XCA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C7 | sing | 1.50Å | 1.51Å | |
| C6 | C5 | doub | 1.32Å | 1.34Å | |
| C4 | C5 | sing | 1.48Å | 1.51Å | |
| C4 | C3 | doub | 1.35Å | 1.50Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| O1 | C3 | sing | 1.35Å | 1.36Å | |
| C5 | C10 | sing | 1.50Å | 1.51Å | |
| C3 | C2 | sing | 1.51Å | 1.36Å | |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| C15 | C16 | sing | 1.55Å | 1.54Å | |
| C8 | C14 | sing | 1.52Å | 1.54Å | |
| C8 | C9 | sing | 1.54Å | 1.53Å | |
| C2 | C1 | sing | 1.52Å | 1.53Å | |
| C14 | C13 | sing | 1.55Å | 1.52Å | |
| C10 | C9 | sing | 1.53Å | 1.55Å | |
| C10 | C1 | sing | 1.52Å | 1.54Å | |
| C10 | C19 | sing | 1.53Å | 1.52Å | |
| C16 | C17 | sing | 1.55Å | 1.54Å | |
| C9 | C11 | sing | 1.53Å | 1.54Å | |
| C13 | C17 | sing | 1.53Å | 1.53Å | |
| C13 | C18 | sing | 1.53Å | 1.53Å | |
| C13 | C12 | sing | 1.52Å | 1.53Å | |
| C17 | C20 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.54Å | 1.54Å | |
| C22 | C20 | sing | 1.53Å | 1.54Å | |
| C22 | C23 | sing | 1.53Å | 1.54Å | |
| C20 | C21 | sing | 1.53Å | 1.53Å | |
| C23 | C24 | sing | 1.53Å | 1.53Å | |
| C24 | C25 | sing | 1.53Å | 1.53Å | |
| C25 | C26 | sing | 1.53Å | 1.54Å | |
| C25 | C27 | sing | 1.51Å | 1.50Å | |
| C27 | O3 | doub | 1.21Å | 1.28Å | |
| C27 | O2 | sing | 1.34Å | 1.26Å | |
| O2 | H1 | sing | 0.97Å | 0.95Å | |
| C25 | H2 | sing | 1.09Å | 1.10Å | |
| C26 | H3 | sing | 1.09Å | 1.10Å | |
| C26 | H4 | sing | 1.09Å | 1.10Å | |
| C26 | H5 | sing | 1.09Å | 1.10Å | |
| C24 | H6 | sing | 1.09Å | 1.10Å | |
| C24 | H7 | sing | 1.09Å | 1.10Å | |
| C23 | H8 | sing | 1.09Å | 1.10Å | |
| C23 | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| C22 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C21 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H14 | sing | 1.09Å | 1.10Å | |
| C21 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C14 | H21 | sing | 1.09Å | 1.10Å | |
| C8 | H22 | sing | 1.09Å | 1.10Å | |
| C7 | H23 | sing | 1.09Å | 1.10Å | |
| C7 | H24 | sing | 1.09Å | 1.10Å | |
| C6 | H25 | sing | 1.08Å | 1.08Å | |
| C18 | H26 | sing | 1.09Å | 1.10Å | |
| C18 | H27 | sing | 1.09Å | 1.10Å | |
| C18 | H28 | sing | 1.09Å | 1.10Å | |
| C12 | H29 | sing | 1.09Å | 1.10Å | |
| C12 | H30 | sing | 1.09Å | 1.10Å | |
| C11 | H31 | sing | 1.09Å | 1.10Å | |
| C11 | H32 | sing | 1.09Å | 1.10Å | |
| C9 | H33 | sing | 1.09Å | 1.10Å | |
| C1 | H34 | sing | 1.09Å | 1.10Å | |
| C1 | H35 | sing | 1.09Å | 1.10Å | |
| C19 | H36 | sing | 1.09Å | 1.10Å | |
| C19 | H37 | sing | 1.09Å | 1.10Å | |
| C19 | H38 | sing | 1.09Å | 1.10Å | |
| C4 | H39 | sing | 1.08Å | 1.08Å | |
| O1 | H40 | sing | 0.97Å | 0.95Å | |
| C2 | H41 | sing | 1.09Å | 1.10Å | |
| C2 | H42 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C6 | C5 | 123.2° | 123.9° |
| C6 | C7 | C8 | 113.6° | 110.7° |
| C6 | C7 | H23 | 108.4° | 109.2° |
| C6 | C7 | H24 | 108.4° | 109.2° |
| C7 | C6 | H25 | 118.4° | 118.1° |
| C6 | C5 | C4 | 115.2° | 119.4° |
| C6 | C5 | C10 | 124.1° | 123.2° |
| C5 | C6 | H25 | 118.4° | 118.0° |
| C5 | C4 | C3 | 116.4° | 114.8° |
| C4 | C5 | C10 | 120.7° | 117.4° |
| C5 | C4 | H39 | 121.8° | 122.6° |
| C4 | C3 | O1 | 115.7° | 121.5° |
| C4 | C3 | C2 | 119.8° | 117.1° |
| C3 | C4 | H39 | 121.8° | 122.6° |
| C7 | C8 | C14 | 110.5° | 109.0° |
| C7 | C8 | C9 | 108.9° | 108.3° |
| C7 | C8 | H22 | 109.3° | 110.9° |
| C8 | C7 | H23 | 108.4° | 109.3° |
| C8 | C7 | H24 | 108.4° | 109.3° |
| O1 | C3 | C2 | 123.8° | 121.4° |
| C3 | O1 | H40 | 109.5° | 114.0° |
| C5 | C10 | C9 | 109.4° | 110.7° |
| C5 | C10 | C1 | 107.4° | 111.3° |
| C5 | C10 | C19 | 111.3° | 108.0° |
| C3 | C2 | C1 | 121.6° | 111.1° |
| C3 | C2 | H41 | 106.4° | 109.2° |
| C3 | C2 | H42 | 106.3° | 109.1° |
| C14 | C15 | C16 | 103.9° | 102.9° |
| C15 | C14 | C8 | 118.6° | 115.7° |
| C15 | C14 | C13 | 104.0° | 101.8° |
| C14 | C15 | H19 | 110.9° | 110.7° |
| C14 | C15 | H20 | 110.8° | 110.7° |
| C15 | C14 | H21 | 106.6° | 110.3° |
| C15 | C16 | C17 | 107.4° | 106.4° |
| C15 | C16 | H17 | 110.0° | 110.1° |
| C15 | C16 | H18 | 110.0° | 110.2° |
| C16 | C15 | H19 | 110.8° | 110.8° |
| C16 | C15 | H20 | 110.8° | 110.6° |
| C14 | C8 | C9 | 109.9° | 107.6° |
| C8 | C14 | C13 | 113.7° | 107.5° |
| C8 | C14 | H21 | 106.4° | 110.8° |
| C14 | C8 | H22 | 109.0° | 110.5° |
| C8 | C9 | C10 | 113.4° | 108.1° |
| C8 | C9 | C11 | 110.9° | 111.9° |
| C9 | C8 | H22 | 109.3° | 110.5° |
| C8 | C9 | H33 | 106.2° | 109.4° |
| C2 | C1 | C10 | 116.2° | 112.6° |
| C2 | C1 | H34 | 107.8° | 108.8° |
| C2 | C1 | H35 | 107.8° | 108.8° |
| C1 | C2 | H41 | 106.3° | 109.1° |
| C1 | C2 | H42 | 106.4° | 109.2° |
| C14 | C13 | C17 | 101.7° | 103.3° |
| C14 | C13 | C18 | 111.5° | 110.0° |
| C14 | C13 | C12 | 104.7° | 106.8° |
| C13 | C14 | H21 | 106.6° | 110.3° |
| C9 | C10 | C1 | 110.3° | 109.8° |
| C9 | C10 | C19 | 110.8° | 108.5° |
| C10 | C9 | C11 | 113.6° | 108.5° |
| C10 | C9 | H33 | 106.0° | 109.5° |
| C1 | C10 | C19 | 107.7° | 108.5° |
| C10 | C1 | H34 | 107.8° | 108.9° |
| C10 | C1 | H35 | 107.8° | 108.9° |
| C10 | C19 | H36 | 109.5° | 109.5° |
| C10 | C19 | H37 | 109.5° | 109.5° |
| C10 | C19 | H38 | 109.5° | 109.4° |
| C16 | C17 | C13 | 103.6° | 105.4° |
| C16 | C17 | C20 | 111.6° | 110.2° |
| C16 | C17 | H16 | 107.2° | 110.2° |
| C17 | C16 | H17 | 110.0° | 110.0° |
| C17 | C16 | H18 | 110.0° | 110.1° |
| C9 | C11 | C12 | 115.5° | 112.1° |
| C9 | C11 | H31 | 107.9° | 109.0° |
| C9 | C11 | H32 | 107.9° | 108.9° |
| C11 | C9 | H33 | 106.0° | 109.4° |
| C17 | C13 | C18 | 110.7° | 109.8° |
| C17 | C13 | C12 | 115.7° | 116.4° |
| C13 | C17 | C20 | 119.2° | 110.3° |
| C13 | C17 | H16 | 107.3° | 110.3° |
| C18 | C13 | C12 | 111.9° | 110.3° |
| C13 | C18 | H26 | 109.5° | 109.4° |
| C13 | C18 | H27 | 109.5° | 109.5° |
| C13 | C18 | H28 | 109.5° | 109.4° |
| C13 | C12 | C11 | 112.3° | 107.0° |
| C13 | C12 | H29 | 108.8° | 110.0° |
| C13 | C12 | H30 | 108.8° | 110.0° |
| C17 | C20 | C22 | 111.2° | 109.5° |
| C17 | C20 | C21 | 111.0° | 109.4° |
| C17 | C20 | H12 | 109.0° | 109.4° |
| C20 | C17 | H16 | 107.4° | 110.2° |
| C11 | C12 | H29 | 108.8° | 109.9° |
| C11 | C12 | H30 | 108.7° | 110.1° |
| C12 | C11 | H31 | 107.9° | 109.0° |
| C12 | C11 | H32 | 107.9° | 108.9° |
| C20 | C22 | C23 | 114.6° | 109.4° |
| C22 | C20 | C21 | 107.8° | 109.5° |
| C20 | C22 | H10 | 108.2° | 109.5° |
| C20 | C22 | H11 | 108.2° | 109.5° |
| C22 | C20 | H12 | 108.8° | 109.5° |
| C22 | C23 | C24 | 114.8° | 109.4° |
| C22 | C23 | H8 | 108.1° | 109.5° |
| C22 | C23 | H9 | 108.2° | 109.5° |
| C23 | C22 | H10 | 108.2° | 109.5° |
| C23 | C22 | H11 | 108.2° | 109.5° |
| C21 | C20 | H12 | 109.0° | 109.5° |
| C20 | C21 | H13 | 109.5° | 109.4° |
| C20 | C21 | H14 | 109.5° | 109.4° |
| C20 | C21 | H15 | 109.5° | 109.5° |
| C23 | C24 | C25 | 113.8° | 109.4° |
| C23 | C24 | H6 | 108.4° | 109.4° |
| C23 | C24 | H7 | 108.3° | 109.4° |
| C24 | C23 | H8 | 108.1° | 109.4° |
| C24 | C23 | H9 | 108.1° | 109.5° |
| C24 | C25 | C26 | 110.9° | 109.5° |
| C24 | C25 | C27 | 109.6° | 109.4° |
| C24 | C25 | H2 | 107.6° | 109.5° |
| C25 | C24 | H6 | 108.4° | 109.5° |
| C25 | C24 | H7 | 108.4° | 109.5° |
| C26 | C25 | C27 | 113.3° | 109.5° |
| C26 | C25 | H2 | 107.4° | 109.5° |
| C25 | C26 | H3 | 109.5° | 109.5° |
| C25 | C26 | H4 | 109.5° | 109.5° |
| C25 | C26 | H5 | 109.5° | 109.5° |
| C25 | C27 | O3 | 118.8° | 120.0° |
| C25 | C27 | O2 | 120.9° | 120.0° |
| C27 | C25 | H2 | 107.9° | 109.4° |
| O3 | C27 | O2 | 120.3° | 120.0° |
| C27 | O2 | H1 | 109.5° | 117.0° |
| H3 | C26 | H4 | 109.5° | 109.5° |
| H3 | C26 | H5 | 109.5° | 109.5° |
| H4 | C26 | H5 | 109.5° | 109.5° |
| H6 | C24 | H7 | 109.5° | 109.5° |
| H8 | C23 | H9 | 109.5° | 109.5° |
| H10 | C22 | H11 | 109.5° | 109.5° |
| H13 | C21 | H14 | 109.5° | 109.5° |
| H13 | C21 | H15 | 109.5° | 109.5° |
| H14 | C21 | H15 | 109.5° | 109.5° |
| H17 | C16 | H18 | 109.5° | 110.1° |
| H19 | C15 | H20 | 109.5° | 110.8° |
| H23 | C7 | H24 | 109.5° | 109.2° |
| H26 | C18 | H27 | 109.4° | 109.5° |
| H26 | C18 | H28 | 109.5° | 109.4° |
| H27 | C18 | H28 | 109.5° | 109.5° |
| H29 | C12 | H30 | 109.5° | 110.0° |
| H31 | C11 | H32 | 109.5° | 108.9° |
| H34 | C1 | H35 | 109.5° | 108.8° |
| H36 | C19 | H37 | 109.5° | 109.5° |
| H36 | C19 | H38 | 109.4° | 109.5° |
| H37 | C19 | H38 | 109.5° | 109.5° |
| H41 | C2 | H42 | 109.5° | 109.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C6 | C5 | H25 | 180.0° | 179.9° |
| C7 | C6 | C5 | C4 | 179.9° | 179.2° |
| C6 | C7 | C8 | H23 | 120.6° | 120.3° |
| C6 | C7 | C8 | H24 | 120.6° | 120.3° |
| C7 | C6 | C5 | C10 | 2.0° | 0.7° |
| C6 | C7 | C8 | C14 | 162.7° | 166.2° |
| C6 | C7 | C8 | C9 | 42.0° | 49.4° |
| C6 | C7 | C8 | H22 | 77.3° | 71.9° |
| C6 | C7 | H23 | H24 | 118.1° | 119.3° |
| C6 | C5 | C4 | C10 | 178.0° | 179.9° |
| C6 | C5 | C4 | C3 | 148.9° | 134.3° |
| C5 | C6 | C7 | C8 | 12.3° | 17.0° |
| C6 | C5 | C10 | C9 | 14.8° | 17.9° |
| C6 | C5 | C10 | C1 | 134.5° | 140.3° |
| C6 | C5 | C10 | C19 | 107.9° | 100.7° |
| C5 | C6 | C7 | H23 | 132.9° | 103.3° |
| C5 | C6 | C7 | H24 | 108.3° | 137.3° |
| C6 | C5 | C4 | H39 | 31.0° | 45.6° |
| C5 | C4 | C3 | H39 | 180.0° | 179.9° |
| C5 | C4 | C3 | O1 | 177.0° | 179.1° |
| C5 | C4 | C3 | C2 | 12.6° | 0.9° |
| C4 | C5 | C10 | C9 | 162.9° | 162.0° |
| C4 | C5 | C10 | C1 | 43.3° | 39.6° |
| C4 | C5 | C10 | C19 | 74.4° | 79.4° |
| C4 | C5 | C6 | H25 | 0.1° | 0.9° |
| C4 | C3 | O1 | C2 | 169.9° | 180.0° |
| C3 | C4 | C5 | C10 | 29.0° | 45.6° |
| C4 | C3 | C2 | C1 | 15.6° | 48.7° |
| C4 | C3 | O1 | H40 | 180.0° | 0.0° |
| C4 | C3 | C2 | H41 | 137.3° | 169.1° |
| C4 | C3 | C2 | H42 | 106.1° | 71.7° |
| C7 | C8 | C14 | C15 | 55.5° | 66.2° |
| C7 | C8 | C14 | C9 | 120.2° | 117.2° |
| C7 | C8 | C14 | H22 | 120.1° | 122.1° |
| C7 | C8 | C9 | H22 | 119.3° | 121.6° |
| C7 | C8 | C14 | C13 | 178.3° | 179.2° |
| C7 | C8 | C9 | C10 | 61.3° | 67.6° |
| C7 | C8 | C9 | C11 | 169.4° | 173.1° |
| C7 | C8 | C14 | H21 | 64.6° | 60.2° |
| C8 | C7 | H23 | H24 | 118.1° | 119.5° |
| C8 | C7 | C6 | H25 | 167.7° | 162.9° |
| C7 | C8 | C9 | H33 | 54.7° | 51.6° |
| O1 | C3 | C2 | C1 | 174.8° | 131.4° |
| O1 | C3 | C4 | H39 | 3.0° | 0.9° |
| O1 | C3 | C2 | H41 | 53.1° | 10.9° |
| O1 | C3 | C2 | H42 | 63.5° | 108.2° |
| C5 | C10 | C9 | C8 | 46.7° | 50.3° |
| C5 | C10 | C1 | C2 | 43.4° | 8.9° |
| C5 | C10 | C9 | C1 | 117.9° | 123.3° |
| C5 | C10 | C9 | C19 | 123.0° | 118.4° |
| C5 | C10 | C1 | C19 | 119.9° | 118.7° |
| C5 | C10 | C9 | C11 | 174.6° | 171.8° |
| C10 | C5 | C6 | H25 | 178.0° | 179.2° |
| C5 | C10 | C9 | H33 | 69.4° | 68.8° |
| C5 | C10 | C1 | H34 | 77.5° | 111.8° |
| C5 | C10 | C1 | H35 | 164.4° | 129.7° |
| C5 | C10 | C19 | H36 | 180.0° | 173.8° |
| C5 | C10 | C19 | H37 | 60.0° | 53.8° |
| C5 | C10 | C19 | H38 | 60.0° | 66.2° |
| C10 | C5 | C4 | H39 | 151.0° | 134.4° |
| C3 | C2 | C1 | H41 | 121.7° | 120.5° |
| C3 | C2 | C1 | H42 | 121.7° | 120.4° |
| C3 | C2 | C1 | C10 | 33.1° | 51.2° |
| C3 | C2 | C1 | H34 | 87.9° | 69.6° |
| C3 | C2 | C1 | H35 | 154.0° | 172.0° |
| C2 | C3 | C4 | H39 | 167.4° | 179.0° |
| C2 | C3 | O1 | H40 | 10.0° | 180.0° |
| C3 | C2 | H41 | H42 | 114.5° | 119.2° |
| C14 | C15 | C16 | H19 | 119.1° | 118.4° |
| C14 | C15 | C16 | H20 | 119.1° | 118.3° |
| C15 | C14 | C8 | C13 | 122.8° | 113.0° |
| C15 | C14 | C8 | H21 | 120.1° | 126.4° |
| C15 | C14 | C8 | C9 | 175.7° | 176.6° |
| C15 | C14 | C13 | H21 | 112.5° | 117.1° |
| C14 | C15 | C16 | C17 | 8.1° | 23.9° |
| C15 | C14 | C13 | C17 | 44.3° | 44.1° |
| C15 | C14 | C13 | C18 | 73.7° | 73.0° |
| C15 | C14 | C13 | C12 | 165.1° | 167.3° |
| C14 | C15 | C16 | H17 | 127.7° | 95.3° |
| C14 | C15 | C16 | H18 | 111.6° | 143.1° |
| C14 | C15 | H19 | H20 | 122.6° | 123.3° |
| C15 | C14 | C8 | H22 | 64.6° | 55.9° |
| C16 | C15 | C14 | C8 | 159.9° | 157.7° |
| C16 | C15 | C14 | C13 | 32.3° | 41.4° |
| C15 | C16 | C17 | H17 | 119.7° | 119.2° |
| C15 | C16 | C17 | H18 | 119.7° | 119.3° |
| C15 | C16 | C17 | C13 | 18.9° | 3.4° |
| C15 | C16 | C17 | C20 | 148.4° | 122.4° |
| C15 | C16 | C17 | H16 | 94.3° | 115.7° |
| C15 | C16 | H17 | H18 | 120.9° | 121.6° |
| C16 | C15 | H19 | H20 | 122.6° | 123.2° |
| C16 | C15 | C14 | H21 | 80.2° | 75.7° |
| C14 | C8 | C9 | H22 | 119.6° | 120.7° |
| C8 | C14 | C13 | H21 | 117.0° | 120.9° |
| C14 | C8 | C9 | C10 | 177.5° | 174.7° |
| C14 | C8 | C9 | C11 | 48.2° | 55.4° |
| C8 | C14 | C13 | C17 | 174.8° | 166.2° |
| C8 | C14 | C13 | C18 | 56.8° | 49.0° |
| C8 | C14 | C13 | C12 | 64.4° | 70.7° |
| C8 | C14 | C15 | H19 | 40.7° | 83.9° |
| C8 | C14 | C15 | H20 | 81.0° | 39.4° |
| C14 | C8 | C7 | H23 | 76.7° | 45.9° |
| C14 | C8 | C7 | H24 | 42.1° | 73.5° |
| C14 | C8 | C9 | H33 | 66.5° | 66.1° |
| C9 | C8 | C14 | C13 | 61.5° | 63.6° |
| C8 | C9 | C10 | C11 | 127.9° | 121.5° |
| C8 | C9 | C10 | H33 | 116.1° | 119.1° |
| C8 | C9 | C10 | C1 | 164.6° | 173.6° |
| C8 | C9 | C10 | C19 | 76.3° | 68.1° |
| C8 | C9 | C11 | H33 | 114.8° | 121.5° |
| C8 | C9 | C11 | C12 | 45.9° | 53.2° |
| C9 | C8 | C14 | H21 | 55.6° | 57.0° |
| C9 | C8 | C7 | H23 | 162.6° | 70.9° |
| C9 | C8 | C7 | H24 | 78.6° | 169.7° |
| C8 | C9 | C11 | H31 | 166.8° | 67.5° |
| C8 | C9 | C11 | H32 | 75.0° | 173.8° |
| C2 | C1 | C10 | C9 | 162.5° | 114.0° |
| C2 | C1 | C10 | H34 | 121.0° | 120.7° |
| C2 | C1 | C10 | H35 | 120.9° | 120.8° |
| C2 | C1 | C10 | C19 | 76.5° | 127.6° |
| C2 | C1 | H34 | H35 | 116.9° | 118.4° |
| C1 | C2 | H41 | H42 | 114.5° | 119.2° |
| C14 | C13 | C17 | C16 | 38.4° | 29.0° |
| C14 | C13 | C17 | C18 | 118.6° | 117.2° |
| C14 | C13 | C17 | C12 | 112.8° | 116.6° |
| C14 | C13 | C18 | C12 | 116.9° | 117.5° |
| C14 | C13 | C17 | C20 | 163.1° | 148.0° |
| C14 | C13 | C12 | C11 | 57.5° | 65.3° |
| C14 | C13 | C17 | H16 | 74.8° | 90.0° |
| C13 | C14 | C15 | H19 | 86.8° | 159.9° |
| C13 | C14 | C15 | H20 | 151.4° | 76.8° |
| C13 | C14 | C8 | H22 | 58.2° | 57.1° |
| C14 | C13 | C18 | H26 | 180.0° | 61.9° |
| C14 | C13 | C18 | H27 | 60.0° | 178.0° |
| C14 | C13 | C18 | H28 | 60.0° | 58.0° |
| C14 | C13 | C12 | H29 | 178.0° | 175.4° |
| C14 | C13 | C12 | H30 | 62.9° | 54.2° |
| C9 | C10 | C1 | C19 | 120.9° | 118.4° |
| C10 | C9 | C11 | H33 | 116.0° | 119.4° |
| C10 | C9 | C11 | C12 | 175.0° | 172.3° |
| C10 | C9 | C8 | H22 | 57.9° | 54.0° |
| C10 | C9 | C11 | H31 | 64.1° | 51.6° |
| C10 | C9 | C11 | H32 | 54.2° | 67.1° |
| C9 | C10 | C1 | H34 | 41.6° | 125.3° |
| C9 | C10 | C1 | H35 | 76.5° | 6.8° |
| C9 | C10 | C19 | H36 | 58.1° | 66.1° |
| C9 | C10 | C19 | H37 | 178.1° | 173.9° |
| C9 | C10 | C19 | H38 | 61.9° | 53.9° |
| C1 | C10 | C9 | C11 | 67.5° | 64.9° |
| C1 | C10 | C9 | H33 | 48.5° | 54.4° |
| C10 | C1 | H34 | H35 | 117.0° | 118.6° |
| C1 | C10 | C19 | H36 | 62.5° | 53.1° |
| C1 | C10 | C19 | H37 | 57.5° | 66.9° |
| C1 | C10 | C19 | H38 | 177.5° | 173.1° |
| C10 | C1 | C2 | H41 | 154.8° | 171.7° |
| C10 | C1 | C2 | H42 | 88.6° | 69.2° |
| C19 | C10 | C9 | C11 | 51.6° | 53.4° |
| C19 | C10 | C9 | H33 | 167.6° | 172.8° |
| C19 | C10 | C1 | H34 | 162.5° | 6.9° |
| C19 | C10 | C1 | H35 | 44.4° | 111.6° |
| C10 | C19 | H36 | H37 | 120.0° | 120.0° |
| C10 | C19 | H36 | H38 | 120.0° | 120.0° |
| C10 | C19 | H37 | H38 | 120.0° | 120.0° |
| C16 | C17 | C13 | C20 | 124.7° | 119.0° |
| C16 | C17 | C13 | H16 | 113.2° | 119.0° |
| C16 | C17 | C13 | C18 | 80.2° | 88.2° |
| C16 | C17 | C13 | C12 | 151.2° | 145.6° |
| C16 | C17 | C20 | H16 | 117.2° | 121.9° |
| C16 | C17 | C20 | C22 | 60.9° | 55.3° |
| C16 | C17 | C20 | C21 | 179.1° | 175.3° |
| C16 | C17 | C20 | H12 | 59.0° | 64.7° |
| C17 | C16 | H17 | H18 | 121.0° | 121.5° |
| C17 | C16 | C15 | H19 | 111.1° | 142.3° |
| C17 | C16 | C15 | H20 | 127.2° | 94.4° |
| C9 | C11 | C12 | C13 | 52.1° | 57.6° |
| C9 | C11 | C12 | H31 | 120.9° | 120.7° |
| C9 | C11 | C12 | H32 | 120.9° | 120.5° |
| C11 | C9 | C8 | H22 | 71.4° | 65.3° |
| C9 | C11 | C12 | H29 | 172.6° | 177.0° |
| C9 | C11 | C12 | H30 | 68.3° | 61.8° |
| C9 | C11 | H31 | H32 | 117.2° | 118.6° |
| C17 | C13 | C18 | C12 | 130.7° | 129.5° |
| C13 | C17 | C20 | H16 | 122.0° | 122.0° |
| C17 | C13 | C12 | C11 | 168.6° | 179.9° |
| C13 | C17 | C20 | C22 | 178.4° | 171.3° |
| C13 | C17 | C20 | C21 | 58.4° | 68.7° |
| C13 | C17 | C20 | H12 | 61.7° | 51.3° |
| C13 | C17 | C16 | H17 | 100.7° | 122.5° |
| C13 | C17 | C16 | H18 | 138.6° | 116.0° |
| C17 | C13 | C14 | H21 | 68.2° | 73.0° |
| C17 | C13 | C18 | H26 | 67.6° | 51.0° |
| C17 | C13 | C18 | H27 | 172.5° | 69.0° |
| C17 | C13 | C18 | H28 | 52.4° | 170.9° |
| C17 | C13 | C12 | H29 | 71.0° | 60.8° |
| C17 | C13 | C12 | H30 | 48.2° | 60.4° |
| C18 | C13 | C17 | C20 | 44.5° | 30.8° |
| C18 | C13 | C12 | C11 | 63.4° | 54.2° |
| C18 | C13 | C17 | H16 | 166.6° | 152.8° |
| C18 | C13 | C14 | H21 | 173.8° | 169.9° |
| C13 | C18 | H26 | H27 | 120.0° | 120.0° |
| C13 | C18 | H26 | H28 | 120.0° | 119.9° |
| C13 | C18 | H27 | H28 | 120.0° | 120.0° |
| C18 | C13 | C12 | H29 | 57.0° | 65.1° |
| C18 | C13 | C12 | H30 | 176.2° | 173.7° |
| C12 | C13 | C17 | C20 | 84.1° | 95.4° |
| C13 | C12 | C11 | H29 | 120.4° | 119.3° |
| C13 | C12 | C11 | H30 | 120.4° | 119.4° |
| C12 | C13 | C17 | H16 | 38.0° | 26.6° |
| C12 | C13 | C14 | H21 | 52.7° | 50.2° |
| C12 | C13 | C18 | H26 | 63.1° | 179.4° |
| C12 | C13 | C18 | H27 | 56.9° | 60.5° |
| C12 | C13 | C18 | H28 | 176.9° | 59.5° |
| C13 | C12 | H29 | H30 | 118.7° | 121.2° |
| C13 | C12 | C11 | H31 | 173.0° | 63.1° |
| C13 | C12 | C11 | H32 | 68.7° | 178.2° |
| C17 | C20 | C22 | C21 | 121.8° | 120.0° |
| C17 | C20 | C22 | H12 | 120.1° | 120.0° |
| C17 | C20 | C22 | C23 | 175.1° | 175.0° |
| C17 | C20 | C21 | H12 | 120.1° | 119.9° |
| C17 | C20 | C22 | H10 | 54.4° | 65.0° |
| C17 | C20 | C22 | H11 | 64.1° | 55.0° |
| C17 | C20 | C21 | H13 | 180.0° | 60.7° |
| C17 | C20 | C21 | H14 | 60.0° | 179.3° |
| C17 | C20 | C21 | H15 | 60.0° | 59.4° |
| C20 | C17 | C16 | H17 | 28.7° | 118.4° |
| C20 | C17 | C16 | H18 | 92.0° | 3.1° |
| C11 | C12 | H29 | H30 | 118.7° | 121.3° |
| C12 | C11 | H31 | H32 | 117.2° | 118.7° |
| C12 | C11 | C9 | H33 | 68.9° | 68.3° |
| C20 | C22 | C23 | H10 | 120.7° | 120.0° |
| C20 | C22 | C23 | H11 | 120.8° | 120.0° |
| C22 | C20 | C21 | H12 | 117.9° | 120.1° |
| C20 | C22 | C23 | C24 | 54.3° | 180.0° |
| C20 | C22 | C23 | H8 | 175.1° | 60.0° |
| C20 | C22 | C23 | H9 | 66.4° | 60.0° |
| C20 | C22 | H10 | H11 | 117.7° | 120.0° |
| C22 | C20 | C21 | H13 | 58.0° | 179.3° |
| C22 | C20 | C21 | H14 | 62.0° | 59.3° |
| C22 | C20 | C21 | H15 | 178.0° | 60.6° |
| C22 | C20 | C17 | H16 | 56.3° | 66.7° |
| C23 | C22 | C20 | C21 | 63.0° | 65.0° |
| C22 | C23 | C24 | H8 | 120.8° | 120.0° |
| C22 | C23 | C24 | H9 | 120.8° | 120.0° |
| C22 | C23 | C24 | C25 | 176.0° | 180.0° |
| C22 | C23 | C24 | H6 | 63.3° | 60.0° |
| C22 | C23 | C24 | H7 | 55.4° | 60.0° |
| C22 | C23 | H8 | H9 | 117.6° | 120.1° |
| C23 | C22 | H10 | H11 | 117.6° | 120.0° |
| C23 | C22 | C20 | H12 | 55.1° | 55.0° |
| C21 | C20 | C22 | H10 | 176.2° | 54.9° |
| C21 | C20 | C22 | H11 | 57.7° | 175.0° |
| C20 | C21 | H13 | H14 | 120.0° | 119.9° |
| C20 | C21 | H13 | H15 | 120.0° | 120.0° |
| C20 | C21 | H14 | H15 | 120.0° | 120.0° |
| C21 | C20 | C17 | H16 | 63.7° | 53.4° |
| C23 | C24 | C25 | H6 | 120.7° | 120.0° |
| C23 | C24 | C25 | H7 | 120.6° | 120.0° |
| C23 | C24 | C25 | C26 | 174.5° | 65.0° |
| C23 | C24 | C25 | C27 | 59.7° | 175.0° |
| C23 | C24 | C25 | H2 | 57.4° | 55.0° |
| C23 | C24 | H6 | H7 | 118.0° | 120.0° |
| C24 | C23 | H8 | H9 | 117.6° | 120.0° |
| C24 | C23 | C22 | H10 | 66.4° | 60.0° |
| C24 | C23 | C22 | H11 | 175.1° | 60.0° |
| C24 | C25 | C26 | C27 | 123.7° | 120.0° |
| C24 | C25 | C26 | H2 | 117.2° | 120.0° |
| C24 | C25 | C27 | H2 | 116.9° | 120.0° |
| C24 | C25 | C27 | O3 | 116.6° | 0.1° |
| C24 | C25 | C27 | O2 | 63.5° | 179.7° |
| C24 | C25 | C26 | H3 | 180.0° | 60.0° |
| C24 | C25 | C26 | H4 | 60.0° | 60.0° |
| C24 | C25 | C26 | H5 | 60.0° | 180.0° |
| C25 | C24 | H6 | H7 | 118.0° | 120.1° |
| C25 | C24 | C23 | H8 | 55.3° | 60.0° |
| C25 | C24 | C23 | H9 | 63.2° | 60.0° |
| C26 | C25 | C27 | H2 | 118.8° | 120.0° |
| C26 | C25 | C27 | O3 | 119.0° | 119.9° |
| C26 | C25 | C27 | O2 | 60.9° | 59.6° |
| C25 | C26 | H3 | H4 | 120.0° | 120.0° |
| C25 | C26 | H3 | H5 | 120.0° | 120.0° |
| C25 | C26 | H4 | H5 | 120.0° | 120.0° |
| C26 | C25 | C24 | H6 | 64.8° | 55.0° |
| C26 | C25 | C24 | H7 | 53.9° | 175.0° |
| C25 | C27 | O3 | O2 | 180.0° | 179.6° |
| C25 | C27 | O2 | H1 | 180.0° | 179.7° |
| C27 | C25 | C26 | H3 | 56.3° | 60.0° |
| C27 | C25 | C26 | H4 | 63.7° | 180.0° |
| C27 | C25 | C26 | H5 | 176.3° | 60.0° |
| C27 | C25 | C24 | H6 | 61.0° | 65.1° |
| C27 | C25 | C24 | H7 | 179.7° | 55.0° |
| O3 | C27 | O2 | H1 | 0.0° | 0.1° |
| O3 | C27 | C25 | H2 | 0.3° | 120.0° |
| O2 | C27 | C25 | H2 | 179.7° | 60.4° |
| H2 | C25 | C26 | H3 | 62.8° | NaN° |
| H2 | C25 | C26 | H4 | 177.2° | 60.0° |
| H2 | C25 | C26 | H5 | 57.2° | 60.0° |
| H2 | C25 | C24 | H6 | 178.1° | 175.0° |
| H2 | C25 | C24 | H7 | 63.2° | 64.9° |
| H3 | C26 | H4 | H5 | 120.0° | 120.0° |
| H6 | C24 | C23 | H8 | 175.9° | 180.0° |
| H6 | C24 | C23 | H9 | 57.5° | 60.0° |
| H7 | C24 | C23 | H8 | 65.4° | 60.0° |
| H7 | C24 | C23 | H9 | 176.2° | 179.9° |
| H8 | C23 | C22 | H10 | 54.4° | 180.0° |
| H8 | C23 | C22 | H11 | 64.1° | 60.0° |
| H9 | C23 | C22 | H10 | 172.8° | 60.0° |
| H9 | C23 | C22 | H11 | 54.3° | 180.0° |
| H10 | C22 | C20 | H12 | 65.7° | 175.0° |
| H11 | C22 | C20 | H12 | 175.9° | 65.0° |
| H12 | C20 | C21 | H13 | 59.9° | 59.3° |
| H12 | C20 | C21 | H14 | 179.9° | 60.7° |
| H12 | C20 | C21 | H15 | 60.1° | 179.3° |
| H12 | C20 | C17 | H16 | 176.2° | 173.3° |
| H13 | C21 | H14 | H15 | 120.0° | 120.1° |
| H16 | C17 | C16 | H17 | 146.0° | 3.5° |
| H16 | C17 | C16 | H18 | 25.3° | 125.0° |
| H17 | C16 | C15 | H19 | 8.6° | 23.1° |
| H17 | C16 | C15 | H20 | 113.2° | 146.4° |
| H18 | C16 | C15 | H19 | 129.3° | 98.5° |
| H18 | C16 | C15 | H20 | 7.5° | 24.8° |
| H19 | C15 | C14 | H21 | 160.7° | 42.8° |
| H20 | C15 | C14 | H21 | 38.9° | 166.1° |
| H21 | C14 | C8 | H22 | 175.3° | 177.7° |
| H22 | C8 | C7 | H23 | 43.3° | 167.8° |
| H22 | C8 | C7 | H24 | 162.1° | 48.4° |
| H22 | C8 | C9 | H33 | 173.9° | 173.2° |
| H23 | C7 | C6 | H25 | 47.1° | 76.8° |
| H24 | C7 | C6 | H25 | 71.7° | 42.6° |
| H26 | C18 | H27 | H28 | 120.0° | 120.0° |
| H29 | C12 | C11 | H31 | 66.5° | 56.2° |
| H29 | C12 | C11 | H32 | 51.7° | 62.5° |
| H30 | C12 | C11 | H31 | 52.6° | 177.5° |
| H30 | C12 | C11 | H32 | 170.9° | 58.7° |
| H31 | C11 | C9 | H33 | 52.0° | 171.0° |
| H32 | C11 | C9 | H33 | 170.2° | 52.3° |
| H34 | C1 | C2 | H41 | 33.8° | 50.9° |
| H34 | C1 | C2 | H42 | 150.4° | 170.1° |
| H35 | C1 | C2 | H41 | 84.3° | 67.5° |
| H35 | C1 | C2 | H42 | 32.3° | 51.6° |
| H36 | C19 | H37 | H38 | 120.0° | 120.0° |
