MJF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O18 | C8 | doub | 1.21Å | 1.22Å | |
| C8 | C2 | sing | 1.47Å | 1.50Å | |
| C8 | C9 | sing | 1.51Å | 1.52Å | |
| C2 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.40Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | CL7 | sing | 1.74Å | 1.79Å | |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.53Å | 1.54Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C10 | C19 | sing | 1.51Å | 1.49Å | |
| C11 | C15 | sing | 1.51Å | 1.50Å | |
| C11 | C12 | sing | 1.51Å | 1.50Å | |
| C15 | O17 | sing | 1.34Å | 1.25Å | |
| C15 | O16 | doub | 1.21Å | 1.24Å | |
| C12 | O14 | sing | 1.34Å | 1.26Å | |
| C12 | O13 | doub | 1.21Å | 1.26Å | |
| C19 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | H91C | sing | 1.09Å | 1.10Å | |
| C9 | H92C | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| O17 | H17 | sing | 0.97Å | 0.95Å | |
| O14 | H14 | sing | 0.97Å | 0.95Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O18 | C8 | C2 | 120.0° | 120.0° |
| O18 | C8 | C9 | 120.4° | 119.9° |
| C2 | C8 | C9 | 119.5° | 120.0° |
| C8 | C2 | C3 | 120.5° | 120.2° |
| C8 | C2 | C1 | 119.6° | 120.2° |
| C8 | C9 | C10 | 111.9° | 109.5° |
| C8 | C9 | H91C | 108.8° | 109.5° |
| C8 | C9 | H92C | 108.8° | 109.5° |
| C3 | C2 | C1 | 119.9° | 119.7° |
| C2 | C3 | C4 | 119.5° | 119.9° |
| C2 | C3 | H3 | 120.3° | 120.1° |
| C2 | C1 | C6 | 120.9° | 119.8° |
| C2 | C1 | H1 | 119.5° | 120.1° |
| C3 | C4 | C5 | 120.0° | 120.1° |
| C4 | C3 | H3 | 120.2° | 120.0° |
| C3 | C4 | H4 | 120.0° | 119.9° |
| C4 | C5 | CL7 | 121.1° | 119.8° |
| C4 | C5 | C6 | 120.6° | 120.4° |
| C5 | C4 | H4 | 120.0° | 120.0° |
| CL7 | C5 | C6 | 118.2° | 119.8° |
| C5 | C6 | C1 | 119.1° | 120.1° |
| C5 | C6 | H6 | 120.5° | 120.0° |
| C6 | C1 | H1 | 119.6° | 120.1° |
| C1 | C6 | H6 | 120.5° | 119.9° |
| C9 | C10 | C11 | 109.6° | 109.5° |
| C9 | C10 | C19 | 111.1° | 109.5° |
| C10 | C9 | H91C | 108.9° | 109.5° |
| C10 | C9 | H92C | 108.9° | 109.5° |
| C9 | C10 | H10 | 108.2° | 109.4° |
| C11 | C10 | C19 | 110.8° | 109.5° |
| C10 | C11 | C15 | 112.1° | 109.5° |
| C10 | C11 | C12 | 113.4° | 109.5° |
| C11 | C10 | H10 | 108.2° | 109.5° |
| C10 | C11 | H11 | 107.5° | 109.4° |
| C10 | C19 | C24 | 121.1° | 120.0° |
| C10 | C19 | C20 | 120.6° | 120.0° |
| C19 | C10 | H10 | 108.8° | 109.5° |
| C15 | C11 | C12 | 107.8° | 109.5° |
| C11 | C15 | O17 | 117.8° | 120.0° |
| C11 | C15 | O16 | 119.8° | 120.0° |
| C15 | C11 | H11 | 107.9° | 109.5° |
| C11 | C12 | O14 | 118.3° | 120.0° |
| C11 | C12 | O13 | 118.2° | 120.0° |
| C12 | C11 | H11 | 107.9° | 109.5° |
| O17 | C15 | O16 | 122.4° | 120.0° |
| C15 | O17 | H17 | 109.5° | 117.0° |
| O14 | C12 | O13 | 123.5° | 120.0° |
| C12 | O14 | H14 | 109.5° | 117.0° |
| C24 | C19 | C20 | 118.2° | 120.0° |
| C19 | C24 | C23 | 120.2° | 120.0° |
| C19 | C24 | H24 | 119.9° | 120.0° |
| C19 | C20 | C21 | 121.6° | 120.0° |
| C19 | C20 | H20 | 119.2° | 120.0° |
| C24 | C23 | C22 | 121.4° | 120.0° |
| C23 | C24 | H24 | 119.9° | 120.0° |
| C24 | C23 | H23 | 119.3° | 120.0° |
| C23 | C22 | C21 | 118.2° | 120.0° |
| C22 | C23 | H23 | 119.3° | 120.0° |
| C23 | C22 | H22 | 120.9° | 120.0° |
| C22 | C21 | C20 | 120.4° | 120.0° |
| C21 | C22 | H22 | 120.9° | 120.0° |
| C22 | C21 | H21 | 119.8° | 120.0° |
| C21 | C20 | H20 | 119.2° | 120.0° |
| C20 | C21 | H21 | 119.8° | 120.0° |
| H91C | C9 | H92C | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O18 | C8 | C2 | C9 | 176.7° | 179.7° |
| O18 | C8 | C2 | C3 | 160.2° | 0.0° |
| O18 | C8 | C2 | C1 | 21.8° | 179.7° |
| O18 | C8 | C9 | C10 | 29.4° | 3.9° |
| O18 | C8 | C9 | H91C | 149.7° | 116.1° |
| O18 | C8 | C9 | H92C | 91.0° | 124.0° |
| C8 | C2 | C3 | C1 | 177.9° | 179.7° |
| C8 | C2 | C3 | C4 | 179.1° | 180.0° |
| C8 | C2 | C1 | C6 | 178.5° | 179.8° |
| C2 | C8 | C9 | C10 | 147.4° | 175.8° |
| C2 | C8 | C9 | H91C | 27.0° | 64.2° |
| C2 | C8 | C9 | H92C | 92.3° | 55.7° |
| C8 | C2 | C3 | H3 | 0.9° | 0.0° |
| C8 | C2 | C1 | H1 | 1.5° | 0.0° |
| C9 | C8 | C2 | C3 | 23.0° | 179.7° |
| C9 | C8 | C2 | C1 | 154.9° | 0.0° |
| C8 | C9 | C10 | H91C | 120.3° | 120.0° |
| C8 | C9 | C10 | H92C | 120.3° | 120.0° |
| C8 | C9 | C10 | C11 | 173.2° | 67.2° |
| C8 | C9 | C10 | C19 | 63.9° | 172.8° |
| C8 | C9 | H91C | H92C | 118.9° | 120.0° |
| C8 | C9 | C10 | H10 | 55.4° | 52.8° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.1° | 0.0° |
| C3 | C2 | C1 | C6 | 0.5° | 0.5° |
| C3 | C2 | C1 | H1 | 179.5° | 179.8° |
| C2 | C3 | C4 | H4 | 178.9° | 180.0° |
| C1 | C2 | C3 | C4 | 1.2° | 0.3° |
| C2 | C1 | C6 | C5 | 0.2° | 0.4° |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | H3 | 178.8° | 179.8° |
| C2 | C1 | C6 | H6 | 179.8° | 179.7° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | CL7 | 178.8° | 180.0° |
| C3 | C4 | C5 | C6 | 0.3° | 0.1° |
| C4 | C5 | CL7 | C6 | 179.1° | 179.9° |
| C4 | C5 | C6 | C1 | 0.3° | 0.2° |
| C5 | C4 | C3 | H3 | 178.9° | 180.0° |
| C4 | C5 | C6 | H6 | 179.7° | 180.0° |
| CL7 | C5 | C6 | C1 | 179.5° | 179.7° |
| CL7 | C5 | C4 | H4 | 1.2° | 0.0° |
| CL7 | C5 | C6 | H6 | 0.6° | 0.1° |
| C5 | C6 | C1 | H6 | 180.0° | 179.9° |
| C5 | C6 | C1 | H1 | 179.8° | 179.8° |
| C6 | C5 | C4 | H4 | 179.7° | 179.9° |
| C9 | C10 | C11 | C19 | 123.0° | 120.0° |
| C9 | C10 | C11 | H10 | 117.8° | 120.0° |
| C9 | C10 | C19 | H10 | 119.0° | 120.0° |
| C9 | C10 | C11 | C15 | 72.0° | 173.7° |
| C9 | C10 | C11 | C12 | 165.7° | 53.7° |
| C9 | C10 | C19 | C24 | 101.1° | 120.0° |
| C9 | C10 | C19 | C20 | 81.0° | 59.7° |
| C10 | C9 | H91C | H92C | 118.9° | 120.0° |
| C9 | C10 | C11 | H11 | 46.4° | 66.3° |
| C11 | C10 | C19 | H10 | 118.8° | 120.0° |
| C10 | C11 | C15 | C12 | 125.5° | 120.0° |
| C10 | C11 | C15 | H11 | 118.2° | 120.0° |
| C10 | C11 | C12 | H11 | 118.9° | 120.0° |
| C10 | C11 | C15 | O17 | 168.3° | 95.7° |
| C10 | C11 | C15 | O16 | 12.5° | 84.3° |
| C10 | C11 | C12 | O14 | 39.1° | 81.4° |
| C10 | C11 | C12 | O13 | 142.9° | 98.6° |
| C11 | C10 | C19 | C24 | 136.7° | 120.0° |
| C11 | C10 | C19 | C20 | 41.2° | 60.3° |
| C11 | C10 | C9 | H91C | 66.4° | 172.8° |
| C11 | C10 | C9 | H92C | 52.9° | 52.8° |
| C19 | C10 | C11 | C15 | 164.9° | 53.7° |
| C19 | C10 | C11 | C12 | 42.6° | 66.3° |
| C10 | C19 | C24 | C20 | 178.0° | 179.7° |
| C10 | C19 | C24 | C23 | 179.6° | 180.0° |
| C10 | C19 | C20 | C21 | 179.8° | 179.8° |
| C19 | C10 | C9 | H91C | 56.4° | 52.8° |
| C19 | C10 | C9 | H92C | 175.7° | 67.2° |
| C19 | C10 | C11 | H11 | 76.6° | 173.6° |
| C10 | C19 | C24 | H24 | 0.4° | 0.1° |
| C10 | C19 | C20 | H20 | 0.2° | 0.0° |
| C15 | C11 | C12 | H11 | 116.3° | 120.0° |
| C11 | C15 | O17 | O16 | 179.1° | 180.0° |
| C15 | C11 | C12 | O14 | 85.6° | 158.6° |
| C15 | C11 | C12 | O13 | 92.4° | 21.4° |
| C15 | C11 | C10 | H10 | 45.8° | 66.3° |
| C11 | C15 | O17 | H17 | 179.1° | 174.9° |
| C12 | C11 | C15 | O17 | 66.2° | 144.3° |
| C12 | C11 | C15 | O16 | 112.9° | 35.7° |
| C11 | C12 | O14 | O13 | 177.9° | 180.0° |
| C12 | C11 | C10 | H10 | 76.6° | 173.6° |
| C11 | C12 | O14 | H14 | 177.9° | 179.9° |
| O17 | C15 | C11 | H11 | 50.2° | 24.3° |
| O16 | C15 | C11 | H11 | 130.7° | 155.7° |
| O16 | C15 | O17 | H17 | 0.0° | 5.0° |
| O14 | C12 | C11 | H11 | 158.1° | 38.6° |
| O13 | C12 | C11 | H11 | 23.9° | 141.4° |
| O13 | C12 | O14 | H14 | 0.0° | 0.1° |
| C19 | C24 | C23 | H24 | 180.0° | 179.9° |
| C19 | C24 | C23 | C22 | 2.1° | 0.1° |
| C24 | C19 | C20 | C21 | 1.8° | 0.5° |
| C24 | C19 | C10 | H10 | 17.9° | 0.0° |
| C24 | C19 | C20 | H20 | 178.2° | 179.7° |
| C19 | C24 | C23 | H23 | 177.8° | 179.9° |
| C20 | C19 | C24 | C23 | 2.4° | 0.3° |
| C19 | C20 | C21 | C22 | 0.8° | 0.4° |
| C19 | C20 | C21 | H20 | 180.0° | 179.8° |
| C20 | C19 | C10 | H10 | 160.0° | 179.7° |
| C20 | C19 | C24 | H24 | 177.6° | 179.8° |
| C19 | C20 | C21 | H21 | 179.2° | 179.7° |
| C24 | C23 | C22 | H23 | 180.0° | 180.0° |
| C24 | C23 | C22 | C21 | 1.1° | 0.0° |
| C24 | C23 | C22 | H22 | 178.9° | 179.9° |
| C23 | C22 | C21 | H22 | 180.0° | 179.9° |
| C23 | C22 | C21 | C20 | 0.4° | 0.2° |
| C22 | C23 | C24 | H24 | 177.8° | 180.0° |
| C23 | C22 | C21 | H21 | 179.6° | 180.0° |
| C22 | C21 | C20 | H21 | 180.0° | 179.8° |
| C22 | C21 | C20 | H20 | 179.2° | 179.8° |
| C21 | C22 | C23 | H23 | 178.9° | 180.0° |
| C20 | C21 | C22 | H22 | 179.5° | 179.9° |
| H91C | C9 | C10 | H10 | 175.8° | 67.2° |
| H92C | C9 | C10 | H10 | 64.9° | 172.8° |
| H3 | C3 | C4 | H4 | 1.1° | 0.0° |
| H1 | C1 | C6 | H6 | 0.2° | 0.0° |
| H10 | C10 | C11 | H11 | 164.2° | 53.6° |
| H24 | C24 | C23 | H23 | 2.2° | 0.0° |
| H20 | C20 | C21 | H21 | 0.8° | 0.1° |
| H23 | C23 | C22 | H22 | 1.1° | 0.1° |
| H22 | C22 | C21 | H21 | 0.5° | 0.1° |
