A1C5K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | trip | 1.17Å | 1.20Å | |
| C2 | C12 | sing | 1.43Å | 1.43Å | |
| C3 | C4 | sing | 1.36Å | 1.36Å | Aromatic |
| C3 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | C13 | doub | 1.41Å | 1.42Å | Aromatic |
| C5 | C7 | doub | 1.36Å | 1.36Å | Aromatic |
| C5 | C13 | sing | 1.41Å | 1.42Å | Aromatic |
| C6 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| C7 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | N41 | sing | 1.32Å | 1.33Å | Aromatic |
| C9 | N43 | sing | 1.32Å | 1.34Å | Aromatic |
| C10 | C14 | sing | 1.40Å | 1.42Å | Aromatic |
| C10 | N42 | doub | 1.31Å | 1.32Å | Aromatic |
| C11 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | N41 | doub | 1.32Å | 1.34Å | Aromatic |
| C12 | C15 | sing | 1.41Å | 1.43Å | Aromatic |
| C12 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C15 | sing | 1.42Å | 1.43Å | Aromatic |
| C14 | C17 | sing | 1.42Å | 1.41Å | Aromatic |
| C14 | C22 | doub | 1.42Å | 1.44Å | Aromatic |
| C15 | C16 | doub | 1.41Å | 1.44Å | Aromatic |
| C16 | C20 | sing | 1.48Å | 1.48Å | |
| C17 | C19 | sing | 1.40Å | 1.40Å | Aromatic |
| C17 | N44 | doub | 1.34Å | 1.36Å | Aromatic |
| C18 | F51 | sing | 1.35Å | 1.34Å | |
| C19 | C20 | doub | 1.39Å | 1.35Å | Aromatic |
| C19 | F52 | sing | 1.35Å | 1.35Å | |
| C20 | N42 | sing | 1.33Å | 1.35Å | Aromatic |
| C21 | C38 | sing | 1.51Å | 1.51Å | |
| C21 | N43 | doub | 1.32Å | 1.34Å | Aromatic |
| C22 | N45 | sing | 1.33Å | 1.32Å | Aromatic |
| C22 | N48 | sing | 1.38Å | 1.40Å | |
| C23 | N44 | sing | 1.32Å | 1.33Å | Aromatic |
| C23 | N45 | doub | 1.33Å | 1.33Å | Aromatic |
| C23 | O50 | sing | 1.35Å | 1.34Å | |
| C24 | C39 | sing | 1.51Å | 1.52Å | |
| C24 | N46 | sing | 1.35Å | 1.37Å | |
| C24 | O49 | doub | 1.21Å | 1.22Å | |
| C25 | C26 | sing | 1.55Å | 1.52Å | |
| C25 | C29 | sing | 1.55Å | 1.50Å | |
| C26 | C35 | sing | 1.54Å | 1.54Å | |
| C27 | C30 | sing | 1.55Å | 1.52Å | |
| C27 | C32 | sing | 1.55Å | 1.53Å | |
| C28 | C33 | sing | 1.55Å | 1.52Å | |
| C28 | C35 | sing | 1.54Å | 1.54Å | |
| C29 | N47 | sing | 1.48Å | 1.51Å | |
| C30 | N46 | sing | 1.47Å | 1.48Å | |
| C31 | C33 | sing | 1.55Å | 1.47Å | |
| C31 | N47 | sing | 1.48Å | 1.51Å | |
| C32 | C34 | sing | 1.54Å | 1.54Å | |
| C32 | N48 | sing | 1.47Å | 1.49Å | |
| C33 | F53 | sing | 1.40Å | 1.41Å | |
| C34 | C36 | sing | 1.53Å | 1.53Å | |
| C34 | N46 | sing | 1.47Å | 1.49Å | |
| C35 | C40 | sing | 1.53Å | 1.52Å | |
| C35 | N47 | sing | 1.48Å | 1.55Å | |
| C37 | N48 | sing | 1.47Å | 1.46Å | |
| C38 | C39 | sing | 1.53Å | 1.51Å | |
| C40 | O50 | sing | 1.43Å | 1.44Å | |
| C4 | H56 | sing | 1.08Å | 1.08Å | |
| C5 | H57 | sing | 1.08Å | 1.08Å | |
| C6 | H58 | sing | 1.08Å | 1.08Å | |
| C7 | H59 | sing | 1.08Å | 1.08Å | |
| C8 | H60 | sing | 1.08Å | 1.08Å | |
| C10 | H62 | sing | 1.08Å | 1.08Å | |
| C26 | H66 | sing | 1.09Å | 1.10Å | |
| C26 | H67 | sing | 1.09Å | 1.10Å | |
| C28 | H70 | sing | 1.09Å | 1.10Å | |
| C28 | H71 | sing | 1.09Å | 1.10Å | |
| C1 | H54 | sing | 1.05Å | 1.06Å | |
| C3 | H55 | sing | 1.08Å | 1.08Å | |
| C9 | H61 | sing | 1.08Å | 1.08Å | |
| C11 | H63 | sing | 1.08Å | 1.08Å | |
| C25 | H64 | sing | 1.09Å | 1.10Å | |
| C25 | H65 | sing | 1.09Å | 1.10Å | |
| C27 | H68 | sing | 1.09Å | 1.10Å | |
| C27 | H69 | sing | 1.09Å | 1.10Å | |
| C29 | H72 | sing | 1.09Å | 1.10Å | |
| C29 | H73 | sing | 1.09Å | 1.10Å | |
| C30 | H74 | sing | 1.09Å | 1.10Å | |
| C30 | H75 | sing | 1.09Å | 1.10Å | |
| C31 | H76 | sing | 1.09Å | 1.10Å | |
| C31 | H77 | sing | 1.09Å | 1.10Å | |
| C32 | H78 | sing | 1.09Å | 1.10Å | |
| C33 | H79 | sing | 1.09Å | 1.10Å | |
| C34 | H80 | sing | 1.09Å | 1.10Å | |
| C36 | H82 | sing | 1.09Å | 1.10Å | |
| C36 | H83 | sing | 1.09Å | 1.10Å | |
| C36 | H81 | sing | 1.09Å | 1.10Å | |
| C37 | H86 | sing | 1.09Å | 1.10Å | |
| C37 | H84 | sing | 1.09Å | 1.10Å | |
| C37 | H85 | sing | 1.09Å | 1.10Å | |
| C38 | H87 | sing | 1.09Å | 1.10Å | |
| C38 | H88 | sing | 1.09Å | 1.10Å | |
| C39 | H89 | sing | 1.09Å | 1.10Å | |
| C39 | H1 | sing | 1.09Å | 1.10Å | |
| C40 | H91 | sing | 1.09Å | 1.10Å | |
| C40 | H92 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C12 | 173.9° | 180.0° |
| C2 | C1 | H54 | 180.0° | 180.0° |
| C2 | C12 | C15 | 124.0° | 120.3° |
| C2 | C12 | C18 | 114.9° | 120.4° |
| C4 | C3 | C6 | 120.9° | 121.1° |
| C3 | C4 | C13 | 120.7° | 120.1° |
| C3 | C4 | H56 | 119.6° | 120.0° |
| C4 | C3 | H55 | 119.5° | 119.5° |
| C3 | C6 | C16 | 121.2° | 120.6° |
| C3 | C6 | H58 | 119.4° | 119.7° |
| C6 | C3 | H55 | 119.5° | 119.4° |
| C4 | C13 | C5 | 120.8° | 121.0° |
| C4 | C13 | C15 | 118.8° | 119.5° |
| C13 | C4 | H56 | 119.6° | 120.0° |
| C7 | C5 | C13 | 121.4° | 120.2° |
| C5 | C7 | C18 | 118.9° | 121.1° |
| C7 | C5 | H57 | 119.3° | 120.0° |
| C5 | C7 | H59 | 120.6° | 119.4° |
| C5 | C13 | C15 | 120.3° | 119.5° |
| C13 | C5 | H57 | 119.3° | 119.9° |
| C6 | C16 | C15 | 119.7° | 119.3° |
| C6 | C16 | C20 | 117.8° | 120.3° |
| C16 | C6 | H58 | 119.4° | 119.7° |
| C7 | C18 | C12 | 122.4° | 120.6° |
| C7 | C18 | F51 | 119.3° | 119.7° |
| C18 | C7 | H59 | 120.6° | 119.5° |
| C9 | C8 | N41 | 121.7° | 120.0° |
| C8 | C9 | N43 | 121.8° | 120.0° |
| C9 | C8 | H60 | 119.1° | 119.9° |
| C8 | C9 | H61 | 119.1° | 120.0° |
| C8 | N41 | C11 | 116.5° | 120.0° |
| N41 | C8 | H60 | 119.2° | 120.0° |
| C9 | N43 | C21 | 117.2° | 120.0° |
| N43 | C9 | H61 | 119.1° | 120.0° |
| C14 | C10 | N42 | 125.3° | 120.2° |
| C10 | C14 | C17 | 115.1° | 119.2° |
| C10 | C14 | C22 | 128.2° | 122.6° |
| C14 | C10 | H62 | 117.4° | 119.9° |
| C10 | N42 | C20 | 119.2° | 122.6° |
| N42 | C10 | H62 | 117.3° | 119.9° |
| C21 | C11 | N41 | 122.5° | 120.0° |
| C11 | C21 | C38 | 122.5° | 120.0° |
| C11 | C21 | N43 | 120.3° | 120.0° |
| C21 | C11 | H63 | 118.7° | 120.0° |
| N41 | C11 | H63 | 118.8° | 120.0° |
| C15 | C12 | C18 | 120.6° | 119.3° |
| C12 | C15 | C13 | 116.1° | 119.4° |
| C12 | C15 | C16 | 125.4° | 121.2° |
| C12 | C18 | F51 | 118.2° | 119.8° |
| C13 | C15 | C16 | 118.4° | 119.4° |
| C17 | C14 | C22 | 116.7° | 118.2° |
| C14 | C17 | C19 | 117.2° | 118.2° |
| C14 | C17 | N44 | 123.2° | 119.0° |
| C14 | C22 | N45 | 117.8° | 118.2° |
| C14 | C22 | N48 | 125.8° | 120.9° |
| C15 | C16 | C20 | 121.9° | 120.4° |
| C16 | C20 | C19 | 125.1° | 119.3° |
| C16 | C20 | N42 | 115.2° | 119.4° |
| C19 | C17 | N44 | 119.6° | 122.7° |
| C17 | C19 | C20 | 123.5° | 118.4° |
| C17 | C19 | F52 | 117.0° | 120.8° |
| C17 | N44 | C23 | 113.8° | 120.2° |
| C20 | C19 | F52 | 119.5° | 120.8° |
| C19 | C20 | N42 | 119.6° | 121.4° |
| C38 | C21 | N43 | 116.9° | 120.0° |
| C21 | C38 | C39 | 112.4° | 109.5° |
| C21 | C38 | H87 | 108.7° | 109.4° |
| C21 | C38 | H88 | 108.7° | 109.5° |
| N45 | C22 | N48 | 115.1° | 120.9° |
| C22 | N45 | C23 | 120.7° | 121.6° |
| C22 | N48 | C32 | 120.3° | 111.0° |
| C22 | N48 | C37 | 118.4° | 111.0° |
| N44 | C23 | N45 | 127.5° | 122.8° |
| N44 | C23 | O50 | 114.0° | 118.6° |
| N45 | C23 | O50 | 118.3° | 118.6° |
| C23 | O50 | C40 | 117.5° | 117.0° |
| C39 | C24 | N46 | 123.5° | 120.0° |
| C39 | C24 | O49 | 116.1° | 120.0° |
| C24 | C39 | C38 | 114.5° | 109.4° |
| C24 | C39 | H89 | 108.2° | 109.5° |
| C24 | C39 | H1 | 108.2° | 109.5° |
| N46 | C24 | O49 | 120.4° | 120.0° |
| C24 | N46 | C30 | 131.9° | 125.6° |
| C24 | N46 | C34 | 116.1° | 125.7° |
| C26 | C25 | C29 | 103.5° | 101.7° |
| C25 | C26 | C35 | 105.0° | 102.9° |
| C25 | C26 | H66 | 110.6° | 110.7° |
| C25 | C26 | H67 | 110.6° | 110.9° |
| C26 | C25 | H64 | 110.9° | 111.0° |
| C26 | C25 | H65 | 111.0° | 111.0° |
| C25 | C29 | N47 | 104.4° | 105.1° |
| C29 | C25 | H64 | 111.0° | 111.0° |
| C29 | C25 | H65 | 111.0° | 110.9° |
| C25 | C29 | H72 | 110.7° | 110.3° |
| C25 | C29 | H73 | 110.7° | 110.4° |
| C26 | C35 | C28 | 112.4° | 109.3° |
| C26 | C35 | C40 | 112.3° | 110.7° |
| C26 | C35 | N47 | 103.9° | 107.3° |
| C35 | C26 | H66 | 110.6° | 110.8° |
| C35 | C26 | H67 | 110.6° | 110.8° |
| C30 | C27 | C32 | 104.1° | 101.6° |
| C27 | C30 | N46 | 104.3° | 104.8° |
| C30 | C27 | H68 | 110.8° | 111.0° |
| C30 | C27 | H69 | 110.8° | 110.9° |
| C27 | C30 | H74 | 110.8° | 110.4° |
| C27 | C30 | H75 | 110.8° | 110.3° |
| C27 | C32 | C34 | 103.7° | 103.0° |
| C27 | C32 | N48 | 118.9° | 110.7° |
| C32 | C27 | H68 | 110.8° | 111.1° |
| C32 | C27 | H69 | 110.8° | 111.0° |
| C27 | C32 | H78 | 105.4° | 110.7° |
| C33 | C28 | C35 | 107.4° | 102.9° |
| C28 | C33 | C31 | 105.0° | 101.7° |
| C28 | C33 | F53 | 108.3° | 111.0° |
| C33 | C28 | H70 | 110.0° | 110.8° |
| C33 | C28 | H71 | 110.0° | 110.7° |
| C28 | C33 | H79 | 111.0° | 111.0° |
| C28 | C35 | C40 | 112.2° | 110.8° |
| C28 | C35 | N47 | 103.0° | 107.2° |
| C35 | C28 | H70 | 110.0° | 110.8° |
| C35 | C28 | H71 | 110.0° | 110.7° |
| C29 | N47 | C31 | 115.8° | 109.4° |
| C29 | N47 | C35 | 107.6° | 108.4° |
| N47 | C29 | H72 | 110.7° | 110.3° |
| N47 | C29 | H73 | 110.7° | 110.3° |
| C30 | N46 | C34 | 112.0° | 108.7° |
| N46 | C30 | H74 | 110.7° | 110.4° |
| N46 | C30 | H75 | 110.7° | 110.4° |
| C33 | C31 | N47 | 104.9° | 105.0° |
| C31 | C33 | F53 | 107.6° | 111.0° |
| C33 | C31 | H76 | 110.6° | 110.3° |
| C33 | C31 | H77 | 110.6° | 110.3° |
| C31 | C33 | H79 | 111.7° | 111.0° |
| C31 | N47 | C35 | 108.0° | 108.4° |
| N47 | C31 | H76 | 110.6° | 110.4° |
| N47 | C31 | H77 | 110.6° | 110.3° |
| C34 | C32 | N48 | 116.8° | 110.7° |
| C32 | C34 | C36 | 114.6° | 109.9° |
| C32 | C34 | N46 | 101.2° | 107.3° |
| C34 | C32 | H78 | 105.2° | 110.7° |
| C32 | C34 | H80 | 108.8° | 109.9° |
| C32 | N48 | C37 | 120.5° | 111.0° |
| N48 | C32 | H78 | 105.7° | 110.8° |
| F53 | C33 | H79 | 112.8° | 110.9° |
| C36 | C34 | N46 | 113.6° | 109.8° |
| C36 | C34 | H80 | 108.9° | 109.9° |
| C34 | C36 | H82 | 109.5° | 109.5° |
| C34 | C36 | H83 | 109.5° | 109.5° |
| C34 | C36 | H81 | 109.5° | 109.5° |
| N46 | C34 | H80 | 109.5° | 110.0° |
| C40 | C35 | N47 | 112.4° | 111.4° |
| C35 | C40 | O50 | 108.2° | 109.5° |
| C35 | C40 | H91 | 109.8° | 109.5° |
| C35 | C40 | H92 | 109.8° | 109.5° |
| N48 | C37 | H86 | 109.5° | 109.5° |
| N48 | C37 | H84 | 109.5° | 109.5° |
| N48 | C37 | H85 | 109.5° | 109.5° |
| C39 | C38 | H87 | 108.7° | 109.5° |
| C39 | C38 | H88 | 108.7° | 109.5° |
| C38 | C39 | H89 | 108.2° | 109.5° |
| C38 | C39 | H1 | 108.2° | 109.4° |
| O50 | C40 | H91 | 109.8° | 109.4° |
| O50 | C40 | H92 | 109.8° | 109.5° |
| H66 | C26 | H67 | 109.5° | 110.6° |
| H70 | C28 | H71 | 109.5° | 110.7° |
| H64 | C25 | H65 | 109.5° | 110.9° |
| H68 | C27 | H69 | 109.5° | 110.9° |
| H72 | C29 | H73 | 109.5° | 110.4° |
| H74 | C30 | H75 | 109.5° | 110.4° |
| H76 | C31 | H77 | 109.5° | 110.4° |
| H82 | C36 | H83 | 109.5° | 109.5° |
| H82 | C36 | H81 | 109.5° | 109.4° |
| H83 | C36 | H81 | 109.4° | 109.4° |
| H86 | C37 | H84 | 109.5° | 109.5° |
| H86 | C37 | H85 | 109.4° | 109.4° |
| H84 | C37 | H85 | 109.5° | 109.5° |
| H87 | C38 | H88 | 109.5° | 109.5° |
| H89 | C39 | H1 | 109.5° | 109.5° |
| H91 | C40 | H92 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C12 | C15 | 87.8° | 165.2° |
| C1 | C2 | C12 | C18 | 84.4° | 14.7° |
| C2 | C12 | C18 | C7 | 170.1° | 180.0° |
| C2 | C12 | C15 | C18 | 171.7° | 179.9° |
| C2 | C12 | C15 | C13 | 167.4° | 180.0° |
| C2 | C12 | C15 | C16 | 8.7° | 0.1° |
| C2 | C12 | C18 | F51 | 6.3° | 0.0° |
| C12 | C2 | C1 | H54 | 89.7° | 169.3° |
| C4 | C3 | C6 | H55 | 180.0° | 180.0° |
| C3 | C4 | C13 | H56 | 180.0° | 179.8° |
| C3 | C4 | C13 | C5 | 179.1° | 179.7° |
| C4 | C3 | C6 | C16 | 0.7° | 0.5° |
| C3 | C4 | C13 | C15 | 1.7° | 0.2° |
| C4 | C3 | C6 | H58 | 179.2° | 179.8° |
| C6 | C3 | C4 | C13 | 0.0° | 0.0° |
| C3 | C6 | C16 | H58 | 180.0° | 179.3° |
| C3 | C6 | C16 | C15 | 3.2° | 0.7° |
| C3 | C6 | C16 | C20 | 168.7° | 180.0° |
| C6 | C3 | C4 | H56 | 180.0° | 179.8° |
| C4 | C13 | C5 | C7 | 173.4° | 180.0° |
| C4 | C13 | C5 | C15 | 177.3° | 179.9° |
| C4 | C13 | C15 | C12 | 172.4° | 180.0° |
| C4 | C13 | C15 | C16 | 4.0° | 0.0° |
| C4 | C13 | C5 | H57 | 6.6° | 0.0° |
| C13 | C4 | C3 | H55 | 180.0° | 180.0° |
| C7 | C5 | C13 | H57 | 180.0° | 180.0° |
| C5 | C7 | C18 | H59 | 180.0° | 179.9° |
| C5 | C7 | C18 | C12 | 1.0° | 0.0° |
| C7 | C5 | C13 | C15 | 4.0° | 0.0° |
| C5 | C7 | C18 | F51 | 177.3° | 180.0° |
| C13 | C5 | C7 | C18 | 1.8° | 0.0° |
| C5 | C13 | C15 | C12 | 5.0° | 0.0° |
| C5 | C13 | C15 | C16 | 178.6° | 179.9° |
| C5 | C13 | C4 | H56 | 0.9° | 0.1° |
| C13 | C5 | C7 | H59 | 178.3° | 180.0° |
| C6 | C16 | C15 | C12 | 171.2° | 179.5° |
| C6 | C16 | C15 | C13 | 4.8° | 0.4° |
| C6 | C16 | C15 | C20 | 171.5° | 179.3° |
| C6 | C16 | C20 | C19 | 110.2° | 88.5° |
| C6 | C16 | C20 | N42 | 67.3° | 91.6° |
| C16 | C6 | C3 | H55 | 179.3° | 179.5° |
| C7 | C18 | C12 | C15 | 2.4° | 0.0° |
| C7 | C18 | C12 | F51 | 176.3° | 180.0° |
| C18 | C7 | C5 | H57 | 178.2° | 180.0° |
| C9 | C8 | N41 | H60 | 180.0° | 179.6° |
| C8 | C9 | N43 | H61 | 180.0° | 179.8° |
| C9 | C8 | N41 | C11 | 0.1° | 0.1° |
| C8 | C9 | N43 | C21 | 0.2° | 0.1° |
| N41 | C8 | C9 | N43 | 0.0° | 0.1° |
| C8 | N41 | C11 | C21 | 0.1° | 0.0° |
| N41 | C8 | C9 | H61 | 180.0° | 179.9° |
| C8 | N41 | C11 | H63 | 179.9° | 179.9° |
| C9 | N43 | C21 | C11 | 0.4° | 0.1° |
| C9 | N43 | C21 | C38 | 173.6° | 180.0° |
| N43 | C9 | C8 | H60 | 180.0° | 179.8° |
| C14 | C10 | N42 | H62 | 180.0° | 179.6° |
| C10 | C14 | C17 | C22 | 179.5° | 180.0° |
| C10 | C14 | C17 | C19 | 3.6° | 0.0° |
| C10 | C14 | C17 | N44 | 173.3° | 180.0° |
| C14 | C10 | N42 | C20 | 1.8° | 0.1° |
| C10 | C14 | C22 | N45 | 173.4° | 180.0° |
| C10 | C14 | C22 | N48 | 20.3° | 0.0° |
| N42 | C10 | C14 | C17 | 3.5° | 0.1° |
| N42 | C10 | C14 | C22 | 177.0° | 180.0° |
| C10 | N42 | C20 | C16 | 177.2° | 180.0° |
| C10 | N42 | C20 | C19 | 0.5° | 0.0° |
| C21 | C11 | N41 | H63 | 180.0° | 180.0° |
| C11 | C21 | C38 | N43 | 173.8° | 179.9° |
| C11 | C21 | C38 | C39 | 115.2° | 125.0° |
| C11 | C21 | C38 | H87 | 5.2° | 115.1° |
| C11 | C21 | C38 | H88 | 124.4° | 4.9° |
| N41 | C11 | C21 | C38 | 173.3° | 179.9° |
| N41 | C11 | C21 | N43 | 0.3° | 0.1° |
| C11 | N41 | C8 | H60 | 179.9° | 179.7° |
| C12 | C15 | C13 | C16 | 176.4° | 179.9° |
| C12 | C15 | C16 | C20 | 17.3° | 0.2° |
| C15 | C12 | C18 | F51 | 178.7° | 180.0° |
| C18 | C12 | C15 | C13 | 4.3° | 0.0° |
| C18 | C12 | C15 | C16 | 179.6° | 180.0° |
| C12 | C18 | C7 | H59 | 179.0° | 179.9° |
| C13 | C15 | C16 | C20 | 166.7° | 179.7° |
| C15 | C13 | C4 | H56 | 178.3° | 180.0° |
| C15 | C13 | C5 | H57 | 176.0° | 180.0° |
| C14 | C17 | C19 | N44 | 177.1° | 180.0° |
| C14 | C17 | C19 | C20 | 2.7° | 0.0° |
| C14 | C17 | C19 | F52 | 177.3° | 179.9° |
| C17 | C14 | C22 | N45 | 6.0° | 0.0° |
| C17 | C14 | C22 | N48 | 160.2° | 180.0° |
| C14 | C17 | N44 | C23 | 3.5° | 0.0° |
| C17 | C14 | C10 | H62 | 176.5° | 179.7° |
| C22 | C14 | C17 | C19 | 176.8° | 180.0° |
| C22 | C14 | C17 | N44 | 6.2° | 0.0° |
| C14 | C22 | N45 | N48 | 167.7° | 180.0° |
| C14 | C22 | N45 | C23 | 3.6° | 0.0° |
| C14 | C22 | N48 | C32 | 178.7° | 125.1° |
| C14 | C22 | N48 | C37 | 11.5° | 111.0° |
| C22 | C14 | C10 | H62 | 2.9° | 0.3° |
| C15 | C16 | C20 | C19 | 61.4° | 90.8° |
| C15 | C16 | C20 | N42 | 121.0° | 89.1° |
| C15 | C16 | C6 | H58 | 176.8° | 180.0° |
| C16 | C20 | C19 | C17 | 176.4° | 180.0° |
| C16 | C20 | C19 | N42 | 177.4° | 180.0° |
| C16 | C20 | C19 | F52 | 3.6° | 0.1° |
| C20 | C16 | C6 | H58 | 11.4° | 0.7° |
| C17 | C19 | C20 | F52 | 180.0° | 179.9° |
| C17 | C19 | C20 | N42 | 1.0° | 0.0° |
| C19 | C17 | N44 | C23 | 179.7° | 180.0° |
| N44 | C17 | C19 | C20 | 174.4° | 180.0° |
| N44 | C17 | C19 | F52 | 5.7° | 0.1° |
| C17 | N44 | C23 | N45 | 0.6° | 0.0° |
| C17 | N44 | C23 | O50 | 174.6° | 180.0° |
| F51 | C18 | C7 | H59 | 2.7° | 0.0° |
| F52 | C19 | C20 | N42 | 179.0° | 179.9° |
| C20 | N42 | C10 | H62 | 178.2° | 179.7° |
| C21 | C38 | C39 | C24 | 166.8° | 180.0° |
| C21 | C38 | C39 | H87 | 120.4° | 119.9° |
| C21 | C38 | C39 | H88 | 120.4° | 120.0° |
| C38 | C21 | C11 | H63 | 6.7° | 0.0° |
| C21 | C38 | H87 | H88 | 118.7° | 120.0° |
| C21 | C38 | C39 | H89 | 46.0° | 60.0° |
| C21 | C38 | C39 | H1 | 72.5° | 60.1° |
| N43 | C21 | C38 | C39 | 71.0° | 54.9° |
| C21 | N43 | C9 | H61 | 179.8° | 180.0° |
| N43 | C21 | C11 | H63 | 179.7° | 179.9° |
| N43 | C21 | C38 | H87 | 168.6° | 65.0° |
| N43 | C21 | C38 | H88 | 49.5° | 175.0° |
| C22 | N45 | C23 | N44 | 0.8° | 0.0° |
| C22 | N45 | C23 | O50 | 174.6° | 180.0° |
| N45 | C22 | N48 | C32 | 14.8° | 54.9° |
| N45 | C22 | N48 | C37 | 155.0° | 69.0° |
| N48 | C22 | N45 | C23 | 164.1° | 180.0° |
| C22 | N48 | C32 | C27 | 155.1° | 48.5° |
| C22 | N48 | C32 | C34 | 79.4° | 162.0° |
| C22 | N48 | C32 | C37 | 169.6° | 123.9° |
| C22 | N48 | C32 | H78 | 37.1° | 74.7° |
| C22 | N48 | C37 | H86 | 180.0° | 65.9° |
| C22 | N48 | C37 | H84 | 60.0° | 174.1° |
| C22 | N48 | C37 | H85 | 60.0° | 54.0° |
| N44 | C23 | N45 | O50 | 173.8° | 179.9° |
| N44 | C23 | O50 | C40 | 171.5° | 0.0° |
| N45 | C23 | O50 | C40 | 13.8° | 180.0° |
| C23 | O50 | C40 | C35 | 173.6° | 180.0° |
| C23 | O50 | C40 | H91 | 66.6° | 60.0° |
| C23 | O50 | C40 | H92 | 53.8° | 60.0° |
| C39 | C24 | N46 | O49 | 179.9° | 179.9° |
| C39 | C24 | N46 | C30 | 3.3° | 0.1° |
| C39 | C24 | N46 | C34 | 178.7° | 180.0° |
| C24 | C39 | C38 | H89 | 120.7° | 120.0° |
| C24 | C39 | C38 | H1 | 120.7° | 120.0° |
| C24 | C39 | C38 | H87 | 46.4° | 60.1° |
| C24 | C39 | C38 | H88 | 72.8° | 60.0° |
| C24 | C39 | H89 | H1 | 117.7° | 120.1° |
| C24 | N46 | C30 | C27 | 176.2° | 155.8° |
| C24 | N46 | C30 | C34 | 178.1° | 179.9° |
| C24 | N46 | C34 | C32 | 160.5° | 178.9° |
| C24 | N46 | C34 | C36 | 76.2° | 59.5° |
| N46 | C24 | C39 | C38 | 25.0° | 180.0° |
| C24 | N46 | C30 | H74 | 57.1° | 37.0° |
| C24 | N46 | C30 | H75 | 64.6° | 85.4° |
| C24 | N46 | C34 | H80 | 45.8° | 61.6° |
| N46 | C24 | C39 | H89 | 145.8° | 60.1° |
| N46 | C24 | C39 | H1 | 95.7° | 60.0° |
| O49 | C24 | N46 | C30 | 176.6° | 180.0° |
| O49 | C24 | N46 | C34 | 1.4° | 0.1° |
| O49 | C24 | C39 | C38 | 155.1° | 0.0° |
| O49 | C24 | C39 | H89 | 34.3° | 120.0° |
| O49 | C24 | C39 | H1 | 84.2° | 119.9° |
| C26 | C25 | C29 | H64 | 119.0° | 118.1° |
| C26 | C25 | C29 | H65 | 119.0° | 118.0° |
| C25 | C26 | C35 | H66 | 119.3° | 118.4° |
| C25 | C26 | C35 | H67 | 119.3° | 118.5° |
| C25 | C26 | C35 | C28 | 133.2° | 139.5° |
| C26 | C25 | C29 | N47 | 38.4° | 36.6° |
| C25 | C26 | C35 | C40 | 99.2° | 98.2° |
| C25 | C26 | C35 | N47 | 22.5° | 23.6° |
| C25 | C26 | H66 | H67 | 122.1° | 123.3° |
| C26 | C25 | H64 | H65 | 122.8° | 123.9° |
| C26 | C25 | C29 | H72 | 80.8° | 82.2° |
| C26 | C25 | C29 | H73 | 157.6° | 155.5° |
| C29 | C25 | C26 | C35 | 38.1° | 36.1° |
| C25 | C29 | N47 | H72 | 119.2° | 118.8° |
| C25 | C29 | N47 | H73 | 119.2° | 118.9° |
| C25 | C29 | N47 | C31 | 145.4° | 140.8° |
| C25 | C29 | N47 | C35 | 24.5° | 22.8° |
| C29 | C25 | C26 | H66 | 157.4° | 154.5° |
| C29 | C25 | C26 | H67 | 81.2° | 82.3° |
| C29 | C25 | H64 | H65 | 122.8° | 123.8° |
| C25 | C29 | H72 | H73 | 122.4° | 122.2° |
| C26 | C35 | C28 | C33 | 99.3° | 139.6° |
| C26 | C35 | C28 | C40 | 127.7° | 122.3° |
| C26 | C35 | C28 | N47 | 111.2° | 116.0° |
| C26 | C35 | N47 | C29 | 1.0° | 0.7° |
| C26 | C35 | N47 | C31 | 126.8° | 118.0° |
| C26 | C35 | C40 | N47 | 116.7° | 119.3° |
| C26 | C35 | C40 | O50 | 179.0° | 61.0° |
| C35 | C26 | H66 | H67 | 122.1° | 123.2° |
| C26 | C35 | C28 | H70 | 20.4° | 21.2° |
| C26 | C35 | C28 | H71 | 141.0° | 102.1° |
| C35 | C26 | C25 | H64 | 157.1° | 154.2° |
| C35 | C26 | C25 | H65 | 81.0° | 81.9° |
| C26 | C35 | C40 | H91 | 59.2° | 179.0° |
| C26 | C35 | C40 | H92 | 61.2° | 59.0° |
| C30 | C27 | C32 | H68 | 119.1° | 118.1° |
| C30 | C27 | C32 | H69 | 119.2° | 118.0° |
| C27 | C30 | N46 | H74 | 119.2° | 118.9° |
| C27 | C30 | N46 | H75 | 119.2° | 118.8° |
| C30 | C27 | C32 | C34 | 37.8° | 35.5° |
| C30 | C27 | C32 | N48 | 169.4° | 153.8° |
| C27 | C30 | N46 | C34 | 1.9° | 24.1° |
| C30 | C27 | H68 | H69 | 122.5° | 123.8° |
| C27 | C30 | H74 | H75 | 122.4° | 122.2° |
| C30 | C27 | C32 | H78 | 72.4° | 82.9° |
| C32 | C27 | C30 | N46 | 24.5° | 37.0° |
| C27 | C32 | C34 | N48 | 132.8° | 118.3° |
| C27 | C32 | C34 | H78 | 110.4° | 118.4° |
| C27 | C32 | N48 | H78 | 118.0° | 123.2° |
| C27 | C32 | C34 | C36 | 87.2° | 97.2° |
| C27 | C32 | C34 | N46 | 35.5° | 22.2° |
| C27 | C32 | N48 | C37 | 35.3° | 172.4° |
| C32 | C27 | H68 | H69 | 122.5° | 124.0° |
| C32 | C27 | C30 | H74 | 143.7° | 155.9° |
| C32 | C27 | C30 | H75 | 94.7° | 81.9° |
| C27 | C32 | C34 | H80 | 150.7° | 141.8° |
| C33 | C28 | C35 | H70 | 119.7° | 118.4° |
| C33 | C28 | C35 | H71 | 119.7° | 118.3° |
| C28 | C33 | C31 | F53 | 115.2° | 118.1° |
| C28 | C33 | C31 | H79 | 120.5° | 118.2° |
| C28 | C33 | C31 | N47 | 34.7° | 36.7° |
| C28 | C33 | F53 | H79 | 123.3° | 123.9° |
| C33 | C28 | C35 | C40 | 132.9° | 98.1° |
| C33 | C28 | C35 | N47 | 11.9° | 23.6° |
| C33 | C28 | H70 | H71 | 121.0° | 123.3° |
| C28 | C33 | C31 | H76 | 84.6° | 155.6° |
| C28 | C33 | C31 | H77 | 153.9° | 82.1° |
| C28 | C35 | N47 | C29 | 116.4° | 118.0° |
| C35 | C28 | C33 | C31 | 29.3° | 36.2° |
| C28 | C35 | N47 | C31 | 9.4° | 0.7° |
| C35 | C28 | C33 | F53 | 85.4° | 154.3° |
| C28 | C35 | C40 | N47 | 115.5° | 119.3° |
| C28 | C35 | C40 | O50 | 53.2° | 60.4° |
| C28 | C35 | C26 | H66 | 107.6° | 102.1° |
| C28 | C35 | C26 | H67 | 13.8° | 21.0° |
| C35 | C28 | H70 | H71 | 120.9° | 123.2° |
| C35 | C28 | C33 | H79 | 150.2° | 82.0° |
| C28 | C35 | C40 | H91 | 173.0° | 59.6° |
| C28 | C35 | C40 | H92 | 66.5° | 179.6° |
| C29 | N47 | C31 | C33 | 93.0° | 140.8° |
| C29 | N47 | C31 | C35 | 120.7° | 118.0° |
| C29 | N47 | C35 | C40 | 122.6° | 120.7° |
| N47 | C29 | C25 | H64 | 157.4° | 154.8° |
| N47 | C29 | C25 | H65 | 80.7° | 81.4° |
| N47 | C29 | H72 | H73 | 122.3° | 122.2° |
| C29 | N47 | C31 | H76 | 147.7° | 100.3° |
| C29 | N47 | C31 | H77 | 26.3° | 22.0° |
| C30 | N46 | C34 | C32 | 21.1° | 1.1° |
| C30 | N46 | C34 | C36 | 102.2° | 120.5° |
| N46 | C30 | C27 | H68 | 143.6° | 155.1° |
| N46 | C30 | C27 | H69 | 94.6° | 81.1° |
| N46 | C30 | H74 | H75 | 122.4° | 122.4° |
| C30 | N46 | C34 | H80 | 135.8° | 118.5° |
| C33 | C31 | N47 | H76 | 119.3° | 118.9° |
| C33 | C31 | N47 | H77 | 119.3° | 118.8° |
| C31 | C33 | F53 | H79 | 123.7° | 123.9° |
| C33 | C31 | N47 | C35 | 27.7° | 22.8° |
| C31 | C33 | C28 | H70 | 149.0° | 82.2° |
| C31 | C33 | C28 | H71 | 90.3° | 154.5° |
| C33 | C31 | H76 | H77 | 122.1° | 122.2° |
| N47 | C31 | C33 | F53 | 80.5° | 154.7° |
| C31 | N47 | C35 | C40 | 111.6° | 120.7° |
| C31 | N47 | C29 | H72 | 26.2° | 22.0° |
| C31 | N47 | C29 | H73 | 95.4° | 100.2° |
| N47 | C31 | H76 | H77 | 122.1° | 122.2° |
| N47 | C31 | C33 | H79 | 155.1° | 81.5° |
| C34 | C32 | N48 | H78 | 116.5° | 123.3° |
| C32 | C34 | C36 | N46 | 115.7° | 117.8° |
| C32 | C34 | C36 | H80 | 122.0° | 121.1° |
| C32 | C34 | N46 | H80 | 114.7° | 119.5° |
| C34 | C32 | N48 | C37 | 90.2° | 74.1° |
| C34 | C32 | C27 | H68 | 157.0° | 153.6° |
| C34 | C32 | C27 | H69 | 81.3° | 82.5° |
| C32 | C34 | C36 | H82 | 180.0° | 53.7° |
| C32 | C34 | C36 | H83 | 60.0° | 173.8° |
| C32 | C34 | C36 | H81 | 60.0° | 66.2° |
| N48 | C32 | C34 | C36 | 45.6° | 21.1° |
| N48 | C32 | C34 | N46 | 168.3° | 140.5° |
| N48 | C32 | C27 | H68 | 71.5° | 88.1° |
| N48 | C32 | C27 | H69 | 50.2° | 35.8° |
| N48 | C32 | C34 | H80 | 76.5° | 99.9° |
| C32 | N48 | C37 | H86 | 10.2° | 170.1° |
| C32 | N48 | C37 | H84 | 109.8° | 50.2° |
| C32 | N48 | C37 | H85 | 130.2° | 69.9° |
| F53 | C33 | C28 | H70 | 34.3° | 35.9° |
| F53 | C33 | C28 | H71 | 155.0° | 87.4° |
| F53 | C33 | C31 | H76 | 160.2° | 86.3° |
| F53 | C33 | C31 | H77 | 38.8° | 35.9° |
| C36 | C34 | N46 | H80 | 122.0° | 121.0° |
| C36 | C34 | C32 | H78 | 162.4° | 144.4° |
| C34 | C36 | H82 | H83 | 120.0° | 120.1° |
| C34 | C36 | H82 | H81 | 120.0° | 120.0° |
| C34 | C36 | H83 | H81 | 120.0° | 120.0° |
| C34 | N46 | C30 | H74 | 121.0° | 143.0° |
| C34 | N46 | C30 | H75 | 117.3° | 94.7° |
| N46 | C34 | C32 | H78 | 74.9° | 96.2° |
| N46 | C34 | C36 | H82 | 64.3° | 64.1° |
| N46 | C34 | C36 | H83 | 175.7° | 56.0° |
| N46 | C34 | C36 | H81 | 55.7° | 176.0° |
| C35 | C40 | O50 | H91 | 119.8° | 120.0° |
| C35 | C40 | O50 | H92 | 119.8° | 120.0° |
| C40 | C35 | C26 | H66 | 20.1° | 20.2° |
| C40 | C35 | C26 | H67 | 141.5° | 143.3° |
| C40 | C35 | C28 | H70 | 107.4° | 143.4° |
| C40 | C35 | C28 | H71 | 13.3° | 20.2° |
| C35 | C40 | H91 | H92 | 120.6° | 120.0° |
| N47 | C35 | C40 | O50 | 62.3° | 179.7° |
| N47 | C35 | C26 | H66 | 141.8° | 141.9° |
| N47 | C35 | C26 | H67 | 96.8° | 95.0° |
| N47 | C35 | C28 | H70 | 131.6° | 94.8° |
| N47 | C35 | C28 | H71 | 107.8° | 141.9° |
| C35 | N47 | C29 | H72 | 94.7° | 96.0° |
| C35 | N47 | C29 | H73 | 143.7° | 141.7° |
| C35 | N47 | C31 | H76 | 91.6° | 141.7° |
| C35 | N47 | C31 | H77 | 147.0° | 96.0° |
| N47 | C35 | C40 | H91 | 57.5° | 59.7° |
| N47 | C35 | C40 | H92 | 177.9° | 60.3° |
| C37 | N48 | C32 | H78 | 153.3° | 49.2° |
| N48 | C37 | H86 | H84 | 120.0° | 120.0° |
| N48 | C37 | H86 | H85 | 120.0° | 120.0° |
| N48 | C37 | H84 | H85 | 120.0° | 120.1° |
| C39 | C38 | H87 | H88 | 118.7° | 120.1° |
| C38 | C39 | H89 | H1 | 117.7° | 120.0° |
| O50 | C40 | H91 | H92 | 120.6° | 120.0° |
| H56 | C4 | C3 | H55 | 0.0° | 0.2° |
| H57 | C5 | C7 | H59 | 1.8° | 0.0° |
| H58 | C6 | C3 | H55 | 0.8° | 0.2° |
| H60 | C8 | C9 | H61 | 0.0° | 0.4° |
| H66 | C26 | C25 | H64 | 83.6° | 87.4° |
| H66 | C26 | C25 | H65 | 38.3° | 36.5° |
| H67 | C26 | C25 | H64 | 37.8° | 35.8° |
| H67 | C26 | C25 | H65 | 159.7° | 159.7° |
| H70 | C28 | C33 | H79 | 90.1° | 159.6° |
| H71 | C28 | C33 | H79 | 30.6° | 36.3° |
| H64 | C25 | C29 | H72 | 38.2° | 35.9° |
| H64 | C25 | C29 | H73 | 83.4° | 86.3° |
| H65 | C25 | C29 | H72 | 160.2° | 159.8° |
| H65 | C25 | C29 | H73 | 38.5° | 37.5° |
| H68 | C27 | C30 | H74 | 97.2° | 86.0° |
| H68 | C27 | C30 | H75 | 24.5° | 36.2° |
| H68 | C27 | C32 | H78 | 46.7° | 35.2° |
| H69 | C27 | C30 | H74 | 24.5° | 37.8° |
| H69 | C27 | C30 | H75 | 146.2° | 160.1° |
| H69 | C27 | C32 | H78 | 168.4° | 159.1° |
| H76 | C31 | C33 | H79 | 35.9° | 37.5° |
| H77 | C31 | C33 | H79 | 85.6° | 159.7° |
| H78 | C32 | C34 | H80 | 40.3° | 23.4° |
| H80 | C34 | C36 | H82 | 58.0° | 174.8° |
| H80 | C34 | C36 | H83 | 62.1° | 65.1° |
| H80 | C34 | C36 | H81 | 178.0° | 54.9° |
| H82 | C36 | H83 | H81 | 120.0° | 120.0° |
| H86 | C37 | H84 | H85 | 120.0° | 120.0° |
| H87 | C38 | C39 | H89 | 74.4° | 59.9° |
| H87 | C38 | C39 | H1 | 167.1° | 180.0° |
| H88 | C38 | C39 | H89 | 166.5° | 180.0° |
| H88 | C38 | C39 | H1 | 47.9° | 59.9° |
