TUB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | O21 | sing | 1.34Å | 1.46Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C3 | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | C7 | sing | 1.50Å | 1.47Å | |
| C5 | C4 | doub | 1.38Å | 1.44Å | Aromatic |
| C6 | C1 | doub | 1.38Å | 1.41Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.37Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C23 | sing | 1.54Å | 1.55Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| N8 | C7 | sing | 1.48Å | 1.47Å | |
| C9 | N8 | sing | 1.48Å | 1.49Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C10 | C5 | sing | 1.50Å | 1.53Å | |
| C10 | C9 | sing | 1.51Å | 1.54Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.10Å | 1.10Å | |
| C11 | O43 | sing | 1.36Å | 1.36Å | |
| C11 | C12 | sing | 1.39Å | 1.45Å | Aromatic |
| C12 | O36 | sing | 1.36Å | 1.35Å | |
| C13 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C14 | doub | 1.37Å | 1.39Å | Aromatic |
| C16 | C11 | doub | 1.37Å | 1.36Å | Aromatic |
| C16 | C15 | sing | 1.42Å | 1.39Å | Aromatic |
| C17 | C14 | sing | 1.51Å | 1.50Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | C17 | sing | 1.53Å | 1.53Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| N19 | C18 | sing | 1.46Å | 1.48Å | |
| N19 | C40 | sing | 1.47Å | 1.47Å | |
| C20 | C15 | sing | 1.52Å | 1.49Å | |
| C20 | N19 | sing | 1.45Å | 1.48Å | |
| C20 | H20 | sing | 1.10Å | 1.10Å | |
| C22 | O21 | sing | 1.34Å | 1.54Å | |
| C22 | C25 | sing | 1.39Å | 1.41Å | Aromatic |
| C23 | C24 | sing | 1.51Å | 1.52Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| C24 | C33 | doub | 1.38Å | 1.40Å | Aromatic |
| C24 | C30 | sing | 1.39Å | 1.39Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.37Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | C35 | sing | 1.50Å | 1.55Å | |
| C27 | C26 | sing | 1.39Å | 1.40Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C28 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C29 | C22 | doub | 1.40Å | 1.40Å | Aromatic |
| C29 | C28 | sing | 1.38Å | 1.40Å | Aromatic |
| C30 | C31 | doub | 1.37Å | 1.38Å | Aromatic |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C31 | C39 | sing | 1.39Å | 1.39Å | Aromatic |
| C31 | H31 | sing | 1.08Å | 1.08Å | |
| C32 | C39 | doub | 1.39Å | 1.39Å | Aromatic |
| C32 | H32 | sing | 1.08Å | 1.08Å | |
| C33 | C32 | sing | 1.39Å | 1.38Å | Aromatic |
| C33 | H33 | sing | 1.08Å | 1.08Å | |
| O34 | C16 | sing | 1.32Å | 1.38Å | |
| C35 | C20 | sing | 1.53Å | 1.53Å | |
| C35 | H35 | sing | 1.09Å | 1.10Å | |
| C35 | H35A | sing | 1.10Å | 1.10Å | |
| O36 | C45 | sing | 1.43Å | 1.43Å | |
| O37 | C1 | sing | 1.36Å | 1.44Å | |
| O38 | C29 | sing | 1.36Å | 1.43Å | |
| O38 | HO38 | sing | 0.97Å | 0.95Å | |
| C39 | O34 | sing | 1.32Å | 1.36Å | |
| C40 | H40 | sing | 1.09Å | 1.10Å | |
| C40 | H40A | sing | 1.09Å | 1.10Å | |
| C40 | H40B | sing | 1.09Å | 1.10Å | |
| C41 | N19 | sing | 1.47Å | 1.48Å | |
| C41 | H41 | sing | 1.09Å | 1.10Å | |
| C41 | H41A | sing | 1.09Å | 1.10Å | |
| C41 | H41B | sing | 1.09Å | 1.10Å | |
| C42 | N8 | sing | 1.49Å | 1.46Å | |
| C42 | H42 | sing | 1.09Å | 1.10Å | |
| C42 | H42A | sing | 1.09Å | 1.10Å | |
| C42 | H42B | sing | 1.09Å | 1.10Å | |
| O43 | HO43 | sing | 0.97Å | 0.95Å | |
| C45 | H45 | sing | 1.09Å | 1.10Å | |
| C45 | H45A | sing | 1.09Å | 1.10Å | |
| C45 | H45B | sing | 1.09Å | 1.10Å | |
| C46 | O37 | sing | 1.43Å | 1.44Å | |
| C46 | H46 | sing | 1.09Å | 1.10Å | |
| C46 | H46A | sing | 1.09Å | 1.10Å | |
| C46 | H46B | sing | 1.09Å | 1.10Å | |
| C17 | H401 | sing | 1.10Å | 1.10Å | |
| C18 | H411 | sing | 1.10Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 120.7° | 118.7° |
| C1 | C2 | O21 | 123.9° | 120.7° |
| C2 | C1 | C6 | 118.8° | 120.3° |
| C2 | C1 | O37 | 124.3° | 120.4° |
| C3 | C2 | O21 | 115.4° | 120.6° |
| C2 | C3 | H3 | 119.5° | 119.5° |
| C2 | C3 | C4 | 120.9° | 120.6° |
| C2 | O21 | C22 | 138.4° | 132.6° |
| H3 | C3 | C4 | 119.5° | 119.9° |
| C3 | C4 | C7 | 111.6° | 118.4° |
| C3 | C4 | C5 | 118.6° | 120.5° |
| C7 | C4 | C5 | 129.8° | 121.0° |
| C4 | C7 | C23 | 106.3° | 110.5° |
| C4 | C7 | H7 | 109.6° | 108.4° |
| C4 | C7 | N8 | 108.6° | 111.9° |
| C4 | C5 | C6 | 120.6° | 119.3° |
| C4 | C5 | C10 | 116.1° | 121.3° |
| C1 | C6 | C5 | 120.3° | 120.6° |
| C1 | C6 | H6 | 119.8° | 119.7° |
| C6 | C1 | O37 | 116.9° | 119.3° |
| C5 | C6 | H6 | 119.8° | 119.8° |
| C6 | C5 | C10 | 120.2° | 119.3° |
| C23 | C7 | H7 | 116.3° | 109.1° |
| C23 | C7 | N8 | 101.0° | 108.6° |
| C7 | C23 | C24 | 115.6° | 107.5° |
| C7 | C23 | H23 | 107.5° | 110.1° |
| C7 | C23 | H23A | 107.5° | 109.9° |
| H7 | C7 | N8 | 114.3° | 108.2° |
| C7 | N8 | C9 | 114.8° | 108.5° |
| C7 | N8 | C42 | 111.9° | 107.7° |
| N8 | C9 | H9 | 107.5° | 108.7° |
| N8 | C9 | H9A | 107.5° | 107.9° |
| N8 | C9 | C10 | 115.6° | 112.6° |
| C9 | N8 | C42 | 110.1° | 108.3° |
| H9 | C9 | H9A | 111.4° | 108.5° |
| H9 | C9 | C10 | 107.5° | 109.8° |
| H9A | C9 | C10 | 107.5° | 109.2° |
| C5 | C10 | C9 | 101.9° | 113.2° |
| C5 | C10 | H10 | 112.1° | 109.2° |
| C5 | C10 | H10A | 112.1° | 108.1° |
| C9 | C10 | H10 | 112.1° | 109.9° |
| C9 | C10 | H10A | 112.1° | 108.6° |
| H10 | C10 | H10A | 106.7° | 107.6° |
| O43 | C11 | C12 | 118.3° | 119.6° |
| O43 | C11 | C16 | 121.7° | 119.9° |
| C11 | O43 | HO43 | 109.5° | 114.0° |
| C11 | C12 | O36 | 116.1° | 120.2° |
| C11 | C12 | C13 | 120.1° | 119.6° |
| C12 | C11 | C16 | 119.9° | 120.5° |
| O36 | C12 | C13 | 123.7° | 120.2° |
| C12 | O36 | C45 | 118.4° | 117.0° |
| C12 | C13 | H13 | 121.0° | 120.2° |
| C12 | C13 | C14 | 118.0° | 120.4° |
| H13 | C13 | C14 | 121.0° | 119.4° |
| C13 | C14 | C15 | 121.8° | 120.2° |
| C13 | C14 | C17 | 117.9° | 118.2° |
| C14 | C15 | C16 | 120.4° | 119.8° |
| C15 | C14 | C17 | 120.3° | 121.5° |
| C14 | C15 | C20 | 113.7° | 123.3° |
| C11 | C16 | C15 | 119.7° | 119.6° |
| C11 | C16 | O34 | 116.0° | 127.3° |
| C16 | C15 | C20 | 125.4° | 116.9° |
| C15 | C16 | O34 | 124.1° | 113.2° |
| C14 | C17 | H17 | 107.2° | 109.8° |
| C14 | C17 | C18 | 116.7° | 110.7° |
| C14 | C17 | H401 | 107.1° | 108.7° |
| H17 | C17 | C18 | 107.1° | 110.9° |
| H17 | C17 | H401 | 111.6° | 107.6° |
| C17 | C18 | H18 | 106.9° | 109.7° |
| C17 | C18 | N19 | 117.6° | 111.6° |
| C18 | C17 | H401 | 107.1° | 109.1° |
| C17 | C18 | H411 | 106.8° | 109.4° |
| H18 | C18 | N19 | 106.8° | 109.2° |
| H18 | C18 | H411 | 112.0° | 107.9° |
| C18 | N19 | C40 | 115.9° | 108.8° |
| C18 | N19 | C20 | 103.7° | 112.3° |
| C18 | N19 | C41 | 102.4° | 109.4° |
| N19 | C18 | H411 | 106.9° | 108.9° |
| C40 | N19 | C20 | 113.6° | 110.5° |
| N19 | C40 | H40 | 109.5° | 109.4° |
| N19 | C40 | H40A | 109.5° | 109.5° |
| N19 | C40 | H40B | 109.4° | 109.5° |
| C40 | N19 | C41 | 107.9° | 107.1° |
| C15 | C20 | N19 | 115.2° | 108.7° |
| C15 | C20 | H20 | 110.8° | 108.0° |
| C15 | C20 | C35 | 112.7° | 108.1° |
| N19 | C20 | H20 | 93.0° | 109.3° |
| N19 | C20 | C35 | 123.2° | 113.9° |
| C20 | N19 | C41 | 112.9° | 108.5° |
| H20 | C20 | C35 | 97.2° | 108.7° |
| O21 | C22 | C25 | 81.7° | 122.9° |
| O21 | C22 | C29 | 152.9° | 118.1° |
| C22 | C25 | C26 | 120.2° | 120.7° |
| C22 | C25 | H25 | 119.9° | 119.5° |
| C25 | C22 | C29 | 119.1° | 119.0° |
| C24 | C23 | H23 | 107.5° | 109.7° |
| C24 | C23 | H23A | 107.5° | 109.4° |
| C23 | C24 | C33 | 120.4° | 121.2° |
| C23 | C24 | C30 | 119.8° | 118.5° |
| H23 | C23 | H23A | 111.4° | 110.1° |
| C33 | C24 | C30 | 119.9° | 120.3° |
| C24 | C33 | C32 | 119.6° | 119.9° |
| C24 | C33 | H33 | 120.2° | 120.2° |
| C24 | C30 | C31 | 121.9° | 120.1° |
| C24 | C30 | H30 | 119.0° | 120.0° |
| C26 | C25 | H25 | 119.9° | 119.8° |
| C25 | C26 | C35 | 93.5° | 122.0° |
| C25 | C26 | C27 | 120.3° | 119.8° |
| C35 | C26 | C27 | 146.2° | 118.1° |
| C26 | C35 | C20 | 118.1° | 112.5° |
| C26 | C35 | H35 | 106.7° | 109.3° |
| C26 | C35 | H35A | 106.7° | 108.5° |
| C26 | C27 | H27 | 119.6° | 119.7° |
| C26 | C27 | C28 | 120.8° | 120.2° |
| H27 | C27 | C28 | 119.6° | 120.2° |
| C27 | C28 | H28 | 120.5° | 120.0° |
| C27 | C28 | C29 | 119.1° | 120.2° |
| H28 | C28 | C29 | 120.5° | 119.9° |
| C22 | C29 | C28 | 120.5° | 120.0° |
| C22 | C29 | O38 | 120.2° | 120.2° |
| C28 | C29 | O38 | 119.0° | 119.8° |
| C31 | C30 | H30 | 119.0° | 120.0° |
| C30 | C31 | C39 | 116.5° | 120.1° |
| C30 | C31 | H31 | 121.8° | 119.9° |
| C39 | C31 | H31 | 121.8° | 120.0° |
| C31 | C39 | C32 | 123.3° | 119.7° |
| C31 | C39 | O34 | 120.2° | 118.4° |
| C39 | C32 | H32 | 120.6° | 120.1° |
| C39 | C32 | C33 | 118.7° | 119.8° |
| C32 | C39 | O34 | 116.5° | 121.9° |
| H32 | C32 | C33 | 120.6° | 120.1° |
| C32 | C33 | H33 | 120.2° | 119.9° |
| C16 | O34 | C39 | 128.2° | 140.3° |
| C20 | C35 | H35 | 106.7° | 110.0° |
| C20 | C35 | H35A | 106.7° | 108.7° |
| H35 | C35 | H35A | 112.1° | 107.7° |
| O36 | C45 | H45 | 109.5° | 109.5° |
| O36 | C45 | H45A | 109.5° | 109.5° |
| O36 | C45 | H45B | 109.4° | 109.4° |
| C1 | O37 | C46 | 117.9° | 117.0° |
| C29 | O38 | HO38 | 109.5° | 114.0° |
| H40 | C40 | H40A | 109.4° | 109.4° |
| H40 | C40 | H40B | 109.5° | 109.4° |
| H40A | C40 | H40B | 109.5° | 109.6° |
| N19 | C41 | H41 | 109.5° | 109.4° |
| N19 | C41 | H41A | 109.5° | 109.4° |
| N19 | C41 | H41B | 109.5° | 109.5° |
| H41 | C41 | H41A | 109.4° | 109.5° |
| H41 | C41 | H41B | 109.5° | 109.5° |
| H41A | C41 | H41B | 109.5° | 109.5° |
| N8 | C42 | H42 | 109.5° | 109.5° |
| N8 | C42 | H42A | 109.5° | 109.5° |
| N8 | C42 | H42B | 109.5° | 109.4° |
| H42 | C42 | H42A | 109.4° | 109.4° |
| H42 | C42 | H42B | 109.5° | 109.5° |
| H42A | C42 | H42B | 109.5° | 109.5° |
| H45 | C45 | H45A | 109.4° | 109.5° |
| H45 | C45 | H45B | 109.5° | 109.5° |
| H45A | C45 | H45B | 109.5° | 109.5° |
| O37 | C46 | H46 | 109.5° | 109.5° |
| O37 | C46 | H46A | 109.5° | 109.4° |
| O37 | C46 | H46B | 109.4° | 109.5° |
| H46 | C46 | H46A | 109.5° | 109.4° |
| H46 | C46 | H46B | 109.5° | 109.5° |
| H46A | C46 | H46B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | O21 | 178.2° | 179.3° |
| C1 | C2 | C3 | H3 | 178.7° | 179.6° |
| C1 | C2 | C3 | C4 | 1.4° | 0.2° |
| C2 | C1 | C6 | O37 | 179.7° | 179.8° |
| C2 | C1 | C6 | C5 | 1.8° | 0.0° |
| C2 | C1 | C6 | H6 | 178.2° | 179.7° |
| C1 | C2 | O21 | C22 | 115.0° | 76.9° |
| C2 | C1 | O37 | C46 | 173.7° | 179.9° |
| C2 | C3 | H3 | C4 | 180.0° | 179.5° |
| C2 | C3 | C4 | C7 | 178.4° | 179.4° |
| C2 | C3 | C4 | C5 | 0.1° | 0.4° |
| C3 | C2 | C1 | C6 | 2.3° | 0.4° |
| C3 | C2 | O21 | C22 | 63.1° | 103.9° |
| C3 | C2 | C1 | O37 | 178.0° | 179.8° |
| O21 | C2 | C3 | H3 | 0.5° | 0.4° |
| O21 | C2 | C3 | C4 | 179.5° | 179.1° |
| O21 | C2 | C1 | C6 | 179.7° | 178.9° |
| C2 | O21 | C22 | C25 | 130.1° | 78.8° |
| C2 | O21 | C22 | C29 | 12.4° | 102.3° |
| O21 | C2 | C1 | O37 | 0.0° | 0.9° |
| H3 | C3 | C4 | C7 | 1.6° | 1.1° |
| H3 | C3 | C4 | C5 | 179.9° | 179.0° |
| C3 | C4 | C7 | C5 | 178.0° | 179.8° |
| C3 | C4 | C5 | C6 | 0.6° | 0.8° |
| C3 | C4 | C7 | C23 | 83.2° | 84.3° |
| C3 | C4 | C7 | H7 | 43.2° | 35.2° |
| C3 | C4 | C7 | N8 | 168.8° | 154.5° |
| C3 | C4 | C5 | C10 | 160.8° | 178.6° |
| C7 | C4 | C5 | C6 | 178.5° | 179.0° |
| C4 | C7 | C23 | H7 | 122.3° | 119.1° |
| C4 | C7 | C23 | N8 | 113.4° | 123.1° |
| C4 | C7 | H7 | N8 | 122.2° | 121.6° |
| C4 | C7 | N8 | C9 | 30.2° | 55.3° |
| C7 | C4 | C5 | C10 | 21.3° | 1.6° |
| C4 | C7 | C23 | C24 | 58.6° | 63.8° |
| C4 | C7 | C23 | H23 | 178.6° | 176.8° |
| C4 | C7 | C23 | H23A | 61.4° | 55.3° |
| C4 | C7 | N8 | C42 | 96.3° | 61.6° |
| C4 | C5 | C6 | C1 | 0.4° | 0.5° |
| C4 | C5 | C6 | C10 | 159.4° | 179.4° |
| C4 | C5 | C6 | H6 | 179.7° | 179.7° |
| C5 | C4 | C7 | C23 | 94.8° | 95.5° |
| C5 | C4 | C7 | H7 | 138.7° | 145.0° |
| C5 | C4 | C7 | N8 | 13.2° | 25.7° |
| C4 | C5 | C10 | C9 | 40.3° | 8.1° |
| C4 | C5 | C10 | H10 | 79.7° | 114.7° |
| C4 | C5 | C10 | H10A | 160.3° | 128.5° |
| C1 | C6 | C5 | H6 | 180.0° | 179.7° |
| C1 | C6 | C5 | C10 | 159.0° | 178.9° |
| C6 | C1 | O37 | C46 | 6.0° | 0.2° |
| C6 | C5 | C10 | C9 | 159.4° | 172.6° |
| C6 | C5 | C10 | H10 | 80.6° | 64.6° |
| C6 | C5 | C10 | H10A | 39.4° | 52.2° |
| C5 | C6 | C1 | O37 | 178.5° | 179.9° |
| H6 | C6 | C5 | C10 | 21.0° | 0.9° |
| H6 | C6 | C1 | O37 | 1.5° | 0.1° |
| C23 | C7 | H7 | N8 | 117.2° | 118.0° |
| C23 | C7 | N8 | C9 | 81.4° | 66.9° |
| C7 | C23 | C24 | H23 | 120.0° | 119.7° |
| C7 | C23 | C24 | H23A | 120.0° | 119.4° |
| C7 | C23 | H23 | H23A | 117.5° | 121.4° |
| C7 | C23 | C24 | C33 | 89.1° | 129.1° |
| C7 | C23 | C24 | C30 | 90.5° | 51.4° |
| C23 | C7 | N8 | C42 | 152.1° | 176.1° |
| H7 | C7 | N8 | C9 | 152.9° | 174.8° |
| H7 | C7 | C23 | C24 | 63.7° | 55.4° |
| H7 | C7 | C23 | H23 | 56.3° | 64.1° |
| H7 | C7 | C23 | H23A | 176.3° | 174.4° |
| H7 | C7 | N8 | C42 | 26.4° | 57.8° |
| C7 | N8 | C9 | C42 | 127.3° | 116.6° |
| C7 | N8 | C9 | H9 | 58.7° | 58.3° |
| C7 | N8 | C9 | H9A | 178.8° | 175.8° |
| C7 | N8 | C9 | C10 | 61.2° | 63.7° |
| N8 | C7 | C23 | C24 | 171.9° | 173.1° |
| N8 | C7 | C23 | H23 | 68.1° | 53.7° |
| N8 | C7 | C23 | H23A | 51.9° | 67.8° |
| C7 | N8 | C42 | H42 | 180.0° | 60.0° |
| C7 | N8 | C42 | H42A | 60.0° | 180.0° |
| C7 | N8 | C42 | H42B | 60.0° | 60.0° |
| N8 | C9 | H9 | H9A | 117.5° | 117.1° |
| N8 | C9 | H9 | C10 | 125.0° | 123.6° |
| N8 | C9 | H9A | C10 | 125.0° | 122.6° |
| N8 | C9 | C10 | C5 | 62.0° | 39.3° |
| N8 | C9 | C10 | H10 | 58.0° | 83.1° |
| N8 | C9 | C10 | H10A | 178.0° | 159.4° |
| C9 | N8 | C42 | H42 | 51.1° | 57.1° |
| C9 | N8 | C42 | H42A | 171.0° | 62.8° |
| C9 | N8 | C42 | H42B | 68.9° | 177.2° |
| H9 | C9 | H9A | C10 | 117.5° | 119.7° |
| H9 | C9 | C10 | C5 | 58.0° | 82.0° |
| H9 | C9 | C10 | H10 | 178.0° | 155.5° |
| H9 | C9 | C10 | H10A | 62.0° | 38.1° |
| H9 | C9 | N8 | C42 | 173.9° | 174.9° |
| H9A | C9 | C10 | C5 | 178.0° | 159.1° |
| H9A | C9 | C10 | H10 | 62.0° | 36.6° |
| H9A | C9 | C10 | H10A | 58.0° | 80.8° |
| H9A | C9 | N8 | C42 | 53.9° | 67.6° |
| C5 | C10 | C9 | H10 | 120.0° | 122.4° |
| C5 | C10 | C9 | H10A | 120.0° | 120.1° |
| C5 | C10 | H10 | H10A | 123.1° | 117.1° |
| C9 | C10 | H10 | H10A | 123.1° | 118.1° |
| C10 | C9 | N8 | C42 | 66.1° | 52.9° |
| O43 | C11 | C12 | C16 | 177.5° | 179.8° |
| O43 | C11 | C12 | O36 | 0.2° | 0.0° |
| O43 | C11 | C12 | C13 | 176.9° | 180.0° |
| O43 | C11 | C16 | C15 | 179.6° | 179.8° |
| O43 | C11 | C16 | O34 | 5.7° | 0.2° |
| C11 | C12 | O36 | C13 | 177.0° | 180.0° |
| C11 | C12 | C13 | H13 | 177.9° | 179.9° |
| C11 | C12 | C13 | C14 | 2.2° | 0.3° |
| C12 | C11 | C16 | C15 | 2.2° | 0.0° |
| C12 | C11 | C16 | O34 | 176.8° | 179.7° |
| C11 | C12 | O36 | C45 | 170.6° | 180.0° |
| C12 | C11 | O43 | HO43 | 180.0° | 90.0° |
| O36 | C12 | C13 | H13 | 1.0° | 0.1° |
| O36 | C12 | C13 | C14 | 179.0° | 179.8° |
| O36 | C12 | C11 | C16 | 177.7° | 179.9° |
| C12 | O36 | C45 | H45 | 180.0° | 60.0° |
| C12 | O36 | C45 | H45A | 60.0° | 59.9° |
| C12 | O36 | C45 | H45B | 60.0° | 180.0° |
| C12 | C13 | H13 | C14 | 180.0° | 179.7° |
| C12 | C13 | C14 | C15 | 0.9° | 0.2° |
| C13 | C12 | C11 | C16 | 0.7° | 0.1° |
| C12 | C13 | C14 | C17 | 178.9° | 178.9° |
| C13 | C12 | O36 | C45 | 6.4° | 0.0° |
| H13 | C13 | C14 | C15 | 179.1° | 179.9° |
| H13 | C13 | C14 | C17 | 1.1° | 0.8° |
| C13 | C14 | C15 | C17 | 179.7° | 179.1° |
| C13 | C14 | C15 | C16 | 2.0° | 0.1° |
| C13 | C14 | C17 | H17 | 73.6° | 67.5° |
| C13 | C14 | C17 | C18 | 166.4° | 169.8° |
| C13 | C14 | C15 | C20 | 174.0° | 179.8° |
| C13 | C14 | C17 | H401 | 46.3° | 50.0° |
| C14 | C15 | C16 | C11 | 3.5° | 0.0° |
| C14 | C15 | C16 | C20 | 171.1° | 179.8° |
| C15 | C14 | C17 | H17 | 106.6° | 111.6° |
| C15 | C14 | C17 | C18 | 13.4° | 11.1° |
| C14 | C15 | C20 | N19 | 49.7° | 20.7° |
| C14 | C15 | C20 | H20 | 54.1° | 139.2° |
| C14 | C15 | C16 | O34 | 177.7° | 179.8° |
| C14 | C15 | C20 | C35 | 161.8° | 103.3° |
| C15 | C14 | C17 | H401 | 133.4° | 130.9° |
| C11 | C16 | C15 | O34 | 174.2° | 179.7° |
| C11 | C16 | C15 | C20 | 174.5° | 179.8° |
| C11 | C16 | O34 | C39 | 78.8° | 19.9° |
| C16 | C11 | O43 | HO43 | 2.5° | 89.9° |
| C16 | C15 | C14 | C17 | 178.3° | 179.0° |
| C16 | C15 | C20 | N19 | 138.7° | 159.0° |
| C16 | C15 | C20 | H20 | 117.4° | 40.6° |
| C16 | C15 | C20 | C35 | 9.7° | 76.9° |
| C15 | C16 | O34 | C39 | 106.8° | 160.4° |
| C14 | C17 | H17 | C18 | 125.9° | 122.6° |
| C14 | C17 | H17 | H401 | 117.0° | 118.2° |
| C14 | C17 | C18 | H401 | 120.0° | 119.6° |
| C14 | C17 | C18 | H18 | 112.1° | 78.9° |
| C14 | C17 | C18 | N19 | 7.9° | 42.2° |
| C17 | C14 | C15 | C20 | 6.3° | 0.7° |
| C14 | C17 | C18 | H411 | 127.9° | 162.9° |
| H17 | C17 | C18 | H401 | 119.9° | 118.4° |
| H17 | C17 | C18 | H18 | 8.0° | 159.0° |
| H17 | C17 | C18 | N19 | 127.9° | 79.8° |
| H17 | C17 | C18 | H411 | 112.1° | 40.8° |
| C17 | C18 | H18 | N19 | 126.6° | 122.6° |
| C17 | C18 | H18 | H411 | 116.7° | 119.1° |
| C17 | C18 | N19 | H411 | 120.0° | 120.9° |
| C17 | C18 | N19 | C40 | 81.4° | 170.3° |
| C17 | C18 | N19 | C20 | 43.8° | 67.0° |
| C17 | C18 | N19 | C41 | 161.5° | 53.6° |
| H18 | C18 | N19 | H411 | 120.0° | 117.6° |
| H18 | C18 | N19 | C40 | 158.6° | 68.2° |
| H18 | C18 | N19 | C20 | 76.1° | 54.5° |
| H18 | C18 | N19 | C41 | 41.5° | 175.1° |
| H18 | C18 | C17 | H401 | 127.9° | 40.6° |
| C18 | N19 | C40 | C20 | 120.0° | 123.8° |
| C18 | N19 | C40 | C41 | 114.0° | 118.2° |
| C18 | N19 | C20 | C15 | 66.9° | 52.9° |
| C18 | N19 | C20 | C41 | 110.0° | 121.1° |
| C18 | N19 | C20 | H20 | 47.8° | 170.5° |
| C18 | N19 | C20 | C35 | 148.3° | 67.7° |
| C18 | N19 | C40 | H40 | 180.0° | 176.2° |
| C18 | N19 | C40 | H40A | 60.0° | 63.9° |
| C18 | N19 | C40 | H40B | 60.0° | 56.3° |
| C18 | N19 | C41 | H41 | 180.0° | 62.9° |
| C18 | N19 | C41 | H41A | 60.0° | 177.1° |
| C18 | N19 | C41 | H41B | 60.0° | 57.1° |
| N19 | C18 | C17 | H401 | 112.1° | 161.8° |
| C40 | N19 | C20 | C15 | 59.7° | 174.6° |
| C40 | N19 | C20 | C41 | 123.3° | 117.2° |
| C40 | N19 | C20 | H20 | 174.4° | 67.8° |
| C40 | N19 | C20 | C35 | 85.0° | 54.0° |
| N19 | C40 | H40 | H40A | 120.0° | 120.0° |
| N19 | C40 | H40 | H40B | 120.0° | 120.0° |
| N19 | C40 | H40A | H40B | 120.0° | 120.1° |
| C40 | N19 | C41 | H41 | 57.3° | 179.3° |
| C40 | N19 | C41 | H41A | 177.3° | 59.4° |
| C40 | N19 | C41 | H41B | 62.7° | 60.6° |
| C40 | N19 | C18 | H411 | 38.6° | 49.4° |
| C15 | C20 | N19 | H20 | 114.7° | 117.6° |
| C15 | C20 | N19 | C35 | 144.8° | 120.5° |
| C15 | C20 | H20 | C35 | 117.6° | 117.0° |
| C15 | C20 | C35 | C26 | 147.8° | 149.5° |
| C20 | C15 | C16 | O34 | 11.2° | 0.0° |
| C15 | C20 | C35 | H35 | 27.8° | 88.4° |
| C15 | C20 | C35 | H35A | 92.2° | 29.2° |
| C15 | C20 | N19 | C41 | 177.0° | 68.2° |
| N19 | C20 | H20 | C35 | 124.0° | 124.9° |
| N19 | C20 | C35 | C26 | 66.7° | 89.6° |
| N19 | C20 | C35 | H35 | 173.3° | 32.5° |
| N19 | C20 | C35 | H35A | 53.3° | 150.1° |
| C20 | N19 | C40 | H40 | 60.0° | 60.0° |
| C20 | N19 | C40 | H40A | 180.0° | 59.9° |
| C20 | N19 | C40 | H40B | 59.9° | 179.9° |
| C20 | N19 | C41 | H41 | 69.1° | 59.9° |
| C20 | N19 | C41 | H41A | 50.9° | 60.0° |
| C20 | N19 | C41 | H41B | 170.8° | 180.0° |
| C20 | N19 | C18 | H411 | 163.8° | 172.1° |
| H20 | C20 | C35 | C26 | 31.6° | 32.6° |
| H20 | C20 | C35 | H35 | 88.3° | 154.6° |
| H20 | C20 | C35 | H35A | 151.7° | 87.7° |
| H20 | C20 | N19 | C41 | 62.3° | 49.4° |
| O21 | C22 | C25 | C29 | 161.5° | 178.8° |
| O21 | C22 | C25 | C26 | 159.7° | 179.4° |
| O21 | C22 | C25 | H25 | 20.3° | 0.8° |
| O21 | C22 | C29 | C28 | 134.2° | 178.2° |
| O21 | C22 | C29 | O38 | 39.0° | 2.8° |
| C22 | C25 | C26 | H25 | 180.0° | 179.8° |
| C22 | C25 | C26 | C35 | 179.6° | 179.1° |
| C22 | C25 | C26 | C27 | 1.1° | 1.2° |
| C25 | C22 | C29 | C28 | 2.2° | 2.9° |
| C25 | C22 | C29 | O38 | 175.4° | 176.1° |
| C24 | C23 | H23 | H23A | 117.5° | 120.5° |
| C23 | C24 | C33 | C30 | 179.5° | 179.5° |
| C23 | C24 | C30 | C31 | 179.7° | 177.2° |
| C23 | C24 | C30 | H30 | 0.4° | 3.1° |
| C23 | C24 | C33 | C32 | 177.1° | 177.8° |
| C23 | C24 | C33 | H33 | 2.9° | 2.5° |
| H23 | C23 | C24 | C33 | 150.9° | 111.2° |
| H23 | C23 | C24 | C30 | 29.5° | 68.3° |
| H23A | C23 | C24 | C33 | 30.9° | 9.7° |
| H23A | C23 | C24 | C30 | 149.5° | 170.8° |
| C33 | C24 | C30 | C31 | 0.1° | 3.3° |
| C33 | C24 | C30 | H30 | 179.9° | 176.4° |
| C24 | C33 | C32 | C39 | 3.5° | 0.7° |
| C24 | C33 | C32 | H32 | 176.5° | 179.7° |
| C24 | C33 | C32 | H33 | 180.0° | 179.7° |
| C24 | C30 | C31 | H30 | 180.0° | 179.8° |
| C24 | C30 | C31 | C39 | 1.5° | 0.4° |
| C24 | C30 | C31 | H31 | 178.5° | 179.6° |
| C30 | C24 | C33 | C32 | 2.5° | 2.7° |
| C30 | C24 | C33 | H33 | 177.5° | 177.0° |
| C25 | C26 | C35 | C27 | 178.9° | 179.7° |
| C25 | C26 | C27 | H27 | 179.1° | 177.8° |
| C25 | C26 | C27 | C28 | 0.9° | 3.1° |
| C26 | C25 | C22 | C29 | 1.8° | 1.8° |
| C25 | C26 | C35 | C20 | 159.6° | 64.2° |
| C25 | C26 | C35 | H35 | 80.4° | 173.4° |
| C25 | C26 | C35 | H35A | 39.6° | 56.2° |
| H25 | C25 | C26 | C35 | 0.4° | 0.7° |
| H25 | C25 | C26 | C27 | 178.9° | 179.0° |
| H25 | C25 | C22 | C29 | 178.2° | 178.0° |
| C35 | C26 | C27 | H27 | 0.4° | 1.9° |
| C35 | C26 | C27 | C28 | 179.6° | 177.2° |
| C26 | C35 | C20 | H35 | 120.0° | 122.1° |
| C26 | C35 | C20 | H35A | 120.0° | 120.3° |
| C26 | C35 | H35 | H35A | 116.4° | 117.7° |
| C26 | C27 | H27 | C28 | 180.0° | 179.1° |
| C26 | C27 | C28 | H28 | 178.7° | 178.6° |
| C26 | C27 | C28 | C29 | 1.3° | 2.0° |
| C27 | C26 | C35 | C20 | 19.2° | 116.1° |
| C27 | C26 | C35 | H35 | 100.8° | 6.3° |
| C27 | C26 | C35 | H35A | 139.3° | 123.5° |
| H27 | C27 | C28 | H28 | 1.3° | 0.5° |
| H27 | C27 | C28 | C29 | 178.7° | 179.0° |
| C27 | C28 | H28 | C29 | 180.0° | 179.4° |
| C27 | C28 | C29 | C22 | 2.0° | 1.1° |
| C27 | C28 | C29 | O38 | 175.3° | 177.9° |
| H28 | C28 | C29 | C22 | 178.0° | 178.4° |
| H28 | C28 | C29 | O38 | 4.7° | 2.6° |
| C22 | C29 | C28 | O38 | 173.3° | 179.0° |
| C22 | C29 | O38 | HO38 | 180.0° | 90.0° |
| C28 | C29 | O38 | HO38 | 6.7° | 89.0° |
| C30 | C31 | C39 | H31 | 180.0° | 180.0° |
| C30 | C31 | C39 | C32 | 0.4° | 3.1° |
| C30 | C31 | C39 | O34 | 179.0° | 174.9° |
| H30 | C30 | C31 | C39 | 178.5° | 179.4° |
| H30 | C30 | C31 | H31 | 1.5° | 0.6° |
| C31 | C39 | C32 | O34 | 178.7° | 177.9° |
| C31 | C39 | C32 | H32 | 177.9° | 177.4° |
| C31 | C39 | C32 | C33 | 2.1° | 3.6° |
| C31 | C39 | O34 | C16 | 6.6° | 111.2° |
| H31 | C31 | C39 | C32 | 179.6° | 176.9° |
| H31 | C31 | C39 | O34 | 1.0° | 5.1° |
| C39 | C32 | H32 | C33 | 180.0° | 179.0° |
| C39 | C32 | C33 | H33 | 176.5° | 179.5° |
| C32 | C39 | O34 | C16 | 172.1° | 70.8° |
| H32 | C32 | C33 | H33 | 3.5° | 0.5° |
| H32 | C32 | C39 | O34 | 3.4° | 4.7° |
| C33 | C32 | C39 | O34 | 176.5° | 174.3° |
| C20 | C35 | H35 | H35A | 116.5° | 118.3° |
| C35 | C20 | N19 | C41 | 38.3° | 171.3° |
| O36 | C45 | H45 | H45A | 120.0° | 120.0° |
| O36 | C45 | H45 | H45B | 120.0° | 120.0° |
| O36 | C45 | H45A | H45B | 120.0° | 120.0° |
| C1 | O37 | C46 | H46 | 180.0° | 60.0° |
| C1 | O37 | C46 | H46A | 60.0° | 60.0° |
| C1 | O37 | C46 | H46B | 60.0° | 180.0° |
| H40 | C40 | H40A | H40B | 120.0° | 120.0° |
| H40 | C40 | N19 | C41 | 66.0° | 58.0° |
| H40A | C40 | N19 | C41 | 54.0° | 178.0° |
| H40B | C40 | N19 | C41 | 174.0° | 61.9° |
| N19 | C41 | H41 | H41A | 120.0° | 119.9° |
| N19 | C41 | H41 | H41B | 120.0° | 120.0° |
| N19 | C41 | H41A | H41B | 120.0° | 120.0° |
| C41 | N19 | C18 | H411 | 78.5° | 67.3° |
| H41 | C41 | H41A | H41B | 120.0° | 120.1° |
| N8 | C42 | H42 | H42A | 120.0° | 120.0° |
| N8 | C42 | H42 | H42B | 120.0° | 120.0° |
| N8 | C42 | H42A | H42B | 120.0° | 120.0° |
| H42 | C42 | H42A | H42B | 120.0° | 120.0° |
| H45 | C45 | H45A | H45B | 120.0° | 120.0° |
| O37 | C46 | H46 | H46A | 120.0° | 119.9° |
| O37 | C46 | H46 | H46B | 120.0° | 120.0° |
| O37 | C46 | H46A | H46B | 120.0° | 120.0° |
| H46 | C46 | H46A | H46B | 120.0° | 120.0° |
| H401 | C17 | C18 | H411 | 7.9° | 77.6° |
