87X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C19 | sing | 1.53Å | 1.53Å | |
| C20 | C21 | sing | 1.53Å | 1.53Å | |
| C19 | C18 | sing | 1.53Å | 1.53Å | |
| C21 | C16 | sing | 1.53Å | 1.53Å | |
| C18 | C17 | sing | 1.53Å | 1.53Å | |
| C17 | C16 | sing | 1.53Å | 1.53Å | |
| C16 | C15 | sing | 1.53Å | 1.53Å | |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| C13 | C12 | sing | 1.53Å | 1.54Å | |
| O | C | doub | 1.21Å | 1.22Å | |
| C | C12 | sing | 1.51Å | 1.51Å | |
| C | O1 | sing | 1.34Å | 1.34Å | |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| O1 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C20 | C21 | 112.2° | 109.5° |
| C20 | C19 | C18 | 112.0° | 109.5° |
| C19 | C20 | H12 | 108.8° | 109.5° |
| C19 | C20 | H13 | 108.8° | 109.5° |
| C20 | C19 | H14 | 108.8° | 109.5° |
| C20 | C19 | H15 | 108.8° | 109.5° |
| C20 | C21 | C16 | 113.4° | 109.5° |
| C20 | C21 | H10 | 108.5° | 109.5° |
| C20 | C21 | H11 | 108.5° | 109.4° |
| C21 | C20 | H12 | 108.8° | 109.4° |
| C21 | C20 | H13 | 108.8° | 109.4° |
| C19 | C18 | C17 | 111.2° | 109.4° |
| C18 | C19 | H14 | 108.8° | 109.5° |
| C18 | C19 | H15 | 108.8° | 109.4° |
| C19 | C18 | H16 | 109.0° | 109.4° |
| C19 | C18 | H17 | 109.1° | 109.4° |
| C21 | C16 | C17 | 110.2° | 109.5° |
| C21 | C16 | C15 | 110.1° | 109.5° |
| C21 | C16 | H9 | 108.6° | 109.4° |
| C16 | C21 | H10 | 108.5° | 109.5° |
| C16 | C21 | H11 | 108.5° | 109.4° |
| C18 | C17 | C16 | 111.5° | 109.5° |
| C17 | C18 | H16 | 109.0° | 109.5° |
| C17 | C18 | H17 | 109.0° | 109.5° |
| C18 | C17 | H18 | 109.0° | 109.5° |
| C18 | C17 | H19 | 109.0° | 109.4° |
| C17 | C16 | C15 | 110.8° | 109.5° |
| C17 | C16 | H9 | 108.6° | 109.5° |
| C16 | C17 | H18 | 109.0° | 109.5° |
| C16 | C17 | H19 | 109.0° | 109.5° |
| C16 | C15 | C14 | 112.5° | 109.5° |
| C16 | C15 | H7 | 108.7° | 109.5° |
| C16 | C15 | H8 | 108.7° | 109.5° |
| C15 | C16 | H9 | 108.6° | 109.5° |
| C15 | C14 | C13 | 112.1° | 109.4° |
| C15 | C14 | H5 | 108.8° | 109.5° |
| C15 | C14 | H6 | 108.8° | 109.4° |
| C14 | C15 | H7 | 108.7° | 109.5° |
| C14 | C15 | H8 | 108.7° | 109.5° |
| C14 | C13 | C12 | 114.2° | 109.4° |
| C14 | C13 | H3 | 108.3° | 109.5° |
| C14 | C13 | H4 | 108.3° | 109.5° |
| C13 | C14 | H5 | 108.8° | 109.5° |
| C13 | C14 | H6 | 108.8° | 109.5° |
| C13 | C12 | C | 111.2° | 109.4° |
| C13 | C12 | H1 | 109.0° | 109.4° |
| C13 | C12 | H2 | 109.1° | 109.5° |
| C12 | C13 | H3 | 108.3° | 109.4° |
| C12 | C13 | H4 | 108.3° | 109.5° |
| O | C | C12 | 119.0° | 120.0° |
| O | C | O1 | 124.7° | 120.0° |
| C12 | C | O1 | 116.3° | 120.0° |
| C | C12 | H1 | 109.0° | 109.5° |
| C | C12 | H2 | 109.0° | 109.5° |
| C | O1 | H20 | 109.5° | 117.0° |
| H1 | C12 | H2 | 109.5° | 109.5° |
| H3 | C13 | H4 | 109.5° | 109.5° |
| H5 | C14 | H6 | 109.5° | 109.5° |
| H7 | C15 | H8 | 109.5° | 109.5° |
| H10 | C21 | H11 | 109.5° | 109.5° |
| H12 | C20 | H13 | 109.4° | 109.4° |
| H14 | C19 | H15 | 109.5° | 109.5° |
| H16 | C18 | H17 | 109.5° | 109.5° |
| H18 | C17 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C20 | C21 | H12 | 120.4° | 120.0° |
| C19 | C20 | C21 | H13 | 120.4° | 120.1° |
| C20 | C19 | C18 | H14 | 120.4° | 120.0° |
| C20 | C19 | C18 | H15 | 120.4° | 120.0° |
| C19 | C20 | C21 | C16 | 51.1° | 60.0° |
| C20 | C19 | C18 | C17 | 54.5° | 60.0° |
| C19 | C20 | C21 | H10 | 69.5° | 180.0° |
| C19 | C20 | C21 | H11 | 171.7° | 60.0° |
| C19 | C20 | H12 | H13 | 118.7° | 120.0° |
| C20 | C19 | H14 | H15 | 118.8° | 120.0° |
| C20 | C19 | C18 | H16 | 65.7° | 60.0° |
| C20 | C19 | C18 | H17 | 174.8° | 180.0° |
| C21 | C20 | C19 | C18 | 51.2° | 60.0° |
| C20 | C21 | C16 | H10 | 120.6° | 120.1° |
| C20 | C21 | C16 | H11 | 120.6° | 119.9° |
| C20 | C21 | C16 | C17 | 53.1° | 60.0° |
| C20 | C21 | C16 | C15 | 175.5° | 179.9° |
| C20 | C21 | C16 | H9 | 65.7° | 60.1° |
| C20 | C21 | H10 | H11 | 118.2° | 120.0° |
| C21 | C20 | H12 | H13 | 118.7° | 119.9° |
| C21 | C20 | C19 | H14 | 171.6° | 180.0° |
| C21 | C20 | C19 | H15 | 69.2° | 60.0° |
| C19 | C18 | C17 | H16 | 120.3° | 120.0° |
| C19 | C18 | C17 | H17 | 120.3° | 120.0° |
| C19 | C18 | C17 | C16 | 57.3° | 60.0° |
| C18 | C19 | C20 | H12 | 171.6° | 60.0° |
| C18 | C19 | C20 | H13 | 69.2° | 180.0° |
| C18 | C19 | H14 | H15 | 118.9° | 120.0° |
| C19 | C18 | H16 | H17 | 119.3° | 120.0° |
| C19 | C18 | C17 | H18 | 177.6° | 60.0° |
| C19 | C18 | C17 | H19 | 63.0° | 180.0° |
| C21 | C16 | C17 | C18 | 56.0° | 60.0° |
| C21 | C16 | C17 | C15 | 122.0° | 120.0° |
| C21 | C16 | C17 | H9 | 118.8° | 120.0° |
| C21 | C16 | C15 | H9 | 118.7° | 120.0° |
| C21 | C16 | C15 | C14 | 158.4° | 175.0° |
| C21 | C16 | C15 | H7 | 81.2° | 55.0° |
| C21 | C16 | C15 | H8 | 37.9° | 65.0° |
| C16 | C21 | H10 | H11 | 118.2° | 120.0° |
| C16 | C21 | C20 | H12 | 171.6° | 60.1° |
| C16 | C21 | C20 | H13 | 69.3° | 180.0° |
| C21 | C16 | C17 | H18 | 176.3° | 60.0° |
| C21 | C16 | C17 | H19 | 64.3° | 180.0° |
| C18 | C17 | C16 | H18 | 120.3° | 120.0° |
| C18 | C17 | C16 | H19 | 120.3° | 119.9° |
| C18 | C17 | C16 | C15 | 178.0° | 180.0° |
| C18 | C17 | C16 | H9 | 62.8° | 60.0° |
| C17 | C18 | C19 | H14 | 174.9° | 180.0° |
| C17 | C18 | C19 | H15 | 65.9° | 60.0° |
| C17 | C18 | H16 | H17 | 119.2° | 120.1° |
| C18 | C17 | H18 | H19 | 119.1° | 120.0° |
| C17 | C16 | C15 | H9 | 119.2° | 120.0° |
| C17 | C16 | C15 | C14 | 79.5° | 65.0° |
| C17 | C16 | C15 | H7 | 40.9° | 175.0° |
| C17 | C16 | C15 | H8 | 160.0° | 55.0° |
| C17 | C16 | C21 | H10 | 67.5° | 180.0° |
| C17 | C16 | C21 | H11 | 173.7° | 60.0° |
| C16 | C17 | C18 | H16 | 62.9° | 60.0° |
| C16 | C17 | C18 | H17 | 177.6° | 180.0° |
| C16 | C17 | H18 | H19 | 119.1° | 120.0° |
| C16 | C15 | C14 | H7 | 120.4° | 120.0° |
| C16 | C15 | C14 | H8 | 120.5° | 120.0° |
| C16 | C15 | C14 | C13 | 174.4° | 180.0° |
| C16 | C15 | C14 | H5 | 54.0° | 60.0° |
| C16 | C15 | C14 | H6 | 65.2° | 60.0° |
| C16 | C15 | H7 | H8 | 118.6° | 120.0° |
| C15 | C16 | C21 | H10 | 55.0° | 60.0° |
| C15 | C16 | C21 | H11 | 63.9° | 60.0° |
| C15 | C16 | C17 | H18 | 61.7° | 60.0° |
| C15 | C16 | C17 | H19 | 57.7° | 60.0° |
| C15 | C14 | C13 | H5 | 120.4° | 120.0° |
| C15 | C14 | C13 | H6 | 120.4° | 119.9° |
| C15 | C14 | C13 | C12 | 135.8° | 180.0° |
| C15 | C14 | C13 | H3 | 15.1° | 60.0° |
| C15 | C14 | C13 | H4 | 103.5° | 60.1° |
| C15 | C14 | H5 | H6 | 118.8° | 120.0° |
| C14 | C15 | H7 | H8 | 118.6° | 120.0° |
| C14 | C15 | C16 | H9 | 39.7° | 55.0° |
| C14 | C13 | C12 | H3 | 120.7° | 120.0° |
| C14 | C13 | C12 | H4 | 120.7° | 120.0° |
| C14 | C13 | C12 | C | 68.1° | 180.0° |
| C14 | C13 | C12 | H1 | 171.7° | 60.0° |
| C14 | C13 | C12 | H2 | 52.2° | 60.0° |
| C14 | C13 | H3 | H4 | 117.8° | 120.0° |
| C13 | C14 | H5 | H6 | 118.8° | 120.0° |
| C13 | C14 | C15 | H7 | 65.1° | 60.0° |
| C13 | C14 | C15 | H8 | 54.0° | 60.0° |
| C13 | C12 | C | O | 48.3° | 0.3° |
| C13 | C12 | C | H1 | 120.2° | 120.0° |
| C13 | C12 | C | H2 | 120.3° | 120.0° |
| C13 | C12 | C | O1 | 132.2° | 179.9° |
| C13 | C12 | H1 | H2 | 119.2° | 120.0° |
| C12 | C13 | H3 | H4 | 117.8° | 120.0° |
| C12 | C13 | C14 | H5 | 103.8° | 60.0° |
| C12 | C13 | C14 | H6 | 15.4° | 60.0° |
| O | C | C12 | O1 | 179.5° | 179.7° |
| O | C | C12 | H1 | 71.9° | 119.7° |
| O | C | C12 | H2 | 168.6° | 120.3° |
| O | C | O1 | H20 | 0.0° | 0.3° |
| C | C12 | H1 | H2 | 119.2° | 120.0° |
| C | C12 | C13 | H3 | 52.6° | 60.0° |
| C | C12 | C13 | H4 | 171.2° | 60.0° |
| C12 | C | O1 | H20 | 179.5° | 180.0° |
| O1 | C | C12 | H1 | 107.6° | 60.0° |
| O1 | C | C12 | H2 | 11.9° | 60.0° |
| H1 | C12 | C13 | H3 | 67.6° | 180.0° |
| H1 | C12 | C13 | H4 | 51.0° | 60.0° |
| H2 | C12 | C13 | H3 | 172.9° | 60.0° |
| H2 | C12 | C13 | H4 | 68.5° | 180.0° |
| H3 | C13 | C14 | H5 | 135.5° | 180.0° |
| H3 | C13 | C14 | H6 | 105.3° | 59.9° |
| H4 | C13 | C14 | H5 | 16.9° | 59.9° |
| H4 | C13 | C14 | H6 | 136.1° | 180.0° |
| H5 | C14 | C15 | H7 | 174.4° | 180.0° |
| H5 | C14 | C15 | H8 | 66.4° | 60.0° |
| H6 | C14 | C15 | H7 | 55.2° | 60.0° |
| H6 | C14 | C15 | H8 | 174.4° | 180.0° |
| H7 | C15 | C16 | H9 | 160.1° | 65.0° |
| H8 | C15 | C16 | H9 | 80.8° | 175.0° |
| H9 | C16 | C21 | H10 | 173.7° | 60.0° |
| H9 | C16 | C21 | H11 | 54.8° | 180.0° |
| H9 | C16 | C17 | H18 | 57.4° | 180.0° |
| H9 | C16 | C17 | H19 | 176.8° | 60.0° |
| H10 | C21 | C20 | H12 | 51.0° | 60.0° |
| H10 | C21 | C20 | H13 | 170.1° | 59.9° |
| H11 | C21 | C20 | H12 | 67.9° | 180.0° |
| H11 | C21 | C20 | H13 | 51.3° | 60.1° |
| H12 | C20 | C19 | H14 | 68.0° | 60.0° |
| H12 | C20 | C19 | H15 | 51.3° | 180.0° |
| H13 | C20 | C19 | H14 | 51.2° | 60.0° |
| H13 | C20 | C19 | H15 | 170.4° | 60.0° |
| H14 | C19 | C18 | H16 | 54.7° | 60.0° |
| H14 | C19 | C18 | H17 | 64.9° | 60.0° |
| H15 | C19 | C18 | H16 | 173.9° | 180.0° |
| H15 | C19 | C18 | H17 | 54.4° | 60.0° |
| H16 | C18 | C17 | H18 | 57.4° | 180.0° |
| H16 | C18 | C17 | H19 | 176.8° | 60.0° |
| H17 | C18 | C17 | H18 | 62.1° | 59.9° |
| H17 | C18 | C17 | H19 | 57.3° | 60.1° |
