PRD_000796
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C32 | sing | 1.35Å | 1.38Å | |
| N1 | C2 | sing | 1.47Å | 1.45Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | C7 | sing | 1.53Å | 1.51Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C5 | C15 | sing | 1.51Å | 1.49Å | |
| C5 | C2 | sing | 1.53Å | 1.51Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C7 | C8 | sing | 1.53Å | 1.51Å | |
| C7 | N6 | sing | 1.47Å | 1.44Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | C9 | sing | 1.51Å | 1.49Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.37Å | Aromatic |
| C17 | C18 | doub | 1.39Å | 1.38Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| N6 | C21 | sing | 1.35Å | 1.37Å | |
| C21 | O27 | doub | 1.21Å | 1.23Å | |
| C21 | C22 | sing | 1.51Å | 1.50Å | |
| C22 | C28 | sing | 1.53Å | 1.53Å | |
| C22 | N23 | sing | 1.46Å | 1.44Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| O31 | C24 | doub | 1.22Å | 1.22Å | |
| N23 | C24 | sing | 1.35Å | 1.37Å | |
| C24 | O25 | sing | 1.35Å | 1.36Å | |
| C26 | O25 | sing | 1.45Å | 1.42Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C26 | H26A | sing | 1.09Å | 1.10Å | |
| C26 | H26B | sing | 1.09Å | 1.10Å | |
| C30 | C28 | sing | 1.53Å | 1.51Å | |
| C28 | C29 | sing | 1.53Å | 1.51Å | |
| C28 | C50 | sing | 1.53Å | 1.51Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O51 | C3 | sing | 1.43Å | 1.42Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| N6 | HN6 | sing | 0.97Å | 1.00Å | |
| C9 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C44 | C18 | sing | 1.48Å | 1.44Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| N23 | HN23 | sing | 0.97Å | 1.00Å | |
| C29 | H29 | sing | 1.09Å | 1.10Å | |
| C29 | H29A | sing | 1.09Å | 1.10Å | |
| C29 | H29B | sing | 1.09Å | 1.10Å | |
| C30 | H30 | sing | 1.09Å | 1.10Å | |
| C30 | H30A | sing | 1.09Å | 1.10Å | |
| C30 | H30B | sing | 1.09Å | 1.10Å | |
| C33 | C32 | sing | 1.51Å | 1.51Å | |
| C32 | O37 | doub | 1.21Å | 1.22Å | |
| C33 | N34 | sing | 1.47Å | 1.45Å | |
| C33 | C38 | sing | 1.53Å | 1.53Å | |
| C33 | H33 | sing | 1.09Å | 1.10Å | |
| C35 | N34 | sing | 1.35Å | 1.37Å | |
| N34 | HN34 | sing | 0.97Å | 1.00Å | |
| O41 | C35 | doub | 1.22Å | 1.23Å | |
| C35 | O36 | sing | 1.35Å | 1.36Å | |
| C42 | O36 | sing | 1.45Å | 1.42Å | |
| C39 | C38 | sing | 1.53Å | 1.51Å | |
| C38 | C40 | sing | 1.53Å | 1.51Å | |
| C38 | C43 | sing | 1.53Å | 1.51Å | |
| C39 | H39 | sing | 1.09Å | 1.10Å | |
| C39 | H39A | sing | 1.09Å | 1.10Å | |
| C39 | H39B | sing | 1.09Å | 1.10Å | |
| C40 | H40 | sing | 1.09Å | 1.10Å | |
| C40 | H40A | sing | 1.09Å | 1.10Å | |
| C40 | H40B | sing | 1.09Å | 1.10Å | |
| C42 | H42 | sing | 1.09Å | 1.10Å | |
| C42 | H42A | sing | 1.09Å | 1.10Å | |
| C42 | H42B | sing | 1.09Å | 1.10Å | |
| C43 | H43 | sing | 1.09Å | 1.10Å | |
| C43 | H43A | sing | 1.09Å | 1.10Å | |
| C43 | H43B | sing | 1.09Å | 1.10Å | |
| C45 | C44 | doub | 1.39Å | 1.38Å | Aromatic |
| C44 | C49 | sing | 1.40Å | 1.38Å | Aromatic |
| N46 | C45 | sing | 1.32Å | 1.34Å | Aromatic |
| C45 | H45 | sing | 1.08Å | 1.08Å | |
| N46 | C47 | doub | 1.32Å | 1.34Å | Aromatic |
| C47 | C48 | sing | 1.38Å | 1.38Å | Aromatic |
| C47 | H47 | sing | 1.08Å | 1.08Å | |
| C48 | C49 | doub | 1.38Å | 1.38Å | Aromatic |
| C48 | H48 | sing | 1.08Å | 1.08Å | |
| C49 | H49 | sing | 1.08Å | 1.08Å | |
| C50 | H50 | sing | 1.09Å | 1.10Å | |
| C50 | H50A | sing | 1.09Å | 1.10Å | |
| C50 | H50B | sing | 1.09Å | 1.10Å | |
| O51 | HO51 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C32 | N1 | C2 | 119.0° | 120.0° |
| C32 | N1 | HN1 | 120.5° | 120.0° |
| N1 | C32 | C33 | 112.1° | 120.0° |
| N1 | C32 | O37 | 124.5° | 120.0° |
| C2 | N1 | HN1 | 120.5° | 120.0° |
| N1 | C2 | C5 | 111.2° | 109.4° |
| N1 | C2 | C3 | 112.7° | 109.5° |
| N1 | C2 | H2 | 106.8° | 109.5° |
| C3 | C4 | C7 | 115.3° | 109.5° |
| C3 | C4 | H4 | 107.6° | 109.5° |
| C3 | C4 | H4A | 107.6° | 109.4° |
| C4 | C3 | C2 | 110.8° | 109.5° |
| C4 | C3 | O51 | 107.4° | 109.5° |
| C4 | C3 | H3 | 110.0° | 109.5° |
| C7 | C4 | H4 | 107.6° | 109.4° |
| C7 | C4 | H4A | 107.6° | 109.5° |
| C4 | C7 | C8 | 108.2° | 109.5° |
| C4 | C7 | N6 | 112.2° | 109.5° |
| C4 | C7 | H7 | 108.4° | 109.5° |
| H4 | C4 | H4A | 111.2° | 109.5° |
| C15 | C5 | C2 | 110.0° | 109.4° |
| C15 | C5 | H5 | 109.3° | 109.5° |
| C15 | C5 | H5A | 109.3° | 109.5° |
| C5 | C15 | C16 | 119.6° | 119.9° |
| C5 | C15 | C20 | 121.2° | 119.9° |
| C2 | C5 | H5 | 109.3° | 109.5° |
| C2 | C5 | H5A | 109.3° | 109.5° |
| C5 | C2 | C3 | 111.7° | 109.5° |
| C5 | C2 | H2 | 107.9° | 109.5° |
| H5 | C5 | H5A | 109.7° | 109.5° |
| C8 | C7 | N6 | 109.5° | 109.4° |
| C8 | C7 | H7 | 111.3° | 109.5° |
| C7 | C8 | C9 | 112.3° | 109.5° |
| C7 | C8 | H8 | 108.6° | 109.5° |
| C7 | C8 | H8A | 108.6° | 109.5° |
| N6 | C7 | H7 | 107.2° | 109.5° |
| C7 | N6 | C21 | 120.2° | 120.0° |
| C7 | N6 | HN6 | 119.9° | 120.0° |
| C9 | C8 | H8 | 108.5° | 109.5° |
| C9 | C8 | H8A | 108.5° | 109.5° |
| C8 | C9 | C10 | 119.5° | 120.0° |
| C8 | C9 | C14 | 121.0° | 120.0° |
| H8 | C8 | H8A | 110.4° | 109.4° |
| C9 | C10 | C11 | 120.6° | 120.0° |
| C9 | C10 | H10 | 119.7° | 120.0° |
| C10 | C9 | C14 | 119.5° | 120.0° |
| C11 | C10 | H10 | 119.7° | 120.0° |
| C10 | C11 | C12 | 119.9° | 120.0° |
| C10 | C11 | H11 | 120.1° | 120.0° |
| C14 | C13 | C12 | 120.7° | 120.0° |
| C14 | C13 | H13 | 119.6° | 120.0° |
| C13 | C14 | C9 | 119.8° | 120.0° |
| C13 | C14 | H14 | 120.1° | 120.0° |
| C12 | C13 | H13 | 119.6° | 120.0° |
| C13 | C12 | C11 | 119.5° | 120.0° |
| C13 | C12 | H12 | 120.2° | 120.0° |
| C16 | C15 | C20 | 119.2° | 120.3° |
| C15 | C16 | C17 | 120.3° | 120.1° |
| C15 | C16 | H16 | 119.8° | 120.0° |
| C15 | C20 | C19 | 120.3° | 120.1° |
| C15 | C20 | H20 | 119.9° | 120.0° |
| C16 | C17 | C18 | 120.8° | 119.9° |
| C16 | C17 | H17 | 119.6° | 120.0° |
| C17 | C16 | H16 | 119.8° | 119.9° |
| C18 | C17 | H17 | 119.6° | 120.1° |
| C17 | C18 | C44 | 119.5° | 120.1° |
| C17 | C18 | C19 | 118.8° | 119.8° |
| C19 | C20 | H20 | 119.9° | 119.9° |
| C20 | C19 | C18 | 120.6° | 119.8° |
| C20 | C19 | H19 | 119.7° | 120.1° |
| N6 | C21 | O27 | 125.4° | 119.9° |
| N6 | C21 | C22 | 108.8° | 120.0° |
| C21 | N6 | HN6 | 119.9° | 120.0° |
| O27 | C21 | C22 | 125.9° | 120.1° |
| C21 | C22 | C28 | 115.0° | 109.5° |
| C21 | C22 | N23 | 101.5° | 109.5° |
| C21 | C22 | H22 | 112.4° | 109.5° |
| C28 | C22 | N23 | 112.6° | 109.4° |
| C28 | C22 | H22 | 101.2° | 109.4° |
| C22 | C28 | C30 | 111.5° | 109.5° |
| C22 | C28 | C29 | 108.4° | 109.5° |
| C22 | C28 | C50 | 112.6° | 109.5° |
| N23 | C22 | H22 | 114.7° | 109.5° |
| C22 | N23 | C24 | 119.9° | 120.0° |
| C22 | N23 | HN23 | 120.1° | 120.0° |
| O31 | C24 | N23 | 125.1° | 120.0° |
| O31 | C24 | O25 | 124.6° | 120.0° |
| N23 | C24 | O25 | 110.3° | 120.0° |
| C24 | N23 | HN23 | 120.0° | 120.0° |
| C24 | O25 | C26 | 111.1° | 117.0° |
| O25 | C26 | H26 | 109.5° | 109.5° |
| O25 | C26 | H26A | 109.5° | 109.4° |
| O25 | C26 | H26B | 109.5° | 109.5° |
| H26 | C26 | H26A | 109.4° | 109.4° |
| H26 | C26 | H26B | 109.5° | 109.5° |
| H26A | C26 | H26B | 109.5° | 109.4° |
| C30 | C28 | C29 | 107.2° | 109.5° |
| C30 | C28 | C50 | 108.9° | 109.5° |
| C28 | C30 | H30 | 109.5° | 109.5° |
| C28 | C30 | H30A | 109.5° | 109.5° |
| C28 | C30 | H30B | 109.5° | 109.5° |
| C29 | C28 | C50 | 108.0° | 109.4° |
| C28 | C29 | H29 | 109.5° | 109.4° |
| C28 | C29 | H29A | 109.5° | 109.5° |
| C28 | C29 | H29B | 109.5° | 109.5° |
| C28 | C50 | H50 | 109.5° | 109.5° |
| C28 | C50 | H50A | 109.4° | 109.5° |
| C28 | C50 | H50B | 109.5° | 109.4° |
| C3 | C2 | H2 | 106.2° | 109.5° |
| C2 | C3 | O51 | 109.7° | 109.5° |
| C2 | C3 | H3 | 107.8° | 109.5° |
| O51 | C3 | H3 | 111.2° | 109.4° |
| C3 | O51 | HO51 | 109.5° | 114.0° |
| C9 | C14 | H14 | 120.1° | 120.0° |
| C12 | C11 | H11 | 120.0° | 120.0° |
| C11 | C12 | H12 | 120.3° | 119.9° |
| C44 | C18 | C19 | 121.7° | 120.1° |
| C18 | C44 | C45 | 122.1° | 120.5° |
| C18 | C44 | C49 | 120.7° | 120.5° |
| C18 | C19 | H19 | 119.7° | 120.1° |
| H29 | C29 | H29A | 109.5° | 109.4° |
| H29 | C29 | H29B | 109.4° | 109.5° |
| H29A | C29 | H29B | 109.5° | 109.5° |
| H30 | C30 | H30A | 109.5° | 109.5° |
| H30 | C30 | H30B | 109.5° | 109.5° |
| H30A | C30 | H30B | 109.4° | 109.5° |
| C33 | C32 | O37 | 123.3° | 120.0° |
| C32 | C33 | N34 | 101.9° | 109.5° |
| C32 | C33 | C38 | 113.4° | 109.5° |
| C32 | C33 | H33 | 112.8° | 109.5° |
| N34 | C33 | C38 | 111.9° | 109.5° |
| N34 | C33 | H33 | 114.3° | 109.4° |
| C33 | N34 | C35 | 121.3° | 120.0° |
| C33 | N34 | HN34 | 119.4° | 120.0° |
| C38 | C33 | H33 | 102.9° | 109.4° |
| C33 | C38 | C39 | 109.0° | 109.5° |
| C33 | C38 | C40 | 111.3° | 109.5° |
| C33 | C38 | C43 | 112.6° | 109.5° |
| C35 | N34 | HN34 | 119.3° | 119.9° |
| N34 | C35 | O41 | 126.2° | 120.0° |
| N34 | C35 | O36 | 109.1° | 120.0° |
| O41 | C35 | O36 | 124.8° | 120.0° |
| C35 | O36 | C42 | 110.5° | 117.0° |
| O36 | C42 | H42 | 109.5° | 109.5° |
| O36 | C42 | H42A | 109.5° | 109.5° |
| O36 | C42 | H42B | 109.5° | 109.5° |
| C39 | C38 | C40 | 107.2° | 109.5° |
| C39 | C38 | C43 | 107.4° | 109.5° |
| C38 | C39 | H39 | 109.5° | 109.5° |
| C38 | C39 | H39A | 109.5° | 109.5° |
| C38 | C39 | H39B | 109.4° | 109.5° |
| C40 | C38 | C43 | 109.1° | 109.5° |
| C38 | C40 | H40 | 109.5° | 109.5° |
| C38 | C40 | H40A | 109.5° | 109.4° |
| C38 | C40 | H40B | 109.5° | 109.5° |
| C38 | C43 | H43 | 109.5° | 109.5° |
| C38 | C43 | H43A | 109.5° | 109.5° |
| C38 | C43 | H43B | 109.4° | 109.5° |
| H39 | C39 | H39A | 109.4° | 109.5° |
| H39 | C39 | H39B | 109.5° | 109.4° |
| H39A | C39 | H39B | 109.5° | 109.5° |
| H40 | C40 | H40A | 109.4° | 109.5° |
| H40 | C40 | H40B | 109.5° | 109.4° |
| H40A | C40 | H40B | 109.5° | 109.5° |
| H42 | C42 | H42A | 109.5° | 109.5° |
| H42 | C42 | H42B | 109.4° | 109.4° |
| H42A | C42 | H42B | 109.5° | 109.5° |
| H43 | C43 | H43A | 109.4° | 109.5° |
| H43 | C43 | H43B | 109.5° | 109.4° |
| H43A | C43 | H43B | 109.5° | 109.5° |
| C45 | C44 | C49 | 117.2° | 118.9° |
| C44 | C45 | N46 | 125.2° | 120.6° |
| C44 | C45 | H45 | 117.4° | 119.7° |
| C44 | C49 | C48 | 119.7° | 118.3° |
| C44 | C49 | H49 | 120.2° | 120.9° |
| N46 | C45 | H45 | 117.4° | 119.7° |
| C45 | N46 | C47 | 115.2° | 121.8° |
| N46 | C47 | C48 | 124.6° | 121.0° |
| N46 | C47 | H47 | 117.7° | 119.4° |
| C48 | C47 | H47 | 117.7° | 119.5° |
| C47 | C48 | C49 | 118.0° | 119.3° |
| C47 | C48 | H48 | 121.0° | 120.3° |
| C49 | C48 | H48 | 121.0° | 120.4° |
| C48 | C49 | H49 | 120.2° | 120.9° |
| H50 | C50 | H50A | 109.5° | 109.5° |
| H50 | C50 | H50B | 109.4° | 109.5° |
| H50A | C50 | H50B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C32 | N1 | C2 | HN1 | 180.0° | 179.7° |
| C32 | N1 | C2 | C5 | 101.6° | 128.1° |
| C32 | N1 | C2 | C3 | 132.1° | 112.0° |
| C32 | N1 | C2 | H2 | 15.8° | 8.1° |
| N1 | C32 | C33 | O37 | 178.8° | 179.9° |
| N1 | C32 | C33 | N34 | 115.3° | 162.9° |
| N1 | C32 | C33 | C38 | 124.2° | 77.1° |
| N1 | C32 | C33 | H33 | 7.7° | 42.9° |
| N1 | C2 | C3 | C4 | 60.0° | 63.6° |
| N1 | C2 | C5 | C15 | 55.7° | 65.9° |
| N1 | C2 | C5 | C3 | 126.8° | 120.0° |
| N1 | C2 | C5 | H2 | 116.8° | 120.0° |
| N1 | C2 | C5 | H5 | 175.7° | 174.1° |
| N1 | C2 | C5 | H5A | 64.3° | 54.1° |
| N1 | C2 | C3 | H2 | 116.6° | 120.0° |
| N1 | C2 | C3 | O51 | 58.4° | 56.5° |
| N1 | C2 | C3 | H3 | 179.6° | 176.4° |
| C2 | N1 | C32 | C33 | 166.8° | 175.6° |
| C2 | N1 | C32 | O37 | 12.0° | 4.4° |
| HN1 | N1 | C2 | C5 | 78.4° | 52.2° |
| HN1 | N1 | C2 | C3 | 47.9° | 67.7° |
| HN1 | N1 | C2 | H2 | 164.2° | 172.2° |
| HN1 | N1 | C32 | C33 | 13.2° | 4.1° |
| HN1 | N1 | C32 | O37 | 168.0° | 175.9° |
| C3 | C4 | C7 | H4 | 120.0° | 120.0° |
| C3 | C4 | C7 | H4A | 120.0° | 120.0° |
| C3 | C4 | H4 | H4A | 117.6° | 120.0° |
| C4 | C3 | C2 | C5 | 174.0° | 176.5° |
| C3 | C4 | C7 | C8 | 150.7° | 172.0° |
| C3 | C4 | C7 | N6 | 29.8° | 68.0° |
| C3 | C4 | C7 | H7 | 88.5° | 52.0° |
| C4 | C3 | C2 | O51 | 118.4° | 120.0° |
| C4 | C3 | C2 | H3 | 120.4° | 120.0° |
| C4 | C3 | C2 | H2 | 56.6° | 56.5° |
| C4 | C3 | O51 | H3 | 120.4° | 120.0° |
| C4 | C3 | O51 | HO51 | 180.0° | 58.4° |
| C7 | C4 | H4 | H4A | 117.6° | 120.0° |
| C4 | C7 | C8 | N6 | 122.6° | 120.0° |
| C4 | C7 | C8 | H7 | 119.1° | 120.0° |
| C4 | C7 | N6 | H7 | 119.0° | 120.0° |
| C4 | C7 | C8 | C9 | 167.0° | 175.0° |
| C4 | C7 | C8 | H8 | 73.0° | 65.0° |
| C4 | C7 | C8 | H8A | 47.0° | 55.0° |
| C4 | C7 | N6 | C21 | 102.0° | 142.1° |
| C7 | C4 | C3 | C2 | 103.3° | 173.1° |
| C7 | C4 | C3 | O51 | 136.9° | 66.9° |
| C7 | C4 | C3 | H3 | 15.8° | 53.1° |
| C4 | C7 | N6 | HN6 | 78.0° | 37.8° |
| H4 | C4 | C7 | C8 | 30.7° | 52.1° |
| H4 | C4 | C7 | N6 | 90.2° | 172.0° |
| H4 | C4 | C7 | H7 | 151.5° | 68.0° |
| H4 | C4 | C3 | C2 | 136.7° | 53.2° |
| H4 | C4 | C3 | O51 | 16.9° | 173.2° |
| H4 | C4 | C3 | H3 | 104.2° | 66.9° |
| H4A | C4 | C7 | C8 | 89.3° | 68.0° |
| H4A | C4 | C7 | N6 | 149.8° | 52.0° |
| H4A | C4 | C7 | H7 | 31.6° | 172.0° |
| H4A | C4 | C3 | C2 | 16.7° | 66.9° |
| H4A | C4 | C3 | O51 | 103.0° | 53.1° |
| H4A | C4 | C3 | H3 | 135.8° | 173.1° |
| C15 | C5 | C2 | H5 | 120.0° | 120.0° |
| C15 | C5 | C2 | H5A | 120.0° | 120.0° |
| C15 | C5 | H5 | H5A | 119.8° | 120.0° |
| C5 | C15 | C16 | C20 | 179.9° | 179.7° |
| C5 | C15 | C16 | C17 | 179.7° | 180.0° |
| C5 | C15 | C20 | C19 | 180.0° | 180.0° |
| C5 | C15 | C20 | H20 | 0.0° | 0.1° |
| C15 | C5 | C2 | C3 | 177.4° | 174.1° |
| C15 | C5 | C2 | H2 | 61.1° | 54.1° |
| C5 | C15 | C16 | H16 | 0.3° | 0.0° |
| C2 | C5 | H5 | H5A | 119.8° | 120.0° |
| C2 | C5 | C15 | C16 | 104.1° | 85.0° |
| C2 | C5 | C15 | C20 | 76.1° | 95.4° |
| C5 | C2 | C3 | H2 | 117.4° | 120.0° |
| C5 | C2 | C3 | O51 | 67.6° | 63.5° |
| C5 | C2 | C3 | H3 | 53.6° | 56.5° |
| H5 | C5 | C15 | C16 | 135.9° | 35.0° |
| H5 | C5 | C15 | C20 | 43.9° | 144.6° |
| H5 | C5 | C2 | C3 | 57.4° | 54.1° |
| H5 | C5 | C2 | H2 | 58.9° | 65.9° |
| H5A | C5 | C15 | C16 | 15.9° | 155.1° |
| H5A | C5 | C15 | C20 | 164.0° | 24.6° |
| H5A | C5 | C2 | C3 | 62.6° | 65.9° |
| H5A | C5 | C2 | H2 | 179.0° | 174.1° |
| C8 | C7 | N6 | H7 | 120.8° | 120.0° |
| C7 | C8 | C9 | H8 | 120.0° | 120.1° |
| C7 | C8 | C9 | H8A | 120.0° | 120.0° |
| C7 | C8 | H8 | H8A | 118.9° | 120.0° |
| C7 | C8 | C9 | C10 | 119.6° | 90.0° |
| C8 | C7 | N6 | C21 | 137.8° | 97.9° |
| C8 | C7 | N6 | HN6 | 42.2° | 82.2° |
| C7 | C8 | C9 | C14 | 61.0° | 90.0° |
| N6 | C7 | C8 | C9 | 70.4° | 65.0° |
| N6 | C7 | C8 | H8 | 49.6° | 55.0° |
| N6 | C7 | C8 | H8A | 169.6° | 175.0° |
| C7 | N6 | C21 | HN6 | 180.0° | 179.9° |
| C7 | N6 | C21 | O27 | 8.4° | 5.4° |
| C7 | N6 | C21 | C22 | 171.5° | 174.5° |
| H7 | C7 | C8 | C9 | 48.0° | 55.0° |
| H7 | C7 | C8 | H8 | 167.9° | 175.0° |
| H7 | C7 | C8 | H8A | 72.0° | 65.0° |
| H7 | C7 | N6 | C21 | 17.0° | 22.1° |
| H7 | C7 | N6 | HN6 | 163.0° | 157.9° |
| C9 | C8 | H8 | H8A | 118.8° | 120.0° |
| C8 | C9 | C10 | C14 | 179.4° | 180.0° |
| C8 | C9 | C10 | C11 | 179.7° | 180.0° |
| C8 | C9 | C10 | H10 | 0.3° | 0.2° |
| C8 | C9 | C14 | C13 | 179.7° | 179.5° |
| C8 | C9 | C14 | H14 | 0.3° | 0.0° |
| H8 | C8 | C9 | C10 | 0.5° | 30.1° |
| H8 | C8 | C9 | C14 | 178.9° | 150.0° |
| H8A | C8 | C9 | C10 | 120.4° | 150.0° |
| H8A | C8 | C9 | C14 | 59.0° | 30.0° |
| C9 | C10 | C11 | H10 | 180.0° | 179.7° |
| C10 | C9 | C14 | C13 | 0.3° | 0.5° |
| C9 | C10 | C11 | C12 | 0.0° | 0.2° |
| C9 | C10 | C11 | H11 | 180.0° | 179.7° |
| C10 | C9 | C14 | H14 | 179.7° | 180.0° |
| C10 | C11 | C12 | C13 | 0.2° | 0.1° |
| C11 | C10 | C9 | C14 | 0.3° | 0.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | H12 | 179.8° | 179.5° |
| H10 | C10 | C9 | C14 | 179.7° | 179.7° |
| H10 | C10 | C11 | C12 | 180.0° | 180.0° |
| H10 | C10 | C11 | H11 | 0.0° | 0.1° |
| C14 | C13 | C12 | H13 | 180.0° | 179.4° |
| C13 | C14 | C9 | H14 | 180.0° | 179.5° |
| C14 | C13 | C12 | C11 | 0.2° | 0.6° |
| C14 | C13 | C12 | H12 | 179.8° | 180.0° |
| C12 | C13 | C14 | C9 | 0.1° | 0.9° |
| C13 | C12 | C11 | H12 | 180.0° | 179.4° |
| C13 | C12 | C11 | H11 | 179.8° | 180.0° |
| C12 | C13 | C14 | H14 | 179.9° | 179.6° |
| H13 | C13 | C14 | C9 | 179.9° | 179.8° |
| H13 | C13 | C12 | C11 | 179.8° | 180.0° |
| H13 | C13 | C12 | H12 | 0.1° | 0.6° |
| H13 | C13 | C14 | H14 | 0.1° | 0.3° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.4° | 0.1° |
| C15 | C16 | C17 | H17 | 179.6° | 180.0° |
| C16 | C15 | C20 | C19 | 0.1° | 0.4° |
| C16 | C15 | C20 | H20 | 179.9° | 179.7° |
| C20 | C15 | C16 | C17 | 0.4° | 0.3° |
| C15 | C20 | C19 | H20 | 180.0° | 179.9° |
| C20 | C15 | C16 | H16 | 179.6° | 179.7° |
| C15 | C20 | C19 | C18 | 0.2° | 0.0° |
| C15 | C20 | C19 | H19 | 179.8° | 179.6° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | C44 | 178.6° | 180.0° |
| C16 | C17 | C18 | C19 | 0.1° | 0.4° |
| C17 | C18 | C19 | C20 | 0.3° | 0.3° |
| C18 | C17 | C16 | H16 | 179.6° | 179.9° |
| C17 | C18 | C44 | C19 | 178.5° | 179.6° |
| C17 | C18 | C19 | H19 | 179.7° | 180.0° |
| C17 | C18 | C44 | C45 | 55.6° | 0.3° |
| C17 | C18 | C44 | C49 | 123.0° | 180.0° |
| H17 | C17 | C16 | H16 | 0.4° | 0.0° |
| H17 | C17 | C18 | C44 | 1.3° | 0.1° |
| H17 | C17 | C18 | C19 | 179.9° | 179.7° |
| C20 | C19 | C18 | C44 | 178.3° | 179.9° |
| C20 | C19 | C18 | H19 | 180.0° | 179.7° |
| H20 | C20 | C19 | C18 | 179.8° | 180.0° |
| H20 | C20 | C19 | H19 | 0.2° | 0.3° |
| N6 | C21 | O27 | C22 | 179.9° | 179.9° |
| N6 | C21 | C22 | C28 | 156.1° | 69.8° |
| N6 | C21 | C22 | N23 | 82.0° | 170.2° |
| N6 | C21 | C22 | H22 | 41.1° | 50.2° |
| O27 | C21 | C22 | C28 | 24.0° | 110.2° |
| O27 | C21 | C22 | N23 | 97.9° | 9.7° |
| O27 | C21 | C22 | H22 | 139.0° | 129.8° |
| O27 | C21 | N6 | HN6 | 171.6° | 174.5° |
| C21 | C22 | C28 | N23 | 115.6° | 120.0° |
| C21 | C22 | C28 | H22 | 121.4° | 120.1° |
| C21 | C22 | N23 | H22 | 121.5° | 120.1° |
| C21 | C22 | N23 | C24 | 121.8° | 155.0° |
| C21 | C22 | C28 | C30 | 55.2° | 173.0° |
| C21 | C22 | C28 | C29 | 173.0° | 67.0° |
| C21 | C22 | C28 | C50 | 67.6° | 53.0° |
| C22 | C21 | N6 | HN6 | 8.5° | 5.6° |
| C21 | C22 | N23 | HN23 | 58.2° | 25.0° |
| C28 | C22 | N23 | H22 | 115.1° | 119.9° |
| C28 | C22 | N23 | C24 | 114.7° | 85.0° |
| C22 | C28 | C30 | C29 | 118.5° | 120.0° |
| C22 | C28 | C30 | C50 | 124.9° | 120.0° |
| C22 | C28 | C29 | C50 | 122.3° | 119.9° |
| C28 | C22 | N23 | HN23 | 65.3° | 95.0° |
| C22 | C28 | C29 | H29 | 180.0° | 62.7° |
| C22 | C28 | C29 | H29A | 60.0° | 177.3° |
| C22 | C28 | C29 | H29B | 60.0° | 57.3° |
| C22 | C28 | C30 | H30 | 180.0° | 60.0° |
| C22 | C28 | C30 | H30A | 60.0° | 180.0° |
| C22 | C28 | C30 | H30B | 60.0° | 60.0° |
| C22 | C28 | C50 | H50 | 180.0° | 60.0° |
| C22 | C28 | C50 | H50A | 60.0° | 180.0° |
| C22 | C28 | C50 | H50B | 60.0° | 60.0° |
| C22 | N23 | C24 | O31 | 7.1° | 0.1° |
| C22 | N23 | C24 | HN23 | 180.0° | 180.0° |
| C22 | N23 | C24 | O25 | 172.3° | 180.0° |
| N23 | C22 | C28 | C30 | 170.9° | 53.0° |
| N23 | C22 | C28 | C29 | 71.4° | 173.1° |
| N23 | C22 | C28 | C50 | 48.1° | 67.0° |
| H22 | C22 | N23 | C24 | 0.3° | 34.9° |
| H22 | C22 | C28 | C30 | 66.1° | 66.9° |
| H22 | C22 | C28 | C29 | 51.6° | 53.1° |
| H22 | C22 | C28 | C50 | 171.1° | 173.0° |
| H22 | C22 | N23 | HN23 | 179.7° | 145.0° |
| O31 | C24 | N23 | O25 | 179.4° | 180.0° |
| O31 | C24 | O25 | C26 | 20.2° | 0.0° |
| O31 | C24 | N23 | HN23 | 172.9° | 180.0° |
| N23 | C24 | O25 | C26 | 160.4° | 180.0° |
| C24 | O25 | C26 | H26 | 180.0° | 180.0° |
| C24 | O25 | C26 | H26A | 60.0° | 60.0° |
| C24 | O25 | C26 | H26B | 60.0° | 59.9° |
| O25 | C24 | N23 | HN23 | 7.7° | 0.0° |
| O25 | C26 | H26 | H26A | 120.0° | 120.0° |
| O25 | C26 | H26 | H26B | 120.0° | 120.1° |
| O25 | C26 | H26A | H26B | 120.0° | 120.0° |
| H26 | C26 | H26A | H26B | 120.0° | 120.0° |
| C30 | C28 | C29 | C50 | 117.1° | 120.0° |
| C30 | C28 | C29 | H29 | 59.5° | 57.3° |
| C30 | C28 | C29 | H29A | 60.5° | 62.6° |
| C30 | C28 | C29 | H29B | 179.5° | 177.3° |
| C28 | C30 | H30 | H30A | 120.0° | 120.0° |
| C28 | C30 | H30 | H30B | 120.0° | 120.0° |
| C28 | C30 | H30A | H30B | 120.0° | 120.0° |
| C30 | C28 | C50 | H50 | 55.7° | 180.0° |
| C30 | C28 | C50 | H50A | 175.8° | 60.0° |
| C30 | C28 | C50 | H50B | 64.2° | 60.0° |
| C28 | C29 | H29 | H29A | 120.0° | 120.0° |
| C28 | C29 | H29 | H29B | 120.0° | 120.0° |
| C28 | C29 | H29A | H29B | 120.0° | 120.1° |
| C29 | C28 | C30 | H30 | 61.5° | 180.0° |
| C29 | C28 | C30 | H30A | 178.5° | 60.0° |
| C29 | C28 | C30 | H30B | 58.5° | 60.0° |
| C29 | C28 | C50 | H50 | 60.3° | 60.0° |
| C29 | C28 | C50 | H50A | 59.7° | 60.0° |
| C29 | C28 | C50 | H50B | 179.7° | 180.0° |
| C50 | C28 | C29 | H29 | 57.7° | 177.3° |
| C50 | C28 | C29 | H29A | 177.6° | 57.4° |
| C50 | C28 | C29 | H29B | 62.3° | 62.7° |
| C50 | C28 | C30 | H30 | 55.1° | 60.0° |
| C50 | C28 | C30 | H30A | 64.9° | 60.0° |
| C50 | C28 | C30 | H30B | 175.1° | 180.0° |
| C28 | C50 | H50 | H50A | 120.0° | 120.0° |
| C28 | C50 | H50 | H50B | 120.0° | 120.0° |
| C28 | C50 | H50A | H50B | 120.0° | 120.0° |
| C2 | C3 | O51 | H3 | 119.1° | 120.0° |
| C2 | C3 | O51 | HO51 | 59.5° | 61.7° |
| H2 | C2 | C3 | O51 | 175.0° | 176.5° |
| H2 | C2 | C3 | H3 | 63.8° | 63.5° |
| H3 | C3 | O51 | HO51 | 59.6° | 178.4° |
| H11 | C11 | C12 | H12 | 0.2° | 0.6° |
| C44 | C18 | C19 | H19 | 1.7° | 0.4° |
| C18 | C44 | C45 | C49 | 178.7° | 179.8° |
| C18 | C44 | C45 | N46 | 178.6° | 179.9° |
| C18 | C44 | C45 | H45 | 1.4° | 0.0° |
| C18 | C44 | C49 | C48 | 179.0° | 179.7° |
| C18 | C44 | C49 | H49 | 1.0° | 0.0° |
| C19 | C18 | C44 | C45 | 125.8° | 179.9° |
| C19 | C18 | C44 | C49 | 55.5° | 0.4° |
| H29 | C29 | H29A | H29B | 120.0° | 120.0° |
| H30 | C30 | H30A | H30B | 120.0° | 120.0° |
| C32 | C33 | N34 | C38 | 121.5° | 120.1° |
| C32 | C33 | N34 | H33 | 122.0° | 120.0° |
| C32 | C33 | C38 | H33 | 122.2° | 120.0° |
| C32 | C33 | N34 | C35 | 144.1° | 155.0° |
| C32 | C33 | N34 | HN34 | 35.9° | 25.0° |
| C32 | C33 | C38 | C39 | 166.0° | 55.1° |
| C32 | C33 | C38 | C40 | 47.9° | 64.8° |
| C32 | C33 | C38 | C43 | 75.0° | 175.2° |
| O37 | C32 | C33 | N34 | 63.5° | 17.2° |
| O37 | C32 | C33 | C38 | 57.0° | 102.9° |
| O37 | C32 | C33 | H33 | 173.5° | 137.1° |
| N34 | C33 | C38 | H33 | 123.2° | 119.9° |
| C33 | N34 | C35 | HN34 | 180.0° | 180.0° |
| C33 | N34 | C35 | O41 | 24.3° | 0.0° |
| C33 | N34 | C35 | O36 | 155.4° | 180.0° |
| N34 | C33 | C38 | C39 | 79.4° | 64.9° |
| N34 | C33 | C38 | C40 | 162.5° | 175.1° |
| N34 | C33 | C38 | C43 | 39.6° | 55.1° |
| C38 | C33 | N34 | C35 | 94.4° | 85.0° |
| C38 | C33 | N34 | HN34 | 85.6° | 95.0° |
| C33 | C38 | C39 | C40 | 120.6° | 120.0° |
| C33 | C38 | C39 | C43 | 122.2° | 120.0° |
| C33 | C38 | C40 | C43 | 124.9° | 120.0° |
| C33 | C38 | C39 | H39 | 180.0° | 64.5° |
| C33 | C38 | C39 | H39A | 60.0° | 175.5° |
| C33 | C38 | C39 | H39B | 60.0° | 55.5° |
| C33 | C38 | C40 | H40 | 180.0° | 52.3° |
| C33 | C38 | C40 | H40A | 60.0° | 172.3° |
| C33 | C38 | C40 | H40B | 60.0° | 67.7° |
| C33 | C38 | C43 | H43 | 180.0° | 60.0° |
| C33 | C38 | C43 | H43A | 60.0° | 180.0° |
| C33 | C38 | C43 | H43B | 60.0° | 60.0° |
| H33 | C33 | N34 | C35 | 22.1° | 35.0° |
| H33 | C33 | N34 | HN34 | 157.9° | 145.0° |
| H33 | C33 | C38 | C39 | 43.8° | 175.2° |
| H33 | C33 | C38 | C40 | 74.3° | 55.2° |
| H33 | C33 | C38 | C43 | 162.8° | 64.8° |
| N34 | C35 | O41 | O36 | 179.7° | 180.0° |
| N34 | C35 | O36 | C42 | 156.0° | 180.0° |
| HN34 | N34 | C35 | O41 | 155.7° | 180.0° |
| HN34 | N34 | C35 | O36 | 24.6° | 0.0° |
| O41 | C35 | O36 | C42 | 24.2° | 0.1° |
| C35 | O36 | C42 | H42 | 180.0° | 60.1° |
| C35 | O36 | C42 | H42A | 60.0° | 60.0° |
| C35 | O36 | C42 | H42B | 60.0° | 180.0° |
| O36 | C42 | H42 | H42A | 120.0° | 120.0° |
| O36 | C42 | H42 | H42B | 120.0° | 120.0° |
| O36 | C42 | H42A | H42B | 120.0° | 120.1° |
| C39 | C38 | C40 | C43 | 116.0° | 120.0° |
| C38 | C39 | H39 | H39A | 120.0° | 120.0° |
| C38 | C39 | H39 | H39B | 120.0° | 120.0° |
| C38 | C39 | H39A | H39B | 120.0° | 120.0° |
| C39 | C38 | C40 | H40 | 60.9° | 172.3° |
| C39 | C38 | C40 | H40A | 179.1° | 67.7° |
| C39 | C38 | C40 | H40B | 59.1° | 52.3° |
| C39 | C38 | C43 | H43 | 60.0° | 60.0° |
| C39 | C38 | C43 | H43A | 59.9° | 60.0° |
| C39 | C38 | C43 | H43B | 180.0° | 180.0° |
| C40 | C38 | C39 | H39 | 59.4° | 55.5° |
| C40 | C38 | C39 | H39A | 60.5° | 64.5° |
| C40 | C38 | C39 | H39B | 179.4° | 175.5° |
| C38 | C40 | H40 | H40A | 120.0° | 120.0° |
| C38 | C40 | H40 | H40B | 120.0° | 120.0° |
| C38 | C40 | H40A | H40B | 120.0° | 120.0° |
| C40 | C38 | C43 | H43 | 55.9° | 180.0° |
| C40 | C38 | C43 | H43A | 175.9° | 60.0° |
| C40 | C38 | C43 | H43B | 64.1° | 60.0° |
| C43 | C38 | C39 | H39 | 57.8° | 175.5° |
| C43 | C38 | C39 | H39A | 177.7° | 55.5° |
| C43 | C38 | C39 | H39B | 62.2° | 64.5° |
| C43 | C38 | C40 | H40 | 55.1° | 67.7° |
| C43 | C38 | C40 | H40A | 64.8° | 52.3° |
| C43 | C38 | C40 | H40B | 175.1° | 172.3° |
| C38 | C43 | H43 | H43A | 120.0° | 120.0° |
| C38 | C43 | H43 | H43B | 120.0° | 120.0° |
| C38 | C43 | H43A | H43B | 120.0° | 120.0° |
| H39 | C39 | H39A | H39B | 120.0° | 120.0° |
| H40 | C40 | H40A | H40B | 120.0° | 120.0° |
| H42 | C42 | H42A | H42B | 120.0° | 119.9° |
| H43 | C43 | H43A | H43B | 120.0° | 120.0° |
| C44 | C45 | N46 | H45 | 180.0° | 179.9° |
| C44 | C45 | N46 | C47 | 0.3° | 0.1° |
| C45 | C44 | C49 | C48 | 0.2° | 0.5° |
| C45 | C44 | C49 | H49 | 179.8° | 179.8° |
| C49 | C44 | C45 | N46 | 0.1° | 0.2° |
| C49 | C44 | C45 | H45 | 179.9° | 179.7° |
| C44 | C49 | C48 | C47 | 0.3° | 0.5° |
| C44 | C49 | C48 | H49 | 180.0° | 179.7° |
| C44 | C49 | C48 | H48 | 179.6° | 179.7° |
| C45 | N46 | C47 | C48 | 0.2° | 0.1° |
| C45 | N46 | C47 | H47 | 179.8° | 180.0° |
| H45 | C45 | N46 | C47 | 179.7° | 180.0° |
| N46 | C47 | C48 | H47 | 180.0° | 179.9° |
| N46 | C47 | C48 | C49 | 0.1° | 0.3° |
| N46 | C47 | C48 | H48 | 179.8° | 180.0° |
| C47 | C48 | C49 | H48 | 180.0° | 179.7° |
| C47 | C48 | C49 | H49 | 179.6° | 179.7° |
| H47 | C47 | C48 | C49 | 179.9° | 179.7° |
| H47 | C47 | C48 | H48 | 0.1° | 0.1° |
| H48 | C48 | C49 | H49 | 0.4° | 0.0° |
| H50 | C50 | H50A | H50B | 120.0° | 120.0° |
