5OX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C7 | doub | 1.31Å | 1.33Å | |
| C6 | C5 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| C4 | C3 | doub | 1.31Å | 1.33Å | |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| C11 | C10 | sing | 1.51Å | 1.51Å | |
| C3 | C2 | sing | 1.51Å | 1.51Å | |
| C12 | C13 | doub | 1.31Å | 1.33Å | |
| C9 | C10 | doub | 1.31Å | 1.33Å | |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| C13 | C14 | sing | 1.51Å | 1.51Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C15 | C16 | sing | 1.51Å | 1.51Å | |
| C16 | C17 | doub | 1.31Å | 1.33Å | |
| C17 | C18 | sing | 1.51Å | 1.51Å | |
| C18 | C19 | sing | 1.51Å | 1.51Å | |
| C19 | O26 | doub | 1.21Å | 1.22Å | |
| C19 | C20 | sing | 1.51Å | 1.51Å | |
| C20 | C21 | sing | 1.53Å | 1.52Å | |
| C21 | C22 | sing | 1.53Å | 1.52Å | |
| C22 | C23 | sing | 1.51Å | 1.51Å | |
| C23 | O24 | doub | 1.21Å | 1.25Å | |
| C23 | O25 | sing | 1.34Å | 1.25Å | |
| O25 | H1 | sing | 0.97Å | 0.95Å | |
| C22 | H2 | sing | 1.09Å | 1.10Å | |
| C22 | H3 | sing | 1.09Å | 1.10Å | |
| C21 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C18 | H8 | sing | 1.09Å | 1.10Å | |
| C18 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.08Å | 1.08Å | |
| C12 | H17 | sing | 1.08Å | 1.08Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C10 | H20 | sing | 1.08Å | 1.08Å | |
| C9 | H21 | sing | 1.08Å | 1.08Å | |
| C8 | H22 | sing | 1.09Å | 1.10Å | |
| C8 | H23 | sing | 1.09Å | 1.10Å | |
| C7 | H24 | sing | 1.08Å | 1.08Å | |
| C6 | H25 | sing | 1.08Å | 1.08Å | |
| C5 | H26 | sing | 1.09Å | 1.10Å | |
| C5 | H27 | sing | 1.09Å | 1.10Å | |
| C4 | H28 | sing | 1.08Å | 1.08Å | |
| C3 | H29 | sing | 1.08Å | 1.08Å | |
| C2 | H30 | sing | 1.09Å | 1.10Å | |
| C2 | H31 | sing | 1.09Å | 1.10Å | |
| C1 | H32 | sing | 1.09Å | 1.10Å | |
| C1 | H33 | sing | 1.09Å | 1.10Å | |
| C1 | H34 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C6 | C5 | 120.4° | 120.0° |
| C6 | C7 | C8 | 120.3° | 120.0° |
| C6 | C7 | H24 | 119.9° | 120.0° |
| C7 | C6 | H25 | 119.8° | 120.0° |
| C6 | C5 | C4 | 109.6° | 109.5° |
| C5 | C6 | H25 | 119.8° | 119.9° |
| C6 | C5 | H26 | 109.4° | 109.5° |
| C6 | C5 | H27 | 109.5° | 109.4° |
| C7 | C8 | C9 | 109.4° | 109.5° |
| C7 | C8 | H22 | 109.5° | 109.5° |
| C7 | C8 | H23 | 109.5° | 109.5° |
| C8 | C7 | H24 | 119.9° | 120.0° |
| C5 | C4 | C3 | 120.3° | 120.0° |
| C4 | C5 | H26 | 109.5° | 109.5° |
| C4 | C5 | H27 | 109.4° | 109.4° |
| C5 | C4 | H28 | 119.8° | 120.0° |
| C4 | C3 | C2 | 120.3° | 120.0° |
| C3 | C4 | H28 | 119.8° | 120.1° |
| C4 | C3 | H29 | 119.8° | 120.0° |
| C8 | C9 | C10 | 120.4° | 120.0° |
| C8 | C9 | H21 | 119.8° | 120.0° |
| C9 | C8 | H22 | 109.5° | 109.5° |
| C9 | C8 | H23 | 109.5° | 109.5° |
| C12 | C11 | C10 | 109.8° | 109.5° |
| C11 | C12 | C13 | 120.7° | 120.0° |
| C11 | C12 | H17 | 119.7° | 120.0° |
| C12 | C11 | H18 | 109.4° | 109.5° |
| C12 | C11 | H19 | 109.4° | 109.5° |
| C11 | C10 | C9 | 120.2° | 120.0° |
| C10 | C11 | H18 | 109.4° | 109.4° |
| C10 | C11 | H19 | 109.4° | 109.5° |
| C11 | C10 | H20 | 119.9° | 120.0° |
| C3 | C2 | C1 | 109.5° | 109.4° |
| C2 | C3 | H29 | 119.9° | 120.0° |
| C3 | C2 | H30 | 109.5° | 109.5° |
| C3 | C2 | H31 | 109.5° | 109.5° |
| C12 | C13 | C14 | 120.6° | 120.0° |
| C12 | C13 | H16 | 119.7° | 120.0° |
| C13 | C12 | H17 | 119.7° | 120.0° |
| C9 | C10 | H20 | 119.9° | 120.0° |
| C10 | C9 | H21 | 119.8° | 120.0° |
| C1 | C2 | H30 | 109.5° | 109.4° |
| C1 | C2 | H31 | 109.5° | 109.5° |
| C2 | C1 | H32 | 109.5° | 109.5° |
| C2 | C1 | H33 | 109.4° | 109.5° |
| C2 | C1 | H34 | 109.5° | 109.5° |
| C13 | C14 | C15 | 109.6° | 109.5° |
| C13 | C14 | H14 | 109.4° | 109.4° |
| C13 | C14 | H15 | 109.4° | 109.5° |
| C14 | C13 | H16 | 119.7° | 120.0° |
| C14 | C15 | C16 | 110.3° | 109.4° |
| C14 | C15 | H12 | 109.3° | 109.5° |
| C14 | C15 | H13 | 109.3° | 109.5° |
| C15 | C14 | H14 | 109.4° | 109.5° |
| C15 | C14 | H15 | 109.5° | 109.5° |
| C15 | C16 | C17 | 120.0° | 120.0° |
| C15 | C16 | H11 | 120.0° | 120.1° |
| C16 | C15 | H12 | 109.3° | 109.4° |
| C16 | C15 | H13 | 109.3° | 109.5° |
| C16 | C17 | C18 | 119.7° | 120.0° |
| C16 | C17 | H10 | 120.1° | 120.0° |
| C17 | C16 | H11 | 120.0° | 120.0° |
| C17 | C18 | C19 | 109.5° | 109.4° |
| C17 | C18 | H8 | 109.4° | 109.4° |
| C17 | C18 | H9 | 109.5° | 109.4° |
| C18 | C17 | H10 | 120.1° | 120.0° |
| C18 | C19 | O26 | 120.2° | 120.0° |
| C18 | C19 | C20 | 119.7° | 120.0° |
| C19 | C18 | H8 | 109.5° | 109.5° |
| C19 | C18 | H9 | 109.5° | 109.5° |
| O26 | C19 | C20 | 120.1° | 120.0° |
| C19 | C20 | C21 | 108.0° | 109.5° |
| C19 | C20 | H6 | 109.8° | 109.5° |
| C19 | C20 | H7 | 109.8° | 109.5° |
| C20 | C21 | C22 | 111.2° | 109.5° |
| C20 | C21 | H4 | 109.1° | 109.5° |
| C20 | C21 | H5 | 109.0° | 109.5° |
| C21 | C20 | H6 | 109.8° | 109.5° |
| C21 | C20 | H7 | 109.8° | 109.5° |
| C21 | C22 | C23 | 107.6° | 109.4° |
| C21 | C22 | H2 | 109.9° | 109.4° |
| C21 | C22 | H3 | 109.9° | 109.4° |
| C22 | C21 | H4 | 109.0° | 109.5° |
| C22 | C21 | H5 | 109.1° | 109.5° |
| C22 | C23 | O24 | 118.5° | 120.0° |
| C22 | C23 | O25 | 118.4° | 120.0° |
| C23 | C22 | H2 | 109.9° | 109.5° |
| C23 | C22 | H3 | 109.9° | 109.5° |
| O24 | C23 | O25 | 123.1° | 120.0° |
| C23 | O25 | H1 | 109.5° | 117.0° |
| H2 | C22 | H3 | 109.5° | 109.5° |
| H4 | C21 | H5 | 109.5° | 109.5° |
| H6 | C20 | H7 | 109.5° | 109.4° |
| H8 | C18 | H9 | 109.5° | 109.5° |
| H12 | C15 | H13 | 109.5° | 109.4° |
| H14 | C14 | H15 | 109.5° | 109.4° |
| H18 | C11 | H19 | 109.4° | 109.5° |
| H22 | C8 | H23 | 109.5° | 109.4° |
| H26 | C5 | H27 | 109.5° | 109.4° |
| H30 | C2 | H31 | 109.5° | 109.5° |
| H32 | C1 | H33 | 109.5° | 109.5° |
| H32 | C1 | H34 | 109.4° | 109.4° |
| H33 | C1 | H34 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C6 | C5 | H25 | 180.0° | 180.0° |
| C6 | C7 | C8 | H24 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 177.5° | 126.8° |
| C6 | C7 | C8 | C9 | 62.2° | 126.8° |
| C6 | C7 | C8 | H22 | 57.8° | 6.8° |
| C6 | C7 | C8 | H23 | 177.8° | 113.2° |
| C7 | C6 | C5 | H26 | 62.5° | 113.2° |
| C7 | C6 | C5 | H27 | 57.5° | 6.8° |
| C5 | C6 | C7 | C8 | 0.1° | 7.8° |
| C6 | C5 | C4 | H26 | 120.0° | 120.1° |
| C6 | C5 | C4 | H27 | 120.0° | 120.0° |
| C6 | C5 | C4 | C3 | 62.8° | 126.4° |
| C5 | C6 | C7 | H24 | 179.9° | 172.2° |
| C6 | C5 | H26 | H27 | 120.0° | 120.0° |
| C6 | C5 | C4 | H28 | 117.2° | 53.6° |
| C7 | C8 | C9 | H22 | 120.0° | 120.0° |
| C7 | C8 | C9 | H23 | 120.0° | 120.0° |
| C7 | C8 | C9 | C10 | 164.8° | 126.4° |
| C7 | C8 | C9 | H21 | 15.2° | 53.6° |
| C7 | C8 | H22 | H23 | 120.0° | 120.0° |
| C8 | C7 | C6 | H25 | 179.9° | 172.2° |
| C5 | C4 | C3 | H28 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.1° | 7.3° |
| C4 | C5 | C6 | H25 | 2.5° | 53.2° |
| C4 | C5 | H26 | H27 | 119.9° | 120.0° |
| C5 | C4 | C3 | H29 | 180.0° | 172.6° |
| C4 | C3 | C2 | H29 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 179.8° | 127.7° |
| C3 | C4 | C5 | H26 | 177.2° | 6.4° |
| C3 | C4 | C5 | H27 | 57.3° | 113.6° |
| C4 | C3 | C2 | H30 | 60.2° | 112.4° |
| C4 | C3 | C2 | H31 | 59.9° | 7.6° |
| C8 | C9 | C10 | C11 | 0.1° | 7.3° |
| C8 | C9 | C10 | H21 | 180.0° | 180.0° |
| C8 | C9 | C10 | H20 | 179.9° | 172.7° |
| C9 | C8 | H22 | H23 | 120.1° | 120.0° |
| C9 | C8 | C7 | H24 | 117.8° | 53.2° |
| C12 | C11 | C10 | H18 | 120.1° | 120.0° |
| C12 | C11 | C10 | H19 | 120.1° | 120.1° |
| C11 | C12 | C13 | H17 | 180.0° | 179.9° |
| C12 | C11 | C10 | C9 | 164.3° | 127.6° |
| C11 | C12 | C13 | C14 | 0.3° | 7.3° |
| C11 | C12 | C13 | H16 | 179.7° | 172.7° |
| C12 | C11 | H18 | H19 | 119.9° | 120.0° |
| C12 | C11 | C10 | H20 | 15.7° | 52.4° |
| C10 | C11 | C12 | C13 | 78.1° | 126.4° |
| C11 | C10 | C9 | H20 | 180.0° | 179.9° |
| C10 | C11 | C12 | H17 | 101.9° | 53.6° |
| C10 | C11 | H18 | H19 | 119.8° | 120.0° |
| C11 | C10 | C9 | H21 | 179.9° | 172.8° |
| C3 | C2 | C1 | H30 | 120.0° | 120.0° |
| C3 | C2 | C1 | H31 | 120.0° | 120.0° |
| C2 | C3 | C4 | H28 | 180.0° | 172.7° |
| C3 | C2 | H30 | H31 | 120.0° | 120.0° |
| C3 | C2 | C1 | H32 | 180.0° | 180.0° |
| C3 | C2 | C1 | H33 | 60.0° | 60.0° |
| C3 | C2 | C1 | H34 | 60.0° | 60.0° |
| C12 | C13 | C14 | H16 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 94.1° | 127.7° |
| C12 | C13 | C14 | H14 | 145.9° | 7.6° |
| C12 | C13 | C14 | H15 | 26.0° | 112.3° |
| C13 | C12 | C11 | H18 | 42.0° | 113.6° |
| C13 | C12 | C11 | H19 | 161.8° | 6.4° |
| C9 | C10 | C11 | H18 | 75.6° | 7.7° |
| C9 | C10 | C11 | H19 | 44.2° | 112.3° |
| C10 | C9 | C8 | H22 | 44.8° | 113.6° |
| C10 | C9 | C8 | H23 | 75.2° | 6.4° |
| C1 | C2 | C3 | H29 | 0.2° | 52.4° |
| C1 | C2 | H30 | H31 | 120.0° | 120.0° |
| C2 | C1 | H32 | H33 | 120.0° | 120.0° |
| C2 | C1 | H32 | H34 | 120.0° | 120.0° |
| C2 | C1 | H33 | H34 | 120.0° | 120.1° |
| C13 | C14 | C15 | H14 | 120.0° | 120.0° |
| C13 | C14 | C15 | H15 | 120.0° | 120.0° |
| C13 | C14 | C15 | C16 | 87.8° | 180.0° |
| C13 | C14 | C15 | H12 | 152.1° | 60.0° |
| C13 | C14 | C15 | H13 | 32.4° | 60.0° |
| C13 | C14 | H14 | H15 | 119.9° | 119.9° |
| C14 | C13 | C12 | H17 | 179.7° | 172.7° |
| C14 | C15 | C16 | H12 | 120.1° | 120.0° |
| C14 | C15 | C16 | H13 | 120.1° | 120.0° |
| C14 | C15 | C16 | C17 | 112.3° | 125.0° |
| C14 | C15 | C16 | H11 | 67.7° | 55.0° |
| C14 | C15 | H12 | H13 | 119.6° | 120.1° |
| C15 | C14 | H14 | H15 | 120.0° | 120.1° |
| C15 | C14 | C13 | H16 | 85.9° | 52.4° |
| C15 | C16 | C17 | H11 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 180.0° | 180.0° |
| C15 | C16 | C17 | H10 | 0.0° | 0.0° |
| C16 | C15 | H12 | H13 | 119.7° | 120.0° |
| C16 | C15 | C14 | H14 | 32.3° | 60.0° |
| C16 | C15 | C14 | H15 | 152.2° | 60.0° |
| C16 | C17 | C18 | H10 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 174.9° | 125.0° |
| C16 | C17 | C18 | H8 | 54.9° | 5.0° |
| C16 | C17 | C18 | H9 | 65.1° | 115.0° |
| C17 | C16 | C15 | H12 | 7.8° | 115.0° |
| C17 | C16 | C15 | H13 | 127.6° | 5.0° |
| C17 | C18 | C19 | H8 | 120.0° | 120.0° |
| C17 | C18 | C19 | H9 | 120.0° | 119.9° |
| C17 | C18 | C19 | O26 | 129.8° | 0.0° |
| C17 | C18 | C19 | C20 | 50.4° | 180.0° |
| C17 | C18 | H8 | H9 | 120.0° | 120.0° |
| C18 | C17 | C16 | H11 | 0.0° | 0.0° |
| C18 | C19 | O26 | C20 | 179.9° | 180.0° |
| C18 | C19 | C20 | C21 | 76.7° | 180.0° |
| C18 | C19 | C20 | H6 | 163.5° | 59.9° |
| C18 | C19 | C20 | H7 | 43.1° | 60.0° |
| C19 | C18 | H8 | H9 | 120.0° | 120.1° |
| C19 | C18 | C17 | H10 | 5.2° | 55.0° |
| O26 | C19 | C20 | C21 | 103.2° | 0.0° |
| O26 | C19 | C20 | H6 | 16.6° | 120.0° |
| O26 | C19 | C20 | H7 | 137.1° | 120.0° |
| O26 | C19 | C18 | H8 | 110.2° | 120.0° |
| O26 | C19 | C18 | H9 | 9.7° | 119.9° |
| C19 | C20 | C21 | H6 | 119.8° | 120.0° |
| C19 | C20 | C21 | H7 | 119.7° | 120.0° |
| C19 | C20 | C21 | C22 | 136.8° | 180.0° |
| C19 | C20 | C21 | H4 | 103.0° | 60.0° |
| C19 | C20 | C21 | H5 | 16.5° | 60.0° |
| C19 | C20 | H6 | H7 | 120.6° | 120.0° |
| C20 | C19 | C18 | H8 | 69.6° | 60.0° |
| C20 | C19 | C18 | H9 | 170.4° | 60.1° |
| C20 | C21 | C22 | H4 | 120.3° | 120.0° |
| C20 | C21 | C22 | H5 | 120.3° | 120.0° |
| C20 | C21 | C22 | C23 | 121.7° | 180.0° |
| C20 | C21 | C22 | H2 | 1.9° | 60.0° |
| C20 | C21 | C22 | H3 | 118.6° | 60.0° |
| C20 | C21 | H4 | H5 | 119.2° | 120.0° |
| C21 | C20 | H6 | H7 | 120.7° | 120.0° |
| C21 | C22 | C23 | H2 | 119.7° | 120.0° |
| C21 | C22 | C23 | H3 | 119.7° | 119.9° |
| C21 | C22 | C23 | O24 | 65.4° | 0.0° |
| C21 | C22 | C23 | O25 | 114.7° | 179.7° |
| C21 | C22 | H2 | H3 | 120.9° | 120.0° |
| C22 | C21 | H4 | H5 | 119.2° | 120.0° |
| C22 | C21 | C20 | H6 | 17.0° | 60.0° |
| C22 | C21 | C20 | H7 | 103.5° | 60.0° |
| C22 | C23 | O24 | O25 | 180.0° | 179.7° |
| C22 | C23 | O25 | H1 | 180.0° | 179.8° |
| C23 | C22 | H2 | H3 | 120.9° | 120.1° |
| C23 | C22 | C21 | H4 | 118.1° | 60.0° |
| C23 | C22 | C21 | H5 | 1.4° | 60.1° |
| O24 | C23 | O25 | H1 | 0.0° | 0.0° |
| O24 | C23 | C22 | H2 | 174.9° | 120.0° |
| O24 | C23 | C22 | H3 | 54.4° | 119.9° |
| O25 | C23 | C22 | H2 | 5.0° | 60.3° |
| O25 | C23 | C22 | H3 | 125.6° | 59.8° |
| H2 | C22 | C21 | H4 | 122.2° | 180.0° |
| H2 | C22 | C21 | H5 | 118.3° | 60.0° |
| H3 | C22 | C21 | H4 | 1.6° | 60.0° |
| H3 | C22 | C21 | H5 | 121.1° | 180.0° |
| H4 | C21 | C20 | H6 | 137.3° | 179.9° |
| H4 | C21 | C20 | H7 | 16.8° | 60.0° |
| H5 | C21 | C20 | H6 | 103.3° | 60.0° |
| H5 | C21 | C20 | H7 | 136.2° | 180.0° |
| H8 | C18 | C17 | H10 | 125.2° | 175.0° |
| H9 | C18 | C17 | H10 | 114.9° | 65.0° |
| H10 | C17 | C16 | H11 | 180.0° | 180.0° |
| H11 | C16 | C15 | H12 | 172.2° | 65.0° |
| H11 | C16 | C15 | H13 | 52.4° | 175.0° |
| H12 | C15 | C14 | H14 | 87.9° | 180.0° |
| H12 | C15 | C14 | H15 | 32.1° | 60.0° |
| H13 | C15 | C14 | H14 | 152.4° | 60.0° |
| H13 | C15 | C14 | H15 | 87.7° | 180.0° |
| H14 | C14 | C13 | H16 | 34.1° | 172.4° |
| H15 | C14 | C13 | H16 | 154.1° | 67.6° |
| H16 | C13 | C12 | H17 | 0.3° | 7.4° |
| H17 | C12 | C11 | H18 | 138.0° | 66.3° |
| H17 | C12 | C11 | H19 | 18.1° | 173.7° |
| H18 | C11 | C10 | H20 | 104.4° | 172.4° |
| H19 | C11 | C10 | H20 | 135.8° | 67.6° |
| H20 | C10 | C9 | H21 | 0.1° | 7.3° |
| H21 | C9 | C8 | H22 | 135.2° | 66.4° |
| H21 | C9 | C8 | H23 | 104.8° | 173.6° |
| H22 | C8 | C7 | H24 | 122.2° | 173.3° |
| H23 | C8 | C7 | H24 | 2.2° | 66.8° |
| H24 | C7 | C6 | H25 | 0.1° | 7.8° |
| H25 | C6 | C5 | H26 | 117.5° | 66.8° |
| H25 | C6 | C5 | H27 | 122.5° | 173.2° |
| H26 | C5 | C4 | H28 | 2.8° | 173.6° |
| H27 | C5 | C4 | H28 | 122.8° | 66.4° |
| H28 | C4 | C3 | H29 | 0.0° | 7.3° |
| H29 | C3 | C2 | H30 | 119.8° | 67.6° |
| H29 | C3 | C2 | H31 | 120.2° | 172.4° |
| H30 | C2 | C1 | H32 | 60.0° | 60.0° |
| H30 | C2 | C1 | H33 | 180.0° | 180.0° |
| H30 | C2 | C1 | H34 | 60.0° | 60.0° |
| H31 | C2 | C1 | H32 | 60.0° | 60.0° |
| H31 | C2 | C1 | H33 | 60.0° | 60.0° |
| H31 | C2 | C1 | H34 | 180.0° | 179.9° |
| H32 | C1 | H33 | H34 | 120.0° | 119.9° |
