077
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C3 | sing | 1.38Å | 1.42Å | Aromatic |
| C1 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C6 | C8 | sing | 1.48Å | 1.51Å | Aromatic |
| C8 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C14 | doub | 1.39Å | 1.41Å | Aromatic |
| O1 | C20 | sing | 1.43Å | 1.44Å | |
| C10 | C60 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C13 | doub | 1.38Å | 1.42Å | Aromatic |
| C11 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C20 | sing | 1.53Å | 1.56Å | |
| C12 | C16 | sing | 1.53Å | 1.52Å | |
| C20 | C17 | sing | 1.53Å | 1.52Å | |
| C13 | C60 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C16 | sing | 1.51Å | 1.48Å | |
| C17 | C18 | sing | 1.51Å | 1.51Å | |
| C18 | O3 | doub | 1.21Å | 1.22Å | |
| C18 | O4 | sing | 1.34Å | 1.24Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| O1 | HA | sing | 0.97Å | 0.95Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C60 | H60 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| O4 | HB | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C1 | C4 | 121.2° | 120.1° |
| C1 | C3 | C6 | 121.6° | 119.9° |
| C3 | C1 | H1 | 119.4° | 120.0° |
| C1 | C3 | H3 | 119.2° | 120.1° |
| C1 | C4 | C5 | 117.8° | 120.2° |
| C4 | C1 | H1 | 119.4° | 119.9° |
| C1 | C4 | H4 | 121.1° | 119.9° |
| C5 | C2 | C6 | 121.8° | 119.9° |
| C2 | C5 | C4 | 120.4° | 120.1° |
| C5 | C2 | H2 | 119.1° | 120.1° |
| C2 | C5 | H5 | 119.8° | 119.9° |
| C2 | C6 | C3 | 117.1° | 119.8° |
| C2 | C6 | C8 | 118.7° | 120.1° |
| C6 | C2 | H2 | 119.1° | 120.0° |
| C3 | C6 | C8 | 124.1° | 120.1° |
| C6 | C3 | H3 | 119.2° | 120.1° |
| C5 | C4 | H4 | 121.1° | 119.9° |
| C4 | C5 | H5 | 119.8° | 119.9° |
| C6 | C8 | C10 | 122.8° | 120.1° |
| C6 | C8 | C14 | 118.7° | 120.1° |
| C10 | C8 | C14 | 118.2° | 119.8° |
| C8 | C10 | C60 | 122.9° | 119.9° |
| C8 | C10 | H10 | 118.5° | 120.0° |
| C8 | C14 | C11 | 119.6° | 119.9° |
| C8 | C14 | H14 | 120.2° | 120.1° |
| O1 | C20 | C12 | 106.5° | 109.4° |
| O1 | C20 | C17 | 111.2° | 109.5° |
| C20 | O1 | HA | 109.5° | 114.0° |
| O1 | C20 | H20 | 112.8° | 109.5° |
| C10 | C60 | C13 | 119.1° | 120.1° |
| C60 | C10 | H10 | 118.5° | 120.1° |
| C10 | C60 | H60 | 120.5° | 119.9° |
| C13 | C11 | C14 | 121.3° | 120.0° |
| C11 | C13 | C60 | 118.8° | 120.3° |
| C11 | C13 | C16 | 118.8° | 119.8° |
| C13 | C11 | H11 | 119.4° | 120.0° |
| C11 | C14 | H14 | 120.2° | 120.0° |
| C14 | C11 | H11 | 119.4° | 120.0° |
| C20 | C12 | C16 | 108.4° | 109.5° |
| C12 | C20 | C17 | 115.9° | 109.5° |
| C12 | C20 | H20 | 107.7° | 109.5° |
| C20 | C12 | H121 | 109.8° | 109.4° |
| C20 | C12 | H122 | 110.1° | 109.5° |
| C12 | C16 | C13 | 115.9° | 109.4° |
| C16 | C12 | H121 | 109.8° | 109.5° |
| C16 | C12 | H122 | 110.1° | 109.5° |
| C12 | C16 | H161 | 107.4° | 109.5° |
| C12 | C16 | H162 | 105.9° | 109.5° |
| C20 | C17 | C18 | 109.9° | 109.5° |
| C17 | C20 | H20 | 102.7° | 109.5° |
| C20 | C17 | H171 | 109.3° | 109.5° |
| C20 | C17 | H172 | 109.3° | 109.5° |
| C60 | C13 | C16 | 122.4° | 119.9° |
| C13 | C60 | H60 | 120.4° | 119.9° |
| C13 | C16 | H161 | 107.4° | 109.4° |
| C13 | C16 | H162 | 105.9° | 109.4° |
| C17 | C18 | O3 | 115.6° | 120.0° |
| C17 | C18 | O4 | 117.5° | 120.0° |
| C18 | C17 | H171 | 109.3° | 109.4° |
| C18 | C17 | H172 | 109.2° | 109.4° |
| O3 | C18 | O4 | 126.9° | 120.0° |
| C18 | O4 | HB | 109.5° | 117.0° |
| H121 | C12 | H122 | 108.7° | 109.5° |
| H161 | C16 | H162 | 114.6° | 109.5° |
| H171 | C17 | H172 | 109.8° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C1 | C4 | H1 | 180.0° | 179.7° |
| C1 | C3 | C6 | C2 | 0.2° | 0.0° |
| C1 | C3 | C6 | H3 | 180.0° | 179.9° |
| C3 | C1 | C4 | C5 | 0.2° | 0.0° |
| C1 | C3 | C6 | C8 | 179.7° | 180.0° |
| C3 | C1 | C4 | H4 | 179.9° | 180.0° |
| C1 | C4 | C5 | C2 | 0.2° | 0.0° |
| C4 | C1 | C3 | C6 | 0.0° | 0.0° |
| C1 | C4 | C5 | H4 | 180.0° | 180.0° |
| C4 | C1 | C3 | H3 | 180.0° | 180.0° |
| C1 | C4 | C5 | H5 | 179.9° | 180.0° |
| C5 | C2 | C6 | H2 | 180.0° | 180.0° |
| C5 | C2 | C6 | C3 | 0.2° | 0.0° |
| C2 | C5 | C4 | H5 | 180.0° | 180.0° |
| C5 | C2 | C6 | C8 | 179.8° | 180.0° |
| C2 | C5 | C4 | H4 | 179.9° | 180.0° |
| C2 | C6 | C3 | C8 | 179.5° | 180.0° |
| C6 | C2 | C5 | C4 | 0.0° | 0.1° |
| C2 | C6 | C8 | C10 | 157.7° | NaN° |
| C2 | C6 | C8 | C14 | 16.0° | 0.3° |
| C2 | C6 | C3 | H3 | 179.8° | 180.0° |
| C6 | C2 | C5 | H5 | 179.9° | 180.0° |
| C3 | C6 | C8 | C10 | 21.9° | 0.0° |
| C3 | C6 | C8 | C14 | 164.5° | 179.7° |
| C6 | C3 | C1 | H1 | 180.0° | 179.7° |
| C3 | C6 | C2 | H2 | 179.8° | 180.0° |
| C5 | C4 | C1 | H1 | 179.8° | 179.7° |
| C4 | C5 | C2 | H2 | 180.0° | 180.0° |
| C6 | C8 | C10 | C14 | 173.7° | 179.7° |
| C6 | C8 | C10 | C60 | 175.6° | 180.0° |
| C6 | C8 | C14 | C11 | 176.5° | 180.0° |
| C8 | C6 | C3 | H3 | 0.3° | 0.0° |
| C8 | C6 | C2 | H2 | 0.2° | 0.0° |
| C6 | C8 | C10 | H10 | 4.4° | 0.1° |
| C6 | C8 | C14 | H14 | 3.6° | 0.0° |
| C8 | C10 | C60 | H10 | 180.0° | 179.9° |
| C10 | C8 | C14 | C11 | 2.5° | 0.3° |
| C8 | C10 | C60 | C13 | 0.4° | 0.0° |
| C10 | C8 | C14 | H14 | 177.5° | 179.7° |
| C8 | C10 | C60 | H60 | 179.6° | 179.9° |
| C14 | C8 | C10 | C60 | 1.9° | 0.3° |
| C8 | C14 | C11 | C13 | 1.6° | 0.0° |
| C8 | C14 | C11 | H14 | 180.0° | 180.0° |
| C14 | C8 | C10 | H10 | 178.1° | 179.8° |
| C8 | C14 | C11 | H11 | 178.4° | 179.7° |
| O1 | C20 | C12 | C17 | 124.4° | 120.0° |
| O1 | C20 | C12 | H20 | 121.3° | 120.0° |
| O1 | C20 | C12 | C16 | 79.5° | 65.0° |
| O1 | C20 | C17 | H20 | 120.9° | 120.0° |
| O1 | C20 | C17 | C18 | 174.1° | 65.0° |
| O1 | C20 | C12 | H121 | 40.4° | 55.0° |
| O1 | C20 | C12 | H122 | 160.0° | 175.0° |
| O1 | C20 | C17 | H171 | 54.1° | 175.0° |
| O1 | C20 | C17 | H172 | 66.1° | 55.0° |
| C10 | C60 | C13 | C11 | 0.6° | 0.3° |
| C10 | C60 | C13 | H60 | 180.0° | 179.9° |
| C10 | C60 | C13 | C16 | 179.6° | 180.0° |
| C13 | C11 | C14 | H11 | 180.0° | 179.6° |
| C11 | C13 | C16 | C12 | 166.5° | 90.0° |
| C11 | C13 | C60 | C16 | 179.9° | 179.7° |
| C13 | C11 | C14 | H14 | 178.4° | 180.0° |
| C11 | C13 | C60 | H60 | 179.4° | 179.7° |
| C11 | C13 | C16 | H161 | 46.6° | 29.9° |
| C11 | C13 | C16 | H162 | 76.4° | 150.0° |
| C14 | C11 | C13 | C60 | 0.1° | 0.3° |
| C14 | C11 | C13 | C16 | 179.8° | 180.0° |
| C20 | C12 | C16 | H121 | 120.0° | 119.9° |
| C20 | C12 | C16 | H122 | 120.4° | 120.0° |
| C12 | C20 | C17 | H20 | 117.2° | 120.0° |
| C20 | C12 | C16 | C13 | 167.3° | 180.0° |
| C12 | C20 | C17 | C18 | 52.2° | 175.0° |
| C12 | C20 | O1 | HA | 22.7° | 60.0° |
| C20 | C12 | H121 | H122 | 120.4° | 120.0° |
| C20 | C12 | C16 | H161 | 47.3° | 60.1° |
| C20 | C12 | C16 | H162 | 75.6° | 60.0° |
| C12 | C20 | C17 | H171 | 67.8° | 55.0° |
| C12 | C20 | C17 | H172 | 172.0° | 65.0° |
| C16 | C12 | C20 | C17 | 156.1° | 175.0° |
| C12 | C16 | C13 | C60 | 13.6° | 90.3° |
| C12 | C16 | C13 | H161 | 120.0° | 120.0° |
| C12 | C16 | C13 | H162 | 117.1° | 120.0° |
| C16 | C12 | C20 | H20 | 41.7° | 55.0° |
| C16 | C12 | H121 | H122 | 120.5° | 120.0° |
| C12 | C16 | H161 | H162 | 117.3° | 120.1° |
| C20 | C17 | C18 | H171 | 120.0° | 120.1° |
| C20 | C17 | C18 | H172 | 119.8° | 120.0° |
| C20 | C17 | C18 | O3 | 111.8° | 0.0° |
| C20 | C17 | C18 | O4 | 67.4° | 180.0° |
| C17 | C20 | O1 | HA | 150.0° | 60.0° |
| C17 | C20 | C12 | H121 | 83.9° | 65.0° |
| C17 | C20 | C12 | H122 | 35.6° | 55.0° |
| C20 | C17 | H171 | H172 | 119.8° | 120.0° |
| C13 | C60 | C10 | H10 | 179.6° | 179.9° |
| C60 | C13 | C11 | H11 | 179.9° | 180.0° |
| C60 | C13 | C16 | H161 | 133.5° | 149.7° |
| C60 | C13 | C16 | H162 | 103.5° | 29.7° |
| C16 | C13 | C60 | H60 | 0.5° | 0.1° |
| C16 | C13 | C11 | H11 | 0.2° | 0.4° |
| C13 | C16 | C12 | H121 | 72.7° | 60.0° |
| C13 | C16 | C12 | H122 | 46.8° | 60.0° |
| C13 | C16 | H161 | H162 | 117.4° | 120.0° |
| C17 | C18 | O3 | O4 | 179.1° | 180.0° |
| C18 | C17 | C20 | H20 | 65.0° | 55.0° |
| C18 | C17 | H171 | H172 | 119.8° | 119.9° |
| C17 | C18 | O4 | HB | 179.0° | 180.0° |
| O3 | C18 | C17 | H171 | 8.2° | 120.0° |
| O3 | C18 | C17 | H172 | 128.4° | 120.1° |
| O3 | C18 | O4 | HB | 0.0° | 0.0° |
| O4 | C18 | C17 | H171 | 172.7° | 59.9° |
| O4 | C18 | C17 | H172 | 52.5° | 60.0° |
| H1 | C1 | C3 | H3 | 0.0° | 0.3° |
| H1 | C1 | C4 | H4 | 0.2° | 0.3° |
| H4 | C4 | C5 | H5 | 0.1° | 0.0° |
| H2 | C2 | C5 | H5 | 0.1° | 0.0° |
| H10 | C10 | C60 | H60 | 0.4° | 0.0° |
| H14 | C14 | C11 | H11 | 1.6° | 0.3° |
| HA | O1 | C20 | H20 | 95.3° | 180.0° |
| H20 | C20 | C12 | H121 | 161.7° | 174.9° |
| H20 | C20 | C12 | H122 | 78.7° | 65.0° |
| H20 | C20 | C17 | H171 | 175.0° | 65.0° |
| H20 | C20 | C17 | H172 | 54.8° | 175.0° |
| H121 | C12 | C16 | H161 | 167.3° | NaN° |
| H121 | C12 | C16 | H162 | 44.4° | 59.9° |
| H122 | C12 | C16 | H161 | 73.2° | 59.9° |
| H122 | C12 | C16 | H162 | 163.9° | 180.0° |
