OFF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.40Å | 1.40Å | Aromatic |
| C19 | H19 | sing | 1.09Å | 1.08Å | |
| C20 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | H20 | sing | 1.09Å | 1.08Å | |
| C21 | C22 | sing | 1.40Å | 1.39Å | Aromatic |
| C21 | O10 | sing | 1.36Å | 1.36Å | |
| O10 | HO10 | sing | 0.97Å | 0.95Å | |
| C22 | C23 | doub | 1.40Å | 1.40Å | Aromatic |
| C22 | H22 | sing | 1.09Å | 1.08Å | |
| C23 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C23 | H23 | sing | 1.09Å | 1.08Å | |
| C18 | C17 | sing | 1.47Å | 1.40Å | |
| C17 | C16 | doub | 1.34Å | 1.40Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C16 | C15 | sing | 1.48Å | 1.40Å | |
| C16 | H161 | sing | 1.08Å | 1.10Å | |
| C15 | O9 | doub | 1.22Å | 1.23Å | |
| C15 | O8 | sing | 1.36Å | 1.37Å | |
| O8 | C12 | sing | 1.43Å | 1.45Å | |
| C12 | C13 | sing | 1.53Å | 1.55Å | |
| C12 | C10 | sing | 1.54Å | 1.53Å | |
| C12 | H12 | sing | 1.10Å | 1.10Å | |
| C13 | C14 | sing | 1.51Å | 1.54Å | |
| C13 | H131 | sing | 1.10Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C14 | O7 | doub | 1.22Å | 1.25Å | |
| C14 | O6 | sing | 1.36Å | 1.26Å | |
| O6 | HO6 | sing | 0.98Å | 0.95Å | |
| C10 | C11 | sing | 1.52Å | 1.54Å | |
| C10 | O3 | sing | 1.43Å | 1.44Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | O5 | doub | 1.22Å | 1.25Å | |
| C11 | O4 | sing | 1.36Å | 1.25Å | |
| O4 | HO4 | sing | 0.98Å | 0.95Å | |
| O3 | C9 | sing | 1.36Å | 1.37Å | |
| C9 | C8 | sing | 1.48Å | 1.39Å | |
| C9 | O2 | doub | 1.22Å | 1.23Å | |
| C8 | C7 | doub | 1.34Å | 1.39Å | |
| C8 | H81 | sing | 1.08Å | 1.10Å | |
| C7 | C4 | sing | 1.47Å | 1.39Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C4 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.09Å | 1.08Å | |
| C6 | C1 | doub | 1.40Å | 1.40Å | Aromatic |
| C6 | H6 | sing | 1.09Å | 1.08Å | |
| C1 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | O1 | sing | 1.36Å | 1.36Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C2 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.09Å | 1.08Å | |
| C3 | H3 | sing | 1.09Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C19 | C20 | 120.3° | 119.4° |
| C18 | C19 | H19 | 119.9° | 121.5° |
| C19 | C18 | C23 | 119.4° | 121.4° |
| C19 | C18 | C17 | 121.5° | 119.3° |
| C20 | C19 | H19 | 119.8° | 119.1° |
| C19 | C20 | C21 | 120.0° | 120.0° |
| C19 | C20 | H20 | 120.0° | 119.7° |
| C21 | C20 | H20 | 120.0° | 120.3° |
| C20 | C21 | C22 | 119.9° | 120.0° |
| C20 | C21 | O10 | 120.4° | 120.0° |
| C22 | C21 | O10 | 119.7° | 119.9° |
| C21 | C22 | C23 | 120.0° | 120.0° |
| C21 | C22 | H22 | 120.0° | 120.4° |
| C21 | O10 | HO10 | 109.5° | 110.3° |
| C23 | C22 | H22 | 120.0° | 119.6° |
| C22 | C23 | C18 | 120.5° | 119.3° |
| C22 | C23 | H23 | 119.7° | 119.1° |
| C18 | C23 | H23 | 119.8° | 121.6° |
| C23 | C18 | C17 | 119.1° | 119.3° |
| C18 | C17 | C16 | 121.6° | 124.6° |
| C18 | C17 | H171 | 105.7° | 115.2° |
| C16 | C17 | H171 | 105.6° | 120.2° |
| C17 | C16 | C15 | 123.2° | 119.5° |
| C17 | C16 | H161 | 105.1° | 122.6° |
| C15 | C16 | H161 | 105.1° | 117.9° |
| C16 | C15 | O9 | 120.6° | 125.5° |
| C16 | C15 | O8 | 118.0° | 107.6° |
| O9 | C15 | O8 | 121.4° | 126.9° |
| C15 | O8 | C12 | 119.7° | 115.5° |
| O8 | C12 | C13 | 108.5° | 107.5° |
| O8 | C12 | C10 | 110.7° | 109.7° |
| O8 | C12 | H12 | 108.7° | 106.0° |
| C13 | C12 | C10 | 107.7° | 115.2° |
| C13 | C12 | H12 | 111.7° | 109.2° |
| C12 | C13 | C14 | 114.3° | 113.4° |
| C12 | C13 | H131 | 107.9° | 109.2° |
| C12 | C13 | H132 | 106.8° | 110.3° |
| C10 | C12 | H12 | 109.5° | 108.8° |
| C12 | C10 | C11 | 111.6° | 113.7° |
| C12 | C10 | O3 | 110.0° | 107.4° |
| C12 | C10 | H10 | 106.8° | 112.0° |
| C14 | C13 | H131 | 107.9° | 107.3° |
| C14 | C13 | H132 | 106.8° | 109.8° |
| C13 | C14 | O7 | 117.6° | 125.4° |
| C13 | C14 | O6 | 116.5° | 111.6° |
| H131 | C13 | H132 | 113.3° | 106.6° |
| O7 | C14 | O6 | 125.9° | 123.0° |
| C14 | O6 | HO6 | 109.5° | 115.1° |
| C11 | C10 | O3 | 106.6° | 106.6° |
| C11 | C10 | H10 | 110.2° | 110.0° |
| C10 | C11 | O5 | 118.2° | 124.6° |
| C10 | C11 | O4 | 117.6° | 112.4° |
| O3 | C10 | H10 | 111.7° | 106.8° |
| C10 | O3 | C9 | 117.4° | 115.6° |
| O5 | C11 | O4 | 124.2° | 122.9° |
| C11 | O4 | HO4 | 109.5° | 115.3° |
| O3 | C9 | C8 | 116.7° | 107.8° |
| O3 | C9 | O2 | 122.1° | 126.8° |
| C8 | C9 | O2 | 121.2° | 125.4° |
| C9 | C8 | C7 | 122.5° | 119.5° |
| C9 | C8 | H81 | 105.3° | 117.9° |
| C7 | C8 | H81 | 105.3° | 122.6° |
| C8 | C7 | C4 | 121.1° | 124.6° |
| C8 | C7 | H71 | 105.8° | 120.2° |
| C4 | C7 | H71 | 105.8° | 115.2° |
| C7 | C4 | C3 | 120.6° | 119.3° |
| C7 | C4 | C5 | 119.4° | 119.3° |
| C3 | C4 | C5 | 119.9° | 121.4° |
| C4 | C3 | C2 | 120.0° | 119.3° |
| C4 | C3 | H3 | 120.0° | 121.5° |
| C4 | C5 | C6 | 120.1° | 119.3° |
| C4 | C5 | H5 | 120.0° | 121.6° |
| C6 | C5 | H5 | 120.0° | 119.1° |
| C5 | C6 | C1 | 119.9° | 120.0° |
| C5 | C6 | H6 | 120.1° | 119.7° |
| C1 | C6 | H6 | 120.0° | 120.3° |
| C6 | C1 | C2 | 120.1° | 120.0° |
| C6 | C1 | O1 | 119.8° | 120.0° |
| C2 | C1 | O1 | 120.1° | 120.0° |
| C1 | C2 | C3 | 120.0° | 120.0° |
| C1 | C2 | H2 | 120.0° | 120.3° |
| C1 | O1 | HO1 | 109.5° | 110.3° |
| C3 | C2 | H2 | 120.0° | 119.7° |
| C2 | C3 | H3 | 120.0° | 119.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.2° | 0.0° |
| C18 | C19 | C20 | H20 | 179.8° | 180.0° |
| C19 | C18 | C23 | C22 | 0.1° | 0.1° |
| C19 | C18 | C23 | C17 | 179.9° | 180.0° |
| C19 | C18 | C23 | H23 | 179.9° | 180.0° |
| C19 | C18 | C17 | C16 | 26.5° | 20.0° |
| C19 | C18 | C17 | H171 | 93.5° | 161.2° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.1° | 0.0° |
| C19 | C20 | C21 | O10 | 180.0° | 180.0° |
| C20 | C19 | C18 | C23 | 0.1° | 0.0° |
| C20 | C19 | C18 | C17 | 179.8° | 180.0° |
| H19 | C19 | C20 | C21 | 179.8° | 180.0° |
| H19 | C19 | C20 | H20 | 0.2° | 0.0° |
| H19 | C19 | C18 | C23 | 179.9° | 180.0° |
| H19 | C19 | C18 | C17 | 0.2° | 0.0° |
| C20 | C21 | C22 | O10 | 179.9° | 180.0° |
| C20 | C21 | O10 | HO10 | 118.5° | 7.3° |
| C20 | C21 | C22 | C23 | 0.1° | 0.1° |
| C20 | C21 | C22 | H22 | 179.9° | 180.0° |
| H20 | C20 | C21 | C22 | 179.9° | 180.0° |
| H20 | C20 | C21 | O10 | 0.0° | 0.0° |
| C22 | C21 | O10 | HO10 | 61.4° | 172.6° |
| C21 | C22 | C23 | H22 | 180.0° | 179.9° |
| C21 | C22 | C23 | C18 | 0.2° | 0.1° |
| C21 | C22 | C23 | H23 | 179.8° | 180.0° |
| O10 | C21 | C22 | C23 | 179.8° | 180.0° |
| O10 | C21 | C22 | H22 | 0.2° | 0.0° |
| C22 | C23 | C18 | H23 | 180.0° | 180.0° |
| C22 | C23 | C18 | C17 | 180.0° | 179.9° |
| H22 | C22 | C23 | C18 | 179.8° | 180.0° |
| H22 | C22 | C23 | H23 | 0.2° | 0.0° |
| C23 | C18 | C17 | C16 | 153.4° | 160.0° |
| C23 | C18 | C17 | H171 | 86.6° | 18.8° |
| H23 | C23 | C18 | C17 | 0.0° | 0.0° |
| C18 | C17 | C16 | H171 | 120.0° | 178.8° |
| C18 | C17 | C16 | C15 | 179.8° | 179.5° |
| C18 | C17 | C16 | H161 | 60.2° | 0.2° |
| C17 | C16 | C15 | H161 | 120.0° | 179.3° |
| C17 | C16 | C15 | O9 | 0.9° | 0.6° |
| C17 | C16 | C15 | O8 | 179.5° | 179.4° |
| H171 | C17 | C16 | C15 | 59.8° | 0.8° |
| H171 | C17 | C16 | H161 | 179.8° | 178.5° |
| C16 | C15 | O9 | O8 | 179.6° | 180.0° |
| C16 | C15 | O8 | C12 | 168.9° | 179.9° |
| H161 | C16 | C15 | O9 | 119.1° | 179.9° |
| H161 | C16 | C15 | O8 | 60.5° | 0.1° |
| O9 | C15 | O8 | C12 | 10.7° | 0.1° |
| C15 | O8 | C12 | C13 | 152.0° | 176.7° |
| C15 | O8 | C12 | C10 | 90.0° | 57.4° |
| C15 | O8 | C12 | H12 | 30.3° | 60.0° |
| O8 | C12 | C13 | C10 | 119.9° | 122.6° |
| O8 | C12 | C13 | H12 | 119.8° | 114.6° |
| O8 | C12 | C10 | H12 | 119.9° | 115.6° |
| O8 | C12 | C13 | C14 | 77.8° | 54.6° |
| O8 | C12 | C13 | H131 | 162.2° | 65.0° |
| O8 | C12 | C13 | H132 | 40.1° | 178.2° |
| O8 | C12 | C10 | C11 | 171.5° | 64.4° |
| O8 | C12 | C10 | O3 | 53.3° | 177.9° |
| O8 | C12 | C10 | H10 | 68.1° | 61.0° |
| C13 | C12 | C10 | H12 | 121.7° | 123.0° |
| C12 | C13 | C14 | H131 | 120.0° | 120.6° |
| C12 | C13 | C14 | H132 | 117.8° | 123.9° |
| C12 | C13 | H131 | H132 | 118.0° | 119.2° |
| C12 | C13 | C14 | O7 | 29.2° | 29.3° |
| C12 | C13 | C14 | O6 | 151.1° | 149.2° |
| C13 | C12 | C10 | C11 | 70.1° | 57.0° |
| C13 | C12 | C10 | O3 | 171.8° | 60.6° |
| C13 | C12 | C10 | H10 | 50.4° | 177.6° |
| C10 | C12 | C13 | C14 | 162.3° | 177.2° |
| C10 | C12 | C13 | H131 | 42.3° | 57.6° |
| C10 | C12 | C13 | H132 | 79.8° | 59.2° |
| C12 | C10 | C11 | O3 | 120.1° | 118.1° |
| C12 | C10 | C11 | H10 | 118.4° | 126.4° |
| C12 | C10 | O3 | H10 | 118.4° | 120.3° |
| C12 | C10 | C11 | O5 | 88.5° | 83.6° |
| C12 | C10 | C11 | O4 | 91.7° | 95.8° |
| C12 | C10 | O3 | C9 | 106.8° | 179.7° |
| H12 | C12 | C13 | C14 | 42.1° | 60.0° |
| H12 | C12 | C13 | H131 | 77.9° | 179.6° |
| H12 | C12 | C13 | H132 | 159.9° | 63.6° |
| H12 | C12 | C10 | C11 | 51.6° | 180.0° |
| H12 | C12 | C10 | O3 | 66.6° | 62.4° |
| H12 | C12 | C10 | H10 | 172.0° | 54.6° |
| C14 | C13 | H131 | H132 | 118.0° | 117.5° |
| C13 | C14 | O7 | O6 | 179.6° | 178.4° |
| C13 | C14 | O6 | HO6 | 179.6° | 178.6° |
| H131 | C13 | C14 | O7 | 90.8° | 150.0° |
| H131 | C13 | C14 | O6 | 88.9° | 28.6° |
| H132 | C13 | C14 | O7 | 147.1° | 94.6° |
| H132 | C13 | C14 | O6 | 33.3° | 86.9° |
| O7 | C14 | O6 | HO6 | 0.0° | 0.0° |
| C11 | C10 | O3 | H10 | 120.4° | 117.5° |
| C10 | C11 | O5 | O4 | 179.8° | 179.3° |
| C10 | C11 | O4 | HO4 | 179.8° | 179.3° |
| C11 | C10 | O3 | C9 | 132.0° | 57.6° |
| O3 | C10 | C11 | O5 | 31.7° | 34.6° |
| O3 | C10 | C11 | O4 | 148.2° | 146.1° |
| C10 | O3 | C9 | C8 | 167.7° | 179.9° |
| C10 | O3 | C9 | O2 | 12.4° | 0.0° |
| H10 | C10 | C11 | O5 | 153.1° | 150.0° |
| H10 | C10 | C11 | O4 | 26.8° | 30.7° |
| H10 | C10 | O3 | C9 | 11.6° | 60.0° |
| O5 | C11 | O4 | HO4 | 0.0° | 0.0° |
| O3 | C9 | C8 | O2 | 179.9° | 179.9° |
| O3 | C9 | C8 | C7 | 180.0° | 179.5° |
| O3 | C9 | C8 | H81 | 60.0° | 0.1° |
| C9 | C8 | C7 | H81 | 120.0° | 179.4° |
| C9 | C8 | C7 | C4 | 179.4° | 179.5° |
| C9 | C8 | C7 | H71 | 60.6° | 0.8° |
| O2 | C9 | C8 | C7 | 0.1° | 0.6° |
| O2 | C9 | C8 | H81 | 120.1° | 180.0° |
| C8 | C7 | C4 | H71 | 120.0° | 178.8° |
| C8 | C7 | C4 | C3 | 33.7° | 160.0° |
| C8 | C7 | C4 | C5 | 147.5° | 20.0° |
| H81 | C8 | C7 | C4 | 59.4° | 0.2° |
| H81 | C8 | C7 | H71 | 179.4° | 178.6° |
| C7 | C4 | C3 | C5 | 178.9° | 180.0° |
| C7 | C4 | C5 | C6 | 179.5° | 180.0° |
| C7 | C4 | C5 | H5 | 0.5° | 0.0° |
| C7 | C4 | C3 | C2 | 179.5° | 180.0° |
| C7 | C4 | C3 | H3 | 0.6° | 0.0° |
| H71 | C7 | C4 | C3 | 153.6° | 18.8° |
| H71 | C7 | C4 | C5 | 27.5° | 161.2° |
| C3 | C4 | C5 | C6 | 0.6° | 0.0° |
| C3 | C4 | C5 | H5 | 179.4° | 180.0° |
| C4 | C3 | C2 | C1 | 0.3° | 0.0° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | H2 | 179.7° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.4° | 0.0° |
| C4 | C5 | C6 | H6 | 179.6° | 180.0° |
| C5 | C4 | C3 | C2 | 0.6° | 0.0° |
| C5 | C4 | C3 | H3 | 179.4° | 180.0° |
| C5 | C6 | C1 | H6 | 180.0° | 180.0° |
| C5 | C6 | C1 | C2 | 0.1° | 0.0° |
| C5 | C6 | C1 | O1 | 180.0° | 180.0° |
| H5 | C5 | C6 | C1 | 179.6° | 180.0° |
| H5 | C5 | C6 | H6 | 0.4° | 0.0° |
| C6 | C1 | C2 | O1 | 179.9° | 179.9° |
| C6 | C1 | O1 | HO1 | 179.2° | 52.5° |
| C6 | C1 | C2 | C3 | 0.0° | 0.0° |
| C6 | C1 | C2 | H2 | 180.0° | 180.0° |
| H6 | C6 | C1 | C2 | 179.9° | 180.0° |
| H6 | C6 | C1 | O1 | 0.0° | 0.1° |
| C2 | C1 | O1 | HO1 | 0.9° | 127.6° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | H3 | 179.7° | 180.0° |
| O1 | C1 | C2 | C3 | 179.9° | 180.0° |
| O1 | C1 | C2 | H2 | 0.1° | 0.0° |
| H2 | C2 | C3 | H3 | 0.3° | 0.0° |
