6KK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C56 | C57 | sing | 1.53Å | 1.53Å | |
| C56 | C55 | sing | 1.53Å | 1.54Å | |
| C57 | C60 | sing | 1.53Å | 1.54Å | |
| C57 | C58 | sing | 1.53Å | 1.54Å | |
| C60 | C53 | sing | 1.53Å | 1.54Å | |
| C55 | C54 | sing | 1.53Å | 1.53Å | |
| C55 | C59 | sing | 1.53Å | 1.52Å | |
| C58 | C51 | sing | 1.53Å | 1.53Å | |
| C54 | C53 | sing | 1.53Å | 1.52Å | |
| C53 | C52 | sing | 1.53Å | 1.53Å | |
| C59 | C51 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| O39 | C2 | sing | 1.36Å | 1.36Å | |
| O39 | C40 | sing | 1.43Å | 1.43Å | |
| C51 | C52 | sing | 1.53Å | 1.52Å | |
| C51 | C32 | sing | 1.53Å | 1.54Å | |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| O9 | S8 | doub | 1.42Å | 1.49Å | |
| C2 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.37Å | Aromatic |
| C5 | S8 | sing | 1.76Å | 1.76Å | |
| C7 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C32 | C19 | sing | 1.53Å | 1.53Å | |
| S8 | O10 | doub | 1.42Å | 1.49Å | |
| S8 | N11 | sing | 1.66Å | 1.65Å | |
| C30 | C29 | sing | 1.54Å | 1.54Å | |
| C30 | C31 | sing | 1.57Å | 1.51Å | |
| C19 | N20 | sing | 1.46Å | 1.48Å | |
| C19 | C17 | sing | 1.53Å | 1.53Å | |
| N11 | C16 | sing | 1.46Å | 1.45Å | |
| N11 | C12 | sing | 1.47Å | 1.45Å | |
| C29 | O28 | sing | 1.43Å | 1.42Å | |
| C16 | C17 | sing | 1.53Å | 1.54Å | |
| N20 | C21 | sing | 1.35Å | 1.34Å | |
| C17 | O18 | sing | 1.43Å | 1.43Å | |
| O22 | C21 | doub | 1.21Å | 1.23Å | |
| C21 | O23 | sing | 1.35Å | 1.35Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C31 | C24 | sing | 1.54Å | 1.52Å | |
| C31 | C27 | sing | 1.56Å | 1.52Å | |
| O28 | C27 | sing | 1.43Å | 1.42Å | |
| O23 | C24 | sing | 1.45Å | 1.45Å | |
| C24 | C25 | sing | 1.54Å | 1.54Å | |
| C27 | O26 | sing | 1.44Å | 1.43Å | |
| C14 | C13 | sing | 1.53Å | 1.54Å | |
| C13 | C15 | sing | 1.53Å | 1.53Å | |
| O26 | C25 | sing | 1.43Å | 1.43Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| O18 | H17 | sing | 0.97Å | 0.95Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| N20 | H19 | sing | 0.97Å | 1.00Å | |
| C24 | H20 | sing | 1.09Å | 1.10Å | |
| C25 | H21 | sing | 1.09Å | 1.10Å | |
| C25 | H22 | sing | 1.09Å | 1.10Å | |
| C27 | H23 | sing | 1.09Å | 1.10Å | |
| C29 | H24 | sing | 1.09Å | 1.10Å | |
| C29 | H25 | sing | 1.09Å | 1.10Å | |
| C30 | H26 | sing | 1.09Å | 1.10Å | |
| C30 | H27 | sing | 1.09Å | 1.10Å | |
| C31 | H28 | sing | 1.09Å | 1.10Å | |
| C32 | H29 | sing | 1.09Å | 1.10Å | |
| C32 | H30 | sing | 1.09Å | 1.10Å | |
| C52 | H31 | sing | 1.09Å | 1.10Å | |
| C52 | H32 | sing | 1.09Å | 1.10Å | |
| C53 | H33 | sing | 1.09Å | 1.10Å | |
| C54 | H34 | sing | 1.09Å | 1.10Å | |
| C54 | H35 | sing | 1.09Å | 1.10Å | |
| C55 | H36 | sing | 1.09Å | 1.10Å | |
| C56 | H37 | sing | 1.09Å | 1.10Å | |
| C56 | H38 | sing | 1.09Å | 1.10Å | |
| C57 | H39 | sing | 1.09Å | 1.10Å | |
| C58 | H40 | sing | 1.09Å | 1.10Å | |
| C58 | H41 | sing | 1.09Å | 1.10Å | |
| C59 | H42 | sing | 1.09Å | 1.10Å | |
| C59 | H43 | sing | 1.09Å | 1.10Å | |
| C60 | H44 | sing | 1.09Å | 1.10Å | |
| C60 | H45 | sing | 1.09Å | 1.10Å | |
| C40 | H46 | sing | 1.09Å | 1.10Å | |
| C40 | H47 | sing | 1.09Å | 1.10Å | |
| C40 | H48 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C57 | C56 | C55 | 108.9° | 109.5° |
| C56 | C57 | C60 | 111.6° | 109.5° |
| C56 | C57 | C58 | 108.3° | 109.4° |
| C57 | C56 | H37 | 109.6° | 109.4° |
| C57 | C56 | H38 | 109.6° | 109.4° |
| C56 | C57 | H39 | 109.9° | 109.5° |
| C56 | C55 | C54 | 107.9° | 109.5° |
| C56 | C55 | C59 | 110.5° | 109.5° |
| C56 | C55 | H36 | 108.8° | 109.5° |
| C55 | C56 | H37 | 109.6° | 109.5° |
| C55 | C56 | H38 | 109.6° | 109.5° |
| C60 | C57 | C58 | 107.5° | 109.5° |
| C57 | C60 | C53 | 109.0° | 109.5° |
| C60 | C57 | H39 | 109.7° | 109.5° |
| C57 | C60 | H44 | 109.6° | 109.4° |
| C57 | C60 | H45 | 109.6° | 109.4° |
| C57 | C58 | C51 | 110.8° | 109.5° |
| C58 | C57 | H39 | 109.8° | 109.4° |
| C57 | C58 | H40 | 109.1° | 109.5° |
| C57 | C58 | H41 | 109.1° | 109.5° |
| C60 | C53 | C54 | 110.4° | 109.5° |
| C60 | C53 | C52 | 107.6° | 109.5° |
| C60 | C53 | H33 | 109.5° | 109.5° |
| C53 | C60 | H44 | 109.6° | 109.5° |
| C53 | C60 | H45 | 109.6° | 109.5° |
| C54 | C55 | C59 | 111.6° | 109.5° |
| C55 | C54 | C53 | 110.0° | 109.5° |
| C55 | C54 | H34 | 109.3° | 109.4° |
| C55 | C54 | H35 | 109.4° | 109.5° |
| C54 | C55 | H36 | 109.0° | 109.5° |
| C55 | C59 | C51 | 108.3° | 109.5° |
| C59 | C55 | H36 | 109.0° | 109.4° |
| C55 | C59 | H42 | 109.8° | 109.5° |
| C55 | C59 | H43 | 109.8° | 109.5° |
| C58 | C51 | C59 | 107.8° | 109.5° |
| C58 | C51 | C52 | 109.2° | 109.5° |
| C58 | C51 | C32 | 109.6° | 109.5° |
| C51 | C58 | H40 | 109.1° | 109.4° |
| C51 | C58 | H41 | 109.1° | 109.4° |
| C54 | C53 | C52 | 109.8° | 109.5° |
| C54 | C53 | H33 | 109.8° | 109.5° |
| C53 | C54 | H34 | 109.4° | 109.5° |
| C53 | C54 | H35 | 109.3° | 109.5° |
| C53 | C52 | C51 | 110.3° | 109.5° |
| C53 | C52 | H31 | 109.3° | 109.5° |
| C53 | C52 | H32 | 109.2° | 109.4° |
| C52 | C53 | H33 | 109.7° | 109.5° |
| C59 | C51 | C52 | 110.8° | 109.5° |
| C59 | C51 | C32 | 110.5° | 109.5° |
| C51 | C59 | H42 | 109.8° | 109.4° |
| C51 | C59 | H43 | 109.8° | 109.5° |
| C4 | C3 | C2 | 122.4° | 119.9° |
| C3 | C4 | C5 | 116.7° | 120.1° |
| C4 | C3 | H1 | 118.8° | 120.0° |
| C3 | C4 | H2 | 121.6° | 120.0° |
| C3 | C2 | O39 | 117.9° | 120.1° |
| C3 | C2 | C7 | 120.7° | 119.9° |
| C2 | C3 | H1 | 118.8° | 120.0° |
| C2 | O39 | C40 | 111.3° | 117.0° |
| O39 | C2 | C7 | 121.4° | 120.0° |
| O39 | C40 | H46 | 109.5° | 109.5° |
| O39 | C40 | H47 | 109.5° | 109.4° |
| O39 | C40 | H48 | 109.4° | 109.4° |
| C52 | C51 | C32 | 108.9° | 109.5° |
| C51 | C52 | H31 | 109.2° | 109.4° |
| C51 | C52 | H32 | 109.3° | 109.5° |
| C51 | C32 | C19 | 122.7° | 109.5° |
| C51 | C32 | H29 | 106.1° | 109.5° |
| C51 | C32 | H30 | 106.1° | 109.5° |
| C4 | C5 | C6 | 120.8° | 120.1° |
| C4 | C5 | S8 | 117.0° | 120.0° |
| C5 | C4 | H2 | 121.6° | 119.9° |
| O9 | S8 | C5 | 106.3° | 106.4° |
| O9 | S8 | O10 | 114.3° | 123.2° |
| O9 | S8 | N11 | 109.6° | 106.4° |
| C2 | C7 | C6 | 116.6° | 119.9° |
| C2 | C7 | H4 | 121.7° | 120.1° |
| C6 | C5 | S8 | 122.1° | 119.9° |
| C5 | C6 | C7 | 122.6° | 120.1° |
| C5 | C6 | H3 | 118.7° | 120.0° |
| C5 | S8 | O10 | 109.5° | 106.4° |
| C5 | S8 | N11 | 111.7° | 107.2° |
| C7 | C6 | H3 | 118.7° | 120.0° |
| C6 | C7 | H4 | 121.7° | 120.0° |
| C32 | C19 | N20 | 103.4° | 109.4° |
| C32 | C19 | C17 | 114.4° | 109.5° |
| C32 | C19 | H18 | 109.8° | 109.4° |
| C19 | C32 | H29 | 106.1° | 109.5° |
| C19 | C32 | H30 | 106.1° | 109.4° |
| O10 | S8 | N11 | 105.5° | 106.4° |
| S8 | N11 | C16 | 117.9° | 120.0° |
| S8 | N11 | C12 | 114.3° | 120.0° |
| C29 | C30 | C31 | 102.5° | 102.7° |
| C30 | C29 | O28 | 107.1° | 107.7° |
| C30 | C29 | H24 | 110.1° | 109.8° |
| C30 | C29 | H25 | 110.1° | 109.8° |
| C29 | C30 | H26 | 111.2° | 110.8° |
| C29 | C30 | H27 | 111.2° | 110.8° |
| C30 | C31 | C24 | 115.5° | 109.4° |
| C30 | C31 | C27 | 105.8° | 100.5° |
| C31 | C30 | H26 | 111.2° | 110.7° |
| C31 | C30 | H27 | 111.2° | 110.7° |
| C30 | C31 | H28 | 110.4° | 113.9° |
| N20 | C19 | C17 | 108.4° | 109.5° |
| C19 | N20 | C21 | 122.3° | 120.0° |
| N20 | C19 | H18 | 110.6° | 109.5° |
| C19 | N20 | H19 | 118.9° | 120.0° |
| C19 | C17 | C16 | 112.2° | 109.5° |
| C19 | C17 | O18 | 109.2° | 109.4° |
| C19 | C17 | H16 | 108.1° | 109.5° |
| C17 | C19 | H18 | 109.9° | 109.5° |
| C16 | N11 | C12 | 114.3° | 120.0° |
| N11 | C16 | C17 | 112.5° | 109.5° |
| N11 | C16 | H14 | 108.7° | 109.5° |
| N11 | C16 | H15 | 108.7° | 109.4° |
| N11 | C12 | C13 | 112.6° | 109.5° |
| N11 | C12 | H5 | 108.7° | 109.5° |
| N11 | C12 | H6 | 108.7° | 109.5° |
| C29 | O28 | C27 | 109.5° | 110.4° |
| O28 | C29 | H24 | 110.1° | 109.8° |
| O28 | C29 | H25 | 110.1° | 109.8° |
| C16 | C17 | O18 | 109.8° | 109.5° |
| C17 | C16 | H14 | 108.7° | 109.5° |
| C17 | C16 | H15 | 108.7° | 109.5° |
| C16 | C17 | H16 | 108.0° | 109.5° |
| N20 | C21 | O22 | 121.7° | 120.0° |
| N20 | C21 | O23 | 112.4° | 120.0° |
| C21 | N20 | H19 | 118.8° | 120.0° |
| O18 | C17 | H16 | 109.4° | 109.5° |
| C17 | O18 | H17 | 109.5° | 114.0° |
| O22 | C21 | O23 | 125.9° | 120.0° |
| C21 | O23 | C24 | 115.7° | 117.0° |
| C12 | C13 | C14 | 111.2° | 109.5° |
| C12 | C13 | C15 | 113.1° | 109.5° |
| C13 | C12 | H5 | 108.7° | 109.4° |
| C13 | C12 | H6 | 108.7° | 109.5° |
| C12 | C13 | H7 | 107.8° | 109.4° |
| C24 | C31 | C27 | 104.4° | 102.7° |
| C31 | C24 | O23 | 107.0° | 110.3° |
| C31 | C24 | C25 | 101.2° | 104.8° |
| C31 | C24 | H20 | 113.4° | 110.5° |
| C24 | C31 | H28 | 110.2° | 113.8° |
| C31 | C27 | O28 | 107.8° | 105.7° |
| C31 | C27 | O26 | 107.4° | 104.0° |
| C31 | C27 | H23 | 109.8° | 112.7° |
| C27 | C31 | H28 | 110.2° | 115.4° |
| O28 | C27 | O26 | 109.3° | 108.8° |
| O28 | C27 | H23 | 111.2° | 112.5° |
| O23 | C24 | C25 | 106.3° | 110.4° |
| O23 | C24 | H20 | 114.7° | 110.3° |
| C24 | C25 | O26 | 103.2° | 107.4° |
| C25 | C24 | H20 | 113.2° | 110.4° |
| C24 | C25 | H21 | 111.0° | 109.8° |
| C24 | C25 | H22 | 111.0° | 109.9° |
| C27 | O26 | C25 | 107.4° | 107.9° |
| O26 | C27 | H23 | 111.2° | 112.6° |
| C14 | C13 | C15 | 108.9° | 109.5° |
| C14 | C13 | H7 | 107.8° | 109.5° |
| C13 | C14 | H8 | 109.5° | 109.5° |
| C13 | C14 | H9 | 109.5° | 109.5° |
| C13 | C14 | H10 | 109.4° | 109.5° |
| C15 | C13 | H7 | 107.9° | 109.5° |
| C13 | C15 | H11 | 109.5° | 109.5° |
| C13 | C15 | H12 | 109.5° | 109.4° |
| C13 | C15 | H13 | 109.5° | 109.4° |
| O26 | C25 | H21 | 111.0° | 109.9° |
| O26 | C25 | H22 | 111.0° | 110.0° |
| H5 | C12 | H6 | 109.5° | 109.5° |
| H8 | C14 | H9 | 109.4° | 109.4° |
| H8 | C14 | H10 | 109.5° | 109.5° |
| H9 | C14 | H10 | 109.5° | 109.5° |
| H11 | C15 | H12 | 109.5° | 109.5° |
| H11 | C15 | H13 | 109.5° | 109.5° |
| H12 | C15 | H13 | 109.4° | 109.5° |
| H14 | C16 | H15 | 109.5° | 109.4° |
| H21 | C25 | H22 | 109.4° | 109.9° |
| H24 | C29 | H25 | 109.5° | 109.8° |
| H26 | C30 | H27 | 109.5° | 110.9° |
| H29 | C32 | H30 | 109.5° | 109.5° |
| H31 | C52 | H32 | 109.5° | 109.5° |
| H34 | C54 | H35 | 109.5° | 109.4° |
| H37 | C56 | H38 | 109.5° | 109.4° |
| H40 | C58 | H41 | 109.5° | 109.6° |
| H42 | C59 | H43 | 109.5° | 109.5° |
| H44 | C60 | H45 | 109.5° | 109.5° |
| H46 | C40 | H47 | 109.5° | 109.4° |
| H46 | C40 | H48 | 109.5° | 109.5° |
| H47 | C40 | H48 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C57 | C56 | C55 | H37 | 119.9° | 120.0° |
| C57 | C56 | C55 | H38 | 119.9° | 120.0° |
| C56 | C57 | C60 | C58 | 118.6° | 120.0° |
| C56 | C57 | C60 | H39 | 122.0° | 120.0° |
| C56 | C57 | C58 | H39 | 120.0° | 120.0° |
| C56 | C57 | C60 | C53 | 56.3° | 59.9° |
| C57 | C56 | C55 | C54 | 61.3° | 60.0° |
| C57 | C56 | C55 | C59 | 60.9° | 60.0° |
| C56 | C57 | C58 | C51 | 60.8° | 60.0° |
| C57 | C56 | C55 | H36 | 179.4° | 180.0° |
| C57 | C56 | H37 | H38 | 120.2° | 119.9° |
| C56 | C57 | C58 | H40 | 59.4° | 179.9° |
| C56 | C57 | C58 | H41 | 179.0° | 60.0° |
| C56 | C57 | C60 | H44 | 176.2° | 60.0° |
| C56 | C57 | C60 | H45 | 63.6° | 180.0° |
| C55 | C56 | C57 | C60 | 59.5° | 60.0° |
| C55 | C56 | C57 | C58 | 58.7° | 60.0° |
| C56 | C55 | C54 | C59 | 121.6° | 120.0° |
| C56 | C55 | C54 | H36 | 118.0° | 120.0° |
| C56 | C55 | C59 | H36 | 119.6° | 120.0° |
| C56 | C55 | C54 | C53 | 62.8° | 60.0° |
| C56 | C55 | C59 | C51 | 61.9° | 60.0° |
| C56 | C55 | C54 | H34 | 57.2° | 179.9° |
| C56 | C55 | C54 | H35 | 177.1° | 60.0° |
| C55 | C56 | H37 | H38 | 120.3° | 120.1° |
| C55 | C56 | C57 | H39 | 178.6° | 180.0° |
| C56 | C55 | C59 | H42 | 178.3° | 60.0° |
| C56 | C55 | C59 | H43 | 57.9° | 180.0° |
| C60 | C57 | C58 | H39 | 119.3° | 120.1° |
| C57 | C60 | C53 | H44 | 119.9° | 119.9° |
| C57 | C60 | C53 | H45 | 119.9° | 120.0° |
| C60 | C57 | C58 | C51 | 59.9° | 60.0° |
| C57 | C60 | C53 | C54 | 56.4° | 60.0° |
| C57 | C60 | C53 | C52 | 63.4° | 60.0° |
| C57 | C60 | C53 | H33 | 177.4° | 180.0° |
| C60 | C57 | C56 | H37 | 60.5° | 180.0° |
| C60 | C57 | C56 | H38 | 179.4° | 60.1° |
| C60 | C57 | C58 | H40 | 179.9° | 60.0° |
| C60 | C57 | C58 | H41 | 60.3° | 179.9° |
| C57 | C60 | H44 | H45 | 120.3° | 119.9° |
| C58 | C57 | C60 | C53 | 62.4° | 60.0° |
| C57 | C58 | C51 | H40 | 120.2° | 120.0° |
| C57 | C58 | C51 | H41 | 120.2° | 120.0° |
| C57 | C58 | C51 | C59 | 61.9° | 60.0° |
| C57 | C58 | C51 | C52 | 58.6° | 60.0° |
| C57 | C58 | C51 | C32 | 177.8° | 180.0° |
| C58 | C57 | C56 | H37 | 178.6° | 60.0° |
| C58 | C57 | C56 | H38 | 61.3° | 180.0° |
| C57 | C58 | H40 | H41 | 119.4° | 120.0° |
| C58 | C57 | C60 | H44 | 57.5° | 180.0° |
| C58 | C57 | C60 | H45 | 177.7° | 60.0° |
| C60 | C53 | C54 | C55 | 61.0° | 60.0° |
| C60 | C53 | C54 | C52 | 118.5° | 120.0° |
| C60 | C53 | C54 | H33 | 120.9° | 120.0° |
| C60 | C53 | C52 | H33 | 119.1° | 120.0° |
| C60 | C53 | C52 | C51 | 61.9° | 60.0° |
| C60 | C53 | C52 | H31 | 58.3° | 180.0° |
| C60 | C53 | C52 | H32 | 178.0° | 60.0° |
| C60 | C53 | C54 | H34 | 59.0° | 180.0° |
| C60 | C53 | C54 | H35 | 178.9° | 60.0° |
| C53 | C60 | C57 | H39 | 178.3° | 180.0° |
| C53 | C60 | H44 | H45 | 120.2° | 120.1° |
| C54 | C55 | C59 | H36 | 120.4° | 120.0° |
| C55 | C54 | C53 | H34 | 120.1° | 120.0° |
| C55 | C54 | C53 | H35 | 120.1° | 120.0° |
| C55 | C54 | C53 | C52 | 57.4° | 60.0° |
| C54 | C55 | C59 | C51 | 58.1° | 60.0° |
| C55 | C54 | C53 | H33 | 178.1° | 180.0° |
| C55 | C54 | H34 | H35 | 119.8° | 119.9° |
| C54 | C55 | C56 | H37 | 58.5° | 180.0° |
| C54 | C55 | C56 | H38 | 178.7° | 60.0° |
| C54 | C55 | C59 | H42 | 61.7° | 180.0° |
| C54 | C55 | C59 | H43 | 177.9° | 60.0° |
| C55 | C59 | C51 | C58 | 61.1° | 60.0° |
| C59 | C55 | C54 | C53 | 58.7° | 60.0° |
| C55 | C59 | C51 | H42 | 119.8° | 120.0° |
| C55 | C59 | C51 | H43 | 119.8° | 120.1° |
| C55 | C59 | C51 | C52 | 58.4° | 60.0° |
| C55 | C59 | C51 | C32 | 179.1° | 180.0° |
| C59 | C55 | C54 | H34 | 178.8° | 60.0° |
| C59 | C55 | C54 | H35 | 61.3° | 179.9° |
| C59 | C55 | C56 | H37 | 179.2° | 60.0° |
| C59 | C55 | C56 | H38 | 59.1° | 180.0° |
| C55 | C59 | H42 | H43 | 120.6° | 120.0° |
| C58 | C51 | C52 | C53 | 59.3° | 60.0° |
| C58 | C51 | C59 | C52 | 119.5° | 120.0° |
| C58 | C51 | C59 | C32 | 119.7° | 120.0° |
| C58 | C51 | C52 | C32 | 119.6° | 120.0° |
| C58 | C51 | C32 | C19 | 155.0° | 61.6° |
| C58 | C51 | C32 | H29 | 33.2° | 178.4° |
| C58 | C51 | C32 | H30 | 83.2° | 58.4° |
| C58 | C51 | C52 | H31 | 60.8° | 180.0° |
| C58 | C51 | C52 | H32 | 179.4° | 60.0° |
| C51 | C58 | C57 | H39 | 179.2° | 180.0° |
| C51 | C58 | H40 | H41 | 119.4° | 120.0° |
| C58 | C51 | C59 | H42 | 179.1° | 60.0° |
| C58 | C51 | C59 | H43 | 58.7° | 180.0° |
| C54 | C53 | C52 | H33 | 120.7° | 120.0° |
| C54 | C53 | C52 | C51 | 58.3° | 60.0° |
| C54 | C53 | C52 | H31 | 178.4° | 60.0° |
| C54 | C53 | C52 | H32 | 61.9° | 180.0° |
| C53 | C54 | H34 | H35 | 119.8° | 120.0° |
| C53 | C54 | C55 | H36 | 179.2° | 180.0° |
| C54 | C53 | C60 | H44 | 176.3° | 60.0° |
| C54 | C53 | C60 | H45 | 63.6° | 180.0° |
| C53 | C52 | C51 | C59 | 59.3° | 60.0° |
| C53 | C52 | C51 | H31 | 120.1° | 120.0° |
| C53 | C52 | C51 | H32 | 120.1° | 120.0° |
| C53 | C52 | C51 | C32 | 178.9° | 180.0° |
| C53 | C52 | H31 | H32 | 119.6° | 120.0° |
| C52 | C53 | C54 | H34 | 177.5° | 60.0° |
| C52 | C53 | C54 | H35 | 62.7° | 180.0° |
| C52 | C53 | C60 | H44 | 56.5° | 180.0° |
| C52 | C53 | C60 | H45 | 176.7° | 60.0° |
| C59 | C51 | C52 | C32 | 121.8° | 120.0° |
| C59 | C51 | C32 | C19 | 36.3° | 58.4° |
| C59 | C51 | C32 | H29 | 85.5° | 61.6° |
| C59 | C51 | C32 | H30 | 158.2° | 178.4° |
| C59 | C51 | C52 | H31 | 179.5° | 60.0° |
| C59 | C51 | C52 | H32 | 60.8° | 179.9° |
| C51 | C59 | C55 | H36 | 178.5° | 180.0° |
| C59 | C51 | C58 | H40 | 58.3° | 179.9° |
| C59 | C51 | C58 | H41 | 177.9° | 60.0° |
| C51 | C59 | H42 | H43 | 120.5° | 120.0° |
| C4 | C3 | C2 | H1 | 180.0° | 180.0° |
| C4 | C3 | C2 | O39 | 177.0° | 179.7° |
| C3 | C4 | C5 | H2 | 180.0° | 180.0° |
| C4 | C3 | C2 | C7 | 2.7° | 0.0° |
| C3 | C4 | C5 | C6 | 0.7° | 0.1° |
| C3 | C4 | C5 | S8 | 175.6° | 180.0° |
| C3 | C2 | O39 | C7 | 179.7° | 179.8° |
| C3 | C2 | O39 | C40 | 174.3° | 0.3° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C3 | C2 | C7 | C6 | 4.8° | 0.0° |
| C2 | C3 | C4 | H2 | 179.9° | 180.0° |
| C3 | C2 | C7 | H4 | 175.2° | 179.9° |
| O39 | C2 | C7 | C6 | 174.9° | 179.7° |
| O39 | C2 | C3 | H1 | 3.0° | 0.3° |
| O39 | C2 | C7 | H4 | 5.1° | 0.2° |
| C2 | O39 | C40 | H46 | 180.0° | 180.0° |
| C2 | O39 | C40 | H47 | 60.0° | 60.0° |
| C2 | O39 | C40 | H48 | 60.0° | 60.0° |
| C40 | O39 | C2 | C7 | 5.9° | 180.0° |
| O39 | C40 | H46 | H47 | 120.0° | 119.9° |
| O39 | C40 | H46 | H48 | 120.0° | 120.0° |
| O39 | C40 | H47 | H48 | 120.0° | 120.0° |
| C52 | C51 | C32 | C19 | 85.6° | 178.4° |
| C52 | C51 | C32 | H29 | 152.5° | 58.4° |
| C52 | C51 | C32 | H30 | 36.2° | 61.6° |
| C51 | C52 | H31 | H32 | 119.6° | 120.0° |
| C51 | C52 | C53 | H33 | 179.0° | 180.0° |
| C52 | C51 | C58 | H40 | 178.8° | 60.0° |
| C52 | C51 | C58 | H41 | 61.6° | 180.0° |
| C52 | C51 | C59 | H42 | 61.5° | 180.0° |
| C52 | C51 | C59 | H43 | 178.2° | 60.0° |
| C51 | C32 | C19 | H29 | 121.8° | 120.0° |
| C51 | C32 | C19 | H30 | 121.8° | 120.0° |
| C51 | C32 | C19 | N20 | 72.5° | 69.4° |
| C51 | C32 | C19 | C17 | 169.8° | 170.6° |
| C51 | C32 | C19 | H18 | 45.6° | 50.6° |
| C51 | C32 | H29 | H30 | 114.0° | 120.0° |
| C32 | C51 | C52 | H31 | 58.7° | 60.0° |
| C32 | C51 | C52 | H32 | 61.0° | 60.0° |
| C32 | C51 | C58 | H40 | 62.0° | 60.0° |
| C32 | C51 | C58 | H41 | 57.6° | 60.0° |
| C32 | C51 | C59 | H42 | 59.3° | 60.0° |
| C32 | C51 | C59 | H43 | 61.0° | 60.0° |
| C4 | C5 | S8 | O9 | 28.2° | 156.2° |
| C4 | C5 | C6 | S8 | 176.1° | 179.9° |
| C4 | C5 | C6 | C7 | 1.6° | 0.1° |
| C4 | C5 | S8 | O10 | 152.2° | 23.3° |
| C4 | C5 | S8 | N11 | 91.3° | 90.2° |
| C5 | C4 | C3 | H1 | 179.9° | 180.0° |
| C4 | C5 | C6 | H3 | 178.4° | 180.0° |
| O9 | S8 | C5 | C6 | 155.6° | 23.7° |
| O9 | S8 | C5 | O10 | 123.9° | 132.9° |
| O9 | S8 | C5 | N11 | 119.5° | 113.5° |
| O9 | S8 | O10 | N11 | 120.5° | 122.9° |
| O9 | S8 | N11 | C16 | 26.5° | 19.4° |
| O9 | S8 | N11 | C12 | 165.1° | 160.7° |
| C2 | C7 | C6 | C5 | 4.3° | 0.0° |
| C2 | C7 | C6 | H4 | 180.0° | 179.9° |
| C7 | C2 | C3 | H1 | 177.2° | 179.9° |
| C2 | C7 | C6 | H3 | 175.7° | 180.0° |
| C5 | C6 | C7 | H3 | 180.0° | 179.9° |
| C6 | C5 | S8 | O10 | 31.6° | 156.6° |
| C6 | C5 | S8 | N11 | 84.9° | 89.8° |
| C6 | C5 | C4 | H2 | 179.3° | 179.9° |
| C5 | C6 | C7 | H4 | 175.7° | 179.9° |
| S8 | C5 | C6 | C7 | 177.7° | 180.0° |
| C5 | S8 | O10 | N11 | 120.4° | 114.1° |
| C5 | S8 | N11 | C16 | 91.0° | 94.2° |
| C5 | S8 | N11 | C12 | 47.6° | 85.8° |
| S8 | C5 | C4 | H2 | 4.4° | 0.0° |
| S8 | C5 | C6 | H3 | 2.3° | 0.0° |
| C32 | C19 | N20 | C17 | 121.9° | 120.0° |
| C32 | C19 | N20 | H18 | 117.6° | 119.9° |
| C32 | C19 | C17 | H18 | 124.1° | 120.0° |
| C32 | C19 | C17 | C16 | 68.4° | 65.0° |
| C32 | C19 | N20 | C21 | 130.3° | 121.7° |
| C32 | C19 | C17 | O18 | 53.6° | 55.0° |
| C32 | C19 | C17 | H16 | 172.5° | 175.0° |
| C32 | C19 | N20 | H19 | 49.7° | 58.4° |
| C19 | C32 | H29 | H30 | 114.1° | 119.9° |
| O10 | S8 | N11 | C16 | 150.1° | 152.3° |
| O10 | S8 | N11 | C12 | 71.3° | 27.7° |
| S8 | N11 | C16 | C12 | 138.6° | 180.0° |
| S8 | N11 | C16 | C17 | 118.9° | 95.0° |
| S8 | N11 | C12 | C13 | 145.8° | 116.5° |
| S8 | N11 | C12 | H5 | 25.3° | 123.6° |
| S8 | N11 | C12 | H6 | 93.8° | 3.5° |
| S8 | N11 | C16 | H14 | 120.7° | 144.9° |
| S8 | N11 | C16 | H15 | 1.6° | 25.0° |
| C29 | C30 | C31 | H26 | 118.9° | 118.3° |
| C29 | C30 | C31 | H27 | 118.9° | 118.3° |
| C30 | C29 | O28 | H24 | 119.6° | 119.6° |
| C30 | C29 | O28 | H25 | 119.6° | 119.6° |
| C29 | C30 | C31 | C24 | 93.2° | 140.6° |
| C29 | C30 | C31 | C27 | 21.7° | 33.0° |
| C30 | C29 | O28 | C27 | 22.6° | 0.9° |
| C30 | C29 | H24 | H25 | 121.1° | 120.9° |
| C29 | C30 | H26 | H27 | 123.2° | 123.4° |
| C29 | C30 | C31 | H28 | 141.0° | 90.9° |
| C31 | C30 | C29 | O28 | 27.3° | 21.3° |
| C30 | C31 | C24 | C27 | 115.7° | 106.1° |
| C30 | C31 | C24 | H28 | 125.9° | 128.6° |
| C30 | C31 | C27 | H28 | 119.3° | 122.9° |
| C30 | C31 | C27 | O28 | 9.5° | 34.8° |
| C30 | C31 | C24 | O23 | 31.1° | 30.5° |
| C30 | C31 | C24 | C25 | 142.2° | 88.3° |
| C30 | C31 | C27 | O26 | 127.2° | 79.7° |
| C30 | C31 | C24 | H20 | 96.3° | 152.7° |
| C30 | C31 | C27 | H23 | 111.8° | 158.1° |
| C31 | C30 | C29 | H24 | 92.3° | 98.3° |
| C31 | C30 | C29 | H25 | 147.0° | 140.8° |
| C31 | C30 | H26 | H27 | 123.2° | 123.3° |
| N20 | C19 | C17 | H18 | 121.0° | 120.0° |
| N20 | C19 | C17 | C16 | 176.8° | 175.0° |
| C19 | N20 | C21 | H19 | 180.0° | 180.0° |
| N20 | C19 | C17 | O18 | 61.2° | 65.0° |
| C19 | N20 | C21 | O22 | 0.3° | 2.7° |
| C19 | N20 | C21 | O23 | 179.5° | 177.3° |
| N20 | C19 | C17 | H16 | 57.7° | 55.0° |
| N20 | C19 | C32 | H29 | 165.7° | 50.6° |
| N20 | C19 | C32 | H30 | 49.4° | 170.5° |
| C19 | C17 | C16 | N11 | 71.7° | 175.0° |
| C19 | C17 | C16 | O18 | 121.7° | 120.0° |
| C19 | C17 | C16 | H16 | 119.1° | 120.0° |
| C17 | C19 | N20 | C21 | 107.9° | 118.3° |
| C19 | C17 | O18 | H16 | 118.1° | 120.0° |
| C19 | C17 | C16 | H14 | 167.9° | 65.0° |
| C19 | C17 | C16 | H15 | 48.8° | 55.0° |
| C19 | C17 | O18 | H17 | 180.0° | 60.0° |
| C17 | C19 | N20 | H19 | 72.1° | 61.7° |
| C17 | C19 | C32 | H29 | 48.0° | 69.4° |
| C17 | C19 | C32 | H30 | 68.4° | 50.5° |
| N11 | C16 | C17 | H14 | 120.4° | 120.0° |
| N11 | C16 | C17 | H15 | 120.4° | 120.0° |
| N11 | C16 | C17 | O18 | 166.7° | 65.1° |
| C16 | N11 | C12 | C13 | 74.1° | 63.5° |
| C16 | N11 | C12 | H5 | 165.4° | 56.5° |
| C16 | N11 | C12 | H6 | 46.3° | 176.5° |
| N11 | C16 | H14 | H15 | 118.6° | 119.9° |
| N11 | C16 | C17 | H16 | 47.4° | 55.0° |
| C12 | N11 | C16 | C17 | 102.5° | 85.0° |
| N11 | C12 | C13 | H5 | 120.5° | 120.0° |
| N11 | C12 | C13 | H6 | 120.5° | 120.0° |
| N11 | C12 | C13 | C14 | 55.3° | 175.6° |
| N11 | C12 | C13 | C15 | 178.2° | 64.4° |
| N11 | C12 | H5 | H6 | 118.6° | 120.0° |
| N11 | C12 | C13 | H7 | 62.6° | 55.7° |
| C12 | N11 | C16 | H14 | 17.9° | 35.1° |
| C12 | N11 | C16 | H15 | 137.0° | 155.0° |
| C29 | O28 | C27 | C31 | 8.3° | 23.1° |
| C29 | O28 | C27 | O26 | 108.2° | 88.1° |
| C29 | O28 | C27 | H23 | 128.7° | 146.5° |
| O28 | C29 | H24 | H25 | 121.1° | 120.9° |
| O28 | C29 | C30 | H26 | 91.6° | 139.6° |
| O28 | C29 | C30 | H27 | 146.2° | 97.0° |
| C16 | C17 | O18 | H16 | 118.4° | 120.1° |
| C17 | C16 | H14 | H15 | 118.6° | 120.0° |
| C16 | C17 | O18 | H17 | 56.5° | 60.0° |
| C16 | C17 | C19 | H18 | 55.7° | 55.0° |
| N20 | C21 | O22 | O23 | 179.8° | 180.0° |
| N20 | C21 | O23 | C24 | 174.0° | 179.9° |
| C21 | N20 | C19 | H18 | 12.7° | 1.7° |
| O18 | C17 | C16 | H14 | 46.2° | 55.0° |
| O18 | C17 | C16 | H15 | 72.9° | 175.0° |
| O18 | C17 | C19 | H18 | 177.7° | 175.0° |
| O22 | C21 | O23 | C24 | 6.2° | 0.0° |
| O22 | C21 | N20 | H19 | 179.7° | 177.2° |
| C21 | O23 | C24 | C31 | 117.4° | 153.2° |
| C21 | O23 | C24 | C25 | 135.1° | 91.4° |
| O23 | C21 | N20 | H19 | 0.5° | 2.7° |
| C21 | O23 | C24 | H20 | 9.3° | 30.9° |
| C12 | C13 | C14 | C15 | 125.3° | 120.0° |
| C12 | C13 | C14 | H7 | 118.0° | 119.9° |
| C12 | C13 | C15 | H7 | 119.2° | 120.0° |
| C13 | C12 | H5 | H6 | 118.6° | 120.0° |
| C12 | C13 | C14 | H8 | 180.0° | 60.0° |
| C12 | C13 | C14 | H9 | 60.0° | 180.0° |
| C12 | C13 | C14 | H10 | 60.0° | 60.0° |
| C12 | C13 | C15 | H11 | 180.0° | 65.1° |
| C12 | C13 | C15 | H12 | 60.0° | 174.9° |
| C12 | C13 | C15 | H13 | 60.0° | 54.9° |
| C24 | C31 | C27 | H28 | 118.4° | 124.3° |
| C24 | C31 | C27 | O28 | 112.8° | 147.6° |
| C31 | C24 | O23 | C25 | 107.5° | 115.3° |
| C31 | C24 | O23 | H20 | 126.7° | 122.3° |
| C31 | C24 | C25 | H20 | 121.7° | 118.9° |
| C24 | C31 | C27 | O26 | 4.9° | 33.1° |
| C31 | C24 | C25 | O26 | 39.5° | 3.4° |
| C31 | C24 | C25 | H21 | 79.5° | 116.0° |
| C31 | C24 | C25 | H22 | 158.5° | 123.0° |
| C24 | C31 | C27 | H23 | 125.9° | 89.2° |
| C24 | C31 | C30 | H26 | 147.9° | 101.1° |
| C24 | C31 | C30 | H27 | 25.7° | 22.3° |
| C31 | C27 | O28 | O26 | 116.5° | 111.2° |
| C31 | C27 | O28 | H23 | 120.4° | 123.4° |
| C27 | C31 | C24 | O23 | 84.6° | 136.5° |
| C27 | C31 | C24 | C25 | 26.5° | 17.7° |
| C31 | C27 | O26 | H23 | 120.1° | 122.3° |
| C31 | C27 | O26 | C25 | 21.1° | 37.0° |
| C27 | C31 | C24 | H20 | 148.0° | 101.2° |
| C27 | C31 | C30 | H26 | 97.2° | 151.3° |
| C27 | C31 | C30 | H27 | 140.6° | 85.3° |
| O28 | C27 | O26 | H23 | 123.1° | 125.4° |
| O28 | C27 | O26 | C25 | 137.9° | 149.3° |
| C27 | O28 | C29 | H24 | 97.0° | 120.5° |
| C27 | O28 | C29 | H25 | 142.3° | 118.7° |
| O28 | C27 | C31 | H28 | 128.8° | 88.1° |
| O23 | C24 | C25 | H20 | 126.7° | 122.3° |
| O23 | C24 | C25 | O26 | 72.1° | 115.4° |
| O23 | C24 | C25 | H21 | 168.9° | 125.2° |
| O23 | C24 | C25 | H22 | 46.9° | 4.3° |
| O23 | C24 | C31 | H28 | 157.0° | 98.1° |
| C24 | C25 | O26 | C27 | 38.2° | 25.6° |
| C24 | C25 | O26 | H21 | 119.0° | 119.4° |
| C24 | C25 | O26 | H22 | 119.0° | 119.6° |
| C24 | C25 | H21 | H22 | 122.9° | 121.0° |
| C25 | C24 | C31 | H28 | 91.9° | 143.1° |
| C27 | O26 | C25 | H21 | 80.8° | 93.7° |
| C27 | O26 | C25 | H22 | 157.2° | 145.2° |
| O26 | C27 | C31 | H28 | 113.5° | 157.4° |
| C14 | C13 | C15 | H7 | 116.7° | 120.0° |
| C14 | C13 | C12 | H5 | 65.1° | 55.7° |
| C14 | C13 | C12 | H6 | 175.8° | 64.4° |
| C13 | C14 | H8 | H9 | 120.0° | 120.0° |
| C13 | C14 | H8 | H10 | 120.0° | 120.0° |
| C13 | C14 | H9 | H10 | 120.0° | 120.0° |
| C14 | C13 | C15 | H11 | 55.9° | 174.9° |
| C14 | C13 | C15 | H12 | 64.1° | 54.9° |
| C14 | C13 | C15 | H13 | 175.9° | 65.1° |
| C15 | C13 | C12 | H5 | 57.7° | 175.7° |
| C15 | C13 | C12 | H6 | 61.4° | 55.6° |
| C15 | C13 | C14 | H8 | 54.7° | 60.0° |
| C15 | C13 | C14 | H9 | 174.7° | 60.0° |
| C15 | C13 | C14 | H10 | 65.3° | 180.0° |
| C13 | C15 | H11 | H12 | 120.1° | 120.0° |
| C13 | C15 | H11 | H13 | 120.0° | 120.0° |
| C13 | C15 | H12 | H13 | 120.0° | 119.9° |
| O26 | C25 | C24 | H20 | 161.2° | 122.4° |
| O26 | C25 | H21 | H22 | 122.9° | 121.1° |
| C25 | O26 | C27 | H23 | 99.0° | 85.3° |
| H1 | C3 | C4 | H2 | 0.1° | 0.0° |
| H3 | C6 | C7 | H4 | 4.3° | 0.1° |
| H5 | C12 | C13 | H7 | 176.9° | 64.3° |
| H6 | C12 | C13 | H7 | 57.9° | 175.7° |
| H7 | C13 | C14 | H8 | 62.0° | 180.0° |
| H7 | C13 | C14 | H9 | 58.0° | 60.1° |
| H7 | C13 | C14 | H10 | 177.9° | 60.0° |
| H7 | C13 | C15 | H11 | 60.8° | 54.9° |
| H7 | C13 | C15 | H12 | 179.2° | 65.1° |
| H7 | C13 | C15 | H13 | 59.2° | 174.9° |
| H8 | C14 | H9 | H10 | 120.0° | 120.0° |
| H11 | C15 | H12 | H13 | 120.0° | 120.1° |
| H14 | C16 | C17 | H16 | 73.0° | 175.0° |
| H15 | C16 | C17 | H16 | 167.9° | 65.0° |
| H16 | C17 | O18 | H17 | 61.9° | 180.0° |
| H16 | C17 | C19 | H18 | 63.3° | 65.0° |
| H18 | C19 | N20 | H19 | 167.3° | 178.3° |
| H18 | C19 | C32 | H29 | 76.2° | 170.6° |
| H18 | C19 | C32 | H30 | 167.5° | 69.5° |
| H20 | C24 | C25 | H21 | 42.2° | 3.0° |
| H20 | C24 | C25 | H22 | 79.8° | 118.0° |
| H20 | C24 | C31 | H28 | 29.6° | 24.2° |
| H23 | C27 | C31 | H28 | 7.5° | 35.2° |
| H24 | C29 | C30 | H26 | 148.8° | 20.0° |
| H24 | C29 | C30 | H27 | 26.6° | 143.5° |
| H25 | C29 | C30 | H26 | 28.1° | 100.9° |
| H25 | C29 | C30 | H27 | 94.2° | 22.6° |
| H26 | C30 | C31 | H28 | 22.1° | 27.4° |
| H27 | C30 | C31 | H28 | 100.1° | 150.8° |
| H31 | C52 | C53 | H33 | 60.8° | 60.0° |
| H32 | C52 | C53 | H33 | 58.9° | 60.0° |
| H33 | C53 | C54 | H34 | 61.9° | 60.0° |
| H33 | C53 | C54 | H35 | 58.0° | 60.0° |
| H33 | C53 | C60 | H44 | 62.7° | 60.0° |
| H33 | C53 | C60 | H45 | 57.5° | 60.0° |
| H34 | C54 | C55 | H36 | 60.8° | 59.9° |
| H35 | C54 | C55 | H36 | 59.1° | 60.0° |
| H36 | C55 | C56 | H37 | 59.5° | 60.0° |
| H36 | C55 | C56 | H38 | 60.6° | 60.0° |
| H36 | C55 | C59 | H42 | 58.7° | 60.0° |
| H36 | C55 | C59 | H43 | 61.7° | 60.0° |
| H37 | C56 | C57 | H39 | 61.4° | 59.9° |
| H38 | C56 | C57 | H39 | 58.7° | 60.0° |
| H39 | C57 | C58 | H40 | 60.6° | 60.1° |
| H39 | C57 | C58 | H41 | 59.0° | 60.0° |
| H39 | C57 | C60 | H44 | 61.8° | 60.0° |
| H39 | C57 | C60 | H45 | 58.4° | 60.0° |
| H46 | C40 | H47 | H48 | 120.0° | 120.1° |
