WHW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.21Å | 1.26Å | |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C1 | O2 | sing | 1.34Å | 1.26Å | |
| H2 | C2 | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| H3 | C3 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C12 | O3 | doub | 1.21Å | 1.21Å | |
| H4A | C4 | sing | 1.09Å | 1.10Å | |
| H4 | C4 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| H6A | C6 | sing | 1.09Å | 1.10Å | |
| H6 | C6 | sing | 1.09Å | 1.10Å | |
| C6 | C7 | sing | 1.53Å | 1.51Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | C8 | sing | 1.53Å | 1.51Å | |
| H8 | C8 | sing | 1.09Å | 1.10Å | |
| H8A | C8 | sing | 1.09Å | 1.10Å | |
| C8 | C9 | sing | 1.53Å | 1.50Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | C13 | sing | 1.54Å | 1.55Å | |
| C9 | C10 | sing | 1.51Å | 1.55Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | doub | 1.33Å | 1.35Å | |
| C12 | C11 | sing | 1.46Å | 1.46Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | C12 | sing | 1.52Å | 1.50Å | |
| H13 | C13 | sing | 1.09Å | 1.10Å | |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| H14A | C14 | sing | 1.09Å | 1.10Å | |
| C15 | C14 | sing | 1.51Å | 1.52Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| H15 | C15 | sing | 1.08Å | 1.08Å | |
| C15 | C16 | doub | 1.31Å | 1.36Å | |
| H16 | C16 | sing | 1.08Å | 1.08Å | |
| C16 | C17 | sing | 1.51Å | 1.52Å | |
| H17 | C17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| H18B | C18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 121.8° | 120.0° |
| O1 | C1 | O2 | 116.8° | 120.0° |
| C2 | C1 | O2 | 121.5° | 120.0° |
| C1 | C2 | H2 | 109.5° | 109.4° |
| C1 | C2 | C3 | 109.5° | 109.5° |
| C1 | C2 | H2A | 109.5° | 109.5° |
| C1 | O2 | HO2 | 109.5° | 116.9° |
| H2 | C2 | C3 | 109.4° | 109.5° |
| H2 | C2 | H2A | 109.5° | 109.4° |
| C3 | C2 | H2A | 109.5° | 109.5° |
| C2 | C3 | H3 | 109.6° | 109.4° |
| C2 | C3 | C4 | 108.8° | 109.4° |
| C2 | C3 | H3A | 109.6° | 109.5° |
| H3 | C3 | C4 | 109.6° | 109.5° |
| H3 | C3 | H3A | 109.5° | 109.5° |
| C4 | C3 | H3A | 109.6° | 109.5° |
| C3 | C4 | H4A | 110.0° | 109.5° |
| C3 | C4 | H4 | 110.0° | 109.5° |
| C3 | C4 | C5 | 107.4° | 109.5° |
| O3 | C12 | C11 | 125.7° | 126.2° |
| O3 | C12 | C13 | 124.7° | 126.3° |
| H4A | C4 | H4 | 109.4° | 109.4° |
| H4A | C4 | C5 | 110.0° | 109.5° |
| H4 | C4 | C5 | 110.0° | 109.4° |
| C4 | C5 | H5 | 108.4° | 109.4° |
| C4 | C5 | H5A | 108.4° | 109.4° |
| C4 | C5 | C6 | 113.7° | 109.5° |
| H5 | C5 | H5A | 109.5° | 109.5° |
| H5 | C5 | C6 | 108.4° | 109.5° |
| H5A | C5 | C6 | 108.4° | 109.5° |
| C5 | C6 | H6A | 110.1° | 109.5° |
| C5 | C6 | H6 | 110.1° | 109.5° |
| C5 | C6 | C7 | 106.7° | 109.5° |
| H6A | C6 | H6 | 109.5° | 109.5° |
| H6A | C6 | C7 | 110.2° | 109.4° |
| H6 | C6 | C7 | 110.2° | 109.5° |
| C6 | C7 | H7A | 109.1° | 109.4° |
| C6 | C7 | H7 | 109.1° | 109.5° |
| C6 | C7 | C8 | 111.0° | 109.5° |
| H7A | C7 | H7 | 109.5° | 109.5° |
| H7A | C7 | C8 | 109.1° | 109.5° |
| H7 | C7 | C8 | 109.1° | 109.5° |
| C7 | C8 | H8 | 109.0° | 109.5° |
| C7 | C8 | H8A | 108.9° | 109.5° |
| C7 | C8 | C9 | 111.7° | 109.5° |
| H8 | C8 | H8A | 109.5° | 109.5° |
| H8 | C8 | C9 | 108.9° | 109.5° |
| H8A | C8 | C9 | 108.9° | 109.4° |
| C8 | C9 | H9 | 109.2° | 110.3° |
| C8 | C9 | C13 | 114.4° | 110.3° |
| C8 | C9 | C10 | 112.9° | 110.2° |
| H9 | C9 | C13 | 108.5° | 110.2° |
| H9 | C9 | C10 | 108.6° | 110.2° |
| C13 | C9 | C10 | 103.0° | 105.6° |
| C9 | C13 | C12 | 105.1° | 104.1° |
| C9 | C13 | H13 | 107.8° | 110.5° |
| C9 | C13 | C14 | 115.3° | 110.5° |
| C9 | C10 | H10 | 124.1° | 124.8° |
| C9 | C10 | C11 | 111.7° | 110.5° |
| H10 | C10 | C11 | 124.1° | 124.7° |
| C10 | C11 | C12 | 110.0° | 112.3° |
| C10 | C11 | H11 | 125.0° | 123.9° |
| C12 | C11 | H11 | 125.0° | 123.9° |
| C11 | C12 | C13 | 109.6° | 107.5° |
| C12 | C13 | H13 | 108.5° | 110.5° |
| C12 | C13 | C14 | 111.8° | 110.6° |
| H13 | C13 | C14 | 108.0° | 110.5° |
| C13 | C14 | H14A | 109.7° | 109.4° |
| C13 | C14 | C15 | 108.6° | 109.4° |
| C13 | C14 | H14 | 109.7° | 109.5° |
| H14A | C14 | C15 | 109.7° | 109.4° |
| H14A | C14 | H14 | 109.5° | 109.5° |
| C15 | C14 | H14 | 109.7° | 109.5° |
| C14 | C15 | H15 | 118.2° | 120.0° |
| C14 | C15 | C16 | 123.7° | 120.0° |
| H15 | C15 | C16 | 118.1° | 120.0° |
| C15 | C16 | H16 | 118.2° | 120.0° |
| C15 | C16 | C17 | 123.6° | 120.0° |
| H16 | C16 | C17 | 118.2° | 120.0° |
| C16 | C17 | H17 | 109.6° | 109.5° |
| C16 | C17 | H17A | 109.6° | 109.4° |
| C16 | C17 | C18 | 109.1° | 109.5° |
| H17 | C17 | H17A | 109.5° | 109.4° |
| H17 | C17 | C18 | 109.6° | 109.5° |
| H17A | C17 | C18 | 109.6° | 109.5° |
| C17 | C18 | H18B | 109.5° | 109.5° |
| C17 | C18 | H18A | 109.5° | 109.5° |
| C17 | C18 | H18 | 109.5° | 109.5° |
| H18B | C18 | H18A | 109.5° | 109.4° |
| H18B | C18 | H18 | 109.5° | 109.5° |
| H18A | C18 | H18 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | O2 | 179.2° | 179.7° |
| O1 | C1 | C2 | H2 | 2.4° | 119.7° |
| O1 | C1 | C2 | C3 | 117.6° | 0.2° |
| O1 | C1 | C2 | H2A | 122.4° | 120.3° |
| O1 | C1 | O2 | HO2 | 0.0° | 0.1° |
| C1 | C2 | H2 | C3 | 120.0° | 120.0° |
| C1 | C2 | H2 | H2A | 120.0° | 120.0° |
| C1 | C2 | C3 | H2A | 120.0° | 120.0° |
| C2 | C1 | O2 | HO2 | 179.2° | 179.8° |
| C1 | C2 | C3 | H3 | 31.4° | 60.0° |
| C1 | C2 | C3 | C4 | 151.3° | 180.0° |
| C1 | C2 | C3 | H3A | 88.8° | 60.0° |
| O2 | C1 | C2 | H2 | 176.8° | 60.0° |
| O2 | C1 | C2 | C3 | 63.2° | 180.0° |
| O2 | C1 | C2 | H2A | 56.8° | 60.0° |
| H2 | C2 | C3 | H2A | 120.0° | 120.0° |
| H2 | C2 | C3 | H3 | 151.4° | 180.0° |
| H2 | C2 | C3 | C4 | 88.7° | 60.0° |
| H2 | C2 | C3 | H3A | 31.2° | 60.0° |
| C2 | C3 | H3 | C4 | 119.3° | 120.0° |
| C2 | C3 | H3 | H3A | 120.3° | 120.0° |
| C2 | C3 | C4 | H3A | 119.9° | 120.0° |
| C2 | C3 | C4 | H4A | 160.0° | 60.0° |
| C2 | C3 | C4 | H4 | 39.4° | 60.1° |
| C2 | C3 | C4 | C5 | 80.3° | 180.0° |
| H2A | C2 | C3 | H3 | 88.6° | 60.0° |
| H2A | C2 | C3 | C4 | 31.3° | 60.0° |
| H2A | C2 | C3 | H3A | 151.2° | 180.0° |
| H3 | C3 | C4 | H3A | 120.3° | 120.1° |
| H3 | C3 | C4 | H4A | 80.1° | 60.0° |
| H3 | C3 | C4 | H4 | 159.2° | 180.0° |
| H3 | C3 | C4 | C5 | 39.5° | 60.0° |
| C3 | C4 | H4A | H4 | 121.0° | 120.0° |
| C3 | C4 | H4A | C5 | 118.1° | 120.0° |
| C3 | C4 | H4 | C5 | 118.1° | 120.0° |
| C3 | C4 | C5 | H5 | 90.0° | 60.0° |
| C3 | C4 | C5 | H5A | 28.7° | 60.0° |
| C3 | C4 | C5 | C6 | 149.4° | 180.0° |
| H3A | C3 | C4 | H4A | 40.1° | 180.0° |
| H3A | C3 | C4 | H4 | 80.5° | 59.9° |
| H3A | C3 | C4 | C5 | 159.8° | 60.0° |
| O3 | C12 | C13 | C9 | 173.9° | 180.0° |
| O3 | C12 | C11 | C10 | 176.7° | 180.0° |
| O3 | C12 | C11 | C13 | 178.9° | 179.9° |
| O3 | C12 | C11 | H11 | 3.3° | 0.0° |
| O3 | C12 | C13 | H13 | 58.7° | 61.4° |
| O3 | C12 | C13 | C14 | 60.3° | 61.4° |
| H4A | C4 | H4 | C5 | 120.9° | 119.9° |
| H4A | C4 | C5 | H5 | 150.3° | 60.1° |
| H4A | C4 | C5 | H5A | 90.9° | 180.0° |
| H4A | C4 | C5 | C6 | 29.7° | 60.0° |
| H4 | C4 | C5 | H5 | 29.7° | 180.0° |
| H4 | C4 | C5 | H5A | 148.5° | 60.0° |
| H4 | C4 | C5 | C6 | 90.9° | 60.0° |
| C4 | C5 | H5 | H5A | 118.1° | 119.9° |
| C4 | C5 | H5 | C6 | 123.8° | 120.0° |
| C4 | C5 | H5A | C6 | 123.9° | 120.0° |
| C4 | C5 | C6 | H6A | 66.6° | 60.0° |
| C4 | C5 | C6 | H6 | 54.3° | 60.0° |
| C4 | C5 | C6 | C7 | 173.8° | 180.0° |
| H5 | C5 | H5A | C6 | 118.1° | 120.1° |
| H5 | C5 | C6 | H6A | 172.8° | 59.9° |
| H5 | C5 | C6 | H6 | 66.3° | NaN° |
| H5 | C5 | C6 | C7 | 53.2° | 60.0° |
| H5A | C5 | C6 | H6A | 54.1° | 180.0° |
| H5A | C5 | C6 | H6 | 174.9° | 59.9° |
| H5A | C5 | C6 | C7 | 65.5° | 60.1° |
| C5 | C6 | H6A | H6 | 121.2° | 120.1° |
| C5 | C6 | H6A | C7 | 117.5° | 120.0° |
| C5 | C6 | H6 | C7 | 117.5° | 120.0° |
| C5 | C6 | C7 | H7A | 61.2° | 60.0° |
| C5 | C6 | C7 | H7 | 58.4° | 59.9° |
| C5 | C6 | C7 | C8 | 178.6° | 180.0° |
| H6A | C6 | H6 | C7 | 121.3° | 119.9° |
| H6A | C6 | C7 | H7A | 179.2° | 180.0° |
| H6A | C6 | C7 | H7 | 61.2° | 60.0° |
| H6A | C6 | C7 | C8 | 59.0° | 60.0° |
| H6 | C6 | C7 | H7A | 58.4° | 60.1° |
| H6 | C6 | C7 | H7 | 177.9° | 180.0° |
| H6 | C6 | C7 | C8 | 61.8° | 59.9° |
| C6 | C7 | H7A | H7 | 119.3° | 119.9° |
| C6 | C7 | H7A | C8 | 121.4° | 120.0° |
| C6 | C7 | H7 | C8 | 121.4° | 120.0° |
| C6 | C7 | C8 | H8 | 54.2° | 60.0° |
| C6 | C7 | C8 | H8A | 65.2° | 60.1° |
| C6 | C7 | C8 | C9 | 174.5° | 180.0° |
| H7A | C7 | H7 | C8 | 119.3° | 120.0° |
| H7A | C7 | C8 | H8 | 174.4° | 60.0° |
| H7A | C7 | C8 | H8A | 55.0° | 180.0° |
| H7A | C7 | C8 | C9 | 65.3° | 60.0° |
| H7 | C7 | C8 | H8 | 66.1° | 180.0° |
| H7 | C7 | C8 | H8A | 174.6° | 59.9° |
| H7 | C7 | C8 | C9 | 54.2° | 60.0° |
| C7 | C8 | H8 | H8A | 119.0° | 120.0° |
| C7 | C8 | H8 | C9 | 122.0° | 120.0° |
| C7 | C8 | H8A | C9 | 122.0° | 119.9° |
| C7 | C8 | C9 | H9 | 61.2° | 54.3° |
| C7 | C8 | C9 | C13 | 60.6° | 176.2° |
| C7 | C8 | C9 | C10 | 178.0° | 67.6° |
| H8 | C8 | H8A | C9 | 119.0° | 120.0° |
| H8 | C8 | C9 | H9 | 59.1° | 174.3° |
| H8 | C8 | C9 | C13 | 179.0° | 63.8° |
| H8 | C8 | C9 | C10 | 61.7° | 52.4° |
| H8A | C8 | C9 | H9 | 178.5° | 65.7° |
| H8A | C8 | C9 | C13 | 59.7° | 56.2° |
| H8A | C8 | C9 | C10 | 57.6° | 172.4° |
| C8 | C9 | H9 | C13 | 125.3° | 121.9° |
| C8 | C9 | H9 | C10 | 123.5° | 121.9° |
| C8 | C9 | C13 | C10 | 122.9° | 119.1° |
| C8 | C9 | C10 | H10 | 60.9° | 61.0° |
| C8 | C9 | C10 | C11 | 119.1° | 119.0° |
| C8 | C9 | C13 | C12 | 115.9° | 119.0° |
| C8 | C9 | C13 | H13 | 0.3° | 0.3° |
| C8 | C9 | C13 | C14 | 120.5° | 122.3° |
| H9 | C9 | C13 | C10 | 114.9° | 119.0° |
| H9 | C9 | C10 | H10 | 60.3° | 60.9° |
| H9 | C9 | C10 | C11 | 119.7° | 119.0° |
| H9 | C9 | C13 | C12 | 121.9° | 119.1° |
| H9 | C9 | C13 | H13 | 122.5° | 122.2° |
| H9 | C9 | C13 | C14 | 1.7° | 0.4° |
| C13 | C9 | C10 | H10 | 175.2° | 179.9° |
| C13 | C9 | C10 | C11 | 4.8° | 0.1° |
| C9 | C13 | C12 | C11 | 7.2° | 0.1° |
| C9 | C13 | C12 | H13 | 115.2° | 118.6° |
| C9 | C13 | C12 | C14 | 125.8° | 118.7° |
| C9 | C13 | H13 | C14 | 125.2° | 122.6° |
| C9 | C13 | C14 | H14A | 48.0° | 65.1° |
| C9 | C13 | C14 | C15 | 167.9° | 175.0° |
| C9 | C13 | C14 | H14 | 72.3° | 54.9° |
| C9 | C10 | H10 | C11 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.4° | 0.0° |
| C9 | C10 | C11 | H11 | 179.5° | 180.0° |
| C10 | C9 | C13 | C12 | 7.0° | 0.1° |
| C10 | C9 | C13 | H13 | 122.6° | 118.8° |
| C10 | C9 | C13 | C14 | 116.7° | 118.7° |
| H10 | C10 | C11 | C12 | 179.6° | 180.0° |
| H10 | C10 | C11 | H11 | 0.5° | 0.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 4.4° | 0.1° |
| C11 | C12 | C13 | H13 | 122.4° | 118.7° |
| C11 | C12 | C13 | C14 | 118.6° | 118.6° |
| H11 | C11 | C12 | C13 | 175.6° | 179.9° |
| C12 | C13 | H13 | C14 | 121.4° | 122.8° |
| C12 | C13 | C14 | H14A | 168.0° | 49.6° |
| C12 | C13 | C14 | C15 | 72.1° | 70.3° |
| C12 | C13 | C14 | H14 | 47.8° | 169.7° |
| H13 | C13 | C14 | H14A | 72.7° | 172.3° |
| H13 | C13 | C14 | C15 | 47.2° | 52.4° |
| H13 | C13 | C14 | H14 | 167.1° | 67.6° |
| C13 | C14 | H14A | C15 | 119.2° | 119.9° |
| C13 | C14 | H14A | H14 | 120.4° | 120.0° |
| C13 | C14 | C15 | H14 | 119.9° | 120.0° |
| C13 | C14 | C15 | H15 | 37.1° | 52.4° |
| C13 | C14 | C15 | C16 | 142.9° | 127.7° |
| H14A | C14 | C15 | H14 | 120.2° | 120.1° |
| H14A | C14 | C15 | H15 | 82.7° | 67.5° |
| H14A | C14 | C15 | C16 | 97.3° | 112.4° |
| C14 | C15 | H15 | C16 | 180.0° | 180.0° |
| C14 | C15 | C16 | H16 | 176.8° | 172.5° |
| C14 | C15 | C16 | C17 | 3.2° | 7.4° |
| H14 | C14 | C15 | H15 | 157.0° | 172.4° |
| H14 | C14 | C15 | C16 | 23.0° | 7.6° |
| H15 | C15 | C16 | H16 | 3.2° | 7.5° |
| H15 | C15 | C16 | C17 | 176.8° | 172.5° |
| C15 | C16 | H16 | C17 | 180.0° | 179.9° |
| C15 | C16 | C17 | H17 | 85.0° | 113.6° |
| C15 | C16 | C17 | H17A | 35.1° | 6.3° |
| C15 | C16 | C17 | C18 | 155.1° | 126.3° |
| H16 | C16 | C17 | H17 | 95.0° | 66.3° |
| H16 | C16 | C17 | H17A | 144.9° | 173.8° |
| H16 | C16 | C17 | C18 | 25.0° | 53.8° |
| C16 | C17 | H17 | H17A | 120.2° | 119.9° |
| C16 | C17 | H17 | C18 | 119.6° | 120.0° |
| C16 | C17 | H17A | C18 | 119.6° | 120.0° |
| C16 | C17 | C18 | H18B | 180.0° | 180.0° |
| C16 | C17 | C18 | H18A | 60.0° | 60.0° |
| C16 | C17 | C18 | H18 | 60.0° | 60.0° |
| H17 | C17 | H17A | C18 | 120.2° | 120.1° |
| H17 | C17 | C18 | H18B | 60.1° | 59.9° |
| H17 | C17 | C18 | H18A | 179.9° | 60.0° |
| H17 | C17 | C18 | H18 | 60.0° | 180.0° |
| H17A | C17 | C18 | H18B | 60.1° | 60.1° |
| H17A | C17 | C18 | H18A | 59.9° | 180.0° |
| H17A | C17 | C18 | H18 | 179.9° | 60.0° |
| C17 | C18 | H18B | H18A | 120.0° | 120.0° |
| C17 | C18 | H18B | H18 | 120.0° | 120.1° |
| C17 | C18 | H18A | H18 | 120.0° | 120.1° |
| H18B | C18 | H18A | H18 | 120.0° | 120.0° |
