EQI
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 | 1.39Å | 1.42Å | Aromatic |
| C1 | O1 | sing | 1.36Å | 1.34Å | |
| C2 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.36Å | 1.47Å | Aromatic |
| C3 | C10 | sing | 1.50Å | 1.50Å | |
| C4 | C5 | sing | 1.41Å | 1.38Å | Aromatic |
| C4 | C13 | sing | 1.50Å | 1.49Å | |
| C5 | C6 | doub | 1.38Å | 1.37Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C10 | C11 | sing | 1.49Å | 1.50Å | |
| C10 | H10 | sing | 1.09Å | 1.12Å | |
| C10 | H102 | sing | 1.09Å | 1.11Å | |
| C11 | C12 | doub | 1.29Å | 1.37Å | |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C12 | C13 | sing | 1.50Å | 1.52Å | |
| C12 | C16 | sing | 1.52Å | 1.51Å | |
| C13 | C19 | sing | 1.53Å | 1.56Å | |
| C13 | H131 | sing | 1.09Å | 1.11Å | |
| C16 | C17 | sing | 1.55Å | 1.56Å | |
| C16 | C24 | sing | 1.53Å | 1.51Å | |
| C16 | H16 | sing | 1.09Å | 1.11Å | |
| C17 | C18 | sing | 1.51Å | 1.51Å | |
| C17 | C26 | sing | 1.50Å | 1.51Å | |
| C17 | C27 | sing | 1.53Å | 1.56Å | |
| C18 | C19 | sing | 1.54Å | 1.51Å | |
| C18 | H181 | sing | 1.09Å | 1.12Å | |
| C18 | H182 | sing | 1.09Å | 1.11Å | |
| C19 | H191 | sing | 1.09Å | 1.12Å | |
| C19 | H192 | sing | 1.09Å | 1.12Å | |
| C24 | C25 | sing | 1.55Å | 1.58Å | |
| C24 | H241 | sing | 1.09Å | 1.12Å | |
| C24 | H242 | sing | 1.09Å | 1.11Å | |
| C25 | C26 | sing | 1.51Å | 1.54Å | |
| C25 | H251 | sing | 1.09Å | 1.11Å | |
| C25 | H252 | sing | 1.09Å | 1.11Å | |
| C26 | O26 | doub | 1.21Å | 1.23Å | |
| C27 | H271 | sing | 1.09Å | 1.11Å | |
| C27 | H272 | sing | 1.09Å | 1.11Å | |
| C27 | H273 | sing | 1.09Å | 1.11Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 118.7° | 119.5° |
| C2 | C1 | O1 | 123.7° | 120.3° |
| C1 | C2 | C3 | 122.8° | 120.6° |
| C1 | C2 | H2 | 118.9° | 119.7° |
| C6 | C1 | O1 | 117.7° | 120.2° |
| C1 | C6 | C5 | 119.2° | 119.7° |
| C1 | C6 | H6 | 122.1° | 120.1° |
| C1 | O1 | HO1 | 123.7° | 106.8° |
| C3 | C2 | H2 | 118.3° | 119.7° |
| C2 | C3 | C4 | 118.3° | 120.3° |
| C2 | C3 | C10 | 122.3° | 117.9° |
| C4 | C3 | C10 | 119.4° | 121.9° |
| C3 | C4 | C5 | 117.1° | 119.5° |
| C3 | C4 | C13 | 122.6° | 123.8° |
| C3 | C10 | C11 | 116.1° | 112.7° |
| C3 | C10 | H10 | 109.8° | 108.8° |
| C3 | C10 | H102 | 109.8° | 108.8° |
| C5 | C4 | C13 | 120.2° | 116.7° |
| C4 | C5 | C6 | 123.9° | 120.4° |
| C4 | C5 | H5 | 118.4° | 119.9° |
| C4 | C13 | C12 | 115.5° | 112.0° |
| C4 | C13 | C19 | 108.5° | 110.3° |
| C4 | C13 | H131 | 106.0° | 107.5° |
| C6 | C5 | H5 | 117.6° | 119.6° |
| C5 | C6 | H6 | 118.6° | 120.2° |
| C11 | C10 | H10 | 109.8° | 108.9° |
| C11 | C10 | H102 | 109.8° | 108.9° |
| C10 | C11 | C12 | 124.0° | 125.5° |
| C10 | C11 | H11 | 123.0° | 117.2° |
| H10 | C10 | H102 | 100.4° | 108.8° |
| C12 | C11 | H11 | 113.0° | 117.3° |
| C11 | C12 | C13 | 122.1° | 123.7° |
| C11 | C12 | C16 | 125.3° | 121.8° |
| C13 | C12 | C16 | 112.6° | 114.5° |
| C12 | C13 | C19 | 109.6° | 111.7° |
| C12 | C13 | H131 | 104.9° | 107.6° |
| C12 | C16 | C17 | 110.3° | 104.8° |
| C12 | C16 | C24 | 123.9° | 116.1° |
| C12 | C16 | H16 | 96.1° | 111.1° |
| C19 | C13 | H131 | 112.3° | 107.5° |
| C13 | C19 | C18 | 113.8° | 111.6° |
| C13 | C19 | H191 | 110.6° | 109.0° |
| C13 | C19 | H192 | 110.6° | 109.1° |
| C17 | C16 | C24 | 101.6° | 100.7° |
| C17 | C16 | H16 | 120.6° | 112.4° |
| C16 | C17 | C18 | 109.4° | 108.0° |
| C16 | C17 | C26 | 102.1° | 102.7° |
| C16 | C17 | C27 | 112.9° | 108.8° |
| C24 | C16 | H16 | 105.8° | 111.1° |
| C16 | C24 | C25 | 103.4° | 102.4° |
| C16 | C24 | H241 | 114.5° | 110.8° |
| C16 | C24 | H242 | 114.5° | 110.8° |
| C18 | C17 | C26 | 116.7° | 119.0° |
| C18 | C17 | C27 | 110.6° | 108.9° |
| C17 | C18 | C19 | 111.3° | 107.5° |
| C17 | C18 | H181 | 111.6° | 109.9° |
| C17 | C18 | H182 | 111.6° | 109.8° |
| C26 | C17 | C27 | 105.0° | 109.0° |
| C17 | C26 | C25 | 108.7° | 106.6° |
| C17 | C26 | O26 | 125.9° | 126.2° |
| C17 | C27 | H271 | 112.9° | 109.5° |
| C17 | C27 | H272 | 111.0° | 109.4° |
| C17 | C27 | H273 | 111.0° | 109.5° |
| C19 | C18 | H181 | 111.5° | 109.9° |
| C19 | C18 | H182 | 111.5° | 109.8° |
| C18 | C19 | H191 | 110.6° | 109.0° |
| C18 | C19 | H192 | 110.6° | 109.1° |
| H181 | C18 | H182 | 98.8° | 109.8° |
| H191 | C19 | H192 | 99.6° | 109.0° |
| C25 | C24 | H241 | 114.5° | 110.8° |
| C25 | C24 | H242 | 114.6° | 110.9° |
| C24 | C25 | C26 | 103.0° | 106.1° |
| C24 | C25 | H251 | 114.7° | 110.0° |
| C24 | C25 | H252 | 114.7° | 110.0° |
| H241 | C24 | H242 | 95.9° | 110.9° |
| C26 | C25 | H251 | 114.6° | 110.2° |
| C26 | C25 | H252 | 114.7° | 110.3° |
| C25 | C26 | O26 | 125.4° | 127.2° |
| H251 | C25 | H252 | 95.9° | 110.1° |
| H271 | C27 | H272 | 110.9° | 109.5° |
| H271 | C27 | H273 | 110.9° | 109.4° |
| H272 | C27 | H273 | 99.3° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | O1 | 179.9° | 179.9° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.6° |
| C1 | C2 | C3 | C10 | 178.6° | 179.9° |
| C2 | C1 | C6 | C5 | 0.5° | 0.2° |
| C2 | C1 | C6 | H6 | 179.5° | 179.9° |
| C2 | C1 | O1 | HO1 | 180.0° | 90.0° |
| C6 | C1 | C2 | C3 | 0.3° | 0.0° |
| C6 | C1 | C2 | H2 | 179.8° | 179.9° |
| C1 | C6 | C5 | C4 | 0.3° | 0.9° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C1 | C6 | C5 | H5 | 179.6° | 179.9° |
| C6 | C1 | O1 | HO1 | 0.1° | 89.9° |
| O1 | C1 | C2 | C3 | 179.6° | 179.9° |
| O1 | C1 | C2 | H2 | 0.3° | 0.0° |
| O1 | C1 | C6 | C5 | 179.4° | 179.9° |
| O1 | C1 | C6 | H6 | 0.5° | 0.0° |
| C2 | C3 | C4 | C10 | 178.5° | 179.3° |
| C2 | C3 | C4 | C5 | 0.2° | 1.3° |
| C2 | C3 | C4 | C13 | 175.3° | 178.9° |
| C2 | C3 | C10 | C11 | 171.5° | 176.0° |
| C2 | C3 | C10 | H10 | 46.2° | 63.2° |
| C2 | C3 | C10 | H102 | 63.2° | 55.2° |
| H2 | C2 | C3 | C4 | 179.9° | 179.4° |
| H2 | C2 | C3 | C10 | 1.4° | 0.1° |
| C3 | C4 | C5 | C13 | 175.7° | 177.8° |
| C3 | C4 | C5 | C6 | 0.0° | 1.4° |
| C3 | C4 | C5 | H5 | 180.0° | 179.3° |
| C4 | C3 | C10 | C11 | 7.0° | 3.3° |
| C4 | C3 | C10 | H10 | 132.3° | 117.5° |
| C4 | C3 | C10 | H102 | 118.3° | 124.1° |
| C3 | C4 | C13 | C12 | 1.8° | 6.2° |
| C3 | C4 | C13 | C19 | 125.3° | 131.3° |
| C3 | C4 | C13 | H131 | 113.9° | 111.7° |
| C10 | C3 | C4 | C5 | 178.8° | 179.5° |
| C10 | C3 | C4 | C13 | 3.2° | 1.8° |
| C3 | C10 | C11 | H10 | 125.2° | 120.8° |
| C3 | C10 | C11 | H102 | 125.3° | 120.8° |
| C3 | C10 | H10 | H102 | 115.6° | 118.4° |
| C3 | C10 | C11 | C12 | 6.3° | 4.0° |
| C3 | C10 | C11 | H11 | 173.7° | 176.0° |
| C4 | C5 | C6 | H5 | 179.9° | 179.2° |
| C4 | C5 | C6 | H6 | 179.7° | 179.2° |
| C5 | C4 | C13 | C12 | 173.6° | 176.1° |
| C5 | C4 | C13 | C19 | 50.1° | 51.0° |
| C5 | C4 | C13 | H131 | 70.7° | 65.9° |
| C13 | C4 | C5 | C6 | 175.6° | 179.2° |
| C13 | C4 | C5 | H5 | 4.3° | 1.6° |
| C4 | C13 | C12 | C11 | 2.8° | 5.7° |
| C4 | C13 | C12 | C19 | 122.9° | 124.3° |
| C4 | C13 | C12 | H131 | 116.3° | 118.0° |
| C4 | C13 | C12 | C16 | 175.9° | 175.2° |
| C4 | C13 | C19 | H131 | 116.9° | 117.0° |
| C4 | C13 | C19 | C18 | 178.0° | 173.9° |
| C4 | C13 | C19 | H191 | 56.7° | 53.4° |
| C4 | C13 | C19 | H192 | 52.7° | 65.5° |
| H5 | C5 | C6 | H6 | 0.4° | 0.0° |
| C11 | C10 | H10 | H102 | 115.6° | 118.5° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 1.3° | 0.8° |
| C10 | C11 | C12 | C16 | 179.9° | 179.8° |
| H10 | C10 | C11 | C12 | 131.5° | 116.8° |
| H10 | C10 | C11 | H11 | 48.4° | 63.2° |
| H102 | C10 | C11 | C12 | 119.0° | 124.7° |
| H102 | C10 | C11 | H11 | 61.1° | 55.3° |
| C11 | C12 | C13 | C16 | 178.8° | 179.1° |
| C11 | C12 | C13 | C19 | 125.8° | 130.1° |
| C11 | C12 | C13 | H131 | 113.5° | 112.2° |
| C11 | C12 | C16 | C17 | 120.4° | 122.3° |
| C11 | C12 | C16 | C24 | 0.1° | 12.2° |
| C11 | C12 | C16 | H16 | 113.8° | 116.1° |
| H11 | C11 | C12 | C13 | 178.6° | 179.2° |
| H11 | C11 | C12 | C16 | 0.1° | 0.2° |
| C12 | C13 | C19 | H131 | 116.2° | 117.7° |
| C13 | C12 | C16 | C17 | 58.3° | 58.6° |
| C13 | C12 | C16 | C24 | 178.8° | 168.7° |
| C13 | C12 | C16 | H16 | 67.5° | 63.0° |
| C12 | C13 | C19 | C18 | 51.0° | 48.6° |
| C12 | C13 | C19 | H191 | 176.3° | 71.9° |
| C12 | C13 | C19 | H192 | 74.3° | 169.2° |
| C16 | C12 | C13 | C19 | 53.0° | 50.9° |
| C16 | C12 | C13 | H131 | 67.8° | 66.8° |
| C12 | C16 | C17 | C24 | 133.1° | 120.9° |
| C12 | C16 | C17 | H16 | 110.5° | 120.8° |
| C12 | C16 | C24 | H16 | 108.9° | 128.3° |
| C12 | C16 | C17 | C18 | 59.1° | 67.1° |
| C12 | C16 | C17 | C26 | 176.7° | 166.4° |
| C12 | C16 | C17 | C27 | 64.5° | 51.0° |
| C12 | C16 | C24 | C25 | 168.8° | 154.3° |
| C12 | C16 | C24 | H241 | 43.5° | 36.0° |
| C12 | C16 | C24 | H242 | 65.9° | 87.5° |
| C13 | C19 | C18 | C17 | 54.4° | 58.0° |
| C13 | C19 | C18 | H191 | 125.3° | 120.5° |
| C13 | C19 | C18 | H192 | 125.3° | 120.6° |
| C13 | C19 | C18 | H181 | 179.7° | 177.6° |
| C13 | C19 | C18 | H182 | 70.9° | 61.4° |
| C13 | C19 | H191 | H192 | 116.4° | 119.0° |
| H131 | C13 | C19 | C18 | 65.2° | 69.1° |
| H131 | C13 | C19 | H191 | 60.1° | 170.4° |
| H131 | C13 | C19 | H192 | 169.5° | 51.5° |
| C17 | C16 | C24 | H16 | 126.7° | 119.3° |
| C16 | C17 | C18 | C26 | 115.2° | 116.4° |
| C16 | C17 | C18 | C27 | 124.9° | 118.0° |
| C16 | C17 | C26 | C27 | 118.0° | 115.3° |
| C16 | C17 | C18 | C19 | 56.9° | 68.2° |
| C16 | C17 | C18 | H181 | 177.8° | 172.2° |
| C16 | C17 | C18 | H182 | 68.3° | 51.3° |
| C17 | C16 | C24 | C25 | 44.4° | 41.8° |
| C17 | C16 | C24 | H241 | 80.9° | 76.4° |
| C17 | C16 | C24 | H242 | 169.7° | 160.1° |
| C16 | C17 | C26 | C25 | 26.0° | 31.0° |
| C16 | C17 | C26 | O26 | 155.8° | 149.2° |
| C16 | C17 | C27 | H271 | 180.0° | 176.7° |
| C16 | C17 | C27 | H272 | 54.7° | 56.7° |
| C16 | C17 | C27 | H273 | 54.7° | 63.3° |
| C24 | C16 | C17 | C18 | 167.8° | 172.1° |
| C24 | C16 | C17 | C26 | 43.6° | 45.5° |
| C24 | C16 | C17 | C27 | 68.5° | 69.9° |
| C16 | C24 | C25 | H241 | 125.2° | 118.2° |
| C16 | C24 | C25 | H242 | 125.3° | 118.2° |
| C16 | C24 | H241 | H242 | 120.4° | 123.5° |
| C16 | C24 | C25 | C26 | 28.2° | 23.7° |
| C16 | C24 | C25 | H251 | 153.4° | 142.9° |
| C16 | C24 | C25 | H252 | 97.0° | 95.6° |
| H16 | C16 | C17 | C18 | 51.4° | 53.7° |
| H16 | C16 | C17 | C26 | 72.8° | 72.8° |
| H16 | C16 | C17 | C27 | 175.1° | 171.8° |
| H16 | C16 | C24 | C25 | 82.4° | 77.5° |
| H16 | C16 | C24 | H241 | 152.4° | 164.3° |
| H16 | C16 | C24 | H242 | 43.0° | 40.8° |
| C18 | C17 | C26 | C27 | 122.9° | 125.6° |
| C17 | C18 | C19 | H181 | 125.3° | 119.6° |
| C17 | C18 | C19 | H182 | 125.3° | 119.4° |
| C17 | C18 | H181 | H182 | 117.5° | 120.9° |
| C17 | C18 | C19 | H191 | 179.7° | 62.5° |
| C17 | C18 | C19 | H192 | 70.9° | 178.6° |
| C18 | C17 | C26 | C25 | 145.2° | 150.2° |
| C18 | C17 | C26 | O26 | 36.6° | 30.1° |
| C18 | C17 | C27 | H271 | 57.0° | 59.2° |
| C18 | C17 | C27 | H272 | 68.2° | 60.7° |
| C18 | C17 | C27 | H273 | 177.6° | 179.2° |
| C26 | C17 | C18 | C19 | 172.1° | 175.4° |
| C26 | C17 | C18 | H181 | 62.6° | 55.8° |
| C26 | C17 | C18 | H182 | 46.8° | 65.1° |
| C17 | C26 | C25 | C24 | 0.6° | 4.8° |
| C17 | C26 | C25 | O26 | 178.2° | 179.7° |
| C17 | C26 | C25 | H251 | 125.8° | 114.3° |
| C17 | C26 | C25 | H252 | 124.7° | 123.9° |
| C26 | C17 | C27 | H271 | 69.7° | 72.0° |
| C26 | C17 | C27 | H272 | 165.1° | 168.0° |
| C26 | C17 | C27 | H273 | 55.7° | 47.9° |
| C27 | C17 | C18 | C19 | 68.0° | 49.8° |
| C27 | C17 | C18 | H181 | 57.2° | 69.8° |
| C27 | C17 | C18 | H182 | 166.7° | 169.3° |
| C27 | C17 | C26 | C25 | 91.9° | 84.2° |
| C27 | C17 | C26 | O26 | 86.3° | 95.5° |
| C17 | C27 | H271 | H272 | 125.3° | 119.9° |
| C17 | C27 | H271 | H273 | 125.4° | 120.0° |
| C17 | C27 | H272 | H273 | 116.9° | 120.0° |
| C19 | C18 | H181 | H182 | 117.4° | 120.9° |
| C18 | C19 | H191 | H192 | 116.5° | 118.9° |
| H181 | C18 | C19 | H191 | 55.1° | 57.1° |
| H181 | C18 | C19 | H192 | 54.4° | 61.7° |
| H182 | C18 | C19 | H191 | 54.4° | 178.1° |
| H182 | C18 | C19 | H192 | 163.8° | 59.2° |
| C25 | C24 | H241 | H242 | 120.5° | 123.6° |
| C24 | C25 | C26 | H251 | 125.2° | 119.1° |
| C24 | C25 | C26 | H252 | 125.3° | 119.1° |
| C24 | C25 | H251 | H252 | 120.6° | 121.5° |
| C24 | C25 | C26 | O26 | 177.6° | 175.5° |
| H241 | C24 | C25 | C26 | 97.0° | 94.5° |
| H241 | C24 | C25 | H251 | 28.2° | 24.7° |
| H241 | C24 | C25 | H252 | 137.7° | 146.2° |
| H242 | C24 | C25 | C26 | 153.5° | 141.9° |
| H242 | C24 | C25 | H251 | 81.3° | 98.8° |
| H242 | C24 | C25 | H252 | 28.3° | 22.7° |
| C26 | C25 | H251 | H252 | 120.6° | 121.9° |
| H251 | C25 | C26 | O26 | 52.4° | 65.4° |
| H252 | C25 | C26 | O26 | 57.1° | 56.4° |
| H271 | C27 | H272 | H273 | 116.8° | 120.0° |
