Y3W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C10 | sing | 1.51Å | 1.52Å | |
| C3 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.42Å | Aromatic |
| C3 | C9 | sing | 1.51Å | 1.52Å | |
| C4 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C8 | sing | 1.51Å | 1.54Å | |
| C6 | O7 | sing | 1.36Å | 1.35Å | |
| C8 | C11 | sing | 1.53Å | 1.57Å | |
| C8 | C14 | sing | 1.53Å | 1.54Å | |
| C8 | C15 | sing | 1.53Å | 1.54Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C12 | O13 | sing | 1.45Å | 1.47Å | |
| O13 | C16 | sing | 1.34Å | 1.31Å | |
| C16 | O17 | doub | 1.21Å | 1.20Å | |
| C16 | C18 | sing | 1.51Å | 1.51Å | |
| C18 | C19 | sing | 1.53Å | 1.52Å | |
| C18 | C20 | sing | 1.53Å | 1.54Å | |
| C18 | C21 | sing | 1.53Å | 1.53Å | |
| C10 | H30 | sing | 1.09Å | 1.10Å | |
| C10 | H29 | sing | 1.09Å | 1.10Å | |
| C10 | H28 | sing | 1.09Å | 1.10Å | |
| C11 | H32 | sing | 1.09Å | 1.10Å | |
| C11 | H31 | sing | 1.09Å | 1.10Å | |
| C15 | H38 | sing | 1.09Å | 1.10Å | |
| C15 | H39 | sing | 1.09Å | 1.10Å | |
| C15 | H40 | sing | 1.09Å | 1.10Å | |
| C19 | H41 | sing | 1.09Å | 1.10Å | |
| C19 | H43 | sing | 1.09Å | 1.10Å | |
| C19 | H42 | sing | 1.09Å | 1.10Å | |
| C20 | H44 | sing | 1.09Å | 1.10Å | |
| C20 | H46 | sing | 1.09Å | 1.10Å | |
| C20 | H45 | sing | 1.09Å | 1.10Å | |
| C21 | H49 | sing | 1.09Å | 1.10Å | |
| C21 | H47 | sing | 1.09Å | 1.10Å | |
| C21 | H48 | sing | 1.09Å | 1.10Å | |
| C1 | H22 | sing | 1.08Å | 1.08Å | |
| C5 | H23 | sing | 1.08Å | 1.08Å | |
| O7 | H24 | sing | 0.97Å | 0.95Å | |
| C9 | H25 | sing | 1.09Å | 1.10Å | |
| C9 | H27 | sing | 1.09Å | 1.10Å | |
| C9 | H26 | sing | 1.09Å | 1.10Å | |
| C12 | H33 | sing | 1.09Å | 1.10Å | |
| C12 | H34 | sing | 1.09Å | 1.10Å | |
| C14 | H36 | sing | 1.09Å | 1.10Å | |
| C14 | H37 | sing | 1.09Å | 1.10Å | |
| C14 | H35 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.6° | 119.9° |
| C1 | C2 | C5 | 118.3° | 120.1° |
| C1 | C2 | C10 | 120.9° | 120.0° |
| C2 | C1 | H22 | 119.7° | 120.0° |
| C1 | C6 | C4 | 121.5° | 119.9° |
| C1 | C6 | O7 | 118.4° | 120.1° |
| C6 | C1 | H22 | 119.7° | 120.1° |
| C5 | C2 | C10 | 120.8° | 120.0° |
| C2 | C5 | C3 | 122.6° | 120.1° |
| C2 | C5 | H23 | 118.7° | 119.9° |
| C2 | C10 | H30 | 109.5° | 109.4° |
| C2 | C10 | H29 | 109.5° | 109.5° |
| C2 | C10 | H28 | 109.5° | 109.5° |
| C5 | C3 | C4 | 119.2° | 120.1° |
| C5 | C3 | C9 | 114.7° | 120.0° |
| C3 | C5 | H23 | 118.7° | 120.0° |
| C4 | C3 | C9 | 126.0° | 120.0° |
| C3 | C4 | C6 | 117.8° | 119.9° |
| C3 | C4 | C8 | 124.4° | 120.0° |
| C3 | C9 | H25 | 109.5° | 109.5° |
| C3 | C9 | H27 | 109.5° | 109.4° |
| C3 | C9 | H26 | 109.5° | 109.5° |
| C6 | C4 | C8 | 117.8° | 120.1° |
| C4 | C6 | O7 | 120.1° | 120.0° |
| C4 | C8 | C11 | 116.3° | 109.5° |
| C4 | C8 | C14 | 103.3° | 109.5° |
| C4 | C8 | C15 | 119.0° | 109.5° |
| C6 | O7 | H24 | 109.5° | 114.1° |
| C11 | C8 | C14 | 105.9° | 109.4° |
| C11 | C8 | C15 | 106.6° | 109.4° |
| C8 | C11 | C12 | 111.6° | 109.5° |
| C8 | C11 | H32 | 108.9° | 109.5° |
| C8 | C11 | H31 | 108.9° | 109.5° |
| C14 | C8 | C15 | 104.1° | 109.5° |
| C8 | C14 | H36 | 109.5° | 109.5° |
| C8 | C14 | H37 | 109.5° | 109.5° |
| C8 | C14 | H35 | 109.5° | 109.5° |
| C8 | C15 | H38 | 109.5° | 109.4° |
| C8 | C15 | H39 | 109.4° | 109.5° |
| C8 | C15 | H40 | 109.5° | 109.5° |
| C11 | C12 | O13 | 105.6° | 109.5° |
| C12 | C11 | H32 | 109.0° | 109.5° |
| C12 | C11 | H31 | 108.9° | 109.5° |
| C11 | C12 | H33 | 110.4° | 109.5° |
| C11 | C12 | H34 | 110.4° | 109.5° |
| C12 | O13 | C16 | 115.4° | 117.0° |
| O13 | C12 | H33 | 110.4° | 109.5° |
| O13 | C12 | H34 | 110.4° | 109.4° |
| O13 | C16 | O17 | 124.0° | 120.0° |
| O13 | C16 | C18 | 112.3° | 120.0° |
| O17 | C16 | C18 | 123.7° | 119.9° |
| C16 | C18 | C19 | 108.9° | 109.5° |
| C16 | C18 | C20 | 105.9° | 109.5° |
| C16 | C18 | C21 | 113.0° | 109.5° |
| C19 | C18 | C20 | 111.7° | 109.5° |
| C19 | C18 | C21 | 108.4° | 109.4° |
| C18 | C19 | H41 | 109.5° | 109.4° |
| C18 | C19 | H43 | 109.5° | 109.4° |
| C18 | C19 | H42 | 109.4° | 109.5° |
| C20 | C18 | C21 | 109.0° | 109.5° |
| C18 | C20 | H44 | 109.5° | 109.5° |
| C18 | C20 | H46 | 109.5° | 109.4° |
| C18 | C20 | H45 | 109.5° | 109.4° |
| C18 | C21 | H49 | 109.5° | 109.4° |
| C18 | C21 | H47 | 109.5° | 109.5° |
| C18 | C21 | H48 | 109.5° | 109.5° |
| H30 | C10 | H29 | 109.5° | 109.5° |
| H30 | C10 | H28 | 109.5° | 109.5° |
| H29 | C10 | H28 | 109.4° | 109.5° |
| H32 | C11 | H31 | 109.5° | 109.4° |
| H38 | C15 | H39 | 109.5° | 109.5° |
| H38 | C15 | H40 | 109.5° | 109.5° |
| H39 | C15 | H40 | 109.5° | 109.5° |
| H41 | C19 | H43 | 109.5° | 109.4° |
| H41 | C19 | H42 | 109.4° | 109.5° |
| H43 | C19 | H42 | 109.5° | 109.5° |
| H44 | C20 | H46 | 109.5° | 109.5° |
| H44 | C20 | H45 | 109.5° | 109.5° |
| H46 | C20 | H45 | 109.5° | 109.5° |
| H49 | C21 | H47 | 109.5° | 109.5° |
| H49 | C21 | H48 | 109.5° | 109.5° |
| H47 | C21 | H48 | 109.5° | 109.5° |
| H25 | C9 | H27 | 109.4° | 109.5° |
| H25 | C9 | H26 | 109.5° | 109.5° |
| H27 | C9 | H26 | 109.5° | 109.5° |
| H33 | C12 | H34 | 109.5° | 109.4° |
| H36 | C14 | H37 | 109.4° | 109.5° |
| H36 | C14 | H35 | 109.5° | 109.4° |
| H37 | C14 | H35 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H22 | 180.0° | 179.8° |
| C1 | C2 | C5 | C10 | 179.5° | 180.0° |
| C1 | C2 | C5 | C3 | 0.8° | 0.0° |
| C2 | C1 | C6 | C4 | 2.1° | 0.0° |
| C2 | C1 | C6 | O7 | 179.3° | 180.0° |
| C1 | C2 | C10 | H30 | 89.8° | 90.0° |
| C1 | C2 | C10 | H29 | 150.2° | 150.0° |
| C1 | C2 | C10 | H28 | 30.3° | 30.0° |
| C1 | C2 | C5 | H23 | 179.1° | 180.0° |
| C6 | C1 | C2 | C5 | 2.5° | 0.0° |
| C6 | C1 | C2 | C10 | 178.0° | 180.0° |
| C1 | C6 | C4 | C3 | 0.0° | 0.0° |
| C1 | C6 | C4 | O7 | 178.6° | 179.9° |
| C1 | C6 | C4 | C8 | 179.9° | 180.0° |
| C1 | C6 | O7 | H24 | 180.0° | 92.8° |
| C2 | C5 | C3 | H23 | 180.0° | 180.0° |
| C2 | C5 | C3 | C4 | 1.3° | 0.0° |
| C2 | C5 | C3 | C9 | 179.2° | 180.0° |
| C5 | C2 | C10 | H30 | 89.7° | 90.1° |
| C5 | C2 | C10 | H29 | 30.3° | 30.0° |
| C5 | C2 | C10 | H28 | 150.2° | 150.0° |
| C5 | C2 | C1 | H22 | 177.5° | 179.7° |
| C10 | C2 | C5 | C3 | 179.6° | 180.0° |
| C2 | C10 | H30 | H29 | 120.0° | 120.0° |
| C2 | C10 | H30 | H28 | 120.0° | 120.0° |
| C2 | C10 | H29 | H28 | 120.0° | 120.0° |
| C10 | C2 | C1 | H22 | 2.0° | 0.3° |
| C10 | C2 | C5 | H23 | 0.4° | 0.0° |
| C5 | C3 | C4 | C9 | 177.7° | 180.0° |
| C5 | C3 | C4 | C6 | 1.7° | 0.0° |
| C5 | C3 | C4 | C8 | 178.3° | 180.0° |
| C5 | C3 | C9 | H25 | 90.9° | 94.0° |
| C5 | C3 | C9 | H27 | 149.1° | 146.0° |
| C5 | C3 | C9 | H26 | 29.1° | 26.0° |
| C3 | C4 | C6 | C8 | 179.9° | 179.9° |
| C3 | C4 | C6 | O7 | 178.6° | 180.0° |
| C3 | C4 | C8 | C11 | 129.7° | 49.2° |
| C3 | C4 | C8 | C14 | 114.7° | 70.8° |
| C3 | C4 | C8 | C15 | 0.0° | 169.2° |
| C4 | C3 | C5 | H23 | 178.8° | 180.0° |
| C4 | C3 | C9 | H25 | 91.3° | 86.0° |
| C4 | C3 | C9 | H27 | 28.6° | 34.0° |
| C4 | C3 | C9 | H26 | 148.6° | 154.0° |
| C9 | C3 | C4 | C6 | 179.4° | 179.9° |
| C9 | C3 | C4 | C8 | 0.6° | 0.0° |
| C9 | C3 | C5 | H23 | 0.8° | 0.1° |
| C3 | C9 | H25 | H27 | 120.0° | 120.0° |
| C3 | C9 | H25 | H26 | 120.0° | 120.0° |
| C3 | C9 | H27 | H26 | 120.0° | 120.0° |
| C6 | C4 | C8 | C11 | 50.4° | 130.8° |
| C6 | C4 | C8 | C14 | 65.2° | 109.2° |
| C6 | C4 | C8 | C15 | 179.9° | 10.8° |
| C4 | C6 | C1 | H22 | 177.9° | 179.8° |
| C4 | C6 | O7 | H24 | 1.4° | 87.1° |
| C8 | C4 | C6 | O7 | 1.5° | 0.1° |
| C4 | C8 | C11 | C14 | 114.1° | 120.0° |
| C4 | C8 | C11 | C15 | 135.4° | 120.0° |
| C4 | C8 | C14 | C15 | 125.0° | 120.0° |
| C4 | C8 | C11 | C12 | 56.0° | 173.9° |
| C4 | C8 | C11 | H32 | 64.3° | 66.1° |
| C4 | C8 | C11 | H31 | 176.3° | 53.9° |
| C4 | C8 | C15 | H38 | 180.0° | 68.9° |
| C4 | C8 | C15 | H39 | 60.0° | 171.1° |
| C4 | C8 | C15 | H40 | 60.0° | 51.1° |
| C4 | C8 | C14 | H36 | 180.0° | 65.5° |
| C4 | C8 | C14 | H37 | 60.0° | 174.5° |
| C4 | C8 | C14 | H35 | 60.0° | 54.5° |
| O7 | C6 | C1 | H22 | 0.7° | 0.3° |
| C11 | C8 | C14 | C15 | 112.2° | 120.0° |
| C8 | C11 | C12 | H32 | 120.3° | 120.1° |
| C8 | C11 | C12 | H31 | 120.3° | 120.0° |
| C8 | C11 | C12 | O13 | 173.7° | 180.0° |
| C8 | C11 | H32 | H31 | 119.0° | 120.0° |
| C11 | C8 | C15 | H38 | 46.1° | 171.0° |
| C11 | C8 | C15 | H39 | 166.1° | 51.1° |
| C11 | C8 | C15 | H40 | 74.0° | 69.0° |
| C8 | C11 | C12 | H33 | 66.9° | 60.0° |
| C8 | C11 | C12 | H34 | 54.3° | 60.0° |
| C11 | C8 | C14 | H36 | 57.2° | 54.5° |
| C11 | C8 | C14 | H37 | 62.7° | 65.5° |
| C11 | C8 | C14 | H35 | 177.3° | 174.5° |
| C14 | C8 | C11 | C12 | 170.1° | 66.1° |
| C14 | C8 | C11 | H32 | 49.8° | 54.0° |
| C14 | C8 | C11 | H31 | 69.5° | 173.9° |
| C14 | C8 | C15 | H38 | 65.7° | 51.1° |
| C14 | C8 | C15 | H39 | 54.3° | 68.9° |
| C14 | C8 | C15 | H40 | 174.3° | 171.1° |
| C8 | C14 | H36 | H37 | 120.0° | 120.1° |
| C8 | C14 | H36 | H35 | 120.0° | 120.0° |
| C8 | C14 | H37 | H35 | 120.0° | 120.0° |
| C15 | C8 | C11 | C12 | 79.4° | 53.9° |
| C15 | C8 | C11 | H32 | 160.3° | 173.9° |
| C15 | C8 | C11 | H31 | 40.9° | 66.1° |
| C8 | C15 | H38 | H39 | 120.0° | 120.0° |
| C8 | C15 | H38 | H40 | 120.0° | 120.0° |
| C8 | C15 | H39 | H40 | 120.0° | 120.0° |
| C15 | C8 | C14 | H36 | 55.0° | 174.5° |
| C15 | C8 | C14 | H37 | 175.0° | 54.5° |
| C15 | C8 | C14 | H35 | 65.0° | 65.5° |
| C11 | C12 | O13 | H33 | 119.4° | 120.0° |
| C11 | C12 | O13 | H34 | 119.4° | 120.0° |
| C11 | C12 | O13 | C16 | 159.0° | 180.0° |
| C12 | C11 | H32 | H31 | 119.0° | 119.9° |
| C11 | C12 | H33 | H34 | 121.8° | 120.0° |
| C12 | O13 | C16 | O17 | 2.5° | 0.0° |
| C12 | O13 | C16 | C18 | 178.6° | 180.0° |
| O13 | C12 | C11 | H32 | 53.4° | 59.9° |
| O13 | C12 | C11 | H31 | 66.0° | 60.0° |
| O13 | C12 | H33 | H34 | 121.8° | 119.9° |
| O13 | C16 | O17 | C18 | 178.8° | 180.0° |
| O13 | C16 | C18 | C19 | 114.6° | 180.0° |
| O13 | C16 | C18 | C20 | 125.2° | 60.0° |
| O13 | C16 | C18 | C21 | 5.9° | 60.0° |
| C16 | O13 | C12 | H33 | 39.6° | 60.0° |
| C16 | O13 | C12 | H34 | 81.6° | 60.0° |
| O17 | C16 | C18 | C19 | 66.5° | 0.0° |
| O17 | C16 | C18 | C20 | 53.8° | 120.0° |
| O17 | C16 | C18 | C21 | 173.0° | 120.0° |
| C16 | C18 | C19 | C20 | 116.6° | 120.0° |
| C16 | C18 | C19 | C21 | 123.3° | 120.0° |
| C16 | C18 | C20 | C21 | 121.8° | 120.0° |
| C16 | C18 | C19 | H41 | 180.0° | 60.1° |
| C16 | C18 | C19 | H43 | 60.0° | 180.0° |
| C16 | C18 | C19 | H42 | 60.0° | 59.9° |
| C16 | C18 | C20 | H44 | 180.0° | 60.0° |
| C16 | C18 | C20 | H46 | 60.0° | 180.0° |
| C16 | C18 | C20 | H45 | 60.0° | 60.0° |
| C16 | C18 | C21 | H49 | 180.0° | 60.0° |
| C16 | C18 | C21 | H47 | 60.0° | 180.0° |
| C16 | C18 | C21 | H48 | 60.0° | 60.0° |
| C19 | C18 | C20 | C21 | 119.8° | 120.0° |
| C18 | C19 | H41 | H43 | 120.0° | 119.9° |
| C18 | C19 | H41 | H42 | 120.0° | 120.0° |
| C18 | C19 | H43 | H42 | 120.0° | 120.1° |
| C19 | C18 | C20 | H44 | 61.6° | 180.0° |
| C19 | C18 | C20 | H46 | 58.4° | 60.0° |
| C19 | C18 | C20 | H45 | 178.4° | 60.0° |
| C19 | C18 | C21 | H49 | 59.2° | 60.0° |
| C19 | C18 | C21 | H47 | 179.2° | 60.0° |
| C19 | C18 | C21 | H48 | 60.8° | 180.0° |
| C20 | C18 | C19 | H41 | 63.4° | 60.0° |
| C20 | C18 | C19 | H43 | 176.6° | 59.9° |
| C20 | C18 | C19 | H42 | 56.6° | 180.0° |
| C18 | C20 | H44 | H46 | 120.0° | 119.9° |
| C18 | C20 | H44 | H45 | 120.0° | 120.0° |
| C18 | C20 | H46 | H45 | 120.0° | 120.0° |
| C20 | C18 | C21 | H49 | 62.6° | 180.0° |
| C20 | C18 | C21 | H47 | 57.4° | 60.0° |
| C20 | C18 | C21 | H48 | 177.4° | 60.0° |
| C21 | C18 | C19 | H41 | 56.7° | 180.0° |
| C21 | C18 | C19 | H43 | 63.3° | 60.1° |
| C21 | C18 | C19 | H42 | 176.7° | 60.0° |
| C21 | C18 | C20 | H44 | 58.2° | 60.0° |
| C21 | C18 | C20 | H46 | 178.2° | 60.0° |
| C21 | C18 | C20 | H45 | 61.8° | 180.0° |
| C18 | C21 | H49 | H47 | 120.0° | 120.0° |
| C18 | C21 | H49 | H48 | 120.0° | 120.0° |
| C18 | C21 | H47 | H48 | 120.0° | 120.0° |
| H30 | C10 | H29 | H28 | 120.0° | 120.0° |
| H32 | C11 | C12 | H33 | 172.8° | 180.0° |
| H32 | C11 | C12 | H34 | 66.0° | 60.1° |
| H31 | C11 | C12 | H33 | 53.4° | 60.1° |
| H31 | C11 | C12 | H34 | 174.6° | 180.0° |
| H38 | C15 | H39 | H40 | 120.0° | 120.0° |
| H41 | C19 | H43 | H42 | 120.0° | 120.0° |
| H44 | C20 | H46 | H45 | 120.0° | 120.1° |
| H49 | C21 | H47 | H48 | 120.0° | 120.0° |
| H25 | C9 | H27 | H26 | 120.0° | 120.0° |
| H36 | C14 | H37 | H35 | 120.0° | 120.0° |
