GR5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F62 | C36 | sing | 1.35Å | 1.35Å | |
| C35 | C36 | doub | 1.38Å | 1.38Å | Aromatic |
| C35 | C34 | sing | 1.38Å | 1.40Å | Aromatic |
| C36 | C37 | sing | 1.39Å | 1.39Å | Aromatic |
| F61 | C34 | sing | 1.35Å | 1.35Å | |
| C34 | C33 | doub | 1.38Å | 1.37Å | Aromatic |
| C37 | C38 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C6 | doub | 1.37Å | 1.39Å | Aromatic |
| C7 | C2 | sing | 1.41Å | 1.36Å | Aromatic |
| N52 | C2 | sing | 1.35Å | 1.35Å | Aromatic |
| N52 | C53 | doub | 1.29Å | 1.32Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C33 | C38 | sing | 1.38Å | 1.40Å | Aromatic |
| C38 | C32 | sing | 1.51Å | 1.53Å | |
| C2 | C3 | doub | 1.40Å | 1.35Å | Aromatic |
| O9 | S8 | doub | 1.42Å | 1.45Å | |
| N54 | C53 | sing | 1.38Å | 1.30Å | |
| N54 | C55 | sing | 1.47Å | 1.44Å | |
| C53 | S51 | sing | 1.76Å | 1.73Å | Aromatic |
| C57 | C55 | sing | 1.53Å | 1.50Å | |
| C57 | C56 | sing | 1.53Å | 1.53Å | |
| C5 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | S8 | sing | 1.76Å | 1.74Å | |
| C55 | C56 | sing | 1.53Å | 1.52Å | |
| C3 | S51 | sing | 1.76Å | 1.73Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.32Å | Aromatic |
| C32 | C19 | sing | 1.53Å | 1.55Å | |
| S8 | O10 | doub | 1.42Å | 1.49Å | |
| S8 | N11 | sing | 1.66Å | 1.63Å | |
| C41 | C42 | sing | 1.53Å | 1.48Å | |
| C41 | C25 | sing | 1.51Å | 1.48Å | |
| C19 | N20 | sing | 1.46Å | 1.48Å | |
| C19 | C17 | sing | 1.53Å | 1.53Å | |
| C42 | O43 | sing | 1.43Å | 1.41Å | |
| O22 | C21 | doub | 1.21Å | 1.24Å | |
| N11 | C16 | sing | 1.46Å | 1.45Å | |
| N11 | C12 | sing | 1.46Å | 1.46Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C25 | C24 | sing | 1.55Å | 1.51Å | |
| C25 | C26 | sing | 1.51Å | 1.49Å | |
| C21 | N20 | sing | 1.35Å | 1.34Å | |
| C21 | O23 | sing | 1.35Å | 1.35Å | |
| C24 | O23 | sing | 1.45Å | 1.43Å | |
| C24 | C31 | sing | 1.55Å | 1.53Å | |
| C17 | O18 | sing | 1.43Å | 1.43Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| O43 | C27 | sing | 1.42Å | 1.43Å | |
| C26 | C27 | sing | 1.52Å | 1.51Å | |
| C26 | C30 | sing | 1.55Å | 1.52Å | |
| C31 | C30 | sing | 1.54Å | 1.52Å | |
| C27 | O28 | sing | 1.45Å | 1.44Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| C13 | C15 | sing | 1.53Å | 1.55Å | |
| C30 | C29 | sing | 1.54Å | 1.52Å | |
| O28 | C29 | sing | 1.45Å | 1.44Å | |
| N54 | H1 | sing | 0.97Å | 1.00Å | |
| C55 | H2 | sing | 1.09Å | 1.10Å | |
| C56 | H3 | sing | 1.09Å | 1.10Å | |
| C56 | H4 | sing | 1.09Å | 1.10Å | |
| C57 | H5 | sing | 1.09Å | 1.10Å | |
| C57 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| O18 | H22 | sing | 0.97Å | 0.95Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å | |
| N20 | H24 | sing | 0.97Å | 1.00Å | |
| C32 | H25 | sing | 1.09Å | 1.10Å | |
| C32 | H26 | sing | 1.09Å | 1.10Å | |
| C33 | H27 | sing | 1.08Å | 1.08Å | |
| C35 | H28 | sing | 1.08Å | 1.08Å | |
| C37 | H29 | sing | 1.08Å | 1.08Å | |
| C24 | H30 | sing | 1.09Å | 1.10Å | |
| C25 | H31 | sing | 1.09Å | 1.10Å | |
| C26 | H32 | sing | 1.09Å | 1.10Å | |
| C27 | H33 | sing | 1.09Å | 1.10Å | |
| C29 | H34 | sing | 1.09Å | 1.10Å | |
| C29 | H35 | sing | 1.09Å | 1.10Å | |
| C30 | H36 | sing | 1.09Å | 1.10Å | |
| C31 | H37 | sing | 1.09Å | 1.10Å | |
| C31 | H38 | sing | 1.09Å | 1.10Å | |
| C41 | H39 | sing | 1.09Å | 1.10Å | |
| C41 | H40 | sing | 1.09Å | 1.10Å | |
| C42 | H41 | sing | 1.09Å | 1.10Å | |
| C42 | H42 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F62 | C36 | C35 | 117.4° | 120.0° |
| F62 | C36 | C37 | 118.6° | 120.0° |
| C36 | C35 | C34 | 118.2° | 120.0° |
| C35 | C36 | C37 | 124.0° | 120.0° |
| C36 | C35 | H28 | 120.9° | 120.1° |
| C35 | C34 | F61 | 117.9° | 120.0° |
| C35 | C34 | C33 | 120.2° | 120.0° |
| C34 | C35 | H28 | 120.9° | 120.0° |
| C36 | C37 | C38 | 116.0° | 120.0° |
| C36 | C37 | H29 | 122.0° | 120.0° |
| F61 | C34 | C33 | 121.9° | 120.0° |
| C34 | C33 | C38 | 120.1° | 120.0° |
| C34 | C33 | H27 | 120.0° | 120.0° |
| C37 | C38 | C33 | 121.5° | 120.1° |
| C37 | C38 | C32 | 120.3° | 119.9° |
| C38 | C37 | H29 | 122.0° | 120.0° |
| C6 | C7 | C2 | 121.0° | 120.5° |
| C7 | C6 | C5 | 118.6° | 120.6° |
| C7 | C6 | H8 | 120.7° | 119.7° |
| C6 | C7 | H9 | 119.5° | 119.8° |
| C7 | C2 | N52 | 126.2° | 128.8° |
| C7 | C2 | C3 | 117.2° | 118.4° |
| C2 | C7 | H9 | 119.5° | 119.8° |
| C2 | N52 | C53 | 116.4° | 117.9° |
| N52 | C2 | C3 | 116.4° | 112.9° |
| N52 | C53 | N54 | 119.2° | 124.8° |
| N52 | C53 | S51 | 107.1° | 110.4° |
| C6 | C5 | C4 | 119.5° | 120.0° |
| C6 | C5 | S8 | 120.5° | 120.0° |
| C5 | C6 | H8 | 120.7° | 119.7° |
| C33 | C38 | C32 | 118.2° | 120.0° |
| C38 | C33 | H27 | 120.0° | 120.0° |
| C38 | C32 | C19 | 107.7° | 109.5° |
| C38 | C32 | H25 | 109.9° | 109.5° |
| C38 | C32 | H26 | 109.9° | 109.5° |
| C2 | C3 | S51 | 105.7° | 108.4° |
| C2 | C3 | C4 | 125.4° | 120.4° |
| O9 | S8 | C5 | 110.3° | 106.4° |
| O9 | S8 | O10 | 116.3° | 123.2° |
| O9 | S8 | N11 | 108.1° | 106.4° |
| C53 | N54 | C55 | 126.2° | 120.0° |
| N54 | C53 | S51 | 133.8° | 124.8° |
| C53 | N54 | H1 | 105.1° | 120.1° |
| N54 | C55 | C57 | 113.3° | 117.5° |
| N54 | C55 | C56 | 117.8° | 117.5° |
| C55 | N54 | H1 | 105.1° | 119.9° |
| N54 | C55 | H2 | 118.3° | 115.5° |
| C53 | S51 | C3 | 94.4° | 90.5° |
| C55 | C57 | C56 | 60.3° | 60.0° |
| C57 | C55 | C56 | 60.8° | 60.0° |
| C57 | C55 | H2 | 117.1° | 117.5° |
| C55 | C57 | H5 | 120.0° | 117.5° |
| C55 | C57 | H6 | 120.0° | 117.5° |
| C57 | C56 | C55 | 58.9° | 60.0° |
| C57 | C56 | H3 | 120.2° | 117.5° |
| C57 | C56 | H4 | 120.2° | 117.5° |
| C56 | C57 | H5 | 120.0° | 117.5° |
| C56 | C57 | H6 | 120.0° | 117.5° |
| C4 | C5 | S8 | 119.8° | 120.0° |
| C5 | C4 | C3 | 117.3° | 120.2° |
| C5 | C4 | H7 | 121.3° | 119.9° |
| C5 | S8 | O10 | 108.3° | 106.4° |
| C5 | S8 | N11 | 109.2° | 107.2° |
| C56 | C55 | H2 | 116.7° | 117.5° |
| C55 | C56 | H3 | 120.2° | 117.5° |
| C55 | C56 | H4 | 120.2° | 117.5° |
| S51 | C3 | C4 | 128.9° | 131.2° |
| C3 | C4 | H7 | 121.4° | 119.9° |
| C32 | C19 | N20 | 109.9° | 109.5° |
| C32 | C19 | C17 | 109.3° | 109.5° |
| C32 | C19 | H23 | 109.1° | 109.5° |
| C19 | C32 | H25 | 109.9° | 109.5° |
| C19 | C32 | H26 | 109.9° | 109.5° |
| O10 | S8 | N11 | 104.4° | 106.4° |
| S8 | N11 | C16 | 115.8° | 120.0° |
| S8 | N11 | C12 | 114.8° | 120.0° |
| C42 | C41 | C25 | 116.8° | 111.3° |
| C41 | C42 | O43 | 112.8° | 107.0° |
| C42 | C41 | H39 | 107.6° | 109.1° |
| C42 | C41 | H40 | 107.6° | 109.1° |
| C41 | C42 | H41 | 108.6° | 109.9° |
| C41 | C42 | H42 | 108.6° | 109.9° |
| C41 | C25 | C24 | 115.7° | 108.8° |
| C41 | C25 | C26 | 116.3° | 116.4° |
| C41 | C25 | H31 | 105.3° | 108.2° |
| C25 | C41 | H39 | 107.6° | 109.1° |
| C25 | C41 | H40 | 107.6° | 109.1° |
| N20 | C19 | C17 | 109.2° | 109.5° |
| C19 | N20 | C21 | 121.2° | 120.0° |
| N20 | C19 | H23 | 110.1° | 109.5° |
| C19 | N20 | H24 | 119.4° | 120.0° |
| C19 | C17 | C16 | 113.6° | 109.5° |
| C19 | C17 | O18 | 111.9° | 109.4° |
| C19 | C17 | H21 | 106.7° | 109.5° |
| C17 | C19 | H23 | 109.4° | 109.4° |
| C42 | O43 | C27 | 113.7° | 113.5° |
| O43 | C42 | H41 | 108.6° | 110.0° |
| O43 | C42 | H42 | 108.6° | 109.9° |
| O22 | C21 | N20 | 122.0° | 120.0° |
| O22 | C21 | O23 | 124.1° | 120.0° |
| C16 | N11 | C12 | 115.9° | 120.0° |
| N11 | C16 | C17 | 110.2° | 109.5° |
| N11 | C16 | H19 | 109.3° | 109.5° |
| N11 | C16 | H20 | 109.3° | 109.4° |
| N11 | C12 | C13 | 111.9° | 109.5° |
| N11 | C12 | H10 | 108.9° | 109.4° |
| N11 | C12 | H11 | 108.9° | 109.5° |
| C16 | C17 | O18 | 109.9° | 109.5° |
| C17 | C16 | H19 | 109.3° | 109.5° |
| C17 | C16 | H20 | 109.3° | 109.5° |
| C16 | C17 | H21 | 106.6° | 109.5° |
| C24 | C25 | C26 | 108.3° | 105.3° |
| C25 | C24 | O23 | 110.5° | 110.7° |
| C25 | C24 | C31 | 102.8° | 102.8° |
| C25 | C24 | H30 | 111.4° | 110.9° |
| C24 | C25 | H31 | 105.0° | 108.9° |
| C25 | C26 | C27 | 113.3° | 117.9° |
| C25 | C26 | C30 | 107.5° | 107.5° |
| C26 | C25 | H31 | 105.1° | 108.9° |
| C25 | C26 | H32 | 110.1° | 109.0° |
| N20 | C21 | O23 | 113.9° | 120.0° |
| C21 | N20 | H24 | 119.4° | 120.0° |
| C21 | O23 | C24 | 113.5° | 117.0° |
| O23 | C24 | C31 | 108.2° | 110.7° |
| O23 | C24 | H30 | 112.5° | 110.6° |
| C24 | C31 | C30 | 106.2° | 103.7° |
| C31 | C24 | H30 | 111.1° | 110.8° |
| C24 | C31 | H37 | 110.3° | 110.6° |
| C24 | C31 | H38 | 110.3° | 110.6° |
| O18 | C17 | H21 | 107.9° | 109.4° |
| C17 | O18 | H22 | 109.5° | 114.1° |
| C12 | C13 | C14 | 110.7° | 109.5° |
| C12 | C13 | C15 | 108.5° | 109.5° |
| C13 | C12 | H10 | 108.9° | 109.5° |
| C13 | C12 | H11 | 108.8° | 109.4° |
| C12 | C13 | H12 | 110.2° | 109.4° |
| O43 | C27 | C26 | 112.4° | 114.0° |
| O43 | C27 | O28 | 103.2° | 108.0° |
| O43 | C27 | H33 | 112.7° | 109.8° |
| C27 | C26 | C30 | 106.1° | 104.9° |
| C26 | C27 | O28 | 104.0° | 105.4° |
| C27 | C26 | H32 | 109.9° | 109.0° |
| C26 | C27 | H33 | 111.4° | 109.8° |
| C26 | C30 | C31 | 104.9° | 105.5° |
| C26 | C30 | C29 | 101.1° | 103.3° |
| C30 | C26 | H32 | 109.8° | 108.2° |
| C26 | C30 | H36 | 112.3° | 112.5° |
| C31 | C30 | C29 | 113.1° | 109.9° |
| C31 | C30 | H36 | 112.4° | 112.7° |
| C30 | C31 | H37 | 110.3° | 110.6° |
| C30 | C31 | H38 | 110.3° | 110.6° |
| C27 | O28 | C29 | 103.9° | 105.2° |
| O28 | C27 | H33 | 112.6° | 109.8° |
| C14 | C13 | C15 | 107.0° | 109.5° |
| C14 | C13 | H12 | 110.4° | 109.5° |
| C13 | C14 | H13 | 109.5° | 109.5° |
| C13 | C14 | H14 | 109.4° | 109.4° |
| C13 | C14 | H15 | 109.4° | 109.5° |
| C15 | C13 | H12 | 110.1° | 109.5° |
| C13 | C15 | H16 | 109.5° | 109.5° |
| C13 | C15 | H17 | 109.5° | 109.4° |
| C13 | C15 | H18 | 109.5° | 109.5° |
| C30 | C29 | O28 | 102.3° | 104.3° |
| C30 | C29 | H34 | 111.2° | 110.5° |
| C30 | C29 | H35 | 111.2° | 110.6° |
| C29 | C30 | H36 | 112.3° | 112.3° |
| O28 | C29 | H34 | 111.2° | 110.4° |
| O28 | C29 | H35 | 111.2° | 110.4° |
| H3 | C56 | H4 | 109.4° | 115.6° |
| H5 | C57 | H6 | 109.5° | 115.6° |
| H10 | C12 | H11 | 109.5° | 109.5° |
| H13 | C14 | H14 | 109.5° | 109.5° |
| H13 | C14 | H15 | 109.5° | 109.5° |
| H14 | C14 | H15 | 109.5° | 109.5° |
| H16 | C15 | H17 | 109.5° | 109.4° |
| H16 | C15 | H18 | 109.4° | 109.5° |
| H17 | C15 | H18 | 109.5° | 109.5° |
| H19 | C16 | H20 | 109.5° | 109.4° |
| H25 | C32 | H26 | 109.5° | 109.5° |
| H34 | C29 | H35 | 109.5° | 110.4° |
| H37 | C31 | H38 | 109.5° | 110.6° |
| H39 | C41 | H40 | 109.4° | 109.0° |
| H41 | C42 | H42 | 109.5° | 110.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F62 | C36 | C35 | C37 | 179.2° | 179.9° |
| F62 | C36 | C35 | C34 | 179.2° | 179.9° |
| F62 | C36 | C37 | C38 | 179.5° | 179.9° |
| F62 | C36 | C35 | H28 | 0.8° | 0.1° |
| F62 | C36 | C37 | H29 | 0.5° | 0.1° |
| C36 | C35 | C34 | H28 | 180.0° | 180.0° |
| C36 | C35 | C34 | F61 | 179.3° | 180.0° |
| C36 | C35 | C34 | C33 | 0.2° | 0.1° |
| C35 | C36 | C37 | C38 | 0.3° | 0.0° |
| C35 | C36 | C37 | H29 | 179.7° | 180.0° |
| C34 | C35 | C36 | C37 | 0.1° | 0.1° |
| C35 | C34 | F61 | C33 | 179.0° | 180.0° |
| C35 | C34 | C33 | C38 | 0.1° | 0.1° |
| C35 | C34 | C33 | H27 | 179.9° | 179.7° |
| C36 | C37 | C38 | H29 | 180.0° | 180.0° |
| C36 | C37 | C38 | C33 | 0.4° | 0.0° |
| C36 | C37 | C38 | C32 | 178.8° | 179.7° |
| C37 | C36 | C35 | H28 | 179.9° | 180.0° |
| F61 | C34 | C33 | C38 | 179.1° | 180.0° |
| F61 | C34 | C33 | H27 | 0.9° | 0.4° |
| F61 | C34 | C35 | H28 | 0.7° | 0.0° |
| C34 | C33 | C38 | C37 | 0.2° | 0.1° |
| C34 | C33 | C38 | H27 | 180.0° | 179.6° |
| C34 | C33 | C38 | C32 | 178.7° | 179.7° |
| C33 | C34 | C35 | H28 | 179.7° | 179.9° |
| C37 | C38 | C33 | C32 | 178.4° | 179.8° |
| C37 | C38 | C32 | C19 | 71.0° | 90.3° |
| C37 | C38 | C32 | H25 | 48.8° | 149.7° |
| C37 | C38 | C32 | H26 | 169.3° | 29.7° |
| C37 | C38 | C33 | H27 | 179.8° | 179.7° |
| C6 | C7 | C2 | H9 | 180.0° | 180.0° |
| C6 | C7 | C2 | N52 | 175.9° | 180.0° |
| C7 | C6 | C5 | H8 | 180.0° | 180.0° |
| C6 | C7 | C2 | C3 | 9.6° | 0.1° |
| C7 | C6 | C5 | C4 | 4.7° | 0.1° |
| C7 | C6 | C5 | S8 | 179.6° | 180.0° |
| C7 | C2 | N52 | C3 | 174.5° | 180.0° |
| C7 | C2 | N52 | C53 | 173.2° | 180.0° |
| C2 | C7 | C6 | C5 | 4.5° | 0.1° |
| C7 | C2 | C3 | S51 | 172.8° | 180.0° |
| C7 | C2 | C3 | C4 | 5.8° | 0.0° |
| C2 | C7 | C6 | H8 | 175.5° | 179.9° |
| C2 | N52 | C53 | N54 | 179.0° | 180.0° |
| C2 | N52 | C53 | S51 | 0.4° | 0.0° |
| N52 | C2 | C3 | S51 | 2.2° | 0.0° |
| N52 | C2 | C3 | C4 | 179.2° | 180.0° |
| N52 | C2 | C7 | H9 | 4.0° | 0.0° |
| C53 | N52 | C2 | C3 | 1.3° | 0.0° |
| N52 | C53 | N54 | S51 | 179.2° | 179.9° |
| N52 | C53 | N54 | C55 | 173.7° | 0.0° |
| N52 | C53 | S51 | C3 | 1.4° | 0.0° |
| N52 | C53 | N54 | H1 | 64.1° | 180.0° |
| C6 | C5 | S8 | O9 | 26.3° | 30.0° |
| C6 | C5 | C4 | S8 | 175.0° | 179.8° |
| C6 | C5 | C4 | C3 | 8.5° | 0.1° |
| C6 | C5 | S8 | O10 | 154.5° | 163.0° |
| C6 | C5 | S8 | N11 | 92.4° | 83.5° |
| C6 | C5 | C4 | H7 | 171.6° | 180.0° |
| C5 | C6 | C7 | H9 | 175.5° | 179.9° |
| C33 | C38 | C32 | C19 | 107.5° | 89.9° |
| C33 | C38 | C32 | H25 | 132.8° | 30.0° |
| C33 | C38 | C32 | H26 | 12.2° | 150.0° |
| C33 | C38 | C37 | H29 | 179.6° | 180.0° |
| C38 | C32 | C19 | H25 | 119.7° | 120.0° |
| C38 | C32 | C19 | H26 | 119.7° | 120.0° |
| C38 | C32 | C19 | N20 | 59.1° | 65.0° |
| C38 | C32 | C19 | C17 | 178.9° | 175.0° |
| C38 | C32 | C19 | H23 | 61.6° | 55.1° |
| C38 | C32 | H25 | H26 | 120.8° | 120.0° |
| C32 | C38 | C33 | H27 | 1.4° | 0.1° |
| C32 | C38 | C37 | H29 | 1.2° | 0.2° |
| C2 | C3 | S51 | C53 | 2.0° | 0.0° |
| C2 | C3 | C4 | C5 | 3.3° | 0.1° |
| C2 | C3 | S51 | C4 | 178.5° | 180.0° |
| C2 | C3 | C4 | H7 | 176.8° | 180.0° |
| C3 | C2 | C7 | H9 | 170.4° | 180.0° |
| O9 | S8 | C5 | C4 | 148.7° | 149.8° |
| O9 | S8 | C5 | O10 | 128.2° | 133.0° |
| O9 | S8 | C5 | N11 | 118.6° | 113.5° |
| O9 | S8 | O10 | N11 | 119.0° | 122.9° |
| O9 | S8 | N11 | C16 | 36.9° | 29.5° |
| O9 | S8 | N11 | C12 | 176.3° | 150.5° |
| C53 | N54 | C55 | H1 | 122.2° | 180.0° |
| C53 | N54 | C55 | C57 | 38.8° | 136.4° |
| C53 | N54 | C55 | C56 | 29.3° | 155.0° |
| N54 | C53 | S51 | C3 | 177.9° | 180.0° |
| C53 | N54 | C55 | H2 | 178.6° | 9.3° |
| C55 | N54 | C53 | S51 | 5.5° | 180.0° |
| N54 | C55 | C57 | C56 | 109.9° | 107.5° |
| N54 | C55 | C57 | H2 | 143.1° | 145.0° |
| N54 | C55 | C56 | H2 | 149.8° | 145.0° |
| N54 | C55 | C56 | H3 | 6.6° | 145.0° |
| N54 | C55 | C56 | H4 | 148.2° | 0.0° |
| N54 | C55 | C57 | H5 | 0.4° | 0.1° |
| N54 | C55 | C57 | H6 | 140.6° | 145.0° |
| C53 | S51 | C3 | C4 | 179.5° | 180.0° |
| S51 | C53 | N54 | H1 | 116.7° | 0.1° |
| C55 | C57 | C56 | H5 | 109.5° | 107.6° |
| C55 | C57 | C56 | H6 | 109.5° | 107.5° |
| C57 | C55 | C56 | H2 | 107.6° | 107.5° |
| C57 | C55 | N54 | H1 | 83.5° | 43.7° |
| C55 | C57 | C56 | H3 | 109.2° | 107.4° |
| C55 | C57 | C56 | H4 | 109.2° | 107.5° |
| C55 | C57 | H5 | H6 | 144.6° | 145.7° |
| C57 | C56 | H3 | H4 | 145.3° | 145.8° |
| C56 | C57 | H5 | H6 | 144.6° | 145.6° |
| C5 | C4 | C3 | S51 | 178.5° | 180.0° |
| C5 | C4 | C3 | H7 | 180.0° | 179.9° |
| C4 | C5 | S8 | O10 | 20.4° | 16.8° |
| C4 | C5 | S8 | N11 | 92.7° | 96.7° |
| C4 | C5 | C6 | H8 | 175.3° | 179.9° |
| S8 | C5 | C4 | C3 | 176.6° | 179.9° |
| C5 | S8 | O10 | N11 | 116.3° | 114.1° |
| C5 | S8 | N11 | C16 | 83.0° | 84.1° |
| C5 | S8 | N11 | C12 | 56.4° | 95.9° |
| S8 | C5 | C4 | H7 | 3.4° | 0.2° |
| S8 | C5 | C6 | H8 | 0.3° | 0.1° |
| C56 | C55 | N54 | H1 | 151.5° | 25.0° |
| C55 | C56 | H3 | H4 | 145.3° | 145.7° |
| S51 | C3 | C4 | H7 | 1.4° | 0.1° |
| C32 | C19 | N20 | C17 | 119.8° | 120.0° |
| C32 | C19 | N20 | H23 | 120.1° | 120.1° |
| C32 | C19 | C17 | H23 | 119.3° | 120.0° |
| C32 | C19 | C17 | C16 | 76.9° | 65.0° |
| C32 | C19 | N20 | C21 | 110.0° | 85.0° |
| C32 | C19 | C17 | O18 | 48.2° | 55.0° |
| C32 | C19 | C17 | H21 | 165.9° | 175.0° |
| C32 | C19 | N20 | H24 | 70.0° | 95.0° |
| C19 | C32 | H25 | H26 | 120.9° | 120.0° |
| O10 | S8 | N11 | C16 | 161.3° | 162.4° |
| O10 | S8 | N11 | C12 | 59.3° | 17.6° |
| S8 | N11 | C16 | C12 | 138.9° | 180.0° |
| S8 | N11 | C16 | C17 | 115.6° | 95.0° |
| S8 | N11 | C12 | C13 | 141.5° | 114.2° |
| S8 | N11 | C12 | H10 | 21.1° | 125.8° |
| S8 | N11 | C12 | H11 | 98.2° | 5.7° |
| S8 | N11 | C16 | H19 | 124.3° | 145.0° |
| S8 | N11 | C16 | H20 | 4.5° | 25.0° |
| C42 | C41 | C25 | H39 | 121.1° | 120.5° |
| C42 | C41 | C25 | H40 | 121.1° | 120.5° |
| C41 | C42 | O43 | H41 | 120.5° | 119.4° |
| C41 | C42 | O43 | H42 | 120.5° | 119.3° |
| C42 | C41 | C25 | C24 | 92.9° | 152.2° |
| C42 | C41 | C25 | C26 | 35.9° | 33.4° |
| C41 | C42 | O43 | C27 | 51.2° | 70.1° |
| C42 | C41 | C25 | H31 | 151.7° | 89.6° |
| C42 | C41 | H39 | H40 | 116.6° | 119.1° |
| C41 | C42 | H41 | H42 | 118.4° | 121.2° |
| C25 | C41 | C42 | O43 | 2.1° | 59.2° |
| C41 | C25 | C24 | C26 | 132.6° | 125.5° |
| C41 | C25 | C24 | H31 | 115.5° | 117.8° |
| C41 | C25 | C26 | H31 | 115.9° | 122.7° |
| C41 | C25 | C24 | O23 | 43.5° | 27.6° |
| C41 | C25 | C24 | C31 | 158.7° | 90.7° |
| C41 | C25 | C26 | C27 | 25.3° | 14.9° |
| C41 | C25 | C26 | C30 | 142.2° | 103.2° |
| C41 | C25 | C24 | H30 | 82.3° | 150.9° |
| C41 | C25 | C26 | H32 | 98.2° | 139.7° |
| C25 | C41 | H39 | H40 | 116.7° | 119.1° |
| C25 | C41 | C42 | H41 | 122.6° | 178.6° |
| C25 | C41 | C42 | H42 | 118.4° | 60.1° |
| N20 | C19 | C17 | H23 | 120.5° | 120.0° |
| C19 | N20 | C21 | O22 | 19.2° | 0.1° |
| N20 | C19 | C17 | C16 | 162.9° | 175.0° |
| C19 | N20 | C21 | H24 | 180.0° | 179.9° |
| C19 | N20 | C21 | O23 | 159.6° | 180.0° |
| N20 | C19 | C17 | O18 | 72.0° | 65.0° |
| N20 | C19 | C17 | H21 | 45.7° | 55.0° |
| N20 | C19 | C32 | H25 | 178.8° | 55.0° |
| N20 | C19 | C32 | H26 | 60.6° | 175.0° |
| C19 | C17 | C16 | N11 | 64.5° | 175.0° |
| C19 | C17 | C16 | O18 | 126.2° | 120.0° |
| C19 | C17 | C16 | H21 | 117.2° | 120.1° |
| C17 | C19 | N20 | C21 | 130.2° | 154.9° |
| C19 | C17 | O18 | H21 | 117.0° | 120.0° |
| C19 | C17 | C16 | H19 | 175.4° | 65.0° |
| C19 | C17 | C16 | H20 | 55.7° | 55.0° |
| C19 | C17 | O18 | H22 | 180.0° | 60.1° |
| C17 | C19 | N20 | H24 | 49.8° | 25.0° |
| C17 | C19 | C32 | H25 | 61.4° | 65.0° |
| C17 | C19 | C32 | H26 | 59.2° | 55.0° |
| C42 | O43 | C27 | C26 | 61.6° | 50.8° |
| C42 | O43 | C27 | O28 | 173.0° | 167.5° |
| C42 | O43 | C27 | H33 | 65.3° | 72.9° |
| O43 | C42 | C41 | H39 | 123.2° | 61.2° |
| O43 | C42 | C41 | H40 | 119.0° | 179.7° |
| O43 | C42 | H41 | H42 | 118.5° | 121.3° |
| O22 | C21 | N20 | O23 | 178.8° | 179.9° |
| O22 | C21 | O23 | C24 | 3.5° | 0.0° |
| O22 | C21 | N20 | H24 | 160.8° | 180.0° |
| N11 | C16 | C17 | H19 | 120.1° | 120.0° |
| N11 | C16 | C17 | H20 | 120.1° | 120.0° |
| N11 | C16 | C17 | O18 | 169.4° | 65.0° |
| C16 | N11 | C12 | C13 | 79.2° | 65.8° |
| C16 | N11 | C12 | H10 | 160.5° | 54.2° |
| C16 | N11 | C12 | H11 | 41.2° | 174.3° |
| N11 | C16 | H19 | H20 | 119.7° | 119.9° |
| N11 | C16 | C17 | H21 | 52.7° | 54.9° |
| C12 | N11 | C16 | C17 | 105.5° | 85.0° |
| N11 | C12 | C13 | H10 | 120.4° | 120.0° |
| N11 | C12 | C13 | H11 | 120.4° | 120.0° |
| N11 | C12 | C13 | C14 | 61.4° | 176.6° |
| N11 | C12 | C13 | C15 | 178.5° | 63.4° |
| N11 | C12 | H10 | H11 | 118.9° | 120.0° |
| N11 | C12 | C13 | H12 | 61.0° | 56.6° |
| C12 | N11 | C16 | H19 | 14.6° | 35.0° |
| C12 | N11 | C16 | H20 | 134.4° | 155.0° |
| C16 | C17 | O18 | H21 | 115.8° | 120.0° |
| C17 | C16 | H19 | H20 | 119.6° | 120.0° |
| C16 | C17 | O18 | H22 | 52.8° | 59.9° |
| C16 | C17 | C19 | H23 | 42.4° | 55.0° |
| C24 | C25 | C26 | H31 | 111.8° | 116.7° |
| C25 | C24 | O23 | C21 | 154.2° | 155.1° |
| C25 | C24 | O23 | C31 | 111.8° | 113.4° |
| C25 | C24 | O23 | H30 | 125.2° | 123.4° |
| C25 | C24 | C31 | H30 | 119.2° | 118.6° |
| C24 | C25 | C26 | C27 | 107.0° | 135.6° |
| C24 | C25 | C26 | C30 | 10.0° | 17.4° |
| C25 | C24 | C31 | C30 | 32.7° | 38.8° |
| C24 | C25 | C26 | H32 | 129.5° | 99.6° |
| C25 | C24 | C31 | H37 | 86.8° | 157.4° |
| C25 | C24 | C31 | H38 | 152.2° | 79.7° |
| C24 | C25 | C41 | H39 | 146.0° | 31.7° |
| C24 | C25 | C41 | H40 | 28.1° | 87.3° |
| C26 | C25 | C24 | O23 | 89.1° | 153.1° |
| C26 | C25 | C24 | C31 | 26.2° | 34.8° |
| C25 | C26 | C27 | O43 | 20.7° | 21.7° |
| C25 | C26 | C27 | C30 | 117.7° | 119.5° |
| C25 | C26 | C27 | H32 | 123.7° | 124.8° |
| C25 | C26 | C30 | H32 | 119.7° | 117.6° |
| C25 | C26 | C30 | C31 | 10.6° | 6.9° |
| C25 | C26 | C27 | O28 | 131.6° | 140.0° |
| C25 | C26 | C30 | C29 | 107.2° | 122.2° |
| C26 | C25 | C24 | H30 | 145.1° | 83.6° |
| C25 | C26 | C27 | H33 | 106.9° | 101.9° |
| C25 | C26 | C30 | H36 | 132.9° | 116.4° |
| C26 | C25 | C41 | H39 | 85.2° | 87.0° |
| C26 | C25 | C41 | H40 | 156.9° | 153.9° |
| N20 | C21 | O23 | C24 | 175.2° | 179.9° |
| C21 | N20 | C19 | H23 | 10.1° | 35.0° |
| C21 | O23 | C24 | C31 | 94.0° | 91.5° |
| O23 | C21 | N20 | H24 | 20.4° | 0.1° |
| C21 | O23 | C24 | H30 | 29.0° | 31.7° |
| O23 | C24 | C31 | H30 | 123.9° | 123.1° |
| O23 | C24 | C31 | C30 | 84.3° | 157.1° |
| O23 | C24 | C25 | H31 | 159.0° | 90.2° |
| O23 | C24 | C31 | H37 | 156.3° | 84.3° |
| O23 | C24 | C31 | H38 | 35.2° | 38.6° |
| C24 | C31 | C30 | C26 | 27.0° | 28.4° |
| C24 | C31 | C30 | H37 | 119.5° | 118.5° |
| C24 | C31 | C30 | H38 | 119.5° | 118.6° |
| C24 | C31 | C30 | C29 | 82.3° | 139.1° |
| C31 | C24 | C25 | H31 | 85.7° | 151.5° |
| C24 | C31 | C30 | H36 | 149.3° | 94.8° |
| C24 | C31 | H37 | H38 | 121.5° | 122.8° |
| O18 | C17 | C16 | H19 | 49.2° | 55.0° |
| O18 | C17 | C16 | H20 | 70.5° | 175.0° |
| O18 | C17 | C19 | H23 | 167.5° | 175.0° |
| C12 | C13 | C14 | C15 | 118.0° | 120.0° |
| C12 | C13 | C14 | H12 | 122.3° | 119.9° |
| C12 | C13 | C15 | H12 | 120.6° | 120.0° |
| C13 | C12 | H10 | H11 | 118.9° | 120.0° |
| C12 | C13 | C14 | H13 | 180.0° | 60.1° |
| C12 | C13 | C14 | H14 | 60.0° | 180.0° |
| C12 | C13 | C14 | H15 | 60.0° | 60.0° |
| C12 | C13 | C15 | H16 | 180.0° | 52.3° |
| C12 | C13 | C15 | H17 | 60.0° | 67.7° |
| C12 | C13 | C15 | H18 | 60.0° | 172.3° |
| O43 | C27 | C26 | O28 | 110.9° | 118.2° |
| O43 | C27 | C26 | H33 | 127.6° | 123.6° |
| O43 | C27 | C26 | C30 | 97.0° | 97.8° |
| O43 | C27 | O28 | H33 | 121.7° | 119.7° |
| O43 | C27 | O28 | C29 | 78.7° | 83.2° |
| O43 | C27 | C26 | H32 | 144.4° | 146.6° |
| C27 | O43 | C42 | H41 | 171.6° | 170.5° |
| C27 | O43 | C42 | H42 | 69.3° | 49.2° |
| C27 | C26 | C30 | H32 | 118.7° | 116.2° |
| C27 | C26 | C30 | C31 | 132.2° | 119.4° |
| C26 | C27 | O28 | H33 | 120.7° | 118.2° |
| C27 | C26 | C30 | C29 | 14.4° | 4.0° |
| C26 | C27 | O28 | C29 | 38.9° | 38.9° |
| C27 | C26 | C25 | H31 | 141.2° | 107.8° |
| C27 | C26 | C30 | H36 | 105.5° | 117.4° |
| C26 | C30 | C31 | C29 | 109.3° | 110.8° |
| C26 | C30 | C31 | H36 | 122.3° | 123.1° |
| C30 | C26 | C27 | O28 | 13.9° | 20.5° |
| C26 | C30 | C29 | H36 | 119.9° | 121.5° |
| C26 | C30 | C29 | O28 | 37.8° | 27.2° |
| C30 | C26 | C25 | H31 | 101.8° | 134.1° |
| C30 | C26 | C27 | H33 | 135.4° | 138.6° |
| C26 | C30 | C29 | H34 | 156.7° | 91.5° |
| C26 | C30 | C29 | H35 | 81.0° | 145.9° |
| C26 | C30 | C31 | H37 | 92.4° | 146.9° |
| C26 | C30 | C31 | H38 | 146.5° | 90.2° |
| C31 | C30 | C29 | H36 | 128.5° | 126.3° |
| C31 | C30 | C29 | O28 | 149.4° | 139.3° |
| C30 | C31 | C24 | H30 | 151.9° | 79.7° |
| C31 | C30 | C26 | H32 | 109.1° | 124.5° |
| C31 | C30 | C29 | H34 | 91.7° | 20.7° |
| C31 | C30 | C29 | H35 | 30.6° | 101.9° |
| C30 | C31 | H37 | H38 | 121.5° | 122.9° |
| C27 | O28 | C29 | C30 | 48.7° | 41.4° |
| O28 | C27 | C26 | H32 | 104.7° | 95.2° |
| C27 | O28 | C29 | H34 | 167.6° | 77.3° |
| C27 | O28 | C29 | H35 | 70.1° | 160.3° |
| C14 | C13 | C15 | H12 | 120.0° | 120.0° |
| C14 | C13 | C12 | H10 | 59.0° | 56.6° |
| C14 | C13 | C12 | H11 | 178.3° | 63.4° |
| C13 | C14 | H13 | H14 | 120.0° | 120.0° |
| C13 | C14 | H13 | H15 | 120.0° | 120.0° |
| C13 | C14 | H14 | H15 | 120.0° | 120.0° |
| C14 | C13 | C15 | H16 | 60.6° | 67.8° |
| C14 | C13 | C15 | H17 | 59.5° | 172.3° |
| C14 | C13 | C15 | H18 | 179.5° | 52.3° |
| C15 | C13 | C12 | H10 | 58.1° | 176.7° |
| C15 | C13 | C12 | H11 | 61.2° | 56.6° |
| C15 | C13 | C14 | H13 | 62.0° | 60.0° |
| C15 | C13 | C14 | H14 | 178.0° | 60.0° |
| C15 | C13 | C14 | H15 | 58.0° | 180.0° |
| C13 | C15 | H16 | H17 | 120.0° | 119.9° |
| C13 | C15 | H16 | H18 | 120.0° | 120.0° |
| C13 | C15 | H17 | H18 | 120.0° | 120.0° |
| C30 | C29 | O28 | H34 | 118.8° | 118.7° |
| C30 | C29 | O28 | H35 | 118.8° | 118.9° |
| C29 | C30 | C26 | H32 | 133.1° | 120.2° |
| C30 | C29 | H34 | H35 | 123.3° | 122.7° |
| C29 | C30 | C31 | H37 | 158.3° | 102.3° |
| C29 | C30 | C31 | H38 | 37.2° | 20.6° |
| C29 | O28 | C27 | H33 | 159.6° | 157.1° |
| O28 | C29 | H34 | H35 | 123.3° | 122.4° |
| O28 | C29 | C30 | H36 | 82.1° | 94.4° |
| H1 | N54 | C55 | H2 | 59.2° | 170.7° |
| H2 | C55 | C56 | H3 | 143.2° | 0.0° |
| H2 | C55 | C56 | H4 | 1.6° | 145.0° |
| H2 | C55 | C57 | H5 | 143.5° | 145.1° |
| H2 | C55 | C57 | H6 | 2.5° | 0.0° |
| H3 | C56 | C57 | H5 | 0.4° | 145.0° |
| H3 | C56 | C57 | H6 | 141.3° | 0.1° |
| H4 | C56 | C57 | H5 | 141.3° | 0.1° |
| H4 | C56 | C57 | H6 | 0.4° | 145.0° |
| H8 | C6 | C7 | H9 | 4.5° | 0.0° |
| H10 | C12 | C13 | H12 | 178.6° | 63.3° |
| H11 | C12 | C13 | H12 | 59.3° | 176.6° |
| H12 | C13 | C14 | H13 | 57.7° | NaN° |
| H12 | C13 | C14 | H14 | 62.3° | 60.0° |
| H12 | C13 | C14 | H15 | 177.7° | 60.0° |
| H12 | C13 | C15 | H16 | 59.4° | 172.2° |
| H12 | C13 | C15 | H17 | 179.4° | 52.3° |
| H12 | C13 | C15 | H18 | 60.6° | 67.7° |
| H13 | C14 | H14 | H15 | 120.0° | 120.0° |
| H16 | C15 | H17 | H18 | 120.0° | 120.0° |
| H19 | C16 | C17 | H21 | 67.4° | 175.0° |
| H20 | C16 | C17 | H21 | 172.9° | 65.0° |
| H21 | C17 | O18 | H22 | 63.0° | 179.9° |
| H21 | C17 | C19 | H23 | 74.7° | 65.0° |
| H23 | C19 | N20 | H24 | 169.9° | 144.9° |
| H23 | C19 | C32 | H25 | 58.1° | 175.0° |
| H23 | C19 | C32 | H26 | 178.7° | 65.0° |
| H30 | C24 | C25 | H31 | 33.2° | 33.1° |
| H30 | C24 | C31 | H37 | 32.4° | 38.8° |
| H30 | C24 | C31 | H38 | 88.7° | 161.7° |
| H31 | C25 | C26 | H32 | 17.7° | 17.1° |
| H31 | C25 | C41 | H39 | 30.6° | 149.9° |
| H31 | C25 | C41 | H40 | 87.2° | 30.9° |
| H32 | C26 | C27 | H33 | 16.8° | 22.9° |
| H32 | C26 | C30 | H36 | 13.2° | 1.2° |
| H34 | C29 | C30 | H36 | 36.7° | 147.0° |
| H35 | C29 | C30 | H36 | 159.0° | 24.4° |
| H36 | C30 | C31 | H37 | 29.9° | 23.8° |
| H36 | C30 | C31 | H38 | 91.2° | 146.7° |
| H39 | C41 | C42 | H41 | 116.3° | 58.2° |
| H39 | C41 | C42 | H42 | 2.7° | 179.4° |
| H40 | C41 | C42 | H41 | 1.5° | 60.9° |
| H40 | C41 | C42 | H42 | 120.5° | 60.3° |
