C24 | H7 | 139.4° | 175.0° |
| H28 | C24 | C25 | H29 | 105.6° | 175.0° |
| H29 | C25 | C26 | H30 | 146.1° | 180.0° |
| H29 | C25 | C24 | H7 | 138.7° | 65.0° |
