30B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.54Å | 1.53Å | |
| C1 | C5 | sing | 1.54Å | 1.54Å | |
| C2 | C3 | sing | 1.54Å | 1.54Å | |
| C2 | C9 | sing | 1.50Å | 1.54Å | |
| C3 | C4 | sing | 1.54Å | 1.52Å | |
| C3 | C6 | sing | 1.50Å | 1.53Å | |
| C4 | C5 | sing | 1.54Å | 1.55Å | |
| C5 | O23 | sing | 1.43Å | 1.42Å | |
| C6 | O7 | doub | 1.21Å | 1.21Å | |
| C6 | N8 | sing | 1.35Å | 1.33Å | |
| N8 | C16 | sing | 1.47Å | 1.46Å | |
| C9 | O10 | doub | 1.21Å | 1.21Å | |
| C9 | N13 | sing | 1.38Å | 1.33Å | |
| C11 | C16 | sing | 1.53Å | 1.55Å | |
| C11 | C17 | sing | 1.53Å | 1.53Å | |
| C11 | C18 | sing | 1.50Å | 1.54Å | |
| C12 | C16 | sing | 1.51Å | 1.53Å | |
| C12 | N45 | sing | 1.35Å | 1.34Å | |
| C12 | O46 | doub | 1.21Å | 1.21Å | |
| N13 | C14 | sing | 1.48Å | 1.47Å | |
| N13 | C15 | sing | 1.47Å | 1.47Å | |
| C14 | C19 | sing | 1.53Å | 1.55Å | |
| C16 | C17 | sing | 1.53Å | 1.51Å | |
| C18 | C22 | doub | 1.31Å | 1.36Å | |
| C19 | C20 | sing | 1.53Å | 1.55Å | |
| C20 | C21 | sing | 1.53Å | 1.53Å | |
| C21 | C22 | sing | 1.51Å | 1.53Å | |
| O23 | C30 | sing | 1.36Å | 1.39Å | |
| C24 | C25 | doub | 1.40Å | 1.41Å | Aromatic |
| C24 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | O42 | sing | 1.36Å | 1.43Å | |
| C25 | C26 | sing | 1.36Å | 1.38Å | Aromatic |
| C26 | C27 | doub | 1.40Å | 1.40Å | Aromatic |
| C27 | C28 | sing | 1.42Å | 1.39Å | Aromatic |
| C27 | C30 | sing | 1.41Å | 1.40Å | Aromatic |
| C28 | C29 | doub | 1.40Å | 1.39Å | Aromatic |
| C28 | N33 | sing | 1.34Å | 1.35Å | Aromatic |
| C29 | C44 | sing | 1.51Å | 1.53Å | |
| C30 | C31 | doub | 1.37Å | 1.37Å | Aromatic |
| C31 | C32 | sing | 1.40Å | 1.39Å | Aromatic |
| C32 | N33 | doub | 1.32Å | 1.34Å | Aromatic |
| C32 | C34 | sing | 1.48Å | 1.48Å | Aromatic |
| C34 | S35 | sing | 1.76Å | 1.76Å | Aromatic |
| C34 | N38 | doub | 1.30Å | 1.31Å | Aromatic |
| S35 | C36 | sing | 1.76Å | 1.78Å | Aromatic |
| C36 | C37 | doub | 1.34Å | 1.39Å | Aromatic |
| C37 | N38 | sing | 1.31Å | 1.37Å | Aromatic |
| C37 | C39 | sing | 1.51Å | 1.50Å | |
| C39 | C40 | sing | 1.53Å | 1.53Å | |
| C39 | C41 | sing | 1.53Å | 1.56Å | |
| O42 | C43 | sing | 1.43Å | 1.44Å | |
| N45 | S47 | sing | 1.66Å | 1.53Å | |
| S47 | C48 | sing | 1.81Å | 1.67Å | |
| S47 | O49 | doub | 1.42Å | 1.41Å | |
| S47 | O50 | doub | 1.42Å | 1.44Å | |
| C48 | C51 | sing | 1.53Å | 1.52Å | |
| C48 | C52 | sing | 1.53Å | 1.52Å | |
| C51 | C52 | sing | 1.53Å | 1.53Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| N8 | HN8 | sing | 0.97Å | 1.00Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C15 | H15B | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C31 | H31 | sing | 1.08Å | 1.08Å | |
| C36 | H36 | sing | 1.08Å | 1.08Å | |
| C39 | H39 | sing | 1.09Å | 1.10Å | |
| C40 | H40 | sing | 1.09Å | 1.10Å | |
| C40 | H40A | sing | 1.09Å | 1.10Å | |
| C40 | H40B | sing | 1.09Å | 1.10Å | |
| C41 | H41 | sing | 1.09Å | 1.10Å | |
| C41 | H41A | sing | 1.09Å | 1.10Å | |
| C41 | H41B | sing | 1.09Å | 1.10Å | |
| C43 | H43 | sing | 1.09Å | 1.10Å | |
| C43 | H43A | sing | 1.09Å | 1.10Å | |
| C43 | H43B | sing | 1.09Å | 1.10Å | |
| C44 | H44 | sing | 1.09Å | 1.10Å | |
| C44 | H44A | sing | 1.09Å | 1.10Å | |
| C44 | H44B | sing | 1.09Å | 1.10Å | |
| N45 | HN45 | sing | 0.97Å | 1.00Å | |
| C48 | H48 | sing | 1.09Å | 1.10Å | |
| C51 | H51 | sing | 1.09Å | 1.10Å | |
| C51 | H51A | sing | 1.09Å | 1.10Å | |
| C52 | H52 | sing | 1.09Å | 1.10Å | |
| C52 | H52A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C5 | 103.6° | 106.2° |
| C1 | C2 | C3 | 101.3° | 107.0° |
| C1 | C2 | C9 | 117.1° | 111.3° |
| C2 | C1 | H1 | 111.5° | 110.1° |
| C2 | C1 | H1A | 111.5° | 110.1° |
| C1 | C2 | H2 | 111.3° | 109.2° |
| C1 | C5 | C4 | 109.1° | 109.0° |
| C1 | C5 | O23 | 106.1° | 109.6° |
| C5 | C1 | H1 | 111.5° | 110.1° |
| C5 | C1 | H1A | 111.5° | 110.1° |
| C1 | C5 | H5 | 111.9° | 109.6° |
| C3 | C2 | C9 | 112.8° | 109.9° |
| C2 | C3 | C4 | 103.8° | 107.0° |
| C2 | C3 | C6 | 113.0° | 109.9° |
| C3 | C2 | H2 | 115.7° | 109.3° |
| C2 | C3 | H3 | 115.3° | 109.1° |
| C2 | C9 | O10 | 120.3° | 121.3° |
| C2 | C9 | N13 | 118.9° | 117.4° |
| C9 | C2 | H2 | 99.4° | 110.1° |
| C4 | C3 | C6 | 119.7° | 111.7° |
| C3 | C4 | C5 | 100.0° | 106.1° |
| C4 | C3 | H3 | 107.8° | 108.9° |
| C3 | C4 | H4 | 112.8° | 110.1° |
| C3 | C4 | H4A | 112.8° | 110.1° |
| C3 | C6 | O7 | 122.1° | 119.7° |
| C3 | C6 | N8 | 112.7° | 120.6° |
| C6 | C3 | H3 | 97.5° | 110.2° |
| C4 | C5 | O23 | 109.3° | 109.6° |
| C5 | C4 | H4 | 112.8° | 110.1° |
| C5 | C4 | H4A | 112.8° | 110.2° |
| C4 | C5 | H5 | 108.8° | 109.6° |
| C5 | O23 | C30 | 124.5° | 117.0° |
| O23 | C5 | H5 | 111.7° | 109.4° |
| O7 | C6 | N8 | 125.2° | 119.7° |
| C6 | N8 | C16 | 131.0° | 118.1° |
| C6 | N8 | HN8 | 114.5° | 120.9° |
| N8 | C16 | C11 | 101.6° | 115.6° |
| N8 | C16 | C12 | 125.1° | 115.5° |
| N8 | C16 | C17 | 120.9° | 119.0° |
| C16 | N8 | HN8 | 114.5° | 120.9° |
| O10 | C9 | N13 | 120.7° | 121.3° |
| C9 | N13 | C14 | 121.4° | 114.4° |
| C9 | N13 | C15 | 123.3° | 122.8° |
| C16 | C11 | C17 | 58.4° | 59.8° |
| C16 | C11 | C18 | 117.3° | 117.1° |
| C11 | C16 | C12 | 120.2° | 117.4° |
| C11 | C16 | C17 | 60.1° | 60.1° |
| C16 | C11 | H11 | 136.2° | 117.1° |
| C17 | C11 | C18 | 118.5° | 118.9° |
| C11 | C17 | C16 | 61.5° | 60.1° |
| C17 | C11 | H11 | 135.2° | 117.1° |
| C11 | C17 | H17 | 130.0° | 117.5° |
| C11 | C17 | H17A | 130.1° | 117.5° |
| C11 | C18 | C22 | 126.8° | 119.3° |
| C18 | C11 | H11 | 92.5° | 115.5° |
| C11 | C18 | H18 | 116.6° | 120.6° |
| C16 | C12 | N45 | 117.9° | 120.0° |
| C16 | C12 | O46 | 118.9° | 120.0° |
| C12 | C16 | C17 | 110.7° | 117.8° |
| N45 | C12 | O46 | 122.9° | 120.0° |
| C12 | N45 | S47 | 123.8° | 120.0° |
| C12 | N45 | HN45 | 118.1° | 120.0° |
| C14 | N13 | C15 | 115.4° | 122.8° |
| N13 | C14 | C19 | 107.7° | 108.2° |
| N13 | C14 | H14 | 110.1° | 109.7° |
| N13 | C14 | H14A | 110.1° | 109.7° |
| N13 | C15 | H15 | 109.5° | 109.5° |
| N13 | C15 | H15A | 109.5° | 109.4° |
| N13 | C15 | H15B | 109.5° | 109.5° |
| C14 | C19 | C20 | 119.2° | 109.8° |
| C19 | C14 | H14 | 110.0° | 109.7° |
| C19 | C14 | H14A | 110.0° | 109.7° |
| C14 | C19 | H19 | 106.3° | 109.4° |
| C14 | C19 | H19A | 106.4° | 109.4° |
| C16 | C17 | H17 | 130.1° | 117.5° |
| C16 | C17 | H17A | 130.1° | 117.5° |
| C18 | C22 | C21 | 125.9° | 119.7° |
| C22 | C18 | H18 | 116.6° | 120.1° |
| C18 | C22 | H22 | 117.1° | 120.0° |
| C19 | C20 | C21 | 113.0° | 109.8° |
| C20 | C19 | H19 | 106.4° | 109.4° |
| C20 | C19 | H19A | 106.4° | 109.4° |
| C19 | C20 | H20 | 108.3° | 109.4° |
| C19 | C20 | H20A | 108.3° | 109.4° |
| C20 | C21 | C22 | 113.4° | 109.9° |
| C21 | C20 | H20 | 108.3° | 109.4° |
| C21 | C20 | H20A | 108.3° | 109.4° |
| C20 | C21 | H21 | 108.2° | 109.4° |
| C20 | C21 | H21A | 108.2° | 109.4° |
| C22 | C21 | H21 | 108.2° | 109.4° |
| C22 | C21 | H21A | 108.2° | 109.4° |
| C21 | C22 | H22 | 117.1° | 120.2° |
| O23 | C30 | C27 | 118.7° | 120.8° |
| O23 | C30 | C31 | 122.1° | 120.9° |
| C25 | C24 | C29 | 121.3° | 120.8° |
| C25 | C24 | O42 | 119.2° | 119.6° |
| C24 | C25 | C26 | 119.1° | 120.8° |
| C24 | C25 | H25 | 120.4° | 119.6° |
| C29 | C24 | O42 | 119.5° | 119.6° |
| C24 | C29 | C28 | 118.9° | 119.6° |
| C24 | C29 | C44 | 122.5° | 120.2° |
| C24 | O42 | C43 | 119.3° | 117.0° |
| C25 | C26 | C27 | 119.7° | 119.9° |
| C26 | C25 | H25 | 120.5° | 119.6° |
| C25 | C26 | H26 | 120.2° | 120.1° |
| C26 | C27 | C28 | 120.9° | 119.8° |
| C26 | C27 | C30 | 119.6° | 121.1° |
| C27 | C26 | H26 | 120.2° | 120.1° |
| C28 | C27 | C30 | 119.5° | 119.1° |
| C27 | C28 | C29 | 120.0° | 119.1° |
| C27 | C28 | N33 | 120.6° | 120.0° |
| C27 | C30 | C31 | 119.3° | 118.2° |
| C29 | C28 | N33 | 119.4° | 120.9° |
| C28 | C29 | C44 | 118.6° | 120.2° |
| C28 | N33 | C32 | 119.7° | 121.4° |
| C29 | C44 | H44 | 109.5° | 109.5° |
| C29 | C44 | H44A | 109.5° | 109.5° |
| C29 | C44 | H44B | 109.5° | 109.4° |
| C30 | C31 | C32 | 118.8° | 119.8° |
| C30 | C31 | H31 | 120.6° | 120.1° |
| C31 | C32 | N33 | 122.2° | 121.5° |
| C31 | C32 | C34 | 117.9° | 119.2° |
| C32 | C31 | H31 | 120.6° | 120.1° |
| N33 | C32 | C34 | 119.9° | 119.3° |
| C32 | C34 | S35 | 116.9° | 125.5° |
| C32 | C34 | N38 | 133.5° | 125.5° |
| S35 | C34 | N38 | 109.6° | 109.1° |
| C34 | S35 | C36 | 93.0° | 89.8° |
| C34 | N38 | C37 | 115.2° | 117.1° |
| S35 | C36 | C37 | 104.4° | 108.2° |
| S35 | C36 | H36 | 127.8° | 125.9° |
| C36 | C37 | N38 | 117.6° | 115.8° |
| C36 | C37 | C39 | 113.9° | 122.1° |
| C37 | C36 | H36 | 127.8° | 125.9° |
| N38 | C37 | C39 | 128.4° | 122.1° |
| C37 | C39 | C40 | 109.6° | 109.5° |
| C37 | C39 | C41 | 115.3° | 109.5° |
| C37 | C39 | H39 | 107.1° | 109.4° |
| C40 | C39 | C41 | 114.4° | 109.5° |
| C40 | C39 | H39 | 108.2° | 109.5° |
| C39 | C40 | H40 | 109.5° | 109.5° |
| C39 | C40 | H40A | 109.5° | 109.5° |
| C39 | C40 | H40B | 109.5° | 109.5° |
| C41 | C39 | H39 | 101.4° | 109.5° |
| C39 | C41 | H41 | 109.5° | 109.4° |
| C39 | C41 | H41A | 109.5° | 109.5° |
| C39 | C41 | H41B | 109.5° | 109.4° |
| O42 | C43 | H43 | 109.5° | 109.5° |
| O42 | C43 | H43A | 109.5° | 109.5° |
| O42 | C43 | H43B | 109.5° | 109.4° |
| N45 | S47 | C48 | 106.5° | 104.5° |
| N45 | S47 | O49 | 112.2° | 104.3° |
| N45 | S47 | O50 | 110.3° | 104.3° |
| S47 | N45 | HN45 | 118.1° | 120.0° |
| C48 | S47 | O49 | 107.9° | 110.6° |
| C48 | S47 | O50 | 113.7° | 110.5° |
| S47 | C48 | C51 | 108.1° | 117.5° |
| S47 | C48 | C52 | 109.7° | 117.5° |
| S47 | C48 | H48 | 102.4° | 115.6° |
| O49 | S47 | O50 | 106.2° | 121.0° |
| C51 | C48 | C52 | 60.6° | 60.0° |
| C48 | C51 | C52 | 59.8° | 60.0° |
| C51 | C48 | H48 | 136.1° | 117.5° |
| C48 | C51 | H51 | 131.0° | 117.5° |
| C48 | C51 | H51A | 131.0° | 117.5° |
| C48 | C52 | C51 | 59.6° | 60.0° |
| C52 | C48 | H48 | 134.8° | 117.5° |
| C48 | C52 | H52 | 131.1° | 117.6° |
| C48 | C52 | H52A | 131.1° | 117.5° |
| C52 | C51 | H51 | 131.0° | 117.5° |
| C52 | C51 | H51A | 131.0° | 117.5° |
| C51 | C52 | H52 | 131.1° | 117.5° |
| C51 | C52 | H52A | 131.1° | 117.5° |
| H1 | C1 | H1A | 107.4° | 110.1° |
| H4 | C4 | H4A | 105.9° | 110.2° |
| H14 | C14 | H14A | 108.9° | 109.8° |
| H15 | C15 | H15A | 109.4° | 109.5° |
| H15 | C15 | H15B | 109.5° | 109.5° |
| H15A | C15 | H15B | 109.5° | 109.5° |
| H17 | C17 | H17A | 83.0° | 115.5° |
| H19 | C19 | H19A | 112.4° | 109.3° |
| H20 | C20 | H20A | 110.6° | 109.4° |
| H21 | C21 | H21A | 110.7° | 109.4° |
| H40 | C40 | H40A | 109.4° | 109.4° |
| H40 | C40 | H40B | 109.5° | 109.5° |
| H40A | C40 | H40B | 109.5° | 109.5° |
| H41 | C41 | H41A | 109.4° | 109.5° |
| H41 | C41 | H41B | 109.5° | 109.5° |
| H41A | C41 | H41B | 109.4° | 109.5° |
| H43 | C43 | H43A | 109.5° | 109.5° |
| H43 | C43 | H43B | 109.4° | 109.5° |
| H43A | C43 | H43B | 109.5° | 109.5° |
| H44 | C44 | H44A | 109.4° | 109.5° |
| H44 | C44 | H44B | 109.5° | 109.5° |
| H44A | C44 | H44B | 109.5° | 109.5° |
| H51 | C51 | H51A | 81.7° | 115.5° |
| H52 | C52 | H52A | 81.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C5 | H1 | 120.0° | 119.2° |
| C2 | C1 | C5 | H1A | 120.0° | 119.2° |
| C1 | C2 | C3 | C9 | 126.0° | 121.0° |
| C1 | C2 | C3 | H2 | 120.4° | 118.1° |
| C1 | C2 | C9 | H2 | 119.8° | 121.2° |
| C1 | C2 | C3 | C4 | 47.8° | 22.5° |
| C1 | C2 | C3 | C6 | 179.1° | 143.9° |
| C2 | C1 | C5 | C4 | 8.0° | 6.1° |
| C2 | C1 | C5 | O23 | 125.6° | 126.1° |
| C1 | C2 | C9 | O10 | 85.4° | 50.4° |
| C1 | C2 | C9 | N13 | 97.1° | 129.6° |
| C2 | C1 | H1 | H1A | 122.4° | 121.6° |
| C1 | C2 | C3 | H3 | 69.9° | 95.1° |
| C2 | C1 | C5 | H5 | 112.4° | 113.9° |
| C5 | C1 | C2 | C3 | 33.0° | 17.5° |
| C5 | C1 | C2 | C9 | 156.1° | 137.6° |
| C1 | C5 | C4 | C3 | 20.5° | 7.6° |
| C1 | C5 | C4 | O23 | 115.6° | 119.9° |
| C1 | C5 | C4 | H5 | 122.3° | 120.0° |
| C1 | C5 | O23 | H5 | 122.1° | 120.2° |
| C1 | C5 | O23 | C30 | 148.8° | 155.9° |
| C5 | C1 | H1 | H1A | 122.3° | 121.6° |
| C5 | C1 | C2 | H2 | 90.6° | 100.6° |
| C1 | C5 | C4 | H4 | 99.5° | 111.5° |
| C1 | C5 | C4 | H4A | 140.5° | 126.7° |
| C3 | C2 | C9 | H2 | 123.1° | 120.4° |
| C2 | C3 | C4 | C6 | 127.2° | 120.3° |
| C2 | C3 | C4 | H3 | 122.8° | 117.8° |
| C2 | C3 | C6 | H3 | 121.6° | 120.3° |
| C2 | C3 | C4 | C5 | 41.4° | 18.4° |
| C2 | C3 | C6 | O7 | 47.0° | 38.0° |
| C2 | C3 | C6 | N8 | 132.4° | 142.0° |
| C3 | C2 | C9 | O10 | 31.7° | 68.0° |
| C3 | C2 | C9 | N13 | 145.8° | 112.0° |
| C3 | C2 | C1 | H1 | 87.0° | 101.7° |
| C3 | C2 | C1 | H1A | 153.0° | 136.7° |
| C2 | C3 | C4 | H4 | 78.6° | 100.7° |
| C2 | C3 | C4 | H4A | 161.4° | 137.6° |
| C9 | C2 | C3 | C4 | 173.9° | 143.5° |
| C9 | C2 | C3 | C6 | 54.9° | 95.1° |
| C2 | C9 | O10 | N13 | 177.4° | 180.0° |
| C2 | C9 | N13 | C14 | 177.7° | 170.9° |
| C2 | C9 | N13 | C15 | 1.8° | 9.0° |
| C9 | C2 | C1 | H1 | 36.1° | 18.5° |
| C9 | C2 | C1 | H1A | 83.9° | 103.2° |
| C9 | C2 | C3 | H3 | 56.1° | 25.9° |
| C4 | C3 | C6 | H3 | 115.6° | 121.2° |
| C3 | C4 | C5 | H4 | 120.0° | 119.1° |
| C3 | C4 | C5 | H4A | 120.0° | 119.1° |
| C3 | C4 | C5 | O23 | 95.1° | 112.3° |
| C4 | C3 | C6 | O7 | 75.8° | 80.6° |
| C4 | C3 | C6 | N8 | 104.8° | 99.4° |
| C4 | C3 | C2 | H2 | 72.6° | 95.6° |
| C3 | C4 | H4 | H4A | 123.8° | 121.6° |
| C3 | C4 | C5 | H5 | 142.8° | 127.6° |
| C6 | C3 | C4 | C5 | 168.6° | 138.7° |
| C3 | C6 | O7 | N8 | 179.4° | 180.0° |
| C3 | C6 | N8 | C16 | 173.2° | 150.9° |
| C6 | C3 | C2 | H2 | 58.6° | 25.8° |
| C6 | C3 | C4 | H4 | 48.6° | 19.6° |
| C6 | C3 | C4 | H4A | 71.4° | 102.1° |
| C3 | C6 | N8 | HN8 | 6.8° | 29.1° |
| C4 | C5 | O23 | H5 | 120.4° | 120.2° |
| C4 | C5 | O23 | C30 | 93.8° | 84.5° |
| C4 | C5 | C1 | H1 | 112.0° | 113.1° |
| C4 | C5 | C1 | H1A | 128.0° | 125.3° |
| C5 | C4 | C3 | H3 | 81.4° | 99.3° |
| C5 | C4 | H4 | H4A | 123.8° | 121.7° |
| C5 | O23 | C30 | C27 | 160.6° | 174.3° |
| C5 | O23 | C30 | C31 | 19.1° | 5.7° |
| O23 | C5 | C1 | H1 | 5.6° | 6.9° |
| O23 | C5 | C1 | H1A | 114.4° | 114.8° |
| O23 | C5 | C4 | H4 | 144.9° | 128.5° |
| O23 | C5 | C4 | H4A | 25.0° | 6.8° |
| O7 | C6 | N8 | C16 | 6.2° | 29.0° |
| O7 | C6 | C3 | H3 | 168.6° | 158.3° |
| O7 | C6 | N8 | HN8 | 173.8° | 151.0° |
| C6 | N8 | C16 | HN8 | 180.0° | 180.0° |
| C6 | N8 | C16 | C11 | 93.4° | 135.1° |
| C6 | N8 | C16 | C12 | 47.2° | 7.5° |
| C6 | N8 | C16 | C17 | 155.4° | 156.4° |
| N8 | C6 | C3 | H3 | 10.8° | 21.7° |
| N8 | C16 | C11 | C12 | 143.0° | 141.9° |
| N8 | C16 | C11 | C17 | 119.1° | 110.1° |
| N8 | C16 | C11 | C18 | 132.6° | 140.6° |
| N8 | C16 | C12 | C17 | 159.4° | 149.2° |
| N8 | C16 | C12 | N45 | 24.5° | 68.8° |
| N8 | C16 | C12 | O46 | 160.6° | 111.1° |
| N8 | C16 | C11 | H11 | 5.1° | 3.0° |
| N8 | C16 | C17 | H17 | 154.2° | 147.9° |
| N8 | C16 | C17 | H17A | 34.2° | 2.9° |
| O10 | C9 | N13 | C14 | 0.3° | 9.1° |
| O10 | C9 | N13 | C15 | 179.3° | 171.0° |
| O10 | C9 | C2 | H2 | 154.8° | 171.6° |
| C9 | N13 | C14 | C15 | 179.6° | 179.9° |
| C9 | N13 | C14 | C19 | 107.0° | 144.7° |
| N13 | C9 | C2 | H2 | 22.7° | 8.4° |
| C9 | N13 | C14 | H14 | 133.0° | 95.7° |
| C9 | N13 | C14 | H14A | 13.0° | 25.0° |
| C9 | N13 | C15 | H15 | 180.0° | 34.9° |
| C9 | N13 | C15 | H15A | 60.0° | 154.9° |
| C9 | N13 | C15 | H15B | 60.0° | 85.1° |
| C16 | C11 | C17 | C18 | 106.2° | 106.3° |
| C16 | C11 | C17 | H11 | 125.7° | 107.1° |
| C16 | C11 | C18 | H11 | 146.7° | 144.1° |
| C11 | C16 | C12 | C17 | 66.6° | 68.8° |
| C11 | C16 | C12 | N45 | 158.5° | 149.2° |
| C11 | C16 | C12 | O46 | 26.6° | 30.8° |
| C16 | C11 | C18 | C22 | 123.3° | 70.2° |
| C11 | C16 | N8 | HN8 | 86.6° | 44.9° |
| C16 | C11 | C17 | H17 | 120.0° | 107.6° |
| C16 | C11 | C17 | H17A | 120.0° | 107.5° |
| C16 | C11 | C18 | H18 | 56.7° | 109.9° |
| C17 | C11 | C18 | H11 | 146.3° | 147.1° |
| C17 | C11 | C18 | C22 | 169.6° | 138.9° |
| C11 | C17 | H17 | H17A | 138.1° | 145.6° |
| C17 | C11 | C18 | H18 | 10.4° | 41.1° |
| C18 | C11 | C16 | C12 | 10.4° | 1.3° |
| C11 | C18 | C22 | H18 | 180.0° | 180.0° |
| C11 | C18 | C22 | C21 | 2.1° | 0.4° |
| C18 | C11 | C17 | H17 | 13.8° | 1.2° |
| C18 | C11 | C17 | H17A | 133.7° | 146.1° |
| C11 | C18 | C22 | H22 | 177.9° | 179.3° |
| C16 | C12 | N45 | O46 | 174.6° | 180.0° |
| C16 | C12 | N45 | S47 | 177.4° | 174.8° |
| C12 | C16 | N8 | HN8 | 132.8° | 172.5° |
| C12 | C16 | C11 | H11 | 137.9° | 144.9° |
| C12 | C16 | C17 | H17 | 6.2° | 0.2° |
| C12 | C16 | C17 | H17A | 126.2° | 145.2° |
| C16 | C12 | N45 | HN45 | 2.6° | 5.1° |
| N45 | C12 | C16 | C17 | 134.9° | 80.4° |
| C12 | N45 | S47 | HN45 | 180.0° | 180.0° |
| C12 | N45 | S47 | C48 | 174.1° | 65.0° |
| C12 | N45 | S47 | O49 | 56.2° | 178.9° |
| C12 | N45 | S47 | O50 | 62.1° | 51.1° |
| O46 | C12 | C16 | C17 | 40.0° | 99.6° |
| O46 | C12 | N45 | S47 | 2.8° | 5.2° |
| O46 | C12 | N45 | HN45 | 177.2° | 174.8° |
| N13 | C14 | C19 | H14 | 120.0° | 119.7° |
| N13 | C14 | C19 | H14A | 120.0° | 119.7° |
| N13 | C14 | C19 | C20 | 61.8° | 92.9° |
| N13 | C14 | H14 | H14A | 120.7° | 120.7° |
| C14 | N13 | C15 | H15 | 0.4° | 145.2° |
| C14 | N13 | C15 | H15A | 119.5° | 25.2° |
| C14 | N13 | C15 | H15B | 120.5° | 94.8° |
| N13 | C14 | C19 | H19 | 58.2° | 27.2° |
| N13 | C14 | C19 | H19A | 178.2° | 147.0° |
| C15 | N13 | C14 | C19 | 72.6° | 35.2° |
| C15 | N13 | C14 | H14 | 47.4° | 84.4° |
| C15 | N13 | C14 | H14A | 167.4° | 154.9° |
| N13 | C15 | H15 | H15A | 120.0° | 120.0° |
| N13 | C15 | H15 | H15B | 120.0° | 120.0° |
| N13 | C15 | H15A | H15B | 120.0° | 120.0° |
| C14 | C19 | C20 | H19 | 120.0° | 120.1° |
| C14 | C19 | C20 | H19A | 120.0° | 120.1° |
| C14 | C19 | C20 | C21 | 68.9° | 85.3° |
| C19 | C14 | H14 | H14A | 120.7° | 120.7° |
| C14 | C19 | H19 | H19A | 116.0° | 119.8° |
| C14 | C19 | C20 | H20 | 51.1° | 154.6° |
| C14 | C19 | C20 | H20A | 171.1° | 34.8° |
| C17 | C16 | N8 | HN8 | 24.7° | 23.6° |
| C16 | C17 | H17 | H17A | 138.1° | 145.7° |
| C18 | C22 | C21 | C20 | 100.5° | 141.7° |
| C18 | C22 | C21 | H22 | 180.0° | 179.7° |
| C22 | C18 | C11 | H11 | 23.4° | 74.0° |
| C18 | C22 | C21 | H21 | 139.5° | 21.5° |
| C18 | C22 | C21 | H21A | 19.5° | 98.3° |
| C19 | C20 | C21 | H20 | 120.0° | 120.1° |
| C19 | C20 | C21 | H20A | 120.0° | 120.1° |
| C19 | C20 | C21 | C22 | 168.1° | 128.2° |
| C20 | C19 | C14 | H14 | 178.2° | 147.4° |
| C20 | C19 | C14 | H14A | 58.2° | 26.8° |
| C20 | C19 | H19 | H19A | 116.0° | 119.9° |
| C19 | C20 | H20 | H20A | 118.6° | 119.9° |
| C19 | C20 | C21 | H21 | 48.1° | 111.6° |
| C19 | C20 | C21 | H21A | 71.8° | 8.2° |
| C20 | C21 | C22 | H21 | 120.0° | 120.2° |
| C20 | C21 | C22 | H21A | 120.0° | 120.1° |
| C21 | C20 | C19 | H19 | 171.1° | 34.8° |
| C21 | C20 | C19 | H19A | 51.1° | 154.6° |
| C21 | C20 | H20 | H20A | 118.5° | 119.8° |
| C20 | C21 | H21 | H21A | 118.4° | 119.8° |
| C20 | C21 | C22 | H22 | 79.5° | 38.0° |
| C21 | C22 | C18 | H18 | 177.9° | 179.6° |
| C22 | C21 | C20 | H20 | 71.9° | 8.1° |
| C22 | C21 | C20 | H20A | 48.1° | 111.7° |
| C22 | C21 | H21 | H21A | 118.4° | 119.8° |
| O23 | C30 | C27 | C26 | 0.1° | 0.0° |
| O23 | C30 | C27 | C28 | 179.9° | 180.0° |
| O23 | C30 | C27 | C31 | 179.7° | 180.0° |
| O23 | C30 | C31 | C32 | 179.0° | 180.0° |
| C30 | O23 | C5 | H5 | 26.7° | 35.7° |
| O23 | C30 | C31 | H31 | 0.9° | 0.0° |
| C25 | C24 | C29 | O42 | 178.9° | 179.6° |
| C24 | C25 | C26 | H25 | 180.0° | 179.9° |
| C24 | C25 | C26 | C27 | 1.1° | 0.1° |
| C25 | C24 | C29 | C28 | 1.7° | 0.1° |
| C25 | C24 | C29 | C44 | 179.9° | 180.0° |
| C25 | C24 | O42 | C43 | 20.5° | 0.1° |
| C24 | C25 | C26 | H26 | 178.9° | 179.9° |
| C29 | C24 | C25 | C26 | 0.2° | 0.1° |
| C24 | C29 | C28 | C27 | 1.8° | 0.0° |
| C24 | C29 | C28 | C44 | 178.5° | 180.0° |
| C24 | C29 | C28 | N33 | 177.9° | 179.9° |
| C29 | C24 | O42 | C43 | 160.6° | 179.7° |
| C29 | C24 | C25 | H25 | 179.8° | 180.0° |
| C24 | C29 | C44 | H44 | 89.2° | 89.9° |
| C24 | C29 | C44 | H44A | 150.8° | 150.0° |
| C24 | C29 | C44 | H44B | 30.8° | 30.1° |
| O42 | C24 | C25 | C26 | 179.1° | 179.8° |
| O42 | C24 | C29 | C28 | 179.5° | 179.7° |
| O42 | C24 | C29 | C44 | 1.0° | 0.3° |
| O42 | C24 | C25 | H25 | 0.9° | 0.4° |
| C24 | O42 | C43 | H43 | 180.0° | 180.0° |
| C24 | O42 | C43 | H43A | 60.0° | 60.0° |
| C24 | O42 | C43 | H43B | 60.0° | 59.9° |
| C25 | C26 | C27 | H26 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 1.0° | 0.0° |
| C25 | C26 | C27 | C30 | 179.2° | 180.0° |
| C26 | C27 | C28 | C30 | 179.8° | 179.9° |
| C26 | C27 | C28 | C29 | 0.4° | 0.0° |
| C26 | C27 | C28 | N33 | 179.3° | 179.9° |
| C26 | C27 | C30 | C31 | 179.8° | 180.0° |
| C27 | C26 | C25 | H25 | 178.9° | 180.0° |
| C27 | C28 | C29 | N33 | 179.7° | 179.9° |
| C27 | C28 | C29 | C44 | 179.7° | 180.0° |
| C28 | C27 | C30 | C31 | 0.4° | 0.0° |
| C27 | C28 | N33 | C32 | 0.3° | 0.1° |
| C28 | C27 | C26 | H26 | 179.0° | 180.0° |
| C30 | C27 | C28 | C29 | 179.4° | 179.9° |
| C30 | C27 | C28 | N33 | 0.9° | 0.0° |
| C27 | C30 | C31 | C32 | 0.7° | 0.1° |
| C30 | C27 | C26 | H26 | 0.8° | 0.1° |
| C27 | C30 | C31 | H31 | 179.4° | 180.0° |
| C29 | C28 | N33 | C32 | 180.0° | 180.0° |
| C28 | C29 | C44 | H44 | 89.3° | 90.0° |
| C28 | C29 | C44 | H44A | 30.7° | 30.0° |
| C28 | C29 | C44 | H44B | 150.7° | 150.0° |
| N33 | C28 | C29 | C44 | 0.6° | 0.1° |
| C28 | N33 | C32 | C31 | 0.9° | 0.1° |
| C28 | N33 | C32 | C34 | 179.7° | 179.9° |
| C29 | C44 | H44 | H44A | 120.0° | 120.0° |
| C29 | C44 | H44 | H44B | 120.0° | 120.0° |
| C29 | C44 | H44A | H44B | 120.0° | 119.9° |
| C30 | C31 | C32 | H31 | 180.0° | 179.9° |
| C30 | C31 | C32 | N33 | 1.4° | 0.0° |
| C30 | C31 | C32 | C34 | 179.2° | 180.0° |
| C31 | C32 | N33 | C34 | 179.4° | 180.0° |
| C31 | C32 | C34 | S35 | 175.5° | 0.0° |
| C31 | C32 | C34 | N38 | 7.1° | 179.7° |
| N33 | C32 | C34 | S35 | 3.9° | 180.0° |
| N33 | C32 | C34 | N38 | 173.5° | 0.3° |
| N33 | C32 | C31 | H31 | 178.7° | 179.9° |
| C32 | C34 | S35 | N38 | 178.0° | 179.7° |
| C32 | C34 | S35 | C36 | 179.6° | 180.0° |
| C32 | C34 | N38 | C37 | 178.6° | 179.8° |
| C34 | C32 | C31 | H31 | 0.7° | 0.0° |
| C34 | S35 | C36 | C37 | 2.9° | 0.0° |
| S35 | C34 | N38 | C37 | 1.0° | 0.5° |
| C34 | S35 | C36 | H36 | 177.1° | 180.0° |
| N38 | C34 | S35 | C36 | 2.3° | 0.3° |
| C34 | N38 | C37 | C36 | 1.5° | 0.5° |
| C34 | N38 | C37 | C39 | 177.3° | 179.8° |
| S35 | C36 | C37 | H36 | 180.0° | 180.0° |
| S35 | C36 | C37 | N38 | 3.0° | 0.3° |
| S35 | C36 | C37 | C39 | 179.5° | 180.0° |
| C36 | C37 | N38 | C39 | 175.9° | 179.7° |
| C36 | C37 | C39 | C40 | 152.7° | 85.1° |
| C36 | C37 | C39 | C41 | 21.9° | 35.0° |
| C36 | C37 | C39 | H39 | 90.2° | 155.0° |
| N38 | C37 | C39 | C40 | 31.3° | 95.2° |
| N38 | C37 | C39 | C41 | 162.2° | 144.7° |
| N38 | C37 | C36 | H36 | 177.0° | 179.7° |
| N38 | C37 | C39 | H39 | 85.8° | 24.7° |
| C37 | C39 | C40 | C41 | 131.3° | 120.0° |
| C37 | C39 | C40 | H39 | 116.4° | 120.0° |
| C37 | C39 | C41 | H39 | 115.3° | 120.0° |
| C39 | C37 | C36 | H36 | 0.5° | 0.0° |
| C37 | C39 | C40 | H40 | 180.0° | 60.0° |
| C37 | C39 | C40 | H40A | 60.0° | 180.0° |
| C37 | C39 | C40 | H40B | 60.0° | 60.0° |
| C37 | C39 | C41 | H41 | 180.0° | 60.0° |
| C37 | C39 | C41 | H41A | 60.0° | 180.0° |
| C37 | C39 | C41 | H41B | 60.0° | 60.0° |
| C40 | C39 | C41 | H39 | 116.2° | 120.0° |
| C39 | C40 | H40 | H40A | 120.0° | 120.0° |
| C39 | C40 | H40 | H40B | 120.0° | 120.0° |
| C39 | C40 | H40A | H40B | 120.0° | 120.0° |
| C40 | C39 | C41 | H41 | 51.5° | 180.0° |
| C40 | C39 | C41 | H41A | 171.5° | 60.0° |
| C40 | C39 | C41 | H41B | 68.5° | 60.0° |
| C41 | C39 | C40 | H40 | 48.7° | 60.0° |
| C41 | C39 | C40 | H40A | 71.3° | 60.0° |
| C41 | C39 | C40 | H40B | 168.7° | 180.0° |
| C39 | C41 | H41 | H41A | 120.0° | 120.0° |
| C39 | C41 | H41 | H41B | 120.0° | 119.9° |
| C39 | C41 | H41A | H41B | 120.0° | 120.0° |
| O42 | C43 | H43 | H43A | 120.0° | 120.0° |
| O42 | C43 | H43 | H43B | 120.0° | 120.0° |
| O42 | C43 | H43A | H43B | 120.0° | 119.9° |
| N45 | S47 | C48 | O49 | 120.7° | 111.6° |
| N45 | S47 | C48 | O50 | 121.7° | 111.6° |
| N45 | S47 | O49 | O50 | 120.6° | 116.7° |
| N45 | S47 | C48 | C51 | 102.3° | 180.0° |
| N45 | S47 | C48 | C52 | 166.7° | 111.4° |
| N45 | S47 | C48 | H48 | 45.6° | 34.3° |
| C48 | S47 | O49 | O50 | 122.3° | 131.5° |
| S47 | C48 | C51 | C52 | 102.9° | 107.5° |
| S47 | C48 | C51 | H48 | 131.7° | 145.0° |
| S47 | C48 | C52 | H48 | 132.6° | 145.0° |
| C48 | S47 | N45 | HN45 | 5.9° | 115.0° |
| S47 | C48 | C51 | H51 | 17.1° | 0.0° |
| S47 | C48 | C51 | H51A | 137.2° | 145.0° |
| S47 | C48 | C52 | H52 | 139.8° | 145.0° |
| S47 | C48 | C52 | H52A | 19.8° | 0.1° |
| O49 | S47 | C48 | C51 | 137.0° | 68.4° |
| O49 | S47 | C48 | C52 | 72.6° | 0.3° |
| O49 | S47 | N45 | HN45 | 123.8° | 1.1° |
| O49 | S47 | C48 | H48 | 75.1° | 145.9° |
| O50 | S47 | C48 | C51 | 19.4° | 68.4° |
| O50 | S47 | C48 | C52 | 45.0° | 137.0° |
| O50 | S47 | N45 | HN45 | 118.0° | 128.9° |
| O50 | S47 | C48 | H48 | 167.3° | 77.3° |
| C51 | C48 | C52 | H48 | 127.2° | 107.5° |
| C48 | C51 | C52 | H51 | 120.0° | 107.5° |
| C48 | C51 | C52 | H51A | 120.0° | 107.5° |
| C48 | C51 | H51 | H51A | 138.7° | 145.7° |
| C51 | C48 | C52 | H52 | 120.0° | 107.5° |
| C51 | C48 | C52 | H52A | 120.0° | 107.4° |
| C48 | C52 | H52 | H52A | 138.7° | 145.7° |
| C52 | C51 | H51 | H51A | 138.6° | 145.7° |
| C51 | C52 | H52 | H52A | 138.7° | 145.6° |
| H1 | C1 | C2 | H2 | 149.4° | 140.2° |
| H1 | C1 | C5 | H5 | 127.6° | 126.9° |
| H1A | C1 | C2 | H2 | 29.4° | 18.5° |
| H1A | C1 | C5 | H5 | 7.6° | 5.3° |
| H2 | C2 | C3 | H3 | 169.6° | 146.8° |
| H3 | C3 | C4 | H4 | 158.6° | 141.5° |
| H3 | C3 | C4 | H4A | 38.6° | 19.9° |
| H4 | C4 | C5 | H5 | 22.7° | 8.4° |
| H4A | C4 | C5 | H5 | 97.2° | 113.3° |
| H11 | C11 | C17 | H17 | 114.3° | 145.3° |
| H11 | C11 | C17 | H17A | 5.7° | 0.4° |
| H11 | C11 | C18 | H18 | 156.6° | 106.0° |
| H14 | C14 | C19 | H19 | 61.8° | 92.4° |
| H14 | C14 | C19 | H19A | 58.2° | 27.3° |
| H14A | C14 | C19 | H19 | 178.2° | 146.9° |
| H14A | C14 | C19 | H19A | 61.8° | 93.4° |
| H15 | C15 | H15A | H15B | 120.0° | 120.0° |
| H18 | C18 | C22 | H22 | 2.1° | 0.7° |
| H19 | C19 | C20 | H20 | 68.9° | 85.3° |
| H19 | C19 | C20 | H20A | 51.1° | 154.8° |
| H19A | C19 | C20 | H20 | 171.1° | 34.5° |
| H19A | C19 | C20 | H20A | 68.9° | 85.4° |
| H20 | C20 | C21 | H21 | 168.1° | 128.2° |
| H20 | C20 | C21 | H21A | 48.2° | 112.0° |
| H20A | C20 | C21 | H21 | 71.9° | 8.4° |
| H20A | C20 | C21 | H21A | 168.2° | 128.2° |
| H21 | C21 | C22 | H22 | 40.5° | 158.2° |
| H21A | C21 | C22 | H22 | 160.5° | 82.1° |
| H25 | C25 | C26 | H26 | 1.1° | 0.1° |
| H39 | C39 | C40 | H40 | 63.6° | 180.0° |
| H39 | C39 | C40 | H40A | 176.5° | 60.0° |
| H39 | C39 | C40 | H40B | 56.5° | 60.0° |
| H39 | C39 | C41 | H41 | 64.7° | 60.0° |
| H39 | C39 | C41 | H41A | 55.3° | 60.0° |
| H39 | C39 | C41 | H41B | 175.2° | 180.0° |
| H40 | C40 | H40A | H40B | 120.0° | 120.0° |
| H41 | C41 | H41A | H41B | 119.9° | 120.1° |
| H43 | C43 | H43A | H43B | 120.0° | 120.0° |
| H44 | C44 | H44A | H44B | 120.0° | 120.0° |
| H48 | C48 | C51 | H51 | 114.6° | 145.0° |
| H48 | C48 | C51 | H51A | 5.5° | 0.0° |
| H48 | C48 | C52 | H52 | 7.2° | 0.0° |
| H48 | C48 | C52 | H52A | 112.8° | 145.1° |
| H51 | C51 | C52 | H52 | 120.0° | 144.9° |
| H51 | C51 | C52 | H52A | 0.0° | 0.0° |
| H51A | C51 | C52 | H52 | 0.0° | 0.1° |
| H51A | C51 | C52 | H52A | 120.0° | 145.0° |
