3EO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C1 | O32 | sing | 1.43Å | 1.44Å | |
| C2 | C3 | sing | 1.54Å | 1.53Å | |
| C2 | N5 | sing | 1.47Å | 1.50Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C4 | C6 | sing | 1.51Å | 1.54Å | |
| C4 | N5 | sing | 1.47Å | 1.48Å | |
| C6 | N9 | sing | 1.37Å | 1.40Å | |
| C6 | O8 | doub | 1.21Å | 1.22Å | |
| C7 | N18 | sing | 1.37Å | 1.40Å | |
| C7 | O17 | doub | 1.22Å | 1.21Å | |
| C7 | N5 | sing | 1.34Å | 1.39Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C11 | N9 | sing | 1.48Å | 1.48Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C15 | C16 | doub | 1.32Å | 1.35Å | |
| C15 | C14 | sing | 1.51Å | 1.51Å | |
| C16 | C20 | sing | 1.51Å | 1.53Å | |
| C19 | C21 | sing | 1.53Å | 1.55Å | |
| C19 | C22 | sing | 1.50Å | 1.53Å | |
| C19 | C20 | sing | 1.53Å | 1.50Å | |
| C19 | N18 | sing | 1.48Å | 1.49Å | |
| C21 | C20 | sing | 1.53Å | 1.53Å | |
| O28 | S25 | doub | 1.42Å | 1.43Å | |
| C30 | C31 | sing | 1.53Å | 1.57Å | |
| C30 | C26 | sing | 1.53Å | 1.48Å | |
| C31 | C26 | sing | 1.53Å | 1.52Å | |
| C33 | C34 | doub | 1.41Å | 1.40Å | Aromatic |
| C33 | C35 | sing | 1.38Å | 1.39Å | Aromatic |
| C33 | O32 | sing | 1.36Å | 1.38Å | |
| C34 | C36 | sing | 1.42Å | 1.39Å | Aromatic |
| C34 | C39 | sing | 1.40Å | 1.39Å | Aromatic |
| C35 | C37 | doub | 1.40Å | 1.39Å | Aromatic |
| C36 | N38 | doub | 1.34Å | 1.38Å | Aromatic |
| C36 | C41 | sing | 1.41Å | 1.38Å | Aromatic |
| C37 | C43 | sing | 1.48Å | 1.46Å | |
| C37 | N38 | sing | 1.32Å | 1.39Å | Aromatic |
| C39 | C40 | doub | 1.36Å | 1.39Å | Aromatic |
| C40 | C42 | sing | 1.40Å | 1.38Å | Aromatic |
| S25 | O27 | doub | 1.42Å | 1.43Å | |
| S25 | C26 | sing | 1.81Å | 1.80Å | |
| S25 | N23 | sing | 1.66Å | 1.62Å | |
| C26 | C29 | sing | 1.53Å | 1.53Å | |
| N23 | C22 | sing | 1.35Å | 1.37Å | |
| C22 | O24 | doub | 1.21Å | 1.21Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| N9 | C10 | sing | 1.47Å | 1.47Å | |
| C43 | N45 | doub | 1.30Å | 1.35Å | Aromatic |
| C43 | S44 | sing | 1.76Å | 1.59Å | Aromatic |
| N45 | C47 | sing | 1.31Å | 1.36Å | Aromatic |
| C47 | C48 | sing | 1.51Å | 1.53Å | |
| C47 | C46 | doub | 1.34Å | 1.38Å | Aromatic |
| C48 | C50 | sing | 1.53Å | 1.53Å | |
| C48 | C49 | sing | 1.53Å | 1.54Å | |
| C46 | S44 | sing | 1.76Å | 1.59Å | Aromatic |
| C41 | C42 | doub | 1.38Å | 1.39Å | Aromatic |
| C42 | O51 | sing | 1.36Å | 1.37Å | |
| O51 | C52 | sing | 1.43Å | 1.42Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C21 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H14 | sing | 1.09Å | 1.10Å | |
| C30 | H15 | sing | 1.09Å | 1.10Å | |
| C30 | H16 | sing | 1.09Å | 1.10Å | |
| C31 | H17 | sing | 1.09Å | 1.10Å | |
| C31 | H18 | sing | 1.09Å | 1.10Å | |
| C35 | H19 | sing | 1.08Å | 1.08Å | |
| C39 | H20 | sing | 1.08Å | 1.08Å | |
| C40 | H21 | sing | 1.08Å | 1.08Å | |
| C29 | H22 | sing | 1.09Å | 1.10Å | |
| C29 | H23 | sing | 1.09Å | 1.10Å | |
| C29 | H24 | sing | 1.09Å | 1.10Å | |
| N23 | H25 | sing | 0.97Å | 1.00Å | |
| C20 | H26 | sing | 1.09Å | 1.10Å | |
| C14 | H27 | sing | 1.09Å | 1.10Å | |
| C14 | H28 | sing | 1.09Å | 1.10Å | |
| C13 | H29 | sing | 1.09Å | 1.10Å | |
| C13 | H30 | sing | 1.09Å | 1.10Å | |
| C10 | H31 | sing | 1.09Å | 1.10Å | |
| C10 | H32 | sing | 1.09Å | 1.10Å | |
| C10 | H33 | sing | 1.09Å | 1.10Å | |
| N18 | H34 | sing | 0.97Å | 1.00Å | |
| C48 | H38 | sing | 1.09Å | 1.10Å | |
| C50 | H39 | sing | 1.09Å | 1.10Å | |
| C50 | H40 | sing | 1.09Å | 1.10Å | |
| C50 | H41 | sing | 1.09Å | 1.10Å | |
| C49 | H42 | sing | 1.09Å | 1.10Å | |
| C49 | H43 | sing | 1.09Å | 1.10Å | |
| C49 | H44 | sing | 1.09Å | 1.10Å | |
| C46 | H45 | sing | 1.08Å | 1.08Å | |
| C41 | H47 | sing | 1.08Å | 1.08Å | |
| C52 | H48 | sing | 1.09Å | 1.10Å | |
| C52 | H49 | sing | 1.09Å | 1.10Å | |
| C52 | H50 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O32 | 110.7° | 109.5° |
| C1 | C2 | C3 | 112.4° | 113.4° |
| C1 | C2 | N5 | 117.6° | 113.4° |
| C2 | C1 | H1 | 109.2° | 109.5° |
| C2 | C1 | H2 | 109.2° | 109.4° |
| C1 | C2 | H3 | 110.7° | 112.7° |
| C1 | O32 | C33 | 126.8° | 117.0° |
| O32 | C1 | H1 | 109.2° | 109.5° |
| O32 | C1 | H2 | 109.2° | 109.5° |
| C3 | C2 | N5 | 93.0° | 88.7° |
| C2 | C3 | C4 | 83.7° | 88.7° |
| C3 | C2 | H3 | 110.8° | 113.3° |
| C2 | C3 | H4 | 115.4° | 113.3° |
| C2 | C3 | H5 | 115.5° | 113.4° |
| C2 | N5 | C4 | 86.4° | 93.9° |
| C2 | N5 | C7 | 115.9° | 135.4° |
| N5 | C2 | H3 | 111.3° | 113.3° |
| C3 | C4 | C6 | 112.2° | 113.8° |
| C3 | C4 | N5 | 94.4° | 88.7° |
| C4 | C3 | H4 | 115.5° | 113.4° |
| C4 | C3 | H5 | 115.4° | 113.3° |
| C3 | C4 | H6 | 110.9° | 114.1° |
| C6 | C4 | N5 | 116.4° | 112.2° |
| C4 | C6 | N9 | 125.2° | 118.4° |
| C4 | C6 | O8 | 116.2° | 120.8° |
| C6 | C4 | H6 | 110.5° | 113.0° |
| C4 | N5 | C7 | 119.3° | 130.7° |
| N5 | C4 | H6 | 111.5° | 112.8° |
| N9 | C6 | O8 | 118.6° | 120.8° |
| C6 | N9 | C11 | 123.5° | 115.7° |
| C6 | N9 | C10 | 124.7° | 122.1° |
| N18 | C7 | O17 | 118.4° | 119.7° |
| N18 | C7 | N5 | 126.9° | 120.6° |
| C7 | N18 | C19 | 118.4° | 112.7° |
| C7 | N18 | H34 | 120.8° | 123.7° |
| O17 | C7 | N5 | 114.7° | 119.7° |
| C12 | C11 | N9 | 114.9° | 108.8° |
| C11 | C12 | C13 | 112.6° | 109.9° |
| C12 | C11 | H7 | 108.1° | 109.6° |
| C12 | C11 | H8 | 108.1° | 109.6° |
| C11 | C12 | H9 | 108.7° | 109.4° |
| C11 | C12 | H10 | 108.7° | 109.4° |
| C11 | N9 | C10 | 111.8° | 122.1° |
| N9 | C11 | H7 | 108.1° | 109.6° |
| N9 | C11 | H8 | 108.1° | 109.6° |
| C12 | C13 | C14 | 109.0° | 109.5° |
| C13 | C12 | H9 | 108.7° | 109.3° |
| C13 | C12 | H10 | 108.7° | 109.4° |
| C12 | C13 | H29 | 109.6° | 109.5° |
| C12 | C13 | H30 | 109.6° | 109.4° |
| C16 | C15 | C14 | 124.5° | 119.4° |
| C15 | C16 | C20 | 125.5° | 118.8° |
| C16 | C15 | H11 | 117.7° | 119.9° |
| C15 | C16 | H12 | 117.3° | 120.4° |
| C15 | C14 | C13 | 111.8° | 109.9° |
| C14 | C15 | H11 | 117.7° | 120.6° |
| C15 | C14 | H27 | 108.9° | 109.4° |
| C15 | C14 | H28 | 108.9° | 109.4° |
| C16 | C20 | C19 | 129.7° | 116.6° |
| C16 | C20 | C21 | 124.6° | 119.2° |
| C20 | C16 | H12 | 117.3° | 120.8° |
| C16 | C20 | H26 | 110.6° | 115.1° |
| C21 | C19 | C22 | 117.8° | 118.0° |
| C21 | C19 | C20 | 60.1° | 59.9° |
| C21 | C19 | N18 | 118.5° | 118.6° |
| C19 | C21 | C20 | 58.2° | 60.2° |
| C19 | C21 | H13 | 120.3° | 117.6° |
| C19 | C21 | H14 | 120.3° | 117.5° |
| C22 | C19 | C20 | 116.2° | 118.1° |
| C22 | C19 | N18 | 116.1° | 115.5° |
| C19 | C22 | N23 | 120.4° | 120.0° |
| C19 | C22 | O24 | 120.6° | 120.0° |
| C20 | C19 | N18 | 116.3° | 115.3° |
| C19 | C20 | C21 | 61.6° | 60.0° |
| C19 | C20 | H26 | 111.1° | 117.7° |
| C19 | N18 | H34 | 120.8° | 123.7° |
| C20 | C21 | H13 | 120.3° | 117.5° |
| C20 | C21 | H14 | 120.3° | 117.4° |
| C21 | C20 | H26 | 110.7° | 117.2° |
| O28 | S25 | O27 | 110.1° | 121.1° |
| O28 | S25 | C26 | 109.0° | 110.5° |
| O28 | S25 | N23 | 109.6° | 104.3° |
| C31 | C30 | C26 | 59.7° | 60.0° |
| C30 | C31 | C26 | 57.3° | 60.0° |
| C31 | C30 | H15 | 120.1° | 117.5° |
| C31 | C30 | H16 | 120.1° | 117.5° |
| C30 | C31 | H17 | 120.5° | 117.5° |
| C30 | C31 | H18 | 120.4° | 117.5° |
| C30 | C26 | C31 | 63.0° | 60.0° |
| C30 | C26 | S25 | 120.3° | 117.5° |
| C30 | C26 | C29 | 121.4° | 117.5° |
| C26 | C30 | H15 | 120.1° | 117.5° |
| C26 | C30 | H16 | 120.0° | 117.5° |
| C31 | C26 | S25 | 112.7° | 117.5° |
| C31 | C26 | C29 | 112.7° | 117.5° |
| C26 | C31 | H17 | 120.5° | 117.5° |
| C26 | C31 | H18 | 120.5° | 117.5° |
| C34 | C33 | C35 | 118.6° | 118.1° |
| C34 | C33 | O32 | 119.7° | 120.9° |
| C33 | C34 | C36 | 120.3° | 119.1° |
| C33 | C34 | C39 | 121.0° | 121.1° |
| C35 | C33 | O32 | 121.7° | 121.0° |
| C33 | C35 | C37 | 120.6° | 119.7° |
| C33 | C35 | H19 | 119.7° | 120.2° |
| C36 | C34 | C39 | 118.6° | 119.9° |
| C34 | C36 | N38 | 120.4° | 120.1° |
| C34 | C36 | C41 | 120.3° | 119.1° |
| C34 | C39 | C40 | 121.2° | 119.8° |
| C34 | C39 | H20 | 119.4° | 120.1° |
| C35 | C37 | C43 | 120.5° | 119.3° |
| C35 | C37 | N38 | 120.5° | 121.5° |
| C37 | C35 | H19 | 119.7° | 120.1° |
| N38 | C36 | C41 | 119.3° | 120.8° |
| C36 | N38 | C37 | 119.6° | 121.6° |
| C36 | C41 | C42 | 120.6° | 119.6° |
| C36 | C41 | H47 | 119.7° | 120.1° |
| C43 | C37 | N38 | 119.0° | 119.3° |
| C37 | C43 | N45 | 127.8° | 125.5° |
| C37 | C43 | S44 | 122.2° | 125.5° |
| C39 | C40 | C42 | 119.8° | 120.8° |
| C40 | C39 | H20 | 119.4° | 120.1° |
| C39 | C40 | H21 | 120.1° | 119.6° |
| C40 | C42 | C41 | 119.5° | 120.8° |
| C40 | C42 | O51 | 119.7° | 119.6° |
| C42 | C40 | H21 | 120.1° | 119.6° |
| O27 | S25 | C26 | 110.1° | 110.5° |
| O27 | S25 | N23 | 107.7° | 104.3° |
| C26 | S25 | N23 | 110.5° | 104.4° |
| S25 | C26 | C29 | 114.5° | 115.6° |
| S25 | N23 | C22 | 116.3° | 120.0° |
| S25 | N23 | H25 | 121.9° | 120.0° |
| C26 | C29 | H22 | 109.5° | 109.4° |
| C26 | C29 | H23 | 109.5° | 109.5° |
| C26 | C29 | H24 | 109.5° | 109.5° |
| N23 | C22 | O24 | 119.0° | 120.0° |
| C22 | N23 | H25 | 121.8° | 120.0° |
| C13 | C14 | H27 | 108.9° | 109.3° |
| C13 | C14 | H28 | 108.9° | 109.4° |
| C14 | C13 | H29 | 109.6° | 109.5° |
| C14 | C13 | H30 | 109.6° | 109.5° |
| N9 | C10 | H31 | 109.5° | 109.5° |
| N9 | C10 | H32 | 109.5° | 109.5° |
| N9 | C10 | H33 | 109.5° | 109.4° |
| N45 | C43 | S44 | 110.0° | 109.1° |
| C43 | N45 | C47 | 111.4° | 117.1° |
| C43 | S44 | C46 | 97.8° | 89.8° |
| N45 | C47 | C48 | 123.1° | 122.1° |
| N45 | C47 | C46 | 113.3° | 115.8° |
| C48 | C47 | C46 | 122.4° | 122.1° |
| C47 | C48 | C50 | 113.4° | 109.5° |
| C47 | C48 | C49 | 113.3° | 109.5° |
| C47 | C48 | H38 | 106.3° | 109.5° |
| C47 | C46 | S44 | 107.5° | 108.2° |
| C47 | C46 | H45 | 126.3° | 125.9° |
| C50 | C48 | C49 | 110.7° | 109.5° |
| C50 | C48 | H38 | 106.3° | 109.4° |
| C48 | C50 | H39 | 109.5° | 109.4° |
| C48 | C50 | H40 | 109.5° | 109.5° |
| C48 | C50 | H41 | 109.5° | 109.5° |
| C49 | C48 | H38 | 106.2° | 109.4° |
| C48 | C49 | H42 | 109.5° | 109.5° |
| C48 | C49 | H43 | 109.5° | 109.5° |
| C48 | C49 | H44 | 109.4° | 109.5° |
| S44 | C46 | H45 | 126.3° | 125.9° |
| C41 | C42 | O51 | 120.8° | 119.6° |
| C42 | C41 | H47 | 119.7° | 120.2° |
| C42 | O51 | C52 | 124.8° | 117.0° |
| O51 | C52 | H48 | 109.5° | 109.5° |
| O51 | C52 | H49 | 109.5° | 109.5° |
| O51 | C52 | H50 | 109.4° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H4 | C3 | H5 | 109.5° | 112.7° |
| H7 | C11 | H8 | 109.5° | 109.6° |
| H9 | C12 | H10 | 109.5° | 109.3° |
| H13 | C21 | H14 | 109.4° | 115.5° |
| H15 | C30 | H16 | 109.4° | 115.5° |
| H17 | C31 | H18 | 109.4° | 115.5° |
| H22 | C29 | H23 | 109.4° | 109.5° |
| H22 | C29 | H24 | 109.5° | 109.5° |
| H23 | C29 | H24 | 109.5° | 109.4° |
| H27 | C14 | H28 | 109.5° | 109.3° |
| H29 | C13 | H30 | 109.4° | 109.4° |
| H31 | C10 | H32 | 109.5° | 109.5° |
| H31 | C10 | H33 | 109.5° | 109.5° |
| H32 | C10 | H33 | 109.4° | 109.5° |
| H39 | C50 | H40 | 109.4° | 109.5° |
| H39 | C50 | H41 | 109.5° | 109.4° |
| H40 | C50 | H41 | 109.5° | 109.5° |
| H42 | C49 | H43 | 109.5° | 109.4° |
| H42 | C49 | H44 | 109.5° | 109.5° |
| H43 | C49 | H44 | 109.5° | 109.5° |
| H48 | C52 | H49 | 109.4° | 109.5° |
| H48 | C52 | H50 | 109.5° | 109.5° |
| H49 | C52 | H50 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O32 | H1 | 120.2° | 120.0° |
| C2 | C1 | O32 | H2 | 120.2° | 120.0° |
| C1 | C2 | C3 | N5 | 121.5° | 115.0° |
| C1 | C2 | C3 | H3 | 124.4° | 130.1° |
| C1 | C2 | N5 | H3 | 129.2° | 130.1° |
| C1 | C2 | C3 | C4 | 133.3° | 113.7° |
| C1 | C2 | N5 | C4 | 129.2° | 113.6° |
| C1 | C2 | N5 | C7 | 109.8° | 68.5° |
| C2 | C1 | O32 | C33 | 161.7° | 180.0° |
| C2 | C1 | H1 | H2 | 119.5° | 120.0° |
| C1 | C2 | C3 | H4 | 18.0° | 1.3° |
| C1 | C2 | C3 | H5 | 111.5° | 131.3° |
| O32 | C1 | C2 | C3 | 81.2° | 35.5° |
| O32 | C1 | C2 | N5 | 172.6° | 63.6° |
| C1 | O32 | C33 | C34 | 172.0° | 180.0° |
| C1 | O32 | C33 | C35 | 7.7° | 0.2° |
| O32 | C1 | H1 | H2 | 119.4° | 120.0° |
| O32 | C1 | C2 | H3 | 43.2° | 165.9° |
| C3 | C2 | N5 | H3 | 113.6° | 114.9° |
| C2 | C3 | C4 | H4 | 115.2° | 114.9° |
| C2 | C3 | C4 | H5 | 115.3° | 115.0° |
| C2 | C3 | C4 | C6 | 108.9° | 115.1° |
| C3 | C2 | N5 | C4 | 12.1° | 1.4° |
| C3 | C2 | N5 | C7 | 133.0° | 176.5° |
| C3 | C2 | C1 | H1 | 38.9° | 155.5° |
| C3 | C2 | C1 | H2 | 158.6° | 84.5° |
| C2 | C3 | H4 | H5 | 132.4° | 130.4° |
| C2 | C3 | C4 | H6 | 127.0° | 113.2° |
| C2 | N5 | C4 | C6 | 105.3° | 116.6° |
| C2 | N5 | C4 | C7 | 117.7° | 178.0° |
| C2 | N5 | C7 | N18 | 20.9° | 19.0° |
| C2 | N5 | C7 | O17 | 156.4° | 161.0° |
| N5 | C2 | C1 | H1 | 67.2° | 56.4° |
| N5 | C2 | C1 | H2 | 52.5° | 176.4° |
| N5 | C2 | C3 | H4 | 103.5° | 116.3° |
| N5 | C2 | C3 | H5 | 127.0° | 113.7° |
| C2 | N5 | C4 | H6 | 126.7° | 114.4° |
| C3 | C4 | C6 | N5 | 107.2° | 98.8° |
| C3 | C4 | C6 | H6 | 124.4° | 132.2° |
| C3 | C4 | N5 | H6 | 114.5° | 115.7° |
| C3 | C4 | C6 | N9 | 124.6° | 178.2° |
| C3 | C4 | C6 | O8 | 55.8° | 1.8° |
| C3 | C4 | N5 | C7 | 129.9° | 176.7° |
| C4 | C3 | C2 | H3 | 102.3° | 116.2° |
| C4 | C3 | H4 | H5 | 132.3° | 130.4° |
| C6 | C4 | N5 | H6 | 128.0° | 129.0° |
| C4 | C6 | N9 | O8 | 179.6° | 180.0° |
| C6 | C4 | N5 | C7 | 12.5° | 61.4° |
| C4 | C6 | N9 | C11 | 179.4° | 169.9° |
| C4 | C6 | N9 | C10 | 0.6° | 10.1° |
| C6 | C4 | C3 | H4 | 135.9° | 130.0° |
| C6 | C4 | C3 | H5 | 6.4° | 0.1° |
| N5 | C4 | C6 | N9 | 128.2° | 79.3° |
| N5 | C4 | C6 | O8 | 51.4° | 100.7° |
| C4 | N5 | C7 | N18 | 122.0° | 158.2° |
| C4 | N5 | C7 | O17 | 55.4° | 21.8° |
| C4 | N5 | C2 | H3 | 101.6° | 116.3° |
| N5 | C4 | C3 | H4 | 103.3° | 116.3° |
| N5 | C4 | C3 | H5 | 127.2° | 113.7° |
| C6 | N9 | C11 | C12 | 112.7° | 152.0° |
| C6 | N9 | C11 | C10 | 178.9° | 179.9° |
| N9 | C6 | C4 | H6 | 0.2° | 49.6° |
| C6 | N9 | C11 | H7 | 8.1° | 32.2° |
| C6 | N9 | C11 | H8 | 126.5° | 88.2° |
| C6 | N9 | C10 | H31 | 180.0° | 6.1° |
| C6 | N9 | C10 | H32 | 60.0° | 126.1° |
| C6 | N9 | C10 | H33 | 60.0° | 113.8° |
| O8 | C6 | N9 | C11 | 1.1° | 10.1° |
| O8 | C6 | N9 | C10 | 179.8° | 169.9° |
| O8 | C6 | C4 | H6 | 179.8° | 130.4° |
| N18 | C7 | O17 | N5 | 177.6° | 179.9° |
| C7 | N18 | C19 | C21 | 138.8° | 170.8° |
| C7 | N18 | C19 | C22 | 72.2° | 40.6° |
| C7 | N18 | C19 | C20 | 70.1° | 102.8° |
| C7 | N18 | C19 | H34 | 180.0° | 180.0° |
| O17 | C7 | N18 | C19 | 0.5° | 7.3° |
| O17 | C7 | N18 | H34 | 179.5° | 172.7° |
| N5 | C7 | N18 | C19 | 176.8° | 172.7° |
| C7 | N5 | C2 | H3 | 19.4° | 61.6° |
| C7 | N5 | C4 | H6 | 115.5° | 67.6° |
| N5 | C7 | N18 | H34 | 3.2° | 7.3° |
| C12 | C11 | N9 | H7 | 120.8° | 119.8° |
| C12 | C11 | N9 | H8 | 120.8° | 119.8° |
| C11 | C12 | C13 | H9 | 120.5° | 120.1° |
| C11 | C12 | C13 | H10 | 120.5° | 120.2° |
| C11 | C12 | C13 | C14 | 71.3° | 93.6° |
| C12 | C11 | N9 | C10 | 68.4° | 28.0° |
| C12 | C11 | H7 | H8 | 117.5° | 120.3° |
| C11 | C12 | H9 | H10 | 118.5° | 119.8° |
| C11 | C12 | C13 | H29 | 48.7° | 146.4° |
| C11 | C12 | C13 | H30 | 168.8° | 26.4° |
| N9 | C11 | C12 | C13 | 57.0° | 81.4° |
| N9 | C11 | H7 | H8 | 117.5° | 120.4° |
| N9 | C11 | C12 | H9 | 63.5° | 38.6° |
| N9 | C11 | C12 | H10 | 177.4° | 158.4° |
| C11 | N9 | C10 | H31 | 1.2° | 173.8° |
| C11 | N9 | C10 | H32 | 121.2° | 53.8° |
| C11 | N9 | C10 | H33 | 118.9° | 66.2° |
| C12 | C13 | C14 | C15 | 162.1° | 136.2° |
| C12 | C13 | C14 | H29 | 119.9° | 120.0° |
| C12 | C13 | C14 | H30 | 120.0° | 120.0° |
| C13 | C12 | C11 | H7 | 63.8° | 38.4° |
| C13 | C12 | C11 | H8 | 177.7° | 158.7° |
| C13 | C12 | H9 | H10 | 118.6° | 119.8° |
| C12 | C13 | C14 | H27 | 77.5° | 16.2° |
| C12 | C13 | C14 | H28 | 41.8° | 103.5° |
| C12 | C13 | H29 | H30 | 120.2° | 120.0° |
| C16 | C15 | C14 | H11 | 180.0° | 179.6° |
| C15 | C16 | C20 | H12 | 180.0° | 179.7° |
| C15 | C16 | C20 | C19 | 128.7° | 75.7° |
| C15 | C16 | C20 | C21 | 151.5° | 144.5° |
| C16 | C15 | C14 | C13 | 105.8° | 114.6° |
| C15 | C16 | C20 | H26 | 15.7° | 68.4° |
| C16 | C15 | C14 | H27 | 14.5° | 125.4° |
| C16 | C15 | C14 | H28 | 133.8° | 5.6° |
| C14 | C15 | C16 | C20 | 0.5° | 0.4° |
| C15 | C14 | C13 | H27 | 120.3° | 120.1° |
| C15 | C14 | C13 | H28 | 120.3° | 120.2° |
| C14 | C15 | C16 | H12 | 179.5° | 179.4° |
| C15 | C14 | H27 | H28 | 119.0° | 119.8° |
| C15 | C14 | C13 | H29 | 77.9° | 16.2° |
| C15 | C14 | C13 | H30 | 42.2° | 103.8° |
| C16 | C20 | C21 | C19 | 120.6° | 105.7° |
| C16 | C20 | C19 | C22 | 4.5° | 2.0° |
| C16 | C20 | C19 | H26 | 144.2° | 143.1° |
| C16 | C20 | C19 | N18 | 137.8° | 140.4° |
| C16 | C20 | C21 | H26 | 135.8° | 146.5° |
| C20 | C16 | C15 | H11 | 179.4° | 180.0° |
| C16 | C20 | C21 | H13 | 130.4° | 146.7° |
| C16 | C20 | C21 | H14 | 11.6° | 1.8° |
| C21 | C19 | C22 | C20 | 68.4° | 68.9° |
| C21 | C19 | C22 | N18 | 149.2° | 148.7° |
| C21 | C19 | C20 | N18 | 109.2° | 109.7° |
| C19 | C21 | C20 | H13 | 109.0° | 107.6° |
| C19 | C21 | C20 | H14 | 109.0° | 107.5° |
| C21 | C19 | C22 | N23 | 144.9° | 81.8° |
| C21 | C19 | C22 | O24 | 33.0° | 98.2° |
| C19 | C21 | H13 | H14 | 145.7° | 145.6° |
| C21 | C19 | C20 | H26 | 102.8° | 107.0° |
| C21 | C19 | N18 | H34 | 41.2° | 9.2° |
| C22 | C19 | C20 | N18 | 142.3° | 142.4° |
| C19 | C22 | N23 | S25 | 179.1° | 174.6° |
| C19 | C22 | N23 | O24 | 177.9° | 179.9° |
| C22 | C19 | C21 | H13 | 145.1° | 144.6° |
| C22 | C19 | C21 | H14 | 3.1° | 0.4° |
| C19 | C22 | N23 | H25 | 0.9° | 5.4° |
| C22 | C19 | C20 | H26 | 148.7° | 145.2° |
| C22 | C19 | N18 | H34 | 107.8° | 139.4° |
| C20 | C19 | C22 | N23 | 146.7° | 150.7° |
| C20 | C19 | C22 | O24 | 35.4° | 29.4° |
| C19 | C20 | C16 | H12 | 51.3° | 104.0° |
| C20 | C19 | N18 | H34 | 109.9° | 77.2° |
| N18 | C19 | C22 | N23 | 4.3° | 66.9° |
| N18 | C19 | C22 | O24 | 177.8° | 113.0° |
| N18 | C19 | C21 | H13 | 3.4° | 3.2° |
| N18 | C19 | C21 | H14 | 145.4° | 148.2° |
| N18 | C19 | C20 | H26 | 6.4° | 2.7° |
| C21 | C20 | C16 | H12 | 28.5° | 35.2° |
| C20 | C21 | H13 | H14 | 145.7° | 145.5° |
| O28 | S25 | C26 | C30 | 149.8° | 68.5° |
| O28 | S25 | C26 | C31 | 78.8° | 137.0° |
| O28 | S25 | O27 | C26 | 120.2° | 131.5° |
| O28 | S25 | O27 | N23 | 119.4° | 116.8° |
| O28 | S25 | C26 | N23 | 120.4° | 111.6° |
| O28 | S25 | C26 | C29 | 51.7° | 77.3° |
| O28 | S25 | N23 | C22 | 59.1° | 51.1° |
| O28 | S25 | N23 | H25 | 120.8° | 129.0° |
| C31 | C30 | C26 | H15 | 109.4° | 107.5° |
| C31 | C30 | C26 | H16 | 109.4° | 107.5° |
| C30 | C31 | C26 | H17 | 108.7° | 107.5° |
| C30 | C31 | C26 | H18 | 108.7° | 107.5° |
| C30 | C31 | C26 | S25 | 113.7° | 107.5° |
| C31 | C30 | C26 | C29 | 101.3° | 107.4° |
| C31 | C30 | H15 | H16 | 144.9° | 145.8° |
| C30 | C31 | H17 | H18 | 146.2° | 145.6° |
| C30 | C26 | S25 | O27 | 28.9° | 68.3° |
| C30 | C26 | S25 | C29 | 158.6° | 145.8° |
| C30 | C26 | S25 | N23 | 89.8° | 179.9° |
| C26 | C30 | H15 | H16 | 144.8° | 145.6° |
| C30 | C26 | C29 | H22 | 180.0° | 60.1° |
| C30 | C26 | C29 | H23 | 60.0° | 180.0° |
| C30 | C26 | C29 | H24 | 60.0° | 60.0° |
| C31 | C26 | S25 | O27 | 42.0° | 0.3° |
| C31 | C26 | S25 | C29 | 130.5° | 145.6° |
| C31 | C26 | S25 | N23 | 160.8° | 111.4° |
| C26 | C31 | H17 | H18 | 146.2° | 145.8° |
| C31 | C26 | C29 | H22 | 108.7° | 128.7° |
| C31 | C26 | C29 | H23 | 11.3° | 111.4° |
| C31 | C26 | C29 | H24 | 131.2° | 8.6° |
| C34 | C33 | C35 | O32 | 179.7° | 179.8° |
| C33 | C34 | C36 | C39 | 179.6° | 180.0° |
| C34 | C33 | C35 | C37 | 0.3° | 0.1° |
| C33 | C34 | C36 | N38 | 0.1° | 0.1° |
| C33 | C34 | C36 | C41 | 179.8° | 180.0° |
| C33 | C34 | C39 | C40 | 179.8° | 180.0° |
| C34 | C33 | C35 | H19 | 179.7° | 180.0° |
| C33 | C34 | C39 | H20 | 0.2° | 0.0° |
| C35 | C33 | C34 | C36 | 0.1° | 0.0° |
| C35 | C33 | C34 | C39 | 179.7° | 179.9° |
| C33 | C35 | C37 | H19 | 180.0° | 179.9° |
| C33 | C35 | C37 | C43 | 179.9° | 180.0° |
| C33 | C35 | C37 | N38 | 0.4° | 0.1° |
| O32 | C33 | C34 | C36 | 179.6° | 179.7° |
| O32 | C33 | C34 | C39 | 0.0° | 0.3° |
| O32 | C33 | C35 | C37 | 179.4° | 179.7° |
| C33 | O32 | C1 | H1 | 41.5° | 60.0° |
| C33 | O32 | C1 | H2 | 78.1° | 60.1° |
| O32 | C33 | C35 | H19 | 0.6° | 0.2° |
| C34 | C36 | N38 | C41 | 180.0° | 180.0° |
| C34 | C36 | N38 | C37 | 0.3° | 0.1° |
| C36 | C34 | C39 | C40 | 0.6° | 0.0° |
| C34 | C36 | C41 | C42 | 0.0° | 0.1° |
| C36 | C34 | C39 | H20 | 179.4° | 180.0° |
| C34 | C36 | C41 | H47 | 180.0° | 180.0° |
| C39 | C34 | C36 | N38 | 179.7° | 179.9° |
| C39 | C34 | C36 | C41 | 0.2° | 0.0° |
| C34 | C39 | C40 | H20 | 180.0° | 180.0° |
| C34 | C39 | C40 | C42 | 0.6° | 0.0° |
| C34 | C39 | C40 | H21 | 179.4° | 180.0° |
| C35 | C37 | N38 | C36 | 0.4° | 0.1° |
| C35 | C37 | C43 | N38 | 179.7° | 180.0° |
| C35 | C37 | C43 | N45 | 26.9° | 179.9° |
| C35 | C37 | C43 | S44 | 153.8° | 0.3° |
| C36 | N38 | C37 | C43 | 179.9° | 179.9° |
| N38 | C36 | C41 | C42 | 180.0° | 179.9° |
| N38 | C36 | C41 | H47 | 0.0° | 0.1° |
| C41 | C36 | N38 | C37 | 179.7° | 180.0° |
| C36 | C41 | C42 | C40 | 0.1° | 0.1° |
| C36 | C41 | C42 | H47 | 180.0° | 180.0° |
| C36 | C41 | C42 | O51 | 179.6° | 179.9° |
| C37 | C43 | N45 | S44 | 179.4° | 179.8° |
| C37 | C43 | N45 | C47 | 179.6° | 180.0° |
| C37 | C43 | S44 | C46 | 179.4° | 179.9° |
| C43 | C37 | C35 | H19 | 0.1° | 0.0° |
| N38 | C37 | C43 | N45 | 153.4° | 0.0° |
| N38 | C37 | C43 | S44 | 25.9° | 179.7° |
| N38 | C37 | C35 | H19 | 179.6° | 180.0° |
| C39 | C40 | C42 | H21 | 180.0° | 180.0° |
| C39 | C40 | C42 | C41 | 0.4° | 0.0° |
| C39 | C40 | C42 | O51 | 179.9° | 179.9° |
| C40 | C42 | C41 | O51 | 179.5° | 180.0° |
| C40 | C42 | O51 | C52 | 136.6° | 0.0° |
| C42 | C40 | C39 | H20 | 179.4° | 180.0° |
| C40 | C42 | C41 | H47 | 179.9° | 179.9° |
| O27 | S25 | C26 | N23 | 118.8° | 111.6° |
| O27 | S25 | C26 | C29 | 172.5° | 145.9° |
| O27 | S25 | N23 | C22 | 60.6° | 179.0° |
| O27 | S25 | N23 | H25 | 119.4° | 1.1° |
| C26 | S25 | N23 | C22 | 179.2° | 64.9° |
| S25 | C26 | C30 | H15 | 148.9° | 145.0° |
| S25 | C26 | C30 | H16 | 7.7° | 0.1° |
| S25 | C26 | C31 | H17 | 4.9° | 0.0° |
| S25 | C26 | C31 | H18 | 137.6° | 145.0° |
| S25 | C26 | C29 | H22 | 21.7° | 85.7° |
| S25 | C26 | C29 | H23 | 141.7° | 34.3° |
| S25 | C26 | C29 | H24 | 98.3° | 154.2° |
| C26 | S25 | N23 | H25 | 0.8° | 115.0° |
| N23 | S25 | C26 | C29 | 68.7° | 34.3° |
| S25 | N23 | C22 | H25 | 180.0° | 180.0° |
| S25 | N23 | C22 | O24 | 1.1° | 5.5° |
| C29 | C26 | C30 | H15 | 8.2° | 0.1° |
| C29 | C26 | C30 | H16 | 149.3° | 145.0° |
| C29 | C26 | C31 | H17 | 136.3° | 145.0° |
| C29 | C26 | C31 | H18 | 6.2° | 0.0° |
| C26 | C29 | H22 | H23 | 120.0° | 120.0° |
| C26 | C29 | H22 | H24 | 120.0° | 120.1° |
| C26 | C29 | H23 | H24 | 120.0° | 120.1° |
| O24 | C22 | N23 | H25 | 178.9° | 174.6° |
| C14 | C13 | C12 | H9 | 168.3° | 26.4° |
| C14 | C13 | C12 | H10 | 49.2° | 146.2° |
| C13 | C14 | C15 | H11 | 74.1° | 65.8° |
| C13 | C14 | H27 | H28 | 118.9° | 119.8° |
| C14 | C13 | H29 | H30 | 120.2° | 120.0° |
| C10 | N9 | C11 | H7 | 170.8° | 147.8° |
| C10 | N9 | C11 | H8 | 52.4° | 91.8° |
| N9 | C10 | H31 | H32 | 120.0° | 120.0° |
| N9 | C10 | H31 | H33 | 120.0° | 119.9° |
| N9 | C10 | H32 | H33 | 120.0° | 120.0° |
| C43 | N45 | C47 | C48 | 166.0° | 179.9° |
| C43 | N45 | C47 | C46 | 1.8° | 0.0° |
| N45 | C43 | S44 | C46 | 0.0° | 0.3° |
| S44 | C43 | N45 | C47 | 1.0° | 0.2° |
| C43 | S44 | C46 | C47 | 1.0° | 0.3° |
| C43 | S44 | C46 | H45 | 179.0° | 180.0° |
| N45 | C47 | C48 | C46 | 166.8° | 180.0° |
| N45 | C47 | C48 | C50 | 16.0° | 94.9° |
| N45 | C47 | C48 | C49 | 111.3° | 145.0° |
| N45 | C47 | C46 | S44 | 1.8° | 0.3° |
| N45 | C47 | C48 | H38 | 132.4° | 25.0° |
| N45 | C47 | C46 | H45 | 178.2° | 180.0° |
| C47 | C48 | C50 | C49 | 128.7° | 120.0° |
| C47 | C48 | C50 | H38 | 116.4° | 120.0° |
| C47 | C48 | C49 | H38 | 116.4° | 120.0° |
| C48 | C47 | C46 | S44 | 166.1° | 179.7° |
| C47 | C48 | C50 | H39 | 180.0° | 60.0° |
| C47 | C48 | C50 | H40 | 60.0° | 180.0° |
| C47 | C48 | C50 | H41 | 60.0° | 59.9° |
| C47 | C48 | C49 | H42 | 180.0° | 60.0° |
| C47 | C48 | C49 | H43 | 60.0° | 180.0° |
| C47 | C48 | C49 | H44 | 60.0° | 60.0° |
| C48 | C47 | C46 | H45 | 13.8° | 0.0° |
| C46 | C47 | C48 | C50 | 150.7° | 85.0° |
| C46 | C47 | C48 | C49 | 82.0° | 35.0° |
| C47 | C46 | S44 | H45 | 180.0° | 179.7° |
| C46 | C47 | C48 | H38 | 34.4° | 155.0° |
| C50 | C48 | C49 | H38 | 114.9° | 119.9° |
| C48 | C50 | H39 | H40 | 120.0° | 120.0° |
| C48 | C50 | H39 | H41 | 120.0° | 120.0° |
| C48 | C50 | H40 | H41 | 120.0° | 120.1° |
| C50 | C48 | C49 | H42 | 51.3° | 179.9° |
| C50 | C48 | C49 | H43 | 171.3° | 60.0° |
| C50 | C48 | C49 | H44 | 68.7° | 60.0° |
| C49 | C48 | C50 | H39 | 51.3° | 60.0° |
| C49 | C48 | C50 | H40 | 68.7° | 60.0° |
| C49 | C48 | C50 | H41 | 171.3° | 180.0° |
| C48 | C49 | H42 | H43 | 120.0° | 120.0° |
| C48 | C49 | H42 | H44 | 120.0° | 120.0° |
| C48 | C49 | H43 | H44 | 120.0° | 120.0° |
| C41 | C42 | O51 | C52 | 43.9° | 180.0° |
| C41 | C42 | C40 | H21 | 179.6° | 179.9° |
| O51 | C42 | C40 | H21 | 0.1° | 0.1° |
| O51 | C42 | C41 | H47 | 0.4° | 0.1° |
| C42 | O51 | C52 | H48 | 180.0° | 60.0° |
| C42 | O51 | C52 | H49 | 60.0° | 180.0° |
| C42 | O51 | C52 | H50 | 60.0° | 60.0° |
| O51 | C52 | H48 | H49 | 120.0° | 120.0° |
| O51 | C52 | H48 | H50 | 120.0° | 120.0° |
| O51 | C52 | H49 | H50 | 120.0° | 120.0° |
| H1 | C1 | C2 | H3 | 163.3° | 74.1° |
| H2 | C1 | C2 | H3 | 77.0° | 45.9° |
| H3 | C2 | C3 | H4 | 142.4° | 128.8° |
| H3 | C2 | C3 | H5 | 12.9° | 1.3° |
| H4 | C3 | C4 | H6 | 11.7° | 1.7° |
| H5 | C3 | C4 | H6 | 117.8° | 131.8° |
| H7 | C11 | C12 | H9 | 175.7° | 158.4° |
| H7 | C11 | C12 | H10 | 56.6° | 81.8° |
| H8 | C11 | C12 | H9 | 57.3° | 81.2° |
| H8 | C11 | C12 | H10 | 61.8° | 38.5° |
| H9 | C12 | C13 | H29 | 71.8° | 93.6° |
| H9 | C12 | C13 | H30 | 48.3° | 146.5° |
| H10 | C12 | C13 | H29 | 169.1° | 26.2° |
| H10 | C12 | C13 | H30 | 70.7° | 93.8° |
| H11 | C15 | C16 | H12 | 0.6° | 0.3° |
| H11 | C15 | C14 | H27 | 165.5° | 54.2° |
| H11 | C15 | C14 | H28 | 46.2° | 174.0° |
| H12 | C16 | C20 | H26 | 164.3° | 111.9° |
| H13 | C21 | C20 | H26 | 5.4° | 0.2° |
| H14 | C21 | C20 | H26 | 147.4° | 144.6° |
| H15 | C30 | C31 | H17 | 141.9° | 145.0° |
| H15 | C30 | C31 | H18 | 0.7° | 0.1° |
| H16 | C30 | C31 | H17 | 0.7° | 0.1° |
| H16 | C30 | C31 | H18 | 141.9° | 145.0° |
| H20 | C39 | C40 | H21 | 0.6° | 0.0° |
| H22 | C29 | H23 | H24 | 120.0° | 120.0° |
| H27 | C14 | C13 | H29 | 42.4° | 103.9° |
| H27 | C14 | C13 | H30 | 162.5° | 136.2° |
| H28 | C14 | C13 | H29 | 161.7° | 136.4° |
| H28 | C14 | C13 | H30 | 78.2° | 16.5° |
| H31 | C10 | H32 | H33 | 120.0° | 120.0° |
| H38 | C48 | C50 | H39 | 63.6° | 180.0° |
| H38 | C48 | C50 | H40 | 176.4° | 60.0° |
| H38 | C48 | C50 | H41 | 56.4° | 60.1° |
| H38 | C48 | C49 | H42 | 63.7° | 60.0° |
| H38 | C48 | C49 | H43 | 56.4° | 59.9° |
| H38 | C48 | C49 | H44 | 176.3° | 180.0° |
| H39 | C50 | H40 | H41 | 120.0° | 119.9° |
| H42 | C49 | H43 | H44 | 120.0° | 120.0° |
| H48 | C52 | H49 | H50 | 120.0° | 120.0° |
