B84
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | O2 | doub | 1.42Å | 1.42Å | |
| S1 | O3 | doub | 1.42Å | 1.42Å | |
| S1 | N4 | sing | 1.66Å | 1.64Å | |
| S1 | C22 | sing | 1.76Å | 1.75Å | |
| N4 | C5 | sing | 1.47Å | 1.50Å | |
| N4 | C15 | sing | 1.47Å | 1.51Å | |
| C5 | C8 | sing | 1.53Å | 1.53Å | |
| C8 | N11 | sing | 1.47Å | 1.49Å | |
| N11 | C12 | sing | 1.47Å | 1.49Å | |
| N11 | C18 | sing | 1.47Å | 1.47Å | |
| C12 | C15 | sing | 1.53Å | 1.54Å | |
| C22 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C30 | sing | 1.38Å | 1.41Å | Aromatic |
| C23 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C27 | doub | 1.38Å | 1.41Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.41Å | Aromatic |
| C27 | C32 | sing | 1.51Å | 1.53Å | |
| C28 | C30 | doub | 1.38Å | 1.39Å | Aromatic |
| C32 | C34 | sing | 1.53Å | 1.57Å | |
| C32 | C51 | sing | 1.51Å | 1.49Å | |
| C34 | C37 | sing | 1.53Å | 1.56Å | |
| C37 | C39 | sing | 1.54Å | 1.53Å | |
| C37 | C48 | sing | 1.54Å | 1.55Å | |
| C39 | C42 | sing | 1.54Å | 1.53Å | |
| C42 | C45 | sing | 1.55Å | 1.55Å | |
| C45 | C48 | sing | 1.55Å | 1.55Å | |
| C51 | O52 | doub | 1.21Å | 1.23Å | |
| C51 | N53 | sing | 1.35Å | 1.36Å | |
| N53 | C55 | sing | 1.39Å | 1.36Å | |
| C55 | S56 | sing | 1.76Å | 1.78Å | Aromatic |
| C55 | N65 | doub | 1.29Å | 1.31Å | Aromatic |
| S56 | C57 | sing | 1.76Å | 1.77Å | Aromatic |
| C57 | N58 | doub | 1.33Å | 1.31Å | Aromatic |
| C57 | C64 | sing | 1.40Å | 1.43Å | Aromatic |
| N58 | C59 | sing | 1.32Å | 1.34Å | Aromatic |
| C59 | C60 | doub | 1.39Å | 1.42Å | Aromatic |
| C59 | O66 | sing | 1.36Å | 1.36Å | |
| C60 | C62 | sing | 1.38Å | 1.39Å | Aromatic |
| C62 | C64 | doub | 1.41Å | 1.45Å | Aromatic |
| C64 | N65 | sing | 1.35Å | 1.35Å | Aromatic |
| O66 | C67 | sing | 1.43Å | 1.45Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C18 | H18B | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C32 | H32 | sing | 1.09Å | 1.10Å | |
| C34 | H34 | sing | 1.09Å | 1.10Å | |
| C34 | H34A | sing | 1.09Å | 1.10Å | |
| C37 | H37 | sing | 1.09Å | 1.10Å | |
| C39 | H39 | sing | 1.09Å | 1.10Å | |
| C39 | H39A | sing | 1.09Å | 1.10Å | |
| C42 | H42 | sing | 1.09Å | 1.10Å | |
| C42 | H42A | sing | 1.09Å | 1.10Å | |
| C45 | H45 | sing | 1.09Å | 1.10Å | |
| C45 | H45A | sing | 1.09Å | 1.10Å | |
| C48 | H48 | sing | 1.09Å | 1.10Å | |
| C48 | H48A | sing | 1.09Å | 1.10Å | |
| N53 | HN53 | sing | 0.97Å | 1.00Å | |
| C60 | H60 | sing | 1.08Å | 1.08Å | |
| C62 | H62 | sing | 1.08Å | 1.08Å | |
| C67 | H67 | sing | 1.09Å | 1.10Å | |
| C67 | H67A | sing | 1.09Å | 1.10Å | |
| C67 | H67B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | S1 | O3 | 123.0° | 123.2° |
| O2 | S1 | N4 | 107.1° | 106.4° |
| O2 | S1 | C22 | 106.5° | 106.4° |
| O3 | S1 | N4 | 108.3° | 106.4° |
| O3 | S1 | C22 | 104.1° | 106.3° |
| N4 | S1 | C22 | 106.9° | 107.2° |
| S1 | N4 | C5 | 119.0° | 120.9° |
| S1 | N4 | C15 | 120.2° | 120.9° |
| S1 | C22 | C23 | 119.7° | 120.0° |
| S1 | C22 | C30 | 119.5° | 120.0° |
| C5 | N4 | C15 | 118.3° | 118.2° |
| N4 | C5 | C8 | 109.5° | 108.5° |
| N4 | C5 | H5 | 109.5° | 109.6° |
| N4 | C5 | H5A | 109.5° | 109.6° |
| N4 | C15 | C12 | 108.2° | 108.7° |
| N4 | C15 | H15 | 109.9° | 109.6° |
| N4 | C15 | H15A | 109.9° | 109.6° |
| C5 | C8 | N11 | 108.9° | 109.3° |
| C8 | C5 | H5 | 109.5° | 109.7° |
| C8 | C5 | H5A | 109.5° | 109.6° |
| C5 | C8 | H8 | 109.7° | 109.5° |
| C5 | C8 | H8A | 109.7° | 109.5° |
| C8 | N11 | C12 | 109.0° | 111.2° |
| C8 | N11 | C18 | 105.7° | 111.0° |
| N11 | C8 | H8 | 109.7° | 109.5° |
| N11 | C8 | H8A | 109.7° | 109.5° |
| C12 | N11 | C18 | 107.2° | 111.0° |
| N11 | C12 | C15 | 109.7° | 109.4° |
| N11 | C12 | H12 | 109.4° | 109.5° |
| N11 | C12 | H12A | 109.4° | 109.5° |
| N11 | C18 | H18 | 109.5° | 109.5° |
| N11 | C18 | H18A | 109.4° | 109.5° |
| N11 | C18 | H18B | 109.5° | 109.5° |
| C15 | C12 | H12 | 109.4° | 109.5° |
| C15 | C12 | H12A | 109.4° | 109.3° |
| C12 | C15 | H15 | 109.9° | 109.6° |
| C12 | C15 | H15A | 109.9° | 109.5° |
| C23 | C22 | C30 | 120.9° | 120.0° |
| C22 | C23 | C25 | 119.1° | 120.0° |
| C22 | C23 | H23 | 120.4° | 120.0° |
| C22 | C30 | C28 | 120.1° | 120.0° |
| C22 | C30 | H30 | 120.0° | 120.0° |
| C23 | C25 | C27 | 120.5° | 120.0° |
| C25 | C23 | H23 | 120.5° | 120.0° |
| C23 | C25 | H25 | 119.8° | 120.0° |
| C25 | C27 | C28 | 120.5° | 120.0° |
| C25 | C27 | C32 | 117.8° | 120.0° |
| C27 | C25 | H25 | 119.7° | 120.0° |
| C28 | C27 | C32 | 121.6° | 120.0° |
| C27 | C28 | C30 | 118.9° | 120.0° |
| C27 | C28 | H28 | 120.5° | 120.0° |
| C27 | C32 | C34 | 110.8° | 109.5° |
| C27 | C32 | C51 | 115.9° | 109.4° |
| C27 | C32 | H32 | 103.9° | 109.5° |
| C30 | C28 | H28 | 120.5° | 120.0° |
| C28 | C30 | H30 | 119.9° | 120.0° |
| C34 | C32 | C51 | 109.3° | 109.4° |
| C32 | C34 | C37 | 113.7° | 109.4° |
| C34 | C32 | H32 | 111.2° | 109.5° |
| C32 | C34 | H34 | 108.1° | 109.5° |
| C32 | C34 | H34A | 108.1° | 109.5° |
| C32 | C51 | O52 | 121.5° | 120.0° |
| C32 | C51 | N53 | 116.6° | 120.0° |
| C51 | C32 | H32 | 105.6° | 109.5° |
| C34 | C37 | C39 | 111.0° | 110.0° |
| C34 | C37 | C48 | 113.2° | 110.1° |
| C37 | C34 | H34 | 108.1° | 109.5° |
| C37 | C34 | H34A | 108.1° | 109.4° |
| C34 | C37 | H37 | 105.0° | 110.0° |
| C39 | C37 | C48 | 106.9° | 106.6° |
| C37 | C39 | C42 | 103.6° | 106.6° |
| C39 | C37 | H37 | 111.6° | 110.0° |
| C37 | C39 | H39 | 111.5° | 110.0° |
| C37 | C39 | H39A | 111.5° | 110.0° |
| C37 | C48 | C45 | 105.4° | 104.3° |
| C48 | C37 | H37 | 109.2° | 110.1° |
| C37 | C48 | H48 | 110.8° | 110.5° |
| C37 | C48 | H48A | 110.9° | 110.5° |
| C39 | C42 | C45 | 102.7° | 104.2° |
| C42 | C39 | H39 | 111.5° | 110.0° |
| C42 | C39 | H39A | 111.5° | 110.0° |
| C39 | C42 | H42 | 111.8° | 110.5° |
| C39 | C42 | H42A | 111.8° | 110.5° |
| C42 | C45 | C48 | 104.3° | 102.7° |
| C45 | C42 | H42 | 111.8° | 110.5° |
| C45 | C42 | H42A | 111.8° | 110.5° |
| C42 | C45 | H45 | 111.2° | 110.7° |
| C42 | C45 | H45A | 111.2° | 110.8° |
| C48 | C45 | H45 | 111.2° | 110.8° |
| C48 | C45 | H45A | 111.2° | 110.8° |
| C45 | C48 | H48 | 110.9° | 110.5° |
| C45 | C48 | H48A | 110.8° | 110.5° |
| O52 | C51 | N53 | 121.9° | 120.1° |
| C51 | N53 | C55 | 120.9° | 120.0° |
| C51 | N53 | HN53 | 119.5° | 120.0° |
| N53 | C55 | S56 | 127.6° | 124.8° |
| N53 | C55 | N65 | 128.9° | 124.8° |
| C55 | N53 | HN53 | 119.6° | 120.0° |
| S56 | C55 | N65 | 103.6° | 110.4° |
| C55 | S56 | C57 | 96.7° | 90.5° |
| C55 | N65 | C64 | 121.8° | 117.8° |
| S56 | C57 | N58 | 134.2° | 130.9° |
| S56 | C57 | C64 | 102.7° | 108.2° |
| N58 | C57 | C64 | 123.1° | 120.9° |
| C57 | N58 | C59 | 122.4° | 121.9° |
| C57 | C64 | C62 | 115.7° | 117.9° |
| C57 | C64 | N65 | 115.2° | 113.1° |
| N58 | C59 | C60 | 119.6° | 120.7° |
| N58 | C59 | O66 | 120.5° | 119.6° |
| C60 | C59 | O66 | 119.9° | 119.7° |
| C59 | C60 | C62 | 120.1° | 119.6° |
| C59 | C60 | H60 | 119.9° | 120.2° |
| C59 | O66 | C67 | 110.6° | 117.0° |
| C60 | C62 | C64 | 119.0° | 118.9° |
| C62 | C60 | H60 | 120.0° | 120.2° |
| C60 | C62 | H62 | 120.5° | 120.6° |
| C62 | C64 | N65 | 129.1° | 129.0° |
| C64 | C62 | H62 | 120.5° | 120.5° |
| O66 | C67 | H67 | 109.5° | 109.5° |
| O66 | C67 | H67A | 109.5° | 109.4° |
| O66 | C67 | H67B | 109.5° | 109.4° |
| H5 | C5 | H5A | 109.5° | 109.8° |
| H8 | C8 | H8A | 109.3° | 109.5° |
| H12 | C12 | H12A | 109.5° | 109.5° |
| H15 | C15 | H15A | 109.0° | 109.8° |
| H18 | C18 | H18A | 109.5° | 109.5° |
| H18 | C18 | H18B | 109.5° | 109.5° |
| H18A | C18 | H18B | 109.5° | 109.5° |
| H34 | C34 | H34A | 110.8° | 109.5° |
| H39 | C39 | H39A | 107.4° | 110.0° |
| H42 | C42 | H42A | 107.1° | 110.5° |
| H45 | C45 | H45A | 107.7° | 110.8° |
| H48 | C48 | H48A | 108.1° | 110.5° |
| H67 | C67 | H67A | 109.5° | 109.5° |
| H67 | C67 | H67B | 109.5° | 109.5° |
| H67A | C67 | H67B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | S1 | O3 | N4 | 125.8° | 123.0° |
| O2 | S1 | O3 | C22 | 120.8° | 122.9° |
| O2 | S1 | N4 | C22 | 113.8° | 113.6° |
| O2 | S1 | N4 | C5 | 166.6° | 156.5° |
| O2 | S1 | N4 | C15 | 31.6° | 23.3° |
| O2 | S1 | C22 | C23 | 27.1° | 23.6° |
| O2 | S1 | C22 | C30 | 151.7° | 156.2° |
| O3 | S1 | N4 | C22 | 111.6° | 113.5° |
| O3 | S1 | N4 | C5 | 32.0° | 23.5° |
| O3 | S1 | N4 | C15 | 166.2° | 156.2° |
| O3 | S1 | C22 | C23 | 158.4° | 156.5° |
| O3 | S1 | C22 | C30 | 20.4° | 23.3° |
| S1 | N4 | C5 | C15 | 162.2° | 179.7° |
| S1 | N4 | C5 | C8 | 150.4° | 128.8° |
| S1 | N4 | C15 | C12 | 151.4° | 128.9° |
| N4 | S1 | C22 | C23 | 87.1° | 90.0° |
| N4 | S1 | C22 | C30 | 94.1° | 90.2° |
| S1 | N4 | C5 | H5 | 89.6° | 111.5° |
| S1 | N4 | C5 | H5A | 30.4° | 9.1° |
| S1 | N4 | C15 | H15 | 31.4° | 9.1° |
| S1 | N4 | C15 | H15A | 88.6° | 111.5° |
| C22 | S1 | N4 | C5 | 79.6° | 90.0° |
| C22 | S1 | N4 | C15 | 82.2° | 90.3° |
| S1 | C22 | C23 | C30 | 178.8° | 179.8° |
| S1 | C22 | C23 | C25 | 177.4° | 180.0° |
| S1 | C22 | C30 | C28 | 177.5° | 179.8° |
| S1 | C22 | C23 | H23 | 2.6° | 0.0° |
| S1 | C22 | C30 | H30 | 2.5° | 0.1° |
| N4 | C5 | C8 | H5 | 120.0° | 119.7° |
| N4 | C5 | C8 | H5A | 120.0° | 119.7° |
| N4 | C5 | C8 | N11 | 54.8° | 53.9° |
| C5 | N4 | C15 | C12 | 46.7° | 50.8° |
| N4 | C5 | H5 | H5A | 120.0° | 120.5° |
| N4 | C5 | C8 | H8 | 174.8° | 173.8° |
| N4 | C5 | C8 | H8A | 65.2° | 66.1° |
| C5 | N4 | C15 | H15 | 166.7° | 170.6° |
| C5 | N4 | C15 | H15A | 73.4° | 68.8° |
| C15 | N4 | C5 | C8 | 47.5° | 50.9° |
| N4 | C15 | C12 | N11 | 54.0° | 53.6° |
| N4 | C15 | C12 | H15 | 120.0° | 119.8° |
| N4 | C15 | C12 | H15A | 120.0° | 119.7° |
| C15 | N4 | C5 | H5 | 72.5° | 68.8° |
| C15 | N4 | C5 | H5A | 167.5° | 170.6° |
| N4 | C15 | C12 | H12 | 174.0° | 173.7° |
| N4 | C15 | C12 | H12A | 66.0° | 66.4° |
| N4 | C15 | H15 | H15A | 120.5° | 120.5° |
| C5 | C8 | N11 | H8 | 120.0° | 119.9° |
| C5 | C8 | N11 | H8A | 120.0° | 120.0° |
| C5 | C8 | N11 | C12 | 66.7° | 63.1° |
| C5 | C8 | N11 | C18 | 178.3° | 172.7° |
| C8 | C5 | H5 | H5A | 120.0° | 120.5° |
| C5 | C8 | H8 | H8A | 120.2° | 120.1° |
| C8 | N11 | C12 | C18 | 114.0° | 124.1° |
| C8 | N11 | C12 | C15 | 66.9° | 63.0° |
| N11 | C8 | C5 | H5 | 65.2° | 65.9° |
| N11 | C8 | C5 | H5A | 174.8° | 173.6° |
| N11 | C8 | H8 | H8A | 120.2° | 120.1° |
| C8 | N11 | C12 | H12 | 173.1° | 176.9° |
| C8 | N11 | C12 | H12A | 53.1° | 56.8° |
| C8 | N11 | C18 | H18 | 180.0° | 60.0° |
| C8 | N11 | C18 | H18A | 60.0° | 180.0° |
| C8 | N11 | C18 | H18B | 60.0° | 60.0° |
| N11 | C12 | C15 | H12 | 120.0° | 120.1° |
| N11 | C12 | C15 | H12A | 120.0° | 119.9° |
| C12 | N11 | C8 | H8 | 173.3° | 176.9° |
| C12 | N11 | C8 | H8A | 53.3° | 56.9° |
| N11 | C12 | H12 | H12A | 119.9° | 120.1° |
| N11 | C12 | C15 | H15 | 174.0° | 173.4° |
| N11 | C12 | C15 | H15A | 66.0° | 66.1° |
| C12 | N11 | C18 | H18 | 63.8° | 64.3° |
| C12 | N11 | C18 | H18A | 176.2° | 55.7° |
| C12 | N11 | C18 | H18B | 56.2° | 175.7° |
| C18 | N11 | C12 | C15 | 179.1° | 172.9° |
| C18 | N11 | C8 | H8 | 58.3° | 52.8° |
| C18 | N11 | C8 | H8A | 61.7° | 67.3° |
| C18 | N11 | C12 | H12 | 59.1° | 52.8° |
| C18 | N11 | C12 | H12A | 60.9° | 67.3° |
| N11 | C18 | H18 | H18A | 120.0° | 120.0° |
| N11 | C18 | H18 | H18B | 120.0° | 120.0° |
| N11 | C18 | H18A | H18B | 120.0° | 120.0° |
| C15 | C12 | H12 | H12A | 119.9° | 119.9° |
| C12 | C15 | H15 | H15A | 120.6° | 120.3° |
| C22 | C23 | C25 | H23 | 180.0° | 179.9° |
| C22 | C23 | C25 | C27 | 0.4° | 0.0° |
| C23 | C22 | C30 | C28 | 1.3° | 0.4° |
| C22 | C23 | C25 | H25 | 179.6° | 179.9° |
| C23 | C22 | C30 | H30 | 178.7° | 179.7° |
| C30 | C22 | C23 | C25 | 1.4° | 0.3° |
| C22 | C30 | C28 | C27 | 0.1° | 0.4° |
| C22 | C30 | C28 | H30 | 180.0° | 179.9° |
| C30 | C22 | C23 | H23 | 178.6° | 179.8° |
| C22 | C30 | C28 | H28 | 179.9° | 179.7° |
| C23 | C25 | C27 | H25 | 180.0° | 180.0° |
| C23 | C25 | C27 | C28 | 0.7° | 0.0° |
| C23 | C25 | C27 | C32 | 176.7° | 180.0° |
| C25 | C27 | C28 | C32 | 177.3° | 180.0° |
| C25 | C27 | C28 | C30 | 0.8° | 0.1° |
| C25 | C27 | C32 | C34 | 110.9° | 120.1° |
| C25 | C27 | C32 | C51 | 123.9° | 120.0° |
| C27 | C25 | C23 | H23 | 179.6° | 180.0° |
| C25 | C27 | C28 | H28 | 179.2° | 179.9° |
| C25 | C27 | C32 | H32 | 8.5° | 0.0° |
| C27 | C28 | C30 | H28 | 180.0° | 179.9° |
| C28 | C27 | C32 | C34 | 66.4° | 59.9° |
| C28 | C27 | C32 | C51 | 58.8° | 60.0° |
| C28 | C27 | C25 | H25 | 179.3° | 180.0° |
| C27 | C28 | C30 | H30 | 179.8° | 179.8° |
| C28 | C27 | C32 | H32 | 174.1° | 180.0° |
| C32 | C27 | C28 | C30 | 176.4° | 179.9° |
| C27 | C32 | C34 | C51 | 128.8° | 119.9° |
| C27 | C32 | C34 | H32 | 115.0° | 120.1° |
| C27 | C32 | C51 | H32 | 114.3° | 120.0° |
| C27 | C32 | C34 | C37 | 49.7° | 64.7° |
| C27 | C32 | C51 | O52 | 4.2° | 3.7° |
| C27 | C32 | C51 | N53 | 176.5° | 176.3° |
| C32 | C27 | C25 | H25 | 3.3° | 0.0° |
| C32 | C27 | C28 | H28 | 3.5° | 0.1° |
| C27 | C32 | C34 | H34 | 70.3° | 55.3° |
| C27 | C32 | C34 | H34A | 169.7° | 175.4° |
| C34 | C32 | C51 | H32 | 119.7° | 120.0° |
| C32 | C34 | C37 | H34 | 120.0° | 120.0° |
| C32 | C34 | C37 | H34A | 120.0° | 119.9° |
| C32 | C34 | C37 | C39 | 171.7° | 175.1° |
| C32 | C34 | C37 | C48 | 68.1° | 67.8° |
| C34 | C32 | C51 | O52 | 121.8° | 123.6° |
| C34 | C32 | C51 | N53 | 57.5° | 56.4° |
| C32 | C34 | H34 | H34A | 118.3° | 120.1° |
| C32 | C34 | C37 | H37 | 51.0° | 53.7° |
| C51 | C32 | C34 | C37 | 178.6° | 175.4° |
| C32 | C51 | O52 | N53 | 179.3° | 180.0° |
| C32 | C51 | N53 | C55 | 167.9° | 175.5° |
| C51 | C32 | C34 | H34 | 58.6° | 64.6° |
| C51 | C32 | C34 | H34A | 61.4° | 55.5° |
| C32 | C51 | N53 | HN53 | 12.1° | 4.5° |
| C34 | C37 | C39 | C48 | 123.9° | 119.3° |
| C34 | C37 | C39 | H37 | 116.7° | 121.4° |
| C34 | C37 | C48 | H37 | 116.6° | 121.5° |
| C34 | C37 | C39 | C42 | 152.0° | 119.3° |
| C34 | C37 | C48 | C45 | 126.8° | 142.8° |
| C37 | C34 | C32 | H32 | 65.3° | 55.4° |
| C37 | C34 | H34 | H34A | 118.3° | 120.0° |
| C34 | C37 | C39 | H39 | 88.0° | 121.4° |
| C34 | C37 | C39 | H39A | 32.0° | 0.0° |
| C34 | C37 | C48 | H48 | 6.8° | 24.2° |
| C34 | C37 | C48 | H48A | 113.2° | 98.4° |
| C39 | C37 | C48 | H37 | 120.9° | 119.3° |
| C37 | C39 | C42 | H39 | 120.0° | 119.3° |
| C37 | C39 | C42 | H39A | 120.0° | 119.3° |
| C37 | C39 | C42 | C45 | 40.7° | 23.6° |
| C39 | C37 | C48 | C45 | 4.2° | 23.6° |
| C39 | C37 | C34 | H34 | 51.7° | 55.0° |
| C39 | C37 | C34 | H34A | 68.3° | 65.0° |
| C37 | C39 | H39 | H39A | 122.4° | 121.4° |
| C37 | C39 | C42 | H42 | 79.3° | 142.3° |
| C37 | C39 | C42 | H42A | 160.7° | 95.1° |
| C39 | C37 | C48 | H48 | 115.8° | 95.1° |
| C39 | C37 | C48 | H48A | 124.2° | 142.3° |
| C48 | C37 | C39 | C42 | 28.1° | 0.0° |
| C37 | C48 | C45 | C42 | 20.9° | 37.9° |
| C37 | C48 | C45 | H48 | 120.0° | 118.7° |
| C37 | C48 | C45 | H48A | 120.0° | 118.7° |
| C48 | C37 | C34 | H34 | 171.9° | 172.2° |
| C48 | C37 | C34 | H34A | 51.9° | 52.1° |
| C48 | C37 | C39 | H39 | 148.0° | 119.3° |
| C48 | C37 | C39 | H39A | 91.9° | 119.3° |
| C37 | C48 | C45 | H45 | 140.8° | 80.3° |
| C37 | C48 | C45 | H45A | 99.1° | 156.2° |
| C37 | C48 | H48 | H48A | 121.6° | 122.5° |
| C39 | C42 | C45 | H42 | 120.0° | 118.7° |
| C39 | C42 | C45 | H42A | 120.0° | 118.7° |
| C39 | C42 | C45 | C48 | 38.2° | 37.9° |
| C42 | C39 | C37 | H37 | 91.3° | 119.3° |
| C42 | C39 | H39 | H39A | 122.4° | 121.4° |
| C39 | C42 | H42 | H42A | 122.7° | 122.6° |
| C39 | C42 | C45 | H45 | 158.2° | 80.4° |
| C39 | C42 | C45 | H45A | 81.8° | 156.3° |
| C42 | C45 | C48 | H45 | 120.0° | 118.2° |
| C42 | C45 | C48 | H45A | 120.0° | 118.3° |
| C45 | C42 | C39 | H39 | 160.7° | 95.7° |
| C45 | C42 | C39 | H39A | 79.3° | 142.9° |
| C45 | C42 | H42 | H42A | 122.8° | 122.6° |
| C42 | C45 | H45 | H45A | 122.1° | 123.3° |
| C42 | C45 | C48 | H48 | 140.8° | 80.8° |
| C42 | C45 | C48 | H48A | 99.2° | 156.6° |
| C45 | C48 | C37 | H37 | 116.6° | 95.7° |
| C48 | C45 | C42 | H42 | 81.8° | 156.6° |
| C48 | C45 | C42 | H42A | 158.2° | 80.8° |
| C48 | C45 | H45 | H45A | 122.1° | 123.4° |
| C45 | C48 | H48 | H48A | 121.6° | 122.6° |
| O52 | C51 | N53 | C55 | 12.8° | 4.5° |
| O52 | C51 | C32 | H32 | 118.5° | 116.4° |
| O52 | C51 | N53 | HN53 | 167.2° | 175.5° |
| C51 | N53 | C55 | HN53 | 180.0° | 180.0° |
| C51 | N53 | C55 | S56 | 4.3° | 0.0° |
| C51 | N53 | C55 | N65 | 175.7° | 179.8° |
| N53 | C51 | C32 | H32 | 62.2° | 63.6° |
| N53 | C55 | S56 | N65 | 180.0° | 179.8° |
| N53 | C55 | S56 | C57 | 179.7° | 180.0° |
| N53 | C55 | N65 | C64 | 179.9° | 179.8° |
| C55 | S56 | C57 | N58 | 179.9° | 180.0° |
| C55 | S56 | C57 | C64 | 0.4° | 0.0° |
| S56 | C55 | N65 | C64 | 0.1° | 0.4° |
| S56 | C55 | N53 | HN53 | 175.7° | 180.0° |
| N65 | C55 | S56 | C57 | 0.3° | 0.2° |
| C55 | N65 | C64 | C57 | 0.2° | 0.5° |
| C55 | N65 | C64 | C62 | 179.9° | 179.8° |
| N65 | C55 | N53 | HN53 | 4.3° | 0.2° |
| S56 | C57 | N58 | C64 | 179.8° | 180.0° |
| S56 | C57 | N58 | C59 | 179.7° | 180.0° |
| S56 | C57 | C64 | C62 | 179.7° | 180.0° |
| S56 | C57 | C64 | N65 | 0.4° | 0.2° |
| C57 | N58 | C59 | C60 | 0.1° | 0.0° |
| C57 | N58 | C59 | O66 | 179.7° | 180.0° |
| N58 | C57 | C64 | C62 | 0.1° | 0.0° |
| N58 | C57 | C64 | N65 | 179.8° | 179.8° |
| C64 | C57 | N58 | C59 | 0.0° | 0.0° |
| C57 | C64 | C62 | C60 | 0.0° | 0.0° |
| C57 | C64 | C62 | N65 | 179.9° | 179.7° |
| C57 | C64 | C62 | H62 | 180.0° | 180.0° |
| N58 | C59 | C60 | O66 | 179.6° | 180.0° |
| N58 | C59 | C60 | C62 | 0.2° | 0.0° |
| N58 | C59 | O66 | C67 | 27.6° | 0.0° |
| N58 | C59 | C60 | H60 | 179.8° | 180.0° |
| C59 | C60 | C62 | H60 | 180.0° | 180.0° |
| C59 | C60 | C62 | C64 | 0.2° | 0.0° |
| C60 | C59 | O66 | C67 | 152.8° | 180.0° |
| C59 | C60 | C62 | H62 | 179.8° | 180.0° |
| O66 | C59 | C60 | C62 | 179.8° | 180.0° |
| O66 | C59 | C60 | H60 | 0.2° | 0.0° |
| C59 | O66 | C67 | H67 | 180.0° | 60.0° |
| C59 | O66 | C67 | H67A | 60.0° | 60.0° |
| C59 | O66 | C67 | H67B | 60.0° | 180.0° |
| C60 | C62 | C64 | H62 | 180.0° | 180.0° |
| C60 | C62 | C64 | N65 | 179.9° | 179.7° |
| C64 | C62 | C60 | H60 | 179.8° | 180.0° |
| N65 | C64 | C62 | H62 | 0.1° | 0.3° |
| O66 | C67 | H67 | H67A | 120.0° | 120.0° |
| O66 | C67 | H67 | H67B | 120.0° | 120.0° |
| O66 | C67 | H67A | H67B | 120.0° | 119.9° |
| H5 | C5 | C8 | H8 | 54.8° | 54.1° |
| H5 | C5 | C8 | H8A | 174.7° | 174.1° |
| H5A | C5 | C8 | H8 | 65.2° | 66.5° |
| H5A | C5 | C8 | H8A | 54.8° | 53.5° |
| H12 | C12 | C15 | H15 | 66.0° | 66.5° |
| H12 | C12 | C15 | H15A | 54.0° | 53.9° |
| H12A | C12 | C15 | H15 | 54.0° | 53.4° |
| H12A | C12 | C15 | H15A | 174.0° | 173.9° |
| H18 | C18 | H18A | H18B | 120.0° | 120.0° |
| H23 | C23 | C25 | H25 | 0.4° | 0.0° |
| H28 | C28 | C30 | H30 | 0.2° | 0.2° |
| H32 | C32 | C34 | H34 | 174.7° | 175.4° |
| H32 | C32 | C34 | H34A | 54.7° | 64.5° |
| H34 | C34 | C37 | H37 | 69.0° | 66.3° |
| H34A | C34 | C37 | H37 | 171.0° | 173.6° |
| H37 | C37 | C39 | H39 | 28.7° | 0.0° |
| H37 | C37 | C39 | H39A | 148.7° | 121.4° |
| H37 | C37 | C48 | H48 | 123.4° | 145.6° |
| H37 | C37 | C48 | H48A | 3.4° | 23.1° |
| H39 | C39 | C42 | H42 | 40.8° | 23.0° |
| H39 | C39 | C42 | H42A | 79.3° | 145.6° |
| H39A | C39 | C42 | H42 | 160.7° | 98.4° |
| H39A | C39 | C42 | H42A | 40.7° | 24.2° |
| H42 | C42 | C45 | H45 | 38.2° | 38.3° |
| H42 | C42 | C45 | H45A | 158.2° | 85.0° |
| H42A | C42 | C45 | H45 | 81.8° | 160.9° |
| H42A | C42 | C45 | H45A | 38.2° | 37.6° |
| H45 | C45 | C48 | H48 | 99.2° | 161.0° |
| H45 | C45 | C48 | H48A | 20.8° | 38.4° |
| H45A | C45 | C48 | H48 | 20.9° | 37.5° |
| H45A | C45 | C48 | H48A | 140.8° | 85.1° |
| H60 | C60 | C62 | H62 | 0.2° | 0.0° |
| H67 | C67 | H67A | H67B | 120.0° | 120.1° |
