9CR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C15 | doub | 1.22Å | 1.24Å | |
| C15 | C14 | sing | 1.41Å | 1.53Å | |
| C15 | O2 | sing | 1.35Å | 1.26Å | |
| C14 | C13 | doub | 1.36Å | 1.39Å | |
| C13 | C12 | sing | 1.40Å | 1.42Å | |
| C13 | C20 | sing | 1.51Å | 1.58Å | |
| C12 | C11 | doub | 1.36Å | 1.39Å | |
| C11 | C10 | sing | 1.40Å | 1.39Å | |
| C18 | C5 | sing | 1.51Å | 1.53Å | |
| C10 | C9 | doub | 1.36Å | 1.41Å | |
| C9 | C19 | sing | 1.51Å | 1.52Å | |
| C9 | C8 | sing | 1.41Å | 1.43Å | |
| C8 | C7 | doub | 1.36Å | 1.38Å | |
| C5 | C4 | sing | 1.50Å | 1.57Å | |
| C5 | C6 | doub | 1.32Å | 1.49Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C7 | C6 | sing | 1.42Å | 1.47Å | |
| C6 | C1 | sing | 1.50Å | 1.69Å | |
| C3 | C2 | sing | 1.53Å | 1.59Å | |
| C1 | C17 | sing | 1.53Å | 1.51Å | |
| C1 | C2 | sing | 1.53Å | 1.62Å | |
| C1 | C16 | sing | 1.53Å | 1.62Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å | |
| C19 | H24 | sing | 1.09Å | 1.10Å | |
| C20 | H25 | sing | 1.09Å | 1.10Å | |
| C20 | H26 | sing | 1.09Å | 1.10Å | |
| C20 | H27 | sing | 1.09Å | 1.10Å | |
| O2 | H28 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C15 | C14 | 118.7° | 119.9° |
| O1 | C15 | O2 | 121.6° | 120.0° |
| C14 | C15 | O2 | 119.7° | 120.0° |
| C15 | C14 | C13 | 130.0° | 120.0° |
| C15 | C14 | H12 | 115.0° | 119.9° |
| C15 | O2 | H28 | 109.5° | 114.0° |
| C14 | C13 | C12 | 115.6° | 120.0° |
| C14 | C13 | C20 | 121.5° | 120.0° |
| C13 | C14 | H12 | 115.0° | 120.0° |
| C12 | C13 | C20 | 122.9° | 119.9° |
| C13 | C12 | C11 | 126.2° | 120.0° |
| C13 | C12 | H11 | 116.9° | 120.0° |
| C13 | C20 | H25 | 109.5° | 109.5° |
| C13 | C20 | H26 | 109.4° | 109.5° |
| C13 | C20 | H27 | 109.5° | 109.5° |
| C12 | C11 | C10 | 121.9° | 120.0° |
| C12 | C11 | H10 | 119.1° | 120.0° |
| C11 | C12 | H11 | 116.9° | 120.0° |
| C11 | C10 | C9 | 124.2° | 120.0° |
| C11 | C10 | H9 | 117.9° | 120.0° |
| C10 | C11 | H10 | 119.0° | 120.0° |
| C18 | C5 | C4 | 113.5° | 118.1° |
| C18 | C5 | C6 | 126.6° | 118.1° |
| C5 | C18 | H19 | 109.5° | 109.5° |
| C5 | C18 | H20 | 109.5° | 109.5° |
| C5 | C18 | H21 | 109.5° | 109.4° |
| C10 | C9 | C19 | 117.0° | 120.1° |
| C10 | C9 | C8 | 119.0° | 120.0° |
| C9 | C10 | H9 | 117.9° | 119.9° |
| C19 | C9 | C8 | 124.0° | 119.9° |
| C9 | C19 | H22 | 109.5° | 109.5° |
| C9 | C19 | H23 | 109.5° | 109.5° |
| C9 | C19 | H24 | 109.5° | 109.5° |
| C9 | C8 | C7 | 133.7° | 120.0° |
| C9 | C8 | H8 | 113.1° | 120.0° |
| C8 | C7 | C6 | 135.4° | 120.0° |
| C8 | C7 | H7 | 112.3° | 120.0° |
| C7 | C8 | H8 | 113.1° | 120.0° |
| C4 | C5 | C6 | 120.0° | 123.7° |
| C5 | C4 | C3 | 112.9° | 110.1° |
| C5 | C4 | H5 | 108.6° | 109.3° |
| C5 | C4 | H6 | 108.6° | 109.3° |
| C5 | C6 | C7 | 126.4° | 118.1° |
| C5 | C6 | C1 | 118.8° | 123.7° |
| C4 | C3 | C2 | 111.0° | 108.5° |
| C4 | C3 | H3 | 109.1° | 109.6° |
| C4 | C3 | H4 | 109.1° | 109.8° |
| C3 | C4 | H5 | 108.6° | 109.3° |
| C3 | C4 | H6 | 108.6° | 109.4° |
| C7 | C6 | C1 | 114.8° | 118.2° |
| C6 | C7 | H7 | 112.3° | 120.0° |
| C6 | C1 | C17 | 120.7° | 109.3° |
| C6 | C1 | C2 | 113.8° | 110.2° |
| C6 | C1 | C16 | 103.4° | 109.3° |
| C3 | C2 | C1 | 116.9° | 108.6° |
| C3 | C2 | H1 | 107.6° | 109.7° |
| C3 | C2 | H2 | 107.6° | 109.8° |
| C2 | C3 | H3 | 109.1° | 109.6° |
| C2 | C3 | H4 | 109.1° | 109.6° |
| C17 | C1 | C2 | 111.0° | 109.4° |
| C17 | C1 | C16 | 105.4° | 109.3° |
| C1 | C17 | H16 | 109.5° | 109.4° |
| C1 | C17 | H17 | 109.5° | 109.5° |
| C1 | C17 | H18 | 109.5° | 109.5° |
| C2 | C1 | C16 | 99.4° | 109.4° |
| C1 | C2 | H1 | 107.6° | 109.6° |
| C1 | C2 | H2 | 107.6° | 109.6° |
| C1 | C16 | H13 | 109.5° | 109.5° |
| C1 | C16 | H14 | 109.5° | 109.4° |
| C1 | C16 | H15 | 109.5° | 109.5° |
| H1 | C2 | H2 | 109.5° | 109.6° |
| H3 | C3 | H4 | 109.5° | 109.7° |
| H5 | C4 | H6 | 109.5° | 109.4° |
| H13 | C16 | H14 | 109.4° | 109.4° |
| H13 | C16 | H15 | 109.5° | 109.5° |
| H14 | C16 | H15 | 109.5° | 109.5° |
| H16 | C17 | H17 | 109.5° | 109.5° |
| H16 | C17 | H18 | 109.5° | 109.5° |
| H17 | C17 | H18 | 109.5° | 109.4° |
| H19 | C18 | H20 | 109.5° | 109.5° |
| H19 | C18 | H21 | 109.5° | 109.5° |
| H20 | C18 | H21 | 109.5° | 109.5° |
| H22 | C19 | H23 | 109.4° | 109.4° |
| H22 | C19 | H24 | 109.4° | 109.5° |
| H23 | C19 | H24 | 109.5° | 109.4° |
| H25 | C20 | H26 | 109.5° | 109.4° |
| H25 | C20 | H27 | 109.5° | 109.5° |
| H26 | C20 | H27 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C15 | C14 | O2 | 179.7° | 180.0° |
| O1 | C15 | C14 | C13 | 146.5° | 6.1° |
| O1 | C15 | C14 | H12 | 33.6° | 173.9° |
| O1 | C15 | O2 | H28 | 0.0° | 0.0° |
| C15 | C14 | C13 | H12 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 178.4° | 172.8° |
| C15 | C14 | C13 | C20 | 0.1° | 7.3° |
| C14 | C15 | O2 | H28 | 179.8° | 180.0° |
| O2 | C15 | C14 | C13 | 33.3° | 173.8° |
| O2 | C15 | C14 | H12 | 146.7° | 6.2° |
| C14 | C13 | C12 | C20 | 178.5° | 180.0° |
| C14 | C13 | C12 | C11 | 179.8° | 180.0° |
| C14 | C13 | C12 | H11 | 0.2° | 0.0° |
| C14 | C13 | C20 | H25 | 180.0° | 84.9° |
| C14 | C13 | C20 | H26 | 60.0° | 35.0° |
| C14 | C13 | C20 | H27 | 60.0° | 155.0° |
| C13 | C12 | C11 | H11 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 174.3° | 180.0° |
| C13 | C12 | C11 | H10 | 5.8° | 0.1° |
| C12 | C13 | C14 | H12 | 1.6° | 7.2° |
| C12 | C13 | C20 | H25 | 1.6° | 95.1° |
| C12 | C13 | C20 | H26 | 121.6° | 144.9° |
| C12 | C13 | C20 | H27 | 118.4° | 24.9° |
| C20 | C13 | C12 | C11 | 1.3° | 0.1° |
| C20 | C13 | C12 | H11 | 178.7° | 179.9° |
| C20 | C13 | C14 | H12 | 179.9° | 172.7° |
| C13 | C20 | H25 | H26 | 120.0° | 120.0° |
| C13 | C20 | H25 | H27 | 120.0° | 120.1° |
| C13 | C20 | H26 | H27 | 120.0° | 120.1° |
| C12 | C11 | C10 | H10 | 180.0° | 179.9° |
| C12 | C11 | C10 | C9 | 176.0° | 180.0° |
| C12 | C11 | C10 | H9 | 4.0° | 0.1° |
| C11 | C10 | C9 | H9 | 180.0° | 179.9° |
| C11 | C10 | C9 | C19 | 174.0° | 180.0° |
| C11 | C10 | C9 | C8 | 4.9° | 0.1° |
| C10 | C11 | C12 | H11 | 5.7° | 0.0° |
| C18 | C5 | C4 | C6 | 179.0° | 179.9° |
| C18 | C5 | C4 | C3 | 142.7° | 162.8° |
| C18 | C5 | C6 | C7 | 2.0° | 0.4° |
| C18 | C5 | C6 | C1 | 179.1° | 179.6° |
| C18 | C5 | C4 | H5 | 96.8° | 42.7° |
| C18 | C5 | C4 | H6 | 22.1° | 77.0° |
| C5 | C18 | H19 | H20 | 120.0° | 120.0° |
| C5 | C18 | H19 | H21 | 120.0° | 120.0° |
| C5 | C18 | H20 | H21 | 120.0° | 120.0° |
| C10 | C9 | C19 | C8 | 178.8° | 179.9° |
| C10 | C9 | C8 | C7 | 166.3° | 180.0° |
| C10 | C9 | C8 | H8 | 13.7° | 0.1° |
| C9 | C10 | C11 | H10 | 4.0° | 0.1° |
| C10 | C9 | C19 | H22 | 180.0° | 89.9° |
| C10 | C9 | C19 | H23 | 60.0° | 30.0° |
| C10 | C9 | C19 | H24 | 60.0° | 150.0° |
| C19 | C9 | C8 | C7 | 12.5° | 0.1° |
| C19 | C9 | C8 | H8 | 167.5° | 180.0° |
| C19 | C9 | C10 | H9 | 6.0° | 0.1° |
| C9 | C19 | H22 | H23 | 120.0° | 120.0° |
| C9 | C19 | H22 | H24 | 120.0° | 120.1° |
| C9 | C19 | H23 | H24 | 120.0° | 120.0° |
| C9 | C8 | C7 | H8 | 180.0° | 179.9° |
| C9 | C8 | C7 | C6 | 163.8° | 176.4° |
| C9 | C8 | C7 | H7 | 16.2° | 3.6° |
| C8 | C9 | C10 | H9 | 175.1° | 180.0° |
| C8 | C9 | C19 | H22 | 1.2° | 90.0° |
| C8 | C9 | C19 | H23 | 118.8° | 150.0° |
| C8 | C9 | C19 | H24 | 121.2° | 30.1° |
| C8 | C7 | C6 | C5 | 12.2° | 58.7° |
| C8 | C7 | C6 | H7 | 180.0° | 180.0° |
| C8 | C7 | C6 | C1 | 166.8° | 121.3° |
| C5 | C4 | C3 | H5 | 120.5° | 120.1° |
| C5 | C4 | C3 | H6 | 120.5° | 120.1° |
| C4 | C5 | C6 | C7 | 179.1° | 179.5° |
| C4 | C5 | C6 | C1 | 0.2° | 0.5° |
| C5 | C4 | C3 | C2 | 60.3° | 49.9° |
| C5 | C4 | C3 | H3 | 179.4° | 69.8° |
| C5 | C4 | C3 | H4 | 59.9° | 169.7° |
| C5 | C4 | H5 | H6 | 118.4° | 119.6° |
| C4 | C5 | C18 | H19 | 180.0° | 3.3° |
| C4 | C5 | C18 | H20 | 60.0° | 123.4° |
| C4 | C5 | C18 | H21 | 60.0° | 116.7° |
| C6 | C5 | C4 | C3 | 38.3° | 17.3° |
| C5 | C6 | C7 | C1 | 179.0° | 180.0° |
| C5 | C6 | C1 | C17 | 122.2° | 137.4° |
| C5 | C6 | C1 | C2 | 13.7° | 17.2° |
| C5 | C6 | C1 | C16 | 120.5° | 103.0° |
| C6 | C5 | C4 | H5 | 82.2° | 137.4° |
| C6 | C5 | C4 | H6 | 158.8° | 102.9° |
| C5 | C6 | C7 | H7 | 167.8° | 121.4° |
| C6 | C5 | C18 | H19 | 1.0° | 176.6° |
| C6 | C5 | C18 | H20 | 121.1° | 56.6° |
| C6 | C5 | C18 | H21 | 119.0° | 63.4° |
| C4 | C3 | C2 | H3 | 120.2° | 119.6° |
| C4 | C3 | C2 | H4 | 120.2° | 119.9° |
| C4 | C3 | C2 | C1 | 45.8° | 68.2° |
| C4 | C3 | C2 | H1 | 75.2° | 172.0° |
| C4 | C3 | C2 | H2 | 166.9° | 51.6° |
| C4 | C3 | H3 | H4 | 119.3° | 120.6° |
| C3 | C4 | H5 | H6 | 118.5° | 119.7° |
| C7 | C6 | C1 | C17 | 58.7° | 42.6° |
| C7 | C6 | C1 | C2 | 165.4° | 162.8° |
| C7 | C6 | C1 | C16 | 58.6° | 77.0° |
| C6 | C7 | C8 | H8 | 16.2° | 3.6° |
| C6 | C1 | C2 | C3 | 9.2° | 49.9° |
| C6 | C1 | C17 | C2 | 137.0° | 120.7° |
| C6 | C1 | C17 | C16 | 116.4° | 119.6° |
| C6 | C1 | C2 | C16 | 109.3° | 120.1° |
| C6 | C1 | C2 | H1 | 111.8° | 169.6° |
| C6 | C1 | C2 | H2 | 130.3° | 70.0° |
| C1 | C6 | C7 | H7 | 13.2° | 58.6° |
| C6 | C1 | C16 | H13 | 180.0° | 179.7° |
| C6 | C1 | C16 | H14 | 60.0° | 60.4° |
| C6 | C1 | C16 | H15 | 60.0° | 59.6° |
| C6 | C1 | C17 | H16 | 180.0° | 175.6° |
| C6 | C1 | C17 | H17 | 60.0° | 64.3° |
| C6 | C1 | C17 | H18 | 60.0° | 55.6° |
| C3 | C2 | C1 | C17 | 149.3° | 170.1° |
| C3 | C2 | C1 | H1 | 121.1° | 119.8° |
| C3 | C2 | C1 | H2 | 121.0° | 119.9° |
| C3 | C2 | C1 | C16 | 100.1° | 70.2° |
| C3 | C2 | H1 | H2 | 116.6° | 120.6° |
| C2 | C3 | H3 | H4 | 119.3° | 120.4° |
| C2 | C3 | C4 | H5 | 60.2° | 170.0° |
| C2 | C3 | C4 | H6 | 179.2° | 70.3° |
| C17 | C1 | C2 | C16 | 110.6° | 119.7° |
| C17 | C1 | C2 | H1 | 28.3° | 70.2° |
| C17 | C1 | C2 | H2 | 89.6° | 50.1° |
| C17 | C1 | C16 | H13 | 52.4° | 60.1° |
| C17 | C1 | C16 | H14 | 172.4° | 180.0° |
| C17 | C1 | C16 | H15 | 67.6° | 60.0° |
| C1 | C17 | H16 | H17 | 120.0° | 120.0° |
| C1 | C17 | H16 | H18 | 120.0° | 120.0° |
| C1 | C17 | H17 | H18 | 120.0° | 120.0° |
| C1 | C2 | H1 | H2 | 116.6° | 120.3° |
| C1 | C2 | C3 | H3 | 166.1° | 51.4° |
| C1 | C2 | C3 | H4 | 74.4° | 171.9° |
| C2 | C1 | C16 | H13 | 62.6° | 59.7° |
| C2 | C1 | C16 | H14 | 57.4° | 60.2° |
| C2 | C1 | C16 | H15 | 177.4° | 179.7° |
| C2 | C1 | C17 | H16 | 43.0° | 54.9° |
| C2 | C1 | C17 | H17 | 163.0° | 175.0° |
| C2 | C1 | C17 | H18 | 76.9° | 65.1° |
| C16 | C1 | C2 | H1 | 138.9° | 49.5° |
| C16 | C1 | C2 | H2 | 21.0° | 169.8° |
| C1 | C16 | H13 | H14 | 120.0° | 119.9° |
| C1 | C16 | H13 | H15 | 120.0° | 120.1° |
| C1 | C16 | H14 | H15 | 120.0° | 120.0° |
| C16 | C1 | C17 | H16 | 63.6° | 64.8° |
| C16 | C1 | C17 | H17 | 56.3° | 55.2° |
| C16 | C1 | C17 | H18 | 176.4° | 175.2° |
| H1 | C2 | C3 | H3 | 45.0° | 68.3° |
| H1 | C2 | C3 | H4 | 164.5° | 52.1° |
| H2 | C2 | C3 | H3 | 72.9° | 171.2° |
| H2 | C2 | C3 | H4 | 46.6° | 68.3° |
| H3 | C3 | C4 | H5 | 60.1° | 50.3° |
| H3 | C3 | C4 | H6 | 58.9° | 170.1° |
| H4 | C3 | C4 | H5 | 179.6° | 70.2° |
| H4 | C3 | C4 | H6 | 60.6° | 49.5° |
| H7 | C7 | C8 | H8 | 163.8° | 176.4° |
| H9 | C10 | C11 | H10 | 176.0° | 180.0° |
| H10 | C11 | C12 | H11 | 174.2° | 179.9° |
| H13 | C16 | H14 | H15 | 120.0° | 120.0° |
| H16 | C17 | H17 | H18 | 120.0° | 120.0° |
| H19 | C18 | H20 | H21 | 120.0° | 120.0° |
| H22 | C19 | H23 | H24 | 120.0° | 120.0° |
| H25 | C20 | H26 | H27 | 120.0° | 119.9° |
