A1L8K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.38Å | Aromatic |
| C1 | F8 | sing | 1.35Å | 1.35Å | |
| C2 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.41Å | 1.41Å | Aromatic |
| C3 | C9 | sing | 1.47Å | 1.50Å | |
| C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | N7 | sing | 1.39Å | 1.43Å | |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C11 | sing | 1.48Å | 1.49Å | |
| N7 | C31 | sing | 1.49Å | 1.47Å | |
| N7 | C35 | sing | 1.49Å | 1.47Å | |
| C9 | O10 | doub | 1.22Å | 1.25Å | |
| C9 | O38 | sing | 1.35Å | 1.25Å | |
| C11 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | O17 | sing | 1.36Å | 1.38Å | |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C20 | sing | 1.51Å | 1.50Å | |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| O17 | C18 | sing | 1.43Å | 1.44Å | |
| C18 | N19 | sing | 1.47Å | 1.46Å | |
| N19 | C20 | sing | 1.47Å | 1.47Å | |
| N19 | C21 | sing | 1.35Å | 1.34Å | |
| C21 | O22 | doub | 1.22Å | 1.22Å | |
| C21 | C23 | sing | 1.47Å | 1.50Å | |
| C23 | C24 | doub | 1.40Å | 1.40Å | Aromatic |
| C23 | C28 | sing | 1.40Å | 1.39Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C25 | C26 | doub | 1.39Å | 1.40Å | Aromatic |
| C26 | C27 | sing | 1.39Å | 1.40Å | Aromatic |
| C26 | N30 | sing | 1.39Å | 1.43Å | |
| C27 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| C28 | CL1 | sing | 1.74Å | 1.74Å | |
| N30 | C39 | sing | 1.47Å | 1.47Å | |
| N30 | C43 | sing | 1.47Å | 1.48Å | |
| C31 | C32 | sing | 1.54Å | 1.52Å | |
| C31 | C36 | sing | 1.55Å | 1.52Å | |
| C32 | O33 | sing | 1.43Å | 1.43Å | |
| O33 | C34 | sing | 1.43Å | 1.44Å | |
| C34 | C35 | sing | 1.54Å | 1.52Å | |
| C35 | C37 | sing | 1.55Å | 1.53Å | |
| C36 | C37 | sing | 1.54Å | 1.56Å | |
| C39 | C40 | sing | 1.53Å | 1.54Å | |
| C40 | N41 | sing | 1.47Å | 1.49Å | |
| C40 | C46 | sing | 1.53Å | 1.53Å | |
| N41 | C42 | sing | 1.47Å | 1.47Å | |
| N41 | C45 | sing | 1.47Å | 1.47Å | |
| C42 | C43 | sing | 1.53Å | 1.53Å | |
| C43 | C44 | sing | 1.53Å | 1.53Å | |
| C2 | H47 | sing | 1.08Å | 1.08Å | |
| C5 | H48 | sing | 1.08Å | 1.08Å | |
| C14 | H49 | sing | 1.08Å | 1.08Å | |
| C15 | H50 | sing | 1.08Å | 1.08Å | |
| C16 | H51 | sing | 1.08Å | 1.08Å | |
| C18 | H53 | sing | 1.09Å | 1.10Å | |
| C18 | H52 | sing | 1.09Å | 1.10Å | |
| C20 | H54 | sing | 1.09Å | 1.10Å | |
| C20 | H55 | sing | 1.09Å | 1.10Å | |
| C24 | H56 | sing | 1.08Å | 1.08Å | |
| C25 | H57 | sing | 1.08Å | 1.08Å | |
| C27 | H58 | sing | 1.08Å | 1.08Å | |
| C31 | H59 | sing | 1.09Å | 1.10Å | |
| C32 | H61 | sing | 1.09Å | 1.10Å | |
| C32 | H60 | sing | 1.09Å | 1.10Å | |
| C34 | H63 | sing | 1.09Å | 1.10Å | |
| C34 | H62 | sing | 1.09Å | 1.10Å | |
| C35 | H64 | sing | 1.09Å | 1.10Å | |
| C36 | H65 | sing | 1.09Å | 1.10Å | |
| C36 | H66 | sing | 1.09Å | 1.10Å | |
| C37 | H68 | sing | 1.09Å | 1.10Å | |
| C37 | H67 | sing | 1.09Å | 1.10Å | |
| C39 | H70 | sing | 1.09Å | 1.10Å | |
| C39 | H71 | sing | 1.09Å | 1.10Å | |
| C40 | H72 | sing | 1.09Å | 1.10Å | |
| C42 | H73 | sing | 1.09Å | 1.10Å | |
| C42 | H74 | sing | 1.09Å | 1.10Å | |
| C43 | H75 | sing | 1.09Å | 1.10Å | |
| C44 | H77 | sing | 1.09Å | 1.10Å | |
| C44 | H78 | sing | 1.09Å | 1.10Å | |
| C44 | H76 | sing | 1.09Å | 1.10Å | |
| C45 | H80 | sing | 1.09Å | 1.10Å | |
| C45 | H81 | sing | 1.09Å | 1.10Å | |
| C45 | H79 | sing | 1.09Å | 1.10Å | |
| C46 | H82 | sing | 1.09Å | 1.10Å | |
| C46 | H83 | sing | 1.09Å | 1.10Å | |
| C46 | H84 | sing | 1.09Å | 1.10Å | |
| O38 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 122.8° | 120.2° |
| C2 | C1 | F8 | 117.5° | 119.9° |
| C1 | C2 | C3 | 119.5° | 120.0° |
| C1 | C2 | H47 | 120.3° | 120.0° |
| C6 | C1 | F8 | 119.2° | 119.9° |
| C1 | C6 | C5 | 117.5° | 120.2° |
| C1 | C6 | C11 | 121.0° | 119.9° |
| C2 | C3 | C4 | 119.4° | 119.8° |
| C2 | C3 | C9 | 116.7° | 120.1° |
| C3 | C2 | H47 | 120.2° | 119.9° |
| C4 | C3 | C9 | 123.8° | 120.1° |
| C3 | C4 | C5 | 118.9° | 119.8° |
| C3 | C4 | N7 | 121.2° | 120.1° |
| C3 | C9 | O10 | 118.4° | 120.0° |
| C3 | C9 | O38 | 117.2° | 120.0° |
| C5 | C4 | N7 | 119.7° | 120.1° |
| C4 | C5 | C6 | 121.5° | 119.9° |
| C4 | C5 | H48 | 119.2° | 120.1° |
| C4 | N7 | C31 | 119.1° | 111.0° |
| C4 | N7 | C35 | 120.1° | 111.0° |
| C5 | C6 | C11 | 121.1° | 119.9° |
| C6 | C5 | H48 | 119.3° | 120.0° |
| C6 | C11 | C12 | 121.7° | 120.0° |
| C6 | C11 | C16 | 120.0° | 120.0° |
| C31 | N7 | C35 | 102.7° | 102.9° |
| N7 | C31 | C32 | 109.6° | 106.8° |
| N7 | C31 | C36 | 100.7° | 103.9° |
| N7 | C31 | H59 | 112.2° | 113.1° |
| N7 | C35 | C34 | 110.5° | 106.7° |
| N7 | C35 | C37 | 100.5° | 103.9° |
| N7 | C35 | H64 | 112.4° | 113.1° |
| O10 | C9 | O38 | 124.4° | 120.0° |
| C9 | O38 | H1 | 109.5° | 117.0° |
| C12 | C11 | C16 | 118.2° | 120.0° |
| C11 | C12 | C13 | 121.0° | 119.4° |
| C11 | C12 | O17 | 116.2° | 118.4° |
| C11 | C16 | C15 | 121.3° | 119.9° |
| C11 | C16 | H51 | 119.3° | 120.1° |
| C13 | C12 | O17 | 122.7° | 122.2° |
| C12 | C13 | C14 | 119.1° | 120.0° |
| C12 | C13 | C20 | 119.0° | 121.2° |
| C12 | O17 | C18 | 116.8° | 118.3° |
| C14 | C13 | C20 | 121.9° | 118.8° |
| C13 | C14 | C15 | 120.6° | 120.6° |
| C13 | C14 | H49 | 119.7° | 119.7° |
| C13 | C20 | N19 | 107.1° | 108.6° |
| C13 | C20 | H54 | 110.1° | 109.6° |
| C13 | C20 | H55 | 110.0° | 109.6° |
| C14 | C15 | C16 | 119.7° | 120.1° |
| C15 | C14 | H49 | 119.7° | 119.7° |
| C14 | C15 | H50 | 120.1° | 120.0° |
| C16 | C15 | H50 | 120.1° | 120.0° |
| C15 | C16 | H51 | 119.4° | 120.0° |
| O17 | C18 | N19 | 105.9° | 107.8° |
| O17 | C18 | H53 | 110.4° | 109.8° |
| O17 | C18 | H52 | 110.4° | 109.8° |
| C18 | N19 | C20 | 112.2° | 117.1° |
| C18 | N19 | C21 | 124.9° | 121.5° |
| N19 | C18 | H53 | 110.4° | 109.8° |
| N19 | C18 | H52 | 110.3° | 109.8° |
| C20 | N19 | C21 | 121.5° | 121.5° |
| N19 | C20 | H54 | 110.1° | 109.6° |
| N19 | C20 | H55 | 110.1° | 109.7° |
| N19 | C21 | O22 | 121.4° | 119.9° |
| N19 | C21 | C23 | 119.3° | 120.0° |
| O22 | C21 | C23 | 119.3° | 120.0° |
| C21 | C23 | C24 | 120.3° | 120.1° |
| C21 | C23 | C28 | 121.5° | 120.1° |
| C24 | C23 | C28 | 118.1° | 119.8° |
| C23 | C24 | C25 | 120.9° | 119.9° |
| C23 | C24 | H56 | 119.5° | 120.0° |
| C23 | C28 | C27 | 121.2° | 119.9° |
| C23 | C28 | CL1 | 120.2° | 120.0° |
| C24 | C25 | C26 | 120.6° | 120.1° |
| C25 | C24 | H56 | 119.6° | 120.0° |
| C24 | C25 | H57 | 119.7° | 120.0° |
| C25 | C26 | C27 | 118.6° | 120.1° |
| C25 | C26 | N30 | 120.2° | 120.0° |
| C26 | C25 | H57 | 119.7° | 119.9° |
| C27 | C26 | N30 | 121.2° | 119.9° |
| C26 | C27 | C28 | 120.3° | 120.0° |
| C26 | C27 | H58 | 119.8° | 119.9° |
| C26 | N30 | C39 | 117.4° | 111.0° |
| C26 | N30 | C43 | 120.4° | 111.0° |
| C27 | C28 | CL1 | 118.5° | 120.0° |
| C28 | C27 | H58 | 119.8° | 120.0° |
| C39 | N30 | C43 | 118.3° | 110.9° |
| N30 | C39 | C40 | 111.5° | 109.3° |
| N30 | C39 | H70 | 109.0° | 109.5° |
| N30 | C39 | H71 | 109.0° | 109.5° |
| N30 | C43 | C42 | 110.3° | 109.4° |
| N30 | C43 | C44 | 111.0° | 109.5° |
| N30 | C43 | H75 | 107.3° | 109.5° |
| C32 | C31 | C36 | 110.8° | 107.6° |
| C31 | C32 | O33 | 108.5° | 108.8° |
| C32 | C31 | H59 | 111.6° | 112.4° |
| C31 | C32 | H61 | 109.7° | 109.6° |
| C31 | C32 | H60 | 109.7° | 109.6° |
| C31 | C36 | C37 | 104.4° | 104.7° |
| C36 | C31 | H59 | 111.5° | 112.4° |
| C31 | C36 | H65 | 110.8° | 110.4° |
| C31 | C36 | H66 | 110.7° | 110.4° |
| C32 | O33 | C34 | 111.6° | 114.6° |
| O33 | C32 | H61 | 109.7° | 109.6° |
| O33 | C32 | H60 | 109.7° | 109.5° |
| O33 | C34 | C35 | 108.3° | 108.8° |
| O33 | C34 | H63 | 109.8° | 109.6° |
| O33 | C34 | H62 | 109.8° | 109.7° |
| C34 | C35 | C37 | 109.7° | 107.6° |
| C35 | C34 | H63 | 109.7° | 109.5° |
| C35 | C34 | H62 | 109.7° | 109.6° |
| C34 | C35 | H64 | 111.7° | 112.4° |
| C35 | C37 | C36 | 104.0° | 104.7° |
| C37 | C35 | H64 | 111.6° | 112.5° |
| C35 | C37 | H68 | 110.8° | 110.4° |
| C35 | C37 | H67 | 110.8° | 110.4° |
| C37 | C36 | H65 | 110.7° | 110.4° |
| C37 | C36 | H66 | 110.7° | 110.4° |
| C36 | C37 | H68 | 110.8° | 110.4° |
| C36 | C37 | H67 | 110.8° | 110.4° |
| C39 | C40 | N41 | 110.4° | 109.4° |
| C39 | C40 | C46 | 107.1° | 109.5° |
| C40 | C39 | H70 | 108.9° | 109.5° |
| C40 | C39 | H71 | 109.0° | 109.4° |
| C39 | C40 | H72 | 107.6° | 109.5° |
| N41 | C40 | C46 | 115.3° | 109.5° |
| C40 | N41 | C42 | 111.7° | 110.9° |
| C40 | N41 | C45 | 112.9° | 111.0° |
| N41 | C40 | H72 | 108.3° | 109.5° |
| C46 | C40 | H72 | 107.8° | 109.5° |
| C40 | C46 | H82 | 109.5° | 109.5° |
| C40 | C46 | H83 | 109.5° | 109.5° |
| C40 | C46 | H84 | 109.5° | 109.5° |
| C42 | N41 | C45 | 109.4° | 111.0° |
| N41 | C42 | C43 | 112.1° | 109.4° |
| N41 | C42 | H73 | 108.8° | 109.5° |
| N41 | C42 | H74 | 108.8° | 109.5° |
| N41 | C45 | H80 | 109.5° | 109.5° |
| N41 | C45 | H81 | 109.5° | 109.5° |
| N41 | C45 | H79 | 109.5° | 109.5° |
| C42 | C43 | C44 | 114.5° | 109.5° |
| C43 | C42 | H73 | 108.8° | 109.5° |
| C43 | C42 | H74 | 108.8° | 109.5° |
| C42 | C43 | H75 | 106.7° | 109.5° |
| C44 | C43 | H75 | 106.7° | 109.5° |
| C43 | C44 | H77 | 109.5° | 109.4° |
| C43 | C44 | H78 | 109.5° | 109.5° |
| C43 | C44 | H76 | 109.5° | 109.4° |
| H53 | C18 | H52 | 109.5° | 109.8° |
| H54 | C20 | H55 | 109.5° | 109.6° |
| H61 | C32 | H60 | 109.5° | 109.7° |
| H63 | C34 | H62 | 109.5° | 109.6° |
| H65 | C36 | H66 | 109.5° | 110.5° |
| H68 | C37 | H67 | 109.5° | 110.4° |
| H70 | C39 | H71 | 109.5° | 109.6° |
| H73 | C42 | H74 | 109.5° | 109.5° |
| H77 | C44 | H78 | 109.5° | 109.5° |
| H77 | C44 | H76 | 109.5° | 109.5° |
| H78 | C44 | H76 | 109.4° | 109.5° |
| H80 | C45 | H81 | 109.5° | 109.4° |
| H80 | C45 | H79 | 109.5° | 109.5° |
| H81 | C45 | H79 | 109.5° | 109.5° |
| H82 | C46 | H83 | 109.5° | 109.4° |
| H82 | C46 | H84 | 109.5° | 109.4° |
| H83 | C46 | H84 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | F8 | 171.2° | 179.8° |
| C1 | C2 | C3 | H47 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C1 | C2 | C3 | C9 | 176.9° | 180.0° |
| C2 | C1 | C6 | C5 | 6.4° | 0.1° |
| C2 | C1 | C6 | C11 | 178.6° | 180.0° |
| C6 | C1 | C2 | C3 | 2.7° | 0.1° |
| C1 | C6 | C5 | C4 | 7.3° | 0.0° |
| C1 | C6 | C5 | C11 | 172.3° | 179.9° |
| C1 | C6 | C11 | C12 | 133.5° | 65.0° |
| C1 | C6 | C11 | C16 | 49.9° | 115.2° |
| C6 | C1 | C2 | H47 | 177.3° | 180.0° |
| C1 | C6 | C5 | H48 | 172.8° | 179.9° |
| F8 | C1 | C2 | C3 | 174.0° | 179.7° |
| F8 | C1 | C6 | C5 | 177.5° | 179.7° |
| F8 | C1 | C6 | C11 | 10.2° | 0.2° |
| F8 | C1 | C2 | H47 | 6.0° | 0.2° |
| C2 | C3 | C4 | C9 | 176.5° | 179.9° |
| C2 | C3 | C4 | C5 | 0.8° | 0.0° |
| C2 | C3 | C4 | N7 | 176.6° | 180.0° |
| C2 | C3 | C9 | O10 | 137.8° | 180.0° |
| C2 | C3 | C9 | O38 | 42.6° | 0.1° |
| C3 | C4 | C5 | N7 | 175.9° | 180.0° |
| C3 | C4 | C5 | C6 | 4.6° | 0.0° |
| C3 | C4 | N7 | C31 | 59.5° | 73.5° |
| C3 | C4 | N7 | C35 | 172.7° | 172.8° |
| C4 | C3 | C9 | O10 | 45.6° | 0.1° |
| C4 | C3 | C9 | O38 | 134.0° | 180.0° |
| C4 | C3 | C2 | H47 | 179.8° | 180.0° |
| C3 | C4 | C5 | H48 | 175.4° | 180.0° |
| C9 | C3 | C4 | C5 | 175.7° | 179.9° |
| C9 | C3 | C4 | N7 | 0.1° | 0.0° |
| C3 | C9 | O10 | O38 | 179.6° | 179.9° |
| C9 | C3 | C2 | H47 | 3.1° | 0.1° |
| C3 | C9 | O38 | H1 | 179.6° | 180.0° |
| C4 | C5 | C6 | H48 | 180.0° | 180.0° |
| C4 | C5 | C6 | C11 | 179.5° | 179.9° |
| C5 | C4 | N7 | C31 | 116.3° | 106.5° |
| C5 | C4 | N7 | C35 | 11.5° | 7.2° |
| N7 | C4 | C5 | C6 | 179.5° | 180.0° |
| C4 | N7 | C31 | C35 | 135.5° | 118.7° |
| C4 | N7 | C31 | C32 | 158.5° | 170.9° |
| C4 | N7 | C31 | C36 | 84.7° | 75.6° |
| C4 | N7 | C35 | C34 | 160.0° | 170.8° |
| C4 | N7 | C35 | C37 | 84.2° | 75.6° |
| N7 | C4 | C5 | H48 | 0.5° | 0.1° |
| C4 | N7 | C31 | H59 | 34.0° | 46.7° |
| C4 | N7 | C35 | H64 | 34.5° | 46.7° |
| C5 | C6 | C11 | C12 | 54.5° | 115.0° |
| C5 | C6 | C11 | C16 | 122.1° | 64.7° |
| C6 | C11 | C12 | C16 | 176.6° | 179.7° |
| C6 | C11 | C12 | C13 | 179.3° | 179.5° |
| C6 | C11 | C12 | O17 | 1.5° | 1.1° |
| C6 | C11 | C16 | C15 | 179.6° | 179.7° |
| C11 | C6 | C5 | H48 | 0.5° | 0.0° |
| C6 | C11 | C16 | H51 | 0.4° | 0.0° |
| N7 | C31 | C32 | C36 | 110.2° | 111.1° |
| N7 | C31 | C32 | H59 | 124.9° | 124.6° |
| N7 | C31 | C36 | H59 | 119.2° | 122.7° |
| N7 | C31 | C32 | O33 | 64.3° | 62.1° |
| C31 | N7 | C35 | C34 | 65.1° | 70.4° |
| C31 | N7 | C35 | C37 | 50.7° | 43.1° |
| N7 | C31 | C36 | C37 | 29.8° | 26.2° |
| N7 | C31 | C32 | H61 | 55.5° | 57.7° |
| N7 | C31 | C32 | H60 | 175.8° | 178.1° |
| C31 | N7 | C35 | H64 | 169.5° | 165.4° |
| N7 | C31 | C36 | H65 | 149.0° | 144.9° |
| N7 | C31 | C36 | H66 | 89.4° | 92.6° |
| C35 | N7 | C31 | C32 | 66.0° | 70.4° |
| C35 | N7 | C31 | C36 | 50.7° | 43.2° |
| N7 | C35 | C34 | O33 | 61.7° | 62.1° |
| N7 | C35 | C34 | C37 | 109.8° | 111.0° |
| N7 | C35 | C34 | H64 | 125.9° | 124.6° |
| N7 | C35 | C37 | H64 | 119.4° | 122.7° |
| N7 | C35 | C37 | C36 | 30.0° | 26.1° |
| C35 | N7 | C31 | H59 | 169.5° | 165.4° |
| N7 | C35 | C34 | H63 | 58.2° | 178.2° |
| N7 | C35 | C34 | H62 | 178.5° | 57.8° |
| N7 | C35 | C37 | H68 | 89.2° | 92.7° |
| N7 | C35 | C37 | H67 | 149.1° | 144.9° |
| O10 | C9 | O38 | H1 | 0.0° | 0.1° |
| C11 | C12 | C13 | O17 | 179.2° | 179.3° |
| C11 | C12 | C13 | C14 | 1.0° | 0.7° |
| C11 | C12 | C13 | C20 | 179.3° | 178.7° |
| C12 | C11 | C16 | C15 | 3.7° | 0.5° |
| C11 | C12 | O17 | C18 | 167.2° | 161.3° |
| C12 | C11 | C16 | H51 | 176.3° | 179.7° |
| C16 | C11 | C12 | C13 | 2.7° | 0.2° |
| C16 | C11 | C12 | O17 | 178.1° | 179.2° |
| C11 | C16 | C15 | C14 | 3.0° | 0.8° |
| C11 | C16 | C15 | H51 | 180.0° | 179.8° |
| C11 | C16 | C15 | H50 | 177.0° | 179.5° |
| C12 | C13 | C14 | C20 | 179.7° | 179.4° |
| C12 | C13 | C14 | C15 | 0.2° | 0.4° |
| C13 | C12 | O17 | C18 | 12.0° | 19.4° |
| C12 | C13 | C20 | N19 | 21.5° | 12.8° |
| C12 | C13 | C14 | H49 | 179.8° | 179.5° |
| C12 | C13 | C20 | H54 | 141.1° | 106.9° |
| C12 | C13 | C20 | H55 | 98.2° | 132.7° |
| O17 | C12 | C13 | C14 | 179.9° | 178.7° |
| O17 | C12 | C13 | C20 | 0.1° | 1.9° |
| C12 | O17 | C18 | N19 | 44.0° | 44.9° |
| C12 | O17 | C18 | H53 | 75.4° | 74.7° |
| C12 | O17 | C18 | H52 | 163.4° | 164.5° |
| C13 | C14 | C15 | H49 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 1.2° | 0.4° |
| C14 | C13 | C20 | N19 | 158.2° | 167.8° |
| C13 | C14 | C15 | H50 | 178.8° | 179.9° |
| C14 | C13 | C20 | H54 | 38.6° | 72.5° |
| C14 | C13 | C20 | H55 | 82.1° | 48.0° |
| C20 | C13 | C14 | C15 | 179.9° | 179.0° |
| C13 | C20 | N19 | C18 | 57.2° | 41.9° |
| C13 | C20 | N19 | H54 | 119.6° | 119.8° |
| C13 | C20 | N19 | H55 | 119.6° | 119.8° |
| C13 | C20 | N19 | C21 | 109.8° | 138.0° |
| C20 | C13 | C14 | H49 | 0.1° | 1.1° |
| C13 | C20 | H54 | H55 | 121.1° | 120.4° |
| C14 | C15 | C16 | H50 | 180.0° | 179.7° |
| C14 | C15 | C16 | H51 | 176.9° | 179.4° |
| C16 | C15 | C14 | H49 | 178.8° | 179.8° |
| O17 | C18 | N19 | H53 | 119.5° | 119.5° |
| O17 | C18 | N19 | H52 | 119.4° | 119.6° |
| O17 | C18 | N19 | C20 | 69.6° | 58.4° |
| O17 | C18 | N19 | C21 | 96.9° | 121.5° |
| O17 | C18 | H53 | H52 | 121.7° | 120.8° |
| C18 | N19 | C20 | C21 | 167.0° | 179.9° |
| C18 | N19 | C21 | O22 | 165.0° | 4.9° |
| C18 | N19 | C21 | C23 | 14.0° | 175.2° |
| N19 | C18 | H53 | H52 | 121.6° | 120.8° |
| C18 | N19 | C20 | H54 | 176.8° | 77.8° |
| C18 | N19 | C20 | H55 | 62.4° | 161.8° |
| C20 | N19 | C21 | O22 | 0.3° | 175.2° |
| C20 | N19 | C21 | C23 | 179.2° | 4.7° |
| C20 | N19 | C18 | H53 | 49.9° | 61.1° |
| C20 | N19 | C18 | H52 | 171.0° | 178.1° |
| N19 | C20 | H54 | H55 | 121.1° | 120.5° |
| N19 | C21 | O22 | C23 | 179.0° | 180.0° |
| N19 | C21 | C23 | C24 | 76.5° | 50.9° |
| N19 | C21 | C23 | C28 | 107.0° | 128.9° |
| C21 | N19 | C18 | H53 | 143.7° | 119.0° |
| C21 | N19 | C18 | H52 | 22.6° | 1.9° |
| C21 | N19 | C20 | H54 | 9.8° | 102.3° |
| C21 | N19 | C20 | H55 | 130.6° | 18.2° |
| O22 | C21 | C23 | C24 | 104.5° | 129.1° |
| O22 | C21 | C23 | C28 | 72.0° | 51.2° |
| C21 | C23 | C24 | C28 | 176.6° | 179.8° |
| C21 | C23 | C24 | C25 | 179.1° | 179.9° |
| C21 | C23 | C28 | C27 | 173.8° | 179.8° |
| C21 | C23 | C28 | CL1 | 4.5° | 0.0° |
| C21 | C23 | C24 | H56 | 0.9° | 0.0° |
| C23 | C24 | C25 | H56 | 180.0° | 179.9° |
| C23 | C24 | C25 | C26 | 5.8° | 0.0° |
| C24 | C23 | C28 | C27 | 2.7° | 0.4° |
| C24 | C23 | C28 | CL1 | 179.0° | 179.7° |
| C23 | C24 | C25 | H57 | 174.2° | 180.0° |
| C28 | C23 | C24 | C25 | 2.5° | 0.2° |
| C23 | C28 | C27 | C26 | 4.7° | 0.5° |
| C23 | C28 | C27 | CL1 | 178.3° | 179.8° |
| C28 | C23 | C24 | H56 | 177.5° | 179.8° |
| C23 | C28 | C27 | H58 | 175.3° | 179.7° |
| C24 | C25 | C26 | H57 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 3.7° | 0.0° |
| C24 | C25 | C26 | N30 | 174.6° | 179.9° |
| C25 | C26 | C27 | N30 | 178.3° | 180.0° |
| C25 | C26 | C27 | C28 | 1.4° | 0.2° |
| C25 | C26 | N30 | C39 | 12.6° | 177.5° |
| C25 | C26 | N30 | C43 | 169.7° | 58.7° |
| C26 | C25 | C24 | H56 | 174.3° | 180.0° |
| C25 | C26 | C27 | H58 | 178.6° | 180.0° |
| C26 | C27 | C28 | H58 | 180.0° | 179.8° |
| C26 | C27 | C28 | CL1 | 177.0° | 179.7° |
| C27 | C26 | N30 | C39 | 169.2° | 2.6° |
| C27 | C26 | N30 | C43 | 12.0° | 121.2° |
| C27 | C26 | C25 | H57 | 176.3° | 180.0° |
| N30 | C26 | C27 | C28 | 179.7° | 179.8° |
| C26 | N30 | C39 | C43 | 157.6° | 123.9° |
| C26 | N30 | C39 | C40 | 156.4° | 176.8° |
| C26 | N30 | C43 | C42 | 157.4° | 176.8° |
| C26 | N30 | C43 | C44 | 74.6° | 63.2° |
| N30 | C26 | C25 | H57 | 5.4° | 0.0° |
| N30 | C26 | C27 | H58 | 0.3° | 0.0° |
| C26 | N30 | C39 | H70 | 36.1° | 63.2° |
| C26 | N30 | C39 | H71 | 83.3° | 56.9° |
| C26 | N30 | C43 | H75 | 41.6° | 56.8° |
| CL1 | C28 | C27 | H58 | 3.0° | 0.1° |
| N30 | C39 | C40 | H70 | 120.3° | 120.0° |
| N30 | C39 | C40 | H71 | 120.3° | 119.9° |
| N30 | C39 | C40 | N41 | 50.0° | 58.4° |
| N30 | C39 | C40 | C46 | 176.2° | 178.4° |
| C39 | N30 | C43 | C42 | 45.6° | 59.3° |
| C39 | N30 | C43 | C44 | 82.4° | 60.6° |
| N30 | C39 | H70 | H71 | 119.1° | 120.1° |
| N30 | C39 | C40 | H72 | 68.1° | 61.6° |
| C39 | N30 | C43 | H75 | 161.5° | 179.3° |
| C43 | N30 | C39 | C40 | 46.0° | 59.3° |
| N30 | C43 | C42 | N41 | 50.6° | 58.4° |
| N30 | C43 | C42 | C44 | 126.1° | 119.9° |
| N30 | C43 | C42 | H75 | 116.2° | 120.0° |
| N30 | C43 | C44 | H75 | 116.5° | 120.0° |
| C43 | N30 | C39 | H70 | 166.3° | 60.6° |
| C43 | N30 | C39 | H71 | 74.3° | 179.2° |
| N30 | C43 | C42 | H73 | 69.8° | 178.4° |
| N30 | C43 | C42 | H74 | 171.0° | 61.6° |
| N30 | C43 | C44 | H77 | 180.0° | 55.9° |
| N30 | C43 | C44 | H78 | 60.0° | 64.1° |
| N30 | C43 | C44 | H76 | 60.0° | 175.9° |
| C32 | C31 | C36 | H59 | 124.9° | 124.3° |
| C31 | C32 | O33 | H61 | 119.8° | 119.8° |
| C31 | C32 | O33 | H60 | 119.9° | 119.8° |
| C31 | C32 | O33 | C34 | 58.4° | 54.5° |
| C32 | C31 | C36 | C37 | 86.0° | 86.8° |
| C31 | C32 | H61 | H60 | 120.5° | 120.4° |
| C32 | C31 | C36 | H65 | 33.2° | 31.9° |
| C32 | C31 | C36 | H66 | 154.8° | 154.4° |
| C36 | C31 | C32 | O33 | 45.9° | 49.0° |
| C31 | C36 | C37 | C35 | 0.1° | 0.0° |
| C31 | C36 | C37 | H65 | 119.2° | 118.8° |
| C31 | C36 | C37 | H66 | 119.2° | 118.8° |
| C36 | C31 | C32 | H61 | 165.8° | 168.8° |
| C36 | C31 | C32 | H60 | 73.9° | 70.8° |
| C31 | C36 | H65 | H66 | 122.4° | 122.4° |
| C31 | C36 | C37 | H68 | 119.0° | 118.8° |
| C31 | C36 | C37 | H67 | 119.2° | 118.8° |
| C32 | O33 | C34 | C35 | 56.8° | 54.5° |
| O33 | C32 | C31 | H59 | 170.8° | 173.3° |
| O33 | C32 | H61 | H60 | 120.5° | 120.3° |
| C32 | O33 | C34 | H63 | 63.0° | 174.2° |
| C32 | O33 | C34 | H62 | 176.6° | 65.4° |
| O33 | C34 | C35 | H63 | 119.8° | 119.7° |
| O33 | C34 | C35 | H62 | 119.8° | 119.9° |
| O33 | C34 | C35 | C37 | 48.2° | 48.9° |
| C34 | O33 | C32 | H61 | 61.5° | 65.3° |
| C34 | O33 | C32 | H60 | 178.2° | 174.3° |
| O33 | C34 | H63 | H62 | 120.5° | 120.4° |
| O33 | C34 | C35 | H64 | 172.4° | 173.3° |
| C34 | C35 | C37 | H64 | 124.3° | 124.4° |
| C34 | C35 | C37 | C36 | 86.4° | 86.8° |
| C35 | C34 | H63 | H62 | 120.5° | 120.3° |
| C34 | C35 | C37 | H68 | 154.5° | 154.4° |
| C34 | C35 | C37 | H67 | 32.7° | 32.0° |
| C35 | C37 | C36 | H68 | 119.1° | 118.8° |
| C35 | C37 | C36 | H67 | 119.1° | 118.8° |
| C37 | C35 | C34 | H63 | 168.0° | 70.8° |
| C37 | C35 | C34 | H62 | 71.6° | 168.8° |
| C35 | C37 | C36 | H65 | 119.1° | 118.8° |
| C35 | C37 | C36 | H66 | 119.3° | 118.8° |
| C35 | C37 | H68 | H67 | 122.5° | 122.3° |
| C37 | C36 | C31 | H59 | 149.1° | 148.8° |
| C36 | C37 | C35 | H64 | 149.3° | 148.8° |
| C37 | C36 | H65 | H66 | 122.4° | 122.3° |
| C36 | C37 | H68 | H67 | 122.6° | 122.4° |
| C39 | C40 | N41 | C46 | 121.5° | 120.0° |
| C39 | C40 | N41 | H72 | 117.6° | 120.0° |
| C39 | C40 | C46 | H72 | 115.6° | 120.1° |
| C39 | C40 | N41 | C42 | 58.2° | 59.3° |
| C39 | C40 | N41 | C45 | 178.0° | 176.8° |
| C40 | C39 | H70 | H71 | 119.1° | 120.0° |
| C39 | C40 | C46 | H82 | 180.0° | 60.0° |
| C39 | C40 | C46 | H83 | 60.0° | 180.0° |
| C39 | C40 | C46 | H84 | 60.0° | 60.0° |
| N41 | C40 | C46 | H72 | 121.2° | 120.0° |
| C40 | N41 | C42 | C45 | 125.8° | 123.9° |
| C40 | N41 | C42 | C43 | 59.3° | 59.3° |
| N41 | C40 | C39 | H70 | 170.3° | 61.6° |
| N41 | C40 | C39 | H71 | 70.3° | 178.3° |
| C40 | N41 | C42 | H73 | 61.1° | 179.3° |
| C40 | N41 | C42 | H74 | 179.7° | 60.7° |
| C40 | N41 | C45 | H80 | 180.0° | 60.0° |
| C40 | N41 | C45 | H81 | 60.0° | 180.0° |
| C40 | N41 | C45 | H79 | 60.0° | 60.0° |
| N41 | C40 | C46 | H82 | 56.8° | 59.9° |
| N41 | C40 | C46 | H83 | 176.8° | 60.1° |
| N41 | C40 | C46 | H84 | 63.3° | 179.9° |
| C46 | C40 | N41 | C42 | 179.7° | 179.3° |
| C46 | C40 | N41 | C45 | 56.5° | 56.8° |
| C46 | C40 | C39 | H70 | 63.4° | 58.4° |
| C46 | C40 | C39 | H71 | 55.9° | 61.7° |
| C40 | C46 | H82 | H83 | 120.0° | 120.0° |
| C40 | C46 | H82 | H84 | 120.0° | 120.0° |
| C40 | C46 | H83 | H84 | 120.0° | 120.0° |
| N41 | C42 | C43 | H73 | 120.4° | 120.0° |
| N41 | C42 | C43 | H74 | 120.4° | 120.0° |
| N41 | C42 | C43 | C44 | 75.4° | 61.6° |
| C42 | N41 | C40 | H72 | 59.4° | 60.7° |
| N41 | C42 | H73 | H74 | 118.8° | 120.1° |
| N41 | C42 | C43 | H75 | 166.8° | 178.4° |
| C42 | N41 | C45 | H80 | 54.9° | 176.1° |
| C42 | N41 | C45 | H81 | 65.1° | 56.2° |
| C42 | N41 | C45 | H79 | 174.9° | 63.9° |
| C45 | N41 | C42 | C43 | 174.9° | 176.8° |
| C45 | N41 | C40 | H72 | 64.4° | 63.2° |
| C45 | N41 | C42 | H73 | 64.7° | 56.8° |
| C45 | N41 | C42 | H74 | 54.5° | 63.2° |
| N41 | C45 | H80 | H81 | 120.0° | 120.0° |
| N41 | C45 | H80 | H79 | 120.0° | 120.0° |
| N41 | C45 | H81 | H79 | 120.0° | 120.0° |
| C42 | C43 | C44 | H75 | 117.7° | 120.1° |
| C43 | C42 | H73 | H74 | 118.8° | 120.0° |
| C42 | C43 | C44 | H77 | 54.3° | 63.9° |
| C42 | C43 | C44 | H78 | 65.7° | 176.0° |
| C42 | C43 | C44 | H76 | 174.3° | 56.0° |
| C44 | C43 | C42 | H73 | 164.2° | 58.5° |
| C44 | C43 | C42 | H74 | 45.0° | 178.4° |
| C43 | C44 | H77 | H78 | 120.0° | 120.0° |
| C43 | C44 | H77 | H76 | 120.0° | 119.9° |
| C43 | C44 | H78 | H76 | 120.0° | 120.0° |
| H49 | C14 | C15 | H50 | 1.2° | 0.1° |
| H50 | C15 | C16 | H51 | 3.1° | 0.3° |
| H56 | C24 | C25 | H57 | 5.7° | 0.0° |
| H59 | C31 | C32 | H61 | 69.3° | 66.9° |
| H59 | C31 | C32 | H60 | 51.0° | 53.5° |
| H59 | C31 | C36 | H65 | 91.7° | 92.4° |
| H59 | C31 | C36 | H66 | 29.9° | 30.1° |
| H63 | C34 | C35 | H64 | 67.8° | 53.6° |
| H62 | C34 | C35 | H64 | 52.6° | 66.8° |
| H64 | C35 | C37 | H68 | 30.2° | 30.0° |
| H64 | C35 | C37 | H67 | 91.6° | 92.4° |
| H65 | C36 | C37 | H68 | 121.8° | 122.4° |
| H65 | C36 | C37 | H67 | 0.0° | 0.0° |
| H66 | C36 | C37 | H68 | 0.2° | 0.0° |
| H66 | C36 | C37 | H67 | 121.6° | 122.4° |
| H70 | C39 | C40 | H72 | 52.3° | 178.4° |
| H71 | C39 | C40 | H72 | 171.6° | 58.3° |
| H72 | C40 | C46 | H82 | 64.4° | 179.9° |
| H72 | C40 | C46 | H83 | 55.6° | 60.0° |
| H72 | C40 | C46 | H84 | 175.6° | 60.1° |
| H73 | C42 | C43 | H75 | 46.4° | 61.6° |
| H74 | C42 | C43 | H75 | 72.8° | 58.4° |
| H75 | C43 | C44 | H77 | 63.5° | 176.0° |
| H75 | C43 | C44 | H78 | 176.5° | 56.0° |
| H75 | C43 | C44 | H76 | 56.6° | 64.1° |
| H77 | C44 | H78 | H76 | 120.0° | 120.0° |
| H80 | C45 | H81 | H79 | 120.0° | 120.0° |
| H82 | C46 | H83 | H84 | 119.9° | 119.9° |
