EQU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.36Å | 1.37Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.43Å | Aromatic |
| C1 | O1 | sing | 1.36Å | 1.30Å | |
| C2 | C3 | sing | 1.41Å | 1.41Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.41Å | 1.48Å | Aromatic |
| C3 | C10 | sing | 1.41Å | 1.44Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.39Å | Aromatic |
| C4 | C13 | sing | 1.41Å | 1.41Å | Aromatic |
| C5 | C6 | doub | 1.36Å | 1.38Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C10 | C11 | doub | 1.36Å | 1.42Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C11 | C12 | sing | 1.39Å | 1.43Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C12 | C13 | doub | 1.36Å | 1.45Å | Aromatic |
| C12 | C16 | sing | 1.49Å | 1.47Å | |
| C13 | C19 | sing | 1.50Å | 1.52Å | |
| C16 | C17 | sing | 1.55Å | 1.54Å | |
| C16 | C24 | sing | 1.53Å | 1.55Å | |
| C16 | H16 | sing | 1.09Å | 1.11Å | |
| C17 | C18 | sing | 1.51Å | 1.55Å | |
| C17 | C26 | sing | 1.50Å | 1.52Å | |
| C17 | C27 | sing | 1.53Å | 1.55Å | |
| C18 | C19 | sing | 1.53Å | 1.54Å | |
| C18 | H181 | sing | 1.09Å | 1.11Å | |
| C18 | H182 | sing | 1.09Å | 1.11Å | |
| C19 | H191 | sing | 1.09Å | 1.11Å | |
| C19 | H192 | sing | 1.09Å | 1.11Å | |
| C24 | C25 | sing | 1.55Å | 1.56Å | |
| C24 | H241 | sing | 1.09Å | 1.11Å | |
| C24 | H242 | sing | 1.09Å | 1.12Å | |
| C25 | C26 | sing | 1.54Å | 1.57Å | |
| C25 | H251 | sing | 1.09Å | 1.12Å | |
| C25 | H252 | sing | 1.09Å | 1.12Å | |
| C26 | O26 | doub | 1.21Å | 1.20Å | |
| C27 | H271 | sing | 1.09Å | 1.11Å | |
| C27 | H272 | sing | 1.09Å | 1.11Å | |
| C27 | H273 | sing | 1.09Å | 1.12Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 121.5° | 120.8° |
| C2 | C1 | O1 | 116.3° | 119.6° |
| C1 | C2 | C3 | 117.7° | 119.6° |
| C1 | C2 | H2 | 119.9° | 120.2° |
| C6 | C1 | O1 | 122.2° | 119.6° |
| C1 | C6 | C5 | 122.1° | 120.9° |
| C1 | C6 | H6 | 121.1° | 119.5° |
| C1 | O1 | HO1 | 116.3° | 106.8° |
| C3 | C2 | H2 | 122.5° | 120.2° |
| C2 | C3 | C4 | 120.9° | 119.5° |
| C2 | C3 | C10 | 117.4° | 121.2° |
| C4 | C3 | C10 | 121.8° | 119.3° |
| C3 | C4 | C5 | 119.1° | 119.4° |
| C3 | C4 | C13 | 118.9° | 120.2° |
| C3 | C10 | C11 | 118.3° | 119.2° |
| C3 | C10 | H10 | 121.6° | 120.3° |
| C5 | C4 | C13 | 122.0° | 120.4° |
| C4 | C5 | C6 | 118.7° | 119.7° |
| C4 | C5 | H5 | 121.1° | 120.1° |
| C4 | C13 | C12 | 118.6° | 118.5° |
| C4 | C13 | C19 | 118.1° | 117.3° |
| C6 | C5 | H5 | 120.2° | 120.1° |
| C5 | C6 | H6 | 116.9° | 119.6° |
| C11 | C10 | H10 | 120.2° | 120.5° |
| C10 | C11 | C12 | 120.0° | 121.6° |
| C10 | C11 | H11 | 119.7° | 119.1° |
| C12 | C11 | H11 | 120.4° | 119.4° |
| C11 | C12 | C13 | 122.5° | 121.2° |
| C11 | C12 | C16 | 117.7° | 119.6° |
| C13 | C12 | C16 | 119.8° | 119.2° |
| C12 | C13 | C19 | 123.3° | 124.2° |
| C12 | C16 | C17 | 112.1° | 107.3° |
| C12 | C16 | C24 | 118.2° | 117.1° |
| C12 | C16 | H16 | 99.0° | 110.0° |
| C13 | C19 | C18 | 114.8° | 113.2° |
| C13 | C19 | H191 | 110.2° | 108.7° |
| C13 | C19 | H192 | 110.3° | 108.8° |
| C17 | C16 | C24 | 100.6° | 102.1° |
| C17 | C16 | H16 | 117.1° | 110.0° |
| C16 | C17 | C18 | 111.6° | 106.2° |
| C16 | C17 | C26 | 95.7° | 103.3° |
| C16 | C17 | C27 | 111.6° | 109.7° |
| C24 | C16 | H16 | 110.8° | 110.0° |
| C16 | C24 | C25 | 99.4° | 102.3° |
| C16 | C24 | H241 | 116.1° | 110.8° |
| C16 | C24 | H242 | 116.1° | 110.9° |
| C18 | C17 | C26 | 119.3° | 117.8° |
| C18 | C17 | C27 | 109.9° | 109.7° |
| C17 | C18 | C19 | 112.3° | 106.9° |
| C17 | C18 | H181 | 111.1° | 109.9° |
| C17 | C18 | H182 | 111.1° | 109.9° |
| C26 | C17 | C27 | 107.9° | 109.7° |
| C17 | C26 | C25 | 110.1° | 105.7° |
| C17 | C26 | O26 | 124.2° | 127.2° |
| C17 | C27 | H271 | 111.6° | 109.5° |
| C17 | C27 | H272 | 111.4° | 109.4° |
| C17 | C27 | H273 | 111.4° | 109.5° |
| C19 | C18 | H181 | 111.2° | 110.0° |
| C19 | C18 | H182 | 111.2° | 110.0° |
| C18 | C19 | H191 | 110.2° | 108.8° |
| C18 | C19 | H192 | 110.2° | 108.7° |
| H181 | C18 | H182 | 99.2° | 110.0° |
| H191 | C19 | H192 | 100.1° | 108.6° |
| C25 | C24 | H241 | 116.0° | 110.8° |
| C25 | C24 | H242 | 116.1° | 110.8° |
| C24 | C25 | C26 | 100.4° | 106.5° |
| C24 | C25 | H251 | 115.7° | 110.0° |
| C24 | C25 | H252 | 115.7° | 110.1° |
| H241 | C24 | H242 | 94.3° | 110.8° |
| C26 | C25 | H251 | 115.7° | 110.7° |
| C26 | C25 | H252 | 115.7° | 109.5° |
| C25 | C26 | O26 | 125.7° | 127.1° |
| H251 | C25 | H252 | 94.7° | 110.0° |
| H271 | C27 | H272 | 111.5° | 109.5° |
| H271 | C27 | H273 | 111.4° | 109.5° |
| H272 | C27 | H273 | 98.9° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | O1 | 179.9° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.1° | 0.1° |
| C1 | C2 | C3 | C10 | 179.7° | 179.9° |
| C2 | C1 | C6 | C5 | 0.1° | 0.1° |
| C2 | C1 | C6 | H6 | 179.9° | 179.9° |
| C2 | C1 | O1 | HO1 | 180.0° | 90.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C6 | C1 | C2 | H2 | 179.9° | 179.9° |
| C1 | C6 | C5 | C4 | 0.0° | 0.1° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | H5 | 180.0° | 180.0° |
| C6 | C1 | O1 | HO1 | 0.1° | 90.0° |
| O1 | C1 | C2 | C3 | 180.0° | 180.0° |
| O1 | C1 | C2 | H2 | 0.0° | 0.1° |
| O1 | C1 | C6 | C5 | 180.0° | 179.9° |
| O1 | C1 | C6 | H6 | 0.0° | 0.1° |
| C2 | C3 | C4 | C10 | 179.8° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.2° |
| C2 | C3 | C4 | C13 | 179.8° | 179.6° |
| C2 | C3 | C10 | C11 | 179.7° | 179.3° |
| C2 | C3 | C10 | H10 | 0.3° | 0.6° |
| H2 | C2 | C3 | C4 | 179.8° | 179.8° |
| H2 | C2 | C3 | C10 | 0.3° | 0.2° |
| C3 | C4 | C5 | C13 | 179.7° | 179.7° |
| C3 | C4 | C5 | C6 | 0.0° | 0.1° |
| C3 | C4 | C5 | H5 | 180.0° | 179.8° |
| C4 | C3 | C10 | C11 | 0.2° | 0.7° |
| C4 | C3 | C10 | H10 | 179.8° | 179.4° |
| C3 | C4 | C13 | C12 | 0.2° | 1.9° |
| C3 | C4 | C13 | C19 | 179.9° | 178.0° |
| C10 | C3 | C4 | C5 | 179.7° | 179.8° |
| C10 | C3 | C4 | C13 | 0.0° | 0.5° |
| C3 | C10 | C11 | H10 | 180.0° | 179.9° |
| C3 | C10 | C11 | C12 | 0.1° | 0.4° |
| C3 | C10 | C11 | H11 | 179.9° | 179.5° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | H6 | 180.0° | 179.9° |
| C5 | C4 | C13 | C12 | 179.5° | 178.4° |
| C5 | C4 | C13 | C19 | 0.3° | 1.7° |
| C13 | C4 | C5 | C6 | 179.8° | 179.7° |
| C13 | C4 | C5 | H5 | 0.2° | 0.4° |
| C4 | C13 | C12 | C11 | 0.3° | 2.2° |
| C4 | C13 | C12 | C19 | 179.8° | 179.9° |
| C4 | C13 | C12 | C16 | 179.9° | 176.5° |
| C4 | C13 | C19 | C18 | 179.5° | 173.8° |
| C4 | C13 | C19 | H191 | 54.3° | 65.1° |
| C4 | C13 | C19 | H192 | 55.3° | 52.9° |
| H5 | C5 | C6 | H6 | 0.0° | 0.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.1° | 1.1° |
| C10 | C11 | C12 | C16 | 179.9° | 177.6° |
| H10 | C10 | C11 | C12 | 179.9° | 179.7° |
| H10 | C10 | C11 | H11 | 0.1° | 0.4° |
| C11 | C12 | C13 | C16 | 179.8° | 178.7° |
| C11 | C12 | C13 | C19 | 179.9° | 177.7° |
| C11 | C12 | C16 | C17 | 152.6° | 148.0° |
| C11 | C12 | C16 | C24 | 36.2° | 34.1° |
| C11 | C12 | C16 | H16 | 83.3° | 92.4° |
| H11 | C11 | C12 | C13 | 179.9° | 179.0° |
| H11 | C11 | C12 | C16 | 0.1° | 2.3° |
| C13 | C12 | C16 | C17 | 27.3° | 33.2° |
| C13 | C12 | C16 | C24 | 143.6° | 147.1° |
| C13 | C12 | C16 | H16 | 96.9° | 86.4° |
| C12 | C13 | C19 | C18 | 0.3° | 6.3° |
| C12 | C13 | C19 | H191 | 125.5° | 114.8° |
| C12 | C13 | C19 | H192 | 124.9° | 127.2° |
| C16 | C12 | C13 | C19 | 0.1° | 3.6° |
| C12 | C16 | C17 | C24 | 126.5° | 123.7° |
| C12 | C16 | C17 | H16 | 113.4° | 119.6° |
| C12 | C16 | C24 | H16 | 113.2° | 126.5° |
| C12 | C16 | C17 | C18 | 55.2° | 67.1° |
| C12 | C16 | C17 | C26 | 179.9° | 168.3° |
| C12 | C16 | C17 | C27 | 68.3° | 51.4° |
| C12 | C16 | C24 | C25 | 178.5° | 157.3° |
| C12 | C16 | C24 | H241 | 53.3° | 39.1° |
| C12 | C16 | C24 | H242 | 56.2° | 84.4° |
| C13 | C19 | C18 | C17 | 28.0° | 39.4° |
| C13 | C19 | C18 | H191 | 125.2° | 121.0° |
| C13 | C19 | C18 | H192 | 125.2° | 121.0° |
| C13 | C19 | C18 | H181 | 153.2° | 158.7° |
| C13 | C19 | C18 | H182 | 97.3° | 80.0° |
| C13 | C19 | H191 | H192 | 116.1° | 118.2° |
| C17 | C16 | C24 | H16 | 124.5° | 116.7° |
| C16 | C17 | C18 | C26 | 110.3° | 115.0° |
| C16 | C17 | C18 | C27 | 124.4° | 118.5° |
| C16 | C17 | C26 | C27 | 114.9° | 116.9° |
| C16 | C17 | C18 | C19 | 55.7° | 70.4° |
| C16 | C17 | C18 | H181 | 179.0° | 170.2° |
| C16 | C17 | C18 | H182 | 69.6° | 49.0° |
| C17 | C16 | C24 | C25 | 56.2° | 40.6° |
| C17 | C16 | C24 | H241 | 69.1° | 77.6° |
| C17 | C16 | C24 | H242 | 178.6° | 158.8° |
| C16 | C17 | C26 | C25 | 32.6° | 30.1° |
| C16 | C17 | C26 | O26 | 147.3° | 150.2° |
| C16 | C17 | C27 | H271 | 179.9° | 175.6° |
| C16 | C17 | C27 | H272 | 54.7° | 55.5° |
| C16 | C17 | C27 | H273 | 54.8° | 64.4° |
| C24 | C16 | C17 | C18 | 178.3° | 169.2° |
| C24 | C16 | C17 | C26 | 53.6° | 44.7° |
| C24 | C16 | C17 | C27 | 58.2° | 72.3° |
| C16 | C24 | C25 | H241 | 125.3° | 118.2° |
| C16 | C24 | C25 | H242 | 125.3° | 118.3° |
| C16 | C24 | H241 | H242 | 121.9° | 123.6° |
| C16 | C24 | C25 | C26 | 33.0° | 22.6° |
| C16 | C24 | C25 | H251 | 158.3° | 142.6° |
| C16 | C24 | C25 | H252 | 92.3° | 96.0° |
| H16 | C16 | C17 | C18 | 58.2° | 52.4° |
| H16 | C16 | C17 | C26 | 66.5° | 72.1° |
| H16 | C16 | C17 | C27 | 178.3° | 171.0° |
| H16 | C16 | C24 | C25 | 68.3° | 76.2° |
| H16 | C16 | C24 | H241 | 166.4° | 165.6° |
| H16 | C16 | C24 | H242 | 56.9° | 42.1° |
| C18 | C17 | C26 | C27 | 126.3° | 126.5° |
| C17 | C18 | C19 | H181 | 125.2° | 119.3° |
| C17 | C18 | C19 | H182 | 125.3° | 119.3° |
| C17 | C18 | H181 | H182 | 117.0° | 121.2° |
| C17 | C18 | C19 | H191 | 153.2° | 81.6° |
| C17 | C18 | C19 | H192 | 97.3° | 160.3° |
| C18 | C17 | C26 | C25 | 151.4° | 146.7° |
| C18 | C17 | C26 | O26 | 28.5° | 33.6° |
| C18 | C17 | C27 | H271 | 55.6° | 59.3° |
| C18 | C17 | C27 | H272 | 69.7° | 60.8° |
| C18 | C17 | C27 | H273 | 179.2° | 179.3° |
| C26 | C17 | C18 | C19 | 166.0° | 174.6° |
| C26 | C17 | C18 | H181 | 68.7° | 55.2° |
| C26 | C17 | C18 | H182 | 40.7° | 66.0° |
| C17 | C26 | C25 | C24 | 0.2° | 4.9° |
| C17 | C26 | C25 | O26 | 179.9° | 179.7° |
| C17 | C26 | C25 | H251 | 125.5° | 114.7° |
| C17 | C26 | C25 | H252 | 125.1° | 123.8° |
| C26 | C17 | C27 | H271 | 76.0° | 71.6° |
| C26 | C17 | C27 | H272 | 158.6° | 168.4° |
| C26 | C17 | C27 | H273 | 49.1° | 48.4° |
| C27 | C17 | C18 | C19 | 68.7° | 48.1° |
| C27 | C17 | C18 | H181 | 56.6° | 71.2° |
| C27 | C17 | C18 | H182 | 166.0° | 167.5° |
| C27 | C17 | C26 | C25 | 82.3° | 86.8° |
| C27 | C17 | C26 | O26 | 97.8° | 92.9° |
| C17 | C27 | H271 | H272 | 125.3° | 120.0° |
| C17 | C27 | H271 | H273 | 125.2° | 120.0° |
| C17 | C27 | H272 | H273 | 117.3° | 120.0° |
| C19 | C18 | H181 | H182 | 117.1° | 121.3° |
| C18 | C19 | H191 | H192 | 116.1° | 118.1° |
| H181 | C18 | C19 | H191 | 81.6° | 37.7° |
| H181 | C18 | C19 | H192 | 28.0° | 80.3° |
| H182 | C18 | C19 | H191 | 27.9° | 159.0° |
| H182 | C18 | C19 | H192 | 137.5° | 41.0° |
| C25 | C24 | H241 | H242 | 121.8° | 123.5° |
| C24 | C25 | C26 | H251 | 125.3° | 119.6° |
| C24 | C25 | C26 | H252 | 125.3° | 118.9° |
| C24 | C25 | H251 | H252 | 121.5° | 121.4° |
| C24 | C25 | C26 | O26 | 180.0° | 175.4° |
| H241 | C24 | C25 | C26 | 92.3° | 95.6° |
| H241 | C24 | C25 | H251 | 33.0° | 24.4° |
| H241 | C24 | C25 | H252 | 142.4° | 145.8° |
| H242 | C24 | C25 | C26 | 158.3° | 140.9° |
| H242 | C24 | C25 | H251 | 76.4° | 99.1° |
| H242 | C24 | C25 | H252 | 33.0° | 22.3° |
| C26 | C25 | H251 | H252 | 121.5° | 121.1° |
| H251 | C25 | C26 | O26 | 54.7° | 64.9° |
| H252 | C25 | C26 | O26 | 54.7° | 56.5° |
| H271 | C27 | H272 | H273 | 117.3° | 120.0° |
