568
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | sing | 1.45Å | 1.44Å | |
| O1 | C5 | sing | 1.44Å | 1.42Å | |
| C2 | C3 | sing | 1.55Å | 1.55Å | |
| C2 | H2C1 | sing | 1.09Å | 1.12Å | |
| C2 | H2C2 | sing | 1.09Å | 1.12Å | |
| C3 | C4 | sing | 1.54Å | 1.55Å | |
| C3 | N8 | sing | 1.46Å | 1.48Å | |
| C3 | H3 | sing | 1.09Å | 1.12Å | |
| C4 | C5 | sing | 1.54Å | 1.50Å | |
| C4 | H4C1 | sing | 1.09Å | 1.11Å | |
| C4 | H4C2 | sing | 1.09Å | 1.12Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | H5 | sing | 1.09Å | 1.11Å | |
| C6 | O7 | sing | 1.43Å | 1.44Å | |
| C6 | H6C1 | sing | 1.09Å | 1.12Å | |
| C6 | H6C2 | sing | 1.09Å | 1.12Å | |
| O7 | H7 | sing | 0.97Å | 0.95Å | |
| N8 | C9 | sing | 1.35Å | 1.35Å | |
| N8 | H8 | sing | 0.97Å | 1.02Å | |
| C9 | O10 | doub | 1.21Å | 1.24Å | |
| C9 | C11 | sing | 1.51Å | 1.52Å | |
| C11 | O12 | sing | 1.43Å | 1.47Å | |
| C11 | C20 | sing | 1.53Å | 1.56Å | |
| C11 | H11 | sing | 1.09Å | 1.11Å | |
| O12 | C13 | sing | 1.43Å | 1.45Å | |
| C13 | C14 | sing | 1.51Å | 1.53Å | |
| C13 | H131 | sing | 1.09Å | 1.11Å | |
| C13 | H132 | sing | 1.09Å | 1.12Å | |
| C14 | C15 | doub | 1.38Å | 1.43Å | Aromatic |
| C14 | C19 | sing | 1.38Å | 1.42Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.42Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | C17 | doub | 1.38Å | 1.42Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C17 | C18 | sing | 1.38Å | 1.42Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| C18 | C19 | doub | 1.38Å | 1.42Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.10Å | |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| C20 | O21 | sing | 1.43Å | 1.47Å | |
| C20 | C22 | sing | 1.53Å | 1.53Å | |
| C20 | H20 | sing | 1.09Å | 1.12Å | |
| O21 | H21 | sing | 0.97Å | 0.95Å | |
| C22 | O23 | sing | 1.43Å | 1.46Å | |
| C22 | C24 | sing | 1.53Å | 1.54Å | |
| C22 | H22 | sing | 1.09Å | 1.11Å | |
| O23 | H23 | sing | 0.97Å | 0.95Å | |
| C24 | C25 | sing | 1.51Å | 1.51Å | |
| C24 | O38 | sing | 1.43Å | 1.48Å | |
| C24 | H24 | sing | 1.09Å | 1.11Å | |
| C25 | N26 | sing | 1.35Å | 1.35Å | |
| C25 | O37 | doub | 1.21Å | 1.24Å | |
| N26 | C27 | sing | 1.47Å | 1.47Å | |
| N26 | H26 | sing | 0.97Å | 1.02Å | |
| C27 | C28 | sing | 1.54Å | 1.56Å | |
| C27 | C31 | sing | 1.51Å | 1.52Å | |
| C27 | H27 | sing | 1.09Å | 1.12Å | |
| C28 | C29 | sing | 1.54Å | 1.55Å | |
| C28 | O36 | sing | 1.43Å | 1.44Å | |
| C28 | H28 | sing | 1.09Å | 1.12Å | |
| C29 | C30 | sing | 1.51Å | 1.52Å | |
| C29 | H291 | sing | 1.09Å | 1.11Å | |
| C29 | H292 | sing | 1.09Å | 1.11Å | |
| C30 | C31 | doub | 1.38Å | 1.41Å | Aromatic |
| C30 | C35 | sing | 1.38Å | 1.42Å | Aromatic |
| C31 | C32 | sing | 1.38Å | 1.42Å | Aromatic |
| C32 | C33 | doub | 1.38Å | 1.42Å | Aromatic |
| C32 | H32 | sing | 1.08Å | 1.10Å | |
| C33 | C34 | sing | 1.38Å | 1.42Å | Aromatic |
| C33 | H33 | sing | 1.08Å | 1.10Å | |
| C34 | C35 | doub | 1.38Å | 1.42Å | Aromatic |
| C34 | H34 | sing | 1.08Å | 1.10Å | |
| C35 | H35 | sing | 1.08Å | 1.10Å | |
| O36 | H36 | sing | 0.97Å | 0.95Å | |
| O38 | C39 | sing | 1.43Å | 1.45Å | |
| C39 | C40 | sing | 1.51Å | 1.54Å | |
| C39 | H391 | sing | 1.09Å | 1.11Å | |
| C39 | H392 | sing | 1.09Å | 1.12Å | |
| C40 | C41 | doub | 1.38Å | 1.42Å | Aromatic |
| C40 | C45 | sing | 1.38Å | 1.43Å | Aromatic |
| C41 | C42 | sing | 1.38Å | 1.42Å | Aromatic |
| C41 | H41 | sing | 1.08Å | 1.10Å | |
| C42 | C43 | doub | 1.38Å | 1.42Å | Aromatic |
| C42 | H42 | sing | 1.08Å | 1.10Å | |
| C43 | C44 | sing | 1.38Å | 1.42Å | Aromatic |
| C43 | H43 | sing | 1.08Å | 1.10Å | |
| C44 | C45 | doub | 1.38Å | 1.43Å | Aromatic |
| C44 | H44 | sing | 1.08Å | 1.10Å | |
| C45 | H45 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | O1 | C5 | 108.7° | 105.2° |
| O1 | C2 | C3 | 108.3° | 104.9° |
| O1 | C2 | H2C1 | 112.6° | 110.4° |
| O1 | C2 | H2C2 | 112.6° | 110.2° |
| O1 | C5 | C4 | 101.5° | 104.9° |
| O1 | C5 | C6 | 102.6° | 110.3° |
| O1 | C5 | H5 | 116.1° | 110.4° |
| C3 | C2 | H2C1 | 112.6° | 110.4° |
| C3 | C2 | H2C2 | 112.7° | 110.4° |
| C2 | C3 | C4 | 99.5° | 104.1° |
| C2 | C3 | N8 | 113.1° | 110.6° |
| C2 | C3 | H3 | 111.5° | 110.5° |
| H2C1 | C2 | H2C2 | 97.8° | 110.4° |
| C4 | C3 | N8 | 109.2° | 110.5° |
| C4 | C3 | H3 | 111.5° | 110.5° |
| C3 | C4 | C5 | 107.0° | 104.1° |
| C3 | C4 | H4C1 | 113.2° | 110.5° |
| C3 | C4 | H4C2 | 113.1° | 110.5° |
| N8 | C3 | H3 | 111.5° | 110.5° |
| C3 | N8 | C9 | 123.6° | 120.0° |
| C3 | N8 | H8 | 118.2° | 120.0° |
| C5 | C4 | H4C1 | 113.1° | 110.4° |
| C5 | C4 | H4C2 | 113.2° | 110.5° |
| C4 | C5 | C6 | 102.1° | 110.4° |
| C4 | C5 | H5 | 116.1° | 110.4° |
| H4C1 | C4 | H4C2 | 97.3° | 110.6° |
| C6 | C5 | H5 | 116.1° | 110.3° |
| C5 | C6 | O7 | 108.4° | 109.5° |
| C5 | C6 | H6C1 | 112.6° | 109.5° |
| C5 | C6 | H6C2 | 112.6° | 109.4° |
| O7 | C6 | H6C1 | 112.6° | 109.5° |
| O7 | C6 | H6C2 | 112.6° | 109.5° |
| C6 | O7 | H7 | 108.5° | 106.8° |
| H6C1 | C6 | H6C2 | 97.9° | 109.5° |
| C9 | N8 | H8 | 118.2° | 119.9° |
| N8 | C9 | O10 | 122.7° | 120.0° |
| N8 | C9 | C11 | 117.4° | 120.0° |
| O10 | C9 | C11 | 120.0° | 120.0° |
| C9 | C11 | O12 | 109.2° | 109.5° |
| C9 | C11 | C20 | 111.6° | 109.5° |
| C9 | C11 | H11 | 107.8° | 109.5° |
| O12 | C11 | C20 | 112.4° | 109.5° |
| O12 | C11 | H11 | 107.8° | 109.4° |
| C11 | O12 | C13 | 114.4° | 106.8° |
| C20 | C11 | H11 | 107.8° | 109.5° |
| C11 | C20 | O21 | 113.0° | 109.5° |
| C11 | C20 | C22 | 111.5° | 109.5° |
| C11 | C20 | H20 | 109.9° | 109.5° |
| O12 | C13 | C14 | 115.7° | 109.5° |
| O12 | C13 | H131 | 109.9° | 109.5° |
| O12 | C13 | H132 | 110.0° | 109.5° |
| C14 | C13 | H131 | 109.9° | 109.4° |
| C14 | C13 | H132 | 110.0° | 109.4° |
| C13 | C14 | C15 | 120.0° | 120.0° |
| C13 | C14 | C19 | 120.4° | 120.0° |
| H131 | C13 | H132 | 100.3° | 109.5° |
| C15 | C14 | C19 | 119.6° | 120.0° |
| C14 | C15 | C16 | 119.8° | 120.0° |
| C14 | C15 | H15 | 120.1° | 120.0° |
| C14 | C19 | C18 | 120.3° | 120.0° |
| C14 | C19 | H19 | 119.8° | 120.0° |
| C16 | C15 | H15 | 120.1° | 120.0° |
| C15 | C16 | C17 | 120.4° | 120.0° |
| C15 | C16 | H16 | 119.8° | 120.0° |
| C17 | C16 | H16 | 119.8° | 120.0° |
| C16 | C17 | C18 | 119.8° | 120.0° |
| C16 | C17 | H17 | 120.1° | 120.0° |
| C18 | C17 | H17 | 120.1° | 120.0° |
| C17 | C18 | C19 | 120.1° | 120.0° |
| C17 | C18 | H18 | 119.9° | 120.0° |
| C19 | C18 | H18 | 119.9° | 120.0° |
| C18 | C19 | H19 | 119.9° | 120.0° |
| O21 | C20 | C22 | 102.3° | 109.5° |
| O21 | C20 | H20 | 109.9° | 109.4° |
| C20 | O21 | H21 | 113.0° | 106.8° |
| C22 | C20 | H20 | 109.9° | 109.5° |
| C20 | C22 | O23 | 111.6° | 109.5° |
| C20 | C22 | C24 | 110.3° | 109.5° |
| C20 | C22 | H22 | 108.9° | 109.5° |
| O23 | C22 | C24 | 108.3° | 109.4° |
| O23 | C22 | H22 | 108.9° | 109.5° |
| C22 | O23 | H23 | 111.7° | 106.8° |
| C24 | C22 | H22 | 108.9° | 109.4° |
| C22 | C24 | C25 | 102.9° | 109.5° |
| C22 | C24 | O38 | 108.5° | 109.5° |
| C22 | C24 | H24 | 111.1° | 109.5° |
| C25 | C24 | O38 | 112.0° | 109.5° |
| C25 | C24 | H24 | 111.0° | 109.5° |
| C24 | C25 | N26 | 117.1° | 120.0° |
| C24 | C25 | O37 | 118.0° | 120.0° |
| O38 | C24 | H24 | 111.0° | 109.4° |
| C24 | O38 | C39 | 116.7° | 106.8° |
| N26 | C25 | O37 | 124.8° | 120.0° |
| C25 | N26 | C27 | 122.3° | 120.0° |
| C25 | N26 | H26 | 118.9° | 120.0° |
| C27 | N26 | H26 | 118.9° | 120.0° |
| N26 | C27 | C28 | 111.7° | 110.3° |
| N26 | C27 | C31 | 113.2° | 110.3° |
| N26 | C27 | H27 | 110.0° | 110.3° |
| C28 | C27 | C31 | 101.7° | 105.2° |
| C28 | C27 | H27 | 109.9° | 110.3° |
| C27 | C28 | C29 | 105.8° | 102.4° |
| C27 | C28 | O36 | 106.7° | 110.8° |
| C27 | C28 | H28 | 111.4° | 110.8° |
| C31 | C27 | H27 | 110.0° | 110.3° |
| C27 | C31 | C30 | 110.1° | 109.7° |
| C27 | C31 | C32 | 128.7° | 130.5° |
| C29 | C28 | O36 | 109.9° | 111.0° |
| C29 | C28 | H28 | 111.4° | 110.8° |
| C28 | C29 | C30 | 101.3° | 105.1° |
| C28 | C29 | H291 | 115.3° | 110.2° |
| C28 | C29 | H292 | 115.3° | 110.3° |
| O36 | C28 | H28 | 111.4° | 110.7° |
| C28 | O36 | H36 | 106.7° | 106.8° |
| C30 | C29 | H291 | 115.3° | 110.4° |
| C30 | C29 | H292 | 115.3° | 110.4° |
| C29 | C30 | C31 | 111.5° | 109.8° |
| C29 | C30 | C35 | 127.6° | 130.4° |
| H291 | C29 | H292 | 95.1° | 110.3° |
| C31 | C30 | C35 | 121.0° | 119.9° |
| C30 | C31 | C32 | 121.2° | 119.8° |
| C30 | C35 | C34 | 118.2° | 120.2° |
| C30 | C35 | H35 | 120.9° | 119.9° |
| C31 | C32 | C33 | 118.4° | 120.2° |
| C31 | C32 | H32 | 120.8° | 119.8° |
| C33 | C32 | H32 | 120.8° | 120.0° |
| C32 | C33 | C34 | 120.1° | 120.0° |
| C32 | C33 | H33 | 120.0° | 120.0° |
| C34 | C33 | H33 | 119.9° | 120.0° |
| C33 | C34 | C35 | 121.2° | 119.9° |
| C33 | C34 | H34 | 119.4° | 120.1° |
| C35 | C34 | H34 | 119.4° | 120.0° |
| C34 | C35 | H35 | 120.9° | 119.8° |
| O38 | C39 | C40 | 110.0° | 109.5° |
| O38 | C39 | H391 | 112.0° | 109.5° |
| O38 | C39 | H392 | 112.0° | 109.5° |
| C40 | C39 | H391 | 112.0° | 109.5° |
| C40 | C39 | H392 | 112.0° | 109.4° |
| C39 | C40 | C41 | 119.9° | 120.0° |
| C39 | C40 | C45 | 120.2° | 120.1° |
| H391 | C39 | H392 | 98.4° | 109.4° |
| C41 | C40 | C45 | 119.9° | 120.0° |
| C40 | C41 | C42 | 119.8° | 120.0° |
| C40 | C41 | H41 | 120.1° | 120.0° |
| C40 | C45 | C44 | 120.0° | 120.0° |
| C40 | C45 | H45 | 120.0° | 120.0° |
| C42 | C41 | H41 | 120.1° | 120.0° |
| C41 | C42 | C43 | 120.6° | 120.0° |
| C41 | C42 | H42 | 119.7° | 120.0° |
| C43 | C42 | H42 | 119.7° | 119.9° |
| C42 | C43 | C44 | 119.9° | 120.0° |
| C42 | C43 | H43 | 120.0° | 120.0° |
| C44 | C43 | H43 | 120.0° | 120.0° |
| C43 | C44 | C45 | 119.7° | 120.0° |
| C43 | C44 | H44 | 120.1° | 120.0° |
| C45 | C44 | H44 | 120.2° | 120.0° |
| C44 | C45 | H45 | 119.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C3 | H2C1 | 125.3° | 118.9° |
| O1 | C2 | C3 | H2C2 | 125.2° | 118.7° |
| O1 | C2 | H2C1 | H2C2 | 118.5° | 122.2° |
| O1 | C2 | C3 | C4 | 0.9° | 23.9° |
| O1 | C2 | C3 | N8 | 116.6° | 94.8° |
| O1 | C2 | C3 | H3 | 116.8° | 142.5° |
| C2 | O1 | C5 | C4 | 37.4° | 40.3° |
| C2 | O1 | C5 | C6 | 142.8° | 159.2° |
| C2 | O1 | C5 | H5 | 89.5° | 78.6° |
| C5 | O1 | C2 | C3 | 23.3° | 40.3° |
| C5 | O1 | C2 | H2C1 | 148.6° | 159.2° |
| C5 | O1 | C2 | H2C2 | 101.9° | 78.5° |
| O1 | C5 | C4 | C3 | 37.7° | 23.9° |
| O1 | C5 | C4 | C6 | 105.8° | 118.9° |
| O1 | C5 | C4 | H5 | 126.9° | 118.9° |
| O1 | C5 | C4 | H4C1 | 163.0° | 94.7° |
| O1 | C5 | C4 | H4C2 | 87.5° | 142.5° |
| O1 | C5 | C6 | H5 | 127.7° | 122.2° |
| O1 | C5 | C6 | O7 | 59.8° | 62.9° |
| O1 | C5 | C6 | H6C1 | 65.4° | 57.1° |
| O1 | C5 | C6 | H6C2 | 174.9° | 177.1° |
| C3 | C2 | H2C1 | H2C2 | 118.6° | 122.3° |
| C2 | C3 | C4 | N8 | 118.6° | 118.8° |
| C2 | C3 | C4 | H3 | 117.7° | 118.6° |
| C2 | C3 | N8 | H3 | 126.5° | 122.6° |
| C2 | C3 | C4 | C5 | 23.4° | 0.0° |
| C2 | C3 | C4 | H4C1 | 148.7° | 118.6° |
| C2 | C3 | C4 | H4C2 | 101.9° | 118.6° |
| C2 | C3 | N8 | C9 | 178.5° | 95.3° |
| C2 | C3 | N8 | H8 | 1.4° | 84.7° |
| H2C1 | C2 | C3 | C4 | 124.3° | 142.8° |
| H2C1 | C2 | C3 | N8 | 8.6° | 24.1° |
| H2C1 | C2 | C3 | H3 | 117.9° | 98.6° |
| H2C2 | C2 | C3 | C4 | 126.2° | 94.8° |
| H2C2 | C2 | C3 | N8 | 118.1° | 146.4° |
| H2C2 | C2 | C3 | H3 | 8.4° | 23.8° |
| C4 | C3 | N8 | H3 | 123.7° | 122.7° |
| C3 | C4 | C5 | H4C1 | 125.3° | 118.6° |
| C3 | C4 | C5 | H4C2 | 125.3° | 118.6° |
| C3 | C4 | H4C1 | H4C2 | 119.0° | 122.7° |
| C3 | C4 | C5 | C6 | 143.5° | 142.8° |
| C3 | C4 | C5 | H5 | 89.2° | 95.0° |
| C4 | C3 | N8 | C9 | 71.7° | 150.0° |
| C4 | C3 | N8 | H8 | 108.3° | 30.0° |
| N8 | C3 | C4 | C5 | 142.0° | 118.8° |
| N8 | C3 | C4 | H4C1 | 92.7° | 0.2° |
| N8 | C3 | C4 | H4C2 | 16.7° | 122.6° |
| C3 | N8 | C9 | H8 | 180.0° | 180.0° |
| C3 | N8 | C9 | O10 | 1.1° | 0.1° |
| C3 | N8 | C9 | C11 | 179.9° | 180.0° |
| H3 | C3 | C4 | C5 | 94.3° | 118.6° |
| H3 | C3 | C4 | H4C1 | 30.9° | 122.8° |
| H3 | C3 | C4 | H4C2 | 140.4° | 0.0° |
| H3 | C3 | N8 | C9 | 52.0° | 27.3° |
| H3 | C3 | N8 | H8 | 128.0° | 152.6° |
| C5 | C4 | H4C1 | H4C2 | 119.1° | 122.7° |
| C4 | C5 | C6 | H5 | 127.3° | 122.3° |
| C4 | C5 | C6 | O7 | 164.8° | 178.5° |
| C4 | C5 | C6 | H6C1 | 39.5° | 58.4° |
| C4 | C5 | C6 | H6C2 | 70.0° | 61.6° |
| H4C1 | C4 | C5 | C6 | 91.2° | 24.2° |
| H4C1 | C4 | C5 | H5 | 36.1° | 146.4° |
| H4C2 | C4 | C5 | C6 | 18.2° | 98.6° |
| H4C2 | C4 | C5 | H5 | 145.5° | 23.6° |
| C5 | C6 | O7 | H6C1 | 125.2° | 120.0° |
| C5 | C6 | O7 | H6C2 | 125.2° | 120.0° |
| C5 | C6 | H6C1 | H6C2 | 118.5° | 120.0° |
| C5 | C6 | O7 | H7 | 180.0° | 180.0° |
| H5 | C5 | C6 | O7 | 67.9° | 59.3° |
| H5 | C5 | C6 | H6C1 | 166.9° | 179.3° |
| H5 | C5 | C6 | H6C2 | 57.4° | 60.7° |
| O7 | C6 | H6C1 | H6C2 | 118.5° | 120.0° |
| H6C1 | C6 | O7 | H7 | 54.7° | 60.0° |
| H6C2 | C6 | O7 | H7 | 54.8° | 60.0° |
| N8 | C9 | O10 | C11 | 179.0° | 180.0° |
| N8 | C9 | C11 | O12 | 112.2° | 180.0° |
| N8 | C9 | C11 | C20 | 122.9° | 60.0° |
| N8 | C9 | C11 | H11 | 4.7° | 60.0° |
| H8 | N8 | C9 | O10 | 178.9° | 180.0° |
| H8 | N8 | C9 | C11 | 0.1° | 0.0° |
| O10 | C9 | C11 | O12 | 66.8° | 0.0° |
| O10 | C9 | C11 | C20 | 58.1° | 120.0° |
| O10 | C9 | C11 | H11 | 176.3° | 119.9° |
| C9 | C11 | O12 | C20 | 124.4° | 120.1° |
| C9 | C11 | O12 | H11 | 116.9° | 120.0° |
| C9 | C11 | C20 | H11 | 118.2° | 120.0° |
| C9 | C11 | O12 | C13 | 92.5° | 90.0° |
| C9 | C11 | C20 | O21 | 140.2° | 60.0° |
| C9 | C11 | C20 | C22 | 105.2° | 180.0° |
| C9 | C11 | C20 | H20 | 17.0° | 60.0° |
| O12 | C11 | C20 | H11 | 118.7° | 119.9° |
| C11 | O12 | C13 | C14 | 78.3° | 180.0° |
| C11 | O12 | C13 | H131 | 156.5° | 60.0° |
| C11 | O12 | C13 | H132 | 47.0° | 60.0° |
| O12 | C11 | C20 | O21 | 96.7° | 180.0° |
| O12 | C11 | C20 | C22 | 17.9° | 60.0° |
| O12 | C11 | C20 | H20 | 140.1° | 60.1° |
| C20 | C11 | O12 | C13 | 143.1° | 149.9° |
| C11 | C20 | O21 | C22 | 120.0° | 120.1° |
| C11 | C20 | O21 | H20 | 123.2° | 120.0° |
| C11 | C20 | C22 | H20 | 122.2° | 120.0° |
| C11 | C20 | O21 | H21 | 180.0° | 60.0° |
| C11 | C20 | C22 | O23 | 63.7° | 60.0° |
| C11 | C20 | C22 | C24 | 175.8° | 180.0° |
| C11 | C20 | C22 | H22 | 56.5° | 60.0° |
| H11 | C11 | O12 | C13 | 24.4° | 30.0° |
| H11 | C11 | C20 | O21 | 22.0° | 60.1° |
| H11 | C11 | C20 | C22 | 136.6° | 60.0° |
| H11 | C11 | C20 | H20 | 101.2° | 180.0° |
| O12 | C13 | C14 | H131 | 125.2° | 120.0° |
| O12 | C13 | C14 | H132 | 125.3° | 120.0° |
| O12 | C13 | H131 | H132 | 115.8° | 120.1° |
| O12 | C13 | C14 | C15 | 51.7° | 90.0° |
| O12 | C13 | C14 | C19 | 127.5° | 90.3° |
| C14 | C13 | H131 | H132 | 115.8° | 120.0° |
| C13 | C14 | C15 | C19 | 179.2° | 179.7° |
| C13 | C14 | C15 | C16 | 179.1° | 180.0° |
| C13 | C14 | C15 | H15 | 0.9° | 0.0° |
| C13 | C14 | C19 | C18 | 179.0° | 179.8° |
| C13 | C14 | C19 | H19 | 1.0° | 0.2° |
| H131 | C13 | C14 | C15 | 73.5° | 30.0° |
| H131 | C13 | C14 | C19 | 107.2° | 149.7° |
| H132 | C13 | C14 | C15 | 177.0° | 150.0° |
| H132 | C13 | C14 | C19 | 2.2° | 29.7° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.0° | 0.0° |
| C14 | C15 | C16 | H16 | 179.9° | 180.0° |
| C15 | C14 | C19 | C18 | 0.2° | 0.5° |
| C15 | C14 | C19 | H19 | 179.8° | 180.0° |
| C19 | C14 | C15 | C16 | 0.1° | 0.2° |
| C19 | C14 | C15 | H15 | 179.9° | 179.7° |
| C14 | C19 | C18 | C17 | 0.3° | 0.4° |
| C14 | C19 | C18 | H19 | 180.0° | 179.6° |
| C14 | C19 | C18 | H18 | 179.7° | 179.7° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.1° | 0.1° |
| C15 | C16 | C17 | H17 | 179.9° | 180.0° |
| H15 | C15 | C16 | C17 | 179.9° | 180.0° |
| H15 | C15 | C16 | H16 | 0.1° | 0.0° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.2° | 0.1° |
| C16 | C17 | C18 | H18 | 179.8° | 180.0° |
| H16 | C16 | C17 | C18 | 179.9° | 180.0° |
| H16 | C16 | C17 | H17 | 0.1° | 0.0° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | H19 | 179.7° | 180.0° |
| H17 | C17 | C18 | C19 | 179.8° | 179.8° |
| H17 | C17 | C18 | H18 | 0.2° | 0.0° |
| H18 | C18 | C19 | H19 | 0.3° | 0.2° |
| O21 | C20 | C22 | H20 | 116.7° | 119.9° |
| O21 | C20 | C22 | O23 | 57.3° | 60.0° |
| O21 | C20 | C22 | C24 | 63.1° | 60.0° |
| O21 | C20 | C22 | H22 | 177.5° | 180.0° |
| C22 | C20 | O21 | H21 | 59.9° | 60.1° |
| C20 | C22 | O23 | C24 | 121.6° | 120.0° |
| C20 | C22 | O23 | H22 | 120.2° | 120.0° |
| C20 | C22 | C24 | H22 | 119.4° | 120.0° |
| C20 | C22 | O23 | H23 | 180.0° | 60.0° |
| C20 | C22 | C24 | C25 | 168.9° | 180.0° |
| C20 | C22 | C24 | O38 | 50.1° | 60.0° |
| C20 | C22 | C24 | H24 | 72.2° | 60.0° |
| H20 | C20 | O21 | H21 | 56.8° | 180.0° |
| H20 | C20 | C22 | O23 | 174.1° | 180.0° |
| H20 | C20 | C22 | C24 | 53.6° | 60.0° |
| H20 | C20 | C22 | H22 | 65.7° | 60.0° |
| O23 | C22 | C24 | H22 | 118.2° | 120.0° |
| O23 | C22 | C24 | C25 | 68.7° | 60.0° |
| O23 | C22 | C24 | O38 | 172.5° | 180.0° |
| O23 | C22 | C24 | H24 | 50.2° | 60.0° |
| C24 | C22 | O23 | H23 | 58.4° | 60.1° |
| C22 | C24 | C25 | O38 | 116.3° | 120.0° |
| C22 | C24 | C25 | H24 | 118.9° | 120.0° |
| C22 | C24 | O38 | H24 | 122.3° | 120.0° |
| C22 | C24 | C25 | N26 | 124.1° | 60.0° |
| C22 | C24 | C25 | O37 | 52.3° | 120.0° |
| C22 | C24 | O38 | C39 | 154.1° | 150.0° |
| H22 | C22 | O23 | H23 | 59.8° | 180.0° |
| H22 | C22 | C24 | C25 | 49.5° | 60.0° |
| H22 | C22 | C24 | O38 | 69.3° | 60.1° |
| H22 | C22 | C24 | H24 | 168.4° | 180.0° |
| C25 | C24 | O38 | H24 | 124.8° | 120.0° |
| C24 | C25 | N26 | O37 | 176.2° | 180.0° |
| C24 | C25 | N26 | C27 | 175.3° | 180.0° |
| C24 | C25 | N26 | H26 | 4.7° | 0.1° |
| C25 | C24 | O38 | C39 | 92.9° | 90.0° |
| O38 | C24 | C25 | N26 | 119.5° | 180.0° |
| O38 | C24 | C25 | O37 | 64.0° | 0.0° |
| C24 | O38 | C39 | C40 | 81.1° | 180.0° |
| C24 | O38 | C39 | H391 | 153.6° | 60.0° |
| C24 | O38 | C39 | H392 | 44.2° | 60.0° |
| H24 | C24 | C25 | N26 | 5.2° | 60.0° |
| H24 | C24 | C25 | O37 | 171.3° | 119.9° |
| H24 | C24 | O38 | C39 | 31.8° | 30.0° |
| C25 | N26 | C27 | H26 | 180.0° | 179.9° |
| C25 | N26 | C27 | C28 | 141.2° | 151.4° |
| C25 | N26 | C27 | C31 | 104.7° | 92.8° |
| C25 | N26 | C27 | H27 | 18.8° | 29.3° |
| O37 | C25 | N26 | C27 | 1.0° | 0.0° |
| O37 | C25 | N26 | H26 | 179.0° | 179.9° |
| N26 | C27 | C28 | C31 | 121.1° | 119.0° |
| N26 | C27 | C28 | H27 | 122.4° | 122.1° |
| N26 | C27 | C31 | H27 | 123.5° | 122.1° |
| N26 | C27 | C28 | C29 | 150.7° | 145.3° |
| N26 | C27 | C28 | O36 | 33.7° | 26.8° |
| N26 | C27 | C28 | H28 | 88.0° | 96.5° |
| N26 | C27 | C31 | C30 | 138.4° | 136.0° |
| N26 | C27 | C31 | C32 | 41.4° | 43.7° |
| H26 | N26 | C27 | C28 | 38.8° | 28.6° |
| H26 | N26 | C27 | C31 | 75.3° | 87.3° |
| H26 | N26 | C27 | H27 | 161.2° | 150.7° |
| C28 | C27 | C31 | H27 | 116.5° | 119.0° |
| C27 | C28 | C29 | O36 | 114.8° | 118.3° |
| C27 | C28 | C29 | H28 | 121.3° | 118.2° |
| C27 | C28 | O36 | H28 | 121.8° | 123.4° |
| C27 | C28 | C29 | C30 | 29.5° | 26.4° |
| C27 | C28 | C29 | H291 | 95.7° | 145.3° |
| C27 | C28 | C29 | H292 | 154.8° | 92.6° |
| C28 | C27 | C31 | C30 | 18.4° | 17.0° |
| C28 | C27 | C31 | C32 | 161.4° | 162.7° |
| C27 | C28 | O36 | H36 | 180.0° | 180.0° |
| C31 | C27 | C28 | C29 | 29.6° | 26.3° |
| C31 | C27 | C28 | O36 | 87.4° | 92.2° |
| C31 | C27 | C28 | H28 | 150.9° | 144.5° |
| C27 | C31 | C30 | C29 | 0.2° | 0.2° |
| C27 | C31 | C30 | C32 | 179.8° | 179.7° |
| C27 | C31 | C30 | C35 | 179.4° | 180.0° |
| C27 | C31 | C32 | C33 | 179.4° | 179.8° |
| C27 | C31 | C32 | H32 | 0.6° | 0.2° |
| H27 | C27 | C28 | C29 | 86.9° | 92.6° |
| H27 | C27 | C28 | O36 | 156.2° | 148.9° |
| H27 | C27 | C28 | H28 | 34.4° | 25.6° |
| H27 | C27 | C31 | C30 | 98.1° | 102.0° |
| H27 | C27 | C31 | C32 | 82.1° | 78.4° |
| C29 | C28 | O36 | H28 | 123.9° | 123.5° |
| C28 | C29 | C30 | H291 | 125.2° | 118.9° |
| C28 | C29 | C30 | H292 | 125.2° | 118.9° |
| C28 | C29 | H291 | H292 | 121.2° | 122.1° |
| C28 | C29 | C30 | C31 | 18.8° | 17.3° |
| C28 | C29 | C30 | C35 | 160.8° | 162.9° |
| C29 | C28 | O36 | H36 | 65.7° | 66.9° |
| O36 | C28 | C29 | C30 | 85.3° | 92.0° |
| O36 | C28 | C29 | H291 | 149.5° | 27.0° |
| O36 | C28 | C29 | H292 | 40.0° | 149.1° |
| H28 | C28 | C29 | C30 | 150.8° | 144.6° |
| H28 | C28 | C29 | H291 | 25.6° | 96.5° |
| H28 | C28 | C29 | H292 | 83.9° | 25.6° |
| H28 | C28 | O36 | H36 | 58.2° | 56.6° |
| C30 | C29 | H291 | H292 | 121.2° | 122.2° |
| C29 | C30 | C31 | C35 | 179.6° | 179.8° |
| C29 | C30 | C31 | C32 | 180.0° | 179.9° |
| C29 | C30 | C35 | C34 | 179.8° | 179.9° |
| C29 | C30 | C35 | H35 | 0.2° | 0.1° |
| H291 | C29 | C30 | C31 | 106.5° | 136.2° |
| H291 | C29 | C30 | C35 | 73.9° | 44.0° |
| H292 | C29 | C30 | C31 | 144.0° | 101.6° |
| H292 | C29 | C30 | C35 | 35.6° | 78.2° |
| C30 | C31 | C32 | C33 | 0.4° | 0.2° |
| C30 | C31 | C32 | H32 | 179.6° | 179.8° |
| C31 | C30 | C35 | C34 | 0.3° | 0.2° |
| C31 | C30 | C35 | H35 | 179.8° | 179.9° |
| C35 | C30 | C31 | C32 | 0.4° | 0.2° |
| C30 | C35 | C34 | C33 | 0.1° | 0.0° |
| C30 | C35 | C34 | H35 | 180.0° | 180.0° |
| C30 | C35 | C34 | H34 | 179.9° | 179.9° |
| C31 | C32 | C33 | H32 | 180.0° | 180.0° |
| C31 | C32 | C33 | C34 | 0.2° | 0.0° |
| C31 | C32 | C33 | H33 | 179.8° | 180.0° |
| C32 | C33 | C34 | H33 | 180.0° | 179.9° |
| C32 | C33 | C34 | C35 | 0.1° | 0.1° |
| C32 | C33 | C34 | H34 | 179.9° | 180.0° |
| H32 | C32 | C33 | C34 | 179.8° | 180.0° |
| H32 | C32 | C33 | H33 | 0.2° | 0.1° |
| C33 | C34 | C35 | H34 | 180.0° | 179.9° |
| C33 | C34 | C35 | H35 | 179.9° | 180.0° |
| H33 | C33 | C34 | C35 | 180.0° | 180.0° |
| H33 | C33 | C34 | H34 | 0.1° | 0.1° |
| H34 | C34 | C35 | H35 | 0.1° | 0.1° |
| O38 | C39 | C40 | H391 | 125.3° | 120.1° |
| O38 | C39 | C40 | H392 | 125.3° | 120.0° |
| O38 | C39 | H391 | H392 | 117.9° | 120.0° |
| O38 | C39 | C40 | C41 | 127.3° | 90.1° |
| O38 | C39 | C40 | C45 | 51.6° | 90.3° |
| C40 | C39 | H391 | H392 | 117.9° | 119.9° |
| C39 | C40 | C41 | C45 | 178.8° | 179.7° |
| C39 | C40 | C41 | C42 | 179.3° | 180.0° |
| C39 | C40 | C41 | H41 | 0.7° | 0.1° |
| C39 | C40 | C45 | C44 | 179.2° | 179.7° |
| C39 | C40 | C45 | H45 | 0.8° | 0.3° |
| H391 | C39 | C40 | C41 | 107.5° | 30.0° |
| H391 | C39 | C40 | C45 | 73.7° | 149.6° |
| H392 | C39 | C40 | C41 | 2.0° | 149.9° |
| H392 | C39 | C40 | C45 | 176.8° | 29.7° |
| C40 | C41 | C42 | H41 | 180.0° | 179.9° |
| C40 | C41 | C42 | C43 | 0.6° | 0.1° |
| C40 | C41 | C42 | H42 | 179.4° | 179.9° |
| C41 | C40 | C45 | C44 | 0.4° | 0.6° |
| C41 | C40 | C45 | H45 | 179.6° | 180.0° |
| C45 | C40 | C41 | C42 | 0.4° | 0.3° |
| C45 | C40 | C41 | H41 | 179.5° | 179.7° |
| C40 | C45 | C44 | C43 | 0.4° | 0.6° |
| C40 | C45 | C44 | H45 | 180.0° | 179.5° |
| C40 | C45 | C44 | H44 | 179.6° | 179.8° |
| C41 | C42 | C43 | H42 | 180.0° | 180.0° |
| C41 | C42 | C43 | C44 | 0.6° | 0.0° |
| C41 | C42 | C43 | H43 | 179.4° | 180.0° |
| H41 | C41 | C42 | C43 | 179.4° | 180.0° |
| H41 | C41 | C42 | H42 | 0.6° | 0.0° |
| C42 | C43 | C44 | H43 | 180.0° | 179.9° |
| C42 | C43 | C44 | C45 | 0.6° | 0.3° |
| C42 | C43 | C44 | H44 | 179.4° | 180.0° |
| H42 | C42 | C43 | C44 | 179.4° | 180.0° |
| H42 | C42 | C43 | H43 | 0.6° | 0.0° |
| C43 | C44 | C45 | H44 | 180.0° | 179.7° |
| C43 | C44 | C45 | H45 | 179.6° | 180.0° |
| H43 | C43 | C44 | C45 | 179.5° | 179.8° |
| H43 | C43 | C44 | H44 | 0.5° | 0.1° |
| H44 | C44 | C45 | H45 | 0.4° | 0.3° |
