Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C10 | C9 | sing | 1.53Å | 1.56Å | |
C10 | C1A | sing | 1.51Å | 1.53Å | |
C10 | H101 | sing | 1.09Å | 1.09Å | |
C10 | H102 | sing | 1.09Å | 1.12Å | |
C9 | C8 | sing | 1.53Å | 1.55Å | |
C9 | O9 | sing | 1.43Å | 1.44Å | |
C9 | H9 | sing | 1.09Å | 1.09Å | |
C8 | C7 | sing | 1.53Å | 1.57Å | |
C8 | O8 | sing | 1.43Å | 1.44Å | |
C8 | H8 | sing | 1.09Å | 1.09Å | |
C7 | C6A | sing | 1.51Å | 1.54Å | |
C7 | O7 | sing | 1.43Å | 1.44Å | |
C7 | H7 | sing | 1.09Å | 1.09Å | |
C6A | C6 | doub | 1.39Å | 1.43Å | Aromatic |
C6A | C1A | sing | 1.38Å | 1.47Å | Aromatic |
C6 | C5A | sing | 1.39Å | 1.42Å | Aromatic |
C6 | H6 | sing | 1.08Å | 1.00Å | |
C5A | C5 | doub | 1.42Å | 1.45Å | Aromatic |
C5A | C2C | sing | 1.41Å | 1.43Å | Aromatic |
C5 | C4 | sing | 1.35Å | 1.45Å | Aromatic |
C5 | H5 | sing | 1.08Å | 1.00Å | |
C4 | C3A | doub | 1.42Å | 1.38Å | Aromatic |
C4 | H4 | sing | 1.08Å | 1.00Å | |
C3A | C3 | sing | 1.40Å | 1.40Å | Aromatic |
C3A | C2B | sing | 1.41Å | 1.43Å | Aromatic |
C3 | C2 | doub | 1.38Å | 1.34Å | Aromatic |
C3 | H3 | sing | 1.08Å | 1.00Å | |
C2 | C1 | sing | 1.38Å | 1.35Å | Aromatic |
C2 | H2 | sing | 1.08Å | 1.00Å | |
C1 | C2A | doub | 1.40Å | 1.43Å | Aromatic |
C1 | H1 | sing | 1.08Å | 1.00Å | |
C2A | C2B | sing | 1.41Å | 1.42Å | Aromatic |
C2A | C12 | sing | 1.42Å | 1.42Å | Aromatic |
C2B | C2C | doub | 1.41Å | 1.42Å | Aromatic |
C2C | C1B | sing | 1.41Å | 1.45Å | Aromatic |
C12 | C11 | doub | 1.35Å | 1.46Å | Aromatic |
C12 | H12 | sing | 1.08Å | 1.00Å | |
C11 | C1B | sing | 1.42Å | 1.47Å | Aromatic |
C11 | H11 | sing | 1.08Å | 1.00Å | |
C1B | C1A | doub | 1.40Å | 1.48Å | Aromatic |
O9 | HO9 | sing | 0.97Å | 0.96Å | |
O8 | HO8 | sing | 0.97Å | 0.96Å | |
O7 | HO7 | sing | 0.97Å | 0.96Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C9 | C10 | C1A | 107.7° | 110.8° |
C9 | C10 | H101 | 104.8° | 109.3° |
C9 | C10 | H102 | 112.9° | 109.2° |
C10 | C9 | C8 | 113.6° | 108.4° |
C10 | C9 | O9 | 112.3° | 109.7° |
C10 | C9 | H9 | 105.4° | 109.7° |
C1A | C10 | H101 | 113.6° | 109.2° |
C1A | C10 | H102 | 112.8° | 109.2° |
C10 | C1A | C6A | 119.0° | 122.6° |
C10 | C1A | C1B | 121.8° | 117.5° |
H101 | C10 | H102 | 8.8° | 109.1° |
C8 | C9 | O9 | 114.9° | 109.7° |
C8 | C9 | H9 | 105.8° | 109.8° |
C9 | C8 | C7 | 111.3° | 108.3° |
C9 | C8 | O8 | 113.4° | 109.7° |
C9 | C8 | H8 | 105.0° | 109.6° |
O9 | C9 | H9 | 103.6° | 109.7° |
C9 | O9 | HO9 | 106.9° | 106.7° |
C7 | C8 | O8 | 111.6° | 109.8° |
C7 | C8 | H8 | 109.6° | 109.7° |
C8 | C7 | C6A | 113.9° | 110.8° |
C8 | C7 | O7 | 110.0° | 109.2° |
C8 | C7 | H7 | 115.2° | 109.2° |
O8 | C8 | H8 | 105.5° | 109.7° |
C8 | O8 | HO8 | 108.0° | 106.7° |
C6A | C7 | O7 | 108.8° | 109.3° |
C6A | C7 | H7 | 103.5° | 109.3° |
C7 | C6A | C6 | 114.3° | 116.8° |
C7 | C6A | C1A | 118.2° | 122.3° |
O7 | C7 | H7 | 104.7° | 109.2° |
C7 | O7 | HO7 | 108.4° | 106.8° |
C6 | C6A | C1A | 119.5° | 120.9° |
C6A | C6 | C5A | 121.7° | 120.9° |
C6A | C6 | H6 | 119.5° | 119.6° |
C6A | C1A | C1B | 119.1° | 119.9° |
C5A | C6 | H6 | 118.8° | 119.5° |
C6 | C5A | C5 | 119.8° | 122.1° |
C6 | C5A | C2C | 120.1° | 118.6° |
C5 | C5A | C2C | 120.1° | 119.4° |
C5A | C5 | C4 | 119.2° | 120.9° |
C5A | C5 | H5 | 119.1° | 119.6° |
C5A | C2C | C2B | 118.7° | 119.7° |
C5A | C2C | C1B | 121.1° | 120.4° |
C4 | C5 | H5 | 121.7° | 119.6° |
C5 | C4 | C3A | 119.7° | 120.9° |
C5 | C4 | H4 | 128.6° | 119.6° |
C3A | C4 | H4 | 111.6° | 119.5° |
C4 | C3A | C3 | 118.1° | 121.9° |
C4 | C3A | C2B | 121.7° | 119.4° |
C3 | C3A | C2B | 120.2° | 118.8° |
C3A | C3 | C2 | 121.1° | 120.2° |
C3A | C3 | H3 | 124.4° | 119.9° |
C3A | C2B | C2A | 118.0° | 120.6° |
C3A | C2B | C2C | 120.6° | 119.8° |
C2 | C3 | H3 | 114.5° | 119.9° |
C3 | C2 | C1 | 120.6° | 121.5° |
C3 | C2 | H2 | 120.9° | 119.2° |
C1 | C2 | H2 | 118.5° | 119.3° |
C2 | C1 | C2A | 122.5° | 120.1° |
C2 | C1 | H1 | 106.9° | 119.9° |
C2A | C1 | H1 | 130.6° | 120.0° |
C1 | C2A | C2B | 117.6° | 118.8° |
C1 | C2A | C12 | 121.7° | 121.8° |
C2B | C2A | C12 | 120.6° | 119.4° |
C2A | C2B | C2C | 121.5° | 119.6° |
C2A | C12 | C11 | 119.5° | 120.9° |
C2A | C12 | H12 | 117.3° | 119.6° |
C2B | C2C | C1B | 120.2° | 119.9° |
C2C | C1B | C11 | 118.6° | 119.4° |
C2C | C1B | C1A | 118.5° | 119.4° |
C11 | C12 | H12 | 123.2° | 119.5° |
C12 | C11 | C1B | 119.5° | 120.8° |
C12 | C11 | H11 | 119.6° | 119.5° |
C1B | C11 | H11 | 120.8° | 119.6° |
C11 | C1B | C1A | 122.9° | 121.3° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C9 | C10 | C1A | H101 | 115.7° | 120.4° |
C9 | C10 | C1A | H102 | 125.3° | 120.3° |
C9 | C10 | H101 | H102 | 156.0° | 119.4° |
C10 | C9 | C8 | O9 | 131.2° | 119.7° |
C10 | C9 | C8 | H9 | 115.2° | 119.8° |
C10 | C9 | O9 | H9 | 113.2° | 120.6° |
C10 | C9 | C8 | C7 | 51.2° | 69.8° |
C10 | C9 | C8 | O8 | 75.6° | 170.4° |
C10 | C9 | C8 | H8 | 169.7° | 49.8° |
C9 | C10 | C1A | C6A | 18.7° | 17.7° |
C9 | C10 | C1A | C1B | 164.8° | 162.5° |
C10 | C9 | O9 | HO9 | 29.9° | 60.6° |
C1A | C10 | H101 | H102 | 86.7° | 119.3° |
C1A | C10 | C9 | C8 | 60.2° | 50.9° |
C1A | C10 | C9 | O9 | 167.3° | 68.7° |
C1A | C10 | C9 | H9 | 55.2° | 170.8° |
C10 | C1A | C6A | C7 | 29.7° | 0.9° |
C10 | C1A | C6A | C6 | 176.8° | 179.5° |
C10 | C1A | C6A | C1B | 176.5° | 179.9° |
C10 | C1A | C1B | C2C | 176.4° | 179.5° |
C10 | C1A | C1B | C11 | 3.3° | 0.2° |
H101 | C10 | C9 | C8 | 178.4° | 171.3° |
H101 | C10 | C9 | O9 | 45.9° | 51.6° |
H101 | C10 | C9 | H9 | 66.2° | 68.9° |
H101 | C10 | C1A | C6A | 134.4° | 138.1° |
H101 | C10 | C1A | C1B | 49.1° | 42.0° |
H102 | C10 | C9 | C8 | 174.5° | 69.4° |
H102 | C10 | C9 | O9 | 42.0° | 171.0° |
H102 | C10 | C9 | H9 | 70.1° | 50.5° |
H102 | C10 | C1A | C6A | 144.0° | 102.6° |
H102 | C10 | C1A | C1B | 39.5° | 77.3° |
C8 | C9 | O9 | H9 | 115.0° | 120.6° |
C9 | C8 | C7 | O8 | 127.8° | 119.8° |
C9 | C8 | C7 | H8 | 115.7° | 119.6° |
C9 | C8 | O8 | H8 | 114.4° | 120.5° |
C9 | C8 | C7 | C6A | 1.7° | 51.4° |
C9 | C8 | C7 | O7 | 120.8° | 171.8° |
C9 | C8 | C7 | H7 | 121.2° | 68.9° |
C8 | C9 | O9 | HO9 | 101.9° | 179.5° |
C9 | C8 | O8 | HO8 | 102.9° | 178.9° |
O9 | C9 | C8 | C7 | 177.6° | 49.8° |
O9 | C9 | C8 | O8 | 55.6° | 70.0° |
O9 | C9 | C8 | H8 | 59.1° | 169.5° |
H9 | C9 | C8 | C7 | 63.9° | 170.4° |
H9 | C9 | C8 | O8 | 169.2° | 50.6° |
H9 | C9 | C8 | H8 | 54.6° | 70.0° |
H9 | C9 | O9 | HO9 | 143.1° | 59.9° |
C7 | C8 | O8 | H8 | 118.9° | 120.6° |
C8 | C7 | C6A | O7 | 123.1° | 120.3° |
C8 | C7 | C6A | H7 | 125.9° | 120.3° |
C8 | C7 | O7 | H7 | 124.4° | 119.3° |
C8 | C7 | C6A | C6 | 172.5° | 162.2° |
C8 | C7 | C6A | C1A | 38.8° | 18.2° |
C7 | C8 | O8 | HO8 | 130.4° | 60.0° |
C8 | C7 | O7 | HO7 | 82.5° | 178.8° |
O8 | C8 | C7 | C6A | 126.1° | 171.2° |
O8 | C8 | C7 | O7 | 111.5° | 68.4° |
O8 | C8 | C7 | H7 | 6.6° | 50.9° |
H8 | C8 | C7 | C6A | 117.4° | 68.2° |
H8 | C8 | C7 | O7 | 5.0° | 52.2° |
H8 | C8 | C7 | H7 | 123.1° | 171.5° |
H8 | C8 | O8 | HO8 | 11.5° | 60.6° |
C6A | C7 | O7 | H7 | 110.2° | 119.4° |
C7 | C6A | C6 | C1A | 148.3° | 179.6° |
C7 | C6A | C6 | C5A | 147.9° | 179.5° |
C7 | C6A | C6 | H6 | 31.8° | 0.5° |
C7 | C6A | C1A | C1B | 146.8° | 179.3° |
C6A | C7 | O7 | HO7 | 152.1° | 60.0° |
O7 | C7 | C6A | C6 | 49.4° | 41.9° |
O7 | C7 | C6A | C1A | 161.9° | 138.5° |
H7 | C7 | C6A | C6 | 61.6° | 77.5° |
H7 | C7 | C6A | C1A | 87.1° | 102.1° |
H7 | C7 | O7 | HO7 | 41.9° | 59.5° |
C6A | C6 | C5A | H6 | 179.8° | 180.0° |
C6A | C6 | C5A | C5 | 179.9° | 180.0° |
C6A | C6 | C5A | C2C | 0.2° | 0.0° |
C6 | C6A | C1A | C1B | 0.2° | 0.3° |
C1A | C6A | C6 | C5A | 0.4° | 0.1° |
C1A | C6A | C6 | H6 | 179.9° | 179.9° |
C6A | C1A | C1B | C2C | 0.1° | 0.3° |
C6A | C1A | C1B | C11 | 179.8° | 179.9° |
C6 | C5A | C5 | C2C | 180.0° | 180.0° |
C6 | C5A | C5 | C4 | 179.7° | 180.0° |
C6 | C5A | C5 | H5 | 0.1° | 0.1° |
C6 | C5A | C2C | C2B | 179.9° | 180.0° |
C6 | C5A | C2C | C1B | 0.2° | 0.0° |
H6 | C6 | C5A | C5 | 0.1° | 0.0° |
H6 | C6 | C5A | C2C | 179.9° | 180.0° |
C5A | C5 | C4 | H5 | 179.8° | 179.9° |
C5A | C5 | C4 | C3A | 0.3° | 0.0° |
C5A | C5 | C4 | H4 | 179.4° | 180.0° |
C5 | C5A | C2C | C2B | 0.1° | 0.1° |
C5 | C5A | C2C | C1B | 179.8° | 180.0° |
C2C | C5A | C5 | C4 | 0.2° | 0.1° |
C2C | C5A | C5 | H5 | 179.9° | 179.9° |
C5A | C2C | C2B | C3A | 0.0° | 0.0° |
C5A | C2C | C2B | C2A | 179.7° | 179.9° |
C5A | C2C | C2B | C1B | 179.7° | 180.0° |
C5A | C2C | C1B | C11 | 180.0° | 180.0° |
C5A | C2C | C1B | C1A | 0.3° | 0.2° |
C5 | C4 | C3A | H4 | 179.3° | 179.9° |
C5 | C4 | C3A | C3 | 179.9° | 179.9° |
C5 | C4 | C3A | C2B | 0.2° | 0.0° |
H5 | C5 | C4 | C3A | 179.9° | 179.9° |
H5 | C5 | C4 | H4 | 0.7° | 0.0° |
C4 | C3A | C3 | C2B | 179.8° | 179.9° |
C4 | C3A | C3 | C2 | 179.8° | 180.0° |
C4 | C3A | C3 | H3 | 0.0° | 0.0° |
C4 | C3A | C2B | C2A | 179.8° | 180.0° |
C4 | C3A | C2B | C2C | 0.1° | 0.0° |
H4 | C4 | C3A | C3 | 0.6° | 0.2° |
H4 | C4 | C3A | C2B | 179.5° | 179.9° |
C3A | C3 | C2 | H3 | 179.9° | 180.0° |
C3A | C3 | C2 | C1 | 0.1° | 0.0° |
C3A | C3 | C2 | H2 | 177.1° | 180.0° |
C3 | C3A | C2B | C2A | 0.3° | 0.0° |
C3 | C3A | C2B | C2C | 180.0° | 179.9° |
C2B | C3A | C3 | C2 | 0.0° | 0.0° |
C2B | C3A | C3 | H3 | 179.9° | 179.9° |
C3A | C2B | C2A | C1 | 0.6° | 0.0° |
C3A | C2B | C2A | C2C | 179.7° | 179.9° |
C3A | C2B | C2A | C12 | 179.9° | 180.0° |
C3A | C2B | C2C | C1B | 179.7° | 180.0° |
C3 | C2 | C1 | H2 | 177.2° | 180.0° |
C3 | C2 | C1 | C2A | 0.2° | 0.1° |
C3 | C2 | C1 | H1 | 178.5° | 180.0° |
H3 | C3 | C2 | C1 | 179.9° | 180.0° |
H3 | C3 | C2 | H2 | 2.8° | 0.0° |
C2 | C1 | C2A | H1 | 177.8° | 179.9° |
C2 | C1 | C2A | C2B | 0.6° | 0.1° |
C2 | C1 | C2A | C12 | 179.8° | 180.0° |
H2 | C2 | C1 | C2A | 177.5° | 180.0° |
H2 | C2 | C1 | H1 | 4.2° | 0.0° |
C1 | C2A | C2B | C12 | 179.3° | 180.0° |
C1 | C2A | C2B | C2C | 179.7° | 179.9° |
C1 | C2A | C12 | C11 | 179.3° | 179.9° |
C1 | C2A | C12 | H12 | 0.4° | 0.0° |
H1 | C1 | C2A | C2B | 178.4° | 180.0° |
H1 | C1 | C2A | C12 | 2.3° | 0.0° |
C2A | C2B | C2C | C1B | 0.6° | 0.1° |
C2B | C2A | C12 | C11 | 0.0° | 0.1° |
C2B | C2A | C12 | H12 | 179.7° | 179.9° |
C12 | C2A | C2B | C2C | 0.4° | 0.1° |
C2A | C12 | C11 | H12 | 179.7° | 180.0° |
C2A | C12 | C11 | C1B | 0.2° | 0.1° |
C2A | C12 | C11 | H11 | 179.8° | 179.9° |
C2B | C2C | C1B | C11 | 0.3° | 0.0° |
C2B | C2C | C1B | C1A | 180.0° | 179.8° |
C2C | C1B | C11 | C12 | 0.0° | 0.0° |
C2C | C1B | C11 | C1A | 179.7° | 179.8° |
C2C | C1B | C11 | H11 | 179.9° | 180.0° |
C12 | C11 | C1B | H11 | 180.0° | 180.0° |
C12 | C11 | C1B | C1A | 179.6° | 179.8° |
H12 | C12 | C11 | C1B | 179.9° | 180.0° |
H12 | C12 | C11 | H11 | 0.1° | 0.0° |
H11 | C11 | C1B | C1A | 0.4° | 0.2° |