ECS
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C10 | sing | 1.41Å | 1.47Å | Aromatic |
C1 | C2 | doub | 1.40Å | 1.43Å | Aromatic |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C10 | C5 | doub | 1.41Å | 1.49Å | Aromatic |
C10 | C9 | sing | 1.53Å | 1.57Å | |
C11 | C12 | sing | 1.54Å | 1.56Å | |
C11 | C9 | sing | 1.55Å | 1.58Å | |
C11 | H111 | sing | 1.10Å | 1.11Å | |
C11 | H112 | sing | 1.10Å | 1.11Å | |
C12 | C13 | sing | 1.53Å | 1.55Å | |
C12 | H121 | sing | 1.10Å | 1.12Å | |
C12 | H122 | sing | 1.10Å | 1.11Å | |
C13 | C14 | sing | 1.54Å | 1.61Å | |
C13 | C17 | sing | 1.54Å | 1.56Å | |
C13 | C18 | sing | 1.55Å | 1.60Å | |
C14 | C15 | sing | 1.53Å | 1.53Å | |
C14 | C8 | sing | 1.53Å | 1.60Å | |
C14 | H14 | sing | 1.10Å | 1.12Å | |
C15 | C16 | sing | 1.54Å | 1.57Å | |
C15 | H151 | sing | 1.10Å | 1.12Å | |
C15 | H152 | sing | 1.10Å | 1.11Å | |
C16 | C17 | sing | 1.54Å | 1.57Å | |
C16 | H161 | sing | 1.10Å | 1.12Å | |
C16 | H162 | sing | 1.10Å | 1.11Å | |
C17 | O17 | sing | 1.41Å | 1.46Å | |
C17 | H17 | sing | 1.10Å | 1.12Å | |
C18 | H181 | sing | 1.09Å | 1.11Å | |
C18 | H182 | sing | 1.09Å | 1.11Å | |
C18 | H183 | sing | 1.09Å | 1.12Å | |
C2 | C3 | sing | 1.39Å | 1.44Å | Aromatic |
C2 | O2 | sing | 1.36Å | 1.37Å | |
C3 | C4 | doub | 1.39Å | 1.44Å | Aromatic |
C3 | O3 | sing | 1.36Å | 1.37Å | |
C4 | C5 | sing | 1.41Å | 1.45Å | Aromatic |
C4 | H4 | sing | 1.09Å | 1.10Å | |
C5 | C6 | sing | 1.51Å | 1.55Å | |
C6 | C7 | sing | 1.53Å | 1.57Å | |
C6 | H6C1 | sing | 1.10Å | 1.11Å | |
C6 | H6C2 | sing | 1.10Å | 1.12Å | |
C7 | H7C2 | sing | 1.10Å | 1.12Å | |
C7 | C8 | sing | 1.53Å | 1.55Å | |
C7 | H7C1 | sing | 1.10Å | 1.12Å | |
C8 | C9 | sing | 1.56Å | 1.61Å | |
C8 | H8 | sing | 1.10Å | 1.12Å | |
C9 | H9 | sing | 1.10Å | 1.12Å | |
O17 | HA | sing | 0.97Å | 0.95Å | |
O3 | H3 | sing | 0.97Å | 0.95Å | |
O2 | H2 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C10 | C1 | C2 | 121.4° | 121.3° |
C10 | C1 | H1 | 119.3° | 120.8° |
C1 | C10 | C5 | 118.1° | 118.2° |
C1 | C10 | C9 | 122.2° | 121.2° |
C2 | C1 | H1 | 119.3° | 117.9° |
C1 | C2 | C3 | 119.9° | 120.1° |
C1 | C2 | O2 | 119.4° | 119.4° |
C5 | C10 | C9 | 119.7° | 120.5° |
C10 | C5 | C4 | 119.1° | 119.9° |
C10 | C5 | C6 | 121.3° | 122.4° |
C10 | C9 | C11 | 112.5° | 115.0° |
C10 | C9 | C8 | 111.0° | 111.2° |
C10 | C9 | H9 | 108.4° | 104.9° |
C12 | C11 | C9 | 114.4° | 113.6° |
C12 | C11 | H111 | 110.4° | 109.9° |
C12 | C11 | H112 | 110.4° | 106.9° |
C11 | C12 | C13 | 111.3° | 111.8° |
C11 | C12 | H121 | 111.6° | 108.3° |
C11 | C12 | H122 | 111.5° | 109.6° |
C9 | C11 | H111 | 110.4° | 109.8° |
C9 | C11 | H112 | 110.4° | 110.2° |
C11 | C9 | C8 | 108.0° | 111.2° |
C11 | C9 | H9 | 108.4° | 106.3° |
H111 | C11 | H112 | 99.9° | 106.1° |
C13 | C12 | H121 | 111.5° | 109.9° |
C13 | C12 | H122 | 111.6° | 110.7° |
C12 | C13 | C14 | 108.1° | 108.1° |
C12 | C13 | C17 | 115.6° | 114.9° |
C12 | C13 | C18 | 109.6° | 109.1° |
H121 | C12 | H122 | 98.8° | 106.3° |
C14 | C13 | C17 | 100.0° | 99.3° |
C14 | C13 | C18 | 115.1° | 114.6° |
C13 | C14 | C15 | 100.6° | 103.5° |
C13 | C14 | C8 | 112.2° | 112.2° |
C13 | C14 | H14 | 107.1° | 108.5° |
C17 | C13 | C18 | 108.4° | 110.6° |
C13 | C17 | C16 | 106.0° | 104.0° |
C13 | C17 | O17 | 115.9° | 114.3° |
C13 | C17 | H17 | 108.5° | 110.2° |
C13 | C18 | H181 | 109.6° | 110.6° |
C13 | C18 | H182 | 112.2° | 110.5° |
C13 | C18 | H183 | 112.2° | 110.6° |
C15 | C14 | C8 | 121.9° | 119.3° |
C15 | C14 | H14 | 107.1° | 106.0° |
C14 | C15 | C16 | 101.7° | 104.0° |
C14 | C15 | H151 | 115.2° | 112.0° |
C14 | C15 | H152 | 115.2° | 111.6° |
C8 | C14 | H14 | 107.1° | 106.9° |
C14 | C8 | C7 | 112.5° | 112.6° |
C14 | C8 | C9 | 108.6° | 108.6° |
C14 | C8 | H8 | 108.9° | 109.6° |
C16 | C15 | H151 | 115.2° | 111.2° |
C16 | C15 | H152 | 115.2° | 110.5° |
C15 | C16 | C17 | 105.4° | 106.2° |
C15 | C16 | H161 | 113.7° | 110.7° |
C15 | C16 | H162 | 113.7° | 110.8° |
H151 | C15 | H152 | 95.3° | 107.6° |
C17 | C16 | H161 | 113.7° | 112.4° |
C17 | C16 | H162 | 113.7° | 110.0° |
C16 | C17 | O17 | 109.2° | 112.4° |
C16 | C17 | H17 | 108.5° | 108.8° |
H161 | C16 | H162 | 96.7° | 106.7° |
O17 | C17 | H17 | 108.5° | 107.1° |
C17 | O17 | HA | 115.9° | 107.2° |
H181 | C18 | H182 | 112.1° | 108.4° |
H181 | C18 | H183 | 112.2° | 108.3° |
H182 | C18 | H183 | 98.2° | 108.4° |
C3 | C2 | O2 | 120.6° | 120.5° |
C2 | C3 | C4 | 120.8° | 119.6° |
C2 | C3 | O3 | 119.3° | 120.7° |
C2 | O2 | H2 | 119.4° | 110.2° |
C4 | C3 | O3 | 120.0° | 119.6° |
C3 | C4 | C5 | 120.7° | 120.8° |
C3 | C4 | H4 | 119.7° | 119.3° |
C3 | O3 | H3 | 119.3° | 110.3° |
C5 | C4 | H4 | 119.7° | 119.8° |
C4 | C5 | C6 | 119.6° | 117.7° |
C5 | C6 | C7 | 116.0° | 114.0° |
C5 | C6 | H6C1 | 109.9° | 107.8° |
C5 | C6 | H6C2 | 109.8° | 109.8° |
C7 | C6 | H6C1 | 109.8° | 109.0° |
C7 | C6 | H6C2 | 109.8° | 108.6° |
C6 | C7 | H7C2 | 110.6° | 109.9° |
C6 | C7 | C8 | 113.9° | 109.8° |
C6 | C7 | H7C1 | 110.6° | 108.8° |
H6C1 | C6 | H6C2 | 100.4° | 107.4° |
H7C2 | C7 | C8 | 110.6° | 110.1° |
H7C2 | C7 | H7C1 | 99.7° | 106.9° |
C8 | C7 | H7C1 | 110.6° | 111.3° |
C7 | C8 | C9 | 109.1° | 108.9° |
C7 | C8 | H8 | 108.9° | 107.4° |
C9 | C8 | H8 | 108.9° | 109.6° |
C8 | C9 | H9 | 108.4° | 107.6° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C10 | C1 | C2 | H1 | 180.0° | 179.6° |
C1 | C10 | C5 | C9 | 179.6° | 175.8° |
C1 | C10 | C9 | C11 | 30.4° | 33.0° |
C10 | C1 | C2 | C3 | 0.5° | 0.7° |
C10 | C1 | C2 | O2 | 179.7° | 179.6° |
C1 | C10 | C5 | C4 | 0.3° | 2.6° |
C1 | C10 | C5 | C6 | 179.9° | 179.9° |
C1 | C10 | C9 | C8 | 151.5° | 160.7° |
C1 | C10 | C9 | H9 | 89.5° | 83.3° |
C2 | C1 | C10 | C5 | 0.5° | 2.2° |
C2 | C1 | C10 | C9 | 179.9° | 178.0° |
C1 | C2 | C3 | O2 | 179.8° | 179.7° |
C1 | C2 | C3 | C4 | 0.4° | 0.4° |
C1 | C2 | C3 | O3 | 179.9° | 179.8° |
C1 | C2 | O2 | H2 | 180.0° | 23.3° |
H1 | C1 | C10 | C5 | 179.6° | 177.4° |
H1 | C1 | C10 | C9 | 0.1° | 1.6° |
H1 | C1 | C2 | C3 | 179.5° | 178.9° |
H1 | C1 | C2 | O2 | 0.3° | 0.8° |
C5 | C10 | C9 | C11 | 150.0° | 151.3° |
C10 | C5 | C4 | C3 | 0.3° | 1.5° |
C10 | C5 | C4 | C6 | 179.6° | 177.7° |
C10 | C5 | C4 | H4 | 179.7° | 178.7° |
C10 | C5 | C6 | C7 | 0.4° | 14.7° |
C10 | C5 | C6 | H6C1 | 125.6° | 106.5° |
C10 | C5 | C6 | H6C2 | 124.9° | 136.8° |
C5 | C10 | C9 | C8 | 28.9° | 23.6° |
C5 | C10 | C9 | H9 | 90.1° | 92.4° |
C10 | C9 | C11 | C12 | 179.8° | 178.0° |
C10 | C9 | C11 | C8 | 122.8° | 127.6° |
C10 | C9 | C11 | H9 | 119.9° | 115.6° |
C10 | C9 | C11 | H111 | 54.6° | 54.4° |
C10 | C9 | C11 | H112 | 54.9° | 62.2° |
C10 | C9 | C8 | C14 | 179.9° | 176.6° |
C9 | C10 | C5 | C4 | 180.0° | 178.4° |
C9 | C10 | C5 | C6 | 0.4° | 4.0° |
C10 | C9 | C8 | C7 | 57.2° | 53.6° |
C10 | C9 | C8 | H9 | 119.0° | 114.3° |
C10 | C9 | C8 | H8 | 61.5° | 63.7° |
C12 | C11 | C9 | H111 | 125.2° | 123.6° |
C12 | C11 | C9 | H112 | 125.3° | 119.9° |
C12 | C11 | H111 | H112 | 116.3° | 115.2° |
C11 | C12 | C13 | H121 | 125.3° | 120.3° |
C11 | C12 | C13 | H122 | 125.2° | 122.6° |
C11 | C12 | H121 | H122 | 117.4° | 117.7° |
C11 | C12 | C13 | C14 | 55.7° | 55.7° |
C11 | C12 | C13 | C17 | 166.7° | 165.6° |
C11 | C12 | C13 | C18 | 70.5° | 69.6° |
C12 | C11 | C9 | C8 | 57.0° | 50.3° |
C12 | C11 | C9 | H9 | 60.3° | 66.5° |
C9 | C11 | H111 | H112 | 116.2° | 119.1° |
C9 | C11 | C12 | C13 | 58.1° | 51.8° |
C9 | C11 | C12 | H121 | 176.7° | 69.4° |
C9 | C11 | C12 | H122 | 67.2° | 175.0° |
C11 | C9 | C8 | C14 | 56.1° | 53.7° |
C11 | C9 | C8 | C7 | 179.1° | 176.7° |
C11 | C9 | C8 | H9 | 117.3° | 116.0° |
C11 | C9 | C8 | H8 | 62.3° | 66.0° |
H111 | C11 | C12 | C13 | 67.2° | 71.6° |
H111 | C11 | C12 | H121 | 58.1° | 167.1° |
H111 | C11 | C12 | H122 | 167.5° | 51.6° |
H111 | C11 | C9 | C8 | 68.3° | 73.2° |
H111 | C11 | C9 | H9 | 174.4° | 170.0° |
H112 | C11 | C12 | C13 | 176.7° | 173.6° |
H112 | C11 | C12 | H121 | 51.4° | 52.4° |
H112 | C11 | C12 | H122 | 58.0° | 63.2° |
H112 | C11 | C9 | C8 | 177.8° | 170.2° |
H112 | C11 | C9 | H9 | 64.9° | 53.4° |
C13 | C12 | H121 | H122 | 117.5° | 119.9° |
C12 | C13 | C14 | C17 | 121.3° | 120.2° |
C12 | C13 | C14 | C18 | 122.9° | 122.0° |
C12 | C13 | C17 | C18 | 123.5° | 124.1° |
C12 | C13 | C14 | C15 | 170.1° | 167.7° |
C12 | C13 | C14 | C8 | 58.9° | 62.4° |
C12 | C13 | C14 | H14 | 58.3° | 55.4° |
C12 | C13 | C17 | C16 | 145.5° | 156.9° |
C12 | C13 | C17 | O17 | 93.2° | 80.2° |
C12 | C13 | C17 | H17 | 29.1° | 40.4° |
C12 | C13 | C18 | H181 | 180.0° | 109.1° |
C12 | C13 | C18 | H182 | 54.7° | 10.9° |
C12 | C13 | C18 | H183 | 54.7° | 130.9° |
H121 | C12 | C13 | C14 | 179.0° | 64.6° |
H121 | C12 | C13 | C17 | 68.0° | 45.3° |
H121 | C12 | C13 | C18 | 54.8° | 170.1° |
H122 | C12 | C13 | C14 | 69.6° | 178.3° |
H122 | C12 | C13 | C17 | 41.5° | 71.9° |
H122 | C12 | C13 | C18 | 164.3° | 53.0° |
C14 | C13 | C17 | C18 | 120.8° | 120.8° |
C13 | C14 | C15 | C8 | 124.6° | 125.5° |
C13 | C14 | C15 | H14 | 111.8° | 114.1° |
C13 | C14 | C8 | H14 | 117.2° | 118.8° |
C13 | C14 | C15 | C16 | 48.4° | 34.8° |
C13 | C14 | C15 | H151 | 173.6° | 155.0° |
C13 | C14 | C15 | H152 | 76.9° | 84.3° |
C14 | C13 | C17 | C16 | 29.8° | 41.8° |
C14 | C13 | C17 | O17 | 151.1° | 164.7° |
C14 | C13 | C17 | H17 | 86.6° | 74.7° |
C14 | C13 | C18 | H181 | 57.9° | 129.4° |
C14 | C13 | C18 | H182 | 67.3° | 110.6° |
C14 | C13 | C18 | H183 | 176.8° | 9.5° |
C13 | C14 | C8 | C7 | 179.3° | 177.8° |
C13 | C14 | C8 | C9 | 59.9° | 61.5° |
C13 | C14 | C8 | H8 | 58.5° | 58.3° |
C17 | C13 | C14 | C15 | 48.8° | 47.5° |
C17 | C13 | C14 | C8 | 179.8° | 177.4° |
C17 | C13 | C14 | H14 | 63.0° | 64.7° |
C13 | C17 | C16 | C15 | 1.1° | 21.4° |
C13 | C17 | C16 | O17 | 125.5° | 124.1° |
C13 | C17 | C16 | H17 | 116.4° | 117.4° |
C13 | C17 | C16 | H161 | 124.2° | 99.8° |
C13 | C17 | C16 | H162 | 126.3° | 141.4° |
C13 | C17 | O17 | H17 | 122.4° | 122.3° |
C17 | C13 | C18 | H181 | 53.0° | 18.2° |
C17 | C13 | C18 | H182 | 178.3° | 138.2° |
C17 | C13 | C18 | H183 | 72.3° | 101.8° |
C13 | C17 | O17 | HA | 180.0° | 144.6° |
C18 | C13 | C14 | C15 | 67.1° | 70.4° |
C18 | C13 | C14 | C8 | 64.0° | 59.6° |
C18 | C13 | C14 | H14 | 178.9° | 177.4° |
C18 | C13 | C17 | C16 | 91.0° | 79.1° |
C18 | C13 | C17 | O17 | 30.2° | 43.9° |
C18 | C13 | C17 | H17 | 152.6° | 164.4° |
C13 | C18 | H181 | H182 | 125.3° | 121.3° |
C13 | C18 | H181 | H183 | 125.3° | 121.3° |
C13 | C18 | H182 | H183 | 118.1° | 121.3° |
C15 | C14 | C8 | H14 | 123.6° | 120.0° |
C14 | C15 | C16 | H151 | 125.3° | 120.7° |
C14 | C15 | C16 | H152 | 125.3° | 119.8° |
C14 | C15 | H151 | H152 | 121.0° | 123.0° |
C14 | C15 | C16 | C17 | 29.9° | 8.1° |
C14 | C15 | C16 | H161 | 155.1° | 130.4° |
C14 | C15 | C16 | H162 | 95.4° | 111.4° |
C15 | C14 | C8 | C7 | 60.1° | 56.6° |
C15 | C14 | C8 | C9 | 179.1° | 177.4° |
C15 | C14 | C8 | H8 | 60.6° | 62.9° |
C8 | C14 | C15 | C16 | 173.0° | 160.2° |
C8 | C14 | C15 | H151 | 61.7° | 79.6° |
C8 | C14 | C15 | H152 | 47.8° | 41.2° |
C14 | C8 | C7 | C6 | 179.5° | 174.2° |
C14 | C8 | C7 | H7C2 | 54.3° | 64.7° |
C14 | C8 | C7 | C9 | 120.6° | 120.6° |
C14 | C8 | C7 | H8 | 120.7° | 120.7° |
C14 | C8 | C7 | H7C1 | 55.2° | 53.7° |
C14 | C8 | C9 | H8 | 118.4° | 119.7° |
C14 | C8 | C9 | H9 | 61.2° | 62.3° |
H14 | C14 | C15 | C16 | 63.4° | 79.3° |
H14 | C14 | C15 | H151 | 61.9° | 40.9° |
H14 | C14 | C15 | H152 | 171.4° | 161.6° |
H14 | C14 | C8 | C7 | 63.5° | 63.4° |
H14 | C14 | C8 | C9 | 57.3° | 57.4° |
H14 | C14 | C8 | H8 | 175.7° | 177.1° |
C16 | C15 | H151 | H152 | 121.1° | 121.1° |
C15 | C16 | C17 | H161 | 125.3° | 121.2° |
C15 | C16 | C17 | H162 | 125.3° | 120.0° |
C15 | C16 | H161 | H162 | 119.6° | 120.7° |
C15 | C16 | C17 | O17 | 126.6° | 145.6° |
C15 | C16 | C17 | H17 | 115.3° | 96.0° |
H151 | C15 | C16 | C17 | 155.1° | 128.9° |
H151 | C15 | C16 | H161 | 79.6° | 108.8° |
H151 | C15 | C16 | H162 | 29.9° | 9.4° |
H152 | C15 | C16 | C17 | 95.4° | 111.7° |
H152 | C15 | C16 | H161 | 29.9° | 10.6° |
H152 | C15 | C16 | H162 | 139.3° | 128.8° |
C17 | C16 | H161 | H162 | 119.7° | 120.7° |
C16 | C17 | O17 | H17 | 118.1° | 119.5° |
C16 | C17 | O17 | HA | 60.5° | 97.1° |
H161 | C16 | C17 | O17 | 1.4° | 24.3° |
H161 | C16 | C17 | H17 | 119.4° | 142.8° |
H162 | C16 | C17 | O17 | 108.1° | 94.4° |
H162 | C16 | C17 | H17 | 9.9° | 24.0° |
H17 | C17 | O17 | HA | 57.6° | 22.3° |
H181 | C18 | H182 | H183 | 118.1° | 117.4° |
C2 | C3 | C4 | O3 | 179.7° | 179.8° |
C2 | C3 | C4 | C5 | 0.3° | 0.0° |
C2 | C3 | C4 | H4 | 179.6° | 179.8° |
C2 | C3 | O3 | H3 | 180.0° | 60.5° |
C3 | C2 | O2 | H2 | 0.2° | 156.5° |
O2 | C2 | C3 | C4 | 179.8° | 179.3° |
O2 | C2 | C3 | O3 | 0.1° | 0.4° |
C3 | C4 | C5 | H4 | 180.0° | 179.8° |
C3 | C4 | C5 | C6 | 179.9° | 179.2° |
C4 | C3 | O3 | H3 | 0.3° | 119.7° |
O3 | C3 | C4 | C5 | 180.0° | 179.8° |
O3 | C3 | C4 | H4 | 0.1° | 0.1° |
C4 | C5 | C6 | C7 | 180.0° | 167.7° |
C4 | C5 | C6 | H6C1 | 54.8° | 71.2° |
C4 | C5 | C6 | H6C2 | 54.7° | 45.6° |
H4 | C4 | C5 | C6 | 0.1° | 1.0° |
C5 | C6 | C7 | H6C1 | 125.3° | 120.5° |
C5 | C6 | C7 | H6C2 | 125.3° | 122.8° |
C5 | C6 | H6C1 | H6C2 | 115.7° | 118.3° |
C5 | C6 | C7 | H7C2 | 94.7° | 76.2° |
C5 | C6 | C7 | C8 | 30.6° | 45.0° |
C5 | C6 | C7 | H7C1 | 155.8° | 167.0° |
C7 | C6 | H6C1 | H6C2 | 115.6° | 117.4° |
C6 | C7 | H7C2 | C8 | 127.1° | 121.1° |
C6 | C7 | H7C2 | H7C1 | 116.5° | 117.9° |
C6 | C7 | C8 | H7C1 | 125.3° | 120.5° |
C6 | C7 | C8 | C9 | 59.0° | 65.2° |
C6 | C7 | C8 | H8 | 59.7° | 53.5° |
H6C1 | C6 | C7 | H7C2 | 30.6° | 163.3° |
H6C1 | C6 | C7 | C8 | 155.8° | 75.5° |
H6C1 | C6 | C7 | H7C1 | 78.9° | 46.5° |
H6C2 | C6 | C7 | H7C2 | 140.1° | 46.6° |
H6C2 | C6 | C7 | C8 | 94.7° | 167.8° |
H6C2 | C6 | C7 | H7C1 | 30.6° | 70.2° |
H7C2 | C7 | C8 | H7C1 | 109.5° | 118.4° |
H7C2 | C7 | C8 | C9 | 66.3° | 55.9° |
H7C2 | C7 | C8 | H8 | 175.0° | 174.6° |
C7 | C8 | C9 | H8 | 118.7° | 117.3° |
C7 | C8 | C9 | H9 | 61.8° | 60.7° |
H7C1 | C7 | C8 | C9 | 175.8° | 174.3° |
H7C1 | C7 | C8 | H8 | 65.5° | 67.0° |
H8 | C8 | C9 | H9 | 179.6° | 178.0° |