113
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | O17 | sing | 1.36Å | 1.38Å | |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.40Å | 1.41Å | Aromatic |
| C3 | O8 | sing | 1.35Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.43Å | Aromatic |
| C4 | C11 | sing | 1.47Å | 1.49Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
| C5 | C18 | sing | 1.47Å | 1.48Å | |
| C6 | O16 | sing | 1.36Å | 1.39Å | |
| O8 | C9 | sing | 1.34Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.34Å | 1.35Å | Aromatic |
| C9 | C12 | sing | 1.51Å | 1.51Å | |
| C10 | C11 | sing | 1.42Å | 1.51Å | Aromatic |
| C10 | C15 | sing | 1.50Å | 1.53Å | |
| C11 | O31 | doub | 1.22Å | 1.21Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C12 | H121 | sing | 1.09Å | 1.12Å | |
| C12 | H122 | sing | 1.09Å | 1.12Å | |
| C13 | O14 | sing | 1.43Å | 1.42Å | |
| C13 | C26 | sing | 1.53Å | 1.53Å | |
| C13 | H13 | sing | 1.09Å | 1.11Å | |
| O14 | C15 | sing | 1.42Å | 1.43Å | |
| C15 | O20 | sing | 1.43Å | 1.42Å | |
| C15 | H15 | sing | 1.09Å | 1.12Å | |
| O16 | H16 | sing | 0.97Å | 0.95Å | |
| O17 | H17 | sing | 0.97Å | 0.95Å | |
| C18 | O19 | sing | 1.35Å | 1.34Å | |
| C18 | O30 | doub | 1.22Å | 1.21Å | |
| O19 | H19 | sing | 0.97Å | 0.95Å | |
| O20 | C22 | sing | 1.43Å | 1.41Å | |
| C22 | H221 | sing | 1.09Å | 1.11Å | |
| C22 | H222 | sing | 1.09Å | 1.11Å | |
| C22 | H223 | sing | 1.09Å | 1.11Å | |
| C26 | H261 | sing | 1.09Å | 1.11Å | |
| C26 | H262 | sing | 1.09Å | 1.11Å | |
| C26 | H263 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 121.3° | 120.7° |
| C2 | C1 | O17 | 122.1° | 119.6° |
| C1 | C2 | C3 | 119.7° | 120.4° |
| C1 | C2 | H2 | 120.2° | 119.9° |
| C6 | C1 | O17 | 116.6° | 119.6° |
| C1 | C6 | C5 | 119.9° | 119.8° |
| C1 | C6 | O16 | 115.5° | 120.1° |
| C1 | O17 | H17 | 122.2° | 106.8° |
| C3 | C2 | H2 | 120.1° | 119.8° |
| C2 | C3 | C4 | 120.6° | 119.5° |
| C2 | C3 | O8 | 118.2° | 121.0° |
| C4 | C3 | O8 | 121.2° | 119.5° |
| C3 | C4 | C5 | 118.9° | 120.3° |
| C3 | C4 | C11 | 117.2° | 118.2° |
| C3 | O8 | C9 | 122.1° | 123.1° |
| C5 | C4 | C11 | 124.0° | 121.5° |
| C4 | C5 | C6 | 119.2° | 119.3° |
| C4 | C5 | C18 | 123.2° | 120.3° |
| C4 | C11 | C10 | 117.8° | 117.5° |
| C4 | C11 | O31 | 124.1° | 121.2° |
| C6 | C5 | C18 | 117.6° | 120.4° |
| C5 | C6 | O16 | 124.6° | 120.1° |
| C5 | C18 | O19 | 115.3° | 120.1° |
| C5 | C18 | O30 | 122.3° | 120.0° |
| C6 | O16 | H16 | 115.5° | 106.9° |
| O8 | C9 | C10 | 122.6° | 122.0° |
| O8 | C9 | C12 | 114.5° | 118.1° |
| C10 | C9 | C12 | 123.0° | 119.9° |
| C9 | C10 | C11 | 118.1° | 119.7° |
| C9 | C10 | C15 | 120.1° | 121.9° |
| C9 | C12 | C13 | 110.9° | 109.2° |
| C9 | C12 | H121 | 111.7° | 109.5° |
| C9 | C12 | H122 | 111.7° | 109.5° |
| C11 | C10 | C15 | 121.8° | 118.5° |
| C10 | C11 | O31 | 118.0° | 121.2° |
| C10 | C15 | O14 | 112.7° | 110.9° |
| C10 | C15 | O20 | 113.0° | 109.2° |
| C10 | C15 | H15 | 105.2° | 109.2° |
| C13 | C12 | H121 | 111.7° | 109.6° |
| C13 | C12 | H122 | 111.7° | 109.5° |
| C12 | C13 | O14 | 109.9° | 108.7° |
| C12 | C13 | C26 | 113.1° | 109.7° |
| C12 | C13 | H13 | 106.3° | 109.6° |
| H121 | C12 | H122 | 98.7° | 109.5° |
| O14 | C13 | C26 | 108.2° | 109.6° |
| O14 | C13 | H13 | 111.3° | 109.6° |
| C13 | O14 | C15 | 119.6° | 106.8° |
| C26 | C13 | H13 | 108.0° | 109.6° |
| C13 | C26 | H261 | 110.9° | 109.5° |
| C13 | C26 | H262 | 113.1° | 109.4° |
| C13 | C26 | H263 | 110.9° | 109.5° |
| O14 | C15 | O20 | 111.3° | 109.2° |
| O14 | C15 | H15 | 107.2° | 109.2° |
| O20 | C15 | H15 | 106.9° | 109.2° |
| C15 | O20 | C22 | 120.8° | 106.8° |
| O19 | C18 | O30 | 122.4° | 119.9° |
| C18 | O19 | H19 | 115.3° | 120.0° |
| O20 | C22 | H221 | 108.2° | 109.5° |
| O20 | C22 | H222 | 120.7° | 109.5° |
| O20 | C22 | H223 | 108.2° | 109.5° |
| H221 | C22 | H222 | 108.1° | 109.5° |
| H221 | C22 | H223 | 101.8° | 109.4° |
| H222 | C22 | H223 | 108.2° | 109.5° |
| H261 | C26 | H262 | 110.9° | 109.5° |
| H261 | C26 | H263 | 99.4° | 109.5° |
| H262 | C26 | H263 | 110.9° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | O17 | 179.8° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 2.5° | 0.0° |
| C1 | C2 | C3 | O8 | 177.4° | 180.0° |
| C2 | C1 | C6 | C5 | 0.6° | 0.0° |
| C2 | C1 | C6 | O16 | 179.1° | 179.9° |
| C2 | C1 | O17 | H17 | 180.0° | 90.0° |
| C6 | C1 | C2 | C3 | 1.5° | 0.1° |
| C6 | C1 | C2 | H2 | 178.5° | 180.0° |
| C1 | C6 | C5 | C4 | 4.2° | 0.1° |
| C1 | C6 | C5 | O16 | 179.7° | 180.0° |
| C1 | C6 | C5 | C18 | 175.0° | 180.0° |
| C1 | C6 | O16 | H16 | 180.0° | 90.0° |
| C6 | C1 | O17 | H17 | 0.2° | 90.0° |
| O17 | C1 | C2 | C3 | 178.8° | 180.0° |
| O17 | C1 | C2 | H2 | 1.2° | 0.1° |
| O17 | C1 | C6 | C5 | 179.6° | 180.0° |
| O17 | C1 | C6 | O16 | 0.6° | 0.0° |
| C2 | C3 | C4 | O8 | 179.9° | 180.0° |
| C2 | C3 | C4 | C5 | 7.2° | 0.1° |
| C2 | C3 | C4 | C11 | 173.0° | 180.0° |
| C2 | C3 | O8 | C9 | 172.7° | 179.8° |
| H2 | C2 | C3 | C4 | 177.5° | 179.9° |
| H2 | C2 | C3 | O8 | 2.7° | 0.1° |
| C3 | C4 | C5 | C11 | 179.7° | 179.9° |
| C3 | C4 | C5 | C6 | 8.0° | 0.1° |
| C3 | C4 | C5 | C18 | 171.2° | 179.9° |
| C4 | C3 | O8 | C9 | 7.4° | 0.1° |
| C3 | C4 | C11 | C10 | 7.7° | 0.2° |
| C3 | C4 | C11 | O31 | 172.1° | 179.9° |
| O8 | C3 | C4 | C5 | 172.6° | 179.9° |
| O8 | C3 | C4 | C11 | 7.1° | 0.0° |
| C3 | O8 | C9 | C10 | 8.7° | 0.1° |
| C3 | O8 | C9 | C12 | 171.7° | 179.9° |
| C4 | C5 | C6 | C18 | 179.2° | 179.9° |
| C4 | C5 | C6 | O16 | 176.1° | 180.0° |
| C5 | C4 | C11 | C10 | 172.0° | 179.9° |
| C5 | C4 | C11 | O31 | 8.2° | 0.1° |
| C4 | C5 | C18 | O19 | 114.8° | 89.9° |
| C4 | C5 | C18 | O30 | 65.5° | 90.1° |
| C11 | C4 | C5 | C6 | 172.3° | 180.0° |
| C11 | C4 | C5 | C18 | 8.5° | 0.0° |
| C4 | C11 | C10 | C9 | 8.9° | 0.3° |
| C4 | C11 | C10 | O31 | 179.9° | 179.9° |
| C4 | C11 | C10 | C15 | 170.5° | 179.7° |
| C5 | C6 | O16 | H16 | 0.2° | 90.0° |
| C6 | C5 | C18 | O19 | 66.1° | 90.0° |
| C6 | C5 | C18 | O30 | 113.7° | 89.9° |
| C18 | C5 | C6 | O16 | 4.7° | 0.0° |
| C5 | C18 | O19 | O30 | 179.8° | 179.9° |
| C5 | C18 | O19 | H19 | 180.0° | 179.9° |
| O8 | C9 | C10 | C12 | 179.6° | 180.0° |
| O8 | C9 | C10 | C11 | 9.3° | 0.1° |
| O8 | C9 | C10 | C15 | 170.1° | 179.9° |
| O8 | C9 | C12 | C13 | 153.8° | 165.0° |
| O8 | C9 | C12 | H121 | 28.6° | 45.1° |
| O8 | C9 | C12 | H122 | 80.9° | 75.0° |
| C9 | C10 | C11 | C15 | 179.3° | 180.0° |
| C9 | C10 | C11 | O31 | 171.0° | 179.8° |
| C10 | C9 | C12 | C13 | 25.8° | 15.0° |
| C10 | C9 | C12 | H121 | 151.1° | 134.9° |
| C10 | C9 | C12 | H122 | 99.5° | 105.0° |
| C9 | C10 | C15 | O14 | 13.5° | 20.9° |
| C9 | C10 | C15 | O20 | 113.7° | 99.4° |
| C9 | C10 | C15 | H15 | 130.1° | 141.3° |
| C12 | C9 | C10 | C11 | 171.2° | 179.9° |
| C12 | C9 | C10 | C15 | 9.5° | 0.1° |
| C9 | C12 | C13 | H121 | 125.3° | 119.9° |
| C9 | C12 | C13 | H122 | 125.3° | 119.9° |
| C9 | C12 | H121 | H122 | 117.6° | 120.1° |
| C9 | C12 | C13 | O14 | 46.0° | 51.8° |
| C9 | C12 | C13 | C26 | 167.1° | 171.6° |
| C9 | C12 | C13 | H13 | 74.5° | 68.0° |
| C11 | C10 | C15 | O14 | 167.1° | 159.1° |
| C11 | C10 | C15 | O20 | 65.7° | 80.6° |
| C11 | C10 | C15 | H15 | 50.6° | 38.7° |
| C15 | C10 | C11 | O31 | 9.7° | 0.2° |
| C10 | C15 | O14 | C13 | 39.3° | 57.4° |
| C10 | C15 | O14 | O20 | 128.1° | 120.3° |
| C10 | C15 | O14 | H15 | 115.3° | 120.4° |
| C10 | C15 | O20 | H15 | 115.3° | 119.2° |
| C10 | C15 | O20 | C22 | 141.3° | 179.3° |
| C13 | C12 | H121 | H122 | 117.6° | 120.2° |
| C12 | C13 | O14 | C26 | 123.9° | 119.9° |
| C12 | C13 | O14 | H13 | 117.5° | 119.8° |
| C12 | C13 | C26 | H13 | 117.4° | 120.4° |
| C12 | C13 | O14 | C15 | 56.8° | 75.2° |
| C12 | C13 | C26 | H261 | 54.7° | 179.2° |
| C12 | C13 | C26 | H262 | 180.0° | 59.3° |
| C12 | C13 | C26 | H263 | 54.7° | 60.7° |
| H121 | C12 | C13 | O14 | 171.3° | 171.7° |
| H121 | C12 | C13 | C26 | 67.7° | 68.4° |
| H121 | C12 | C13 | H13 | 50.7° | 51.9° |
| H122 | C12 | C13 | O14 | 79.3° | 68.1° |
| H122 | C12 | C13 | C26 | 41.8° | 51.7° |
| H122 | C12 | C13 | H13 | 160.2° | 172.1° |
| O14 | C13 | C26 | H13 | 120.6° | 120.3° |
| C13 | O14 | C15 | O20 | 88.8° | 63.0° |
| C13 | O14 | C15 | H15 | 154.6° | 177.7° |
| O14 | C13 | C26 | H261 | 176.7° | 59.9° |
| O14 | C13 | C26 | H262 | 58.0° | 60.0° |
| O14 | C13 | C26 | H263 | 67.3° | 180.0° |
| C26 | C13 | O14 | C15 | 179.3° | 164.9° |
| C13 | C26 | H261 | H262 | 126.5° | 119.9° |
| C13 | C26 | H261 | H263 | 116.8° | 120.0° |
| C13 | C26 | H262 | H263 | 125.3° | 120.0° |
| H13 | C13 | O14 | C15 | 60.7° | 44.6° |
| H13 | C13 | C26 | H261 | 62.7° | 60.4° |
| H13 | C13 | C26 | H262 | 62.6° | 179.7° |
| H13 | C13 | C26 | H263 | 172.1° | 59.7° |
| O14 | C15 | O20 | H15 | 116.7° | 119.3° |
| O14 | C15 | O20 | C22 | 90.8° | 59.3° |
| C15 | O20 | C22 | H221 | 54.8° | 180.0° |
| C15 | O20 | C22 | H222 | 180.0° | 60.0° |
| C15 | O20 | C22 | H223 | 54.8° | 60.0° |
| H15 | C15 | O20 | C22 | 26.0° | 60.0° |
| O30 | C18 | O19 | H19 | 0.2° | 0.0° |
| O20 | C22 | H221 | H222 | 132.4° | 120.0° |
| O20 | C22 | H221 | H223 | 113.8° | 120.0° |
| O20 | C22 | H222 | H223 | 125.3° | 120.0° |
| H221 | C22 | H222 | H223 | 109.5° | 120.0° |
| H261 | C26 | H262 | H263 | 109.4° | 120.1° |
