CLJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C6 | sing | 1.50Å | 1.50Å | |
| C1 | O1 | doub | 1.21Å | 1.18Å | |
| N1 | C2 | sing | 1.40Å | 1.31Å | |
| N1 | C7 | sing | 1.35Å | 1.32Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| S1 | S2 | sing | 2.05Å | 1.94Å | |
| C2 | C1 | sing | 1.41Å | 1.44Å | |
| N2 | O12 | sing | 1.46Å | 1.19Å | |
| N2 | HN2 | sing | 1.01Å | 1.00Å | |
| O2 | C7 | doub | 1.22Å | 1.20Å | |
| S2 | S3 | sing | 2.05Å | 1.94Å | |
| C3 | C2 | doub | 1.35Å | 1.32Å | |
| C3 | C4 | sing | 1.42Å | 1.46Å | |
| O3 | C8 | sing | 1.45Å | 1.41Å | |
| C4 | C5 | sing | 1.51Å | 1.49Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| S4 | C27 | sing | 1.76Å | 1.65Å | |
| C5 | O4 | sing | 1.42Å | 1.40Å | |
| C5 | C9 | sing | 1.49Å | 1.44Å | |
| C5 | C6 | sing | 1.52Å | 1.51Å | |
| O5 | C15 | sing | 1.43Å | 1.40Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C7 | O3 | sing | 1.35Å | 1.41Å | |
| O7 | C25 | sing | 1.43Å | 1.38Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C8 | H8B | sing | 1.09Å | 1.10Å | |
| O8 | C22 | sing | 1.36Å | 1.35Å | |
| O8 | C26 | sing | 1.43Å | 1.41Å | |
| C9 | C10 | trip | 1.20Å | 1.16Å | |
| O9 | C27 | doub | 1.22Å | 1.21Å | |
| O10 | C30 | sing | 1.43Å | 1.38Å | |
| C11 | C10 | sing | 1.44Å | 1.42Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| O11 | HO11 | sing | 0.97Å | 0.95Å | |
| C12 | C11 | doub | 1.35Å | 1.30Å | |
| C12 | H12 | sing | 1.09Å | 1.08Å | |
| O12 | C31 | sing | 1.43Å | 1.40Å | |
| C13 | C12 | sing | 1.43Å | 1.38Å | |
| O13 | C36 | sing | 1.43Å | 1.37Å | |
| O13 | C37 | sing | 1.43Å | 1.37Å | |
| C14 | C13 | trip | 1.19Å | 1.14Å | |
| O14 | HO14 | sing | 0.97Å | 0.95Å | |
| C15 | C3 | sing | 1.51Å | 1.51Å | |
| C15 | C14 | sing | 1.49Å | 1.42Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| O15 | C39 | sing | 1.43Å | 1.39Å | |
| O15 | HO15 | sing | 0.97Å | 0.95Å | |
| C16 | C4 | doub | 1.34Å | 1.32Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | S1 | sing | 1.81Å | 1.72Å | |
| C17 | C16 | sing | 1.51Å | 1.49Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C18 | S3 | sing | 1.81Å | 1.74Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C18 | H18B | sing | 1.09Å | 1.10Å | |
| C19 | I1 | sing | 2.09Å | 2.09Å | |
| C19 | C20 | sing | 1.39Å | 1.42Å | Aromatic |
| C20 | O6 | sing | 1.36Å | 1.34Å | |
| C21 | O7 | sing | 1.36Å | 1.35Å | |
| C21 | C20 | doub | 1.39Å | 1.37Å | Aromatic |
| C22 | C21 | sing | 1.39Å | 1.33Å | Aromatic |
| C23 | C22 | doub | 1.40Å | 1.37Å | Aromatic |
| C23 | C24 | sing | 1.40Å | 1.39Å | Aromatic |
| C24 | C19 | doub | 1.38Å | 1.41Å | Aromatic |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C25 | H25B | sing | 1.09Å | 1.10Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C26 | H26A | sing | 1.09Å | 1.10Å | |
| C26 | H26B | sing | 1.09Å | 1.10Å | |
| C27 | C23 | sing | 1.47Å | 1.49Å | |
| C28 | C24 | sing | 1.51Å | 1.52Å | |
| C28 | H28 | sing | 1.09Å | 1.10Å | |
| C28 | H28A | sing | 1.09Å | 1.10Å | |
| C28 | H28B | sing | 1.09Å | 1.10Å | |
| C29 | S4 | sing | 1.81Å | 1.76Å | |
| C29 | C30 | sing | 1.53Å | 1.54Å | |
| C29 | H29 | sing | 1.09Å | 1.10Å | |
| C30 | C34 | sing | 1.53Å | 1.50Å | |
| C30 | H30 | sing | 1.09Å | 1.10Å | |
| C31 | O10 | sing | 1.43Å | 1.39Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| C32 | C31 | sing | 1.53Å | 1.51Å | |
| C32 | C33 | sing | 1.53Å | 1.49Å | |
| C32 | H32 | sing | 1.09Å | 1.10Å | |
| C32 | H32A | sing | 1.09Å | 1.10Å | |
| C33 | O11 | sing | 1.43Å | 1.41Å | |
| C33 | C29 | sing | 1.53Å | 1.52Å | |
| C33 | H33 | sing | 1.09Å | 1.10Å | |
| C34 | H34 | sing | 1.09Å | 1.10Å | |
| C34 | H34A | sing | 1.09Å | 1.10Å | |
| C34 | H34B | sing | 1.09Å | 1.10Å | |
| C35 | N2 | sing | 1.47Å | 1.41Å | |
| C35 | C36 | sing | 1.53Å | 1.50Å | |
| C35 | H35 | sing | 1.09Å | 1.10Å | |
| C36 | C40 | sing | 1.53Å | 1.52Å | |
| C36 | H36 | sing | 1.09Å | 1.10Å | |
| C37 | O5 | sing | 1.43Å | 1.38Å | |
| C37 | H37 | sing | 1.09Å | 1.10Å | |
| C38 | O14 | sing | 1.43Å | 1.40Å | |
| C38 | C37 | sing | 1.53Å | 1.50Å | |
| C38 | H38 | sing | 1.09Å | 1.10Å | |
| C39 | C35 | sing | 1.53Å | 1.50Å | |
| C39 | C38 | sing | 1.53Å | 1.52Å | |
| C39 | H39 | 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 | |
| O6 | C41 | sing | 1.43Å | 1.43Å | |
| C41 | O16 | sing | 1.43Å | 1.43Å | |
| C41 | C42 | sing | 1.53Å | 1.54Å | |
| C42 | C43 | sing | 1.53Å | 1.54Å | |
| O16 | C44 | sing | 1.43Å | 1.43Å | |
| C43 | C45 | sing | 1.53Å | 1.54Å | |
| C45 | C44 | sing | 1.53Å | 1.60Å | |
| C42 | O17 | sing | 1.43Å | 1.43Å | |
| C45 | O18 | sing | 1.43Å | 1.43Å | |
| C43 | O19 | sing | 1.43Å | 1.43Å | |
| O19 | C46 | sing | 1.43Å | 1.43Å | |
| C41 | H47 | sing | 1.09Å | 1.10Å | |
| C42 | H48 | sing | 1.09Å | 1.10Å | |
| C43 | H49 | sing | 1.09Å | 1.10Å | |
| C44 | C47 | sing | 1.53Å | 1.54Å | |
| C44 | H50 | sing | 1.09Å | 1.10Å | |
| C45 | H51 | sing | 1.09Å | 1.10Å | |
| O17 | H52 | sing | 0.97Å | 0.95Å | |
| O18 | H53 | sing | 0.97Å | 0.95Å | |
| C46 | H54 | sing | 1.09Å | 1.10Å | |
| C46 | H55 | sing | 1.09Å | 1.10Å | |
| C46 | H56 | sing | 1.09Å | 1.10Å | |
| C47 | H57 | sing | 1.09Å | 1.10Å | |
| C47 | H58 | sing | 1.09Å | 1.10Å | |
| C47 | H59 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | O1 | 118.0° | 118.4° |
| C6 | C1 | C2 | 118.9° | 123.3° |
| C1 | C6 | C5 | 113.0° | 112.8° |
| C1 | C6 | H6 | 108.3° | 108.8° |
| C1 | C6 | H6A | 108.3° | 108.7° |
| O1 | C1 | C2 | 123.2° | 118.4° |
| C2 | N1 | C7 | 126.8° | 120.0° |
| C2 | N1 | HN1 | 116.6° | 120.0° |
| N1 | C2 | C1 | 121.7° | 119.9° |
| N1 | C2 | C3 | 119.5° | 120.0° |
| C7 | N1 | HN1 | 116.6° | 119.9° |
| N1 | C7 | O2 | 125.5° | 120.0° |
| N1 | C7 | O3 | 126.4° | 120.0° |
| S1 | S2 | S3 | 102.3° | 103.0° |
| S2 | S1 | C17 | 101.5° | 103.0° |
| C1 | C2 | C3 | 118.8° | 120.1° |
| O12 | N2 | HN2 | 103.9° | 111.1° |
| N2 | O12 | C31 | 124.2° | 114.0° |
| O12 | N2 | C35 | 127.4° | 111.0° |
| HN2 | N2 | C35 | 103.9° | 111.0° |
| O2 | C7 | O3 | 108.1° | 120.0° |
| S2 | S3 | C18 | 109.0° | 103.0° |
| C2 | C3 | C4 | 117.0° | 120.0° |
| C2 | C3 | C15 | 122.9° | 121.0° |
| C3 | C4 | C5 | 110.3° | 119.4° |
| C4 | C3 | C15 | 120.0° | 118.8° |
| C3 | C4 | C16 | 132.4° | 120.3° |
| C8 | O3 | C7 | 112.6° | 117.0° |
| O3 | C8 | H8 | 109.5° | 109.5° |
| O3 | C8 | H8A | 109.5° | 109.5° |
| O3 | C8 | H8B | 109.4° | 109.5° |
| C4 | C5 | O4 | 115.6° | 110.0° |
| C4 | C5 | C9 | 116.9° | 106.3° |
| C4 | C5 | C6 | 100.2° | 110.5° |
| C5 | C4 | C16 | 117.2° | 120.3° |
| HO4 | O4 | C5 | 109.5° | 114.0° |
| S4 | C27 | O9 | 123.7° | 120.0° |
| S4 | C27 | C23 | 113.4° | 120.0° |
| C27 | S4 | C29 | 102.5° | 100.0° |
| O4 | C5 | C9 | 105.0° | 109.5° |
| O4 | C5 | C6 | 108.4° | 110.9° |
| C9 | C5 | C6 | 110.5° | 109.6° |
| C5 | C9 | C10 | 170.0° | 150.9° |
| C5 | C6 | H6 | 108.3° | 108.6° |
| C5 | C6 | H6A | 108.3° | 109.0° |
| O5 | C15 | C3 | 116.9° | 110.1° |
| O5 | C15 | C14 | 109.9° | 110.2° |
| O5 | C15 | H15 | 101.5° | 110.1° |
| C15 | O5 | C37 | 120.2° | 114.0° |
| H6 | C6 | H6A | 110.6° | 108.7° |
| C25 | O7 | C21 | 125.4° | 117.0° |
| O7 | C25 | H25 | 109.5° | 109.5° |
| O7 | C25 | H25A | 109.5° | 109.5° |
| O7 | C25 | H25B | 109.4° | 109.5° |
| H8 | C8 | H8A | 109.4° | 109.5° |
| H8 | C8 | H8B | 109.5° | 109.4° |
| H8A | C8 | H8B | 109.5° | 109.5° |
| C22 | O8 | C26 | 125.0° | 117.0° |
| O8 | C22 | C21 | 116.2° | 120.2° |
| O8 | C22 | C23 | 123.4° | 120.1° |
| O8 | C26 | H26 | 109.5° | 109.5° |
| O8 | C26 | H26A | 109.4° | 109.5° |
| O8 | C26 | H26B | 109.5° | 109.5° |
| C9 | C10 | C11 | 166.0° | 158.6° |
| O9 | C27 | C23 | 122.9° | 120.0° |
| O10 | C30 | C29 | 115.8° | 109.4° |
| O10 | C30 | C34 | 104.5° | 109.5° |
| O10 | C30 | H30 | 109.2° | 109.4° |
| C30 | O10 | C31 | 116.6° | 114.1° |
| C10 | C11 | H11 | 120.0° | 119.1° |
| C10 | C11 | C12 | 120.0° | 121.4° |
| H11 | C11 | C12 | 120.0° | 119.5° |
| HO11 | O11 | C33 | 109.5° | 113.9° |
| C11 | C12 | H12 | 120.0° | 119.1° |
| C11 | C12 | C13 | 120.0° | 121.8° |
| H12 | C12 | C13 | 120.0° | 119.1° |
| O12 | C31 | O10 | 110.6° | 109.5° |
| O12 | C31 | H31 | 116.6° | 109.5° |
| O12 | C31 | C32 | 98.2° | 109.5° |
| C12 | C13 | C14 | 166.0° | 169.3° |
| C36 | O13 | C37 | 112.5° | 114.1° |
| O13 | C36 | C35 | 106.7° | 109.4° |
| O13 | C36 | C40 | 108.7° | 109.5° |
| O13 | C36 | H36 | 113.4° | 109.5° |
| O13 | C37 | O5 | 102.4° | 109.5° |
| O13 | C37 | H37 | 115.2° | 109.4° |
| O13 | C37 | C38 | 107.9° | 109.4° |
| C13 | C14 | C15 | 169.9° | 153.0° |
| HO14 | O14 | C38 | 109.5° | 114.0° |
| C3 | C15 | C14 | 99.7° | 106.1° |
| C3 | C15 | H15 | 111.4° | 110.1° |
| C14 | C15 | H15 | 118.2° | 110.2° |
| C39 | O15 | HO15 | 109.5° | 114.0° |
| O15 | C39 | C35 | 102.6° | 109.5° |
| O15 | C39 | C38 | 116.3° | 109.5° |
| O15 | C39 | H39 | 111.7° | 109.5° |
| C4 | C16 | H16 | 116.4° | 120.0° |
| C4 | C16 | C17 | 127.1° | 120.0° |
| H16 | C16 | C17 | 116.4° | 120.0° |
| S1 | C17 | C16 | 102.1° | 109.5° |
| S1 | C17 | H17 | 112.0° | 109.5° |
| S1 | C17 | H17A | 112.0° | 109.5° |
| C16 | C17 | H17 | 112.0° | 109.5° |
| C16 | C17 | H17A | 112.0° | 109.4° |
| H17 | C17 | H17A | 106.8° | 109.4° |
| S3 | C18 | H18 | 109.5° | 109.5° |
| S3 | C18 | H18A | 109.4° | 109.5° |
| S3 | C18 | H18B | 109.5° | 109.5° |
| H18 | C18 | H18A | 109.5° | 109.4° |
| H18 | C18 | H18B | 109.4° | 109.5° |
| H18A | C18 | H18B | 109.5° | 109.5° |
| I1 | C19 | C20 | 119.5° | 119.9° |
| I1 | C19 | C24 | 123.0° | 119.9° |
| C19 | C20 | O6 | 121.1° | 119.9° |
| C19 | C20 | C21 | 121.8° | 120.2° |
| C20 | C19 | C24 | 117.5° | 120.2° |
| O6 | C20 | C21 | 117.0° | 119.9° |
| C20 | O6 | C41 | 126.8° | 117.0° |
| O7 | C21 | C20 | 127.5° | 120.0° |
| O7 | C21 | C22 | 112.5° | 120.0° |
| C20 | C21 | C22 | 119.9° | 120.0° |
| C21 | C22 | C23 | 120.3° | 119.7° |
| C22 | C23 | C24 | 122.9° | 119.8° |
| C22 | C23 | C27 | 112.2° | 120.1° |
| C23 | C24 | C19 | 117.5° | 120.1° |
| C24 | C23 | C27 | 124.7° | 120.2° |
| C23 | C24 | C28 | 121.0° | 120.0° |
| C19 | C24 | C28 | 121.5° | 120.0° |
| H25 | C25 | H25A | 109.5° | 109.5° |
| H25 | C25 | H25B | 109.5° | 109.4° |
| H25A | C25 | H25B | 109.5° | 109.4° |
| H26 | C26 | H26A | 109.5° | 109.4° |
| H26 | C26 | H26B | 109.5° | 109.5° |
| H26A | C26 | H26B | 109.5° | 109.4° |
| C24 | C28 | H28 | 109.5° | 109.5° |
| C24 | C28 | H28A | 109.4° | 109.5° |
| C24 | C28 | H28B | 109.5° | 109.4° |
| H28 | C28 | H28A | 109.5° | 109.5° |
| H28 | C28 | H28B | 109.5° | 109.5° |
| H28A | C28 | H28B | 109.5° | 109.5° |
| S4 | C29 | C30 | 117.5° | 109.5° |
| S4 | C29 | H29 | 102.9° | 109.5° |
| S4 | C29 | C33 | 111.3° | 109.5° |
| C30 | C29 | H29 | 102.6° | 109.5° |
| C29 | C30 | C34 | 110.9° | 109.5° |
| C29 | C30 | H30 | 102.5° | 109.5° |
| C30 | C29 | C33 | 111.6° | 109.2° |
| H29 | C29 | C33 | 110.0° | 109.5° |
| C34 | C30 | H30 | 114.3° | 109.5° |
| C30 | C34 | H34 | 109.5° | 109.5° |
| C30 | C34 | H34A | 109.4° | 109.4° |
| C30 | C34 | H34B | 109.5° | 109.4° |
| O10 | C31 | H31 | 104.4° | 109.5° |
| O10 | C31 | C32 | 111.6° | 109.4° |
| H31 | C31 | C32 | 115.6° | 109.5° |
| C31 | C32 | C33 | 117.9° | 109.2° |
| C31 | C32 | H32 | 106.7° | 109.5° |
| C31 | C32 | H32A | 106.8° | 109.6° |
| C33 | C32 | H32 | 106.8° | 109.5° |
| C33 | C32 | H32A | 106.8° | 109.5° |
| C32 | C33 | O11 | 111.8° | 109.5° |
| C32 | C33 | C29 | 106.5° | 109.0° |
| C32 | C33 | H33 | 112.2° | 109.6° |
| H32 | C32 | H32A | 112.0° | 109.5° |
| O11 | C33 | C29 | 115.2° | 109.5° |
| O11 | C33 | H33 | 102.8° | 109.5° |
| C29 | C33 | H33 | 108.5° | 109.7° |
| H34 | C34 | H34A | 109.5° | 109.5° |
| H34 | C34 | H34B | 109.4° | 109.5° |
| H34A | C34 | H34B | 109.5° | 109.5° |
| N2 | C35 | C36 | 104.7° | 109.5° |
| N2 | C35 | H35 | 122.4° | 109.5° |
| N2 | C35 | C39 | 92.0° | 109.6° |
| C36 | C35 | H35 | 108.3° | 109.5° |
| C35 | C36 | C40 | 113.9° | 109.5° |
| C35 | C36 | H36 | 108.2° | 109.5° |
| C36 | C35 | C39 | 109.2° | 109.2° |
| H35 | C35 | C39 | 118.6° | 109.6° |
| C40 | C36 | H36 | 106.1° | 109.5° |
| C36 | C40 | H40 | 109.5° | 109.5° |
| C36 | C40 | H40A | 109.5° | 109.5° |
| C36 | C40 | H40B | 109.5° | 109.4° |
| O5 | C37 | H37 | 113.0° | 109.5° |
| O5 | C37 | C38 | 110.3° | 109.5° |
| H37 | C37 | C38 | 107.9° | 109.5° |
| O14 | C38 | C37 | 106.4° | 109.5° |
| O14 | C38 | H38 | 108.3° | 109.5° |
| O14 | C38 | C39 | 113.3° | 109.5° |
| C37 | C38 | H38 | 114.2° | 109.5° |
| C37 | C38 | C39 | 107.3° | 109.2° |
| H38 | C38 | C39 | 107.4° | 109.6° |
| C35 | C39 | C38 | 114.8° | 109.1° |
| C35 | C39 | H39 | 113.4° | 109.5° |
| C38 | C39 | H39 | 98.7° | 109.6° |
| H40 | C40 | H40A | 109.5° | 109.5° |
| H40 | C40 | H40B | 109.4° | 109.5° |
| H40A | C40 | H40B | 109.5° | 109.5° |
| O6 | C41 | O16 | 108.9° | 109.5° |
| O6 | C41 | C42 | 127.4° | 109.5° |
| O6 | C41 | H47 | 94.9° | 109.5° |
| O16 | C41 | C42 | 105.0° | 109.4° |
| C41 | O16 | C44 | 122.8° | 114.1° |
| O16 | C41 | H47 | 122.0° | 109.5° |
| C41 | C42 | C43 | 123.5° | 109.1° |
| C41 | C42 | O17 | 117.7° | 109.5° |
| C42 | C41 | H47 | 99.8° | 109.5° |
| C41 | C42 | H48 | 88.9° | 109.5° |
| C42 | C43 | C45 | 118.2° | 109.0° |
| C43 | C42 | O17 | 96.6° | 109.5° |
| C42 | C43 | O19 | 97.9° | 109.5° |
| C43 | C42 | H48 | 112.8° | 109.5° |
| C42 | C43 | H49 | 105.2° | 109.6° |
| O16 | C44 | C45 | 124.8° | 109.4° |
| O16 | C44 | C47 | 100.6° | 109.5° |
| O16 | C44 | H50 | 104.6° | 109.5° |
| C43 | C45 | C44 | 97.6° | 109.1° |
| C43 | C45 | O18 | 117.3° | 109.6° |
| C45 | C43 | O19 | 77.8° | 109.5° |
| C45 | C43 | H49 | 119.9° | 109.6° |
| C43 | C45 | H51 | 107.1° | 109.5° |
| C44 | C45 | O18 | 87.0° | 109.5° |
| C45 | C44 | C47 | 106.1° | 109.5° |
| C45 | C44 | H50 | 99.1° | 109.5° |
| C44 | C45 | H51 | 131.6° | 109.5° |
| O17 | C42 | H48 | 119.3° | 109.6° |
| C42 | O17 | H52 | 109.5° | 114.0° |
| O18 | C45 | H51 | 115.4° | 109.6° |
| C45 | O18 | H53 | 109.5° | 114.0° |
| C43 | O19 | C46 | 135.0° | 114.0° |
| O19 | C43 | H49 | 136.4° | 109.6° |
| O19 | C46 | H54 | 109.5° | 109.4° |
| O19 | C46 | H55 | 109.4° | 109.5° |
| O19 | C46 | H56 | 109.5° | 109.5° |
| C47 | C44 | H50 | 123.9° | 109.5° |
| C44 | C47 | H57 | 109.5° | 109.5° |
| C44 | C47 | H58 | 109.4° | 109.5° |
| C44 | C47 | H59 | 109.4° | 109.5° |
| H54 | C46 | H55 | 109.5° | 109.5° |
| H54 | C46 | H56 | 109.4° | 109.5° |
| H55 | C46 | H56 | 109.5° | 109.5° |
| H57 | C47 | H58 | 109.4° | 109.5° |
| H57 | C47 | H59 | 109.5° | 109.5° |
| H58 | C47 | H59 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | O1 | C2 | 179.6° | 179.7° |
| C6 | C1 | C2 | N1 | 165.7° | 179.4° |
| C6 | C1 | C2 | C3 | 15.7° | 0.7° |
| C1 | C6 | C5 | C4 | 52.4° | 37.3° |
| C1 | C6 | C5 | O4 | 173.9° | 159.5° |
| C1 | C6 | C5 | C9 | 71.6° | 79.5° |
| C1 | C6 | C5 | H6 | 120.0° | 120.7° |
| C1 | C6 | C5 | H6A | 120.0° | 120.9° |
| C1 | C6 | H6 | H6A | 118.6° | 118.3° |
| O1 | C1 | C2 | N1 | 14.7° | 1.0° |
| O1 | C1 | C2 | C3 | 163.9° | 179.0° |
| O1 | C1 | C6 | C5 | 167.8° | 161.7° |
| O1 | C1 | C6 | H6 | 72.2° | 77.6° |
| O1 | C1 | C6 | H6A | 47.8° | 40.7° |
| C2 | N1 | C7 | HN1 | 180.0° | 179.9° |
| N1 | C2 | C1 | C3 | 178.6° | 180.0° |
| C2 | N1 | C7 | O2 | 179.4° | 4.9° |
| N1 | C2 | C3 | C4 | 175.8° | 177.9° |
| C2 | N1 | C7 | O3 | 1.6° | 175.1° |
| N1 | C2 | C3 | C15 | 9.0° | 7.0° |
| C7 | N1 | C2 | C1 | 69.6° | 59.5° |
| N1 | C7 | O2 | O3 | 179.2° | 179.9° |
| C7 | N1 | C2 | C3 | 111.8° | 120.5° |
| N1 | C7 | O3 | C8 | 178.4° | 180.0° |
| HN1 | N1 | C2 | C1 | 110.4° | 120.6° |
| HN1 | N1 | C7 | O2 | 0.6° | 175.2° |
| HN1 | N1 | C2 | C3 | 68.2° | 59.4° |
| HN1 | N1 | C7 | O3 | 178.4° | 4.9° |
| S2 | S1 | C17 | C16 | 76.1° | 70.0° |
| S2 | S1 | C17 | H17 | 43.9° | 170.0° |
| S2 | S1 | C17 | H17A | 163.9° | 50.0° |
| S1 | S2 | S3 | C18 | 82.7° | 95.0° |
| C1 | C2 | C3 | C4 | 2.9° | 2.1° |
| C2 | C1 | C6 | C5 | 12.6° | 18.6° |
| C2 | C1 | C6 | H6 | 107.4° | 102.0° |
| C2 | C1 | C6 | H6A | 132.6° | 139.7° |
| C1 | C2 | C3 | C15 | 172.3° | 173.0° |
| O12 | N2 | HN2 | C35 | 134.9° | 124.0° |
| N2 | O12 | C31 | O10 | 60.8° | 90.0° |
| N2 | O12 | C31 | H31 | 58.2° | 30.0° |
| N2 | O12 | C31 | C32 | 177.7° | 150.0° |
| O12 | N2 | C35 | C36 | 68.4° | 60.0° |
| O12 | N2 | C35 | H35 | 55.1° | 179.8° |
| O12 | N2 | C35 | C39 | 178.8° | 59.6° |
| HN2 | N2 | O12 | C31 | 115.7° | 56.0° |
| HN2 | N2 | C35 | C36 | 171.6° | 64.0° |
| HN2 | N2 | C35 | H35 | 64.9° | 56.1° |
| HN2 | N2 | C35 | C39 | 61.2° | 176.3° |
| O2 | C7 | O3 | C8 | 2.4° | 0.1° |
| S3 | S2 | S1 | C17 | 116.5° | 95.0° |
| S2 | S3 | C18 | H18 | 180.0° | 180.0° |
| S2 | S3 | C18 | H18A | 60.0° | 60.0° |
| S2 | S3 | C18 | H18B | 60.0° | 60.0° |
| C2 | C3 | C4 | C15 | 175.4° | 175.2° |
| C2 | C3 | C4 | C5 | 50.2° | 25.4° |
| C2 | C3 | C15 | O5 | 168.4° | 133.0° |
| C2 | C3 | C15 | C14 | 73.3° | 107.7° |
| C2 | C3 | C15 | H15 | 52.3° | 11.5° |
| C2 | C3 | C4 | C16 | 125.9° | 154.7° |
| C3 | C4 | C5 | C16 | 176.8° | 180.0° |
| C3 | C4 | C5 | O4 | 171.3° | 165.6° |
| C3 | C4 | C5 | C9 | 46.9° | 75.9° |
| C3 | C4 | C5 | C6 | 72.4° | 42.9° |
| C4 | C3 | C15 | O5 | 16.5° | 51.8° |
| C4 | C3 | C15 | C14 | 101.8° | 67.4° |
| C4 | C3 | C15 | H15 | 132.6° | 173.3° |
| C3 | C4 | C16 | H16 | 178.6° | 138.1° |
| C3 | C4 | C16 | C17 | 1.4° | 41.9° |
| O3 | C8 | H8 | H8A | 120.0° | 120.1° |
| O3 | C8 | H8 | H8B | 120.0° | 120.0° |
| O3 | C8 | H8A | H8B | 120.0° | 120.0° |
| C4 | C5 | O4 | HO4 | 180.0° | 180.0° |
| C4 | C5 | O4 | C9 | 130.4° | 116.4° |
| C4 | C5 | O4 | C6 | 111.5° | 122.5° |
| C4 | C5 | C9 | C6 | 113.7° | 119.4° |
| C4 | C5 | C6 | H6 | 67.6° | 83.5° |
| C4 | C5 | C6 | H6A | 172.4° | 158.2° |
| C4 | C5 | C9 | C10 | 9.7° | 8.6° |
| C5 | C4 | C3 | C15 | 125.1° | 149.9° |
| C5 | C4 | C16 | H16 | 2.7° | 41.8° |
| C5 | C4 | C16 | C17 | 177.3° | 138.2° |
| HO4 | O4 | C5 | C9 | 49.6° | 63.6° |
| HO4 | O4 | C5 | C6 | 68.5° | 57.5° |
| S4 | C27 | O9 | C23 | 177.9° | 179.9° |
| S4 | C27 | C23 | C22 | 88.3° | 90.0° |
| S4 | C27 | C23 | C24 | 86.6° | 90.2° |
| C27 | S4 | C29 | C30 | 97.6° | 169.5° |
| C27 | S4 | C29 | H29 | 14.2° | 49.4° |
| C27 | S4 | C29 | C33 | 131.9° | 70.7° |
| O4 | C5 | C9 | C6 | 116.7° | 121.9° |
| O4 | C5 | C6 | H6 | 53.9° | 38.7° |
| O4 | C5 | C6 | H6A | 66.1° | 79.6° |
| O4 | C5 | C9 | C10 | 139.4° | 110.2° |
| O4 | C5 | C4 | C16 | 11.8° | 14.4° |
| C9 | C5 | C6 | H6 | 168.4° | 159.8° |
| C9 | C5 | C6 | H6A | 48.4° | 41.4° |
| C5 | C9 | C10 | C11 | 0.4° | 49.6° |
| C9 | C5 | C4 | C16 | 136.2° | 104.0° |
| C5 | C6 | H6 | H6A | 118.5° | 118.5° |
| C6 | C5 | C9 | C10 | 104.0° | 128.0° |
| C6 | C5 | C4 | C16 | 104.5° | 137.2° |
| C15 | O5 | C37 | O13 | 132.9° | 66.5° |
| O5 | C15 | C14 | C13 | 98.5° | 119.7° |
| O5 | C15 | C3 | C14 | 118.3° | 119.2° |
| O5 | C15 | C3 | H15 | 116.1° | 121.6° |
| O5 | C15 | C14 | H15 | 115.8° | 121.7° |
| C15 | O5 | C37 | H37 | 8.4° | 53.4° |
| C15 | O5 | C37 | C38 | 112.4° | 173.5° |
| C7 | O3 | C8 | H8 | 180.0° | 180.0° |
| C7 | O3 | C8 | H8A | 60.0° | 60.0° |
| C7 | O3 | C8 | H8B | 60.0° | 60.0° |
| C25 | O7 | C21 | C20 | 29.2° | 85.3° |
| C25 | O7 | C21 | C22 | 152.1° | 94.8° |
| O7 | C25 | H25 | H25A | 120.0° | 120.1° |
| O7 | C25 | H25 | H25B | 120.0° | 120.0° |
| O7 | C25 | H25A | H25B | 120.0° | 120.0° |
| H8 | C8 | H8A | H8B | 120.0° | 119.9° |
| O8 | C22 | C21 | O7 | 2.9° | 0.1° |
| O8 | C22 | C21 | C20 | 178.3° | 180.0° |
| O8 | C22 | C21 | C23 | 175.9° | 179.9° |
| O8 | C22 | C23 | C24 | 179.8° | 179.8° |
| C22 | O8 | C26 | H26 | 180.0° | 55.0° |
| C22 | O8 | C26 | H26A | 60.0° | 65.0° |
| C22 | O8 | C26 | H26B | 60.0° | 175.0° |
| O8 | C22 | C23 | C27 | 5.2° | 0.0° |
| C26 | O8 | C22 | C21 | 83.2° | 85.0° |
| C26 | O8 | C22 | C23 | 101.1° | 95.1° |
| O8 | C26 | H26 | H26A | 120.0° | 120.0° |
| O8 | C26 | H26 | H26B | 120.0° | 120.0° |
| O8 | C26 | H26A | H26B | 120.0° | 120.0° |
| C9 | C10 | C11 | H11 | 179.7° | 104.5° |
| C9 | C10 | C11 | C12 | 0.3° | 75.4° |
| O9 | C27 | C23 | C22 | 89.8° | 90.0° |
| O9 | C27 | C23 | C24 | 95.3° | 89.7° |
| O9 | C27 | S4 | C29 | 1.2° | 4.3° |
| C30 | O10 | C31 | O12 | 154.3° | 178.9° |
| O10 | C30 | C29 | S4 | 179.4° | 177.5° |
| O10 | C30 | C29 | C34 | 118.8° | 120.0° |
| O10 | C30 | C29 | H30 | 118.8° | 119.9° |
| O10 | C30 | C29 | H29 | 67.4° | 62.4° |
| O10 | C30 | C34 | H30 | 119.3° | 119.9° |
| C30 | O10 | C31 | H31 | 79.5° | 58.8° |
| C30 | O10 | C31 | C32 | 46.1° | 61.1° |
| O10 | C30 | C29 | C33 | 50.3° | 57.6° |
| O10 | C30 | C34 | H34 | 180.0° | 54.8° |
| O10 | C30 | C34 | H34A | 60.0° | 174.8° |
| O10 | C30 | C34 | H34B | 60.0° | 65.2° |
| C10 | C11 | H11 | C12 | 180.0° | 179.9° |
| C10 | C11 | C12 | H12 | 180.0° | 179.4° |
| C10 | C11 | C12 | C13 | 0.1° | 0.7° |
| H11 | C11 | C12 | H12 | 0.0° | 0.5° |
| H11 | C11 | C12 | C13 | 179.9° | 179.5° |
| HO11 | O11 | C33 | C32 | 180.0° | 60.0° |
| HO11 | O11 | C33 | C29 | 58.3° | 179.5° |
| HO11 | O11 | C33 | H33 | 59.5° | 60.2° |
| C11 | C12 | H12 | C13 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.0° | 66.2° |
| H12 | C12 | C13 | C14 | 180.0° | 113.8° |
| O12 | C31 | O10 | H31 | 126.2° | 120.1° |
| O12 | C31 | O10 | C32 | 108.2° | 120.0° |
| O12 | C31 | H31 | C32 | 114.7° | 120.0° |
| O12 | C31 | C32 | C33 | 165.7° | 177.5° |
| O12 | C31 | C32 | H32 | 74.3° | 62.5° |
| O12 | C31 | C32 | H32A | 45.7° | 57.7° |
| C31 | O12 | N2 | C35 | 124.3° | 180.0° |
| C12 | C13 | C14 | C15 | 0.1° | 64.8° |
| O13 | C36 | C35 | N2 | 152.2° | 177.5° |
| O13 | C36 | C35 | C40 | 119.9° | 120.0° |
| O13 | C36 | C35 | H36 | 122.4° | 120.0° |
| O13 | C36 | C35 | H35 | 75.7° | 62.4° |
| O13 | C36 | C40 | H36 | 122.3° | 120.0° |
| C36 | O13 | C37 | O5 | 170.3° | 178.9° |
| C36 | O13 | C37 | H37 | 47.3° | 58.9° |
| C36 | O13 | C37 | C38 | 73.3° | 61.1° |
| O13 | C36 | C35 | C39 | 54.8° | 57.6° |
| O13 | C36 | C40 | H40 | 180.0° | 60.0° |
| O13 | C36 | C40 | H40A | 60.0° | 180.0° |
| O13 | C36 | C40 | H40B | 60.0° | 60.0° |
| C37 | O13 | C36 | C35 | 71.7° | 61.1° |
| C37 | O13 | C36 | C40 | 165.1° | 178.9° |
| C37 | O13 | C36 | H36 | 47.3° | 58.9° |
| O13 | C37 | O5 | H37 | 124.5° | 120.0° |
| O13 | C37 | O5 | C38 | 114.7° | 120.0° |
| O13 | C37 | H37 | C38 | 120.6° | 120.0° |
| O13 | C37 | C38 | O14 | 177.4° | 177.5° |
| O13 | C37 | C38 | H38 | 63.2° | 62.4° |
| O13 | C37 | C38 | C39 | 55.7° | 57.6° |
| C13 | C14 | C15 | C3 | 24.8° | 0.5° |
| C13 | C14 | C15 | H15 | 145.6° | 118.6° |
| HO14 | O14 | C38 | C37 | 180.0° | 55.0° |
| HO14 | O14 | C38 | H38 | 56.8° | 65.1° |
| HO14 | O14 | C38 | C39 | 62.3° | 174.7° |
| C3 | C15 | C14 | H15 | 120.8° | 119.1° |
| C15 | C3 | C4 | C16 | 58.7° | 30.1° |
| C3 | C15 | O5 | C37 | 101.7° | 152.9° |
| C14 | C15 | O5 | C37 | 10.9° | 90.4° |
| H15 | C15 | O5 | C37 | 136.8° | 31.4° |
| O15 | C39 | C35 | N2 | 79.9° | 63.3° |
| O15 | C39 | C35 | C36 | 173.8° | 176.8° |
| O15 | C39 | C35 | H35 | 49.1° | 56.9° |
| O15 | C39 | C38 | O14 | 76.5° | 63.2° |
| O15 | C39 | C38 | C37 | 166.3° | 176.8° |
| O15 | C39 | C38 | H38 | 43.1° | 56.9° |
| O15 | C39 | C35 | C38 | 127.1° | 119.9° |
| O15 | C39 | C35 | H39 | 120.6° | 120.2° |
| O15 | C39 | C38 | H39 | 119.5° | 120.2° |
| HO15 | O15 | C39 | C35 | 180.0° | 180.0° |
| HO15 | O15 | C39 | C38 | 53.9° | 60.5° |
| HO15 | O15 | C39 | H39 | 58.2° | 59.8° |
| C4 | C16 | H16 | C17 | 180.0° | 180.0° |
| C4 | C16 | C17 | S1 | 119.3° | 116.9° |
| C4 | C16 | C17 | H17 | 0.7° | 3.1° |
| C4 | C16 | C17 | H17A | 120.7° | 123.1° |
| H16 | C16 | C17 | S1 | 60.7° | 63.1° |
| H16 | C16 | C17 | H17 | 179.3° | 176.9° |
| H16 | C16 | C17 | H17A | 59.3° | 56.9° |
| S1 | C17 | C16 | H17 | 120.0° | 120.1° |
| S1 | C17 | C16 | H17A | 120.0° | 120.0° |
| S1 | C17 | H17 | H17A | 123.0° | 120.1° |
| C16 | C17 | H17 | H17A | 123.0° | 119.9° |
| S3 | C18 | H18 | H18A | 120.0° | 120.0° |
| S3 | C18 | H18 | H18B | 120.0° | 120.0° |
| S3 | C18 | H18A | H18B | 120.0° | 120.0° |
| H18 | C18 | H18A | H18B | 120.0° | 120.0° |
| I1 | C19 | C20 | C24 | 179.2° | 179.8° |
| I1 | C19 | C20 | O6 | 2.4° | 0.0° |
| I1 | C19 | C20 | C21 | 179.1° | 179.9° |
| I1 | C19 | C24 | C23 | 179.3° | 179.7° |
| I1 | C19 | C24 | C28 | 0.7° | 0.2° |
| C19 | C20 | O6 | C21 | 176.8° | 179.9° |
| C19 | C20 | C21 | O7 | 178.1° | 180.0° |
| C19 | C20 | C21 | C22 | 0.5° | 0.1° |
| C20 | C19 | C24 | C23 | 0.1° | 0.5° |
| C20 | C19 | C24 | C28 | 179.8° | 180.0° |
| C19 | C20 | O6 | C41 | 175.0° | 96.8° |
| O6 | C20 | C21 | O7 | 1.3° | 0.1° |
| O6 | C20 | C21 | C22 | 177.3° | 180.0° |
| O6 | C20 | C19 | C24 | 178.5° | 179.8° |
| C20 | O6 | C41 | O16 | 165.1° | 89.6° |
| C20 | O6 | C41 | C42 | 67.5° | 150.4° |
| C20 | O6 | C41 | H47 | 38.8° | 30.4° |
| O7 | C21 | C20 | C22 | 178.6° | 179.9° |
| O7 | C21 | C22 | C23 | 178.8° | 180.0° |
| C21 | O7 | C25 | H25 | 180.0° | 175.0° |
| C21 | O7 | C25 | H25A | 60.0° | 55.0° |
| C21 | O7 | C25 | H25B | 60.0° | 65.0° |
| C20 | C21 | C22 | C23 | 2.5° | 0.1° |
| C21 | C20 | C19 | C24 | 1.8° | 0.3° |
| C21 | C20 | O6 | C41 | 8.2° | 83.3° |
| C21 | C22 | C23 | C24 | 4.2° | 0.3° |
| C21 | C22 | C23 | C27 | 179.2° | 180.0° |
| C22 | C23 | C24 | C27 | 174.4° | 179.7° |
| C22 | C23 | C24 | C19 | 2.8° | 0.5° |
| C22 | C23 | C24 | C28 | 177.2° | 180.0° |
| C23 | C24 | C19 | C28 | 180.0° | 179.5° |
| C23 | C24 | C28 | H28 | 90.0° | 90.0° |
| C23 | C24 | C28 | H28A | 150.0° | 150.0° |
| C23 | C24 | C28 | H28B | 30.0° | 30.0° |
| C19 | C24 | C23 | C27 | 177.2° | 179.7° |
| C19 | C24 | C28 | H28 | 90.0° | 90.5° |
| C19 | C24 | C28 | H28A | 30.0° | 29.5° |
| C19 | C24 | C28 | H28B | 150.0° | 149.5° |
| H25 | C25 | H25A | H25B | 120.0° | 119.9° |
| H26 | C26 | H26A | H26B | 120.0° | 120.0° |
| C27 | C23 | C24 | C28 | 2.8° | 0.2° |
| C23 | C27 | S4 | C29 | 176.9° | 175.7° |
| C24 | C28 | H28 | H28A | 120.0° | 120.0° |
| C24 | C28 | H28 | H28B | 120.0° | 120.0° |
| C24 | C28 | H28A | H28B | 120.0° | 120.0° |
| H28 | C28 | H28A | H28B | 120.0° | 120.0° |
| S4 | C29 | C30 | H29 | 112.0° | 120.1° |
| S4 | C29 | C30 | C33 | 130.3° | 119.9° |
| S4 | C29 | H29 | C33 | 118.7° | 120.1° |
| S4 | C29 | C30 | C34 | 60.5° | 62.5° |
| S4 | C29 | C30 | H30 | 61.8° | 57.6° |
| S4 | C29 | C33 | C32 | 178.3° | 176.9° |
| S4 | C29 | C33 | O11 | 57.2° | 57.0° |
| S4 | C29 | C33 | H33 | 57.4° | 63.2° |
| C30 | C29 | H29 | C33 | 118.9° | 119.7° |
| C29 | C30 | C34 | H30 | 115.2° | 120.1° |
| C29 | C30 | O10 | C31 | 49.1° | 61.1° |
| C30 | C29 | C33 | C32 | 48.3° | 57.0° |
| C30 | C29 | C33 | O11 | 76.2° | 62.9° |
| C30 | C29 | C33 | H33 | 169.2° | 176.9° |
| C29 | C30 | C34 | H34 | 54.5° | 174.8° |
| C29 | C30 | C34 | H34A | 65.5° | 65.2° |
| C29 | C30 | C34 | H34B | 174.5° | 54.8° |
| H29 | C29 | C30 | C34 | 51.4° | 57.6° |
| H29 | C29 | C30 | H30 | 173.8° | 177.7° |
| H29 | C29 | C33 | C32 | 64.9° | 63.0° |
| H29 | C29 | C33 | O11 | 170.6° | 177.1° |
| H29 | C29 | C33 | H33 | 56.0° | 57.0° |
| C34 | C30 | O10 | C31 | 171.4° | 178.8° |
| C34 | C30 | C29 | C33 | 169.2° | 177.6° |
| C30 | C34 | H34 | H34A | 120.0° | 120.0° |
| C30 | C34 | H34 | H34B | 120.0° | 120.0° |
| C30 | C34 | H34A | H34B | 120.0° | 120.0° |
| H30 | C30 | O10 | C31 | 66.0° | 58.9° |
| H30 | C30 | C29 | C33 | 68.5° | 62.3° |
| H30 | C30 | C34 | H34 | 60.7° | 65.1° |
| H30 | C30 | C34 | H34A | 179.3° | 54.9° |
| H30 | C30 | C34 | H34B | 59.3° | 174.9° |
| O10 | C31 | H31 | C32 | 123.0° | 119.9° |
| O10 | C31 | C32 | C33 | 49.7° | 57.6° |
| O10 | C31 | C32 | H32 | 169.7° | 177.5° |
| O10 | C31 | C32 | H32A | 70.3° | 62.3° |
| H31 | C31 | C32 | C33 | 69.5° | 62.4° |
| H31 | C31 | C32 | H32 | 50.6° | 57.6° |
| H31 | C31 | C32 | H32A | 170.5° | 177.7° |
| C31 | C32 | C33 | H32 | 120.0° | 120.0° |
| C31 | C32 | C33 | H32A | 120.0° | 119.9° |
| C31 | C32 | H32 | H32A | 116.5° | 120.2° |
| C31 | C32 | C33 | O11 | 75.8° | 62.9° |
| C31 | C32 | C33 | C29 | 50.8° | 57.0° |
| C31 | C32 | C33 | H33 | 169.3° | 177.0° |
| C33 | C32 | H32 | H32A | 116.5° | 120.1° |
| C32 | C33 | O11 | C29 | 121.7° | 119.5° |
| C32 | C33 | O11 | H33 | 120.5° | 120.2° |
| C32 | C33 | C29 | H33 | 120.9° | 120.0° |
| H32 | C32 | C33 | O11 | 44.2° | 57.1° |
| H32 | C32 | C33 | C29 | 170.8° | 176.9° |
| H32 | C32 | C33 | H33 | 70.7° | 63.1° |
| H32A | C32 | C33 | O11 | 164.2° | 177.2° |
| H32A | C32 | C33 | C29 | 69.2° | 63.0° |
| H32A | C32 | C33 | H33 | 49.3° | 57.1° |
| O11 | C33 | C29 | H33 | 114.6° | 120.2° |
| H34 | C34 | H34A | H34B | 120.0° | 120.0° |
| N2 | C35 | C36 | H35 | 132.1° | 120.1° |
| N2 | C35 | C36 | C39 | 97.4° | 119.9° |
| N2 | C35 | H35 | C39 | 113.1° | 120.2° |
| N2 | C35 | C36 | C40 | 87.9° | 62.5° |
| N2 | C35 | C36 | H36 | 29.9° | 57.5° |
| N2 | C35 | C39 | C38 | 152.9° | 176.9° |
| N2 | C35 | C39 | H39 | 40.6° | 56.9° |
| C36 | C35 | H35 | C39 | 125.1° | 119.7° |
| C35 | C36 | C40 | H36 | 118.9° | 120.0° |
| C36 | C35 | C39 | C38 | 46.7° | 57.0° |
| C36 | C35 | C39 | H39 | 65.6° | 63.0° |
| C35 | C36 | C40 | H40 | 61.2° | 180.0° |
| C35 | C36 | C40 | H40A | 58.8° | 60.0° |
| C35 | C36 | C40 | H40B | 178.8° | 60.0° |
| H35 | C35 | C36 | C40 | 44.2° | 57.6° |
| H35 | C35 | C36 | H36 | 161.9° | 177.6° |
| H35 | C35 | C39 | C38 | 78.1° | 62.9° |
| H35 | C35 | C39 | H39 | 169.6° | 177.1° |
| C40 | C36 | C35 | C39 | 174.7° | 177.6° |
| C36 | C40 | H40 | H40A | 120.0° | 120.0° |
| C36 | C40 | H40 | H40B | 120.0° | 120.0° |
| C36 | C40 | H40A | H40B | 120.0° | 120.0° |
| H36 | C36 | C35 | C39 | 67.5° | 62.4° |
| H36 | C36 | C40 | H40 | 57.7° | 60.1° |
| H36 | C36 | C40 | H40A | 177.7° | 60.0° |
| H36 | C36 | C40 | H40B | 62.3° | 180.0° |
| O5 | C37 | H37 | C38 | 122.2° | 120.0° |
| O5 | C37 | C38 | O14 | 71.5° | 62.5° |
| O5 | C37 | C38 | H38 | 48.0° | 57.6° |
| O5 | C37 | C38 | C39 | 166.9° | 177.6° |
| H37 | C37 | C38 | O14 | 52.3° | 57.5° |
| H37 | C37 | C38 | H38 | 171.8° | 177.6° |
| H37 | C37 | C38 | C39 | 69.3° | 62.4° |
| O14 | C38 | C37 | H38 | 119.5° | 120.1° |
| O14 | C38 | C37 | C39 | 121.6° | 119.9° |
| O14 | C38 | H38 | C39 | 122.7° | 120.2° |
| O14 | C38 | C39 | C35 | 163.7° | 176.9° |
| O14 | C38 | C39 | H39 | 42.9° | 57.0° |
| C37 | C38 | H38 | C39 | 118.9° | 119.7° |
| C37 | C38 | C39 | C35 | 46.5° | 57.0° |
| C37 | C38 | C39 | H39 | 74.2° | 62.9° |
| H38 | C38 | C39 | C35 | 76.7° | 63.0° |
| H38 | C38 | C39 | H39 | 162.5° | 177.1° |
| C35 | C39 | C38 | H39 | 120.8° | 119.9° |
| H40 | C40 | H40A | H40B | 120.0° | 120.0° |
| O6 | C41 | O16 | C42 | 139.2° | 120.0° |
| O6 | C41 | O16 | H47 | 108.8° | 120.0° |
| O6 | C41 | C42 | H47 | 104.0° | 120.0° |
| O6 | C41 | C42 | C43 | 97.2° | 62.4° |
| O6 | C41 | O16 | C44 | 107.9° | 58.9° |
| O6 | C41 | C42 | O17 | 142.5° | 177.7° |
| O6 | C41 | C42 | H48 | 19.6° | 57.5° |
| O16 | C41 | C42 | H47 | 127.1° | 120.0° |
| O16 | C41 | C42 | C43 | 31.7° | 57.6° |
| C41 | O16 | C44 | C45 | 47.7° | 61.1° |
| O16 | C41 | C42 | O17 | 88.6° | 62.3° |
| O16 | C41 | C42 | H48 | 148.5° | 177.5° |
| C41 | O16 | C44 | C47 | 166.0° | 178.9° |
| C41 | O16 | C44 | H50 | 64.6° | 58.9° |
| C41 | C42 | C43 | O17 | 129.7° | 119.9° |
| C41 | C42 | C43 | H48 | 104.6° | 119.9° |
| C42 | C41 | O16 | C44 | 31.3° | 61.2° |
| C41 | C42 | C43 | C45 | 45.6° | 57.0° |
| C41 | C42 | O17 | H48 | 105.6° | 120.2° |
| C41 | C42 | C43 | O19 | 125.9° | 176.9° |
| C41 | C42 | C43 | H49 | 91.4° | 62.9° |
| C41 | C42 | O17 | H52 | 180.0° | 60.1° |
| C42 | C43 | C45 | O19 | 92.5° | 119.8° |
| C42 | C43 | C45 | H49 | 130.6° | 119.9° |
| C42 | C43 | C45 | C44 | 43.5° | 57.0° |
| C43 | C42 | O17 | H48 | 120.8° | 120.1° |
| C42 | C43 | C45 | O18 | 134.1° | 176.9° |
| C42 | C43 | O19 | H49 | 122.0° | 120.2° |
| C42 | C43 | O19 | C46 | 165.4° | 90.0° |
| C43 | C42 | C41 | H47 | 158.8° | 177.6° |
| C42 | C43 | C45 | H51 | 94.4° | 62.9° |
| C43 | C42 | O17 | H52 | 46.4° | 179.7° |
| O16 | C44 | C45 | C43 | 47.6° | 57.6° |
| O16 | C44 | C45 | C47 | 115.7° | 120.0° |
| O16 | C44 | C45 | H50 | 115.0° | 120.0° |
| O16 | C44 | C45 | O18 | 164.8° | 177.5° |
| C44 | O16 | C41 | H47 | 143.3° | 178.9° |
| O16 | C44 | C47 | H50 | 115.8° | 120.0° |
| O16 | C44 | C45 | H51 | 73.4° | 62.3° |
| O16 | C44 | C47 | H57 | 180.0° | 65.5° |
| O16 | C44 | C47 | H58 | 60.0° | 174.5° |
| O16 | C44 | C47 | H59 | 60.0° | 54.5° |
| C43 | C45 | C44 | O18 | 117.2° | 119.9° |
| C43 | C45 | C44 | H51 | 121.0° | 119.9° |
| C45 | C43 | C42 | O17 | 84.1° | 62.9° |
| C43 | C45 | O18 | H51 | 127.7° | 120.2° |
| C45 | C43 | O19 | H49 | 120.8° | 120.2° |
| C45 | C43 | O19 | C46 | 48.1° | 150.4° |
| C45 | C43 | C42 | H48 | 150.2° | 176.9° |
| C43 | C45 | C44 | C47 | 163.3° | 177.6° |
| C43 | C45 | C44 | H50 | 67.4° | 62.4° |
| C43 | C45 | O18 | H53 | 180.0° | 180.0° |
| C44 | C45 | O18 | H51 | 135.3° | 120.1° |
| C44 | C45 | C43 | O19 | 136.0° | 176.8° |
| C44 | C45 | C43 | H49 | 87.1° | 62.9° |
| C45 | C44 | C47 | H50 | 113.0° | 120.0° |
| C44 | C45 | O18 | H53 | 82.9° | 60.3° |
| C45 | C44 | C47 | H57 | 48.8° | 54.4° |
| C45 | C44 | C47 | H58 | 168.8° | 65.5° |
| C45 | C44 | C47 | H59 | 71.2° | 174.5° |
| O17 | C42 | C43 | O19 | 3.8° | 57.0° |
| O17 | C42 | C41 | H47 | 38.5° | 57.7° |
| O17 | C42 | C43 | H49 | 138.9° | 177.2° |
| O18 | C45 | C43 | O19 | 133.4° | 63.3° |
| O18 | C45 | C43 | H49 | 3.4° | 57.0° |
| O18 | C45 | C44 | C47 | 79.5° | 62.5° |
| O18 | C45 | C44 | H50 | 49.8° | 57.6° |
| O19 | C43 | C42 | H48 | 129.5° | 63.2° |
| O19 | C43 | C45 | H51 | 1.9° | 57.0° |
| C43 | O19 | C46 | H54 | 180.0° | 60.0° |
| C43 | O19 | C46 | H55 | 60.0° | 60.0° |
| C43 | O19 | C46 | H56 | 60.0° | 180.0° |
| C46 | O19 | C43 | H49 | 72.6° | 30.2° |
| O19 | C46 | H54 | H55 | 120.0° | 120.0° |
| O19 | C46 | H54 | H56 | 120.0° | 120.0° |
| O19 | C46 | H55 | H56 | 120.0° | 120.0° |
| H47 | C41 | C42 | H48 | 84.4° | 62.5° |
| H48 | C42 | C43 | H49 | 13.2° | 57.0° |
| H48 | C42 | O17 | H52 | 74.4° | 60.1° |
| H49 | C43 | C45 | H51 | 135.0° | 177.2° |
| C47 | C44 | C45 | H51 | 42.3° | 57.7° |
| C44 | C47 | H57 | H58 | 120.0° | 120.0° |
| C44 | C47 | H57 | H59 | 120.0° | 120.0° |
| C44 | C47 | H58 | H59 | 120.0° | 120.0° |
| H50 | C44 | C45 | H51 | 171.6° | 177.7° |
| H50 | C44 | C47 | H57 | 64.2° | 174.5° |
| H50 | C44 | C47 | H58 | 55.8° | 54.5° |
| H50 | C44 | C47 | H59 | 175.8° | 65.5° |
| H51 | C45 | O18 | H53 | 52.4° | 59.8° |
| H54 | C46 | H55 | H56 | 120.0° | 120.0° |
| H57 | C47 | H58 | H59 | 120.0° | 120.0° |
