81K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C15 | sing | 1.53Å | 1.51Å | |
| C15 | C14 | sing | 1.53Å | 1.52Å | |
| C14 | C13 | sing | 1.53Å | 1.52Å | |
| C13 | C12 | sing | 1.53Å | 1.52Å | |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| C11 | C10 | sing | 1.51Å | 1.50Å | |
| C10 | C9 | doub | 1.31Å | 1.32Å | |
| C9 | C8 | sing | 1.51Å | 1.52Å | |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| C7 | C6 | sing | 1.53Å | 1.51Å | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| O1 | C1 | doub | 1.21Å | 1.24Å | |
| C4 | C3 | sing | 1.53Å | 1.50Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C14 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | H22 | sing | 1.09Å | 1.10Å | |
| C13 | H23 | sing | 1.09Å | 1.10Å | |
| C13 | H24 | sing | 1.09Å | 1.10Å | |
| C12 | H25 | sing | 1.09Å | 1.10Å | |
| C12 | H26 | sing | 1.09Å | 1.10Å | |
| C11 | H27 | sing | 1.09Å | 1.10Å | |
| C11 | H28 | sing | 1.09Å | 1.10Å | |
| C10 | H29 | sing | 1.08Å | 1.08Å | |
| C9 | H30 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C15 | C14 | 109.7° | 109.5° |
| C15 | C16 | H16 | 109.5° | 109.5° |
| C15 | C16 | H17 | 109.5° | 109.5° |
| C15 | C16 | H18 | 109.5° | 109.5° |
| C16 | C15 | H19 | 109.4° | 109.4° |
| C16 | C15 | H20 | 109.4° | 109.5° |
| C15 | C14 | C13 | 109.1° | 109.5° |
| C14 | C15 | H19 | 109.4° | 109.5° |
| C14 | C15 | H20 | 109.4° | 109.5° |
| C15 | C14 | H21 | 109.6° | 109.4° |
| C15 | C14 | H22 | 109.6° | 109.5° |
| C14 | C13 | C12 | 110.1° | 109.5° |
| C13 | C14 | H21 | 109.6° | 109.5° |
| C13 | C14 | H22 | 109.6° | 109.5° |
| C14 | C13 | H23 | 109.3° | 109.5° |
| C14 | C13 | H24 | 109.3° | 109.5° |
| C13 | C12 | C11 | 111.6° | 109.5° |
| C12 | C13 | H23 | 109.4° | 109.4° |
| C12 | C13 | H24 | 109.3° | 109.5° |
| C13 | C12 | H25 | 108.9° | 109.4° |
| C13 | C12 | H26 | 108.9° | 109.5° |
| C12 | C11 | C10 | 107.0° | 109.5° |
| C11 | C12 | H25 | 108.9° | 109.5° |
| C11 | C12 | H26 | 108.9° | 109.5° |
| C12 | C11 | H27 | 110.1° | 109.5° |
| C12 | C11 | H28 | 110.1° | 109.5° |
| C11 | C10 | C9 | 121.0° | 120.0° |
| C10 | C11 | H27 | 110.1° | 109.4° |
| C10 | C11 | H28 | 110.1° | 109.4° |
| C11 | C10 | H29 | 119.5° | 120.0° |
| C10 | C9 | C8 | 125.3° | 120.0° |
| C9 | C10 | H29 | 119.5° | 120.1° |
| C10 | C9 | H30 | 117.4° | 120.0° |
| C9 | C8 | C7 | 106.1° | 109.5° |
| C9 | C8 | H14 | 110.3° | 109.5° |
| C9 | C8 | H15 | 110.3° | 109.4° |
| C8 | C9 | H30 | 117.3° | 120.0° |
| C8 | C7 | C6 | 112.3° | 109.5° |
| C8 | C7 | H12 | 108.7° | 109.4° |
| C8 | C7 | H13 | 108.7° | 109.5° |
| C7 | C8 | H14 | 110.3° | 109.5° |
| C7 | C8 | H15 | 110.3° | 109.5° |
| C7 | C6 | C5 | 113.1° | 109.5° |
| C7 | C6 | H10 | 108.5° | 109.4° |
| C7 | C6 | H11 | 108.5° | 109.5° |
| C6 | C7 | H12 | 108.8° | 109.5° |
| C6 | C7 | H13 | 108.7° | 109.5° |
| C6 | C5 | C4 | 110.7° | 109.5° |
| C6 | C5 | H8 | 109.2° | 109.5° |
| C6 | C5 | H9 | 109.2° | 109.5° |
| C5 | C6 | H10 | 108.6° | 109.5° |
| C5 | C6 | H11 | 108.5° | 109.5° |
| C5 | C4 | C3 | 110.7° | 109.5° |
| C5 | C4 | H6 | 109.1° | 109.5° |
| C5 | C4 | H7 | 109.2° | 109.5° |
| C4 | C5 | H8 | 109.2° | 109.4° |
| C4 | C5 | H9 | 109.2° | 109.4° |
| O1 | C1 | C2 | 122.0° | 120.0° |
| O1 | C1 | H1 | 119.0° | 120.0° |
| C4 | C3 | C2 | 113.9° | 109.5° |
| C4 | C3 | H4 | 108.4° | 109.4° |
| C4 | C3 | H5 | 108.4° | 109.5° |
| C3 | C4 | H6 | 109.2° | 109.5° |
| C3 | C4 | H7 | 109.2° | 109.5° |
| C1 | C2 | C3 | 112.2° | 109.5° |
| C2 | C1 | H1 | 119.0° | 119.9° |
| C1 | C2 | H2 | 108.8° | 109.5° |
| C1 | C2 | H3 | 108.8° | 109.4° |
| C3 | C2 | H2 | 108.8° | 109.5° |
| C3 | C2 | H3 | 108.8° | 109.5° |
| C2 | C3 | H4 | 108.4° | 109.5° |
| C2 | C3 | H5 | 108.4° | 109.5° |
| H2 | C2 | H3 | 109.5° | 109.5° |
| H4 | C3 | H5 | 109.4° | 109.5° |
| H6 | C4 | H7 | 109.5° | 109.4° |
| H8 | C5 | H9 | 109.5° | 109.5° |
| H10 | C6 | H11 | 109.5° | 109.5° |
| H12 | C7 | H13 | 109.5° | 109.4° |
| H14 | C8 | H15 | 109.4° | 109.5° |
| H16 | C16 | H17 | 109.5° | 109.5° |
| H16 | C16 | H18 | 109.5° | 109.4° |
| H17 | C16 | H18 | 109.4° | 109.4° |
| H19 | C15 | H20 | 109.5° | 109.5° |
| H21 | C14 | H22 | 109.5° | 109.4° |
| H23 | C13 | H24 | 109.5° | 109.5° |
| H25 | C12 | H26 | 109.4° | 109.5° |
| H27 | C11 | H28 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C15 | C14 | H19 | 120.0° | 119.9° |
| C16 | C15 | C14 | H20 | 120.0° | 120.0° |
| C16 | C15 | C14 | C13 | 160.4° | 180.0° |
| C15 | C16 | H16 | H17 | 120.0° | 120.0° |
| C15 | C16 | H16 | H18 | 120.0° | 120.0° |
| C15 | C16 | H17 | H18 | 120.0° | 120.0° |
| C16 | C15 | H19 | H20 | 119.9° | 120.0° |
| C16 | C15 | C14 | H21 | 79.7° | 60.0° |
| C16 | C15 | C14 | H22 | 40.4° | 59.9° |
| C15 | C14 | C13 | H21 | 120.0° | 120.0° |
| C15 | C14 | C13 | H22 | 119.9° | 120.1° |
| C15 | C14 | C13 | C12 | 177.8° | 180.0° |
| C14 | C15 | C16 | H16 | 180.0° | 180.0° |
| C14 | C15 | C16 | H17 | 60.0° | 60.0° |
| C14 | C15 | C16 | H18 | 60.0° | 60.0° |
| C14 | C15 | H19 | H20 | 119.9° | 120.0° |
| C15 | C14 | H21 | H22 | 120.2° | 120.0° |
| C15 | C14 | C13 | H23 | 57.7° | 60.1° |
| C15 | C14 | C13 | H24 | 62.1° | 60.0° |
| C14 | C13 | C12 | H23 | 120.1° | 120.0° |
| C14 | C13 | C12 | H24 | 120.1° | 120.0° |
| C14 | C13 | C12 | C11 | 67.1° | 180.0° |
| C13 | C14 | C15 | H19 | 40.4° | 60.1° |
| C13 | C14 | C15 | H20 | 79.6° | 60.0° |
| C13 | C14 | H21 | H22 | 120.2° | 120.0° |
| C14 | C13 | H23 | H24 | 119.7° | 120.0° |
| C14 | C13 | C12 | H25 | 53.2° | 60.0° |
| C14 | C13 | C12 | H26 | 172.5° | 60.0° |
| C13 | C12 | C11 | H25 | 120.3° | 120.0° |
| C13 | C12 | C11 | H26 | 120.3° | 120.0° |
| C13 | C12 | C11 | C10 | 171.2° | 180.0° |
| C12 | C13 | C14 | H21 | 62.3° | 60.0° |
| C12 | C13 | C14 | H22 | 57.9° | 59.9° |
| C12 | C13 | H23 | H24 | 119.7° | 120.0° |
| C13 | C12 | H25 | H26 | 119.0° | 120.0° |
| C13 | C12 | C11 | H27 | 69.2° | 60.1° |
| C13 | C12 | C11 | H28 | 51.6° | 60.0° |
| C12 | C11 | C10 | H27 | 119.6° | 120.0° |
| C12 | C11 | C10 | H28 | 119.6° | 120.0° |
| C12 | C11 | C10 | C9 | 157.3° | 126.3° |
| C11 | C12 | C13 | H23 | 172.8° | 60.0° |
| C11 | C12 | C13 | H24 | 53.0° | 60.0° |
| C11 | C12 | H25 | H26 | 119.0° | 120.0° |
| C12 | C11 | H27 | H28 | 121.1° | 120.1° |
| C12 | C11 | C10 | H29 | 22.7° | 53.6° |
| C11 | C10 | C9 | H29 | 180.0° | 179.9° |
| C11 | C10 | C9 | C8 | 0.4° | 7.6° |
| C10 | C11 | C12 | H25 | 50.9° | 60.0° |
| C10 | C11 | C12 | H26 | 68.5° | 60.0° |
| C10 | C11 | H27 | H28 | 121.2° | 119.9° |
| C11 | C10 | C9 | H30 | 179.6° | 172.4° |
| C10 | C9 | C8 | H30 | 180.0° | 179.9° |
| C10 | C9 | C8 | C7 | 148.4° | 127.6° |
| C10 | C9 | C8 | H14 | 28.9° | 7.6° |
| C10 | C9 | C8 | H15 | 92.1° | 112.4° |
| C9 | C10 | C11 | H27 | 37.6° | 6.3° |
| C9 | C10 | C11 | H28 | 83.1° | 113.7° |
| C9 | C8 | C7 | H14 | 119.5° | 120.0° |
| C9 | C8 | C7 | H15 | 119.5° | 120.0° |
| C9 | C8 | C7 | C6 | 88.8° | 180.0° |
| C9 | C8 | C7 | H12 | 31.7° | 60.0° |
| C9 | C8 | C7 | H13 | 150.8° | 60.0° |
| C9 | C8 | H14 | H15 | 121.5° | 119.9° |
| C8 | C9 | C10 | H29 | 179.6° | 172.5° |
| C8 | C7 | C6 | H12 | 120.4° | 120.0° |
| C8 | C7 | C6 | H13 | 120.4° | 120.1° |
| C8 | C7 | C6 | C5 | 111.9° | 180.0° |
| C8 | C7 | C6 | H10 | 127.6° | 60.0° |
| C8 | C7 | C6 | H11 | 8.6° | 60.0° |
| C8 | C7 | H12 | H13 | 118.7° | 120.0° |
| C7 | C8 | H14 | H15 | 121.5° | 120.0° |
| C7 | C8 | C9 | H30 | 31.6° | 52.4° |
| C7 | C6 | C5 | H10 | 120.5° | 120.0° |
| C7 | C6 | C5 | H11 | 120.5° | 120.0° |
| C7 | C6 | C5 | C4 | 65.9° | 180.0° |
| C7 | C6 | C5 | H8 | 173.9° | 60.1° |
| C7 | C6 | C5 | H9 | 54.3° | 60.0° |
| C7 | C6 | H10 | H11 | 118.3° | 120.0° |
| C6 | C7 | H12 | H13 | 118.7° | 120.0° |
| C6 | C7 | C8 | H14 | 151.8° | 60.0° |
| C6 | C7 | C8 | H15 | 30.8° | 60.0° |
| C6 | C5 | C4 | H8 | 120.2° | 120.0° |
| C6 | C5 | C4 | H9 | 120.2° | 120.0° |
| C6 | C5 | C4 | C3 | 103.4° | 180.0° |
| C6 | C5 | C4 | H6 | 136.4° | 60.0° |
| C6 | C5 | C4 | H7 | 16.8° | 60.0° |
| C6 | C5 | H8 | H9 | 119.5° | 120.1° |
| C5 | C6 | H10 | H11 | 118.3° | 120.0° |
| C5 | C6 | C7 | H12 | 8.5° | 60.0° |
| C5 | C6 | C7 | H13 | 127.7° | 59.9° |
| C5 | C4 | C3 | H6 | 120.2° | 120.0° |
| C5 | C4 | C3 | H7 | 120.2° | 120.0° |
| C5 | C4 | C3 | C2 | 73.8° | 180.0° |
| C5 | C4 | C3 | H4 | 165.5° | 60.0° |
| C5 | C4 | C3 | H5 | 46.9° | 59.9° |
| C5 | C4 | H6 | H7 | 119.4° | 120.0° |
| C4 | C5 | H8 | H9 | 119.4° | 119.9° |
| C4 | C5 | C6 | H10 | 54.6° | 60.0° |
| C4 | C5 | C6 | H11 | 173.6° | 60.0° |
| O1 | C1 | C2 | H1 | 180.0° | 179.8° |
| O1 | C1 | C2 | C3 | 69.4° | 125.2° |
| O1 | C1 | C2 | H2 | 170.2° | 114.8° |
| O1 | C1 | C2 | H3 | 51.0° | 5.3° |
| C4 | C3 | C2 | C1 | 118.2° | 180.0° |
| C4 | C3 | C2 | H4 | 120.7° | 120.0° |
| C4 | C3 | C2 | H5 | 120.7° | 120.0° |
| C4 | C3 | C2 | H2 | 121.4° | 60.0° |
| C4 | C3 | C2 | H3 | 2.3° | 60.0° |
| C4 | C3 | H4 | H5 | 118.0° | 120.0° |
| C3 | C4 | H6 | H7 | 119.4° | 120.0° |
| C3 | C4 | C5 | H8 | 16.8° | 60.0° |
| C3 | C4 | C5 | H9 | 136.4° | 60.0° |
| C1 | C2 | C3 | H2 | 120.4° | 120.0° |
| C1 | C2 | C3 | H3 | 120.4° | 120.0° |
| C1 | C2 | H2 | H3 | 118.8° | 120.0° |
| C1 | C2 | C3 | H4 | 121.2° | 60.0° |
| C1 | C2 | C3 | H5 | 2.5° | 60.0° |
| C3 | C2 | C1 | H1 | 110.6° | 55.0° |
| C3 | C2 | H2 | H3 | 118.7° | 120.0° |
| C2 | C3 | H4 | H5 | 118.0° | 120.0° |
| C2 | C3 | C4 | H6 | 46.4° | 60.0° |
| C2 | C3 | C4 | H7 | 166.0° | 60.0° |
| H1 | C1 | C2 | H2 | 9.8° | 65.0° |
| H1 | C1 | C2 | H3 | 129.0° | 175.0° |
| H2 | C2 | C3 | H4 | 0.8° | 180.0° |
| H2 | C2 | C3 | H5 | 117.9° | 60.0° |
| H3 | C2 | C3 | H4 | 118.4° | 59.9° |
| H3 | C2 | C3 | H5 | 122.9° | 180.0° |
| H4 | C3 | C4 | H6 | 74.3° | 180.0° |
| H4 | C3 | C4 | H7 | 45.3° | 60.0° |
| H5 | C3 | C4 | H6 | 167.0° | 60.1° |
| H5 | C3 | C4 | H7 | 73.3° | 180.0° |
| H6 | C4 | C5 | H8 | 103.4° | 180.0° |
| H6 | C4 | C5 | H9 | 16.2° | 60.1° |
| H7 | C4 | C5 | H8 | 137.0° | 60.0° |
| H7 | C4 | C5 | H9 | 103.4° | 180.0° |
| H8 | C5 | C6 | H10 | 65.6° | 179.9° |
| H8 | C5 | C6 | H11 | 53.4° | 59.9° |
| H9 | C5 | C6 | H10 | 174.8° | 60.0° |
| H9 | C5 | C6 | H11 | 66.3° | 180.0° |
| H10 | C6 | C7 | H12 | 112.0° | 180.0° |
| H10 | C6 | C7 | H13 | 7.2° | 60.1° |
| H11 | C6 | C7 | H12 | 129.1° | 60.0° |
| H11 | C6 | C7 | H13 | 111.8° | 179.9° |
| H12 | C7 | C8 | H14 | 87.8° | 180.0° |
| H12 | C7 | C8 | H15 | 151.2° | 60.0° |
| H13 | C7 | C8 | H14 | 31.3° | 60.1° |
| H13 | C7 | C8 | H15 | 89.7° | 179.9° |
| H14 | C8 | C9 | H30 | 151.1° | 172.4° |
| H15 | C8 | C9 | H30 | 87.9° | 67.7° |
| H16 | C16 | H17 | H18 | 120.0° | 119.9° |
| H16 | C16 | C15 | H19 | 60.0° | 60.0° |
| H16 | C16 | C15 | H20 | 60.0° | 60.0° |
| H17 | C16 | C15 | H19 | 60.0° | 60.0° |
| H17 | C16 | C15 | H20 | 180.0° | 180.0° |
| H18 | C16 | C15 | H19 | 180.0° | 180.0° |
| H18 | C16 | C15 | H20 | 60.0° | 60.0° |
| H19 | C15 | C14 | H21 | 160.3° | 180.0° |
| H19 | C15 | C14 | H22 | 79.6° | 60.0° |
| H20 | C15 | C14 | H21 | 40.4° | 60.0° |
| H20 | C15 | C14 | H22 | 160.5° | 180.0° |
| H21 | C14 | C13 | H23 | 177.6° | 180.0° |
| H21 | C14 | C13 | H24 | 57.8° | 60.0° |
| H22 | C14 | C13 | H23 | 62.3° | 60.0° |
| H22 | C14 | C13 | H24 | 177.9° | 179.9° |
| H23 | C13 | C12 | H25 | 66.9° | 180.0° |
| H23 | C13 | C12 | H26 | 52.4° | 60.0° |
| H24 | C13 | C12 | H25 | 173.3° | 60.0° |
| H24 | C13 | C12 | H26 | 67.4° | 180.0° |
| H25 | C12 | C11 | H27 | 170.5° | 180.0° |
| H25 | C12 | C11 | H28 | 68.8° | 60.0° |
| H26 | C12 | C11 | H27 | 51.2° | 59.9° |
| H26 | C12 | C11 | H28 | 171.9° | 180.0° |
| H27 | C11 | C10 | H29 | 142.3° | 173.6° |
| H28 | C11 | C10 | H29 | 96.9° | 66.4° |
| H29 | C10 | C9 | H30 | 0.4° | 7.5° |
