A1L99
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 | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C3 | C11 | sing | 1.48Å | 1.49Å | |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | O7 | sing | 1.36Å | 1.38Å | |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C10 | sing | 1.51Å | 1.50Å | |
| O7 | C8 | sing | 1.43Å | 1.45Å | |
| C8 | N9 | sing | 1.47Å | 1.47Å | |
| N9 | C10 | sing | 1.47Å | 1.47Å | |
| N9 | C12 | sing | 1.35Å | 1.34Å | |
| C11 | C23 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | C27 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.47Å | 1.50Å | |
| C12 | O14 | doub | 1.22Å | 1.23Å | |
| C13 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | C19 | sing | 1.40Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | CL21 | sing | 1.74Å | 1.74Å | |
| C16 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | N22 | sing | 1.39Å | 1.44Å | |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | CL20 | sing | 1.73Å | 1.74Å | |
| N22 | C40 | sing | 1.48Å | 1.47Å | |
| N22 | C42 | sing | 1.48Å | 1.47Å | |
| C23 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | F32 | sing | 1.35Å | 1.35Å | |
| C24 | C25 | doub | 1.40Å | 1.40Å | Aromatic |
| C25 | C26 | sing | 1.40Å | 1.41Å | Aromatic |
| C25 | C28 | sing | 1.47Å | 1.51Å | |
| C26 | C27 | doub | 1.39Å | 1.40Å | Aromatic |
| C26 | N31 | sing | 1.39Å | 1.43Å | |
| C28 | O29 | doub | 1.22Å | 1.24Å | |
| C28 | O30 | sing | 1.35Å | 1.25Å | |
| N31 | C33 | sing | 1.49Å | 1.47Å | |
| N31 | C37 | sing | 1.49Å | 1.47Å | |
| C33 | C34 | sing | 1.54Å | 1.52Å | |
| C33 | C38 | sing | 1.55Å | 1.52Å | |
| C34 | O35 | sing | 1.43Å | 1.44Å | |
| O35 | C36 | sing | 1.43Å | 1.44Å | |
| C36 | C37 | sing | 1.54Å | 1.52Å | |
| C37 | C39 | sing | 1.55Å | 1.53Å | |
| C38 | C39 | sing | 1.54Å | 1.55Å | |
| C40 | C41 | sing | 1.52Å | 1.58Å | |
| C41 | C42 | sing | 1.52Å | 1.58Å | |
| C41 | C43 | sing | 1.53Å | 1.55Å | |
| C41 | C45 | sing | 1.53Å | 1.55Å | |
| C43 | C44 | sing | 1.54Å | 1.53Å | |
| C44 | C45 | sing | 1.54Å | 1.53Å | |
| C44 | O46 | sing | 1.43Å | 1.41Å | |
| O46 | C47 | sing | 1.43Å | 1.43Å | |
| C1 | H48 | sing | 1.08Å | 1.08Å | |
| C2 | H49 | sing | 1.08Å | 1.08Å | |
| C6 | H50 | sing | 1.08Å | 1.08Å | |
| C8 | H52 | sing | 1.09Å | 1.10Å | |
| C8 | H51 | sing | 1.09Å | 1.10Å | |
| C10 | H53 | sing | 1.09Å | 1.10Å | |
| C10 | H54 | sing | 1.09Å | 1.10Å | |
| C16 | H55 | sing | 1.08Å | 1.08Å | |
| C18 | H56 | sing | 1.08Å | 1.08Å | |
| C24 | H57 | sing | 1.08Å | 1.08Å | |
| C27 | H58 | sing | 1.08Å | 1.08Å | |
| O30 | H1 | sing | 0.97Å | 0.95Å | |
| C33 | H60 | sing | 1.09Å | 1.10Å | |
| C34 | H62 | sing | 1.09Å | 1.10Å | |
| C34 | H61 | sing | 1.09Å | 1.10Å | |
| C36 | H64 | sing | 1.09Å | 1.10Å | |
| C36 | H63 | sing | 1.09Å | 1.10Å | |
| C37 | H65 | sing | 1.09Å | 1.10Å | |
| C38 | H66 | sing | 1.09Å | 1.10Å | |
| C38 | H67 | sing | 1.09Å | 1.10Å | |
| C39 | H69 | sing | 1.09Å | 1.10Å | |
| C39 | H68 | sing | 1.09Å | 1.10Å | |
| C40 | H70 | sing | 1.09Å | 1.10Å | |
| C40 | H71 | sing | 1.09Å | 1.10Å | |
| C42 | H73 | sing | 1.09Å | 1.10Å | |
| C42 | H72 | sing | 1.09Å | 1.10Å | |
| C43 | H75 | sing | 1.09Å | 1.10Å | |
| C43 | H74 | sing | 1.09Å | 1.10Å | |
| C44 | H76 | sing | 1.09Å | 1.10Å | |
| C45 | H78 | sing | 1.09Å | 1.10Å | |
| C45 | H77 | sing | 1.09Å | 1.10Å | |
| C47 | H81 | sing | 1.09Å | 1.10Å | |
| C47 | H79 | sing | 1.09Å | 1.10Å | |
| C47 | H80 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.7° | 120.1° |
| C1 | C2 | C3 | 121.3° | 119.9° |
| C2 | C1 | H48 | 120.1° | 120.0° |
| C1 | C2 | H49 | 119.3° | 120.1° |
| C1 | C6 | C5 | 120.5° | 120.6° |
| C6 | C1 | H48 | 120.1° | 119.9° |
| C1 | C6 | H50 | 119.8° | 119.7° |
| C2 | C3 | C4 | 118.3° | 120.0° |
| C2 | C3 | C11 | 120.3° | 120.0° |
| C3 | C2 | H49 | 119.3° | 120.0° |
| C4 | C3 | C11 | 121.3° | 120.0° |
| C3 | C4 | C5 | 120.8° | 119.4° |
| C3 | C4 | O7 | 116.0° | 118.4° |
| C3 | C11 | C23 | 121.7° | 119.9° |
| C3 | C11 | C27 | 120.4° | 119.9° |
| C5 | C4 | O7 | 123.1° | 122.2° |
| C4 | C5 | C6 | 119.2° | 120.1° |
| C4 | C5 | C10 | 119.2° | 121.1° |
| C4 | O7 | C8 | 115.9° | 118.3° |
| C6 | C5 | C10 | 121.5° | 118.8° |
| C5 | C6 | H50 | 119.8° | 119.7° |
| C5 | C10 | N9 | 107.3° | 108.7° |
| C5 | C10 | H53 | 110.0° | 109.7° |
| C5 | C10 | H54 | 110.0° | 109.6° |
| O7 | C8 | N9 | 106.0° | 107.8° |
| O7 | C8 | H52 | 110.3° | 109.8° |
| O7 | C8 | H51 | 110.4° | 109.8° |
| C8 | N9 | C10 | 112.9° | 117.0° |
| C8 | N9 | C12 | 125.2° | 121.5° |
| N9 | C8 | H52 | 110.4° | 109.8° |
| N9 | C8 | H51 | 110.3° | 109.7° |
| C10 | N9 | C12 | 121.2° | 121.5° |
| N9 | C10 | H53 | 110.0° | 109.5° |
| N9 | C10 | H54 | 110.0° | 109.7° |
| N9 | C12 | C13 | 118.8° | 120.0° |
| N9 | C12 | O14 | 122.2° | 120.0° |
| C23 | C11 | C27 | 117.5° | 120.1° |
| C11 | C23 | C24 | 122.4° | 120.2° |
| C11 | C23 | F32 | 119.4° | 119.9° |
| C11 | C27 | C26 | 121.9° | 120.0° |
| C11 | C27 | H58 | 119.1° | 120.0° |
| C13 | C12 | O14 | 118.9° | 120.0° |
| C12 | C13 | C15 | 121.1° | 120.1° |
| C12 | C13 | C19 | 120.5° | 120.1° |
| C15 | C13 | C19 | 118.2° | 119.8° |
| C13 | C15 | C16 | 121.4° | 119.9° |
| C13 | C15 | CL21 | 119.4° | 120.1° |
| C13 | C19 | C18 | 121.2° | 119.9° |
| C13 | C19 | CL20 | 119.5° | 120.1° |
| C16 | C15 | CL21 | 119.2° | 120.0° |
| C15 | C16 | C17 | 119.6° | 120.0° |
| C15 | C16 | H55 | 120.2° | 120.0° |
| C16 | C17 | C18 | 120.0° | 120.3° |
| C16 | C17 | N22 | 120.1° | 119.8° |
| C17 | C16 | H55 | 120.2° | 120.0° |
| C18 | C17 | N22 | 119.9° | 119.9° |
| C17 | C18 | C19 | 119.6° | 120.1° |
| C17 | C18 | H56 | 120.2° | 120.0° |
| C17 | N22 | C40 | 129.0° | 111.0° |
| C17 | N22 | C42 | 128.3° | 111.0° |
| C18 | C19 | CL20 | 119.3° | 120.0° |
| C19 | C18 | H56 | 120.2° | 119.9° |
| C40 | N22 | C42 | 102.6° | 88.1° |
| N22 | C40 | C41 | 81.9° | 87.6° |
| N22 | C40 | H70 | 115.9° | 113.5° |
| N22 | C40 | H71 | 115.9° | 113.5° |
| N22 | C42 | C41 | 82.2° | 87.6° |
| N22 | C42 | H73 | 115.8° | 113.6° |
| N22 | C42 | H72 | 115.8° | 113.5° |
| C24 | C23 | F32 | 117.8° | 119.9° |
| C23 | C24 | C25 | 119.6° | 120.0° |
| C23 | C24 | H57 | 120.2° | 120.0° |
| C24 | C25 | C26 | 119.5° | 119.9° |
| C24 | C25 | C28 | 117.3° | 120.0° |
| C25 | C24 | H57 | 120.2° | 120.0° |
| C26 | C25 | C28 | 123.1° | 120.1° |
| C25 | C26 | C27 | 118.8° | 119.8° |
| C25 | C26 | N31 | 121.5° | 120.1° |
| C25 | C28 | O29 | 118.0° | 120.0° |
| C25 | C28 | O30 | 117.8° | 120.0° |
| C27 | C26 | N31 | 119.7° | 120.1° |
| C26 | C27 | H58 | 119.0° | 120.0° |
| C26 | N31 | C33 | 119.6° | 111.0° |
| C26 | N31 | C37 | 119.8° | 111.0° |
| O29 | C28 | O30 | 124.2° | 120.0° |
| C28 | O30 | H1 | 109.5° | 117.0° |
| C33 | N31 | C37 | 102.2° | 102.8° |
| N31 | C33 | C34 | 109.9° | 106.8° |
| N31 | C33 | C38 | 100.3° | 103.9° |
| N31 | C33 | H60 | 112.0° | 112.5° |
| N31 | C37 | C36 | 110.3° | 106.8° |
| N31 | C37 | C39 | 101.3° | 103.9° |
| N31 | C37 | H65 | 112.2° | 112.6° |
| C34 | C33 | C38 | 111.9° | 107.5° |
| C33 | C34 | O35 | 109.4° | 108.8° |
| C34 | C33 | H60 | 111.2° | 112.4° |
| C33 | C34 | H62 | 109.5° | 109.5° |
| C33 | C34 | H61 | 109.5° | 109.6° |
| C33 | C38 | C39 | 103.6° | 104.6° |
| C38 | C33 | H60 | 111.1° | 113.0° |
| C33 | C38 | H66 | 110.9° | 110.4° |
| C33 | C38 | H67 | 110.9° | 110.4° |
| C34 | O35 | C36 | 111.6° | 114.6° |
| O35 | C34 | H62 | 109.5° | 109.6° |
| O35 | C34 | H61 | 109.5° | 109.6° |
| O35 | C36 | C37 | 107.5° | 108.8° |
| O35 | C36 | H64 | 110.0° | 109.5° |
| O35 | C36 | H63 | 110.0° | 109.6° |
| C36 | C37 | C39 | 109.8° | 107.5° |
| C37 | C36 | H64 | 110.0° | 109.6° |
| C37 | C36 | H63 | 110.0° | 109.6° |
| C36 | C37 | H65 | 111.4° | 112.4° |
| C37 | C39 | C38 | 104.1° | 104.7° |
| C39 | C37 | H65 | 111.3° | 113.1° |
| C37 | C39 | H69 | 110.8° | 110.4° |
| C37 | C39 | H68 | 110.8° | 110.4° |
| C39 | C38 | H66 | 110.9° | 110.4° |
| C39 | C38 | H67 | 110.9° | 110.4° |
| C38 | C39 | H69 | 110.8° | 110.4° |
| C38 | C39 | H68 | 110.8° | 110.4° |
| C40 | C41 | C42 | 93.2° | 84.8° |
| C40 | C41 | C43 | 118.6° | 122.0° |
| C40 | C41 | C45 | 121.1° | 122.0° |
| C41 | C40 | H70 | 115.9° | 113.5° |
| C41 | C40 | H71 | 115.9° | 113.6° |
| C42 | C41 | C43 | 120.1° | 122.0° |
| C42 | C41 | C45 | 120.1° | 122.0° |
| C41 | C42 | H73 | 115.8° | 113.6° |
| C41 | C42 | H72 | 115.8° | 113.5° |
| C43 | C41 | C45 | 86.7° | 88.4° |
| C41 | C43 | C44 | 86.6° | 86.7° |
| C41 | C43 | H75 | 114.8° | 113.7° |
| C41 | C43 | H74 | 114.9° | 113.7° |
| C41 | C45 | C44 | 86.6° | 86.7° |
| C41 | C45 | H78 | 114.9° | 113.7° |
| C41 | C45 | H77 | 114.9° | 113.7° |
| C43 | C44 | C45 | 88.5° | 87.3° |
| C43 | C44 | O46 | 116.2° | 113.5° |
| C44 | C43 | H75 | 114.9° | 113.7° |
| C44 | C43 | H74 | 114.8° | 113.7° |
| C43 | C44 | H76 | 110.7° | 113.6° |
| C45 | C44 | O46 | 116.0° | 113.6° |
| C45 | C44 | H76 | 110.7° | 113.6° |
| C44 | C45 | H78 | 114.8° | 113.6° |
| C44 | C45 | H77 | 114.8° | 113.7° |
| C44 | O46 | C47 | 114.8° | 113.9° |
| O46 | C44 | H76 | 112.6° | 112.9° |
| O46 | C47 | H81 | 109.5° | 109.5° |
| O46 | C47 | H79 | 109.5° | 109.4° |
| O46 | C47 | H80 | 109.5° | 109.5° |
| H52 | C8 | H51 | 109.4° | 109.8° |
| H53 | C10 | H54 | 109.5° | 109.6° |
| H62 | C34 | H61 | 109.5° | 109.6° |
| H64 | C36 | H63 | 109.5° | 109.7° |
| H66 | C38 | H67 | 109.5° | 110.5° |
| H69 | C39 | H68 | 109.5° | 110.4° |
| H70 | C40 | H71 | 109.5° | 112.8° |
| H73 | C42 | H72 | 109.5° | 112.8° |
| H75 | C43 | H74 | 109.5° | 113.0° |
| H78 | C45 | H77 | 109.5° | 113.0° |
| H81 | C47 | H79 | 109.5° | 109.5° |
| H81 | C47 | H80 | 109.5° | 109.4° |
| H79 | C47 | H80 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H48 | 180.0° | 179.8° |
| C1 | C2 | C3 | H49 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 3.8° | 0.1° |
| C1 | C2 | C3 | C11 | 179.8° | 180.0° |
| C2 | C1 | C6 | C5 | 0.4° | 0.0° |
| C2 | C1 | C6 | H50 | 179.7° | 180.0° |
| C6 | C1 | C2 | C3 | 1.9° | 0.1° |
| C1 | C6 | C5 | C4 | 0.8° | 0.5° |
| C1 | C6 | C5 | H50 | 180.0° | 180.0° |
| C1 | C6 | C5 | C10 | 179.7° | 179.0° |
| C6 | C1 | C2 | H49 | 178.1° | 179.8° |
| C2 | C3 | C4 | C11 | 176.4° | 179.9° |
| C2 | C3 | C4 | C5 | 4.2° | 0.5° |
| C2 | C3 | C4 | O7 | 177.8° | 178.8° |
| C2 | C3 | C11 | C23 | 45.8° | 115.0° |
| C2 | C3 | C11 | C27 | 127.0° | 64.8° |
| C3 | C2 | C1 | H48 | 178.1° | 179.9° |
| C3 | C4 | C5 | O7 | 177.9° | 179.3° |
| C3 | C4 | C5 | C6 | 2.7° | 0.7° |
| C3 | C4 | C5 | C10 | 178.3° | 178.7° |
| C3 | C4 | O7 | C8 | 168.0° | 161.2° |
| C4 | C3 | C11 | C23 | 130.6° | 64.9° |
| C4 | C3 | C11 | C27 | 56.7° | 115.3° |
| C4 | C3 | C2 | H49 | 176.2° | 180.0° |
| C11 | C3 | C4 | C5 | 179.4° | 179.6° |
| C11 | C3 | C4 | O7 | 1.3° | 1.1° |
| C3 | C11 | C23 | C27 | 172.9° | 179.8° |
| C3 | C11 | C23 | C24 | 178.9° | 180.0° |
| C3 | C11 | C23 | F32 | 9.1° | 0.1° |
| C3 | C11 | C27 | C26 | 177.6° | 179.7° |
| C11 | C3 | C2 | H49 | 0.2° | 0.1° |
| C3 | C11 | C27 | H58 | 2.4° | 0.1° |
| C4 | C5 | C6 | C10 | 178.9° | 179.4° |
| C5 | C4 | O7 | C8 | 14.0° | 19.5° |
| C4 | C5 | C10 | N9 | 20.1° | 12.8° |
| C4 | C5 | C6 | H50 | 179.3° | 179.6° |
| C4 | C5 | C10 | H53 | 139.8° | 106.9° |
| C4 | C5 | C10 | H54 | 99.6° | 132.7° |
| O7 | C4 | C5 | C6 | 179.4° | 178.6° |
| O7 | C4 | C5 | C10 | 0.4° | 2.0° |
| C4 | O7 | C8 | N9 | 45.3° | 44.9° |
| C4 | O7 | C8 | H52 | 74.1° | 164.5° |
| C4 | O7 | C8 | H51 | 164.8° | 74.7° |
| C6 | C5 | C10 | N9 | 161.0° | 167.8° |
| C5 | C6 | C1 | H48 | 179.7° | 179.7° |
| C6 | C5 | C10 | H53 | 41.3° | 72.5° |
| C6 | C5 | C10 | H54 | 79.4° | 47.9° |
| C5 | C10 | N9 | C8 | 55.4° | 41.9° |
| C5 | C10 | N9 | H53 | 119.7° | 119.8° |
| C5 | C10 | N9 | H54 | 119.7° | 119.8° |
| C5 | C10 | N9 | C12 | 115.0° | 138.0° |
| C10 | C5 | C6 | H50 | 0.3° | 1.0° |
| C5 | C10 | H53 | H54 | 121.0° | 120.4° |
| O7 | C8 | N9 | H52 | 119.5° | 119.7° |
| O7 | C8 | N9 | H51 | 119.5° | 119.6° |
| O7 | C8 | N9 | C10 | 69.3° | 58.4° |
| O7 | C8 | N9 | C12 | 100.7° | 121.5° |
| O7 | C8 | H52 | H51 | 121.6° | 120.9° |
| C8 | N9 | C10 | C12 | 170.4° | 180.0° |
| C8 | N9 | C12 | C13 | 7.9° | 0.0° |
| C8 | N9 | C12 | O14 | 169.0° | 180.0° |
| N9 | C8 | H52 | H51 | 121.6° | 120.7° |
| C8 | N9 | C10 | H53 | 175.1° | 77.8° |
| C8 | N9 | C10 | H54 | 64.3° | 161.7° |
| C10 | N9 | C12 | C13 | 177.1° | 180.0° |
| C10 | N9 | C12 | O14 | 0.2° | 0.0° |
| C10 | N9 | C8 | H52 | 50.1° | 178.1° |
| C10 | N9 | C8 | H51 | 171.2° | 61.2° |
| N9 | C10 | H53 | H54 | 121.0° | 120.5° |
| N9 | C12 | C13 | O14 | 177.0° | 180.0° |
| N9 | C12 | C13 | C15 | 81.6° | 90.0° |
| N9 | C12 | C13 | C19 | 103.3° | 89.7° |
| C12 | N9 | C8 | H52 | 139.9° | 1.9° |
| C12 | N9 | C8 | H51 | 18.8° | 118.9° |
| C12 | N9 | C10 | H53 | 4.7° | 102.2° |
| C12 | N9 | C10 | H54 | 125.3° | 18.2° |
| C11 | C23 | C24 | F32 | 172.1° | 180.0° |
| C11 | C23 | C24 | C25 | 4.4° | 0.0° |
| C23 | C11 | C27 | C26 | 4.6° | 0.4° |
| C11 | C23 | C24 | H57 | 175.6° | 180.0° |
| C23 | C11 | C27 | H58 | 175.4° | 179.7° |
| C27 | C11 | C23 | C24 | 6.0° | 0.2° |
| C27 | C11 | C23 | F32 | 178.0° | 179.8° |
| C11 | C27 | C26 | C25 | 1.6° | 0.5° |
| C11 | C27 | C26 | H58 | 180.0° | 179.9° |
| C11 | C27 | C26 | N31 | 179.3° | 179.8° |
| C12 | C13 | C15 | C19 | 175.1° | 179.6° |
| C12 | C13 | C15 | C16 | 174.8° | 180.0° |
| C12 | C13 | C15 | CL21 | 7.8° | 0.1° |
| C12 | C13 | C19 | C18 | 174.6° | 179.7° |
| C12 | C13 | C19 | CL20 | 5.0° | 0.0° |
| O14 | C12 | C13 | C15 | 101.3° | 90.0° |
| O14 | C12 | C13 | C19 | 73.7° | 90.3° |
| C13 | C15 | C16 | CL21 | 177.4° | 179.9° |
| C13 | C15 | C16 | C17 | 0.6° | 0.1° |
| C15 | C13 | C19 | C18 | 0.5° | 0.6° |
| C15 | C13 | C19 | CL20 | 179.8° | 179.7° |
| C13 | C15 | C16 | H55 | 179.4° | 179.9° |
| C19 | C13 | C15 | C16 | 0.4° | 0.4° |
| C19 | C13 | C15 | CL21 | 177.1° | 179.7° |
| C13 | C19 | C18 | C17 | 0.9° | 0.6° |
| C13 | C19 | C18 | CL20 | 179.6° | 179.7° |
| C13 | C19 | C18 | H56 | 179.1° | 179.7° |
| C15 | C16 | C17 | H55 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 1.0° | 0.0° |
| C15 | C16 | C17 | N22 | 179.9° | 180.0° |
| CL21 | C15 | C16 | C17 | 176.8° | 180.0° |
| CL21 | C15 | C16 | H55 | 3.2° | 0.0° |
| C16 | C17 | C18 | N22 | 178.9° | 180.0° |
| C16 | C17 | C18 | C19 | 1.2° | 0.3° |
| C16 | C17 | N22 | C40 | 5.5° | 36.4° |
| C16 | C17 | N22 | C42 | 176.1° | 132.8° |
| C16 | C17 | C18 | H56 | 178.8° | 180.0° |
| C17 | C18 | C19 | H56 | 180.0° | 179.7° |
| C17 | C18 | C19 | CL20 | 179.4° | 179.7° |
| C18 | C17 | N22 | C40 | 173.4° | 143.6° |
| C18 | C17 | N22 | C42 | 5.0° | 47.3° |
| C18 | C17 | C16 | H55 | 179.0° | 180.0° |
| N22 | C17 | C18 | C19 | 179.9° | 179.7° |
| C17 | N22 | C40 | C42 | 178.7° | 111.8° |
| C17 | N22 | C40 | C41 | 175.6° | 137.8° |
| C17 | N22 | C42 | C41 | 175.6° | 137.9° |
| N22 | C17 | C16 | H55 | 0.1° | 0.0° |
| N22 | C17 | C18 | H56 | 0.0° | 0.1° |
| C17 | N22 | C40 | H70 | 60.8° | 107.5° |
| C17 | N22 | C40 | H71 | 69.5° | 23.1° |
| C17 | N22 | C42 | H73 | 69.4° | 23.1° |
| C17 | N22 | C42 | H72 | 60.7° | 107.5° |
| CL20 | C19 | C18 | H56 | 0.5° | 0.1° |
| N22 | C40 | C41 | H70 | 114.9° | 114.7° |
| N22 | C40 | C41 | H71 | 114.9° | 114.7° |
| C40 | N22 | C42 | C41 | 3.1° | 26.0° |
| N22 | C40 | C41 | C43 | 124.2° | 99.5° |
| N22 | C40 | C41 | C45 | 131.2° | 150.0° |
| N22 | C40 | H70 | H71 | 133.3° | 130.9° |
| C40 | N22 | C42 | H73 | 111.8° | 88.7° |
| C40 | N22 | C42 | H72 | 118.0° | 140.6° |
| N22 | C42 | C41 | H73 | 114.9° | 114.7° |
| N22 | C42 | C41 | H72 | 114.9° | 114.7° |
| N22 | C42 | C41 | C43 | 123.1° | 99.5° |
| N22 | C42 | C41 | C45 | 131.9° | 150.0° |
| C42 | N22 | C40 | H70 | 118.0° | 140.7° |
| C42 | N22 | C40 | H71 | 111.8° | 88.7° |
| N22 | C42 | H73 | H72 | 133.1° | 131.0° |
| C23 | C24 | C25 | H57 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 1.2° | 0.0° |
| C23 | C24 | C25 | C28 | 176.6° | 180.0° |
| F32 | C23 | C24 | C25 | 176.5° | 180.0° |
| F32 | C23 | C24 | H57 | 3.5° | 0.1° |
| C24 | C25 | C26 | C28 | 177.7° | 180.0° |
| C24 | C25 | C26 | C27 | 0.2° | 0.2° |
| C24 | C25 | C26 | N31 | 178.9° | 180.0° |
| C24 | C25 | C28 | O29 | 135.0° | 180.0° |
| C24 | C25 | C28 | O30 | 46.2° | 0.0° |
| C25 | C26 | C27 | N31 | 179.1° | 179.8° |
| C26 | C25 | C28 | O29 | 47.2° | 0.0° |
| C26 | C25 | C28 | O30 | 131.6° | 180.0° |
| C25 | C26 | N31 | C33 | 59.9° | 73.3° |
| C25 | C26 | N31 | C37 | 172.9° | 173.0° |
| C26 | C25 | C24 | H57 | 178.8° | 180.0° |
| C25 | C26 | C27 | H58 | 178.4° | 179.7° |
| C28 | C25 | C26 | C27 | 177.9° | 179.8° |
| C28 | C25 | C26 | N31 | 1.2° | 0.0° |
| C25 | C28 | O29 | O30 | 178.7° | 180.0° |
| C28 | C25 | C24 | H57 | 3.3° | 0.0° |
| C25 | C28 | O30 | H1 | 178.8° | 180.0° |
| C27 | C26 | N31 | C33 | 119.2° | 106.5° |
| C27 | C26 | N31 | C37 | 8.0° | 7.2° |
| C26 | N31 | C33 | C37 | 134.9° | 118.7° |
| C26 | N31 | C33 | C34 | 159.9° | 170.9° |
| C26 | N31 | C33 | C38 | 82.1° | 75.6° |
| C26 | N31 | C37 | C36 | 158.0° | 170.8° |
| C26 | N31 | C37 | C39 | 85.7° | 75.6° |
| N31 | C26 | C27 | H58 | 0.7° | 0.1° |
| C26 | N31 | C33 | H60 | 35.8° | 47.0° |
| C26 | N31 | C37 | H65 | 33.1° | 47.1° |
| O29 | C28 | O30 | H1 | 0.0° | 0.0° |
| N31 | C33 | C34 | C38 | 110.5° | 111.1° |
| N31 | C33 | C34 | H60 | 124.5° | 123.9° |
| N31 | C33 | C38 | H60 | 118.5° | 122.3° |
| N31 | C33 | C34 | O35 | 62.1° | 62.0° |
| C33 | N31 | C37 | C36 | 67.1° | 70.4° |
| C33 | N31 | C37 | C39 | 49.1° | 43.1° |
| N31 | C33 | C38 | C39 | 34.8° | 26.2° |
| N31 | C33 | C34 | H62 | 57.9° | 57.7° |
| N31 | C33 | C34 | H61 | 177.9° | 178.1° |
| C33 | N31 | C37 | H65 | 168.0° | 165.9° |
| N31 | C33 | C38 | H66 | 153.8° | 145.0° |
| N31 | C33 | C38 | H67 | 84.3° | 92.6° |
| C37 | N31 | C33 | C34 | 65.2° | 70.4° |
| C37 | N31 | C33 | C38 | 52.8° | 43.1° |
| N31 | C37 | C36 | O35 | 64.3° | 62.1° |
| N31 | C37 | C36 | C39 | 110.8° | 111.0° |
| N31 | C37 | C36 | H65 | 125.4° | 123.9° |
| N31 | C37 | C39 | H65 | 119.5° | 122.4° |
| N31 | C37 | C39 | C38 | 25.6° | 26.1° |
| C37 | N31 | C33 | H60 | 170.8° | 165.7° |
| N31 | C37 | C36 | H64 | 55.4° | 57.7° |
| N31 | C37 | C36 | H63 | 176.0° | 178.1° |
| N31 | C37 | C39 | H69 | 93.5° | 92.7° |
| N31 | C37 | C39 | H68 | 144.8° | 144.9° |
| C34 | C33 | C38 | H60 | 125.0° | 124.7° |
| C33 | C34 | O35 | H62 | 120.0° | 119.8° |
| C33 | C34 | O35 | H61 | 120.0° | 119.8° |
| C33 | C34 | O35 | C36 | 56.8° | 54.4° |
| C34 | C33 | C38 | C39 | 81.7° | 86.9° |
| C33 | C34 | H62 | H61 | 120.0° | 120.3° |
| C34 | C33 | C38 | H66 | 37.4° | 31.9° |
| C34 | C33 | C38 | H67 | 159.3° | 154.4° |
| C38 | C33 | C34 | O35 | 48.4° | 49.0° |
| C33 | C38 | C39 | C37 | 5.6° | 0.0° |
| C33 | C38 | C39 | H66 | 119.1° | 118.8° |
| C33 | C38 | C39 | H67 | 119.1° | 118.8° |
| C38 | C33 | C34 | H62 | 168.4° | 168.8° |
| C38 | C33 | C34 | H61 | 71.6° | 70.9° |
| C33 | C38 | H66 | H67 | 122.7° | 122.4° |
| C33 | C38 | C39 | H69 | 124.7° | 118.8° |
| C33 | C38 | C39 | H68 | 113.5° | 118.8° |
| C34 | O35 | C36 | C37 | 57.2° | 54.4° |
| O35 | C34 | C33 | H60 | 173.4° | 174.0° |
| O35 | C34 | H62 | H61 | 120.0° | 120.4° |
| C34 | O35 | C36 | H64 | 62.5° | 65.4° |
| C34 | O35 | C36 | H63 | 176.9° | 174.3° |
| O35 | C36 | C37 | H64 | 119.7° | 119.8° |
| O35 | C36 | C37 | H63 | 119.7° | 119.8° |
| O35 | C36 | C37 | C39 | 46.5° | 49.0° |
| C36 | O35 | C34 | H62 | 63.2° | 65.4° |
| C36 | O35 | C34 | H61 | 176.8° | 174.2° |
| O35 | C36 | H64 | H63 | 120.9° | 120.3° |
| O35 | C36 | C37 | H65 | 170.3° | 174.1° |
| C36 | C37 | C39 | H65 | 123.9° | 124.6° |
| C36 | C37 | C39 | C38 | 91.0° | 86.8° |
| C37 | C36 | H64 | H63 | 120.9° | 120.4° |
| C36 | C37 | C39 | H69 | 149.9° | 154.3° |
| C36 | C37 | C39 | H68 | 28.1° | 31.9° |
| C37 | C39 | C38 | H69 | 119.2° | 118.8° |
| C37 | C39 | C38 | H68 | 119.1° | 118.8° |
| C39 | C37 | C36 | H64 | 166.2° | 168.7° |
| C39 | C37 | C36 | H63 | 73.2° | 70.8° |
| C37 | C39 | C38 | H66 | 124.7° | 118.8° |
| C37 | C39 | C38 | H67 | 113.5° | 118.8° |
| C37 | C39 | H69 | H68 | 122.5° | 122.4° |
| C39 | C38 | C33 | H60 | 153.3° | 148.4° |
| C38 | C39 | C37 | H65 | 145.1° | 148.5° |
| C39 | C38 | H66 | H67 | 122.7° | 122.4° |
| C38 | C39 | H69 | H68 | 122.5° | 122.3° |
| C40 | C41 | C42 | C43 | 125.9° | 124.8° |
| C40 | C41 | C42 | C45 | 129.0° | 124.7° |
| C40 | C41 | C43 | C45 | 123.9° | 127.4° |
| C40 | C41 | C43 | C44 | 98.9° | 102.6° |
| C40 | C41 | C45 | C44 | 96.7° | 102.6° |
| C41 | C40 | H70 | H71 | 133.2° | 131.0° |
| C40 | C41 | C42 | H73 | 112.1° | 89.5° |
| C40 | C41 | C42 | H72 | 117.7° | 139.9° |
| C40 | C41 | C43 | H75 | 145.2° | 142.9° |
| C40 | C41 | C43 | H74 | 17.0° | 11.8° |
| C40 | C41 | C45 | H78 | 19.2° | 11.8° |
| C40 | C41 | C45 | H77 | 147.5° | 142.9° |
| C42 | C41 | C43 | C45 | 123.2° | 127.4° |
| C42 | C41 | C43 | C44 | 148.3° | 152.1° |
| C42 | C41 | C45 | C44 | 148.2° | 152.2° |
| C42 | C41 | C40 | H70 | 117.7° | 140.0° |
| C42 | C41 | C40 | H71 | 112.0° | 89.4° |
| C41 | C42 | H73 | H72 | 133.1° | 130.9° |
| C42 | C41 | C43 | H75 | 32.4° | 37.6° |
| C42 | C41 | C43 | H74 | 95.9° | 93.5° |
| C42 | C41 | C45 | H78 | 95.9° | 93.4° |
| C42 | C41 | C45 | H77 | 32.4° | 37.7° |
| C41 | C43 | C44 | H75 | 115.9° | 114.5° |
| C41 | C43 | C44 | H74 | 115.9° | 114.4° |
| C43 | C41 | C45 | C44 | 25.0° | 24.8° |
| C41 | C43 | C44 | O46 | 143.8° | 139.1° |
| C43 | C41 | C40 | H70 | 9.3° | 15.2° |
| C43 | C41 | C40 | H71 | 121.0° | 145.8° |
| C43 | C41 | C42 | H73 | 122.0° | 145.8° |
| C43 | C41 | C42 | H72 | 8.2° | 15.2° |
| C41 | C43 | H75 | H74 | 130.9° | 131.5° |
| C41 | C43 | C44 | H76 | 86.1° | 90.1° |
| C43 | C41 | C45 | H78 | 140.9° | 139.2° |
| C43 | C41 | C45 | H77 | 90.8° | 89.7° |
| C41 | C45 | C44 | H78 | 115.9° | 114.5° |
| C41 | C45 | C44 | H77 | 115.9° | 114.5° |
| C41 | C45 | C44 | O46 | 144.1° | 139.1° |
| C45 | C41 | C40 | H70 | 113.9° | 95.3° |
| C45 | C41 | C40 | H71 | 16.3° | 35.3° |
| C45 | C41 | C42 | H73 | 16.9° | 35.3° |
| C45 | C41 | C42 | H72 | 113.2° | 95.4° |
| C45 | C41 | C43 | H75 | 90.9° | 89.7° |
| C45 | C41 | C43 | H74 | 140.9° | 139.2° |
| C41 | C45 | C44 | H76 | 86.2° | 90.1° |
| C41 | C45 | H78 | H77 | 130.9° | 131.5° |
| C43 | C44 | C45 | O46 | 118.6° | 114.6° |
| C43 | C44 | C45 | H76 | 111.6° | 114.6° |
| C43 | C44 | O46 | H76 | 129.1° | 131.1° |
| C43 | C44 | O46 | C47 | 70.0° | 150.0° |
| C44 | C43 | H75 | H74 | 130.9° | 131.5° |
| C43 | C44 | C45 | H78 | 141.3° | 139.0° |
| C43 | C44 | C45 | H77 | 90.5° | 89.9° |
| C45 | C44 | O46 | H76 | 128.9° | 131.2° |
| C45 | C44 | O46 | C47 | 172.0° | 112.2° |
| C45 | C44 | C43 | H75 | 90.4° | 89.9° |
| C45 | C44 | C43 | H74 | 141.3° | 139.0° |
| C44 | C45 | H78 | H77 | 130.9° | 131.4° |
| O46 | C44 | C43 | H75 | 28.0° | 24.7° |
| O46 | C44 | C43 | H74 | 100.3° | 106.4° |
| O46 | C44 | C45 | H78 | 100.0° | 106.5° |
| O46 | C44 | C45 | H77 | 28.2° | 24.6° |
| C44 | O46 | C47 | H81 | 180.0° | 60.0° |
| C44 | O46 | C47 | H79 | 60.0° | 180.0° |
| C44 | O46 | C47 | H80 | 60.0° | 60.0° |
| C47 | O46 | C44 | H76 | 59.1° | 19.0° |
| O46 | C47 | H81 | H79 | 120.0° | 120.0° |
| O46 | C47 | H81 | H80 | 120.0° | 120.0° |
| O46 | C47 | H79 | H80 | 120.0° | 120.0° |
| H48 | C1 | C2 | H49 | 1.9° | 0.0° |
| H48 | C1 | C6 | H50 | 0.3° | 0.2° |
| H60 | C33 | C34 | H62 | 66.6° | 66.2° |
| H60 | C33 | C34 | H61 | 53.4° | 54.2° |
| H60 | C33 | C38 | H66 | 87.6° | 92.8° |
| H60 | C33 | C38 | H67 | 34.3° | 29.7° |
| H64 | C36 | C37 | H65 | 70.0° | 66.2° |
| H63 | C36 | C37 | H65 | 50.6° | 54.3° |
| H65 | C37 | C39 | H69 | 26.0° | 29.7° |
| H65 | C37 | C39 | H68 | 95.7° | 92.7° |
| H66 | C38 | C39 | H69 | 116.2° | 122.4° |
| H66 | C38 | C39 | H68 | 5.6° | 0.0° |
| H67 | C38 | C39 | H69 | 5.7° | 0.1° |
| H67 | C38 | C39 | H68 | 127.4° | 122.4° |
| H75 | C43 | C44 | H76 | 158.0° | 155.4° |
| H74 | C43 | C44 | H76 | 29.8° | 24.3° |
| H76 | C44 | C45 | H78 | 29.7° | 24.4° |
| H76 | C44 | C45 | H77 | 158.0° | 155.4° |
| H81 | C47 | H79 | H80 | 120.0° | 120.0° |
