A1KEC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C2 | sing | 1.35Å | 1.36Å | |
| C2 | C3 | doub | 1.38Å | 1.37Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | S5 | sing | 1.76Å | 1.76Å | |
| S5 | C6 | sing | 1.81Å | 1.79Å | |
| C4 | C7 | doub | 1.40Å | 1.41Å | Aromatic |
| C7 | C8 | sing | 1.48Å | 1.49Å | |
| C8 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.48Å | 1.50Å | |
| C12 | N13 | sing | 1.35Å | 1.35Å | |
| N13 | C14 | sing | 1.47Å | 1.47Å | |
| C14 | C15 | sing | 1.51Å | 1.51Å | |
| C15 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | CL17 | sing | 1.74Å | 1.73Å | |
| C16 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | N19 | doub | 1.32Å | 1.34Å | Aromatic |
| N19 | C20 | sing | 1.32Å | 1.34Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| N13 | C22 | sing | 1.46Å | 1.47Å | |
| C22 | C23 | sing | 1.53Å | 1.52Å | |
| C23 | C24 | sing | 1.53Å | 1.52Å | |
| C24 | C25 | sing | 1.53Å | 1.52Å | |
| C25 | C26 | sing | 1.53Å | 1.52Å | |
| C26 | C27 | sing | 1.53Å | 1.51Å | |
| C27 | N28 | sing | 1.46Å | 1.46Å | |
| N28 | C29 | sing | 1.35Å | 1.34Å | |
| C29 | C30 | sing | 1.51Å | 1.52Å | |
| C30 | C31 | sing | 1.53Å | 1.54Å | |
| C31 | N32 | sing | 1.46Å | 1.47Å | |
| N32 | C33 | doub | 1.29Å | 1.28Å | |
| C33 | C34 | sing | 1.48Å | 1.49Å | |
| C34 | C35 | doub | 1.40Å | 1.40Å | Aromatic |
| C35 | C36 | sing | 1.38Å | 1.39Å | Aromatic |
| C36 | C37 | doub | 1.38Å | 1.38Å | Aromatic |
| C37 | CL38 | sing | 1.74Å | 1.75Å | |
| C37 | C39 | sing | 1.38Å | 1.38Å | Aromatic |
| C39 | C40 | doub | 1.38Å | 1.38Å | Aromatic |
| C33 | C41 | sing | 1.48Å | 1.48Å | |
| C41 | C42 | sing | 1.45Å | 1.44Å | Aromatic |
| C42 | C43 | sing | 1.51Å | 1.50Å | |
| C42 | C44 | doub | 1.32Å | 1.36Å | Aromatic |
| C44 | C45 | sing | 1.51Å | 1.50Å | |
| C44 | S46 | sing | 1.75Å | 1.74Å | Aromatic |
| C41 | C47 | doub | 1.38Å | 1.38Å | Aromatic |
| C47 | N48 | sing | 1.40Å | 1.39Å | |
| N48 | C49 | sing | 1.36Å | 1.38Å | Aromatic |
| C49 | N50 | doub | 1.30Å | 1.30Å | Aromatic |
| N50 | N51 | sing | 1.29Å | 1.41Å | Aromatic |
| N51 | C52 | doub | 1.31Å | 1.41Å | Aromatic |
| C29 | O53 | doub | 1.21Å | 1.23Å | |
| C12 | O54 | doub | 1.22Å | 1.22Å | |
| C11 | C55 | sing | 1.40Å | 1.40Å | Aromatic |
| C55 | S56 | sing | 1.76Å | 1.78Å | |
| S56 | O57 | doub | 1.42Å | 1.44Å | |
| S56 | C58 | sing | 1.81Å | 1.75Å | |
| S56 | O59 | doub | 1.42Å | 1.44Å | |
| C55 | C60 | doub | 1.37Å | 1.39Å | Aromatic |
| C7 | C61 | sing | 1.39Å | 1.40Å | Aromatic |
| C61 | C62 | doub | 1.38Å | 1.38Å | Aromatic |
| C62 | C2 | sing | 1.39Å | 1.37Å | Aromatic |
| C60 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C21 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C49 | C31 | sing | 1.51Å | 1.53Å | |
| C40 | C34 | sing | 1.39Å | 1.40Å | Aromatic |
| C47 | S46 | sing | 1.71Å | 1.71Å | Aromatic |
| C52 | N48 | sing | 1.35Å | 1.47Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C6 | H6B | sing | 1.09Å | 1.10Å | |
| C6 | H6C | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C14 | H14B | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| C22 | H22B | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| C23 | H23B | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C24 | H24B | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C25 | H25B | sing | 1.09Å | 1.10Å | |
| C26 | H26A | sing | 1.09Å | 1.10Å | |
| C26 | H26B | sing | 1.09Å | 1.10Å | |
| C27 | H27A | sing | 1.09Å | 1.10Å | |
| C27 | H27B | sing | 1.09Å | 1.10Å | |
| N28 | H28 | sing | 0.97Å | 1.00Å | |
| C30 | H30A | sing | 1.09Å | 1.10Å | |
| C30 | H30B | sing | 1.09Å | 1.10Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| C35 | H35 | sing | 1.08Å | 1.08Å | |
| C36 | H36 | sing | 1.08Å | 1.08Å | |
| C39 | H39 | sing | 1.08Å | 1.08Å | |
| C40 | H40 | sing | 1.08Å | 1.08Å | |
| C43 | H43A | sing | 1.09Å | 1.10Å | |
| C43 | H43B | sing | 1.09Å | 1.10Å | |
| C43 | H43C | sing | 1.09Å | 1.10Å | |
| C45 | H45A | sing | 1.09Å | 1.10Å | |
| C45 | H45B | sing | 1.09Å | 1.10Å | |
| C45 | H45C | sing | 1.09Å | 1.10Å | |
| C52 | H52A | sing | 1.08Å | 1.08Å | |
| C58 | H58A | sing | 1.09Å | 1.10Å | |
| C58 | H58B | sing | 1.09Å | 1.10Å | |
| C58 | H58C | sing | 1.09Å | 1.10Å | |
| C60 | H60 | sing | 1.08Å | 1.08Å | |
| C61 | H61 | sing | 1.08Å | 1.08Å | |
| C62 | H62 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C2 | C3 | 118.0° | 119.9° |
| F1 | C2 | C62 | 118.6° | 119.8° |
| C2 | C3 | C4 | 118.0° | 120.1° |
| C3 | C2 | C62 | 123.4° | 120.3° |
| C2 | C3 | H3 | 121.0° | 120.0° |
| C3 | C4 | S5 | 120.5° | 120.2° |
| C3 | C4 | C7 | 121.1° | 119.7° |
| C4 | C3 | H3 | 121.0° | 120.0° |
| C4 | S5 | C6 | 103.2° | 103.0° |
| S5 | C4 | C7 | 118.3° | 120.1° |
| S5 | C6 | H6A | 109.5° | 109.5° |
| S5 | C6 | H6B | 109.5° | 109.5° |
| S5 | C6 | H6C | 109.5° | 109.5° |
| C4 | C7 | C8 | 125.7° | 120.2° |
| C4 | C7 | C61 | 117.7° | 119.7° |
| C7 | C8 | C9 | 120.0° | 120.0° |
| C8 | C7 | C61 | 116.4° | 120.1° |
| C7 | C8 | C60 | 121.4° | 120.0° |
| C8 | C9 | C10 | 121.3° | 119.9° |
| C9 | C8 | C60 | 118.1° | 120.0° |
| C8 | C9 | H9 | 119.3° | 120.0° |
| C9 | C10 | C11 | 121.1° | 119.9° |
| C10 | C9 | H9 | 119.3° | 120.1° |
| C9 | C10 | H10 | 119.5° | 120.0° |
| C10 | C11 | C12 | 117.9° | 120.0° |
| C10 | C11 | C55 | 118.0° | 119.9° |
| C11 | C10 | H10 | 119.4° | 120.1° |
| C11 | C12 | N13 | 118.8° | 120.0° |
| C11 | C12 | O54 | 118.9° | 120.0° |
| C12 | C11 | C55 | 124.1° | 120.0° |
| C12 | N13 | C14 | 120.7° | 120.0° |
| C12 | N13 | C22 | 123.2° | 120.0° |
| N13 | C12 | O54 | 122.3° | 120.0° |
| N13 | C14 | C15 | 113.1° | 109.5° |
| C14 | N13 | C22 | 116.0° | 120.0° |
| N13 | C14 | H14A | 108.6° | 109.5° |
| N13 | C14 | H14B | 108.6° | 109.5° |
| C14 | C15 | C16 | 121.9° | 120.8° |
| C14 | C15 | C21 | 121.5° | 120.8° |
| C15 | C14 | H14A | 108.5° | 109.5° |
| C15 | C14 | H14B | 108.5° | 109.5° |
| C15 | C16 | CL17 | 120.0° | 120.4° |
| C15 | C16 | C18 | 120.3° | 119.1° |
| C16 | C15 | C21 | 116.6° | 118.4° |
| CL17 | C16 | C18 | 119.7° | 120.5° |
| C16 | C18 | N19 | 122.9° | 120.8° |
| C16 | C18 | H18 | 118.5° | 119.6° |
| C18 | N19 | C20 | 116.9° | 121.7° |
| N19 | C18 | H18 | 118.6° | 119.6° |
| N19 | C20 | C21 | 123.7° | 120.8° |
| N19 | C20 | H20 | 118.1° | 119.6° |
| C20 | C21 | C15 | 119.5° | 119.2° |
| C21 | C20 | H20 | 118.1° | 119.6° |
| C20 | C21 | H21 | 120.2° | 120.4° |
| N13 | C22 | C23 | 113.7° | 109.5° |
| N13 | C22 | H22A | 108.4° | 109.5° |
| N13 | C22 | H22B | 108.4° | 109.5° |
| C22 | C23 | C24 | 113.6° | 109.5° |
| C23 | C22 | H22A | 108.4° | 109.4° |
| C23 | C22 | H22B | 108.4° | 109.4° |
| C22 | C23 | H23A | 108.4° | 109.5° |
| C22 | C23 | H23B | 108.4° | 109.5° |
| C23 | C24 | C25 | 112.0° | 109.5° |
| C24 | C23 | H23A | 108.4° | 109.4° |
| C24 | C23 | H23B | 108.4° | 109.5° |
| C23 | C24 | H24A | 108.8° | 109.4° |
| C23 | C24 | H24B | 108.9° | 109.4° |
| C24 | C25 | C26 | 116.3° | 109.5° |
| C25 | C24 | H24A | 108.8° | 109.4° |
| C25 | C24 | H24B | 108.8° | 109.5° |
| C24 | C25 | H25A | 107.7° | 109.4° |
| C24 | C25 | H25B | 107.7° | 109.5° |
| C25 | C26 | C27 | 113.5° | 109.4° |
| C26 | C25 | H25A | 107.7° | 109.5° |
| C26 | C25 | H25B | 107.7° | 109.5° |
| C25 | C26 | H26A | 108.5° | 109.4° |
| C25 | C26 | H26B | 108.4° | 109.5° |
| C26 | C27 | N28 | 112.6° | 109.4° |
| C27 | C26 | H26A | 108.4° | 109.5° |
| C27 | C26 | H26B | 108.4° | 109.5° |
| C26 | C27 | H27A | 108.7° | 109.5° |
| C26 | C27 | H27B | 108.7° | 109.4° |
| C27 | N28 | C29 | 123.0° | 120.0° |
| N28 | C27 | H27A | 108.7° | 109.5° |
| N28 | C27 | H27B | 108.7° | 109.5° |
| C27 | N28 | H28 | 118.5° | 120.0° |
| N28 | C29 | C30 | 115.4° | 120.0° |
| N28 | C29 | O53 | 123.1° | 119.9° |
| C29 | N28 | H28 | 118.5° | 120.0° |
| C29 | C30 | C31 | 113.5° | 109.5° |
| C30 | C29 | O53 | 121.4° | 120.0° |
| C29 | C30 | H30A | 108.5° | 109.5° |
| C29 | C30 | H30B | 108.5° | 109.5° |
| C30 | C31 | N32 | 109.5° | 109.5° |
| C30 | C31 | C49 | 111.1° | 109.5° |
| C31 | C30 | H30A | 108.5° | 109.5° |
| C31 | C30 | H30B | 108.4° | 109.5° |
| C30 | C31 | H31 | 109.1° | 109.5° |
| C31 | N32 | C33 | 118.3° | 122.5° |
| N32 | C31 | C49 | 107.9° | 109.2° |
| N32 | C31 | H31 | 110.0° | 109.5° |
| N32 | C33 | C34 | 116.3° | 117.0° |
| N32 | C33 | C41 | 125.4° | 125.9° |
| C33 | C34 | C35 | 121.8° | 120.1° |
| C34 | C33 | C41 | 118.3° | 117.0° |
| C33 | C34 | C40 | 120.0° | 120.1° |
| C34 | C35 | C36 | 121.0° | 119.9° |
| C35 | C34 | C40 | 118.3° | 119.7° |
| C34 | C35 | H35 | 119.5° | 120.0° |
| C35 | C36 | C37 | 119.3° | 120.1° |
| C36 | C35 | H35 | 119.5° | 120.1° |
| C35 | C36 | H36 | 120.3° | 120.0° |
| C36 | C37 | CL38 | 119.4° | 119.9° |
| C36 | C37 | C39 | 121.2° | 120.2° |
| C37 | C36 | H36 | 120.4° | 119.9° |
| CL38 | C37 | C39 | 119.4° | 119.9° |
| C37 | C39 | C40 | 119.3° | 120.1° |
| C37 | C39 | H39 | 120.3° | 119.9° |
| C39 | C40 | C34 | 121.0° | 119.9° |
| C40 | C39 | H39 | 120.4° | 119.9° |
| C39 | C40 | H40 | 119.5° | 120.1° |
| C33 | C41 | C42 | 128.0° | 123.5° |
| C33 | C41 | C47 | 121.3° | 124.8° |
| C41 | C42 | C43 | 124.5° | 123.1° |
| C41 | C42 | C44 | 112.6° | 113.9° |
| C42 | C41 | C47 | 110.6° | 111.7° |
| C43 | C42 | C44 | 122.9° | 123.0° |
| C42 | C43 | H43A | 109.5° | 109.5° |
| C42 | C43 | H43B | 109.5° | 109.5° |
| C42 | C43 | H43C | 109.5° | 109.5° |
| C42 | C44 | C45 | 129.1° | 124.6° |
| C42 | C44 | S46 | 112.4° | 110.7° |
| C45 | C44 | S46 | 118.5° | 124.7° |
| C44 | C45 | H45A | 109.5° | 109.5° |
| C44 | C45 | H45B | 109.4° | 109.5° |
| C44 | C45 | H45C | 109.5° | 109.5° |
| C44 | S46 | C47 | 90.7° | 92.6° |
| C41 | C47 | N48 | 124.4° | 124.1° |
| C41 | C47 | S46 | 113.7° | 111.0° |
| C47 | N48 | C49 | 122.5° | 124.5° |
| N48 | C47 | S46 | 121.7° | 125.0° |
| C47 | N48 | C52 | 127.9° | 129.0° |
| N48 | C49 | N50 | 112.2° | 107.1° |
| N48 | C49 | C31 | 119.9° | 125.1° |
| C49 | N48 | C52 | 109.6° | 106.5° |
| C49 | N50 | N51 | 104.5° | 109.7° |
| N50 | C49 | C31 | 127.9° | 127.8° |
| N50 | N51 | C52 | 115.0° | 109.9° |
| N51 | C52 | N48 | 98.7° | 106.8° |
| N51 | C52 | H52A | 130.6° | 126.6° |
| C11 | C55 | S56 | 122.6° | 119.9° |
| C11 | C55 | C60 | 120.7° | 120.1° |
| C55 | S56 | O57 | 108.3° | 104.3° |
| C55 | S56 | C58 | 105.1° | 104.5° |
| C55 | S56 | O59 | 108.5° | 104.3° |
| S56 | C55 | C60 | 116.7° | 119.9° |
| O57 | S56 | C58 | 108.4° | 110.5° |
| O57 | S56 | O59 | 117.7° | 121.1° |
| C58 | S56 | O59 | 108.2° | 110.5° |
| S56 | C58 | H58A | 109.5° | 109.5° |
| S56 | C58 | H58B | 109.4° | 109.5° |
| S56 | C58 | H58C | 109.5° | 109.5° |
| C55 | C60 | C8 | 120.8° | 120.1° |
| C55 | C60 | H60 | 119.6° | 119.9° |
| C7 | C61 | C62 | 121.6° | 120.0° |
| C7 | C61 | H61 | 119.2° | 120.0° |
| C61 | C62 | C2 | 118.3° | 120.2° |
| C62 | C61 | H61 | 119.2° | 120.0° |
| C61 | C62 | H62 | 120.9° | 119.9° |
| C2 | C62 | H62 | 120.9° | 119.8° |
| C8 | C60 | H60 | 119.6° | 120.0° |
| C15 | C21 | H21 | 120.2° | 120.4° |
| C49 | C31 | H31 | 109.2° | 109.6° |
| C34 | C40 | H40 | 119.5° | 120.1° |
| N48 | C52 | H52A | 130.7° | 126.6° |
| H6A | C6 | H6B | 109.5° | 109.5° |
| H6A | C6 | H6C | 109.5° | 109.4° |
| H6B | C6 | H6C | 109.4° | 109.4° |
| H14A | C14 | H14B | 109.4° | 109.4° |
| H22A | C22 | H22B | 109.5° | 109.5° |
| H23A | C23 | H23B | 109.5° | 109.4° |
| H24A | C24 | H24B | 109.5° | 109.5° |
| H25A | C25 | H25B | 109.5° | 109.4° |
| H26A | C26 | H26B | 109.5° | 109.5° |
| H27A | C27 | H27B | 109.4° | 109.5° |
| H30A | C30 | H30B | 109.5° | 109.4° |
| H43A | C43 | H43B | 109.5° | 109.5° |
| H43A | C43 | H43C | 109.5° | 109.4° |
| H43B | C43 | H43C | 109.4° | 109.5° |
| H45A | C45 | H45B | 109.5° | 109.5° |
| H45A | C45 | H45C | 109.5° | 109.5° |
| H45B | C45 | H45C | 109.5° | 109.4° |
| H58A | C58 | H58B | 109.5° | 109.5° |
| H58A | C58 | H58C | 109.4° | 109.4° |
| H58B | C58 | H58C | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C2 | C3 | C62 | 177.8° | 179.7° |
| F1 | C2 | C3 | C4 | 177.8° | 180.0° |
| F1 | C2 | C62 | C61 | 177.8° | 179.8° |
| F1 | C2 | C3 | H3 | 2.2° | 0.0° |
| F1 | C2 | C62 | H62 | 2.2° | 0.2° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | S5 | 177.3° | 180.0° |
| C2 | C3 | C4 | C7 | 0.5° | 0.0° |
| C3 | C2 | C62 | C61 | 0.1° | 0.4° |
| C3 | C2 | C62 | H62 | 179.9° | 179.9° |
| C3 | C4 | S5 | C7 | 177.8° | 180.0° |
| C3 | C4 | S5 | C6 | 40.5° | 0.0° |
| C3 | C4 | C7 | C8 | 173.5° | 180.0° |
| C3 | C4 | C7 | C61 | 0.8° | 0.0° |
| C4 | C3 | C2 | C62 | 0.0° | 0.2° |
| S5 | C4 | C7 | C8 | 8.6° | 0.0° |
| S5 | C4 | C7 | C61 | 177.0° | 180.0° |
| S5 | C4 | C3 | H3 | 2.7° | 0.0° |
| C4 | S5 | C6 | H6A | 180.0° | 60.0° |
| C4 | S5 | C6 | H6B | 60.0° | 60.0° |
| C4 | S5 | C6 | H6C | 60.0° | 180.0° |
| C6 | S5 | C4 | C7 | 141.7° | 180.0° |
| S5 | C6 | H6A | H6B | 120.0° | 120.1° |
| S5 | C6 | H6A | H6C | 120.0° | 120.1° |
| S5 | C6 | H6B | H6C | 120.0° | 120.1° |
| C4 | C7 | C8 | C61 | 174.4° | 180.0° |
| C4 | C7 | C8 | C9 | 135.3° | 50.0° |
| C4 | C7 | C61 | C62 | 0.8° | 0.2° |
| C4 | C7 | C8 | C60 | 53.6° | 129.7° |
| C7 | C4 | C3 | H3 | 179.5° | 180.0° |
| C4 | C7 | C61 | H61 | 179.2° | 180.0° |
| C7 | C8 | C9 | C60 | 171.4° | 179.7° |
| C7 | C8 | C9 | C10 | 170.8° | 180.0° |
| C7 | C8 | C60 | C55 | 170.8° | 179.8° |
| C8 | C7 | C61 | C62 | 174.1° | 179.8° |
| C7 | C8 | C9 | H9 | 9.2° | 0.1° |
| C7 | C8 | C60 | H60 | 9.2° | 0.3° |
| C8 | C7 | C61 | H61 | 5.9° | 0.0° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.4° | 0.0° |
| C9 | C8 | C60 | C55 | 0.5° | 0.5° |
| C9 | C8 | C7 | C61 | 50.3° | 130.0° |
| C8 | C9 | C10 | H10 | 179.6° | 180.0° |
| C9 | C8 | C60 | H60 | 179.5° | 180.0° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 180.0° | 179.9° |
| C9 | C10 | C11 | C55 | 0.1° | 0.0° |
| C10 | C9 | C8 | C60 | 0.6° | 0.3° |
| C10 | C11 | C12 | C55 | 179.9° | 180.0° |
| C10 | C11 | C12 | N13 | 73.8° | 40.5° |
| C10 | C11 | C12 | O54 | 104.8° | 139.5° |
| C10 | C11 | C55 | S56 | 179.2° | 180.0° |
| C10 | C11 | C55 | C60 | 0.0° | 0.3° |
| C11 | C10 | C9 | H9 | 179.6° | 180.0° |
| C11 | C12 | N13 | O54 | 178.6° | 180.0° |
| C11 | C12 | N13 | C14 | 178.3° | 173.3° |
| C11 | C12 | N13 | C22 | 3.4° | 6.7° |
| C12 | C11 | C55 | S56 | 0.7° | 0.0° |
| C12 | C11 | C55 | C60 | 180.0° | 179.7° |
| C12 | C11 | C10 | H10 | 0.0° | 0.0° |
| C12 | N13 | C14 | C22 | 178.4° | 180.0° |
| C12 | N13 | C14 | C15 | 133.1° | 92.2° |
| C12 | N13 | C22 | C23 | 119.9° | 115.3° |
| N13 | C12 | C11 | C55 | 106.1° | 139.5° |
| C12 | N13 | C14 | H14A | 106.4° | 147.8° |
| C12 | N13 | C14 | H14B | 12.5° | 27.9° |
| C12 | N13 | C22 | H22A | 119.5° | 124.8° |
| C12 | N13 | C22 | H22B | 0.7° | 4.7° |
| N13 | C14 | C15 | H14A | 120.6° | 120.0° |
| N13 | C14 | C15 | H14B | 120.6° | 120.0° |
| N13 | C14 | C15 | C16 | 67.1° | 83.3° |
| C14 | N13 | C22 | C23 | 61.8° | 64.7° |
| C14 | N13 | C12 | O54 | 3.1° | 6.7° |
| N13 | C14 | C15 | C21 | 108.8° | 97.0° |
| N13 | C14 | H14A | H14B | 118.4° | 120.0° |
| C14 | N13 | C22 | H22A | 58.8° | 55.2° |
| C14 | N13 | C22 | H22B | 177.6° | 175.3° |
| C14 | C15 | C16 | C21 | 176.2° | 179.8° |
| C14 | C15 | C16 | CL17 | 2.0° | 0.0° |
| C14 | C15 | C16 | C18 | 176.1° | 180.0° |
| C14 | C15 | C21 | C20 | 176.1° | 179.7° |
| C15 | C14 | N13 | C22 | 45.3° | 87.8° |
| C15 | C14 | H14A | H14B | 118.3° | 120.0° |
| C14 | C15 | C21 | H21 | 3.9° | 0.2° |
| C15 | C16 | CL17 | C18 | 178.2° | 180.0° |
| C15 | C16 | C18 | N19 | 0.1° | 0.0° |
| C16 | C15 | C21 | C20 | 0.1° | 0.5° |
| C16 | C15 | C14 | H14A | 172.3° | 36.8° |
| C16 | C15 | C14 | H14B | 53.4° | 156.7° |
| C15 | C16 | C18 | H18 | 179.9° | 180.0° |
| C16 | C15 | C21 | H21 | 179.9° | 180.0° |
| CL17 | C16 | C18 | N19 | 178.1° | 179.9° |
| CL17 | C16 | C15 | C21 | 178.2° | 179.7° |
| CL17 | C16 | C18 | H18 | 1.9° | 0.0° |
| C16 | C18 | N19 | H18 | 180.0° | 180.0° |
| C16 | C18 | N19 | C20 | 0.1° | 0.1° |
| C18 | C16 | C15 | C21 | 0.0° | 0.3° |
| C18 | N19 | C20 | C21 | 0.0° | 0.3° |
| C18 | N19 | C20 | H20 | 180.0° | 180.0° |
| N19 | C20 | C21 | H20 | 180.0° | 179.7° |
| N19 | C20 | C21 | C15 | 0.1° | 0.5° |
| C20 | N19 | C18 | H18 | 179.9° | 179.9° |
| N19 | C20 | C21 | H21 | 179.9° | 180.0° |
| C20 | C21 | C15 | H21 | 180.0° | 179.5° |
| N13 | C22 | C23 | H22A | 120.6° | 120.0° |
| N13 | C22 | C23 | H22B | 120.6° | 120.0° |
| N13 | C22 | C23 | C24 | 172.8° | 180.0° |
| C22 | N13 | C12 | O54 | 175.2° | 173.3° |
| C22 | N13 | C14 | H14A | 75.3° | 32.2° |
| C22 | N13 | C14 | H14B | 165.8° | 152.1° |
| N13 | C22 | H22A | H22B | 118.1° | 120.1° |
| N13 | C22 | C23 | H23A | 52.2° | 60.0° |
| N13 | C22 | C23 | H23B | 66.6° | 60.0° |
| C22 | C23 | C24 | H23A | 120.6° | 120.0° |
| C22 | C23 | C24 | H23B | 120.6° | 120.0° |
| C22 | C23 | C24 | C25 | 163.6° | 180.0° |
| C23 | C22 | H22A | H22B | 118.1° | 119.9° |
| C22 | C23 | H23A | H23B | 118.1° | 120.0° |
| C22 | C23 | C24 | H24A | 76.0° | 60.0° |
| C22 | C23 | C24 | H24B | 43.3° | 60.0° |
| C23 | C24 | C25 | H24A | 120.4° | 119.9° |
| C23 | C24 | C25 | H24B | 120.4° | 120.0° |
| C23 | C24 | C25 | C26 | 170.3° | 180.0° |
| C24 | C23 | C22 | H22A | 66.6° | 60.0° |
| C24 | C23 | C22 | H22B | 52.2° | 60.0° |
| C24 | C23 | H23A | H23B | 118.1° | 120.0° |
| C23 | C24 | H24A | H24B | 118.9° | 120.0° |
| C23 | C24 | C25 | H25A | 68.7° | 60.0° |
| C23 | C24 | C25 | H25B | 49.3° | 59.9° |
| C24 | C25 | C26 | H25A | 121.0° | 119.9° |
| C24 | C25 | C26 | H25B | 121.0° | 120.0° |
| C24 | C25 | C26 | C27 | 83.9° | 180.0° |
| C25 | C24 | C23 | H23A | 43.0° | 60.0° |
| C25 | C24 | C23 | H23B | 75.7° | 59.9° |
| C25 | C24 | H24A | H24B | 118.8° | 120.1° |
| C24 | C25 | H25A | H25B | 116.9° | 120.0° |
| C24 | C25 | C26 | H26A | 36.7° | 60.1° |
| C24 | C25 | C26 | H26B | 155.5° | 60.0° |
| C25 | C26 | C27 | H26A | 120.6° | 120.0° |
| C25 | C26 | C27 | H26B | 120.6° | 120.0° |
| C25 | C26 | C27 | N28 | 71.5° | 180.0° |
| C26 | C25 | C24 | H24A | 49.9° | 60.1° |
| C26 | C25 | C24 | H24B | 69.3° | 60.0° |
| C26 | C25 | H25A | H25B | 116.9° | 120.1° |
| C25 | C26 | H26A | H26B | 118.2° | 120.0° |
| C25 | C26 | C27 | H27A | 49.0° | 60.0° |
| C25 | C26 | C27 | H27B | 168.1° | 60.0° |
| C26 | C27 | N28 | H27A | 120.5° | 120.0° |
| C26 | C27 | N28 | H27B | 120.5° | 119.9° |
| C26 | C27 | N28 | C29 | 116.9° | 180.0° |
| C27 | C26 | C25 | H25A | 155.1° | 60.0° |
| C27 | C26 | C25 | H25B | 37.1° | 60.0° |
| C27 | C26 | H26A | H26B | 118.1° | 120.1° |
| C26 | C27 | H27A | H27B | 118.6° | 120.0° |
| C26 | C27 | N28 | H28 | 63.1° | 0.0° |
| C27 | N28 | C29 | H28 | 180.0° | 180.0° |
| C27 | N28 | C29 | C30 | 179.1° | 180.0° |
| C27 | N28 | C29 | O53 | 1.3° | 0.0° |
| N28 | C27 | C26 | H26A | 167.9° | 60.0° |
| N28 | C27 | C26 | H26B | 49.1° | 60.1° |
| N28 | C27 | H27A | H27B | 118.6° | 120.1° |
| N28 | C29 | C30 | O53 | 179.6° | 180.0° |
| N28 | C29 | C30 | C31 | 150.5° | 180.0° |
| C29 | N28 | C27 | H27A | 3.6° | 60.0° |
| C29 | N28 | C27 | H27B | 122.6° | 60.0° |
| N28 | C29 | C30 | H30A | 88.9° | 60.0° |
| N28 | C29 | C30 | H30B | 29.9° | 60.0° |
| C29 | C30 | C31 | H30A | 120.6° | 120.0° |
| C29 | C30 | C31 | H30B | 120.6° | 120.0° |
| C29 | C30 | C31 | N32 | 53.4° | 65.0° |
| C29 | C30 | C31 | C49 | 172.5° | 175.3° |
| C30 | C29 | N28 | H28 | 0.9° | 0.0° |
| C29 | C30 | H30A | H30B | 118.2° | 120.0° |
| C29 | C30 | C31 | H31 | 67.1° | 55.1° |
| C30 | C31 | N32 | C49 | 121.1° | 119.9° |
| C30 | C31 | N32 | H31 | 119.9° | 120.1° |
| C30 | C31 | N32 | C33 | 174.2° | 57.6° |
| C30 | C31 | C49 | N48 | 171.7° | 60.3° |
| C30 | C31 | C49 | N50 | 8.3° | 120.2° |
| C31 | C30 | C29 | O53 | 29.9° | 0.0° |
| C30 | C31 | C49 | H31 | 120.4° | 120.2° |
| C31 | C30 | H30A | H30B | 118.1° | 120.0° |
| C31 | N32 | C33 | C34 | 171.1° | 175.4° |
| C31 | N32 | C33 | C41 | 6.7° | 4.6° |
| N32 | C31 | C49 | N48 | 68.3° | 59.5° |
| N32 | C31 | C49 | N50 | 111.7° | 119.9° |
| N32 | C31 | C49 | H31 | 119.6° | 120.0° |
| N32 | C31 | C30 | H30A | 174.0° | 175.0° |
| N32 | C31 | C30 | H30B | 67.2° | 55.0° |
| N32 | C33 | C34 | C41 | 178.0° | 180.0° |
| N32 | C33 | C34 | C35 | 160.9° | 28.9° |
| N32 | C33 | C41 | C42 | 126.7° | 142.8° |
| N32 | C33 | C41 | C47 | 49.7° | 37.8° |
| C33 | N32 | C31 | C49 | 64.7° | 62.3° |
| N32 | C33 | C34 | C40 | 19.3° | 150.9° |
| C33 | N32 | C31 | H31 | 54.3° | 177.7° |
| C33 | C34 | C35 | C40 | 179.9° | 179.7° |
| C33 | C34 | C35 | C36 | 179.8° | 180.0° |
| C33 | C34 | C40 | C39 | 179.8° | 179.7° |
| C34 | C33 | C41 | C42 | 55.5° | 37.2° |
| C34 | C33 | C41 | C47 | 128.1° | 142.3° |
| C33 | C34 | C35 | H35 | 0.3° | 0.1° |
| C33 | C34 | C40 | H40 | 0.2° | 0.3° |
| C34 | C35 | C36 | H35 | 180.0° | 179.9° |
| C34 | C35 | C36 | C37 | 0.1° | 0.1° |
| C35 | C34 | C40 | C39 | 0.0° | 0.5° |
| C35 | C34 | C33 | C41 | 17.1° | 151.1° |
| C34 | C35 | C36 | H36 | 179.9° | 180.0° |
| C35 | C34 | C40 | H40 | 180.0° | 180.0° |
| C35 | C36 | C37 | H36 | 180.0° | 179.9° |
| C35 | C36 | C37 | CL38 | 178.1° | 179.9° |
| C35 | C36 | C37 | C39 | 0.1° | 0.0° |
| C36 | C35 | C34 | C40 | 0.1° | 0.3° |
| C36 | C37 | CL38 | C39 | 178.2° | 180.0° |
| C36 | C37 | C39 | C40 | 0.1° | 0.3° |
| C37 | C36 | C35 | H35 | 179.9° | 180.0° |
| C36 | C37 | C39 | H39 | 179.9° | 180.0° |
| CL38 | C37 | C39 | C40 | 178.0° | 179.7° |
| CL38 | C37 | C36 | H36 | 1.9° | 0.0° |
| CL38 | C37 | C39 | H39 | 2.0° | 0.1° |
| C37 | C39 | C40 | H39 | 180.0° | 179.8° |
| C37 | C39 | C40 | C34 | 0.1° | 0.5° |
| C39 | C37 | C36 | H36 | 179.9° | 180.0° |
| C37 | C39 | C40 | H40 | 179.9° | 180.0° |
| C39 | C40 | C34 | H40 | 180.0° | 179.5° |
| C33 | C41 | C42 | C47 | 176.7° | 179.5° |
| C33 | C41 | C42 | C43 | 1.1° | 2.5° |
| C33 | C41 | C42 | C44 | 176.9° | 177.5° |
| C33 | C41 | C47 | N48 | 2.2° | 3.8° |
| C41 | C33 | C34 | C40 | 162.8° | 29.2° |
| C33 | C41 | C47 | S46 | 177.1° | 176.8° |
| C41 | C42 | C43 | C44 | 177.8° | 179.9° |
| C41 | C42 | C44 | C45 | 178.4° | 179.6° |
| C41 | C42 | C44 | S46 | 0.1° | 0.4° |
| C42 | C41 | C47 | N48 | 174.7° | 176.7° |
| C42 | C41 | C47 | S46 | 0.2° | 2.7° |
| C41 | C42 | C43 | H43A | 88.9° | 95.5° |
| C41 | C42 | C43 | H43B | 151.1° | 144.5° |
| C41 | C42 | C43 | H43C | 31.2° | 24.5° |
| C43 | C42 | C44 | C45 | 3.6° | 0.3° |
| C43 | C42 | C44 | S46 | 177.9° | 179.7° |
| C43 | C42 | C41 | C47 | 177.8° | 178.0° |
| C42 | C43 | H43A | H43B | 120.0° | 120.0° |
| C42 | C43 | H43A | H43C | 120.0° | 120.0° |
| C42 | C43 | H43B | H43C | 120.0° | 120.0° |
| C42 | C44 | C45 | S46 | 178.4° | 180.0° |
| C44 | C42 | C41 | C47 | 0.2° | 2.0° |
| C42 | C44 | S46 | C47 | 0.0° | 1.0° |
| C44 | C42 | C43 | H43A | 88.9° | 84.5° |
| C44 | C42 | C43 | H43B | 31.1° | 35.5° |
| C44 | C42 | C43 | H43C | 151.0° | 155.6° |
| C42 | C44 | C45 | H45A | 178.4° | 90.0° |
| C42 | C44 | C45 | H45B | 58.4° | 150.0° |
| C42 | C44 | C45 | H45C | 61.6° | 30.0° |
| C45 | C44 | S46 | C47 | 178.7° | 179.0° |
| C44 | C45 | H45A | H45B | 120.0° | 120.0° |
| C44 | C45 | H45A | H45C | 120.0° | 120.0° |
| C44 | C45 | H45B | H45C | 120.0° | 120.0° |
| C44 | S46 | C47 | C41 | 0.1° | 2.2° |
| C44 | S46 | C47 | N48 | 175.0° | 177.2° |
| S46 | C44 | C45 | H45A | 0.0° | 89.9° |
| S46 | C44 | C45 | H45B | 120.0° | 30.1° |
| S46 | C44 | C45 | H45C | 120.0° | 150.0° |
| C41 | C47 | N48 | S46 | 174.5° | 179.3° |
| C41 | C47 | N48 | C49 | 40.5° | 33.8° |
| C41 | C47 | N48 | C52 | 140.9° | 146.6° |
| C47 | N48 | C49 | C52 | 178.8° | 179.7° |
| C47 | N48 | C49 | N50 | 178.7° | 179.2° |
| C47 | N48 | C52 | N51 | 179.5° | 179.3° |
| C47 | N48 | C49 | C31 | 1.3° | 1.3° |
| C47 | N48 | C52 | H52A | 0.5° | 0.8° |
| N48 | C49 | N50 | C31 | 180.0° | 179.5° |
| N48 | C49 | N50 | N51 | 1.0° | 0.4° |
| C49 | N48 | C52 | N51 | 0.8° | 0.4° |
| C49 | N48 | C47 | S46 | 134.0° | 145.5° |
| N48 | C49 | C31 | H31 | 51.3° | 179.5° |
| C49 | N48 | C52 | H52A | 179.2° | 179.5° |
| C49 | N50 | N51 | C52 | 1.6° | 0.2° |
| N50 | C49 | N48 | C52 | 0.1° | 0.5° |
| N50 | C49 | C31 | H31 | 128.7° | 0.1° |
| N51 | N50 | C49 | C31 | 179.0° | 179.1° |
| N50 | N51 | C52 | N48 | 1.5° | 0.2° |
| N50 | N51 | C52 | H52A | 178.6° | 179.8° |
| N51 | C52 | N48 | H52A | 180.0° | 179.9° |
| O53 | C29 | N28 | H28 | 178.7° | 180.0° |
| O53 | C29 | C30 | H30A | 90.7° | 120.0° |
| O53 | C29 | C30 | H30B | 150.5° | 120.0° |
| O54 | C12 | C11 | C55 | 75.3° | 40.5° |
| C11 | C55 | S56 | C60 | 179.3° | 179.8° |
| C11 | C55 | S56 | O57 | 155.6° | 178.9° |
| C11 | C55 | S56 | C58 | 88.8° | 65.0° |
| C11 | C55 | S56 | O59 | 26.8° | 51.1° |
| C11 | C55 | C60 | C8 | 0.3° | 0.5° |
| C55 | C11 | C10 | H10 | 179.9° | 180.0° |
| C11 | C55 | C60 | H60 | 179.8° | 180.0° |
| C55 | S56 | O57 | C58 | 113.4° | 111.7° |
| C55 | S56 | O57 | O59 | 123.4° | 116.8° |
| C55 | S56 | C58 | O59 | 115.7° | 111.6° |
| S56 | C55 | C60 | C8 | 179.0° | 179.7° |
| C55 | S56 | C58 | H58A | 180.0° | 60.0° |
| C55 | S56 | C58 | H58B | 60.0° | 180.0° |
| C55 | S56 | C58 | H58C | 60.0° | 59.9° |
| S56 | C55 | C60 | H60 | 1.0° | 0.2° |
| O57 | S56 | C58 | O59 | 128.7° | 136.8° |
| O57 | S56 | C55 | C60 | 23.7° | 0.8° |
| O57 | S56 | C58 | H58A | 64.4° | 171.6° |
| O57 | S56 | C58 | H58B | 55.6° | 68.4° |
| O57 | S56 | C58 | H58C | 175.6° | 51.7° |
| C58 | S56 | C55 | C60 | 92.0° | 115.2° |
| S56 | C58 | H58A | H58B | 120.0° | 120.0° |
| S56 | C58 | H58A | H58C | 120.0° | 120.0° |
| S56 | C58 | H58B | H58C | 120.0° | 120.0° |
| O59 | S56 | C55 | C60 | 152.5° | 128.7° |
| O59 | S56 | C58 | H58A | 64.3° | 51.6° |
| O59 | S56 | C58 | H58B | 175.7° | 68.4° |
| O59 | S56 | C58 | H58C | 55.7° | 171.6° |
| C55 | C60 | C8 | H60 | 180.0° | 179.5° |
| C7 | C61 | C62 | H61 | 180.0° | 179.8° |
| C7 | C61 | C62 | C2 | 0.3° | 0.4° |
| C61 | C7 | C8 | C60 | 120.8° | 50.3° |
| C7 | C61 | C62 | H62 | 179.7° | 179.9° |
| C61 | C62 | C2 | H62 | 180.0° | 179.6° |
| C62 | C2 | C3 | H3 | 180.0° | 179.8° |
| C2 | C62 | C61 | H61 | 179.7° | 179.7° |
| C60 | C8 | C9 | H9 | 179.4° | 179.8° |
| C21 | C15 | C14 | H14A | 11.7° | 143.0° |
| C21 | C15 | C14 | H14B | 130.6° | 23.1° |
| C15 | C21 | C20 | H20 | 179.9° | 179.7° |
| C31 | C49 | N48 | C52 | 179.9° | 179.0° |
| C49 | C31 | C30 | H30A | 66.9° | 55.3° |
| C49 | C31 | C30 | H30B | 51.9° | 64.7° |
| C40 | C34 | C35 | H35 | 179.9° | 179.8° |
| C34 | C40 | C39 | H39 | 179.9° | 179.7° |
| S46 | C47 | N48 | C52 | 44.6° | 34.1° |
| H6A | C6 | H6B | H6C | 120.0° | 119.9° |
| H9 | C9 | C10 | H10 | 0.4° | 0.0° |
| H20 | C20 | C21 | H21 | 0.1° | 0.2° |
| H22A | C22 | C23 | H23A | 172.8° | 180.0° |
| H22A | C22 | C23 | H23B | 54.0° | 60.0° |
| H22B | C22 | C23 | H23A | 68.4° | 60.0° |
| H22B | C22 | C23 | H23B | 172.8° | 180.0° |
| H23A | C23 | C24 | H24A | 163.4° | 180.0° |
| H23A | C23 | C24 | H24B | 77.3° | 60.0° |
| H23B | C23 | C24 | H24A | 44.6° | 60.0° |
| H23B | C23 | C24 | H24B | 163.9° | 180.0° |
| H24A | C24 | C25 | H25A | 170.9° | 179.9° |
| H24A | C24 | C25 | H25B | 71.1° | 60.0° |
| H24B | C24 | C25 | H25A | 51.7° | 60.0° |
| H24B | C24 | C25 | H25B | 169.7° | 179.9° |
| H25A | C25 | C26 | H26A | 84.3° | 180.0° |
| H25A | C25 | C26 | H26B | 34.5° | 60.0° |
| H25B | C25 | C26 | H26A | 157.7° | 60.0° |
| H25B | C25 | C26 | H26B | 83.5° | 180.0° |
| H26A | C26 | C27 | H27A | 71.6° | 180.0° |
| H26A | C26 | C27 | H27B | 47.4° | 60.0° |
| H26B | C26 | C27 | H27A | 169.6° | 60.0° |
| H26B | C26 | C27 | H27B | 71.3° | 180.0° |
| H27A | C27 | N28 | H28 | 176.4° | 119.9° |
| H27B | C27 | N28 | H28 | 57.4° | 120.0° |
| H30A | C30 | C31 | H31 | 53.6° | 64.9° |
| H30B | C30 | C31 | H31 | 172.3° | 175.1° |
| H35 | C35 | C36 | H36 | 0.1° | 0.1° |
| H39 | C39 | C40 | H40 | 0.1° | 0.3° |
| H43A | C43 | H43B | H43C | 120.0° | 120.0° |
| H45A | C45 | H45B | H45C | 120.0° | 119.9° |
| H58A | C58 | H58B | H58C | 120.0° | 120.0° |
| H61 | C61 | C62 | H62 | 0.3° | 0.1° |
