7E9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O21 | C20 | sing | 1.43Å | 1.43Å | |
| C20 | C15 | sing | 1.53Å | 1.53Å | |
| O19 | C80 | doub | 1.21Å | 1.22Å | |
| C17 | O2 | sing | 1.43Å | 1.44Å | |
| C17 | C15 | sing | 1.53Å | 1.53Å | |
| O1 | C80 | sing | 1.34Å | 1.46Å | |
| O1 | C15 | sing | 1.45Å | 1.43Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | C80 | sing | 1.51Å | 1.51Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | doub | 1.31Å | 1.33Å | |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C13 | C14 | sing | 1.53Å | 1.51Å | |
| O21 | H21 | sing | 0.97Å | 0.95Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| O2 | H2 | sing | 0.97Å | 0.95Å | |
| C2 | H21C | sing | 1.09Å | 1.10Å | |
| C2 | H22C | sing | 1.09Å | 1.10Å | |
| C3 | H31C | sing | 1.09Å | 1.10Å | |
| C3 | H32C | sing | 1.09Å | 1.10Å | |
| C4 | H41C | sing | 1.09Å | 1.10Å | |
| C4 | H42C | sing | 1.09Å | 1.10Å | |
| C5 | H51C | sing | 1.09Å | 1.10Å | |
| C5 | H52C | sing | 1.09Å | 1.10Å | |
| C6 | H61C | sing | 1.09Å | 1.10Å | |
| C6 | H62C | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C10 | HA1 | sing | 1.09Å | 1.10Å | |
| C10 | HB2 | sing | 1.09Å | 1.10Å | |
| C11 | HB1 | sing | 1.09Å | 1.10Å | |
| C11 | HC2 | sing | 1.09Å | 1.10Å | |
| C12 | HC1 | sing | 1.09Å | 1.10Å | |
| C12 | HD2 | sing | 1.09Å | 1.10Å | |
| C13 | HD1 | sing | 1.09Å | 1.10Å | |
| C13 | HE2 | sing | 1.09Å | 1.10Å | |
| C14 | HE1 | sing | 1.09Å | 1.10Å | |
| C14 | HF2 | sing | 1.09Å | 1.10Å | |
| C14 | HG3 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O21 | C20 | C15 | 111.2° | 109.5° |
| C20 | O21 | H21 | 109.5° | 114.1° |
| O21 | C20 | H201 | 108.9° | 109.4° |
| O21 | C20 | H202 | 108.9° | 109.5° |
| C20 | C15 | C17 | 109.5° | 109.4° |
| C20 | C15 | O1 | 109.0° | 109.5° |
| C15 | C20 | H201 | 108.9° | 109.5° |
| C15 | C20 | H202 | 108.9° | 109.5° |
| C20 | C15 | H15 | 109.5° | 109.4° |
| O19 | C80 | O1 | 119.5° | 120.1° |
| O19 | C80 | C2 | 120.3° | 120.0° |
| O2 | C17 | C15 | 110.4° | 109.5° |
| O2 | C17 | H171 | 109.2° | 109.5° |
| O2 | C17 | H172 | 109.2° | 109.5° |
| C17 | O2 | H2 | 109.5° | 114.0° |
| C17 | C15 | O1 | 108.6° | 109.5° |
| C17 | C15 | H15 | 109.9° | 109.5° |
| C15 | C17 | H171 | 109.2° | 109.5° |
| C15 | C17 | H172 | 109.2° | 109.4° |
| C80 | O1 | C15 | 114.2° | 117.0° |
| O1 | C80 | C2 | 120.2° | 120.0° |
| O1 | C15 | H15 | 110.3° | 109.5° |
| C3 | C2 | C80 | 110.3° | 109.5° |
| C2 | C3 | C4 | 110.4° | 109.5° |
| C3 | C2 | H21C | 109.2° | 109.5° |
| C3 | C2 | H22C | 109.2° | 109.5° |
| C2 | C3 | H31C | 109.1° | 109.5° |
| C2 | C3 | H32C | 109.1° | 109.5° |
| C80 | C2 | H21C | 109.2° | 109.4° |
| C80 | C2 | H22C | 109.2° | 109.5° |
| C3 | C4 | C5 | 110.3° | 109.4° |
| C4 | C3 | H31C | 109.2° | 109.5° |
| C4 | C3 | H32C | 109.1° | 109.5° |
| C3 | C4 | H41C | 109.2° | 109.5° |
| C3 | C4 | H42C | 109.2° | 109.4° |
| C4 | C5 | C6 | 111.6° | 109.4° |
| C5 | C4 | H41C | 109.2° | 109.5° |
| C5 | C4 | H42C | 109.2° | 109.4° |
| C4 | C5 | H51C | 108.8° | 109.5° |
| C4 | C5 | H52C | 108.8° | 109.4° |
| C5 | C6 | C7 | 109.2° | 109.4° |
| C6 | C5 | H51C | 108.8° | 109.5° |
| C6 | C5 | H52C | 108.8° | 109.5° |
| C5 | C6 | H61C | 109.6° | 109.5° |
| C5 | C6 | H62C | 109.6° | 109.5° |
| C6 | C7 | C8 | 119.7° | 120.0° |
| C7 | C6 | H61C | 109.6° | 109.5° |
| C7 | C6 | H62C | 109.6° | 109.4° |
| C6 | C7 | H7 | 120.2° | 120.0° |
| C7 | C8 | C9 | 120.5° | 120.0° |
| C8 | C7 | H7 | 120.1° | 120.0° |
| C7 | C8 | H8 | 119.8° | 120.0° |
| C8 | C9 | C10 | 109.3° | 109.5° |
| C9 | C8 | H8 | 119.8° | 120.0° |
| C8 | C9 | H91 | 109.6° | 109.5° |
| C8 | C9 | H92 | 109.6° | 109.5° |
| C9 | C10 | C11 | 112.5° | 109.5° |
| C10 | C9 | H91 | 109.5° | 109.5° |
| C10 | C9 | H92 | 109.5° | 109.4° |
| C9 | C10 | HA1 | 108.5° | 109.5° |
| C9 | C10 | HB2 | 108.5° | 109.4° |
| C10 | C11 | C12 | 112.2° | 109.5° |
| C11 | C10 | HA1 | 108.5° | 109.5° |
| C11 | C10 | HB2 | 108.5° | 109.4° |
| C10 | C11 | HB1 | 108.6° | 109.5° |
| C10 | C11 | HC2 | 108.6° | 109.5° |
| C11 | C12 | C13 | 111.6° | 109.5° |
| C12 | C11 | HB1 | 108.6° | 109.4° |
| C12 | C11 | HC2 | 108.6° | 109.5° |
| C11 | C12 | HC1 | 108.8° | 109.5° |
| C11 | C12 | HD2 | 108.7° | 109.5° |
| C12 | C13 | C14 | 112.0° | 109.5° |
| C13 | C12 | HC1 | 108.8° | 109.5° |
| C13 | C12 | HD2 | 108.8° | 109.5° |
| C12 | C13 | HD1 | 108.6° | 109.5° |
| C12 | C13 | HE2 | 108.6° | 109.4° |
| C14 | C13 | HD1 | 108.6° | 109.5° |
| C14 | C13 | HE2 | 108.6° | 109.5° |
| C13 | C14 | HE1 | 109.5° | 109.4° |
| C13 | C14 | HF2 | 109.5° | 109.4° |
| C13 | C14 | HG3 | 109.5° | 109.4° |
| H201 | C20 | H202 | 110.1° | 109.5° |
| H171 | C17 | H172 | 109.8° | 109.5° |
| H21C | C2 | H22C | 109.7° | 109.4° |
| H31C | C3 | H32C | 109.8° | 109.4° |
| H41C | C4 | H42C | 109.7° | 109.5° |
| H51C | C5 | H52C | 110.1° | 109.5° |
| H61C | C6 | H62C | 109.4° | 109.5° |
| H91 | C9 | H92 | 109.4° | 109.4° |
| HA1 | C10 | HB2 | 110.4° | 109.5° |
| HB1 | C11 | HC2 | 110.4° | 109.5° |
| HC1 | C12 | HD2 | 110.2° | 109.4° |
| HD1 | C13 | HE2 | 110.3° | 109.5° |
| HE1 | C14 | HF2 | 109.5° | 109.5° |
| HE1 | C14 | HG3 | 109.4° | 109.5° |
| HF2 | C14 | HG3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O21 | C20 | C15 | H201 | 120.0° | 119.9° |
| O21 | C20 | C15 | H202 | 120.0° | 120.0° |
| O21 | C20 | C15 | C17 | 63.9° | 55.0° |
| O21 | C20 | C15 | O1 | 177.4° | 65.0° |
| O21 | C20 | H201 | H202 | 119.3° | 120.0° |
| O21 | C20 | C15 | H15 | 56.6° | 175.0° |
| C20 | C15 | C17 | O2 | 124.1° | 55.0° |
| C20 | C15 | C17 | O1 | 118.9° | 120.0° |
| C20 | C15 | C17 | H15 | 120.3° | 119.9° |
| C20 | C15 | O1 | C80 | 97.7° | 90.1° |
| C20 | C15 | O1 | H15 | 120.3° | 120.0° |
| C15 | C20 | O21 | H21 | 180.0° | 179.9° |
| C15 | C20 | H201 | H202 | 119.3° | 120.1° |
| C20 | C15 | C17 | H171 | 115.9° | 65.0° |
| C20 | C15 | C17 | H172 | 4.1° | 175.0° |
| O19 | C80 | O1 | C2 | 178.0° | 180.0° |
| O19 | C80 | O1 | C15 | 13.8° | 0.1° |
| O19 | C80 | C2 | C3 | 20.0° | 0.0° |
| O19 | C80 | C2 | H21C | 140.0° | 120.0° |
| O19 | C80 | C2 | H22C | 100.1° | 120.0° |
| O2 | C17 | C15 | H171 | 120.0° | 120.0° |
| O2 | C17 | C15 | H172 | 120.0° | 120.0° |
| O2 | C17 | C15 | O1 | 117.0° | 65.0° |
| O2 | C17 | C15 | H15 | 3.8° | 175.0° |
| O2 | C17 | H171 | H172 | 119.6° | 120.0° |
| C17 | C15 | O1 | C80 | 143.1° | 150.0° |
| C17 | C15 | O1 | H15 | 120.5° | 120.1° |
| C17 | C15 | C20 | H201 | 56.1° | 175.0° |
| C17 | C15 | C20 | H202 | 176.1° | 65.0° |
| C15 | C17 | H171 | H172 | 119.6° | 120.0° |
| C15 | C17 | O2 | H2 | 180.0° | 180.0° |
| O1 | C80 | C2 | C3 | 162.1° | 180.0° |
| C80 | O1 | C15 | H15 | 22.6° | 29.9° |
| O1 | C80 | C2 | H21C | 42.1° | 60.0° |
| O1 | C80 | C2 | H22C | 77.9° | 59.9° |
| C15 | O1 | C80 | C2 | 168.2° | 180.0° |
| O1 | C15 | C20 | H201 | 62.6° | 54.9° |
| O1 | C15 | C20 | H202 | 57.4° | 175.0° |
| O1 | C15 | C17 | H171 | 3.0° | 175.0° |
| O1 | C15 | C17 | H172 | 123.0° | 55.0° |
| C3 | C2 | C80 | H21C | 120.0° | 120.0° |
| C3 | C2 | C80 | H22C | 120.0° | 120.0° |
| C2 | C3 | C4 | H31C | 120.0° | 120.0° |
| C2 | C3 | C4 | H32C | 120.0° | 120.0° |
| C2 | C3 | C4 | C5 | 163.3° | 180.0° |
| C3 | C2 | H21C | H22C | 119.7° | 120.0° |
| C2 | C3 | H31C | H32C | 119.6° | 120.0° |
| C2 | C3 | C4 | H41C | 76.6° | 60.0° |
| C2 | C3 | C4 | H42C | 43.4° | 60.1° |
| C80 | C2 | C3 | C4 | 110.4° | 180.0° |
| C80 | C2 | H21C | H22C | 119.6° | 120.0° |
| C80 | C2 | C3 | H31C | 9.6° | 60.0° |
| C80 | C2 | C3 | H32C | 129.6° | 60.0° |
| C3 | C4 | C5 | H41C | 120.0° | 120.0° |
| C3 | C4 | C5 | H42C | 120.0° | 119.9° |
| C3 | C4 | C5 | C6 | 151.3° | 180.0° |
| C4 | C3 | C2 | H21C | 9.6° | 60.0° |
| C4 | C3 | C2 | H22C | 129.6° | 60.0° |
| C4 | C3 | H31C | H32C | 119.6° | 120.0° |
| C3 | C4 | H41C | H42C | 119.7° | 120.0° |
| C3 | C4 | C5 | H51C | 88.7° | 60.0° |
| C3 | C4 | C5 | H52C | 31.3° | 60.0° |
| C4 | C5 | C6 | H51C | 120.0° | 120.0° |
| C4 | C5 | C6 | H52C | 120.0° | 120.0° |
| C4 | C5 | C6 | C7 | 141.8° | 180.0° |
| C5 | C4 | C3 | H31C | 43.4° | 59.9° |
| C5 | C4 | C3 | H32C | 76.7° | 60.0° |
| C5 | C4 | H41C | H42C | 119.7° | 120.0° |
| C4 | C5 | H51C | H52C | 119.2° | 120.0° |
| C4 | C5 | C6 | H61C | 98.2° | 60.0° |
| C4 | C5 | C6 | H62C | 21.8° | 60.0° |
| C5 | C6 | C7 | H61C | 120.0° | 120.0° |
| C5 | C6 | C7 | H62C | 120.0° | 120.0° |
| C5 | C6 | C7 | C8 | 124.9° | 126.4° |
| C6 | C5 | C4 | H41C | 31.3° | 60.0° |
| C6 | C5 | C4 | H42C | 88.7° | 60.1° |
| C6 | C5 | H51C | H52C | 119.1° | 120.1° |
| C5 | C6 | H61C | H62C | 120.1° | 120.1° |
| C5 | C6 | C7 | H7 | 55.1° | 53.7° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.9° | 7.5° |
| C7 | C6 | C5 | H51C | 21.7° | 60.0° |
| C7 | C6 | C5 | H52C | 98.2° | 60.0° |
| C7 | C6 | H61C | H62C | 120.1° | 120.0° |
| C6 | C7 | C8 | H8 | 179.1° | 172.4° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 170.5° | 127.7° |
| C8 | C7 | C6 | H61C | 4.9° | 113.6° |
| C8 | C7 | C6 | H62C | 115.1° | 6.4° |
| C7 | C8 | C9 | H91 | 69.5° | 7.6° |
| C7 | C8 | C9 | H92 | 50.5° | 112.4° |
| C8 | C9 | C10 | H91 | 120.0° | 120.1° |
| C8 | C9 | C10 | H92 | 120.0° | 120.0° |
| C8 | C9 | C10 | C11 | 162.2° | 180.0° |
| C9 | C8 | C7 | H7 | 179.1° | 172.4° |
| C8 | C9 | H91 | H92 | 120.1° | 120.0° |
| C8 | C9 | C10 | HA1 | 77.8° | 60.0° |
| C8 | C9 | C10 | HB2 | 42.2° | 60.0° |
| C9 | C10 | C11 | HA1 | 120.0° | 120.0° |
| C9 | C10 | C11 | HB2 | 120.0° | 119.9° |
| C9 | C10 | C11 | C12 | 61.5° | 180.0° |
| C10 | C9 | C8 | H8 | 9.5° | 52.4° |
| C10 | C9 | H91 | H92 | 120.0° | 119.9° |
| C9 | C10 | HA1 | HB2 | 118.8° | 120.0° |
| C9 | C10 | C11 | HB1 | 178.6° | 60.0° |
| C9 | C10 | C11 | HC2 | 58.6° | 60.0° |
| C10 | C11 | C12 | HB1 | 120.0° | 120.0° |
| C10 | C11 | C12 | HC2 | 120.0° | 120.0° |
| C10 | C11 | C12 | C13 | 165.6° | 180.0° |
| C11 | C10 | C9 | H91 | 42.2° | 59.9° |
| C11 | C10 | C9 | H92 | 77.7° | 60.0° |
| C11 | C10 | HA1 | HB2 | 118.7° | 120.0° |
| C10 | C11 | HB1 | HC2 | 118.9° | 120.1° |
| C10 | C11 | C12 | HC1 | 74.3° | 60.0° |
| C10 | C11 | C12 | HD2 | 45.6° | 60.0° |
| C11 | C12 | C13 | HC1 | 120.0° | 120.0° |
| C11 | C12 | C13 | HD2 | 120.0° | 120.1° |
| C11 | C12 | C13 | C14 | 52.2° | 180.0° |
| C12 | C11 | C10 | HA1 | 58.5° | 60.0° |
| C12 | C11 | C10 | HB2 | 178.5° | 60.0° |
| C12 | C11 | HB1 | HC2 | 118.9° | 120.0° |
| C11 | C12 | HC1 | HD2 | 119.1° | 120.0° |
| C11 | C12 | C13 | HD1 | 172.2° | 60.0° |
| C11 | C12 | C13 | HE2 | 67.8° | 60.0° |
| C12 | C13 | C14 | HD1 | 120.0° | 120.0° |
| C12 | C13 | C14 | HE2 | 120.0° | 120.0° |
| C13 | C12 | C11 | HB1 | 45.7° | 60.0° |
| C13 | C12 | C11 | HC2 | 74.4° | 60.0° |
| C13 | C12 | HC1 | HD2 | 119.1° | 120.0° |
| C12 | C13 | HD1 | HE2 | 119.0° | 120.0° |
| C12 | C13 | C14 | HE1 | 180.0° | 180.0° |
| C12 | C13 | C14 | HF2 | 60.0° | 60.0° |
| C12 | C13 | C14 | HG3 | 60.0° | 60.0° |
| C14 | C13 | C12 | HC1 | 67.8° | 60.0° |
| C14 | C13 | C12 | HD2 | 172.2° | 60.0° |
| C14 | C13 | HD1 | HE2 | 118.9° | 120.0° |
| C13 | C14 | HE1 | HF2 | 120.0° | 120.0° |
| C13 | C14 | HE1 | HG3 | 120.0° | 120.0° |
| C13 | C14 | HF2 | HG3 | 120.0° | 119.9° |
| H21 | O21 | C20 | H201 | 60.0° | 60.0° |
| H21 | O21 | C20 | H202 | 60.0° | 60.0° |
| H201 | C20 | C15 | H15 | 176.6° | 65.1° |
| H202 | C20 | C15 | H15 | 63.4° | 55.0° |
| H15 | C15 | C17 | H171 | 123.8° | 55.0° |
| H15 | C15 | C17 | H172 | 116.2° | 65.0° |
| H171 | C17 | O2 | H2 | 60.0° | 60.0° |
| H172 | C17 | O2 | H2 | 60.0° | 60.0° |
| H21C | C2 | C3 | H31C | 129.6° | 60.0° |
| H21C | C2 | C3 | H32C | 110.4° | 180.0° |
| H22C | C2 | C3 | H31C | 110.4° | 180.0° |
| H22C | C2 | C3 | H32C | 9.6° | 60.0° |
| H31C | C3 | C4 | H41C | 163.4° | 179.9° |
| H31C | C3 | C4 | H42C | 76.6° | 60.0° |
| H32C | C3 | C4 | H41C | 43.4° | 60.0° |
| H32C | C3 | C4 | H42C | 163.4° | 179.9° |
| H41C | C4 | C5 | H51C | 151.4° | 180.0° |
| H41C | C4 | C5 | H52C | 88.7° | 60.0° |
| H42C | C4 | C5 | H51C | 31.3° | 59.9° |
| H42C | C4 | C5 | H52C | 151.3° | 180.0° |
| H51C | C5 | C6 | H61C | 141.7° | 180.0° |
| H51C | C5 | C6 | H62C | 98.3° | 59.9° |
| H52C | C5 | C6 | H61C | 21.8° | 59.9° |
| H52C | C5 | C6 | H62C | 141.8° | 180.0° |
| H61C | C6 | C7 | H7 | 175.1° | 66.3° |
| H62C | C6 | C7 | H7 | 64.9° | 173.7° |
| H7 | C7 | C8 | H8 | 0.9° | 7.6° |
| H8 | C8 | C9 | H91 | 110.5° | 172.4° |
| H8 | C8 | C9 | H92 | 129.5° | 67.6° |
| H91 | C9 | C10 | HA1 | 162.2° | 180.0° |
| H91 | C9 | C10 | HB2 | 77.8° | 60.0° |
| H92 | C9 | C10 | HA1 | 42.3° | 60.0° |
| H92 | C9 | C10 | HB2 | 162.3° | 179.9° |
| HA1 | C10 | C11 | HB1 | 61.4° | 180.0° |
| HA1 | C10 | C11 | HC2 | 178.6° | 60.0° |
| HB2 | C10 | C11 | HB1 | 58.5° | 59.9° |
| HB2 | C10 | C11 | HC2 | 61.5° | 180.0° |
| HB1 | C11 | C12 | HC1 | 165.7° | 180.0° |
| HB1 | C11 | C12 | HD2 | 74.3° | 60.0° |
| HC2 | C11 | C12 | HC1 | 45.7° | 60.0° |
| HC2 | C11 | C12 | HD2 | 165.6° | 180.0° |
| HC1 | C12 | C13 | HD1 | 52.2° | 180.0° |
| HC1 | C12 | C13 | HE2 | 172.2° | 60.0° |
| HD2 | C12 | C13 | HD1 | 67.8° | 60.0° |
| HD2 | C12 | C13 | HE2 | 52.2° | 179.9° |
| HD1 | C13 | C14 | HE1 | 60.0° | 60.0° |
| HD1 | C13 | C14 | HF2 | 180.0° | 60.0° |
| HD1 | C13 | C14 | HG3 | 60.0° | 180.0° |
| HE2 | C13 | C14 | HE1 | 60.0° | 60.0° |
| HE2 | C13 | C14 | HF2 | 60.0° | 179.9° |
| HE2 | C13 | C14 | HG3 | 180.0° | 60.0° |
| HE1 | C14 | HF2 | HG3 | 120.0° | 120.1° |
