PVM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C26 | N27 | sing | 1.47Å | 1.45Å | |
| C26 | C25 | sing | 1.53Å | 1.50Å | |
| N27 | N31 | sing | 1.29Å | 1.35Å | Aromatic |
| N27 | C28 | sing | 1.35Å | 1.36Å | Aromatic |
| C25 | O | sing | 1.43Å | 1.41Å | |
| N31 | N30 | doub | 1.29Å | 1.32Å | Aromatic |
| C28 | C29 | doub | 1.37Å | 1.38Å | Aromatic |
| C42 | C41 | doub | 1.38Å | 1.38Å | Aromatic |
| C42 | C43 | sing | 1.39Å | 1.38Å | Aromatic |
| O | C7 | sing | 1.36Å | 1.39Å | |
| O46 | C43 | sing | 1.36Å | 1.39Å | |
| O46 | C47 | sing | 1.43Å | 1.43Å | |
| N30 | C29 | sing | 1.35Å | 1.37Å | Aromatic |
| C41 | C40 | sing | 1.39Å | 1.38Å | Aromatic |
| C29 | C32 | sing | 1.48Å | 1.44Å | |
| C43 | C44 | doub | 1.39Å | 1.38Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C32 | N37 | doub | 1.32Å | 1.29Å | |
| C32 | C33 | sing | 1.41Å | 1.47Å | |
| N37 | N36 | sing | 1.40Å | 1.35Å | |
| C4 | C3 | sing | 1.51Å | 1.48Å | |
| C4 | C | sing | 1.53Å | 1.51Å | |
| C40 | N36 | sing | 1.40Å | 1.39Å | |
| C40 | C45 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C44 | C45 | sing | 1.38Å | 1.37Å | Aromatic |
| C33 | C34 | doub | 1.36Å | 1.34Å | |
| N36 | C35 | sing | 1.35Å | 1.38Å | |
| C6 | O9 | sing | 1.36Å | 1.38Å | |
| C6 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| O9 | C19 | sing | 1.36Å | 1.39Å | |
| C | N | sing | 1.47Å | 1.49Å | |
| C34 | C35 | sing | 1.41Å | 1.49Å | |
| C34 | C38 | sing | 1.51Å | 1.48Å | |
| C35 | O39 | doub | 1.22Å | 1.23Å | |
| C2 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C19 | C24 | doub | 1.39Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.38Å | Aromatic |
| N | C1 | sing | 1.47Å | 1.50Å | |
| C24 | C23 | sing | 1.38Å | 1.37Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.37Å | Aromatic |
| C1 | C18 | sing | 1.53Å | 1.51Å | |
| C1 | C17 | sing | 1.53Å | 1.53Å | |
| C23 | F | sing | 1.35Å | 1.33Å | |
| C23 | C22 | doub | 1.40Å | 1.38Å | Aromatic |
| C21 | C22 | sing | 1.40Å | 1.38Å | Aromatic |
| C22 | C48 | sing | 1.47Å | 1.47Å | |
| C48 | O50 | doub | 1.22Å | 1.25Å | |
| C48 | O49 | sing | 1.35Å | 1.25Å | |
| C17 | C10 | sing | 1.51Å | 1.49Å | |
| C10 | N11 | sing | 1.35Å | 1.37Å | |
| C10 | O12 | doub | 1.21Å | 1.22Å | |
| N11 | C13 | sing | 1.39Å | 1.38Å | |
| C13 | N16 | doub | 1.30Å | 1.32Å | Aromatic |
| C13 | S | sing | 1.71Å | 1.73Å | Aromatic |
| N16 | C15 | sing | 1.32Å | 1.37Å | Aromatic |
| S | C14 | sing | 1.76Å | 1.71Å | Aromatic |
| C15 | C14 | doub | 1.34Å | 1.37Å | Aromatic |
| N | H1 | sing | 1.01Å | 1.00Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C18 | H9 | sing | 1.09Å | 1.10Å | |
| C18 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.08Å | 1.08Å | |
| C21 | H13 | sing | 1.08Å | 1.08Å | |
| C24 | H14 | sing | 1.08Å | 1.08Å | |
| C25 | H15 | sing | 1.09Å | 1.10Å | |
| C25 | H16 | sing | 1.09Å | 1.10Å | |
| C26 | H17 | sing | 1.09Å | 1.10Å | |
| C26 | H18 | sing | 1.09Å | 1.10Å | |
| C28 | H19 | sing | 1.08Å | 1.08Å | |
| C33 | H20 | sing | 1.08Å | 1.08Å | |
| C38 | H21 | sing | 1.09Å | 1.10Å | |
| C38 | H22 | sing | 1.09Å | 1.10Å | |
| C38 | H23 | sing | 1.09Å | 1.10Å | |
| C4 | H24 | sing | 1.09Å | 1.10Å | |
| C4 | H25 | sing | 1.09Å | 1.10Å | |
| C41 | H26 | sing | 1.08Å | 1.08Å | |
| C42 | H27 | sing | 1.08Å | 1.08Å | |
| C44 | H28 | sing | 1.08Å | 1.08Å | |
| C45 | H29 | sing | 1.08Å | 1.08Å | |
| C47 | H30 | sing | 1.09Å | 1.10Å | |
| C47 | H31 | sing | 1.09Å | 1.10Å | |
| C47 | H32 | sing | 1.09Å | 1.10Å | |
| C5 | H33 | sing | 1.08Å | 1.08Å | |
| C8 | H34 | sing | 1.08Å | 1.08Å | |
| N11 | H35 | sing | 0.97Å | 1.00Å | |
| O49 | H36 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N27 | C26 | C25 | 109.2° | 109.5° |
| C26 | N27 | N31 | 121.6° | 125.8° |
| C26 | N27 | C28 | 125.5° | 125.7° |
| N27 | C26 | H17 | 109.6° | 109.5° |
| N27 | C26 | H18 | 109.6° | 109.5° |
| C26 | C25 | O | 104.5° | 109.5° |
| C26 | C25 | H15 | 110.7° | 109.5° |
| C26 | C25 | H16 | 110.7° | 109.5° |
| C25 | C26 | H17 | 109.5° | 109.5° |
| C25 | C26 | H18 | 109.6° | 109.5° |
| N31 | N27 | C28 | 112.9° | 108.6° |
| N27 | N31 | N30 | 106.5° | 110.5° |
| N27 | C28 | C29 | 102.6° | 106.0° |
| N27 | C28 | H19 | 128.7° | 127.0° |
| C25 | O | C7 | 113.8° | 117.0° |
| O | C25 | H15 | 110.7° | 109.4° |
| O | C25 | H16 | 110.7° | 109.5° |
| N31 | N30 | C29 | 108.2° | 108.8° |
| C28 | C29 | N30 | 109.9° | 106.2° |
| C28 | C29 | C32 | 125.3° | 126.9° |
| C29 | C28 | H19 | 128.7° | 127.0° |
| C41 | C42 | C43 | 118.4° | 120.0° |
| C42 | C41 | C40 | 119.6° | 120.0° |
| C42 | C41 | H26 | 120.2° | 120.0° |
| C41 | C42 | H27 | 120.8° | 120.0° |
| C42 | C43 | O46 | 118.2° | 120.0° |
| C42 | C43 | C44 | 122.1° | 120.0° |
| C43 | C42 | H27 | 120.8° | 119.9° |
| O | C7 | C8 | 124.9° | 120.2° |
| O | C7 | C6 | 116.0° | 120.2° |
| C43 | O46 | C47 | 107.8° | 117.0° |
| O46 | C43 | C44 | 119.7° | 119.9° |
| O46 | C47 | H30 | 109.5° | 109.4° |
| O46 | C47 | H31 | 109.5° | 109.4° |
| O46 | C47 | H32 | 109.5° | 109.4° |
| N30 | C29 | C32 | 124.8° | 126.9° |
| C41 | C40 | N36 | 120.2° | 120.0° |
| C41 | C40 | C45 | 121.8° | 120.0° |
| C40 | C41 | H26 | 120.2° | 120.0° |
| C29 | C32 | N37 | 118.2° | 119.8° |
| C29 | C32 | C33 | 115.8° | 119.8° |
| C43 | C44 | C45 | 119.2° | 120.0° |
| C43 | C44 | H28 | 120.4° | 120.0° |
| C7 | C8 | C3 | 120.1° | 120.4° |
| C8 | C7 | C6 | 119.1° | 119.7° |
| C7 | C8 | H34 | 120.0° | 119.8° |
| C8 | C3 | C4 | 115.1° | 118.4° |
| C8 | C3 | C2 | 121.1° | 120.0° |
| C3 | C8 | H34 | 120.0° | 119.8° |
| C7 | C6 | O9 | 120.5° | 120.1° |
| C7 | C6 | C5 | 120.8° | 119.7° |
| N37 | C32 | C33 | 126.0° | 120.3° |
| C32 | N37 | N36 | 115.9° | 120.7° |
| C32 | C33 | C34 | 116.8° | 119.7° |
| C32 | C33 | H20 | 121.6° | 120.2° |
| N37 | N36 | C40 | 111.8° | 119.9° |
| N37 | N36 | C35 | 126.2° | 120.2° |
| C3 | C4 | C | 114.6° | 110.0° |
| C4 | C3 | C2 | 123.8° | 121.6° |
| C3 | C4 | H24 | 108.2° | 109.4° |
| C3 | C4 | H25 | 108.2° | 109.4° |
| C4 | C | N | 110.6° | 108.5° |
| C4 | C | H3 | 109.2° | 109.7° |
| C4 | C | H4 | 109.2° | 109.8° |
| C | C4 | H24 | 108.2° | 109.4° |
| C | C4 | H25 | 108.2° | 109.4° |
| N36 | C40 | C45 | 118.0° | 120.0° |
| C40 | N36 | C35 | 119.1° | 119.9° |
| C40 | C45 | C44 | 119.0° | 120.0° |
| C40 | C45 | H29 | 120.5° | 120.1° |
| C3 | C2 | C5 | 118.2° | 119.8° |
| C3 | C2 | C1 | 120.7° | 121.8° |
| C45 | C44 | H28 | 120.4° | 120.0° |
| C44 | C45 | H29 | 120.5° | 120.0° |
| C33 | C34 | C35 | 119.5° | 119.3° |
| C33 | C34 | C38 | 120.9° | 120.4° |
| C34 | C33 | H20 | 121.6° | 120.1° |
| N36 | C35 | C34 | 115.6° | 119.7° |
| N36 | C35 | O39 | 122.7° | 120.2° |
| O9 | C6 | C5 | 118.6° | 120.2° |
| C6 | O9 | C19 | 115.6° | 118.0° |
| C6 | C5 | C2 | 120.7° | 120.4° |
| C6 | C5 | H33 | 119.6° | 119.8° |
| O9 | C19 | C24 | 116.4° | 119.9° |
| O9 | C19 | C20 | 123.1° | 119.9° |
| C | N | C1 | 116.7° | 110.3° |
| C | N | H1 | 107.6° | 111.0° |
| N | C | H3 | 109.2° | 109.6° |
| N | C | H4 | 109.2° | 109.6° |
| C35 | C34 | C38 | 119.6° | 120.3° |
| C34 | C35 | O39 | 121.7° | 120.2° |
| C34 | C38 | H21 | 109.5° | 109.4° |
| C34 | C38 | H22 | 109.4° | 109.5° |
| C34 | C38 | H23 | 109.5° | 109.5° |
| C5 | C2 | C1 | 121.1° | 118.3° |
| C2 | C5 | H33 | 119.7° | 119.8° |
| C2 | C1 | N | 112.2° | 110.5° |
| C2 | C1 | C18 | 109.4° | 109.3° |
| C2 | C1 | C17 | 114.1° | 109.3° |
| C24 | C19 | C20 | 120.5° | 120.2° |
| C19 | C24 | C23 | 118.9° | 120.1° |
| C19 | C24 | H14 | 120.6° | 119.9° |
| C19 | C20 | C21 | 120.1° | 120.1° |
| C19 | C20 | H12 | 119.9° | 119.9° |
| N | C1 | C18 | 105.3° | 109.2° |
| N | C1 | C17 | 103.9° | 109.2° |
| C1 | N | H1 | 107.6° | 111.0° |
| C24 | C23 | F | 116.5° | 120.1° |
| C24 | C23 | C22 | 121.4° | 119.8° |
| C23 | C24 | H14 | 120.6° | 120.0° |
| C20 | C21 | C22 | 119.9° | 119.9° |
| C21 | C20 | H12 | 120.0° | 119.9° |
| C20 | C21 | H13 | 120.0° | 120.0° |
| C18 | C1 | C17 | 111.5° | 109.3° |
| C1 | C18 | H9 | 109.5° | 109.5° |
| C1 | C18 | H10 | 109.5° | 109.5° |
| C1 | C18 | H11 | 109.5° | 109.5° |
| C1 | C17 | C10 | 116.8° | 109.5° |
| C1 | C17 | H7 | 107.6° | 109.4° |
| C1 | C17 | H8 | 107.6° | 109.5° |
| F | C23 | C22 | 122.0° | 120.1° |
| C23 | C22 | C21 | 119.2° | 119.8° |
| C23 | C22 | C48 | 121.8° | 120.1° |
| C21 | C22 | C48 | 119.0° | 120.1° |
| C22 | C21 | H13 | 120.0° | 120.0° |
| C22 | C48 | O50 | 116.7° | 120.0° |
| C22 | C48 | O49 | 118.6° | 119.9° |
| O50 | C48 | O49 | 124.8° | 120.0° |
| C48 | O49 | H36 | 109.5° | 116.9° |
| C17 | C10 | N11 | 111.8° | 120.0° |
| C17 | C10 | O12 | 121.0° | 120.0° |
| C10 | C17 | H7 | 107.6° | 109.4° |
| C10 | C17 | H8 | 107.6° | 109.5° |
| N11 | C10 | O12 | 127.3° | 120.0° |
| C10 | N11 | C13 | 124.7° | 120.0° |
| C10 | N11 | H35 | 117.6° | 119.9° |
| N11 | C13 | N16 | 124.0° | 124.9° |
| N11 | C13 | S | 120.0° | 124.9° |
| C13 | N11 | H35 | 117.7° | 120.1° |
| N16 | C13 | S | 116.0° | 110.1° |
| C13 | N16 | C15 | 109.4° | 116.9° |
| C13 | S | C14 | 88.5° | 90.3° |
| N16 | C15 | C14 | 115.8° | 114.6° |
| N16 | C15 | H6 | 122.1° | 122.8° |
| S | C14 | C15 | 110.3° | 108.0° |
| S | C14 | H5 | 124.9° | 126.0° |
| C15 | C14 | H5 | 124.9° | 126.0° |
| C14 | C15 | H6 | 122.1° | 122.6° |
| H3 | C | H4 | 109.5° | 109.6° |
| H7 | C17 | H8 | 109.4° | 109.5° |
| H9 | C18 | H10 | 109.4° | 109.4° |
| H9 | C18 | H11 | 109.5° | 109.5° |
| H10 | C18 | H11 | 109.5° | 109.4° |
| H15 | C25 | H16 | 109.5° | 109.5° |
| H17 | C26 | H18 | 109.5° | 109.4° |
| H21 | C38 | H22 | 109.5° | 109.4° |
| H21 | C38 | H23 | 109.5° | 109.5° |
| H22 | C38 | H23 | 109.5° | 109.5° |
| H24 | C4 | H25 | 109.5° | 109.2° |
| H30 | C47 | H31 | 109.4° | 109.5° |
| H30 | C47 | H32 | 109.5° | 109.5° |
| H31 | C47 | H32 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N27 | C26 | C25 | H17 | 120.0° | 120.0° |
| N27 | C26 | C25 | H18 | 120.0° | 120.0° |
| C26 | N27 | N31 | C28 | 178.0° | 180.0° |
| N27 | C26 | C25 | O | 60.5° | 179.9° |
| C26 | N27 | N31 | N30 | 178.9° | 179.8° |
| C26 | N27 | C28 | C29 | 178.8° | 180.0° |
| N27 | C26 | C25 | H15 | 58.7° | 60.0° |
| N27 | C26 | C25 | H16 | 179.7° | 60.0° |
| N27 | C26 | H17 | H18 | 120.2° | 120.0° |
| C26 | N27 | C28 | H19 | 1.2° | 0.3° |
| C25 | C26 | N27 | N31 | 94.0° | 55.0° |
| C25 | C26 | N27 | C28 | 88.3° | 125.0° |
| C26 | C25 | O | H15 | 119.2° | 119.9° |
| C26 | C25 | O | H16 | 119.2° | 120.0° |
| C26 | C25 | O | C7 | 171.6° | 180.0° |
| C26 | C25 | H15 | H16 | 122.3° | 120.0° |
| C25 | C26 | H17 | H18 | 120.1° | 120.0° |
| N31 | N27 | C28 | C29 | 0.9° | 0.0° |
| N27 | N31 | N30 | C29 | 0.5° | 0.3° |
| N31 | N27 | C26 | H17 | 146.0° | 175.1° |
| N31 | N27 | C26 | H18 | 25.9° | 65.0° |
| N31 | N27 | C28 | H19 | 179.1° | 179.7° |
| C28 | N27 | N31 | N30 | 1.0° | 0.2° |
| N27 | C28 | C29 | H19 | 180.0° | 179.8° |
| N27 | C28 | C29 | N30 | 0.6° | 0.2° |
| N27 | C28 | C29 | C32 | 178.2° | 179.7° |
| C28 | N27 | C26 | H17 | 31.7° | 4.9° |
| C28 | N27 | C26 | H18 | 151.8° | 115.0° |
| C25 | O | C7 | C8 | 18.4° | 0.0° |
| C25 | O | C7 | C6 | 162.6° | 180.0° |
| O | C25 | H15 | H16 | 122.3° | 120.0° |
| O | C25 | C26 | H17 | 179.5° | 60.0° |
| O | C25 | C26 | H18 | 59.5° | 59.9° |
| N31 | N30 | C29 | C28 | 0.0° | 0.3° |
| N31 | N30 | C29 | C32 | 177.6° | 179.5° |
| C28 | C29 | N30 | C32 | 177.6° | 179.9° |
| C28 | C29 | C32 | N37 | 1.7° | 0.1° |
| C28 | C29 | C32 | C33 | 176.8° | 179.8° |
| C41 | C42 | C43 | H27 | 180.0° | 180.0° |
| C41 | C42 | C43 | O46 | 179.3° | 180.0° |
| C42 | C41 | C40 | H26 | 180.0° | 180.0° |
| C41 | C42 | C43 | C44 | 0.9° | 0.0° |
| C42 | C41 | C40 | N36 | 178.0° | 180.0° |
| C42 | C41 | C40 | C45 | 1.3° | 0.2° |
| C42 | C43 | O46 | C44 | 178.4° | 180.0° |
| C42 | C43 | O46 | C47 | 126.6° | 180.0° |
| C43 | C42 | C41 | C40 | 0.7° | 0.0° |
| C42 | C43 | C44 | C45 | 2.0° | 0.3° |
| C43 | C42 | C41 | H26 | 179.3° | 180.0° |
| C42 | C43 | C44 | H28 | 178.0° | 180.0° |
| O | C7 | C8 | C6 | 179.0° | 179.9° |
| O | C7 | C8 | C3 | 178.5° | 179.9° |
| O | C7 | C6 | O9 | 0.6° | 0.1° |
| O | C7 | C6 | C5 | 177.6° | 180.0° |
| C7 | O | C25 | H15 | 69.2° | 60.0° |
| C7 | O | C25 | H16 | 52.4° | 60.0° |
| O | C7 | C8 | H34 | 1.5° | 0.2° |
| O46 | C43 | C44 | C45 | 179.7° | 179.7° |
| O46 | C43 | C42 | H27 | 0.7° | 0.0° |
| O46 | C43 | C44 | H28 | 0.3° | 0.1° |
| C43 | O46 | C47 | H30 | 180.0° | 60.1° |
| C43 | O46 | C47 | H31 | 60.0° | 60.0° |
| C43 | O46 | C47 | H32 | 60.0° | 180.0° |
| C47 | O46 | C43 | C44 | 55.0° | 0.0° |
| O46 | C47 | H30 | H31 | 120.0° | 120.0° |
| O46 | C47 | H30 | H32 | 120.0° | 119.9° |
| O46 | C47 | H31 | H32 | 120.0° | 119.9° |
| N30 | C29 | C32 | N37 | 178.9° | 179.9° |
| N30 | C29 | C32 | C33 | 0.5° | 0.4° |
| N30 | C29 | C28 | H19 | 179.4° | 179.9° |
| C41 | C40 | N36 | N37 | 97.5° | 130.9° |
| C41 | C40 | N36 | C45 | 179.3° | 179.8° |
| C41 | C40 | C45 | C44 | 0.2° | 0.4° |
| C41 | C40 | N36 | C35 | 64.3° | 48.7° |
| C40 | C41 | C42 | H27 | 179.3° | 180.0° |
| C41 | C40 | C45 | H29 | 179.8° | 179.7° |
| C29 | C32 | N37 | C33 | 178.3° | 179.6° |
| C29 | C32 | N37 | N36 | 178.7° | 179.7° |
| C29 | C32 | C33 | C34 | 178.6° | 179.9° |
| C32 | C29 | C28 | H19 | 1.8° | 0.1° |
| C29 | C32 | C33 | H20 | 1.5° | 0.1° |
| C43 | C44 | C45 | C40 | 1.4° | 0.5° |
| C43 | C44 | C45 | H28 | 180.0° | 179.8° |
| C44 | C43 | C42 | H27 | 179.1° | 180.0° |
| C43 | C44 | C45 | H29 | 178.6° | 179.7° |
| C7 | C8 | C3 | H34 | 180.0° | 179.9° |
| C7 | C8 | C3 | C4 | 179.0° | 179.8° |
| C7 | C8 | C3 | C2 | 0.8° | 0.1° |
| C8 | C7 | C6 | O9 | 179.7° | 179.8° |
| C8 | C7 | C6 | C5 | 1.5° | 0.1° |
| C3 | C8 | C7 | C6 | 0.5° | 0.0° |
| C8 | C3 | C4 | C2 | 178.1° | 179.9° |
| C8 | C3 | C4 | C | 167.7° | 163.2° |
| C8 | C3 | C2 | C5 | 1.0° | 0.2° |
| C8 | C3 | C2 | C1 | 179.6° | 179.7° |
| C8 | C3 | C4 | H24 | 47.0° | 43.0° |
| C8 | C3 | C4 | H25 | 71.5° | 76.7° |
| C7 | C6 | O9 | C5 | 178.2° | 179.9° |
| C7 | C6 | O9 | C19 | 75.6° | 174.5° |
| C7 | C6 | C5 | C2 | 1.3° | 0.0° |
| C7 | C6 | C5 | H33 | 178.7° | 179.9° |
| C6 | C7 | C8 | H34 | 179.5° | 179.9° |
| C32 | N37 | N36 | C40 | 160.6° | 179.7° |
| N37 | C32 | C33 | C34 | 0.3° | 0.3° |
| C32 | N37 | N36 | C35 | 0.3° | 0.6° |
| N37 | C32 | C33 | H20 | 179.8° | 179.7° |
| C33 | C32 | N37 | N36 | 0.4° | 0.6° |
| C32 | C33 | C34 | H20 | 180.0° | 180.0° |
| C32 | C33 | C34 | C35 | 0.1° | 0.0° |
| C32 | C33 | C34 | C38 | 179.7° | 180.0° |
| N37 | N36 | C40 | C35 | 161.8° | 179.7° |
| N37 | N36 | C40 | C45 | 83.2° | 48.9° |
| N37 | N36 | C35 | C34 | 0.2° | 0.3° |
| N37 | N36 | C35 | O39 | 179.8° | 179.7° |
| C3 | C4 | C | H24 | 120.7° | 120.2° |
| C3 | C4 | C | H25 | 120.8° | 120.2° |
| C3 | C4 | C | N | 38.6° | 50.4° |
| C4 | C3 | C2 | C5 | 179.0° | 179.7° |
| C4 | C3 | C2 | C1 | 1.5° | 0.4° |
| C3 | C4 | C | H3 | 81.6° | 69.3° |
| C3 | C4 | C | H4 | 158.8° | 170.2° |
| C3 | C4 | H24 | H25 | 117.6° | 119.7° |
| C4 | C3 | C8 | H34 | 1.0° | 0.3° |
| C | C4 | C3 | C2 | 14.1° | 16.9° |
| C4 | C | N | H3 | 120.2° | 119.7° |
| C4 | C | N | H4 | 120.2° | 119.9° |
| C4 | C | N | C1 | 54.8° | 71.3° |
| C4 | C | N | H1 | 175.9° | 52.2° |
| C4 | C | H3 | H4 | 119.5° | 120.6° |
| C | C4 | H24 | H25 | 117.7° | 119.7° |
| N36 | C40 | C45 | C44 | 179.1° | 179.7° |
| C40 | N36 | C35 | C34 | 159.1° | 179.9° |
| C40 | N36 | C35 | O39 | 20.9° | 0.0° |
| N36 | C40 | C41 | H26 | 2.0° | 0.0° |
| N36 | C40 | C45 | H29 | 0.9° | 0.1° |
| C40 | C45 | C44 | H29 | 180.0° | 179.8° |
| C45 | C40 | N36 | C35 | 115.0° | 131.4° |
| C45 | C40 | C41 | H26 | 178.7° | 179.8° |
| C40 | C45 | C44 | H28 | 178.6° | 179.7° |
| C3 | C2 | C5 | C6 | 0.0° | 0.1° |
| C3 | C2 | C5 | C1 | 179.4° | 179.9° |
| C3 | C2 | C1 | N | 14.6° | 17.5° |
| C3 | C2 | C1 | C18 | 131.1° | 102.8° |
| C3 | C2 | C1 | C17 | 103.2° | 137.7° |
| C2 | C3 | C4 | H24 | 134.9° | 137.1° |
| C2 | C3 | C4 | H25 | 106.6° | 103.2° |
| C3 | C2 | C5 | H33 | 180.0° | 180.0° |
| C2 | C3 | C8 | H34 | 179.2° | 179.8° |
| C33 | C34 | C35 | N36 | 0.0° | 0.0° |
| C33 | C34 | C35 | C38 | 179.7° | 179.9° |
| C33 | C34 | C35 | O39 | 179.9° | 180.0° |
| C33 | C34 | C38 | H21 | 180.0° | 0.0° |
| C33 | C34 | C38 | H22 | 60.0° | 120.0° |
| C33 | C34 | C38 | H23 | 60.0° | 120.0° |
| N36 | C35 | C34 | O39 | 180.0° | 180.0° |
| N36 | C35 | C34 | C38 | 179.7° | 180.0° |
| O9 | C6 | C5 | C2 | 179.5° | 179.9° |
| C6 | O9 | C19 | C24 | 176.9° | 102.5° |
| C6 | O9 | C19 | C20 | 3.8° | 77.8° |
| O9 | C6 | C5 | H33 | 0.5° | 0.2° |
| C5 | C6 | O9 | C19 | 106.1° | 5.6° |
| C6 | C5 | C2 | H33 | 180.0° | 179.9° |
| C6 | C5 | C2 | C1 | 179.4° | 179.7° |
| O9 | C19 | C24 | C20 | 179.3° | 179.7° |
| O9 | C19 | C24 | C23 | 179.5° | 179.7° |
| O9 | C19 | C20 | C21 | 179.4° | 179.8° |
| O9 | C19 | C20 | H12 | 0.6° | 0.3° |
| O9 | C19 | C24 | H14 | 0.4° | 0.2° |
| C | N | C1 | C2 | 42.2° | 52.5° |
| C | N | C1 | H1 | 121.1° | 123.4° |
| C | N | C1 | C18 | 161.1° | 67.8° |
| C | N | C1 | C17 | 81.5° | 172.7° |
| N | C | H3 | H4 | 119.5° | 120.4° |
| N | C | C4 | H24 | 159.4° | 170.6° |
| N | C | C4 | H25 | 82.1° | 69.7° |
| C35 | C34 | C33 | H20 | 180.0° | 180.0° |
| C35 | C34 | C38 | H21 | 0.3° | 180.0° |
| C35 | C34 | C38 | H22 | 119.7° | 60.1° |
| C35 | C34 | C38 | H23 | 120.3° | 59.9° |
| C38 | C34 | C35 | O39 | 0.3° | 0.1° |
| C38 | C34 | C33 | H20 | 0.3° | 0.0° |
| C34 | C38 | H21 | H22 | 120.0° | 120.0° |
| C34 | C38 | H21 | H23 | 120.0° | 120.0° |
| C34 | C38 | H22 | H23 | 120.0° | 120.1° |
| C5 | C2 | C1 | N | 166.0° | 162.6° |
| C5 | C2 | C1 | C18 | 49.5° | 77.1° |
| C5 | C2 | C1 | C17 | 76.1° | 42.4° |
| C2 | C1 | N | C18 | 118.9° | 120.3° |
| C2 | C1 | N | C17 | 123.7° | 120.2° |
| C2 | C1 | C18 | C17 | 127.1° | 119.5° |
| C2 | C1 | C17 | C10 | 47.0° | 179.0° |
| C2 | C1 | N | H1 | 163.2° | 70.9° |
| C2 | C1 | C17 | H7 | 74.1° | 59.0° |
| C2 | C1 | C17 | H8 | 168.1° | 61.0° |
| C2 | C1 | C18 | H9 | 180.0° | 61.0° |
| C2 | C1 | C18 | H10 | 60.0° | 59.0° |
| C2 | C1 | C18 | H11 | 60.0° | 178.9° |
| C1 | C2 | C5 | H33 | 0.6° | 0.2° |
| C19 | C24 | C23 | H14 | 180.0° | 179.9° |
| C24 | C19 | C20 | C21 | 0.2° | 0.0° |
| C19 | C24 | C23 | F | 179.9° | 180.0° |
| C19 | C24 | C23 | C22 | 0.0° | 0.1° |
| C24 | C19 | C20 | H12 | 179.8° | 179.9° |
| C20 | C19 | C24 | C23 | 0.2° | 0.0° |
| C19 | C20 | C21 | H12 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 0.1° | 0.1° |
| C19 | C20 | C21 | H13 | 179.9° | 180.0° |
| C20 | C19 | C24 | H14 | 179.8° | 180.0° |
| N | C1 | C18 | C17 | 112.1° | 119.5° |
| N | C1 | C17 | C10 | 169.5° | 60.0° |
| C1 | N | C | H3 | 65.3° | 48.4° |
| C1 | N | C | H4 | 175.0° | 168.8° |
| N | C1 | C17 | H7 | 48.4° | 179.9° |
| N | C1 | C17 | H8 | 69.5° | 60.0° |
| N | C1 | C18 | H9 | 59.2° | 60.0° |
| N | C1 | C18 | H10 | 60.8° | 180.0° |
| N | C1 | C18 | H11 | 179.2° | 60.0° |
| C24 | C23 | F | C22 | 179.9° | 179.9° |
| C24 | C23 | C22 | C21 | 0.2° | 0.0° |
| C24 | C23 | C22 | C48 | 179.6° | 180.0° |
| C20 | C21 | C22 | C23 | 0.3° | 0.0° |
| C20 | C21 | C22 | H13 | 180.0° | 180.0° |
| C20 | C21 | C22 | C48 | 179.5° | 180.0° |
| C18 | C1 | C17 | C10 | 77.6° | 59.4° |
| C18 | C1 | N | H1 | 77.8° | 168.8° |
| C18 | C1 | C17 | H7 | 161.4° | 60.5° |
| C18 | C1 | C17 | H8 | 43.5° | 179.5° |
| C1 | C18 | H9 | H10 | 120.0° | 120.0° |
| C1 | C18 | H9 | H11 | 120.0° | 120.1° |
| C1 | C18 | H10 | H11 | 120.0° | 120.0° |
| C1 | C17 | C10 | H7 | 121.1° | 119.9° |
| C1 | C17 | C10 | H8 | 121.1° | 120.0° |
| C1 | C17 | C10 | N11 | 110.2° | 180.0° |
| C1 | C17 | C10 | O12 | 71.5° | 0.1° |
| C17 | C1 | N | H1 | 39.5° | 49.4° |
| C1 | C17 | H7 | H8 | 116.7° | 120.0° |
| C17 | C1 | C18 | H9 | 52.9° | 179.5° |
| C17 | C1 | C18 | H10 | 172.8° | 60.5° |
| C17 | C1 | C18 | H11 | 67.2° | 59.4° |
| F | C23 | C22 | C21 | 179.9° | 180.0° |
| F | C23 | C22 | C48 | 0.3° | 0.1° |
| F | C23 | C24 | H14 | 0.1° | 0.1° |
| C23 | C22 | C21 | C48 | 179.8° | 180.0° |
| C23 | C22 | C48 | O50 | 8.5° | 0.0° |
| C23 | C22 | C48 | O49 | 171.5° | 180.0° |
| C23 | C22 | C21 | H13 | 179.7° | 180.0° |
| C22 | C23 | C24 | H14 | 180.0° | 180.0° |
| C21 | C22 | C48 | O50 | 171.7° | 180.0° |
| C21 | C22 | C48 | O49 | 8.3° | 0.0° |
| C22 | C21 | C20 | H12 | 179.9° | 180.0° |
| C22 | C48 | O50 | O49 | 180.0° | 180.0° |
| C48 | C22 | C21 | H13 | 0.5° | 0.0° |
| C22 | C48 | O49 | H36 | 179.9° | 180.0° |
| O50 | C48 | O49 | H36 | 0.0° | 0.0° |
| C17 | C10 | N11 | O12 | 178.2° | 179.9° |
| C17 | C10 | N11 | C13 | 170.1° | 180.0° |
| C10 | C17 | H7 | H8 | 116.7° | 120.0° |
| C17 | C10 | N11 | H35 | 9.9° | 0.1° |
| C10 | N11 | C13 | H35 | 180.0° | 179.9° |
| C10 | N11 | C13 | N16 | 173.4° | 180.0° |
| C10 | N11 | C13 | S | 6.8° | 0.4° |
| N11 | C10 | C17 | H7 | 10.9° | 60.1° |
| N11 | C10 | C17 | H8 | 128.7° | 59.9° |
| O12 | C10 | N11 | C13 | 11.7° | 0.1° |
| O12 | C10 | C17 | H7 | 167.4° | 120.0° |
| O12 | C10 | C17 | H8 | 49.6° | 119.9° |
| O12 | C10 | N11 | H35 | 168.3° | 180.0° |
| N11 | C13 | N16 | S | 179.7° | 179.6° |
| N11 | C13 | N16 | C15 | 179.6° | 179.7° |
| N11 | C13 | S | C14 | 179.7° | 179.7° |
| N16 | C13 | S | C14 | 0.1° | 0.0° |
| C13 | N16 | C15 | C14 | 0.1° | 0.0° |
| C13 | N16 | C15 | H6 | 179.8° | 180.0° |
| N16 | C13 | N11 | H35 | 6.5° | 0.1° |
| S | C13 | N16 | C15 | 0.1° | 0.1° |
| C13 | S | C14 | C15 | 0.0° | 0.0° |
| C13 | S | C14 | H5 | 180.0° | 180.0° |
| S | C13 | N11 | H35 | 173.2° | 179.7° |
| N16 | C15 | C14 | S | 0.1° | 0.0° |
| N16 | C15 | C14 | H6 | 180.0° | 180.0° |
| N16 | C15 | C14 | H5 | 179.9° | 180.0° |
| S | C14 | C15 | H5 | 180.0° | 180.0° |
| S | C14 | C15 | H6 | 179.9° | 180.0° |
| H1 | N | C | H3 | 55.7° | 171.9° |
| H1 | N | C | H4 | 63.9° | 67.7° |
| H3 | C | C4 | H24 | 39.2° | 50.9° |
| H3 | C | C4 | H25 | 157.7° | 170.6° |
| H4 | C | C4 | H24 | 80.5° | 69.6° |
| H4 | C | C4 | H25 | 38.0° | 50.0° |
| H5 | C14 | C15 | H6 | 0.1° | 0.0° |
| H9 | C18 | H10 | H11 | 120.0° | 119.9° |
| H12 | C20 | C21 | H13 | 0.1° | 0.1° |
| H15 | C25 | C26 | H17 | 61.3° | 179.9° |
| H15 | C25 | C26 | H18 | 178.7° | 60.0° |
| H16 | C25 | C26 | H17 | 60.4° | 60.0° |
| H16 | C25 | C26 | H18 | 59.7° | 179.9° |
| H21 | C38 | H22 | H23 | 120.0° | 120.0° |
| H26 | C41 | C42 | H27 | 0.7° | 0.0° |
| H28 | C44 | C45 | H29 | 1.4° | 0.1° |
| H30 | C47 | H31 | H32 | 119.9° | 120.1° |
