O90
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C47 | C1 | sing | 1.51Å | 1.51Å | |
| C1 | C2 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | CL46 | sing | 1.74Å | 1.72Å | |
| C6 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | S10 | sing | 1.76Å | 1.78Å | |
| C8 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| S10 | C11 | sing | 1.81Å | 1.81Å | |
| C11 | C14 | sing | 1.53Å | 1.53Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C14 | C17 | sing | 1.53Å | 1.53Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| O20 | C17 | sing | 1.43Å | 1.41Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C21 | O20 | sing | 1.36Å | 1.36Å | |
| C27 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.42Å | Aromatic |
| C23 | C22 | doub | 1.39Å | 1.40Å | Aromatic |
| C22 | C36 | sing | 1.51Å | 1.51Å | |
| C24 | C23 | sing | 1.41Å | 1.39Å | Aromatic |
| O31 | C23 | sing | 1.35Å | 1.38Å | Aromatic |
| C29 | C24 | sing | 1.47Å | 1.39Å | Aromatic |
| C24 | C25 | doub | 1.40Å | 1.40Å | Aromatic |
| C25 | C27 | sing | 1.36Å | 1.37Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C32 | C29 | sing | 1.51Å | 1.48Å | |
| C29 | N30 | doub | 1.30Å | 1.36Å | Aromatic |
| N30 | O31 | sing | 1.41Å | 1.46Å | Aromatic |
| F34 | C32 | sing | 1.40Å | 1.37Å | |
| F33 | C32 | sing | 1.40Å | 1.37Å | |
| C32 | F35 | sing | 1.40Å | 1.37Å | |
| C39 | C36 | sing | 1.53Å | 1.53Å | |
| C36 | H36 | sing | 1.09Å | 1.10Å | |
| C36 | H36A | sing | 1.09Å | 1.10Å | |
| C39 | C42 | sing | 1.53Å | 1.52Å | |
| C39 | H39 | sing | 1.09Å | 1.10Å | |
| C39 | H39A | sing | 1.09Å | 1.10Å | |
| C42 | H42 | sing | 1.09Å | 1.10Å | |
| C42 | H42A | sing | 1.09Å | 1.10Å | |
| C42 | H42B | sing | 1.09Å | 1.10Å | |
| C47 | C50 | sing | 1.51Å | 1.49Å | |
| C47 | H47 | sing | 1.09Å | 1.10Å | |
| C47 | H47A | sing | 1.09Å | 1.10Å | |
| C50 | O51 | doub | 1.21Å | 1.22Å | |
| C50 | O52 | sing | 1.34Å | 1.35Å | |
| O52 | HO52 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C1 | C47 | 120.1° | 119.9° |
| C8 | C1 | C2 | 119.0° | 120.2° |
| C1 | C8 | C6 | 120.3° | 120.1° |
| C1 | C8 | H8 | 119.9° | 120.0° |
| C47 | C1 | C2 | 120.8° | 119.9° |
| C1 | C47 | C50 | 117.4° | 109.5° |
| C1 | C47 | H47 | 106.9° | 109.4° |
| C1 | C47 | H47A | 106.9° | 109.4° |
| C1 | C2 | C4 | 119.8° | 120.1° |
| C1 | C2 | H2 | 120.1° | 119.9° |
| C4 | C2 | H2 | 120.1° | 120.0° |
| C2 | C4 | C5 | 121.2° | 119.9° |
| C2 | C4 | CL46 | 120.4° | 120.0° |
| C5 | C4 | CL46 | 118.4° | 120.1° |
| C4 | C5 | C6 | 118.8° | 119.9° |
| C4 | C5 | S10 | 119.5° | 120.1° |
| C6 | C5 | S10 | 121.7° | 120.1° |
| C5 | C6 | C8 | 120.8° | 119.9° |
| C5 | C6 | H6 | 119.6° | 120.1° |
| C5 | S10 | C11 | 102.9° | 103.0° |
| C8 | C6 | H6 | 119.6° | 120.1° |
| C6 | C8 | H8 | 119.8° | 119.9° |
| S10 | C11 | C14 | 110.9° | 109.5° |
| S10 | C11 | H11 | 109.0° | 109.5° |
| S10 | C11 | H11A | 109.0° | 109.5° |
| C14 | C11 | H11 | 109.0° | 109.5° |
| C14 | C11 | H11A | 109.0° | 109.5° |
| C11 | C14 | C17 | 111.4° | 109.4° |
| C11 | C14 | H14 | 108.8° | 109.5° |
| C11 | C14 | H14A | 108.8° | 109.4° |
| H11 | C11 | H11A | 110.0° | 109.5° |
| C17 | C14 | H14 | 108.8° | 109.4° |
| C17 | C14 | H14A | 108.8° | 109.4° |
| C14 | C17 | O20 | 99.8° | 109.4° |
| C14 | C17 | H17 | 112.8° | 109.5° |
| C14 | C17 | H17A | 112.8° | 109.5° |
| H14 | C14 | H14A | 110.1° | 109.6° |
| O20 | C17 | H17 | 112.8° | 109.5° |
| O20 | C17 | H17A | 112.9° | 109.5° |
| C17 | O20 | C21 | 128.0° | 117.0° |
| H17 | C17 | H17A | 105.9° | 109.5° |
| O20 | C21 | C27 | 118.0° | 119.7° |
| O20 | C21 | C22 | 118.1° | 119.8° |
| C27 | C21 | C22 | 123.8° | 120.5° |
| C21 | C27 | C25 | 120.7° | 120.4° |
| C21 | C27 | H27 | 119.6° | 119.7° |
| C21 | C22 | C23 | 113.7° | 119.7° |
| C21 | C22 | C36 | 121.0° | 120.1° |
| C23 | C22 | C36 | 125.2° | 120.1° |
| C22 | C23 | C24 | 122.5° | 119.5° |
| C22 | C23 | O31 | 126.0° | 133.4° |
| C22 | C36 | C39 | 117.8° | 109.5° |
| C22 | C36 | H36 | 106.8° | 109.4° |
| C22 | C36 | H36A | 106.8° | 109.4° |
| C24 | C23 | O31 | 111.5° | 107.1° |
| C23 | C24 | C29 | 101.9° | 106.4° |
| C23 | C24 | C25 | 121.8° | 119.9° |
| C23 | O31 | N30 | 107.8° | 109.4° |
| C29 | C24 | C25 | 136.3° | 133.7° |
| C24 | C29 | C32 | 118.6° | 126.2° |
| C24 | C29 | N30 | 116.9° | 107.5° |
| C24 | C25 | C27 | 117.3° | 119.9° |
| C24 | C25 | H25 | 121.3° | 120.0° |
| C27 | C25 | H25 | 121.3° | 120.1° |
| C25 | C27 | H27 | 119.6° | 119.8° |
| C32 | C29 | N30 | 124.5° | 126.3° |
| C29 | C32 | F34 | 112.3° | 109.5° |
| C29 | C32 | F33 | 108.7° | 109.4° |
| C29 | C32 | F35 | 113.3° | 109.4° |
| C29 | N30 | O31 | 101.9° | 109.7° |
| F34 | C32 | F33 | 107.5° | 109.5° |
| F34 | C32 | F35 | 103.7° | 109.5° |
| F33 | C32 | F35 | 111.0° | 109.4° |
| C39 | C36 | H36 | 106.8° | 109.5° |
| C39 | C36 | H36A | 106.8° | 109.5° |
| C36 | C39 | C42 | 108.6° | 109.5° |
| C36 | C39 | H39 | 109.7° | 109.5° |
| C36 | C39 | H39A | 109.7° | 109.5° |
| H36 | C36 | H36A | 112.0° | 109.5° |
| C42 | C39 | H39 | 109.8° | 109.5° |
| C42 | C39 | H39A | 109.8° | 109.4° |
| C39 | C42 | H42 | 109.5° | 109.5° |
| C39 | C42 | H42A | 109.4° | 109.5° |
| C39 | C42 | H42B | 109.5° | 109.5° |
| H39 | C39 | H39A | 109.2° | 109.5° |
| H42 | C42 | H42A | 109.5° | 109.5° |
| H42 | C42 | H42B | 109.5° | 109.4° |
| H42A | C42 | H42B | 109.5° | 109.5° |
| C50 | C47 | H47 | 106.9° | 109.5° |
| C50 | C47 | H47A | 106.9° | 109.5° |
| C47 | C50 | O51 | 125.8° | 120.1° |
| C47 | C50 | O52 | 112.3° | 120.0° |
| H47 | C47 | H47A | 111.9° | 109.5° |
| O51 | C50 | O52 | 121.9° | 120.0° |
| C50 | O52 | HO52 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C1 | C47 | C2 | 176.8° | 179.7° |
| C8 | C1 | C2 | C4 | 1.0° | 0.0° |
| C8 | C1 | C2 | H2 | 179.0° | 180.0° |
| C1 | C8 | C6 | C5 | 0.2° | 0.0° |
| C1 | C8 | C6 | H8 | 180.0° | 180.0° |
| C1 | C8 | C6 | H6 | 179.8° | 180.0° |
| C8 | C1 | C47 | C50 | 103.0° | 90.3° |
| C8 | C1 | C47 | H47 | 137.0° | 29.7° |
| C8 | C1 | C47 | H47A | 17.0° | 149.7° |
| C47 | C1 | C2 | C4 | 177.9° | 179.8° |
| C47 | C1 | C2 | H2 | 2.1° | 0.3° |
| C47 | C1 | C8 | C6 | 177.9° | 179.8° |
| C47 | C1 | C8 | H8 | 2.1° | 0.2° |
| C1 | C47 | C50 | H47 | 120.0° | 119.9° |
| C1 | C47 | C50 | H47A | 120.0° | 120.0° |
| C1 | C47 | H47 | H47A | 116.7° | 119.9° |
| C1 | C47 | C50 | O51 | 132.1° | 0.0° |
| C1 | C47 | C50 | O52 | 48.6° | 180.0° |
| C1 | C2 | C4 | H2 | 180.0° | 179.9° |
| C1 | C2 | C4 | C5 | 0.3° | 0.0° |
| C1 | C2 | C4 | CL46 | 179.6° | 180.0° |
| C2 | C1 | C8 | C6 | 1.0° | 0.0° |
| C2 | C1 | C8 | H8 | 179.0° | 180.0° |
| C2 | C1 | C47 | C50 | 80.2° | 90.0° |
| C2 | C1 | C47 | H47 | 39.8° | 150.0° |
| C2 | C1 | C47 | H47A | 159.8° | 30.0° |
| C2 | C4 | C5 | CL46 | 179.8° | 180.0° |
| C2 | C4 | C5 | C6 | 0.5° | 0.0° |
| C2 | C4 | C5 | S10 | 179.9° | 180.0° |
| H2 | C2 | C4 | C5 | 179.7° | 179.9° |
| H2 | C2 | C4 | CL46 | 0.4° | 0.0° |
| C4 | C5 | C6 | S10 | 179.3° | 180.0° |
| C4 | C5 | C6 | C8 | 0.5° | 0.0° |
| C4 | C5 | C6 | H6 | 179.4° | 180.0° |
| C4 | C5 | S10 | C11 | 142.7° | 180.0° |
| CL46 | C4 | C5 | C6 | 179.6° | 180.0° |
| CL46 | C4 | C5 | S10 | 0.3° | 0.0° |
| C5 | C6 | C8 | H6 | 180.0° | 179.9° |
| C5 | C6 | C8 | H8 | 179.8° | 180.0° |
| C6 | C5 | S10 | C11 | 38.0° | 0.0° |
| S10 | C5 | C6 | C8 | 179.9° | 180.0° |
| S10 | C5 | C6 | H6 | 0.1° | 0.0° |
| C5 | S10 | C11 | C14 | 95.1° | 180.0° |
| C5 | S10 | C11 | H11 | 24.9° | 60.0° |
| C5 | S10 | C11 | H11A | 144.9° | 60.0° |
| H6 | C6 | C8 | H8 | 0.2° | 0.0° |
| S10 | C11 | C14 | H11 | 120.0° | 120.0° |
| S10 | C11 | C14 | H11A | 120.0° | 120.0° |
| S10 | C11 | H11 | H11A | 119.4° | 120.0° |
| S10 | C11 | C14 | C17 | 156.2° | 180.0° |
| S10 | C11 | C14 | H14 | 36.2° | 60.1° |
| S10 | C11 | C14 | H14A | 83.8° | 60.1° |
| C14 | C11 | H11 | H11A | 119.4° | 120.0° |
| C11 | C14 | C17 | H14 | 120.0° | 120.0° |
| C11 | C14 | C17 | H14A | 120.0° | 119.9° |
| C11 | C14 | H14 | H14A | 119.2° | 120.0° |
| C11 | C14 | C17 | O20 | 9.4° | 180.0° |
| C11 | C14 | C17 | H17 | 129.4° | 60.0° |
| C11 | C14 | C17 | H17A | 110.6° | 60.0° |
| H11 | C11 | C14 | C17 | 83.8° | 60.0° |
| H11 | C11 | C14 | H14 | 156.2° | 179.9° |
| H11 | C11 | C14 | H14A | 36.2° | 60.0° |
| H11A | C11 | C14 | C17 | 36.2° | 60.0° |
| H11A | C11 | C14 | H14 | 83.8° | 60.0° |
| H11A | C11 | C14 | H14A | 156.2° | 179.9° |
| C17 | C14 | H14 | H14A | 119.2° | 120.0° |
| C14 | C17 | O20 | H17 | 120.0° | 120.0° |
| C14 | C17 | O20 | H17A | 120.0° | 120.0° |
| C14 | C17 | H17 | H17A | 123.9° | 120.0° |
| C14 | C17 | O20 | C21 | 147.8° | 180.0° |
| H14 | C14 | C17 | O20 | 110.6° | 60.0° |
| H14 | C14 | C17 | H17 | 9.4° | 180.0° |
| H14 | C14 | C17 | H17A | 129.4° | 59.9° |
| H14A | C14 | C17 | O20 | 129.4° | 60.1° |
| H14A | C14 | C17 | H17 | 110.6° | 60.0° |
| H14A | C14 | C17 | H17A | 9.4° | 180.0° |
| O20 | C17 | H17 | H17A | 123.9° | 120.0° |
| C17 | O20 | C21 | C27 | 109.7° | 0.3° |
| C17 | O20 | C21 | C22 | 74.0° | 180.0° |
| H17 | C17 | O20 | C21 | 27.8° | 60.0° |
| H17A | C17 | O20 | C21 | 92.3° | 60.0° |
| O20 | C21 | C27 | C22 | 176.1° | 179.7° |
| O20 | C21 | C22 | C23 | 178.5° | 180.0° |
| O20 | C21 | C22 | C36 | 3.3° | 0.0° |
| O20 | C21 | C27 | C25 | 178.6° | 179.7° |
| O20 | C21 | C27 | H27 | 1.4° | 0.3° |
| C27 | C21 | C22 | C23 | 2.4° | 0.2° |
| C27 | C21 | C22 | C36 | 179.4° | 179.7° |
| C21 | C27 | C25 | C24 | 1.0° | 0.6° |
| C21 | C27 | C25 | H27 | 180.0° | 179.4° |
| C21 | C27 | C25 | H25 | 179.0° | 179.7° |
| C21 | C22 | C23 | C36 | 178.2° | 180.0° |
| C21 | C22 | C23 | C24 | 1.0° | 0.0° |
| C21 | C22 | C23 | O31 | 179.1° | 180.0° |
| C22 | C21 | C27 | C25 | 2.5° | 0.6° |
| C22 | C21 | C27 | H27 | 177.5° | 180.0° |
| C21 | C22 | C36 | C39 | 171.1° | 90.0° |
| C21 | C22 | C36 | H36 | 51.1° | 150.0° |
| C21 | C22 | C36 | H36A | 68.9° | 30.0° |
| C22 | C23 | C24 | O31 | 180.0° | 180.0° |
| C22 | C23 | C24 | C29 | 179.8° | 180.0° |
| C22 | C23 | C24 | C25 | 0.3° | 0.0° |
| C22 | C23 | O31 | N30 | 179.8° | 180.0° |
| C23 | C22 | C36 | C39 | 10.9° | 90.0° |
| C23 | C22 | C36 | H36 | 130.9° | 30.0° |
| C23 | C22 | C36 | H36A | 109.1° | 150.0° |
| C36 | C22 | C23 | C24 | 179.1° | 180.0° |
| C36 | C22 | C23 | O31 | 0.9° | 0.0° |
| C22 | C36 | C39 | H36 | 120.0° | 120.0° |
| C22 | C36 | C39 | H36A | 120.0° | 120.0° |
| C22 | C36 | H36 | H36A | 116.5° | 120.0° |
| C22 | C36 | C39 | C42 | 178.8° | 180.0° |
| C22 | C36 | C39 | H39 | 61.2° | 60.0° |
| C22 | C36 | C39 | H39A | 58.8° | 60.0° |
| C23 | C24 | C29 | C25 | 179.4° | 179.9° |
| C23 | C24 | C25 | C27 | 0.3° | 0.4° |
| C23 | C24 | C25 | H25 | 179.7° | 180.0° |
| C23 | C24 | C29 | C32 | 179.5° | 180.0° |
| C23 | C24 | C29 | N30 | 0.1° | 0.0° |
| C24 | C23 | O31 | N30 | 0.2° | 0.0° |
| O31 | C23 | C24 | C29 | 0.1° | 0.0° |
| O31 | C23 | C24 | C25 | 179.6° | 179.9° |
| C23 | O31 | N30 | C29 | 0.1° | 0.0° |
| C29 | C24 | C25 | C27 | 179.6° | 179.7° |
| C29 | C24 | C25 | H25 | 0.4° | 0.1° |
| C24 | C29 | C32 | N30 | 179.6° | 179.9° |
| C24 | C29 | N30 | O31 | 0.0° | 0.0° |
| C24 | C29 | C32 | F34 | 52.3° | 30.0° |
| C24 | C29 | C32 | F33 | 171.2° | 150.0° |
| C24 | C29 | C32 | F35 | 64.8° | 90.1° |
| C24 | C25 | C27 | H25 | 180.0° | 179.6° |
| C24 | C25 | C27 | H27 | 179.0° | 180.0° |
| C25 | C24 | C29 | C32 | 0.2° | 0.1° |
| C25 | C24 | C29 | N30 | 179.4° | 180.0° |
| H25 | C25 | C27 | H27 | 1.0° | 0.3° |
| C32 | C29 | N30 | O31 | 179.6° | 180.0° |
| C29 | C32 | F34 | F33 | 119.6° | 120.0° |
| C29 | C32 | F34 | F35 | 122.8° | 120.0° |
| C29 | C32 | F33 | F35 | 125.3° | 119.9° |
| N30 | C29 | C32 | F34 | 127.2° | 150.0° |
| N30 | C29 | C32 | F33 | 8.4° | 29.9° |
| N30 | C29 | C32 | F35 | 115.6° | 90.0° |
| F34 | C32 | F33 | F35 | 112.8° | 120.0° |
| C39 | C36 | H36 | H36A | 116.6° | 120.1° |
| C36 | C39 | C42 | H39 | 120.0° | 120.0° |
| C36 | C39 | C42 | H39A | 120.0° | 120.0° |
| C36 | C39 | H39 | H39A | 120.3° | 120.1° |
| C36 | C39 | C42 | H42 | 180.0° | 180.0° |
| C36 | C39 | C42 | H42A | 60.0° | 60.0° |
| C36 | C39 | C42 | H42B | 60.0° | 60.0° |
| H36 | C36 | C39 | C42 | 58.8° | 60.0° |
| H36 | C36 | C39 | H39 | 178.7° | 180.0° |
| H36 | C36 | C39 | H39A | 61.2° | 59.9° |
| H36A | C36 | C39 | C42 | 61.2° | 60.1° |
| H36A | C36 | C39 | H39 | 58.8° | 60.0° |
| H36A | C36 | C39 | H39A | 178.8° | 180.0° |
| C42 | C39 | H39 | H39A | 120.4° | 119.9° |
| C39 | C42 | H42 | H42A | 120.0° | 120.0° |
| C39 | C42 | H42 | H42B | 120.0° | 120.0° |
| C39 | C42 | H42A | H42B | 120.0° | 120.0° |
| H39 | C39 | C42 | H42 | 60.0° | 59.9° |
| H39 | C39 | C42 | H42A | 180.0° | 180.0° |
| H39 | C39 | C42 | H42B | 60.0° | 60.0° |
| H39A | C39 | C42 | H42 | 60.0° | 60.0° |
| H39A | C39 | C42 | H42A | 60.0° | 60.0° |
| H39A | C39 | C42 | H42B | 180.0° | 180.0° |
| H42 | C42 | H42A | H42B | 120.0° | 120.0° |
| C50 | C47 | H47 | H47A | 116.8° | 120.1° |
| C47 | C50 | O51 | O52 | 179.2° | 180.0° |
| C47 | C50 | O52 | HO52 | 179.3° | 180.0° |
| H47 | C47 | C50 | O51 | 107.9° | 119.9° |
| H47 | C47 | C50 | O52 | 71.4° | 60.0° |
| H47A | C47 | C50 | O51 | 12.1° | 120.0° |
| H47A | C47 | C50 | O52 | 168.6° | 60.0° |
| O51 | C50 | O52 | HO52 | 0.0° | 0.0° |
