ASY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C10 | C9 | sing | 1.51Å | 1.51Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C8 | C7 | sing | 1.53Å | 1.52Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C2 | C1 | sing | 1.51Å | 1.52Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| O2 | C1 | doub | 1.21Å | 1.24Å | |
| C1 | O1 | sing | 1.34Å | 1.24Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C11 | C10 | sing | 1.51Å | 1.50Å | |
| C10 | O10 | doub | 1.21Å | 1.22Å | |
| C12 | C11 | sing | 1.51Å | 1.54Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C13 | C12 | doub | 1.31Å | 1.40Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | C13 | sing | 1.51Å | 1.55Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | C14 | sing | 1.53Å | 1.52Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C16 | C15 | sing | 1.53Å | 1.53Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C17 | C16 | sing | 1.53Å | 1.53Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C18 | C17 | sing | 1.53Å | 1.52Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C18 | H18B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C9 | C10 | 104.6° | 109.5° |
| C8 | C9 | H9 | 111.1° | 109.5° |
| C8 | C9 | H9A | 112.2° | 109.5° |
| C9 | C8 | C7 | 114.0° | 109.5° |
| C9 | C8 | H8 | 108.0° | 109.5° |
| C9 | C8 | H8A | 106.9° | 109.5° |
| C10 | C9 | H9 | 111.1° | 109.4° |
| C10 | C9 | H9A | 112.2° | 109.4° |
| C9 | C10 | C11 | 123.8° | 120.0° |
| C9 | C10 | O10 | 120.5° | 120.0° |
| H9 | C9 | H9A | 105.7° | 109.5° |
| C7 | C8 | H8 | 108.0° | 109.4° |
| C7 | C8 | H8A | 107.0° | 109.5° |
| C8 | C7 | C6 | 112.4° | 109.4° |
| C8 | C7 | H7 | 108.5° | 109.4° |
| C8 | C7 | H7A | 107.9° | 109.4° |
| H8 | C8 | H8A | 113.1° | 109.5° |
| C6 | C7 | H7 | 108.5° | 109.5° |
| C6 | C7 | H7A | 107.8° | 109.5° |
| C7 | C6 | C5 | 112.7° | 109.5° |
| C7 | C6 | H6 | 108.4° | 109.5° |
| C7 | C6 | H6A | 107.7° | 109.5° |
| H7 | C7 | H7A | 111.8° | 109.6° |
| C5 | C6 | H6 | 108.4° | 109.5° |
| C5 | C6 | H6A | 107.7° | 109.4° |
| C6 | C5 | C4 | 111.6° | 109.5° |
| C6 | C5 | H5 | 108.8° | 109.5° |
| C6 | C5 | H5A | 108.3° | 109.4° |
| H6 | C6 | H6A | 112.0° | 109.4° |
| C4 | C5 | H5 | 108.8° | 109.5° |
| C4 | C5 | H5A | 108.3° | 109.5° |
| C5 | C4 | C3 | 113.2° | 109.5° |
| C5 | C4 | H4 | 108.3° | 109.5° |
| C5 | C4 | H4A | 107.4° | 109.4° |
| H5 | C5 | H5A | 111.1° | 109.4° |
| C3 | C4 | H4 | 108.3° | 109.5° |
| C3 | C4 | H4A | 107.4° | 109.5° |
| C4 | C3 | C2 | 108.6° | 109.5° |
| C4 | C3 | H3 | 109.8° | 109.5° |
| C4 | C3 | H3A | 110.0° | 109.4° |
| H4 | C4 | H4A | 112.4° | 109.4° |
| C2 | C3 | H3 | 109.8° | 109.5° |
| C2 | C3 | H3A | 110.0° | 109.5° |
| C3 | C2 | C1 | 115.1° | 109.5° |
| C3 | C2 | H2 | 107.6° | 109.4° |
| C3 | C2 | H2A | 106.3° | 109.4° |
| H3 | C3 | H3A | 108.8° | 109.4° |
| C1 | C2 | H2 | 107.6° | 109.5° |
| C1 | C2 | H2A | 106.4° | 109.5° |
| C2 | C1 | O2 | 118.8° | 120.0° |
| C2 | C1 | O1 | 122.9° | 120.0° |
| H2 | C2 | H2A | 114.0° | 109.4° |
| O2 | C1 | O1 | 118.3° | 120.0° |
| C1 | O1 | HO1 | 109.5° | 117.0° |
| C11 | C10 | O10 | 115.8° | 120.0° |
| C10 | C11 | C12 | 121.5° | 109.5° |
| C10 | C11 | H11 | 105.7° | 109.5° |
| C10 | C11 | H11A | 102.9° | 109.5° |
| C12 | C11 | H11 | 105.6° | 109.5° |
| C12 | C11 | H11A | 102.8° | 109.5° |
| C11 | C12 | C13 | 117.0° | 120.0° |
| C11 | C12 | H12 | 121.5° | 120.0° |
| H11 | C11 | H11A | 119.4° | 109.5° |
| C13 | C12 | H12 | 121.5° | 119.9° |
| C12 | C13 | C14 | 124.1° | 120.0° |
| C12 | C13 | H13 | 118.0° | 120.0° |
| C14 | C13 | H13 | 118.0° | 120.0° |
| C13 | C14 | C15 | 122.1° | 109.5° |
| C13 | C14 | H14 | 105.5° | 109.5° |
| C13 | C14 | H14A | 102.5° | 109.5° |
| C15 | C14 | H14 | 105.5° | 109.4° |
| C15 | C14 | H14A | 102.5° | 109.5° |
| C14 | C15 | C16 | 108.4° | 109.5° |
| C14 | C15 | H15 | 109.9° | 109.4° |
| C14 | C15 | H15A | 110.1° | 109.4° |
| H14 | C14 | H14A | 120.0° | 109.5° |
| C16 | C15 | H15 | 109.8° | 109.5° |
| C16 | C15 | H15A | 110.1° | 109.5° |
| C15 | C16 | C17 | 111.4° | 109.4° |
| C15 | C16 | H16 | 108.8° | 109.4° |
| C15 | C16 | H16A | 108.4° | 109.5° |
| H15 | C15 | H15A | 108.6° | 109.5° |
| C17 | C16 | H16 | 108.8° | 109.5° |
| C17 | C16 | H16A | 108.4° | 109.4° |
| C16 | C17 | C18 | 110.6° | 109.5° |
| C16 | C17 | H17 | 109.1° | 109.5° |
| C16 | C17 | H17A | 108.9° | 109.5° |
| H16 | C16 | H16A | 111.0° | 109.5° |
| C18 | C17 | H17 | 109.1° | 109.5° |
| C18 | C17 | H17A | 108.8° | 109.4° |
| C17 | C18 | H18 | 109.5° | 109.5° |
| C17 | C18 | H18A | 109.5° | 109.5° |
| C17 | C18 | H18B | 109.5° | 109.5° |
| H17 | C17 | H17A | 110.3° | 109.5° |
| H18 | C18 | H18A | 109.4° | 109.4° |
| H18 | C18 | H18B | 109.5° | 109.5° |
| H18A | C18 | H18B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C9 | C10 | H9 | 120.0° | 120.1° |
| C8 | C9 | C10 | H9A | 121.9° | 120.0° |
| C8 | C9 | H9 | H9A | 122.0° | 120.0° |
| C9 | C8 | C7 | H8 | 120.0° | 120.0° |
| C9 | C8 | C7 | H8A | 118.0° | 120.1° |
| C9 | C8 | H8 | H8A | 118.1° | 120.1° |
| C9 | C8 | C7 | C6 | 173.0° | 180.0° |
| C9 | C8 | C7 | H7 | 53.0° | 60.1° |
| C9 | C8 | C7 | H7A | 68.2° | 60.0° |
| C8 | C9 | C10 | C11 | 119.5° | 180.0° |
| C8 | C9 | C10 | O10 | 62.4° | 0.0° |
| C10 | C9 | H9 | H9A | 122.0° | 119.9° |
| C10 | C9 | C8 | C7 | 157.4° | 180.0° |
| C10 | C9 | C8 | H8 | 37.4° | 60.0° |
| C10 | C9 | C8 | H8A | 84.6° | 60.0° |
| C9 | C10 | C11 | O10 | 178.1° | 180.0° |
| C9 | C10 | C11 | C12 | 67.7° | 180.0° |
| C9 | C10 | C11 | H11 | 172.3° | 60.0° |
| C9 | C10 | C11 | H11A | 46.3° | 60.0° |
| H9 | C9 | C8 | C7 | 37.4° | 60.0° |
| H9 | C9 | C8 | H8 | 82.6° | 60.0° |
| H9 | C9 | C8 | H8A | 155.4° | 180.0° |
| H9 | C9 | C10 | C11 | 120.4° | 60.0° |
| H9 | C9 | C10 | O10 | 57.6° | 120.0° |
| H9A | C9 | C8 | C7 | 80.8° | 60.1° |
| H9A | C9 | C8 | H8 | 159.2° | 180.0° |
| H9A | C9 | C8 | H8A | 37.2° | 60.0° |
| H9A | C9 | C10 | C11 | 2.3° | 60.0° |
| H9A | C9 | C10 | O10 | 175.7° | 120.0° |
| C7 | C8 | H8 | H8A | 118.2° | 120.0° |
| C8 | C7 | C6 | H7 | 120.0° | 119.9° |
| C8 | C7 | C6 | H7A | 118.7° | 119.9° |
| C8 | C7 | H7 | H7A | 118.8° | 120.0° |
| C8 | C7 | C6 | C5 | 167.9° | 180.0° |
| C8 | C7 | C6 | H6 | 72.1° | 60.0° |
| C8 | C7 | C6 | H6A | 49.3° | 60.0° |
| H8 | C8 | C7 | C6 | 67.0° | 60.0° |
| H8 | C8 | C7 | H7 | 173.0° | 180.0° |
| H8 | C8 | C7 | H7A | 51.8° | 60.0° |
| H8A | C8 | C7 | C6 | 55.0° | 60.0° |
| H8A | C8 | C7 | H7 | 65.0° | 60.0° |
| H8A | C8 | C7 | H7A | 173.8° | 179.9° |
| C6 | C7 | H7 | H7A | 118.8° | 120.1° |
| C7 | C6 | C5 | H6 | 120.0° | 120.1° |
| C7 | C6 | C5 | H6A | 118.6° | 120.0° |
| C7 | C6 | H6 | H6A | 118.7° | 120.1° |
| C7 | C6 | C5 | C4 | 79.1° | 180.0° |
| C7 | C6 | C5 | H5 | 40.9° | 59.9° |
| C7 | C6 | C5 | H5A | 161.8° | 60.0° |
| H7 | C7 | C6 | C5 | 47.9° | 60.0° |
| H7 | C7 | C6 | H6 | 167.9° | 179.9° |
| H7 | C7 | C6 | H6A | 70.7° | 59.9° |
| H7A | C7 | C6 | C5 | 73.3° | 60.1° |
| H7A | C7 | C6 | H6 | 46.7° | 59.9° |
| H7A | C7 | C6 | H6A | 168.1° | 180.0° |
| C5 | C6 | H6 | H6A | 118.7° | 119.9° |
| C6 | C5 | C4 | H5 | 120.0° | 120.1° |
| C6 | C5 | C4 | H5A | 119.1° | 120.0° |
| C6 | C5 | H5 | H5A | 119.1° | 119.9° |
| C6 | C5 | C4 | C3 | 171.7° | 180.0° |
| C6 | C5 | C4 | H4 | 51.7° | 59.9° |
| C6 | C5 | C4 | H4A | 69.9° | 60.0° |
| H6 | C6 | C5 | C4 | 160.9° | 59.9° |
| H6 | C6 | C5 | H5 | 79.1° | 180.0° |
| H6 | C6 | C5 | H5A | 41.8° | 60.1° |
| H6A | C6 | C5 | C4 | 39.5° | 60.0° |
| H6A | C6 | C5 | H5 | 159.5° | 60.1° |
| H6A | C6 | C5 | H5A | 79.6° | 180.0° |
| C4 | C5 | H5 | H5A | 119.1° | 120.0° |
| C5 | C4 | C3 | H4 | 120.0° | 120.0° |
| C5 | C4 | C3 | H4A | 118.4° | 120.0° |
| C5 | C4 | H4 | H4A | 118.5° | 119.9° |
| C5 | C4 | C3 | C2 | 156.2° | 180.0° |
| C5 | C4 | C3 | H3 | 83.8° | 59.9° |
| C5 | C4 | C3 | H3A | 35.9° | 60.0° |
| H5 | C5 | C4 | C3 | 68.3° | 59.9° |
| H5 | C5 | C4 | H4 | 171.7° | 180.0° |
| H5 | C5 | C4 | H4A | 50.1° | 60.1° |
| H5A | C5 | C4 | C3 | 52.6° | 60.0° |
| H5A | C5 | C4 | H4 | 67.4° | 60.0° |
| H5A | C5 | C4 | H4A | 171.0° | 180.0° |
| C3 | C4 | H4 | H4A | 118.5° | 120.0° |
| C4 | C3 | C2 | H3 | 120.0° | 120.0° |
| C4 | C3 | C2 | H3A | 120.4° | 120.0° |
| C4 | C3 | H3 | H3A | 120.4° | 119.9° |
| C4 | C3 | C2 | C1 | 168.7° | 180.0° |
| C4 | C3 | C2 | H2 | 48.7° | 59.9° |
| C4 | C3 | C2 | H2A | 73.8° | 60.0° |
| H4 | C4 | C3 | C2 | 36.2° | 60.0° |
| H4 | C4 | C3 | H3 | 156.2° | 180.0° |
| H4 | C4 | C3 | H3A | 84.1° | 60.0° |
| H4A | C4 | C3 | C2 | 85.3° | 60.0° |
| H4A | C4 | C3 | H3 | 34.7° | 60.0° |
| H4A | C4 | C3 | H3A | 154.3° | 180.0° |
| C2 | C3 | H3 | H3A | 120.4° | 120.0° |
| C3 | C2 | C1 | H2 | 120.0° | 120.0° |
| C3 | C2 | C1 | H2A | 117.5° | 120.0° |
| C3 | C2 | H2 | H2A | 117.7° | 119.9° |
| C3 | C2 | C1 | O2 | 175.2° | 0.0° |
| C3 | C2 | C1 | O1 | 6.7° | 180.0° |
| H3 | C3 | C2 | C1 | 71.3° | 60.0° |
| H3 | C3 | C2 | H2 | 168.7° | 180.0° |
| H3 | C3 | C2 | H2A | 46.2° | 60.1° |
| H3A | C3 | C2 | C1 | 48.3° | 60.0° |
| H3A | C3 | C2 | H2 | 71.6° | 60.1° |
| H3A | C3 | C2 | H2A | 165.8° | 180.0° |
| C1 | C2 | H2 | H2A | 117.7° | 120.0° |
| C2 | C1 | O2 | O1 | 178.2° | 180.0° |
| C2 | C1 | O1 | HO1 | 178.1° | 180.0° |
| H2 | C2 | C1 | O2 | 64.8° | 120.1° |
| H2 | C2 | C1 | O1 | 113.3° | 60.0° |
| H2A | C2 | C1 | O2 | 57.8° | 120.0° |
| H2A | C2 | C1 | O1 | 124.1° | 60.0° |
| O2 | C1 | O1 | HO1 | 0.0° | 0.0° |
| C10 | C11 | C12 | H11 | 120.0° | 120.0° |
| C10 | C11 | C12 | H11A | 114.0° | 120.0° |
| C10 | C11 | H11 | H11A | 115.1° | 120.0° |
| C10 | C11 | C12 | C13 | 114.9° | 124.9° |
| C10 | C11 | C12 | H12 | 65.1° | 55.0° |
| O10 | C10 | C11 | C12 | 114.2° | 0.0° |
| O10 | C10 | C11 | H11 | 5.8° | 120.0° |
| O10 | C10 | C11 | H11A | 131.8° | 120.0° |
| C12 | C11 | H11 | H11A | 115.0° | 120.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 175.2° | 180.0° |
| C11 | C12 | C13 | H13 | 4.8° | 0.1° |
| H11 | C11 | C12 | C13 | 5.0° | 4.9° |
| H11 | C11 | C12 | H12 | 175.0° | 175.0° |
| H11A | C11 | C12 | C13 | 131.0° | 115.1° |
| H11A | C11 | C12 | H12 | 49.0° | 65.0° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 38.6° | 125.0° |
| C12 | C13 | C14 | H14 | 158.6° | 115.0° |
| C12 | C13 | C14 | H14A | 75.1° | 5.1° |
| H12 | C12 | C13 | C14 | 4.8° | 0.1° |
| H12 | C12 | C13 | H13 | 175.2° | 180.0° |
| C13 | C14 | C15 | H14 | 120.0° | 120.0° |
| C13 | C14 | C15 | H14A | 113.7° | 120.0° |
| C13 | C14 | H14 | H14A | 114.8° | 120.0° |
| C13 | C14 | C15 | C16 | 179.2° | 180.0° |
| C13 | C14 | C15 | H15 | 60.8° | 60.0° |
| C13 | C14 | C15 | H15A | 58.8° | 60.0° |
| H13 | C13 | C14 | C15 | 141.4° | 55.0° |
| H13 | C13 | C14 | H14 | 21.4° | 64.9° |
| H13 | C13 | C14 | H14A | 105.0° | 175.0° |
| C15 | C14 | H14 | H14A | 114.8° | 120.0° |
| C14 | C15 | C16 | H15 | 120.0° | 120.0° |
| C14 | C15 | C16 | H15A | 120.4° | 120.0° |
| C14 | C15 | H15 | H15A | 120.4° | 120.0° |
| C14 | C15 | C16 | C17 | 170.4° | 180.0° |
| C14 | C15 | C16 | H16 | 69.5° | 60.0° |
| C14 | C15 | C16 | H16A | 51.3° | 60.0° |
| H14 | C14 | C15 | C16 | 59.2° | 60.0° |
| H14 | C14 | C15 | H15 | 179.2° | 180.0° |
| H14 | C14 | C15 | H15A | 61.2° | 60.0° |
| H14A | C14 | C15 | C16 | 67.1° | 60.0° |
| H14A | C14 | C15 | H15 | 52.9° | 60.0° |
| H14A | C14 | C15 | H15A | 172.4° | 180.0° |
| C16 | C15 | H15 | H15A | 120.5° | 120.1° |
| C15 | C16 | C17 | H16 | 120.0° | 120.0° |
| C15 | C16 | C17 | H16A | 119.2° | 120.0° |
| C15 | C16 | H16 | H16A | 119.2° | 120.0° |
| C15 | C16 | C17 | C18 | 84.7° | 180.0° |
| C15 | C16 | C17 | H17 | 155.3° | 60.0° |
| C15 | C16 | C17 | H17A | 34.8° | 60.0° |
| H15 | C15 | C16 | C17 | 50.4° | 60.0° |
| H15 | C15 | C16 | H16 | 170.4° | 180.0° |
| H15 | C15 | C16 | H16A | 68.8° | 60.0° |
| H15A | C15 | C16 | C17 | 69.1° | 60.0° |
| H15A | C15 | C16 | H16 | 50.9° | 60.0° |
| H15A | C15 | C16 | H16A | 171.7° | NaN° |
| C17 | C16 | H16 | H16A | 119.2° | 120.0° |
| C16 | C17 | C18 | H17 | 120.0° | 120.0° |
| C16 | C17 | C18 | H17A | 119.6° | 120.0° |
| C16 | C17 | H17 | H17A | 119.6° | 120.0° |
| C16 | C17 | C18 | H18 | 103.8° | 60.0° |
| C16 | C17 | C18 | H18A | 136.2° | 180.0° |
| C16 | C17 | C18 | H18B | 16.2° | 60.0° |
| H16 | C16 | C17 | C18 | 35.3° | 60.0° |
| H16 | C16 | C17 | H17 | 84.7° | 179.9° |
| H16 | C16 | C17 | H17A | 154.8° | 59.9° |
| H16A | C16 | C17 | C18 | 156.1° | 60.0° |
| H16A | C16 | C17 | H17 | 36.1° | 60.0° |
| H16A | C16 | C17 | H17A | 84.3° | 180.0° |
| C18 | C17 | H17 | H17A | 119.5° | 120.0° |
| C17 | C18 | H18 | H18A | 120.0° | 120.0° |
| C17 | C18 | H18 | H18B | 120.0° | 120.0° |
| C17 | C18 | H18A | H18B | 120.0° | 120.0° |
| H17 | C17 | C18 | H18 | 16.2° | 60.0° |
| H17 | C17 | C18 | H18A | 103.8° | 60.0° |
| H17 | C17 | C18 | H18B | 136.2° | 180.0° |
| H17A | C17 | C18 | H18 | 136.6° | 180.0° |
| H17A | C17 | C18 | H18A | 16.6° | 60.0° |
| H17A | C17 | C18 | H18B | 103.4° | 60.0° |
| H18 | C18 | H18A | H18B | 120.0° | 120.0° |
