GA5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C51 | C50 | sing | 1.53Å | 1.53Å | |
| C53 | C50 | sing | 1.53Å | 1.54Å | |
| C52 | C50 | sing | 1.53Å | 1.53Å | |
| C50 | O49 | sing | 1.45Å | 1.40Å | |
| C35 | C36 | doub | 1.38Å | 1.39Å | Aromatic |
| C35 | C34 | sing | 1.38Å | 1.40Å | Aromatic |
| C36 | C37 | sing | 1.38Å | 1.39Å | Aromatic |
| O49 | C47 | sing | 1.35Å | 1.35Å | |
| C34 | C33 | doub | 1.38Å | 1.39Å | Aromatic |
| C37 | C38 | doub | 1.38Å | 1.39Å | Aromatic |
| O48 | C47 | doub | 1.21Å | 1.22Å | |
| O39 | C40 | sing | 1.43Å | 1.43Å | |
| O39 | C2 | sing | 1.36Å | 1.36Å | |
| C47 | N46 | sing | 1.35Å | 1.36Å | |
| C3 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C33 | C38 | sing | 1.38Å | 1.39Å | Aromatic |
| C38 | C32 | sing | 1.51Å | 1.53Å | |
| C2 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.42Å | Aromatic |
| O9 | S8 | doub | 1.42Å | 1.46Å | |
| C7 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | S8 | sing | 1.76Å | 1.75Å | |
| C32 | C19 | sing | 1.53Å | 1.53Å | |
| N46 | C45 | sing | 1.46Å | 1.45Å | |
| S8 | O10 | doub | 1.42Å | 1.48Å | |
| S8 | N11 | sing | 1.66Å | 1.66Å | |
| C45 | C44 | sing | 1.53Å | 1.53Å | |
| C45 | C27 | sing | 1.51Å | 1.40Å | |
| C19 | N20 | sing | 1.47Å | 1.47Å | |
| C19 | C17 | sing | 1.53Å | 1.52Å | |
| C28 | C27 | doub | 1.39Å | 1.41Å | Aromatic |
| C28 | C23 | sing | 1.39Å | 1.40Å | Aromatic |
| C44 | C43 | sing | 1.53Å | 1.53Å | |
| N11 | C16 | sing | 1.47Å | 1.44Å | |
| N11 | C12 | sing | 1.47Å | 1.45Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| N20 | C21 | sing | 1.35Å | 1.33Å | |
| C27 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| O22 | C21 | doub | 1.22Å | 1.23Å | |
| C21 | C23 | sing | 1.48Å | 1.39Å | |
| C17 | O18 | sing | 1.43Å | 1.45Å | |
| C23 | C24 | doub | 1.40Å | 1.38Å | Aromatic |
| C43 | C42 | sing | 1.53Å | 1.52Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C26 | C42 | sing | 1.51Å | 1.39Å | |
| C26 | C25 | doub | 1.39Å | 1.42Å | Aromatic |
| C42 | O41 | sing | 1.43Å | 1.45Å | |
| C24 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.53Å | 1.52Å | |
| C13 | C15 | sing | 1.53Å | 1.54Å | |
| C40 | H1 | sing | 1.09Å | 1.10Å | |
| C40 | H2 | sing | 1.09Å | 1.10Å | |
| C40 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| O18 | H20 | sing | 0.97Å | 0.95Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| N20 | H22 | sing | 0.97Å | 1.00Å | |
| C24 | H23 | sing | 1.08Å | 1.08Å | |
| C25 | H24 | sing | 1.08Å | 1.08Å | |
| C28 | H25 | sing | 1.08Å | 1.08Å | |
| O41 | H26 | sing | 0.97Å | 0.95Å | |
| C42 | H27 | sing | 1.09Å | 1.10Å | |
| C43 | H28 | sing | 1.09Å | 1.10Å | |
| C43 | H29 | sing | 1.09Å | 1.10Å | |
| C44 | H30 | sing | 1.09Å | 1.10Å | |
| C44 | H31 | sing | 1.09Å | 1.10Å | |
| C45 | H32 | sing | 1.09Å | 1.10Å | |
| N46 | H33 | sing | 0.97Å | 1.00Å | |
| C51 | H34 | sing | 1.09Å | 1.10Å | |
| C51 | H35 | sing | 1.09Å | 1.10Å | |
| C51 | H36 | sing | 1.09Å | 1.10Å | |
| C52 | H37 | sing | 1.09Å | 1.10Å | |
| C52 | H38 | sing | 1.09Å | 1.10Å | |
| C52 | H39 | sing | 1.09Å | 1.10Å | |
| C53 | H40 | sing | 1.09Å | 1.10Å | |
| C53 | H41 | sing | 1.09Å | 1.10Å | |
| C53 | H42 | sing | 1.09Å | 1.10Å | |
| C32 | H43 | sing | 1.09Å | 1.10Å | |
| C32 | H44 | sing | 1.09Å | 1.10Å | |
| C33 | H45 | sing | 1.08Å | 1.08Å | |
| C34 | H46 | sing | 1.08Å | 1.08Å | |
| C35 | H47 | sing | 1.08Å | 1.08Å | |
| C36 | H48 | sing | 1.08Å | 1.08Å | |
| C37 | H49 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C51 | C50 | C53 | 110.8° | 109.5° |
| C51 | C50 | C52 | 108.2° | 109.4° |
| C51 | C50 | O49 | 109.1° | 109.5° |
| C50 | C51 | H34 | 109.5° | 109.5° |
| C50 | C51 | H35 | 109.5° | 109.5° |
| C50 | C51 | H36 | 109.5° | 109.5° |
| C53 | C50 | C52 | 109.4° | 109.5° |
| C53 | C50 | O49 | 103.3° | 109.5° |
| C50 | C53 | H40 | 109.5° | 109.5° |
| C50 | C53 | H41 | 109.5° | 109.5° |
| C50 | C53 | H42 | 109.4° | 109.5° |
| C52 | C50 | O49 | 116.0° | 109.5° |
| C50 | C52 | H37 | 109.5° | 109.4° |
| C50 | C52 | H38 | 109.5° | 109.5° |
| C50 | C52 | H39 | 109.5° | 109.5° |
| C50 | O49 | C47 | 122.6° | 117.0° |
| C36 | C35 | C34 | 118.4° | 120.0° |
| C35 | C36 | C37 | 119.8° | 120.0° |
| C36 | C35 | H47 | 120.8° | 120.0° |
| C35 | C36 | H48 | 120.1° | 120.0° |
| C35 | C34 | C33 | 121.2° | 120.0° |
| C35 | C34 | H46 | 119.4° | 120.0° |
| C34 | C35 | H47 | 120.8° | 120.0° |
| C36 | C37 | C38 | 121.6° | 120.0° |
| C37 | C36 | H48 | 120.1° | 120.0° |
| C36 | C37 | H49 | 119.2° | 119.9° |
| O49 | C47 | O48 | 121.6° | 120.1° |
| O49 | C47 | N46 | 114.8° | 120.0° |
| C34 | C33 | C38 | 119.5° | 120.0° |
| C34 | C33 | H45 | 120.2° | 120.0° |
| C33 | C34 | H46 | 119.4° | 120.0° |
| C37 | C38 | C33 | 118.7° | 120.0° |
| C37 | C38 | C32 | 121.0° | 120.0° |
| C38 | C37 | H49 | 119.2° | 120.1° |
| O48 | C47 | N46 | 123.3° | 119.9° |
| C40 | O39 | C2 | 111.1° | 117.0° |
| O39 | C40 | H1 | 109.5° | 109.4° |
| O39 | C40 | H2 | 109.4° | 109.5° |
| O39 | C40 | H3 | 109.4° | 109.5° |
| O39 | C2 | C3 | 114.7° | 120.0° |
| O39 | C2 | C7 | 124.1° | 120.1° |
| C47 | N46 | C45 | 125.7° | 120.0° |
| C47 | N46 | H33 | 117.1° | 120.0° |
| C2 | C3 | C4 | 119.1° | 119.9° |
| C3 | C2 | C7 | 120.5° | 119.9° |
| C2 | C3 | H4 | 120.4° | 120.1° |
| C3 | C4 | C5 | 119.4° | 120.0° |
| C4 | C3 | H4 | 120.4° | 120.0° |
| C3 | C4 | H5 | 120.3° | 120.0° |
| C33 | C38 | C32 | 120.1° | 120.0° |
| C38 | C33 | H45 | 120.3° | 120.0° |
| C38 | C32 | C19 | 110.7° | 109.5° |
| C38 | C32 | H43 | 109.2° | 109.5° |
| C38 | C32 | H44 | 109.1° | 109.5° |
| C2 | C7 | C6 | 120.1° | 120.0° |
| C2 | C7 | H7 | 119.9° | 120.0° |
| C4 | C5 | C6 | 121.0° | 120.2° |
| C4 | C5 | S8 | 116.6° | 119.9° |
| C5 | C4 | H5 | 120.3° | 120.0° |
| O9 | S8 | C5 | 106.5° | 106.4° |
| O9 | S8 | O10 | 119.2° | 123.1° |
| O9 | S8 | N11 | 108.0° | 106.4° |
| C7 | C6 | C5 | 119.1° | 120.0° |
| C7 | C6 | H6 | 120.4° | 120.0° |
| C6 | C7 | H7 | 119.9° | 120.0° |
| C6 | C5 | S8 | 121.9° | 119.9° |
| C5 | C6 | H6 | 120.4° | 120.0° |
| C5 | S8 | O10 | 107.8° | 106.4° |
| C5 | S8 | N11 | 108.1° | 107.2° |
| C32 | C19 | N20 | 109.2° | 109.5° |
| C32 | C19 | C17 | 113.2° | 109.5° |
| C32 | C19 | H21 | 107.1° | 109.5° |
| C19 | C32 | H43 | 109.2° | 109.5° |
| C19 | C32 | H44 | 109.2° | 109.5° |
| N46 | C45 | C44 | 107.3° | 109.2° |
| N46 | C45 | C27 | 114.3° | 109.3° |
| N46 | C45 | H32 | 107.9° | 109.2° |
| C45 | N46 | H33 | 117.2° | 120.0° |
| O10 | S8 | N11 | 106.9° | 106.4° |
| S8 | N11 | C16 | 120.1° | 120.0° |
| S8 | N11 | C12 | 114.8° | 120.0° |
| C44 | C45 | C27 | 111.5° | 110.6° |
| C45 | C44 | C43 | 108.4° | 108.4° |
| C45 | C44 | H30 | 109.7° | 109.7° |
| C45 | C44 | H31 | 109.7° | 109.7° |
| C44 | C45 | H32 | 107.0° | 109.3° |
| C45 | C27 | C28 | 122.0° | 117.6° |
| C45 | C27 | C26 | 120.6° | 122.6° |
| C27 | C45 | H32 | 108.6° | 109.3° |
| N20 | C19 | C17 | 112.0° | 109.5° |
| C19 | N20 | C21 | 125.3° | 120.0° |
| N20 | C19 | H21 | 107.8° | 109.4° |
| C19 | N20 | H22 | 117.4° | 120.0° |
| C19 | C17 | C16 | 114.9° | 109.5° |
| C19 | C17 | O18 | 110.0° | 109.4° |
| C19 | C17 | H19 | 107.5° | 109.5° |
| C17 | C19 | H21 | 107.2° | 109.4° |
| C27 | C28 | C23 | 124.0° | 120.4° |
| C28 | C27 | C26 | 117.3° | 119.8° |
| C27 | C28 | H25 | 118.0° | 119.8° |
| C28 | C23 | C21 | 123.1° | 120.2° |
| C28 | C23 | C24 | 117.7° | 119.4° |
| C23 | C28 | H25 | 118.0° | 119.7° |
| C44 | C43 | C42 | 109.5° | 108.4° |
| C44 | C43 | H28 | 109.5° | 109.8° |
| C44 | C43 | H29 | 109.5° | 109.7° |
| C43 | C44 | H30 | 109.7° | 109.7° |
| C43 | C44 | H31 | 109.7° | 109.6° |
| C16 | N11 | C12 | 116.8° | 120.0° |
| N11 | C16 | C17 | 112.6° | 109.5° |
| N11 | C16 | H17 | 108.7° | 109.5° |
| N11 | C16 | H18 | 108.7° | 109.5° |
| N11 | C12 | C13 | 116.7° | 109.4° |
| N11 | C12 | H8 | 107.6° | 109.4° |
| N11 | C12 | H9 | 107.6° | 109.5° |
| C16 | C17 | O18 | 108.4° | 109.5° |
| C17 | C16 | H17 | 108.7° | 109.4° |
| C17 | C16 | H18 | 108.7° | 109.4° |
| C16 | C17 | H19 | 107.4° | 109.5° |
| N20 | C21 | O22 | 119.1° | 120.0° |
| N20 | C21 | C23 | 119.3° | 120.0° |
| C21 | N20 | H22 | 117.3° | 120.0° |
| C27 | C26 | C42 | 124.8° | 122.5° |
| C27 | C26 | C25 | 119.4° | 119.9° |
| O22 | C21 | C23 | 121.6° | 120.0° |
| C21 | C23 | C24 | 119.0° | 120.3° |
| O18 | C17 | H19 | 108.4° | 109.4° |
| C17 | O18 | H20 | 109.5° | 114.0° |
| C23 | C24 | C25 | 120.6° | 119.6° |
| C23 | C24 | H23 | 119.7° | 120.1° |
| C43 | C42 | C26 | 114.3° | 110.6° |
| C43 | C42 | O41 | 105.2° | 109.3° |
| C43 | C42 | H27 | 108.2° | 109.2° |
| C42 | C43 | H28 | 109.5° | 109.6° |
| C42 | C43 | H29 | 109.5° | 109.7° |
| C12 | C13 | C14 | 114.5° | 109.5° |
| C12 | C13 | C15 | 109.3° | 109.5° |
| C13 | C12 | H8 | 107.6° | 109.5° |
| C13 | C12 | H9 | 107.6° | 109.5° |
| C12 | C13 | H10 | 107.2° | 109.5° |
| C42 | C26 | C25 | 115.8° | 117.6° |
| C26 | C42 | O41 | 109.8° | 109.2° |
| C26 | C42 | H27 | 110.0° | 109.3° |
| C26 | C25 | C24 | 121.0° | 120.8° |
| C26 | C25 | H24 | 119.5° | 119.6° |
| C42 | O41 | H26 | 109.5° | 114.0° |
| O41 | C42 | H27 | 109.2° | 109.3° |
| C25 | C24 | H23 | 119.7° | 120.3° |
| C24 | C25 | H24 | 119.5° | 119.6° |
| C14 | C13 | C15 | 111.1° | 109.4° |
| C14 | C13 | H10 | 107.3° | 109.5° |
| C13 | C14 | H11 | 109.5° | 109.5° |
| C13 | C14 | H12 | 109.5° | 109.5° |
| C13 | C14 | H13 | 109.5° | 109.4° |
| C15 | C13 | H10 | 107.1° | 109.5° |
| C13 | C15 | H14 | 109.5° | 109.5° |
| C13 | C15 | H15 | 109.4° | 109.5° |
| C13 | C15 | H16 | 109.4° | 109.5° |
| H1 | C40 | H2 | 109.5° | 109.5° |
| H1 | C40 | H3 | 109.5° | 109.5° |
| H2 | C40 | H3 | 109.5° | 109.5° |
| H8 | C12 | H9 | 109.5° | 109.5° |
| H11 | C14 | H12 | 109.5° | 109.5° |
| H11 | C14 | H13 | 109.4° | 109.5° |
| H12 | C14 | H13 | 109.5° | 109.5° |
| H14 | C15 | H15 | 109.5° | 109.5° |
| H14 | C15 | H16 | 109.5° | 109.5° |
| H15 | C15 | H16 | 109.5° | 109.5° |
| H17 | C16 | H18 | 109.5° | 109.5° |
| H28 | C43 | H29 | 109.5° | 109.7° |
| H30 | C44 | H31 | 109.5° | 109.7° |
| H34 | C51 | H35 | 109.5° | 109.5° |
| H34 | C51 | H36 | 109.5° | 109.4° |
| H35 | C51 | H36 | 109.5° | 109.5° |
| H37 | C52 | H38 | 109.5° | 109.5° |
| H37 | C52 | H39 | 109.4° | 109.4° |
| H38 | C52 | H39 | 109.5° | 109.5° |
| H40 | C53 | H41 | 109.5° | 109.5° |
| H40 | C53 | H42 | 109.5° | 109.4° |
| H41 | C53 | H42 | 109.5° | 109.5° |
| H43 | C32 | H44 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C51 | C50 | C53 | C52 | 119.1° | 120.0° |
| C51 | C50 | C53 | O49 | 116.7° | 120.0° |
| C51 | C50 | C52 | O49 | 123.0° | 120.0° |
| C51 | C50 | O49 | C47 | 78.8° | 57.1° |
| C50 | C51 | H34 | H35 | 120.0° | 120.0° |
| C50 | C51 | H34 | H36 | 120.0° | 120.0° |
| C50 | C51 | H35 | H36 | 120.0° | 120.0° |
| C51 | C50 | C52 | H37 | 180.0° | 180.0° |
| C51 | C50 | C52 | H38 | 60.0° | 60.0° |
| C51 | C50 | C52 | H39 | 60.0° | 60.0° |
| C51 | C50 | C53 | H40 | 180.0° | 54.6° |
| C51 | C50 | C53 | H41 | 60.0° | 65.4° |
| C51 | C50 | C53 | H42 | 60.0° | 174.6° |
| C53 | C50 | C52 | O49 | 116.3° | 120.0° |
| C53 | C50 | O49 | C47 | 163.3° | 62.9° |
| C53 | C50 | C51 | H34 | 180.0° | 180.0° |
| C53 | C50 | C51 | H35 | 60.0° | 60.0° |
| C53 | C50 | C51 | H36 | 60.0° | 60.0° |
| C53 | C50 | C52 | H37 | 59.3° | 60.0° |
| C53 | C50 | C52 | H38 | 60.8° | 60.0° |
| C53 | C50 | C52 | H39 | 179.2° | 180.0° |
| C50 | C53 | H40 | H41 | 120.0° | 120.0° |
| C50 | C53 | H40 | H42 | 120.0° | 120.0° |
| C50 | C53 | H41 | H42 | 120.0° | 120.0° |
| C52 | C50 | O49 | C47 | 43.7° | 177.0° |
| C52 | C50 | C51 | H34 | 60.1° | 60.0° |
| C52 | C50 | C51 | H35 | 59.9° | 60.0° |
| C52 | C50 | C51 | H36 | 179.8° | 180.0° |
| C50 | C52 | H37 | H38 | 120.0° | 120.0° |
| C50 | C52 | H37 | H39 | 120.0° | 120.0° |
| C50 | C52 | H38 | H39 | 120.0° | 120.1° |
| C52 | C50 | C53 | H40 | 60.8° | 174.6° |
| C52 | C50 | C53 | H41 | 179.1° | 54.6° |
| C52 | C50 | C53 | H42 | 59.2° | 65.4° |
| C50 | O49 | C47 | O48 | 13.9° | 5.1° |
| C50 | O49 | C47 | N46 | 172.3° | 174.9° |
| O49 | C50 | C51 | H34 | 67.0° | 59.9° |
| O49 | C50 | C51 | H35 | 173.0° | 180.0° |
| O49 | C50 | C51 | H36 | 53.1° | 60.0° |
| O49 | C50 | C52 | H37 | 57.0° | 60.0° |
| O49 | C50 | C52 | H38 | 177.0° | 180.0° |
| O49 | C50 | C52 | H39 | 63.0° | 59.9° |
| O49 | C50 | C53 | H40 | 63.3° | 65.4° |
| O49 | C50 | C53 | H41 | 56.7° | 174.6° |
| O49 | C50 | C53 | H42 | 176.7° | 54.6° |
| C36 | C35 | C34 | H47 | 180.0° | 180.0° |
| C35 | C36 | C37 | H48 | 180.0° | 179.9° |
| C36 | C35 | C34 | C33 | 9.9° | 0.0° |
| C35 | C36 | C37 | C38 | 2.7° | 0.0° |
| C36 | C35 | C34 | H46 | 170.1° | 180.0° |
| C35 | C36 | C37 | H49 | 177.3° | 180.0° |
| C34 | C35 | C36 | C37 | 7.3° | 0.0° |
| C35 | C34 | C33 | H46 | 180.0° | 180.0° |
| C35 | C34 | C33 | C38 | 7.8° | 0.1° |
| C35 | C34 | C33 | H45 | 172.2° | 179.8° |
| C34 | C35 | C36 | H48 | 172.7° | 180.0° |
| C36 | C37 | C38 | H49 | 180.0° | 180.0° |
| C36 | C37 | C38 | C33 | 0.4° | 0.1° |
| C36 | C37 | C38 | C32 | 174.8° | 179.7° |
| C37 | C36 | C35 | H47 | 172.7° | 180.0° |
| O49 | C47 | O48 | N46 | 173.3° | 180.0° |
| O49 | C47 | N46 | C45 | 175.9° | 175.1° |
| O49 | C47 | N46 | H33 | 4.1° | 4.9° |
| C34 | C33 | C38 | C37 | 2.9° | 0.1° |
| C34 | C33 | C38 | H45 | 180.0° | 179.8° |
| C34 | C33 | C38 | C32 | 177.4° | 179.8° |
| C33 | C34 | C35 | H47 | 170.1° | 180.0° |
| C37 | C38 | C33 | C32 | 174.4° | 179.7° |
| C37 | C38 | C32 | C19 | 75.5° | 93.4° |
| C37 | C38 | C32 | H43 | 44.7° | 146.6° |
| C37 | C38 | C32 | H44 | 164.4° | 26.6° |
| C37 | C38 | C33 | H45 | 177.1° | 179.7° |
| C38 | C37 | C36 | H48 | 177.3° | 179.9° |
| O48 | C47 | N46 | C45 | 10.4° | 5.0° |
| O48 | C47 | N46 | H33 | 169.6° | 175.1° |
| C40 | O39 | C2 | C3 | 169.0° | 0.3° |
| C40 | O39 | C2 | C7 | 1.3° | 180.0° |
| O39 | C40 | H1 | H2 | 120.0° | 120.0° |
| O39 | C40 | H1 | H3 | 120.0° | 120.0° |
| O39 | C40 | H2 | H3 | 120.0° | 120.0° |
| O39 | C2 | C3 | C7 | 170.6° | 179.7° |
| O39 | C2 | C3 | C4 | 177.6° | 180.0° |
| O39 | C2 | C7 | C6 | 176.9° | 179.7° |
| C2 | O39 | C40 | H1 | 180.0° | 180.0° |
| C2 | O39 | C40 | H2 | 60.0° | 60.0° |
| C2 | O39 | C40 | H3 | 60.0° | 60.0° |
| O39 | C2 | C3 | H4 | 2.4° | 0.0° |
| O39 | C2 | C7 | H7 | 3.1° | 0.0° |
| C47 | N46 | C45 | H33 | 180.0° | 179.9° |
| C47 | N46 | C45 | C44 | 86.8° | 149.9° |
| C47 | N46 | C45 | C27 | 149.0° | 89.0° |
| C47 | N46 | C45 | H32 | 28.2° | 30.5° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C3 | C2 | C7 | C6 | 7.2° | 0.6° |
| C2 | C3 | C4 | H5 | 179.8° | 180.0° |
| C3 | C2 | C7 | H7 | 172.8° | 179.8° |
| C4 | C3 | C2 | C7 | 7.0° | 0.2° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 6.5° | 0.0° |
| C3 | C4 | C5 | S8 | 178.6° | 180.0° |
| C33 | C38 | C32 | C19 | 98.8° | 87.0° |
| C33 | C38 | C32 | H43 | 141.0° | 33.1° |
| C33 | C38 | C32 | H44 | 21.4° | 153.0° |
| C38 | C33 | C34 | H46 | 172.2° | 180.0° |
| C33 | C38 | C37 | H49 | 179.6° | 180.0° |
| C38 | C32 | C19 | H43 | 120.2° | 120.0° |
| C38 | C32 | C19 | H44 | 120.2° | 120.0° |
| C38 | C32 | C19 | N20 | 54.3° | 62.8° |
| C38 | C32 | C19 | C17 | 179.8° | 177.1° |
| C38 | C32 | C19 | H21 | 62.2° | 57.1° |
| C38 | C32 | H43 | H44 | 119.4° | 120.0° |
| C32 | C38 | C33 | H45 | 2.6° | 0.1° |
| C32 | C38 | C37 | H49 | 5.2° | 0.3° |
| C2 | C7 | C6 | H7 | 180.0° | 179.7° |
| C2 | C7 | C6 | C5 | 0.4° | 0.6° |
| C7 | C2 | C3 | H4 | 173.0° | 179.8° |
| C2 | C7 | C6 | H6 | 179.6° | 179.7° |
| C4 | C5 | S8 | O9 | 27.7° | 156.5° |
| C4 | C5 | C6 | C7 | 6.4° | 0.3° |
| C4 | C5 | C6 | S8 | 171.6° | 180.0° |
| C4 | C5 | S8 | O10 | 156.7° | 23.5° |
| C4 | C5 | S8 | N11 | 88.1° | 90.0° |
| C5 | C4 | C3 | H4 | 179.7° | 179.9° |
| C4 | C5 | C6 | H6 | 173.6° | 180.0° |
| O9 | S8 | C5 | C6 | 144.2° | 23.5° |
| O9 | S8 | C5 | O10 | 129.0° | 132.9° |
| O9 | S8 | C5 | N11 | 115.8° | 113.6° |
| O9 | S8 | O10 | N11 | 122.6° | 122.9° |
| O9 | S8 | N11 | C16 | 26.8° | 23.6° |
| O9 | S8 | N11 | C12 | 174.0° | 156.4° |
| C7 | C6 | C5 | H6 | 180.0° | 179.7° |
| C7 | C6 | C5 | S8 | 178.0° | 179.7° |
| C6 | C5 | S8 | O10 | 15.3° | 156.5° |
| C6 | C5 | S8 | N11 | 100.0° | 90.0° |
| C6 | C5 | C4 | H5 | 173.5° | 180.0° |
| C5 | C6 | C7 | H7 | 179.6° | 179.7° |
| C5 | S8 | O10 | N11 | 116.0° | 114.1° |
| C5 | S8 | N11 | C16 | 88.0° | 90.0° |
| C5 | S8 | N11 | C12 | 59.2° | 90.0° |
| S8 | C5 | C4 | H5 | 1.4° | 0.0° |
| S8 | C5 | C6 | H6 | 2.0° | 0.0° |
| C32 | C19 | N20 | C17 | 126.2° | 120.1° |
| C32 | C19 | N20 | H21 | 116.1° | 120.0° |
| C32 | C19 | C17 | H21 | 117.9° | 120.0° |
| C32 | C19 | C17 | C16 | 68.4° | 65.0° |
| C32 | C19 | N20 | C21 | 128.1° | 92.4° |
| C32 | C19 | C17 | O18 | 54.2° | 55.0° |
| C32 | C19 | C17 | H19 | 172.1° | 175.0° |
| C32 | C19 | N20 | H22 | 51.9° | 87.6° |
| C19 | C32 | H43 | H44 | 119.5° | 120.0° |
| N46 | C45 | C44 | C27 | 125.8° | 120.3° |
| N46 | C45 | C44 | H32 | 115.6° | 119.4° |
| N46 | C45 | C27 | H32 | 120.5° | 119.5° |
| N46 | C45 | C27 | C28 | 34.0° | 76.9° |
| N46 | C45 | C44 | C43 | 178.9° | 69.1° |
| N46 | C45 | C27 | C26 | 149.7° | 102.4° |
| N46 | C45 | C44 | H30 | 61.2° | 171.1° |
| N46 | C45 | C44 | H31 | 59.1° | 50.6° |
| O10 | S8 | N11 | C16 | 156.2° | 156.5° |
| O10 | S8 | N11 | C12 | 56.6° | 23.5° |
| S8 | N11 | C16 | C12 | 146.6° | 180.0° |
| S8 | N11 | C16 | C17 | 110.8° | 94.3° |
| S8 | N11 | C12 | C13 | 136.3° | 92.9° |
| S8 | N11 | C12 | H8 | 15.3° | 147.1° |
| S8 | N11 | C12 | H9 | 102.7° | 27.1° |
| S8 | N11 | C16 | H17 | 128.7° | 145.7° |
| S8 | N11 | C16 | H18 | 9.6° | 25.7° |
| C44 | C45 | C27 | H32 | 117.6° | 120.3° |
| C44 | C45 | C27 | C28 | 155.9° | 162.8° |
| C45 | C44 | C43 | H30 | 119.9° | 119.8° |
| C45 | C44 | C43 | H31 | 119.8° | 119.8° |
| C44 | C45 | C27 | C26 | 27.8° | 17.8° |
| C45 | C44 | C43 | C42 | 60.9° | 70.0° |
| C45 | C44 | C43 | H28 | 179.1° | 170.4° |
| C45 | C44 | C43 | H29 | 59.1° | 49.7° |
| C45 | C44 | H30 | H31 | 120.5° | 120.6° |
| C44 | C45 | N46 | H33 | 93.2° | 30.1° |
| C45 | C27 | C28 | C26 | 176.4° | 179.4° |
| C45 | C27 | C28 | C23 | 174.5° | 179.7° |
| C27 | C45 | C44 | C43 | 55.2° | 51.2° |
| C45 | C27 | C26 | C42 | 5.6° | 0.8° |
| C45 | C27 | C26 | C25 | 175.2° | 179.3° |
| C45 | C27 | C28 | H25 | 5.5° | 0.9° |
| C27 | C45 | C44 | H30 | 64.6° | 68.6° |
| C27 | C45 | C44 | H31 | 175.1° | 170.9° |
| C27 | C45 | N46 | H33 | 31.0° | 91.0° |
| N20 | C19 | C17 | H21 | 118.1° | 119.9° |
| N20 | C19 | C17 | C16 | 167.6° | 175.0° |
| C19 | N20 | C21 | H22 | 180.0° | 180.0° |
| C19 | N20 | C21 | O22 | 8.2° | 4.5° |
| C19 | N20 | C21 | C23 | 171.8° | 175.6° |
| N20 | C19 | C17 | O18 | 69.8° | 65.0° |
| N20 | C19 | C17 | H19 | 48.1° | 54.9° |
| N20 | C19 | C32 | H43 | 174.5° | 57.2° |
| N20 | C19 | C32 | H44 | 65.8° | 177.2° |
| C19 | C17 | C16 | N11 | 68.7° | 175.0° |
| C19 | C17 | C16 | O18 | 123.5° | 119.9° |
| C19 | C17 | C16 | H19 | 119.6° | 120.1° |
| C17 | C19 | N20 | C21 | 105.7° | 147.5° |
| C19 | C17 | O18 | H19 | 117.3° | 120.0° |
| C19 | C17 | C16 | H17 | 170.9° | 64.9° |
| C19 | C17 | C16 | H18 | 51.8° | 55.0° |
| C19 | C17 | O18 | H20 | 180.0° | 60.1° |
| C17 | C19 | N20 | H22 | 74.3° | 32.4° |
| C17 | C19 | C32 | H43 | 60.0° | 62.8° |
| C17 | C19 | C32 | H44 | 59.7° | 57.2° |
| C27 | C28 | C23 | H25 | 180.0° | 179.4° |
| C27 | C28 | C23 | C21 | 172.3° | 179.8° |
| C27 | C28 | C23 | C24 | 1.8° | 0.5° |
| C28 | C27 | C26 | C42 | 178.0° | 179.9° |
| C28 | C27 | C26 | C25 | 1.2° | 0.0° |
| C28 | C27 | C45 | H32 | 86.5° | 42.6° |
| C28 | C23 | C21 | N20 | 70.9° | 4.9° |
| C23 | C28 | C27 | C26 | 1.9° | 0.4° |
| C28 | C23 | C21 | O22 | 109.1° | 175.1° |
| C28 | C23 | C21 | C24 | 174.0° | 179.7° |
| C28 | C23 | C24 | C25 | 1.0° | 0.4° |
| C28 | C23 | C24 | H23 | 178.9° | 179.6° |
| C44 | C43 | C42 | H28 | 120.0° | 119.8° |
| C44 | C43 | C42 | H29 | 120.0° | 119.8° |
| C44 | C43 | C42 | C26 | 39.2° | 51.2° |
| C44 | C43 | C42 | O41 | 81.2° | 171.5° |
| C44 | C43 | C42 | H27 | 162.1° | 69.1° |
| C44 | C43 | H28 | H29 | 120.0° | 120.6° |
| C43 | C44 | H30 | H31 | 120.5° | 120.4° |
| C43 | C44 | C45 | H32 | 63.3° | 171.4° |
| N11 | C16 | C17 | H17 | 120.4° | 120.0° |
| N11 | C16 | C17 | H18 | 120.5° | 120.0° |
| N11 | C16 | C17 | O18 | 167.8° | 65.0° |
| C16 | N11 | C12 | C13 | 75.4° | 87.1° |
| C16 | N11 | C12 | H8 | 163.6° | 32.9° |
| C16 | N11 | C12 | H9 | 45.7° | 152.9° |
| N11 | C16 | H17 | H18 | 118.6° | 120.1° |
| N11 | C16 | C17 | H19 | 50.9° | 55.0° |
| C12 | N11 | C16 | C17 | 102.6° | 85.7° |
| N11 | C12 | C13 | H8 | 121.0° | 120.0° |
| N11 | C12 | C13 | H9 | 121.0° | 120.0° |
| N11 | C12 | C13 | C14 | 60.5° | 62.6° |
| N11 | C12 | C13 | C15 | 174.2° | 177.4° |
| N11 | C12 | H8 | H9 | 116.7° | 120.0° |
| N11 | C12 | C13 | H10 | 58.4° | 57.4° |
| C12 | N11 | C16 | H17 | 17.9° | 34.3° |
| C12 | N11 | C16 | H18 | 136.9° | 154.3° |
| C16 | C17 | O18 | H19 | 116.3° | 120.0° |
| C17 | C16 | H17 | H18 | 118.6° | 119.9° |
| C16 | C17 | O18 | H20 | 53.6° | 59.9° |
| C16 | C17 | C19 | H21 | 49.5° | 55.1° |
| N20 | C21 | O22 | C23 | 180.0° | 180.0° |
| N20 | C21 | C23 | C24 | 115.1° | 174.8° |
| C21 | N20 | C19 | H21 | 12.0° | 27.6° |
| C27 | C26 | C42 | C43 | 11.5° | 17.9° |
| C27 | C26 | C42 | C25 | 179.3° | 179.9° |
| C27 | C26 | C42 | O41 | 106.4° | 138.2° |
| C27 | C26 | C25 | C24 | 0.6° | 0.1° |
| C27 | C26 | C25 | H24 | 179.4° | 179.8° |
| C26 | C27 | C28 | H25 | 178.1° | 179.8° |
| C27 | C26 | C42 | H27 | 133.4° | 102.4° |
| C26 | C27 | C45 | H32 | 89.8° | 138.1° |
| O22 | C21 | C23 | C24 | 64.9° | 5.2° |
| O22 | C21 | N20 | H22 | 171.8° | 175.5° |
| C21 | C23 | C24 | C25 | 173.3° | 179.9° |
| C23 | C21 | N20 | H22 | 8.2° | 4.5° |
| C21 | C23 | C24 | H23 | 6.8° | 0.1° |
| C21 | C23 | C28 | H25 | 7.8° | 0.4° |
| O18 | C17 | C16 | H17 | 47.4° | 55.0° |
| O18 | C17 | C16 | H18 | 71.7° | 175.0° |
| O18 | C17 | C19 | H21 | 172.1° | 175.0° |
| C23 | C24 | C25 | C26 | 0.5° | 0.1° |
| C23 | C24 | C25 | H23 | 180.0° | 180.0° |
| C23 | C24 | C25 | H24 | 179.5° | 180.0° |
| C24 | C23 | C28 | H25 | 178.2° | 180.0° |
| C43 | C42 | C26 | O41 | 117.8° | 120.3° |
| C43 | C42 | C26 | H27 | 122.0° | 120.2° |
| C43 | C42 | C26 | C25 | 169.3° | 162.3° |
| C43 | C42 | O41 | H27 | 116.0° | 119.4° |
| C43 | C42 | O41 | H26 | 180.0° | 178.9° |
| C42 | C43 | H28 | H29 | 120.0° | 120.5° |
| C42 | C43 | C44 | H30 | 59.0° | 49.8° |
| C42 | C43 | C44 | H31 | 179.3° | 170.3° |
| C12 | C13 | C14 | C15 | 124.4° | 120.0° |
| C12 | C13 | C14 | H10 | 118.9° | 120.0° |
| C12 | C13 | C15 | H10 | 115.8° | 120.0° |
| C13 | C12 | H8 | H9 | 116.7° | 120.0° |
| C12 | C13 | C14 | H11 | 180.0° | 52.6° |
| C12 | C13 | C14 | H12 | 60.0° | 172.6° |
| C12 | C13 | C14 | H13 | 60.0° | 67.4° |
| C12 | C13 | C15 | H14 | 180.0° | 60.0° |
| C12 | C13 | C15 | H15 | 60.0° | 180.0° |
| C12 | C13 | C15 | H16 | 60.0° | 60.0° |
| C26 | C42 | O41 | H27 | 120.7° | 119.5° |
| C42 | C26 | C25 | C24 | 178.7° | 179.7° |
| C42 | C26 | C25 | H24 | 1.3° | 0.3° |
| C26 | C42 | O41 | H26 | 56.6° | 60.1° |
| C26 | C42 | C43 | H28 | 159.2° | 170.9° |
| C26 | C42 | C43 | H29 | 80.8° | 68.6° |
| C25 | C26 | C42 | O41 | 72.9° | 42.0° |
| C26 | C25 | C24 | H24 | 180.0° | 180.0° |
| C26 | C25 | C24 | H23 | 179.5° | 179.9° |
| C25 | C26 | C42 | H27 | 47.3° | 77.5° |
| O41 | C42 | C43 | H28 | 38.8° | 68.8° |
| O41 | C42 | C43 | H29 | 158.8° | 51.7° |
| C14 | C13 | C15 | H10 | 116.9° | 120.0° |
| C14 | C13 | C12 | H8 | 60.6° | 57.3° |
| C14 | C13 | C12 | H9 | 178.5° | 177.4° |
| C13 | C14 | H11 | H12 | 120.0° | 120.0° |
| C13 | C14 | H11 | H13 | 120.0° | 120.0° |
| C13 | C14 | H12 | H13 | 120.0° | 120.0° |
| C14 | C13 | C15 | H14 | 52.7° | 180.0° |
| C14 | C13 | C15 | H15 | 67.3° | 60.0° |
| C14 | C13 | C15 | H16 | 172.7° | 60.0° |
| C15 | C13 | C12 | H8 | 64.8° | 62.6° |
| C15 | C13 | C12 | H9 | 53.2° | 57.4° |
| C15 | C13 | C14 | H11 | 55.6° | 67.4° |
| C15 | C13 | C14 | H12 | 175.6° | 52.7° |
| C15 | C13 | C14 | H13 | 64.4° | 172.6° |
| C13 | C15 | H14 | H15 | 120.0° | 120.0° |
| C13 | C15 | H14 | H16 | 120.0° | 120.0° |
| C13 | C15 | H15 | H16 | 120.0° | 120.0° |
| H1 | C40 | H2 | H3 | 120.0° | 120.1° |
| H4 | C3 | C4 | H5 | 0.3° | 0.0° |
| H6 | C6 | C7 | H7 | 0.4° | 0.0° |
| H8 | C12 | C13 | H10 | 179.5° | 177.3° |
| H9 | C12 | C13 | H10 | 62.6° | 62.6° |
| H10 | C13 | C14 | H11 | 61.2° | 172.6° |
| H10 | C13 | C14 | H12 | 58.9° | 67.4° |
| H10 | C13 | C14 | H13 | 178.9° | 52.6° |
| H10 | C13 | C15 | H14 | 64.1° | 60.0° |
| H10 | C13 | C15 | H15 | 175.8° | 60.0° |
| H10 | C13 | C15 | H16 | 55.9° | 180.0° |
| H11 | C14 | H12 | H13 | 119.9° | 120.1° |
| H14 | C15 | H15 | H16 | 120.0° | 120.0° |
| H17 | C16 | C17 | H19 | 69.6° | 175.0° |
| H18 | C16 | C17 | H19 | 171.3° | 65.0° |
| H19 | C17 | O18 | H20 | 62.7° | 180.0° |
| H19 | C17 | C19 | H21 | 70.0° | 65.0° |
| H21 | C19 | N20 | H22 | 168.0° | 152.4° |
| H21 | C19 | C32 | H43 | 58.0° | 177.2° |
| H21 | C19 | C32 | H44 | 177.6° | 62.9° |
| H23 | C24 | C25 | H24 | 0.5° | 0.0° |
| H26 | O41 | C42 | H27 | 64.0° | 59.4° |
| H27 | C42 | C43 | H28 | 77.9° | 50.7° |
| H27 | C42 | C43 | H29 | 42.1° | 171.2° |
| H28 | C43 | C44 | H30 | 61.0° | 69.9° |
| H28 | C43 | C44 | H31 | 59.3° | 50.6° |
| H29 | C43 | C44 | H30 | 179.0° | 169.5° |
| H29 | C43 | C44 | H31 | 60.7° | 70.0° |
| H30 | C44 | C45 | H32 | 176.8° | 51.7° |
| H31 | C44 | C45 | H32 | 56.5° | 68.8° |
| H32 | C45 | N46 | H33 | 151.8° | 149.6° |
| H34 | C51 | H35 | H36 | 120.0° | 120.0° |
| H37 | C52 | H38 | H39 | 119.9° | 120.0° |
| H40 | C53 | H41 | H42 | 120.0° | 119.9° |
| H45 | C33 | C34 | H46 | 7.8° | 0.2° |
| H46 | C34 | C35 | H47 | 9.9° | 0.0° |
| H47 | C35 | C36 | H48 | 7.3° | 0.1° |
| H48 | C36 | C37 | H49 | 2.7° | 0.1° |
