A1L66
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C58 | S1 | sing | 1.71Å | 1.71Å | Aromatic |
| C58 | N12 | doub | 1.29Å | 1.31Å | Aromatic |
| S1 | C55 | sing | 1.76Å | 1.72Å | Aromatic |
| C49 | O6 | sing | 1.43Å | 1.42Å | |
| C49 | C48 | sing | 1.55Å | 1.51Å | |
| C49 | C50 | sing | 1.55Å | 1.51Å | |
| N12 | C56 | sing | 1.31Å | 1.37Å | Aromatic |
| C48 | N2 | sing | 1.47Å | 1.44Å | |
| C50 | C4 | sing | 1.54Å | 1.50Å | |
| C55 | C56 | doub | 1.35Å | 1.39Å | Aromatic |
| C55 | C54 | sing | 1.48Å | 1.46Å | |
| C56 | C57 | sing | 1.51Å | 1.47Å | |
| C59 | C54 | doub | 1.40Å | 1.38Å | Aromatic |
| C59 | C60 | sing | 1.38Å | 1.38Å | Aromatic |
| C54 | C53 | sing | 1.39Å | 1.38Å | Aromatic |
| N2 | C4 | sing | 1.47Å | 1.45Å | |
| N2 | C5 | sing | 1.35Å | 1.39Å | |
| C4 | C3 | sing | 1.51Å | 1.49Å | |
| C60 | C51 | doub | 1.38Å | 1.38Å | Aromatic |
| C47 | C45 | sing | 1.53Å | 1.52Å | |
| N4 | N3 | sing | 1.29Å | 1.34Å | Aromatic |
| N4 | N5 | doub | 1.29Å | 1.33Å | Aromatic |
| O7 | C3 | doub | 1.21Å | 1.22Å | |
| C6 | C5 | sing | 1.51Å | 1.51Å | |
| C6 | C45 | sing | 1.53Å | 1.53Å | |
| C6 | N3 | sing | 1.47Å | 1.46Å | |
| C3 | N1 | sing | 1.35Å | 1.38Å | |
| C53 | C52 | doub | 1.38Å | 1.38Å | Aromatic |
| C46 | C45 | sing | 1.53Å | 1.51Å | |
| C5 | O5 | doub | 1.21Å | 1.23Å | |
| N3 | C44 | sing | 1.35Å | 1.36Å | Aromatic |
| N5 | C7 | sing | 1.35Å | 1.37Å | Aromatic |
| C51 | C52 | sing | 1.38Å | 1.37Å | Aromatic |
| C51 | C2 | sing | 1.51Å | 1.50Å | |
| N1 | C2 | sing | 1.46Å | 1.45Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C44 | C7 | doub | 1.37Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.48Å | 1.44Å | |
| C1 | O1 | sing | 1.43Å | 1.41Å | |
| C8 | C9 | doub | 1.39Å | 1.38Å | Aromatic |
| C8 | C43 | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C43 | C42 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| C42 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.51Å | 1.48Å | |
| C40 | C41 | sing | 1.53Å | 1.51Å | |
| C40 | O4 | sing | 1.43Å | 1.42Å | |
| N6 | N7 | sing | 1.40Å | 1.34Å | Aromatic |
| N6 | C22 | doub | 1.30Å | 1.34Å | Aromatic |
| C41 | C37 | sing | 1.53Å | 1.52Å | |
| O4 | C39 | sing | 1.43Å | 1.42Å | |
| N7 | C20 | sing | 1.37Å | 1.36Å | Aromatic |
| C12 | O2 | sing | 1.43Å | 1.42Å | |
| C39 | C38 | sing | 1.53Å | 1.50Å | |
| C22 | C21 | sing | 1.41Å | 1.42Å | Aromatic |
| C37 | C38 | sing | 1.53Å | 1.51Å | |
| C37 | O3 | sing | 1.43Å | 1.42Å | |
| C20 | C21 | doub | 1.41Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.37Å | Aromatic |
| O2 | C13 | sing | 1.36Å | 1.39Å | |
| C21 | C15 | sing | 1.41Å | 1.38Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.37Å | Aromatic |
| O3 | C30 | sing | 1.35Å | 1.38Å | |
| N8 | C30 | doub | 1.32Å | 1.33Å | Aromatic |
| N8 | C29 | sing | 1.34Å | 1.34Å | Aromatic |
| C13 | C29 | doub | 1.40Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| C30 | N9 | sing | 1.33Å | 1.33Å | Aromatic |
| C15 | C14 | sing | 1.48Å | 1.45Å | |
| C15 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C29 | C28 | sing | 1.42Å | 1.38Å | Aromatic |
| C18 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| C18 | F1 | sing | 1.35Å | 1.34Å | |
| C14 | C23 | doub | 1.40Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.51Å | 1.49Å | |
| N9 | C31 | doub | 1.33Å | 1.33Å | Aromatic |
| C28 | C31 | sing | 1.42Å | 1.38Å | Aromatic |
| C28 | C27 | doub | 1.40Å | 1.38Å | Aromatic |
| C23 | C27 | sing | 1.36Å | 1.38Å | Aromatic |
| C23 | C24 | sing | 1.51Å | 1.48Å | |
| C31 | N10 | sing | 1.38Å | 1.40Å | |
| C24 | C26 | sing | 1.53Å | 1.50Å | |
| C24 | C25 | sing | 1.53Å | 1.50Å | |
| C34 | C35 | sing | 1.56Å | 1.50Å | |
| C34 | N11 | sing | 1.48Å | 1.48Å | |
| N10 | C35 | sing | 1.50Å | 1.45Å | |
| N10 | C32 | sing | 1.48Å | 1.45Å | |
| C35 | C36 | sing | 1.57Å | 1.51Å | |
| C26 | C25 | sing | 1.53Å | 1.49Å | |
| N11 | C33 | sing | 1.50Å | 1.48Å | |
| C32 | C33 | sing | 1.56Å | 1.51Å | |
| C33 | C36 | sing | 1.57Å | 1.51Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| C22 | H16 | sing | 1.08Å | 1.08Å | |
| C24 | H18 | sing | 1.09Å | 1.10Å | |
| C25 | H19 | sing | 1.09Å | 1.10Å | |
| C25 | H20 | sing | 1.09Å | 1.10Å | |
| C26 | H21 | sing | 1.09Å | 1.10Å | |
| C26 | H22 | sing | 1.09Å | 1.10Å | |
| C27 | H23 | sing | 1.08Å | 1.08Å | |
| C32 | H24 | sing | 1.09Å | 1.10Å | |
| C32 | H25 | sing | 1.09Å | 1.10Å | |
| C33 | H26 | sing | 1.09Å | 1.10Å | |
| N11 | H27 | sing | 1.01Å | 1.00Å | |
| C34 | H29 | sing | 1.09Å | 1.10Å | |
| C34 | H30 | sing | 1.09Å | 1.10Å | |
| C35 | H31 | sing | 1.09Å | 1.10Å | |
| C36 | H32 | sing | 1.09Å | 1.10Å | |
| C36 | H33 | sing | 1.09Å | 1.10Å | |
| C37 | H34 | sing | 1.09Å | 1.10Å | |
| C38 | H35 | sing | 1.09Å | 1.10Å | |
| C38 | H36 | sing | 1.09Å | 1.10Å | |
| C39 | H37 | sing | 1.09Å | 1.10Å | |
| C39 | H38 | sing | 1.09Å | 1.10Å | |
| C40 | H39 | sing | 1.09Å | 1.10Å | |
| C40 | H40 | sing | 1.09Å | 1.10Å | |
| C41 | H41 | sing | 1.09Å | 1.10Å | |
| C41 | H42 | sing | 1.09Å | 1.10Å | |
| C42 | H43 | sing | 1.08Å | 1.08Å | |
| C43 | H44 | sing | 1.08Å | 1.08Å | |
| C44 | H45 | sing | 1.08Å | 1.08Å | |
| C45 | H46 | sing | 1.09Å | 1.10Å | |
| C46 | H47 | sing | 1.09Å | 1.10Å | |
| C46 | H48 | sing | 1.09Å | 1.10Å | |
| C46 | H49 | sing | 1.09Å | 1.10Å | |
| C47 | H50 | sing | 1.09Å | 1.10Å | |
| C47 | H51 | sing | 1.09Å | 1.10Å | |
| C47 | H52 | sing | 1.09Å | 1.10Å | |
| C48 | H53 | sing | 1.09Å | 1.10Å | |
| C48 | H54 | sing | 1.09Å | 1.10Å | |
| C49 | H55 | sing | 1.09Å | 1.10Å | |
| O6 | H56 | sing | 0.97Å | 0.95Å | |
| C50 | H57 | sing | 1.09Å | 1.10Å | |
| C50 | H58 | sing | 1.09Å | 1.10Å | |
| C52 | H59 | sing | 1.08Å | 1.08Å | |
| C53 | H60 | sing | 1.08Å | 1.08Å | |
| C57 | H61 | sing | 1.09Å | 1.10Å | |
| C57 | H62 | sing | 1.09Å | 1.10Å | |
| C57 | H63 | sing | 1.09Å | 1.10Å | |
| C58 | H64 | sing | 1.08Å | 1.08Å | |
| C59 | H65 | sing | 1.08Å | 1.08Å | |
| C60 | H66 | sing | 1.08Å | 1.08Å | |
| N7 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S1 | C58 | N12 | 114.6° | 110.4° |
| C58 | S1 | C55 | 90.6° | 90.3° |
| S1 | C58 | H64 | 122.7° | 124.8° |
| C58 | N12 | C56 | 110.8° | 117.3° |
| N12 | C58 | H64 | 122.7° | 124.8° |
| S1 | C55 | C56 | 108.1° | 107.8° |
| S1 | C55 | C54 | 119.6° | 126.1° |
| O6 | C49 | C48 | 107.0° | 111.0° |
| O6 | C49 | C50 | 107.6° | 110.9° |
| O6 | C49 | H55 | 113.3° | 110.9° |
| C49 | O6 | H56 | 109.5° | 114.0° |
| C48 | C49 | C50 | 105.0° | 101.6° |
| C49 | C48 | N2 | 103.8° | 104.8° |
| C49 | C48 | H53 | 110.9° | 110.3° |
| C49 | C48 | H54 | 110.8° | 110.4° |
| C48 | C49 | H55 | 111.8° | 111.0° |
| C49 | C50 | C4 | 101.0° | 102.8° |
| C50 | C49 | H55 | 111.8° | 111.1° |
| C49 | C50 | H57 | 111.5° | 110.7° |
| C49 | C50 | H58 | 111.6° | 110.7° |
| N12 | C56 | C55 | 115.9° | 114.3° |
| N12 | C56 | C57 | 116.5° | 122.9° |
| C48 | N2 | C4 | 111.2° | 108.7° |
| C48 | N2 | C5 | 121.4° | 125.6° |
| N2 | C48 | H53 | 110.8° | 110.4° |
| N2 | C48 | H54 | 110.9° | 110.4° |
| C50 | C4 | N2 | 103.8° | 107.4° |
| C50 | C4 | C3 | 108.2° | 109.8° |
| C50 | C4 | H6 | 112.5° | 109.9° |
| C4 | C50 | H57 | 111.5° | 110.7° |
| C4 | C50 | H58 | 111.5° | 110.9° |
| C56 | C55 | C54 | 132.2° | 126.1° |
| C55 | C56 | C57 | 127.6° | 122.9° |
| C55 | C54 | C59 | 122.1° | 120.1° |
| C55 | C54 | C53 | 119.9° | 120.1° |
| C56 | C57 | H61 | 109.5° | 109.5° |
| C56 | C57 | H62 | 109.5° | 109.5° |
| C56 | C57 | H63 | 109.5° | 109.5° |
| C54 | C59 | C60 | 120.9° | 119.9° |
| C59 | C54 | C53 | 118.0° | 119.7° |
| C54 | C59 | H65 | 119.6° | 120.0° |
| C59 | C60 | C51 | 120.6° | 120.1° |
| C60 | C59 | H65 | 119.6° | 120.1° |
| C59 | C60 | H66 | 119.7° | 120.0° |
| C54 | C53 | C52 | 121.3° | 119.9° |
| C54 | C53 | H60 | 119.4° | 120.1° |
| C4 | N2 | C5 | 121.9° | 125.7° |
| N2 | C4 | C3 | 105.5° | 109.9° |
| N2 | C4 | H6 | 113.5° | 109.9° |
| N2 | C5 | C6 | 112.6° | 120.0° |
| N2 | C5 | O5 | 125.6° | 120.0° |
| C4 | C3 | O7 | 121.4° | 120.0° |
| C4 | C3 | N1 | 112.7° | 120.0° |
| C3 | C4 | H6 | 112.7° | 109.8° |
| C60 | C51 | C52 | 118.7° | 120.3° |
| C60 | C51 | C2 | 122.7° | 119.9° |
| C51 | C60 | H66 | 119.7° | 119.9° |
| C47 | C45 | C6 | 111.5° | 109.5° |
| C47 | C45 | C46 | 108.1° | 109.5° |
| C47 | C45 | H46 | 108.3° | 109.4° |
| C45 | C47 | H50 | 109.5° | 109.5° |
| C45 | C47 | H51 | 109.4° | 109.4° |
| C45 | C47 | H52 | 109.5° | 109.4° |
| N3 | N4 | N5 | 107.8° | 110.5° |
| N4 | N3 | C6 | 122.2° | 125.8° |
| N4 | N3 | C44 | 111.5° | 108.5° |
| N4 | N5 | C7 | 107.5° | 108.8° |
| O7 | C3 | N1 | 125.8° | 120.0° |
| C5 | C6 | C45 | 107.3° | 109.5° |
| C5 | C6 | N3 | 108.5° | 109.4° |
| C6 | C5 | O5 | 121.8° | 120.0° |
| C5 | C6 | H7 | 108.9° | 109.5° |
| C45 | C6 | N3 | 113.9° | 109.4° |
| C6 | C45 | C46 | 112.4° | 109.5° |
| C45 | C6 | H7 | 108.6° | 109.5° |
| C6 | C45 | H46 | 108.1° | 109.5° |
| C6 | N3 | C44 | 126.2° | 125.8° |
| N3 | C6 | H7 | 109.5° | 109.4° |
| C3 | N1 | C2 | 119.1° | 120.0° |
| C3 | N1 | H5 | 120.5° | 120.0° |
| C53 | C52 | C51 | 120.6° | 120.1° |
| C53 | C52 | H59 | 119.7° | 119.9° |
| C52 | C53 | H60 | 119.4° | 120.1° |
| C46 | C45 | H46 | 108.3° | 109.4° |
| C45 | C46 | H47 | 109.5° | 109.5° |
| C45 | C46 | H48 | 109.4° | 109.5° |
| C45 | C46 | H49 | 109.4° | 109.5° |
| N3 | C44 | C7 | 103.6° | 106.1° |
| N3 | C44 | H45 | 128.2° | 127.0° |
| N5 | C7 | C44 | 109.5° | 106.2° |
| N5 | C7 | C8 | 127.4° | 126.9° |
| C52 | C51 | C2 | 118.6° | 119.9° |
| C51 | C52 | H59 | 119.7° | 119.9° |
| C51 | C2 | N1 | 113.2° | 109.4° |
| C51 | C2 | C1 | 110.3° | 109.4° |
| C51 | C2 | H4 | 105.1° | 109.5° |
| N1 | C2 | C1 | 116.8° | 109.5° |
| N1 | C2 | H4 | 105.6° | 109.5° |
| C2 | N1 | H5 | 120.4° | 120.1° |
| C2 | C1 | O1 | 113.4° | 109.5° |
| C2 | C1 | H2 | 108.5° | 109.4° |
| C2 | C1 | H3 | 108.5° | 109.5° |
| C1 | C2 | H4 | 104.8° | 109.5° |
| C44 | C7 | C8 | 123.0° | 126.9° |
| C7 | C44 | H45 | 128.2° | 127.0° |
| C7 | C8 | C9 | 120.7° | 120.1° |
| C7 | C8 | C43 | 119.5° | 120.1° |
| C1 | O1 | H1 | 109.5° | 114.0° |
| O1 | C1 | H2 | 108.5° | 109.5° |
| O1 | C1 | H3 | 108.5° | 109.4° |
| C9 | C8 | C43 | 119.7° | 119.8° |
| C8 | C9 | C10 | 119.9° | 119.9° |
| C8 | C9 | H8 | 120.0° | 120.0° |
| C8 | C43 | C42 | 120.4° | 119.9° |
| C8 | C43 | H44 | 119.8° | 120.0° |
| C9 | C10 | C11 | 120.2° | 120.1° |
| C10 | C9 | H8 | 120.1° | 120.1° |
| C9 | C10 | H9 | 119.9° | 120.0° |
| C43 | C42 | C11 | 119.8° | 120.1° |
| C43 | C42 | H43 | 120.1° | 119.9° |
| C42 | C43 | H44 | 119.8° | 120.1° |
| C10 | C11 | C42 | 120.0° | 120.2° |
| C10 | C11 | C12 | 119.4° | 119.9° |
| C11 | C10 | H9 | 119.9° | 119.9° |
| C42 | C11 | C12 | 120.6° | 119.9° |
| C11 | C42 | H43 | 120.1° | 119.9° |
| C11 | C12 | O2 | 109.0° | 109.4° |
| C11 | C12 | H10 | 109.6° | 109.5° |
| C11 | C12 | H11 | 109.6° | 109.5° |
| C41 | C40 | O4 | 112.4° | 109.5° |
| C40 | C41 | C37 | 117.9° | 109.1° |
| C41 | C40 | H39 | 108.7° | 109.5° |
| C41 | C40 | H40 | 108.7° | 109.4° |
| C40 | C41 | H41 | 107.3° | 109.5° |
| C40 | C41 | H42 | 107.3° | 109.6° |
| C40 | O4 | C39 | 110.6° | 114.1° |
| O4 | C40 | H39 | 108.7° | 109.5° |
| O4 | C40 | H40 | 108.7° | 109.5° |
| N7 | N6 | C22 | 103.7° | 109.7° |
| N6 | N7 | C20 | 113.5° | 108.1° |
| N6 | N7 | H17 | 123.2° | 126.0° |
| N6 | C22 | C21 | 112.6° | 108.7° |
| N6 | C22 | H16 | 123.7° | 125.6° |
| C41 | C37 | C38 | 115.4° | 109.0° |
| C41 | C37 | O3 | 103.9° | 109.6° |
| C41 | C37 | H34 | 109.9° | 109.6° |
| C37 | C41 | H41 | 107.3° | 109.5° |
| C37 | C41 | H42 | 107.3° | 109.5° |
| O4 | C39 | C38 | 109.8° | 109.4° |
| O4 | C39 | H37 | 109.4° | 109.5° |
| O4 | C39 | H38 | 109.4° | 109.5° |
| N7 | C20 | C21 | 106.5° | 106.6° |
| N7 | C20 | C19 | 129.9° | 133.6° |
| C20 | N7 | H17 | 123.2° | 125.9° |
| C12 | O2 | C13 | 104.5° | 117.0° |
| O2 | C12 | H10 | 109.6° | 109.4° |
| O2 | C12 | H11 | 109.6° | 109.5° |
| C39 | C38 | C37 | 112.8° | 109.1° |
| C39 | C38 | H35 | 108.6° | 109.6° |
| C39 | C38 | H36 | 108.6° | 109.6° |
| C38 | C39 | H37 | 109.4° | 109.5° |
| C38 | C39 | H38 | 109.4° | 109.5° |
| C22 | C21 | C20 | 103.6° | 107.0° |
| C22 | C21 | C15 | 136.2° | 133.5° |
| C21 | C22 | H16 | 123.7° | 125.7° |
| C38 | C37 | O3 | 105.9° | 109.5° |
| C38 | C37 | H34 | 110.1° | 109.5° |
| C37 | C38 | H35 | 108.6° | 109.5° |
| C37 | C38 | H36 | 108.6° | 109.5° |
| C37 | O3 | C30 | 109.9° | 117.0° |
| O3 | C37 | H34 | 111.4° | 109.6° |
| C21 | C20 | C19 | 123.6° | 119.8° |
| C20 | C21 | C15 | 120.2° | 119.5° |
| C20 | C19 | C18 | 115.5° | 120.1° |
| C20 | C19 | H15 | 122.3° | 119.9° |
| O2 | C13 | C29 | 118.8° | 120.3° |
| O2 | C13 | C14 | 118.3° | 120.3° |
| C21 | C15 | C14 | 120.2° | 120.2° |
| C21 | C15 | C16 | 117.0° | 119.5° |
| C19 | C18 | C16 | 122.8° | 120.7° |
| C19 | C18 | F1 | 117.9° | 119.6° |
| C18 | C19 | H15 | 122.2° | 119.9° |
| O3 | C30 | N8 | 120.4° | 118.6° |
| O3 | C30 | N9 | 113.2° | 118.6° |
| C30 | N8 | C29 | 117.1° | 120.4° |
| N8 | C30 | N9 | 126.4° | 122.8° |
| N8 | C29 | C13 | 120.9° | 121.8° |
| N8 | C29 | C28 | 121.3° | 118.8° |
| C29 | C13 | C14 | 122.8° | 119.3° |
| C13 | C29 | C28 | 117.8° | 119.4° |
| C13 | C14 | C15 | 122.1° | 119.8° |
| C13 | C14 | C23 | 118.5° | 120.4° |
| C30 | N9 | C31 | 115.3° | 121.5° |
| C14 | C15 | C16 | 122.8° | 120.3° |
| C15 | C14 | C23 | 119.4° | 119.8° |
| C15 | C16 | C18 | 121.0° | 120.4° |
| C15 | C16 | C17 | 122.9° | 119.8° |
| C29 | C28 | C31 | 116.4° | 118.2° |
| C29 | C28 | C27 | 119.8° | 120.0° |
| C16 | C18 | F1 | 119.3° | 119.7° |
| C18 | C16 | C17 | 116.1° | 119.8° |
| C14 | C23 | C27 | 119.3° | 120.9° |
| C14 | C23 | C24 | 121.8° | 119.6° |
| C16 | C17 | H12 | 109.5° | 109.4° |
| C16 | C17 | H13 | 109.5° | 109.5° |
| C16 | C17 | H14 | 109.5° | 109.4° |
| N9 | C31 | C28 | 123.5° | 118.3° |
| N9 | C31 | N10 | 112.7° | 120.9° |
| C31 | C28 | C27 | 123.8° | 121.8° |
| C28 | C31 | N10 | 123.8° | 120.8° |
| C28 | C27 | C23 | 121.9° | 120.0° |
| C28 | C27 | H23 | 119.1° | 120.0° |
| C27 | C23 | C24 | 119.0° | 119.6° |
| C23 | C27 | H23 | 119.1° | 120.0° |
| C23 | C24 | C26 | 122.2° | 117.5° |
| C23 | C24 | C25 | 119.7° | 117.5° |
| C23 | C24 | H18 | 114.9° | 115.5° |
| C31 | N10 | C35 | 121.6° | 111.0° |
| C31 | N10 | C32 | 126.2° | 111.0° |
| C26 | C24 | C25 | 59.7° | 60.0° |
| C24 | C26 | C25 | 60.2° | 60.0° |
| C26 | C24 | H18 | 114.6° | 117.5° |
| C24 | C26 | H21 | 120.0° | 117.5° |
| C24 | C26 | H22 | 120.0° | 117.5° |
| C24 | C25 | C26 | 60.1° | 60.0° |
| C25 | C24 | H18 | 114.6° | 117.5° |
| C24 | C25 | H19 | 120.0° | 117.5° |
| C24 | C25 | H20 | 120.0° | 117.6° |
| C35 | C34 | N11 | 100.0° | 105.1° |
| C34 | C35 | N10 | 107.3° | 104.1° |
| C34 | C35 | C36 | 100.0° | 99.7° |
| C35 | C34 | H29 | 111.8° | 110.3° |
| C35 | C34 | H30 | 111.8° | 110.4° |
| C34 | C35 | H31 | 115.7° | 116.3° |
| C34 | N11 | C33 | 107.4° | 106.0° |
| C34 | N11 | H27 | 110.0° | 111.0° |
| N11 | C34 | H29 | 111.8° | 110.3° |
| N11 | C34 | H30 | 111.8° | 110.3° |
| C35 | N10 | C32 | 112.1° | 106.0° |
| N10 | C35 | C36 | 99.3° | 101.0° |
| N10 | C35 | H31 | 116.6° | 116.1° |
| N10 | C32 | C33 | 96.9° | 105.1° |
| N10 | C32 | H24 | 112.5° | 110.3° |
| N10 | C32 | H25 | 112.5° | 110.4° |
| C35 | C36 | C33 | 93.8° | 94.3° |
| C36 | C35 | H31 | 115.5° | 117.2° |
| C35 | C36 | H32 | 113.2° | 112.4° |
| C35 | C36 | H33 | 113.2° | 112.3° |
| C26 | C25 | H19 | 120.0° | 117.5° |
| C26 | C25 | H20 | 120.0° | 117.5° |
| C25 | C26 | H21 | 120.0° | 117.4° |
| C25 | C26 | H22 | 120.0° | 117.6° |
| N11 | C33 | C32 | 108.3° | 104.1° |
| N11 | C33 | C36 | 100.5° | 101.0° |
| N11 | C33 | H26 | 115.3° | 116.8° |
| C33 | N11 | H27 | 110.0° | 111.0° |
| C32 | C33 | C36 | 101.3° | 99.6° |
| C33 | C32 | H24 | 112.5° | 110.3° |
| C33 | C32 | H25 | 112.5° | 110.3° |
| C32 | C33 | H26 | 114.8° | 116.2° |
| C36 | C33 | H26 | 114.9° | 116.5° |
| C33 | C36 | H32 | 113.2° | 112.4° |
| C33 | C36 | H33 | 113.2° | 112.3° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H10 | C12 | H11 | 109.5° | 109.5° |
| H12 | C17 | H13 | 109.5° | 109.5° |
| H12 | C17 | H14 | 109.4° | 109.5° |
| H13 | C17 | H14 | 109.5° | 109.5° |
| H19 | C25 | H20 | 109.4° | 115.6° |
| H21 | C26 | H22 | 109.5° | 115.6° |
| H24 | C32 | H25 | 109.5° | 110.3° |
| H29 | C34 | H30 | 109.5° | 110.4° |
| H32 | C36 | H33 | 109.5° | 112.0° |
| H35 | C38 | H36 | 109.5° | 109.5° |
| H37 | C39 | H38 | 109.5° | 109.5° |
| H39 | C40 | H40 | 109.5° | 109.4° |
| H41 | C41 | H42 | 109.5° | 109.6° |
| H47 | C46 | H48 | 109.4° | 109.4° |
| H47 | C46 | H49 | 109.5° | 109.4° |
| H48 | C46 | H49 | 109.5° | 109.5° |
| H50 | C47 | H51 | 109.5° | 109.5° |
| H50 | C47 | H52 | 109.5° | 109.5° |
| H51 | C47 | H52 | 109.5° | 109.5° |
| H53 | C48 | H54 | 109.5° | 110.3° |
| H57 | C50 | H58 | 109.5° | 110.8° |
| H61 | C57 | H62 | 109.5° | 109.4° |
| H61 | C57 | H63 | 109.5° | 109.4° |
| H62 | C57 | H63 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C58 | N12 | H64 | 180.0° | 179.6° |
| S1 | C58 | N12 | C56 | 0.1° | 0.3° |
| C58 | S1 | C55 | C56 | 0.1° | 0.4° |
| C58 | S1 | C55 | C54 | 179.2° | 179.9° |
| N12 | C58 | S1 | C55 | 0.0° | 0.4° |
| C58 | N12 | C56 | C55 | 0.1° | 0.0° |
| C58 | N12 | C56 | C57 | 179.9° | 180.0° |
| S1 | C55 | C56 | N12 | 0.1° | 0.3° |
| S1 | C55 | C56 | C54 | 179.0° | 179.7° |
| S1 | C55 | C56 | C57 | 179.9° | 179.7° |
| S1 | C55 | C54 | C59 | 22.2° | 131.2° |
| S1 | C55 | C54 | C53 | 156.2° | 48.8° |
| C55 | S1 | C58 | H64 | 180.0° | 180.0° |
| O6 | C49 | C48 | C50 | 114.1° | 118.0° |
| O6 | C49 | C48 | H55 | 124.6° | 123.8° |
| O6 | C49 | C50 | H55 | 124.9° | 123.8° |
| O6 | C49 | C48 | N2 | 89.2° | 81.0° |
| O6 | C49 | C50 | C4 | 75.9° | 82.7° |
| O6 | C49 | C48 | H53 | 151.8° | 37.8° |
| O6 | C49 | C48 | H54 | 29.9° | 160.0° |
| O6 | C49 | C50 | H57 | 42.7° | 159.1° |
| O6 | C49 | C50 | H58 | 165.5° | 35.8° |
| C48 | C49 | C50 | H55 | 121.4° | 118.2° |
| C49 | C48 | N2 | H53 | 119.1° | 118.8° |
| C49 | C48 | N2 | H54 | 119.1° | 119.0° |
| C48 | C49 | C50 | C4 | 37.8° | 35.3° |
| C49 | C48 | N2 | C4 | 1.6° | 24.2° |
| C49 | C48 | N2 | C5 | 152.7° | 155.9° |
| C49 | C48 | H53 | H54 | 122.6° | 122.3° |
| C48 | C49 | O6 | H56 | 180.0° | 61.4° |
| C48 | C49 | C50 | H57 | 156.4° | 82.9° |
| C48 | C49 | C50 | H58 | 80.8° | 153.8° |
| C50 | C49 | C48 | N2 | 24.9° | 37.0° |
| C49 | C50 | C4 | H57 | 118.6° | 118.2° |
| C49 | C50 | C4 | H58 | 118.6° | 118.3° |
| C49 | C50 | C4 | N2 | 36.2° | 22.0° |
| C49 | C50 | C4 | C3 | 147.9° | 141.5° |
| C49 | C50 | C4 | H6 | 86.8° | 97.5° |
| C50 | C49 | C48 | H53 | 94.1° | 155.8° |
| C50 | C49 | C48 | H54 | 144.0° | 82.0° |
| C50 | C49 | O6 | H56 | 67.7° | 173.6° |
| C49 | C50 | H57 | H58 | 124.0° | 123.2° |
| N12 | C56 | C55 | C57 | 179.8° | 180.0° |
| N12 | C56 | C55 | C54 | 179.1° | 180.0° |
| N12 | C56 | C57 | H61 | 0.0° | 95.2° |
| N12 | C56 | C57 | H62 | 120.0° | 24.7° |
| N12 | C56 | C57 | H63 | 120.0° | 144.8° |
| C56 | N12 | C58 | H64 | 180.0° | 179.9° |
| C48 | N2 | C4 | C50 | 22.3° | 1.2° |
| C48 | N2 | C4 | C5 | 154.2° | 179.9° |
| C48 | N2 | C4 | C3 | 136.0° | 118.3° |
| C48 | N2 | C5 | C6 | 26.4° | 5.0° |
| C48 | N2 | C5 | O5 | 154.4° | 175.1° |
| C48 | N2 | C4 | H6 | 100.1° | 120.7° |
| N2 | C48 | H53 | H54 | 122.6° | 122.3° |
| N2 | C48 | C49 | H55 | 146.3° | 155.1° |
| C50 | C4 | N2 | C3 | 113.7° | 119.5° |
| C50 | C4 | N2 | H6 | 122.4° | 119.5° |
| C50 | C4 | N2 | C5 | 176.5° | 178.9° |
| C50 | C4 | C3 | H6 | 125.1° | 121.0° |
| C50 | C4 | C3 | O7 | 73.7° | 118.3° |
| C50 | C4 | C3 | N1 | 106.8° | 61.7° |
| C4 | C50 | C49 | H55 | 159.2° | 153.5° |
| C4 | C50 | H57 | H58 | 123.9° | 123.5° |
| C56 | C55 | C54 | C59 | 158.9° | 48.5° |
| C56 | C55 | C54 | C53 | 22.7° | 131.5° |
| C55 | C56 | C57 | H61 | 179.8° | 84.8° |
| C55 | C56 | C57 | H62 | 60.2° | 155.2° |
| C55 | C56 | C57 | H63 | 59.8° | 35.2° |
| C54 | C55 | C56 | C57 | 1.1° | 0.0° |
| C55 | C54 | C59 | C53 | 178.4° | 180.0° |
| C55 | C54 | C59 | C60 | 178.4° | 179.8° |
| C55 | C54 | C53 | C52 | 178.5° | 180.0° |
| C55 | C54 | C53 | H60 | 1.5° | 0.0° |
| C55 | C54 | C59 | H65 | 1.6° | 0.1° |
| C56 | C57 | H61 | H62 | 120.0° | 120.0° |
| C56 | C57 | H61 | H63 | 120.0° | 120.0° |
| C56 | C57 | H62 | H63 | 120.0° | 120.0° |
| C54 | C59 | C60 | H65 | 180.0° | 179.8° |
| C54 | C59 | C60 | C51 | 0.0° | 0.5° |
| C59 | C54 | C53 | C52 | 0.1° | 0.0° |
| C59 | C54 | C53 | H60 | 180.0° | 180.0° |
| C54 | C59 | C60 | H66 | 180.0° | 179.9° |
| C60 | C59 | C54 | C53 | 0.0° | 0.3° |
| C59 | C60 | C51 | H66 | 180.0° | 179.6° |
| C59 | C60 | C51 | C52 | 0.1° | 0.5° |
| C59 | C60 | C51 | C2 | 179.6° | 179.7° |
| C54 | C53 | C52 | H60 | 180.0° | 180.0° |
| C54 | C53 | C52 | C51 | 0.1° | 0.0° |
| C54 | C53 | C52 | H59 | 179.9° | 180.0° |
| C53 | C54 | C59 | H65 | 180.0° | 179.9° |
| N2 | C4 | C3 | H6 | 124.3° | 121.0° |
| N2 | C4 | C3 | O7 | 36.9° | 0.3° |
| C4 | N2 | C5 | C6 | 178.0° | 174.9° |
| N2 | C4 | C3 | N1 | 142.6° | 179.7° |
| C4 | N2 | C5 | O5 | 2.9° | 5.0° |
| C4 | N2 | C48 | H53 | 117.5° | 143.0° |
| C4 | N2 | C48 | H54 | 120.6° | 94.8° |
| N2 | C4 | C50 | H57 | 154.8° | 96.2° |
| N2 | C4 | C50 | H58 | 82.5° | 140.4° |
| C5 | N2 | C4 | C3 | 69.8° | 61.6° |
| N2 | C5 | C6 | O5 | 179.2° | 180.0° |
| N2 | C5 | C6 | C45 | 106.6° | 145.9° |
| N2 | C5 | C6 | N3 | 129.9° | 94.2° |
| C5 | N2 | C4 | H6 | 54.0° | 59.4° |
| N2 | C5 | C6 | H7 | 10.8° | 25.8° |
| C5 | N2 | C48 | H53 | 88.2° | 37.1° |
| C5 | N2 | C48 | H54 | 33.7° | 85.1° |
| C4 | C3 | O7 | N1 | 179.4° | 180.0° |
| C4 | C3 | N1 | C2 | 162.1° | 180.0° |
| C4 | C3 | N1 | H5 | 17.9° | 0.0° |
| C3 | C4 | C50 | H57 | 93.5° | 23.3° |
| C3 | C4 | C50 | H58 | 29.3° | 100.1° |
| C60 | C51 | C52 | C53 | 0.1° | 0.2° |
| C60 | C51 | C52 | C2 | 179.6° | 179.8° |
| C60 | C51 | C2 | N1 | 0.3° | 40.2° |
| C60 | C51 | C2 | C1 | 133.2° | 79.8° |
| C60 | C51 | C2 | H4 | 114.4° | 160.2° |
| C60 | C51 | C52 | H59 | 179.9° | 179.8° |
| C51 | C60 | C59 | H65 | 180.0° | 179.7° |
| C47 | C45 | C6 | C5 | 68.6° | 174.4° |
| C47 | C45 | C6 | C46 | 121.5° | 120.0° |
| C47 | C45 | C6 | H46 | 118.9° | 120.0° |
| C47 | C45 | C6 | N3 | 171.3° | 54.5° |
| C47 | C45 | C46 | H46 | 117.1° | 120.0° |
| C47 | C45 | C6 | H7 | 49.0° | 65.5° |
| C47 | C45 | C46 | H47 | 180.0° | 55.4° |
| C47 | C45 | C46 | H48 | 60.0° | 64.6° |
| C47 | C45 | C46 | H49 | 60.0° | 175.4° |
| C45 | C47 | H50 | H51 | 120.0° | 120.0° |
| C45 | C47 | H50 | H52 | 120.0° | 120.0° |
| C45 | C47 | H51 | H52 | 120.0° | 120.0° |
| N4 | N3 | C6 | C5 | 111.5° | 144.7° |
| N4 | N3 | C6 | C45 | 129.2° | 95.3° |
| N4 | N3 | C6 | C44 | 178.5° | 179.6° |
| N3 | N4 | N5 | C7 | 0.2° | 0.0° |
| N4 | N3 | C44 | C7 | 0.8° | 0.4° |
| N4 | N3 | C6 | H7 | 7.3° | 24.7° |
| N4 | N3 | C44 | H45 | 179.3° | 179.8° |
| N5 | N4 | N3 | C6 | 179.3° | 180.0° |
| N5 | N4 | N3 | C44 | 0.6° | 0.3° |
| N4 | N5 | C7 | C44 | 0.3° | 0.2° |
| N4 | N5 | C7 | C8 | 177.5° | 180.0° |
| O7 | C3 | N1 | C2 | 18.4° | 0.0° |
| O7 | C3 | N1 | H5 | 161.6° | 180.0° |
| O7 | C3 | C4 | H6 | 161.2° | 120.7° |
| C5 | C6 | C45 | N3 | 120.1° | 120.0° |
| C5 | C6 | C45 | H7 | 117.6° | 120.1° |
| C5 | C6 | N3 | H7 | 118.8° | 120.0° |
| C5 | C6 | C45 | C46 | 169.8° | 65.5° |
| C5 | C6 | N3 | C44 | 67.0° | 34.9° |
| C5 | C6 | C45 | H46 | 50.3° | 54.5° |
| C45 | C6 | N3 | H7 | 121.9° | 120.0° |
| C6 | C45 | C46 | H46 | 119.4° | 120.0° |
| C45 | C6 | C5 | O5 | 72.5° | 34.1° |
| C45 | C6 | N3 | C44 | 52.4° | 85.0° |
| C6 | C45 | C46 | H47 | 56.5° | 64.7° |
| C6 | C45 | C46 | H48 | 176.5° | 175.4° |
| C6 | C45 | C46 | H49 | 63.5° | 55.3° |
| C6 | C45 | C47 | H50 | 180.0° | 60.0° |
| C6 | C45 | C47 | H51 | 60.0° | 180.0° |
| C6 | C45 | C47 | H52 | 60.0° | 60.0° |
| N3 | C6 | C45 | C46 | 49.8° | 174.5° |
| N3 | C6 | C5 | O5 | 50.9° | 85.9° |
| C6 | N3 | C44 | C7 | 179.4° | 179.9° |
| C6 | N3 | C44 | H45 | 0.7° | 0.1° |
| N3 | C6 | C45 | H46 | 69.7° | 65.5° |
| C3 | N1 | C2 | C51 | 85.0° | 155.0° |
| C3 | N1 | C2 | H5 | 180.0° | 180.0° |
| C3 | N1 | C2 | C1 | 145.4° | 85.1° |
| C3 | N1 | C2 | H4 | 29.4° | 35.0° |
| N1 | C3 | C4 | H6 | 18.3° | 59.3° |
| C53 | C52 | C51 | H59 | 180.0° | 180.0° |
| C53 | C52 | C51 | C2 | 179.5° | 179.9° |
| C46 | C45 | C6 | H7 | 72.5° | 54.6° |
| C45 | C46 | H47 | H48 | 120.0° | 120.0° |
| C45 | C46 | H47 | H49 | 120.0° | 120.0° |
| C45 | C46 | H48 | H49 | 120.0° | 120.1° |
| C46 | C45 | C47 | H50 | 56.0° | 180.0° |
| C46 | C45 | C47 | H51 | 176.0° | 59.9° |
| C46 | C45 | C47 | H52 | 64.0° | 60.0° |
| O5 | C5 | C6 | H7 | 170.0° | 154.2° |
| N3 | C44 | C7 | N5 | 0.6° | 0.4° |
| N3 | C44 | C7 | H45 | 180.0° | 179.8° |
| N3 | C44 | C7 | C8 | 178.0° | 179.8° |
| C44 | N3 | C6 | H7 | 174.2° | 154.9° |
| N5 | C7 | C44 | C8 | 177.4° | 179.8° |
| N5 | C7 | C8 | C9 | 21.2° | 0.0° |
| N5 | C7 | C8 | C43 | 161.9° | 179.7° |
| N5 | C7 | C44 | H45 | 179.4° | 179.8° |
| C52 | C51 | C2 | N1 | 179.9° | 140.0° |
| C52 | C51 | C2 | C1 | 47.2° | 100.1° |
| C52 | C51 | C2 | H4 | 65.2° | 20.0° |
| C51 | C52 | C53 | H60 | 179.9° | 180.0° |
| C52 | C51 | C60 | H66 | 179.9° | 179.9° |
| C51 | C2 | N1 | C1 | 129.6° | 119.9° |
| C51 | C2 | N1 | H4 | 114.4° | 120.0° |
| C51 | C2 | C1 | H4 | 112.6° | 120.0° |
| C51 | C2 | C1 | O1 | 122.1° | 55.0° |
| C51 | C2 | C1 | H2 | 1.5° | 175.1° |
| C51 | C2 | C1 | H3 | 117.4° | 65.0° |
| C51 | C2 | N1 | H5 | 95.0° | 25.0° |
| C2 | C51 | C52 | H59 | 0.5° | 0.0° |
| C2 | C51 | C60 | H66 | 0.5° | 0.1° |
| N1 | C2 | C1 | H4 | 116.4° | 120.1° |
| N1 | C2 | C1 | O1 | 9.0° | 65.0° |
| N1 | C2 | C1 | H2 | 129.5° | 55.1° |
| N1 | C2 | C1 | H3 | 111.6° | 175.0° |
| C2 | C1 | O1 | H2 | 120.6° | 120.0° |
| C2 | C1 | O1 | H3 | 120.6° | 120.1° |
| C2 | C1 | O1 | H1 | 180.0° | 179.9° |
| C2 | C1 | H2 | H3 | 118.3° | 120.0° |
| C1 | C2 | N1 | H5 | 34.7° | 94.9° |
| C44 | C7 | C8 | C9 | 155.7° | 179.7° |
| C44 | C7 | C8 | C43 | 21.2° | 0.0° |
| C7 | C8 | C9 | C43 | 176.9° | 179.7° |
| C7 | C8 | C9 | C10 | 177.5° | 179.9° |
| C7 | C8 | C43 | C42 | 176.7° | 179.8° |
| C7 | C8 | C9 | H8 | 2.5° | 0.0° |
| C7 | C8 | C43 | H44 | 3.3° | 0.1° |
| C8 | C7 | C44 | H45 | 2.0° | 0.0° |
| O1 | C1 | H2 | H3 | 118.2° | 120.0° |
| O1 | C1 | C2 | H4 | 125.3° | 175.0° |
| C8 | C9 | C10 | H8 | 180.0° | 179.9° |
| C9 | C8 | C43 | C42 | 0.3° | 0.5° |
| C8 | C9 | C10 | C11 | 1.1° | 0.1° |
| C8 | C9 | C10 | H9 | 178.9° | 180.0° |
| C9 | C8 | C43 | H44 | 179.7° | 179.8° |
| C43 | C8 | C9 | C10 | 0.6° | 0.2° |
| C8 | C43 | C42 | H44 | 180.0° | 179.7° |
| C8 | C43 | C42 | C11 | 0.6° | 0.4° |
| C43 | C8 | C9 | H8 | 179.4° | 179.7° |
| C8 | C43 | C42 | H43 | 179.4° | 179.7° |
| C9 | C10 | C11 | H9 | 180.0° | 179.9° |
| C9 | C10 | C11 | C42 | 0.8° | 0.1° |
| C9 | C10 | C11 | C12 | 179.8° | 180.0° |
| C43 | C42 | C11 | C10 | 0.1° | 0.1° |
| C43 | C42 | C11 | H43 | 180.0° | 179.8° |
| C43 | C42 | C11 | C12 | 179.3° | 179.8° |
| C10 | C11 | C42 | C12 | 179.4° | 179.9° |
| C10 | C11 | C12 | O2 | 140.4° | 84.7° |
| C11 | C10 | C9 | H8 | 178.9° | 180.0° |
| C10 | C11 | C12 | H10 | 99.7° | 155.3° |
| C10 | C11 | C12 | H11 | 20.4° | 35.3° |
| C10 | C11 | C42 | H43 | 179.9° | 180.0° |
| C42 | C11 | C12 | O2 | 40.2° | 95.2° |
| C42 | C11 | C10 | H9 | 179.2° | 180.0° |
| C42 | C11 | C12 | H10 | 79.7° | 24.8° |
| C42 | C11 | C12 | H11 | 160.2° | 144.8° |
| C11 | C42 | C43 | H44 | 179.4° | 179.8° |
| C11 | C12 | O2 | H10 | 119.9° | 120.0° |
| C11 | C12 | O2 | H11 | 119.9° | 120.0° |
| C11 | C12 | O2 | C13 | 159.4° | 174.8° |
| C12 | C11 | C10 | H9 | 0.2° | 0.1° |
| C11 | C12 | H10 | H11 | 120.2° | 120.0° |
| C12 | C11 | C42 | H43 | 0.7° | 0.1° |
| C41 | C40 | O4 | H39 | 120.4° | 120.1° |
| C41 | C40 | O4 | H40 | 120.5° | 120.0° |
| C40 | C41 | C37 | H41 | 121.2° | 119.9° |
| C40 | C41 | C37 | H42 | 121.2° | 119.9° |
| C41 | C40 | O4 | C39 | 58.3° | 61.2° |
| C40 | C41 | C37 | C38 | 16.5° | 57.0° |
| C40 | C41 | C37 | O3 | 131.9° | 176.8° |
| C40 | C41 | C37 | H34 | 108.7° | 62.9° |
| C41 | C40 | H39 | H40 | 118.7° | 119.9° |
| C40 | C41 | H41 | H42 | 116.2° | 120.2° |
| O4 | C40 | C41 | C37 | 30.9° | 57.6° |
| C40 | O4 | C39 | C38 | 71.2° | 61.1° |
| C40 | O4 | C39 | H37 | 168.7° | 58.9° |
| C40 | O4 | C39 | H38 | 48.9° | 178.9° |
| O4 | C40 | H39 | H40 | 118.6° | 120.0° |
| O4 | C40 | C41 | H41 | 152.1° | 62.2° |
| O4 | C40 | C41 | H42 | 90.3° | 177.5° |
| N6 | N7 | C20 | H17 | 180.0° | 179.0° |
| N7 | N6 | C22 | C21 | 0.0° | 0.6° |
| N6 | N7 | C20 | C21 | 0.2° | 0.9° |
| N6 | N7 | C20 | C19 | 179.8° | 179.8° |
| N7 | N6 | C22 | H16 | 180.0° | 179.4° |
| C22 | N6 | N7 | C20 | 0.1° | 1.0° |
| N6 | C22 | C21 | H16 | 180.0° | 180.0° |
| N6 | C22 | C21 | C20 | 0.1° | 0.0° |
| N6 | C22 | C21 | C15 | 179.7° | 179.3° |
| C22 | N6 | N7 | H17 | 179.9° | 180.0° |
| C41 | C37 | C38 | C39 | 27.3° | 57.0° |
| C41 | C37 | C38 | O3 | 114.3° | 119.9° |
| C41 | C37 | C38 | H34 | 125.1° | 119.9° |
| C41 | C37 | O3 | H34 | 118.3° | 120.3° |
| C41 | C37 | O3 | C30 | 149.5° | 86.3° |
| C41 | C37 | C38 | H35 | 93.2° | 176.9° |
| C41 | C37 | C38 | H36 | 147.8° | 63.0° |
| C37 | C41 | C40 | H39 | 151.3° | 62.4° |
| C37 | C41 | C40 | H40 | 89.6° | 177.6° |
| C37 | C41 | H41 | H42 | 116.2° | 120.1° |
| O4 | C39 | C38 | H37 | 120.1° | 120.0° |
| O4 | C39 | C38 | H38 | 120.1° | 120.0° |
| O4 | C39 | C38 | C37 | 54.0° | 57.6° |
| O4 | C39 | C38 | H35 | 66.4° | 177.5° |
| O4 | C39 | C38 | H36 | 174.5° | 62.3° |
| O4 | C39 | H37 | H38 | 119.9° | 120.0° |
| C39 | O4 | C40 | H39 | 178.7° | 58.9° |
| C39 | O4 | C40 | H40 | 62.2° | 178.9° |
| N7 | C20 | C21 | C22 | 0.2° | 0.6° |
| N7 | C20 | C21 | C19 | 179.6° | 179.4° |
| N7 | C20 | C21 | C15 | 179.8° | 180.0° |
| N7 | C20 | C19 | C18 | 179.9° | 179.5° |
| N7 | C20 | C19 | H15 | 0.1° | 0.5° |
| C12 | O2 | C13 | C29 | 71.1° | 84.5° |
| C12 | O2 | C13 | C14 | 109.7° | 95.7° |
| O2 | C12 | H10 | H11 | 120.2° | 120.0° |
| C39 | C38 | C37 | H35 | 120.5° | 119.9° |
| C39 | C38 | C37 | H36 | 120.5° | 119.9° |
| C39 | C38 | C37 | O3 | 141.6° | 176.8° |
| C39 | C38 | C37 | H34 | 97.9° | 63.0° |
| C39 | C38 | H35 | H36 | 118.5° | 120.2° |
| C38 | C39 | H37 | H38 | 119.8° | 120.0° |
| C22 | C21 | C20 | C15 | 179.7° | 179.4° |
| C22 | C21 | C20 | C19 | 179.8° | 180.0° |
| C22 | C21 | C15 | C14 | 0.9° | 0.5° |
| C22 | C21 | C15 | C16 | 179.6° | 179.8° |
| C38 | C37 | O3 | H34 | 119.7° | 120.2° |
| C38 | C37 | O3 | C30 | 88.5° | 154.1° |
| C37 | C38 | H35 | H36 | 118.5° | 120.1° |
| C37 | C38 | C39 | H37 | 174.1° | 62.4° |
| C37 | C38 | C39 | H38 | 66.0° | 177.6° |
| C38 | C37 | C41 | H41 | 137.7° | 62.9° |
| C38 | C37 | C41 | H42 | 104.7° | 176.9° |
| C37 | O3 | C30 | N8 | 2.6° | 4.4° |
| C37 | O3 | C30 | N9 | 177.4° | 175.7° |
| O3 | C37 | C38 | H35 | 21.1° | 63.2° |
| O3 | C37 | C38 | H36 | 97.9° | 56.9° |
| O3 | C37 | C41 | H41 | 106.8° | 56.9° |
| O3 | C37 | C41 | H42 | 10.7° | 63.3° |
| C21 | C20 | C19 | C18 | 0.5° | 0.3° |
| C20 | C21 | C15 | C14 | 179.6° | 179.7° |
| C20 | C21 | C15 | C16 | 0.1° | 0.6° |
| C21 | C20 | C19 | H15 | 179.4° | 179.7° |
| C20 | C21 | C22 | H16 | 179.9° | 180.0° |
| C21 | C20 | N7 | H17 | 179.8° | 179.9° |
| C19 | C20 | C21 | C15 | 0.5° | 0.6° |
| C20 | C19 | C18 | H15 | 180.0° | 180.0° |
| C20 | C19 | C18 | C16 | 0.1° | 0.0° |
| C20 | C19 | C18 | F1 | 179.7° | 180.0° |
| C19 | C20 | N7 | H17 | 0.2° | 0.8° |
| O2 | C13 | C29 | N8 | 0.4° | 0.1° |
| O2 | C13 | C29 | C14 | 179.2° | 179.8° |
| O2 | C13 | C14 | C15 | 2.1° | 0.1° |
| O2 | C13 | C29 | C28 | 179.2° | 179.7° |
| O2 | C13 | C14 | C23 | 179.8° | 180.0° |
| C13 | O2 | C12 | H10 | 39.5° | 65.2° |
| C13 | O2 | C12 | H11 | 80.7° | 54.8° |
| C21 | C15 | C14 | C13 | 76.1° | 90.4° |
| C21 | C15 | C14 | C16 | 179.4° | 179.7° |
| C21 | C15 | C16 | C18 | 0.3° | 0.3° |
| C21 | C15 | C14 | C23 | 106.2° | 89.7° |
| C21 | C15 | C16 | C17 | 179.8° | 179.7° |
| C15 | C21 | C22 | H16 | 0.4° | 0.7° |
| C19 | C18 | C16 | C15 | 0.3° | 0.0° |
| C19 | C18 | C16 | F1 | 179.6° | 180.0° |
| C19 | C18 | C16 | C17 | 179.7° | 180.0° |
| O3 | C30 | N8 | N9 | 180.0° | 179.9° |
| O3 | C30 | N8 | C29 | 179.7° | 179.9° |
| O3 | C30 | N9 | C31 | 180.0° | 179.3° |
| C30 | O3 | C37 | H34 | 31.2° | 33.9° |
| C30 | N8 | C29 | C13 | 179.4° | 180.0° |
| C30 | N8 | C29 | C28 | 0.7° | 0.2° |
| N8 | C30 | N9 | C31 | 0.1° | 0.7° |
| N8 | C29 | C13 | C28 | 178.8° | 179.9° |
| N8 | C29 | C13 | C14 | 178.8° | 179.7° |
| C29 | N8 | C30 | N9 | 0.2° | 0.1° |
| N8 | C29 | C28 | C31 | 0.7° | 0.1° |
| N8 | C29 | C28 | C27 | 179.4° | 179.6° |
| C29 | C13 | C14 | C15 | 177.1° | 179.7° |
| C29 | C13 | C14 | C23 | 0.6° | 0.2° |
| C13 | C29 | C28 | C31 | 179.5° | 179.8° |
| C13 | C29 | C28 | C27 | 0.6° | 0.5° |
| C13 | C14 | C15 | C23 | 177.7° | 179.9° |
| C13 | C14 | C15 | C16 | 104.5° | 90.0° |
| C14 | C13 | C29 | C28 | 0.0° | 0.4° |
| C13 | C14 | C23 | C27 | 0.5° | 0.0° |
| C13 | C14 | C23 | C24 | 179.2° | 179.9° |
| C30 | N9 | C31 | C28 | 0.1° | 0.9° |
| C30 | N9 | C31 | N10 | 180.0° | 180.0° |
| C14 | C15 | C16 | C18 | 179.2° | 180.0° |
| C14 | C15 | C16 | C17 | 0.8° | 0.0° |
| C15 | C14 | C23 | C27 | 177.2° | 179.9° |
| C15 | C14 | C23 | C24 | 3.1° | 0.0° |
| C15 | C16 | C18 | C17 | 180.0° | 180.0° |
| C15 | C16 | C18 | F1 | 179.3° | 180.0° |
| C16 | C15 | C14 | C23 | 73.2° | 89.9° |
| C15 | C16 | C17 | H12 | 90.0° | 90.0° |
| C15 | C16 | C17 | H13 | 150.0° | 150.0° |
| C15 | C16 | C17 | H14 | 30.0° | 30.0° |
| C29 | C28 | C31 | N9 | 0.4° | 0.6° |
| C29 | C28 | C31 | C27 | 179.8° | 179.7° |
| C29 | C28 | C27 | C23 | 0.7° | 0.3° |
| C29 | C28 | C31 | N10 | 179.6° | 179.7° |
| C29 | C28 | C27 | H23 | 179.3° | 179.8° |
| C18 | C16 | C17 | H12 | 90.0° | 90.0° |
| C18 | C16 | C17 | H13 | 30.0° | 30.0° |
| C18 | C16 | C17 | H14 | 150.0° | 150.1° |
| C16 | C18 | C19 | H15 | 179.9° | 180.0° |
| F1 | C18 | C16 | C17 | 0.7° | 0.0° |
| F1 | C18 | C19 | H15 | 0.3° | 0.0° |
| C14 | C23 | C27 | C28 | 0.1° | 0.1° |
| C14 | C23 | C27 | C24 | 179.7° | 179.9° |
| C14 | C23 | C24 | C26 | 180.0° | 120.0° |
| C14 | C23 | C24 | C25 | 109.0° | 171.3° |
| C14 | C23 | C24 | H18 | 33.4° | 25.7° |
| C14 | C23 | C27 | H23 | 179.9° | 180.0° |
| C16 | C17 | H12 | H13 | 120.0° | 120.0° |
| C16 | C17 | H12 | H14 | 120.0° | 119.9° |
| C16 | C17 | H13 | H14 | 120.0° | 120.0° |
| N9 | C31 | C28 | N10 | 180.0° | 179.1° |
| N9 | C31 | C28 | C27 | 179.7° | 179.1° |
| N9 | C31 | N10 | C35 | 0.2° | 98.8° |
| N9 | C31 | N10 | C32 | 179.7° | 18.8° |
| C31 | C28 | C27 | C23 | 179.5° | 180.0° |
| C28 | C31 | N10 | C35 | 179.8° | 82.1° |
| C28 | C31 | N10 | C32 | 0.3° | 160.2° |
| C31 | C28 | C27 | H23 | 0.5° | 0.1° |
| C28 | C27 | C23 | H23 | 180.0° | 179.9° |
| C28 | C27 | C23 | C24 | 179.8° | 180.0° |
| C27 | C28 | C31 | N10 | 0.2° | 0.0° |
| C27 | C23 | C24 | C26 | 0.3° | 59.9° |
| C27 | C23 | C24 | C25 | 71.3° | 8.7° |
| C27 | C23 | C24 | H18 | 146.3° | 154.4° |
| C23 | C24 | C26 | C25 | 108.1° | 107.5° |
| C23 | C24 | C26 | H18 | 146.7° | 145.0° |
| C23 | C24 | C25 | H18 | 142.5° | 145.0° |
| C23 | C24 | C25 | H19 | 2.7° | 0.1° |
| C23 | C24 | C25 | H20 | 138.3° | 145.0° |
| C23 | C24 | C26 | H21 | 142.4° | 145.1° |
| C23 | C24 | C26 | H22 | 1.4° | 0.1° |
| C24 | C23 | C27 | H23 | 0.2° | 0.1° |
| C31 | N10 | C35 | C34 | 102.0° | 53.7° |
| C31 | N10 | C35 | C32 | 179.9° | 120.6° |
| C31 | N10 | C35 | C36 | 154.4° | 156.7° |
| C31 | N10 | C32 | C33 | 169.3° | 122.5° |
| C31 | N10 | C32 | H24 | 72.8° | 118.6° |
| C31 | N10 | C32 | H25 | 51.4° | 3.6° |
| C31 | N10 | C35 | H31 | 29.6° | 75.5° |
| C26 | C24 | C25 | H18 | 105.2° | 107.5° |
| C24 | C26 | C25 | H21 | 109.5° | 107.5° |
| C24 | C26 | C25 | H22 | 109.5° | 107.5° |
| C26 | C24 | C25 | H19 | 109.5° | 107.4° |
| C26 | C24 | C25 | H20 | 109.5° | 107.5° |
| C24 | C26 | H21 | H22 | 144.6° | 145.7° |
| C24 | C25 | H19 | H20 | 144.7° | 145.8° |
| C35 | C34 | N11 | H29 | 118.4° | 118.8° |
| C35 | C34 | N11 | H30 | 118.5° | 118.9° |
| C34 | C35 | N10 | C36 | 103.6° | 103.0° |
| C34 | C35 | N10 | H31 | 131.5° | 129.1° |
| C34 | C35 | N10 | C32 | 77.9° | 66.9° |
| C34 | C35 | C36 | H31 | 124.9° | 126.3° |
| C35 | C34 | N11 | C33 | 10.2° | 1.9° |
| C34 | C35 | C36 | C33 | 60.0° | 52.0° |
| C35 | C34 | N11 | H27 | 109.5° | 122.6° |
| C35 | C34 | H29 | H30 | 124.4° | 122.2° |
| C34 | C35 | C36 | H32 | 57.4° | 168.4° |
| C34 | C35 | C36 | H33 | 177.3° | 64.2° |
| N11 | C34 | C35 | N10 | 59.3° | 71.2° |
| N11 | C34 | C35 | C36 | 43.9° | 32.8° |
| C34 | N11 | C33 | H27 | 119.7° | 120.6° |
| C34 | N11 | C33 | C32 | 78.7° | 66.9° |
| C34 | N11 | C33 | C36 | 27.0° | 36.1° |
| C34 | N11 | C33 | H26 | 151.1° | 163.5° |
| N11 | C34 | H29 | H30 | 124.4° | 122.2° |
| N11 | C34 | C35 | H31 | 168.7° | 159.8° |
| N10 | C35 | C36 | H31 | 125.6° | 127.1° |
| C35 | N10 | C32 | C33 | 10.5° | 1.9° |
| N10 | C35 | C36 | C33 | 49.6° | 54.5° |
| C35 | N10 | C32 | H24 | 107.3° | 120.8° |
| C35 | N10 | C32 | H25 | 128.4° | 117.0° |
| N10 | C35 | C34 | H29 | 59.2° | 170.0° |
| N10 | C35 | C34 | H30 | 177.7° | 47.7° |
| N10 | C35 | C36 | H32 | 166.9° | 61.9° |
| N10 | C35 | C36 | H33 | 67.7° | 170.8° |
| C32 | N10 | C35 | C36 | 25.7° | 36.1° |
| N10 | C32 | C33 | N11 | 61.9° | 71.2° |
| N10 | C32 | C33 | H24 | 117.9° | 118.9° |
| N10 | C32 | C33 | H25 | 117.9° | 118.9° |
| N10 | C32 | C33 | C36 | 43.3° | 32.9° |
| N10 | C32 | H24 | H25 | 125.9° | 122.2° |
| N10 | C32 | C33 | H26 | 167.7° | 158.9° |
| C32 | N10 | C35 | H31 | 150.6° | 164.0° |
| C35 | C36 | C33 | N11 | 52.0° | 54.4° |
| C35 | C36 | C33 | C32 | 59.2° | 52.1° |
| C35 | C36 | C33 | H32 | 117.3° | 116.3° |
| C35 | C36 | C33 | H33 | 117.3° | 116.3° |
| C35 | C36 | C33 | H26 | 176.4° | 177.9° |
| C36 | C35 | C34 | H29 | 162.3° | 86.0° |
| C36 | C35 | C34 | H30 | 74.5° | 151.7° |
| C35 | C36 | H32 | H33 | 127.4° | 127.5° |
| C26 | C25 | H19 | H20 | 144.7° | 145.7° |
| C25 | C26 | H21 | H22 | 144.6° | 145.7° |
| N11 | C33 | C32 | C36 | 105.2° | 104.0° |
| N11 | C33 | C32 | H26 | 130.4° | 130.0° |
| N11 | C33 | C36 | H26 | 124.4° | 127.6° |
| N11 | C33 | C32 | H24 | 179.8° | 169.9° |
| N11 | C33 | C32 | H25 | 56.0° | 47.8° |
| C33 | N11 | C34 | H29 | 128.6° | 120.7° |
| C33 | N11 | C34 | H30 | 108.3° | 117.0° |
| N11 | C33 | C36 | H32 | 65.2° | 170.8° |
| N11 | C33 | C36 | H33 | 169.4° | 61.8° |
| C32 | C33 | C36 | H26 | 124.4° | 125.8° |
| C33 | C32 | H24 | H25 | 125.9° | 122.1° |
| C32 | C33 | N11 | H27 | 40.9° | 53.7° |
| C32 | C33 | C36 | H32 | 176.5° | 64.2° |
| C32 | C33 | C36 | H33 | 58.1° | 168.4° |
| C36 | C33 | C32 | H24 | 74.6° | 86.0° |
| C36 | C33 | C32 | H25 | 161.2° | 151.8° |
| C36 | C33 | N11 | H27 | 146.7° | 156.7° |
| C33 | C36 | C35 | H31 | 175.2° | 178.4° |
| C33 | C36 | H32 | H33 | 127.4° | 127.6° |
| H1 | O1 | C1 | H2 | 59.4° | 59.9° |
| H1 | O1 | C1 | H3 | 59.4° | 60.0° |
| H2 | C1 | C2 | H4 | 114.1° | 65.0° |
| H3 | C1 | C2 | H4 | 4.7° | 54.9° |
| H4 | C2 | N1 | H5 | 150.6° | 145.0° |
| H6 | C4 | C50 | H57 | 31.7° | 144.2° |
| H6 | C4 | C50 | H58 | 154.5° | 20.8° |
| H7 | C6 | C45 | H46 | 167.9° | 174.5° |
| H8 | C9 | C10 | H9 | 1.1° | 0.1° |
| H12 | C17 | H13 | H14 | 120.0° | 120.0° |
| H18 | C24 | C25 | H19 | 145.2° | 145.0° |
| H18 | C24 | C25 | H20 | 4.3° | 0.0° |
| H18 | C24 | C26 | H21 | 4.3° | 0.0° |
| H18 | C24 | C26 | H22 | 145.3° | 145.0° |
| H19 | C25 | C26 | H21 | 141.0° | 145.0° |
| H19 | C25 | C26 | H22 | 0.0° | 0.0° |
| H20 | C25 | C26 | H21 | 0.0° | 0.1° |
| H20 | C25 | C26 | H22 | 141.0° | 145.0° |
| H24 | C32 | C33 | H26 | 49.8° | 40.0° |
| H25 | C32 | C33 | H26 | 74.4° | 82.2° |
| H26 | C33 | N11 | H27 | 89.2° | 75.8° |
| H26 | C33 | C36 | H32 | 59.1° | 61.6° |
| H26 | C33 | C36 | H33 | 66.3° | 65.8° |
| H27 | N11 | C34 | H29 | 9.0° | 118.6° |
| H27 | N11 | C34 | H30 | 132.1° | 3.6° |
| H29 | C34 | C35 | H31 | 72.9° | 40.9° |
| H30 | C34 | C35 | H31 | 50.3° | 81.3° |
| H31 | C35 | C36 | H32 | 67.5° | 65.3° |
| H31 | C35 | C36 | H33 | 57.9° | 62.1° |
| H34 | C37 | C38 | H35 | 141.7° | 57.0° |
| H34 | C37 | C38 | H36 | 22.6° | 177.1° |
| H34 | C37 | C41 | H41 | 12.5° | 177.2° |
| H34 | C37 | C41 | H42 | 130.1° | 57.0° |
| H35 | C38 | C39 | H37 | 53.6° | 57.5° |
| H35 | C38 | C39 | H38 | 173.5° | 62.5° |
| H36 | C38 | C39 | H37 | 65.4° | 177.7° |
| H36 | C38 | C39 | H38 | 54.5° | 57.7° |
| H39 | C40 | C41 | H41 | 87.5° | 177.7° |
| H39 | C40 | C41 | H42 | 30.1° | 57.4° |
| H40 | C40 | C41 | H41 | 31.6° | 57.8° |
| H40 | C40 | C41 | H42 | 149.2° | 62.5° |
| H43 | C42 | C43 | H44 | 0.6° | 0.0° |
| H46 | C45 | C46 | H47 | 62.9° | 175.4° |
| H46 | C45 | C46 | H48 | 57.1° | 55.4° |
| H46 | C45 | C46 | H49 | 177.1° | 64.7° |
| H46 | C45 | C47 | H50 | 61.2° | 60.0° |
| H46 | C45 | C47 | H51 | 58.8° | 60.0° |
| H46 | C45 | C47 | H52 | 178.8° | 180.0° |
| H47 | C46 | H48 | H49 | 120.0° | 119.9° |
| H50 | C47 | H51 | H52 | 120.0° | 120.0° |
| H53 | C48 | C49 | H55 | 27.2° | 86.0° |
| H54 | C48 | C49 | H55 | 94.6° | 36.2° |
| H55 | C49 | O6 | H56 | 56.3° | 62.5° |
| H55 | C49 | C50 | H57 | 82.2° | 35.3° |
| H55 | C49 | C50 | H58 | 40.6° | 88.0° |
| H59 | C52 | C53 | H60 | 0.1° | 0.0° |
| H61 | C57 | H62 | H63 | 120.0° | 119.9° |
| H65 | C59 | C60 | H66 | 0.0° | 0.1° |
