OCX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.51Å | 1.41Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C6 | C7 | doub | 1.31Å | 1.41Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | sing | 1.51Å | 1.41Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C9 | sing | 1.51Å | 1.40Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C9 | C10 | doub | 1.34Å | 1.40Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | sing | 1.46Å | 1.56Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | C13 | doub | 1.36Å | 1.56Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | sing | 1.41Å | 1.56Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | O15 | doub | 1.21Å | 1.25Å | |
| C14 | C16 | sing | 1.51Å | 1.54Å | |
| C16 | C17 | sing | 1.51Å | 1.40Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C17 | C18 | doub | 1.31Å | 1.39Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | C19 | sing | 1.51Å | 1.38Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C20 | C21 | sing | 1.53Å | 1.54Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C21 | C22 | sing | 1.51Å | 1.56Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C22 | O23 | sing | 1.34Å | 1.43Å | |
| C22 | O24 | doub | 1.21Å | 1.26Å | |
| O23 | H30 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H1A | 109.4° | 109.5° |
| C2 | C1 | H1B | 109.5° | 109.5° |
| C1 | C2 | C3 | 111.3° | 109.5° |
| C1 | C2 | H2 | 108.9° | 109.5° |
| C1 | C2 | H2A | 108.5° | 109.5° |
| H1 | C1 | H1A | 109.5° | 109.5° |
| H1 | C1 | H1B | 109.5° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.4° |
| C3 | C2 | H2 | 108.9° | 109.5° |
| C3 | C2 | H2A | 108.5° | 109.5° |
| C2 | C3 | C4 | 111.9° | 109.5° |
| C2 | C3 | H3 | 108.7° | 109.5° |
| C2 | C3 | H3A | 108.1° | 109.5° |
| H2 | C2 | H2A | 110.9° | 109.5° |
| C4 | C3 | H3 | 108.7° | 109.5° |
| C4 | C3 | H3A | 108.1° | 109.5° |
| C3 | C4 | C5 | 111.5° | 109.5° |
| C3 | C4 | H4 | 108.8° | 109.5° |
| C3 | C4 | H4A | 108.4° | 109.5° |
| H3 | C3 | H3A | 111.4° | 109.5° |
| C5 | C4 | H4 | 108.8° | 109.4° |
| C5 | C4 | H4A | 108.4° | 109.4° |
| C4 | C5 | C6 | 111.8° | 109.4° |
| C4 | C5 | H5 | 108.7° | 109.4° |
| C4 | C5 | H5A | 108.2° | 109.4° |
| H4 | C4 | H4A | 111.0° | 109.5° |
| C6 | C5 | H5 | 108.7° | 109.5° |
| C6 | C5 | H5A | 108.2° | 109.5° |
| C5 | C6 | C7 | 119.3° | 120.0° |
| C5 | C6 | H6 | 120.3° | 120.0° |
| H5 | C5 | H5A | 111.3° | 109.5° |
| C7 | C6 | H6 | 120.4° | 120.0° |
| C6 | C7 | C8 | 121.1° | 120.0° |
| C6 | C7 | H7 | 119.4° | 120.0° |
| C8 | C7 | H7 | 119.5° | 120.0° |
| C7 | C8 | C9 | 110.7° | 109.5° |
| C7 | C8 | H8 | 109.0° | 109.5° |
| C7 | C8 | H8A | 108.8° | 109.4° |
| C9 | C8 | H8 | 109.1° | 109.5° |
| C9 | C8 | H8A | 108.8° | 109.5° |
| C8 | C9 | C10 | 120.6° | 120.0° |
| C8 | C9 | H9 | 119.7° | 120.0° |
| H8 | C8 | H8A | 110.5° | 109.5° |
| C10 | C9 | H9 | 119.7° | 120.0° |
| C9 | C10 | C11 | 121.7° | 119.9° |
| C9 | C10 | H10 | 119.2° | 120.0° |
| C11 | C10 | H10 | 119.1° | 120.1° |
| C10 | C11 | C13 | 109.6° | 119.9° |
| C10 | C11 | H11 | 125.2° | 120.1° |
| C13 | C11 | H11 | 125.2° | 120.0° |
| C11 | C13 | C14 | 116.4° | 120.0° |
| C11 | C13 | H13 | 121.8° | 120.0° |
| C14 | C13 | H13 | 121.8° | 120.0° |
| C13 | C14 | O15 | 118.2° | 120.0° |
| C13 | C14 | C16 | 122.2° | 120.0° |
| O15 | C14 | C16 | 119.6° | 120.0° |
| C14 | C16 | C17 | 112.6° | 109.5° |
| C14 | C16 | H16 | 108.5° | 109.5° |
| C14 | C16 | H16A | 107.7° | 109.4° |
| C17 | C16 | H16 | 108.5° | 109.5° |
| C17 | C16 | H16A | 107.8° | 109.4° |
| C16 | C17 | C18 | 120.3° | 119.9° |
| C16 | C17 | H17 | 119.9° | 120.0° |
| H16 | C16 | H16A | 111.9° | 109.5° |
| C18 | C17 | H17 | 119.9° | 120.1° |
| C17 | C18 | C19 | 121.1° | 119.9° |
| C17 | C18 | H18 | 119.4° | 120.1° |
| C19 | C18 | H18 | 119.4° | 120.0° |
| C18 | C19 | C20 | 111.0° | 109.5° |
| C18 | C19 | H19 | 108.9° | 109.4° |
| C18 | C19 | H19A | 108.6° | 109.5° |
| C20 | C19 | H19 | 109.0° | 109.5° |
| C20 | C19 | H19A | 108.6° | 109.5° |
| C19 | C20 | C21 | 111.7° | 109.5° |
| C19 | C20 | H20 | 108.7° | 109.5° |
| C19 | C20 | H20A | 108.3° | 109.5° |
| H19 | C19 | H19A | 110.7° | 109.5° |
| C21 | C20 | H20 | 108.8° | 109.5° |
| C21 | C20 | H20A | 108.2° | 109.5° |
| C20 | C21 | C22 | 113.3° | 109.5° |
| C20 | C21 | H21 | 108.2° | 109.5° |
| C20 | C21 | H21A | 107.3° | 109.4° |
| H20 | C20 | H20A | 111.2° | 109.4° |
| C22 | C21 | H21 | 108.2° | 109.5° |
| C22 | C21 | H21A | 107.3° | 109.5° |
| C21 | C22 | O23 | 117.9° | 120.0° |
| C21 | C22 | O24 | 116.2° | 120.0° |
| H21 | C21 | H21A | 112.5° | 109.5° |
| O23 | C22 | O24 | 125.9° | 120.0° |
| C22 | O23 | H30 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | H1 | H1A | 120.0° | 120.0° |
| C2 | C1 | H1 | H1B | 120.0° | 120.0° |
| C2 | C1 | H1A | H1B | 120.0° | 120.0° |
| C1 | C2 | C3 | H2 | 120.0° | 120.0° |
| C1 | C2 | C3 | H2A | 119.2° | 120.0° |
| C1 | C2 | H2 | H2A | 119.2° | 120.0° |
| C1 | C2 | C3 | C4 | 102.7° | NaN° |
| C1 | C2 | C3 | H3 | 137.3° | 60.0° |
| C1 | C2 | C3 | H3A | 16.2° | 60.0° |
| H1 | C1 | H1A | H1B | 120.0° | 120.0° |
| H1 | C1 | C2 | C3 | 138.3° | 60.0° |
| H1 | C1 | C2 | H2 | 18.3° | 60.0° |
| H1 | C1 | C2 | H2A | 102.5° | 180.0° |
| H1A | C1 | C2 | C3 | 18.2° | 60.0° |
| H1A | C1 | C2 | H2 | 101.8° | 180.0° |
| H1A | C1 | C2 | H2A | 137.5° | 60.0° |
| H1B | C1 | C2 | C3 | 101.7° | 180.0° |
| H1B | C1 | C2 | H2 | 138.3° | 60.0° |
| H1B | C1 | C2 | H2A | 17.5° | 60.0° |
| C3 | C2 | H2 | H2A | 119.3° | 120.0° |
| C2 | C3 | C4 | H3 | 120.0° | 120.0° |
| C2 | C3 | C4 | H3A | 119.0° | 120.0° |
| C2 | C3 | H3 | H3A | 119.0° | 120.0° |
| C2 | C3 | C4 | C5 | 151.7° | 180.0° |
| C2 | C3 | C4 | H4 | 88.3° | 60.0° |
| C2 | C3 | C4 | H4A | 32.5° | 60.1° |
| H2 | C2 | C3 | C4 | 17.3° | 60.0° |
| H2 | C2 | C3 | H3 | 102.7° | 180.0° |
| H2 | C2 | C3 | H3A | 136.2° | 60.0° |
| H2A | C2 | C3 | C4 | 138.0° | 60.0° |
| H2A | C2 | C3 | H3 | 18.0° | 60.0° |
| H2A | C2 | C3 | H3A | 103.0° | 180.0° |
| C4 | C3 | H3 | H3A | 118.9° | 120.0° |
| C3 | C4 | C5 | H4 | 120.0° | 120.0° |
| C3 | C4 | C5 | H4A | 119.2° | 120.0° |
| C3 | C4 | H4 | H4A | 119.2° | 120.1° |
| C3 | C4 | C5 | C6 | 157.6° | 180.0° |
| C3 | C4 | C5 | H5 | 82.4° | 60.0° |
| C3 | C4 | C5 | H5A | 38.6° | 60.0° |
| H3 | C3 | C4 | C5 | 31.7° | 60.0° |
| H3 | C3 | C4 | H4 | 151.7° | 180.0° |
| H3 | C3 | C4 | H4A | 87.5° | 60.0° |
| H3A | C3 | C4 | C5 | 89.3° | 60.0° |
| H3A | C3 | C4 | H4 | 30.7° | 60.0° |
| H3A | C3 | C4 | H4A | 151.5° | 179.9° |
| C5 | C4 | H4 | H4A | 119.2° | 120.0° |
| C4 | C5 | C6 | H5 | 120.0° | 120.0° |
| C4 | C5 | C6 | H5A | 119.0° | 120.0° |
| C4 | C5 | H5 | H5A | 119.0° | 120.0° |
| C4 | C5 | C6 | C7 | 127.2° | 125.0° |
| C4 | C5 | C6 | H6 | 52.8° | 55.0° |
| H4 | C4 | C5 | C6 | 37.6° | 60.0° |
| H4 | C4 | C5 | H5 | 157.6° | 180.0° |
| H4 | C4 | C5 | H5A | 81.4° | 60.0° |
| H4A | C4 | C5 | C6 | 83.3° | 60.0° |
| H4A | C4 | C5 | H5 | 36.8° | 60.0° |
| H4A | C4 | C5 | H5A | 157.7° | 180.0° |
| C6 | C5 | H5 | H5A | 119.0° | 120.1° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 179.5° | 180.0° |
| C5 | C6 | C7 | H7 | 0.5° | 0.0° |
| H5 | C5 | C6 | C7 | 112.8° | 5.1° |
| H5 | C5 | C6 | H6 | 67.2° | 175.0° |
| H5A | C5 | C6 | C7 | 8.2° | 115.0° |
| H5A | C5 | C6 | H6 | 171.8° | 64.9° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 142.2° | 125.0° |
| C6 | C7 | C8 | H8 | 97.8° | 115.0° |
| C6 | C7 | C8 | H8A | 22.8° | 5.0° |
| H6 | C6 | C7 | C8 | 0.5° | 0.0° |
| H6 | C6 | C7 | H7 | 179.5° | 180.0° |
| C7 | C8 | C9 | H8 | 120.0° | 120.0° |
| C7 | C8 | C9 | H8A | 119.5° | 120.0° |
| C7 | C8 | H8 | H8A | 119.5° | 120.0° |
| C7 | C8 | C9 | C10 | 124.4° | 125.1° |
| C7 | C8 | C9 | H9 | 55.5° | 55.0° |
| H7 | C7 | C8 | C9 | 37.8° | 55.0° |
| H7 | C7 | C8 | H8 | 82.2° | 65.0° |
| H7 | C7 | C8 | H8A | 157.2° | 175.0° |
| C9 | C8 | H8 | H8A | 119.5° | 120.0° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 179.9° | 180.0° |
| C8 | C9 | C10 | H10 | 0.1° | 0.1° |
| H8 | C8 | C9 | C10 | 4.5° | 5.0° |
| H8 | C8 | C9 | H9 | 175.5° | 175.0° |
| H8A | C8 | C9 | C10 | 116.1° | 115.0° |
| H8A | C8 | C9 | H9 | 63.9° | 65.0° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | C13 | 96.2° | 179.9° |
| C9 | C10 | C11 | H11 | 83.8° | 0.1° |
| H9 | C9 | C10 | C11 | 0.1° | 0.1° |
| H9 | C9 | C10 | H10 | 179.9° | 180.0° |
| C10 | C11 | C13 | H11 | 180.0° | 180.0° |
| C10 | C11 | C13 | C14 | 94.1° | 180.0° |
| C10 | C11 | C13 | H13 | 85.9° | 0.0° |
| H10 | C10 | C11 | C13 | 83.8° | 0.0° |
| H10 | C10 | C11 | H11 | 96.2° | 180.0° |
| C11 | C13 | C14 | H13 | 180.0° | 179.9° |
| C11 | C13 | C14 | O15 | 12.1° | 0.1° |
| C11 | C13 | C14 | C16 | 167.3° | 180.0° |
| H11 | C11 | C13 | C14 | 85.9° | 0.0° |
| H11 | C11 | C13 | H13 | 94.0° | 180.0° |
| C13 | C14 | O15 | C16 | 179.5° | 179.9° |
| C13 | C14 | C16 | C17 | 61.5° | 180.0° |
| C13 | C14 | C16 | H16 | 178.4° | 59.9° |
| C13 | C14 | C16 | H16A | 57.1° | 60.1° |
| H13 | C13 | C14 | O15 | 167.9° | 180.0° |
| H13 | C13 | C14 | C16 | 12.6° | 0.1° |
| O15 | C14 | C16 | C17 | 119.0° | 0.1° |
| O15 | C14 | C16 | H16 | 1.0° | 120.0° |
| O15 | C14 | C16 | H16A | 122.3° | 120.0° |
| C14 | C16 | C17 | H16 | 120.0° | 120.1° |
| C14 | C16 | C17 | H16A | 118.6° | 119.9° |
| C14 | C16 | H16 | H16A | 118.7° | 119.9° |
| C14 | C16 | C17 | C18 | 112.8° | 125.0° |
| C14 | C16 | C17 | H17 | 67.2° | 54.9° |
| C17 | C16 | H16 | H16A | 118.7° | 120.0° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 179.7° | 180.0° |
| C16 | C17 | C18 | H18 | 0.3° | 0.1° |
| H16 | C16 | C17 | C18 | 7.2° | 4.9° |
| H16 | C16 | C17 | H17 | 172.8° | 175.0° |
| H16A | C16 | C17 | C18 | 128.6° | 115.1° |
| H16A | C16 | C17 | H17 | 51.4° | 65.0° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 79.9° | 125.1° |
| C17 | C18 | C19 | H19 | 40.1° | 115.0° |
| C17 | C18 | C19 | H19A | 160.8° | 5.0° |
| H17 | C17 | C18 | C19 | 0.3° | 0.1° |
| H17 | C17 | C18 | H18 | 179.7° | NaN° |
| C18 | C19 | C20 | H19 | 120.0° | 119.9° |
| C18 | C19 | C20 | H19A | 119.3° | 120.0° |
| C18 | C19 | H19 | H19A | 119.4° | 120.0° |
| C18 | C19 | C20 | C21 | 168.8° | 179.9° |
| C18 | C19 | C20 | H20 | 48.8° | 60.0° |
| C18 | C19 | C20 | H20A | 72.1° | 59.9° |
| H18 | C18 | C19 | C20 | 100.1° | 55.0° |
| H18 | C18 | C19 | H19 | 139.9° | 64.9° |
| H18 | C18 | C19 | H19A | 19.2° | 175.0° |
| C20 | C19 | H19 | H19A | 119.4° | 120.0° |
| C19 | C20 | C21 | H20 | 120.0° | 120.0° |
| C19 | C20 | C21 | H20A | 119.1° | 120.0° |
| C19 | C20 | H20 | H20A | 119.1° | 120.0° |
| C19 | C20 | C21 | C22 | 80.8° | 180.0° |
| C19 | C20 | C21 | H21 | 39.2° | 60.0° |
| C19 | C20 | C21 | H21A | 160.9° | 60.0° |
| H19 | C19 | C20 | C21 | 71.2° | 60.0° |
| H19 | C19 | C20 | H20 | 168.8° | 179.9° |
| H19 | C19 | C20 | H20A | 47.9° | 60.0° |
| H19A | C19 | C20 | C21 | 49.5° | 60.0° |
| H19A | C19 | C20 | H20 | 70.5° | 60.0° |
| H19A | C19 | C20 | H20A | 168.6° | 180.0° |
| C21 | C20 | H20 | H20A | 119.1° | 120.0° |
| C20 | C21 | C22 | H21 | 120.0° | 120.1° |
| C20 | C21 | C22 | H21A | 118.3° | 119.9° |
| C20 | C21 | H21 | H21A | 118.4° | 120.0° |
| C20 | C21 | C22 | O23 | 11.9° | 180.0° |
| C20 | C21 | C22 | O24 | 168.4° | 0.0° |
| H20 | C20 | C21 | C22 | 159.2° | 60.0° |
| H20 | C20 | C21 | H21 | 80.8° | 180.0° |
| H20 | C20 | C21 | H21A | 40.9° | 60.0° |
| H20A | C20 | C21 | C22 | 38.3° | 60.0° |
| H20A | C20 | C21 | H21 | 158.3° | 60.0° |
| H20A | C20 | C21 | H21A | 80.1° | 180.0° |
| C22 | C21 | H21 | H21A | 118.4° | 120.0° |
| C21 | C22 | O23 | O24 | 179.7° | 180.0° |
| C21 | C22 | O23 | H30 | 179.7° | 180.0° |
| H21 | C21 | C22 | O23 | 131.9° | 60.0° |
| H21 | C21 | C22 | O24 | 48.4° | 120.0° |
| H21A | C21 | C22 | O23 | 106.4° | 60.1° |
| H21A | C21 | C22 | O24 | 73.3° | 120.0° |
| O24 | C22 | O23 | H30 | 0.0° | 0.0° |
