8VF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C48 | C47 | sing | 1.53Å | 1.52Å | |
| C47 | N46 | sing | 1.47Å | 1.41Å | |
| C49 | N46 | sing | 1.46Å | 1.45Å | |
| C49 | C50 | sing | 1.53Å | 1.54Å | |
| N46 | C39 | sing | 1.40Å | 1.48Å | |
| N51 | C50 | sing | 1.47Å | 1.47Å | |
| C43 | C39 | doub | 1.39Å | 1.43Å | Aromatic |
| C43 | C42 | sing | 1.38Å | 1.42Å | Aromatic |
| C39 | C40 | sing | 1.39Å | 1.40Å | Aromatic |
| C45 | C42 | sing | 1.51Å | 1.53Å | |
| C42 | C38 | doub | 1.39Å | 1.37Å | Aromatic |
| C40 | C41 | doub | 1.38Å | 1.40Å | Aromatic |
| C38 | C41 | sing | 1.39Å | 1.44Å | Aromatic |
| C38 | O37 | sing | 1.36Å | 1.44Å | |
| C30 | C29 | doub | 1.38Å | 1.43Å | Aromatic |
| C30 | C31 | sing | 1.38Å | 1.40Å | Aromatic |
| C41 | C44 | sing | 1.51Å | 1.50Å | |
| C29 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
| C31 | C32 | doub | 1.38Å | 1.39Å | Aromatic |
| O37 | C35 | sing | 1.43Å | 1.42Å | |
| C28 | C27 | sing | 1.51Å | 1.54Å | |
| C28 | C33 | doub | 1.38Å | 1.41Å | Aromatic |
| C35 | C34 | sing | 1.51Å | 1.55Å | |
| C32 | C33 | sing | 1.38Å | 1.41Å | Aromatic |
| C27 | C24 | sing | 1.53Å | 1.53Å | |
| N25 | C34 | sing | 1.35Å | 1.41Å | |
| N25 | C24 | sing | 1.47Å | 1.43Å | |
| C34 | O36 | doub | 1.21Å | 1.21Å | |
| C24 | C22 | sing | 1.53Å | 1.53Å | |
| O26 | C22 | sing | 1.43Å | 1.41Å | |
| C22 | C21 | sing | 1.51Å | 1.52Å | |
| C2 | C3 | doub | 1.38Å | 1.42Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.41Å | Aromatic |
| C21 | O23 | doub | 1.21Å | 1.21Å | |
| C21 | N14 | sing | 1.35Å | 1.44Å | |
| C3 | C4 | sing | 1.38Å | 1.41Å | Aromatic |
| C1 | C6 | doub | 1.39Å | 1.49Å | Aromatic |
| N14 | C13 | sing | 1.48Å | 1.44Å | |
| N14 | C15 | sing | 1.46Å | 1.42Å | |
| C13 | S17 | sing | 1.84Å | 1.68Å | |
| C4 | C5 | doub | 1.39Å | 1.49Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.34Å | Aromatic |
| C6 | C9 | sing | 1.51Å | 1.49Å | |
| O18 | C12 | doub | 1.21Å | 1.21Å | |
| C15 | C12 | sing | 1.51Å | 1.49Å | |
| C15 | C16 | sing | 1.55Å | 1.55Å | |
| C12 | N11 | sing | 1.35Å | 1.46Å | |
| C5 | C7 | sing | 1.51Å | 1.53Å | |
| N11 | C9 | sing | 1.47Å | 1.47Å | |
| S17 | C16 | sing | 1.84Å | 1.75Å | |
| C9 | C8 | sing | 1.55Å | 1.49Å | |
| C20 | C16 | sing | 1.53Å | 1.52Å | |
| C16 | C19 | sing | 1.53Å | 1.56Å | |
| O10 | C8 | sing | 1.43Å | 1.42Å | |
| C7 | C8 | sing | 1.54Å | 1.51Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| O10 | H9 | sing | 0.97Å | 0.95Å | |
| N11 | H10 | sing | 0.97Å | 1.00Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C20 | H17 | sing | 1.09Å | 1.10Å | |
| C20 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H19 | sing | 1.09Å | 1.10Å | |
| C22 | H20 | sing | 1.09Å | 1.10Å | |
| C24 | H21 | sing | 1.09Å | 1.10Å | |
| N25 | H22 | sing | 0.97Å | 1.00Å | |
| O26 | H23 | sing | 0.97Å | 0.95Å | |
| C27 | H24 | sing | 1.09Å | 1.10Å | |
| C27 | H25 | sing | 1.09Å | 1.10Å | |
| C29 | H26 | sing | 1.08Å | 1.08Å | |
| C30 | H27 | sing | 1.08Å | 1.08Å | |
| C31 | H28 | sing | 1.08Å | 1.08Å | |
| C32 | H29 | sing | 1.08Å | 1.08Å | |
| C33 | H30 | sing | 1.08Å | 1.08Å | |
| C35 | H31 | sing | 1.09Å | 1.10Å | |
| C35 | H32 | sing | 1.09Å | 1.10Å | |
| C40 | H33 | sing | 1.08Å | 1.08Å | |
| C43 | H34 | sing | 1.08Å | 1.08Å | |
| C44 | H35 | sing | 1.09Å | 1.10Å | |
| C44 | H36 | sing | 1.09Å | 1.10Å | |
| C44 | H37 | sing | 1.09Å | 1.10Å | |
| C45 | H38 | sing | 1.09Å | 1.10Å | |
| C45 | H39 | sing | 1.09Å | 1.10Å | |
| C45 | H40 | sing | 1.09Å | 1.10Å | |
| C47 | H41 | sing | 1.09Å | 1.10Å | |
| C47 | H42 | sing | 1.09Å | 1.10Å | |
| C48 | H43 | sing | 1.09Å | 1.10Å | |
| C48 | H44 | sing | 1.09Å | 1.10Å | |
| C48 | H45 | sing | 1.09Å | 1.10Å | |
| C49 | H46 | sing | 1.09Å | 1.10Å | |
| C49 | H47 | sing | 1.09Å | 1.10Å | |
| C50 | H48 | sing | 1.09Å | 1.10Å | |
| C50 | H49 | sing | 1.09Å | 1.10Å | |
| N51 | H50 | sing | 1.01Å | 1.00Å | |
| N51 | H51 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C48 | C47 | N46 | 109.9° | 109.5° |
| C48 | C47 | H41 | 109.4° | 109.5° |
| C48 | C47 | H42 | 109.4° | 109.5° |
| C47 | C48 | H43 | 109.5° | 109.4° |
| C47 | C48 | H44 | 109.5° | 109.5° |
| C47 | C48 | H45 | 109.5° | 109.5° |
| C47 | N46 | C49 | 118.5° | 120.0° |
| C47 | N46 | C39 | 119.5° | 120.0° |
| N46 | C47 | H41 | 109.4° | 109.5° |
| N46 | C47 | H42 | 109.4° | 109.5° |
| N46 | C49 | C50 | 110.8° | 109.4° |
| C49 | N46 | C39 | 121.9° | 120.0° |
| N46 | C49 | H46 | 109.1° | 109.5° |
| N46 | C49 | H47 | 109.1° | 109.5° |
| C49 | C50 | N51 | 109.0° | 109.4° |
| C50 | C49 | H46 | 109.1° | 109.5° |
| C50 | C49 | H47 | 109.1° | 109.5° |
| C49 | C50 | H48 | 109.6° | 109.5° |
| C49 | C50 | H49 | 109.6° | 109.4° |
| N46 | C39 | C43 | 120.8° | 120.0° |
| N46 | C39 | C40 | 120.2° | 120.1° |
| N51 | C50 | H48 | 109.6° | 109.5° |
| N51 | C50 | H49 | 109.6° | 109.4° |
| C50 | N51 | H50 | 109.5° | 111.0° |
| C50 | N51 | H51 | 109.5° | 111.0° |
| C39 | C43 | C42 | 121.1° | 120.0° |
| C43 | C39 | C40 | 119.0° | 119.9° |
| C39 | C43 | H34 | 119.5° | 120.0° |
| C43 | C42 | C45 | 119.8° | 120.0° |
| C43 | C42 | C38 | 118.8° | 120.0° |
| C42 | C43 | H34 | 119.5° | 120.0° |
| C39 | C40 | C41 | 120.5° | 120.0° |
| C39 | C40 | H33 | 119.7° | 120.0° |
| C45 | C42 | C38 | 121.4° | 120.0° |
| C42 | C45 | H38 | 109.5° | 109.4° |
| C42 | C45 | H39 | 109.5° | 109.5° |
| C42 | C45 | H40 | 109.5° | 109.5° |
| C42 | C38 | C41 | 121.4° | 120.0° |
| C42 | C38 | O37 | 118.6° | 120.0° |
| C40 | C41 | C38 | 119.3° | 120.1° |
| C40 | C41 | C44 | 119.8° | 120.0° |
| C41 | C40 | H33 | 119.8° | 120.0° |
| C41 | C38 | O37 | 120.0° | 120.0° |
| C38 | C41 | C44 | 120.8° | 120.0° |
| C38 | O37 | C35 | 108.1° | 117.0° |
| C29 | C30 | C31 | 119.8° | 120.0° |
| C30 | C29 | C28 | 119.0° | 120.0° |
| C30 | C29 | H26 | 120.5° | 120.0° |
| C29 | C30 | H27 | 120.1° | 120.0° |
| C30 | C31 | C32 | 121.1° | 120.0° |
| C31 | C30 | H27 | 120.1° | 119.9° |
| C30 | C31 | H28 | 119.5° | 120.1° |
| C41 | C44 | H35 | 109.5° | 109.5° |
| C41 | C44 | H36 | 109.4° | 109.5° |
| C41 | C44 | H37 | 109.5° | 109.5° |
| C29 | C28 | C27 | 120.6° | 120.0° |
| C29 | C28 | C33 | 121.0° | 120.0° |
| C28 | C29 | H26 | 120.5° | 120.0° |
| C31 | C32 | C33 | 119.3° | 120.0° |
| C32 | C31 | H28 | 119.4° | 119.9° |
| C31 | C32 | H29 | 120.3° | 120.0° |
| O37 | C35 | C34 | 105.1° | 109.5° |
| O37 | C35 | H31 | 110.6° | 109.5° |
| O37 | C35 | H32 | 110.6° | 109.4° |
| C27 | C28 | C33 | 118.5° | 120.0° |
| C28 | C27 | C24 | 111.8° | 109.4° |
| C28 | C27 | H24 | 108.9° | 109.5° |
| C28 | C27 | H25 | 108.9° | 109.5° |
| C28 | C33 | C32 | 119.7° | 119.9° |
| C28 | C33 | H30 | 120.1° | 120.1° |
| C35 | C34 | N25 | 115.8° | 120.0° |
| C35 | C34 | O36 | 120.9° | 120.0° |
| C34 | C35 | H31 | 110.6° | 109.5° |
| C34 | C35 | H32 | 110.5° | 109.5° |
| C33 | C32 | H29 | 120.3° | 120.0° |
| C32 | C33 | H30 | 120.2° | 120.0° |
| C27 | C24 | N25 | 108.1° | 109.5° |
| C27 | C24 | C22 | 112.8° | 109.5° |
| C27 | C24 | H21 | 108.8° | 109.5° |
| C24 | C27 | H24 | 108.9° | 109.5° |
| C24 | C27 | H25 | 108.9° | 109.5° |
| C34 | N25 | C24 | 120.1° | 120.0° |
| N25 | C34 | O36 | 123.3° | 120.0° |
| C34 | N25 | H22 | 120.0° | 120.0° |
| N25 | C24 | C22 | 108.0° | 109.5° |
| N25 | C24 | H21 | 110.3° | 109.5° |
| C24 | N25 | H22 | 119.9° | 120.0° |
| C24 | C22 | O26 | 113.6° | 109.5° |
| C24 | C22 | C21 | 106.1° | 109.5° |
| C24 | C22 | H20 | 110.4° | 109.4° |
| C22 | C24 | H21 | 108.9° | 109.4° |
| O26 | C22 | C21 | 103.8° | 109.5° |
| O26 | C22 | H20 | 112.0° | 109.5° |
| C22 | O26 | H23 | 109.5° | 114.0° |
| C22 | C21 | O23 | 120.3° | 120.0° |
| C22 | C21 | N14 | 121.6° | 120.0° |
| C21 | C22 | H20 | 110.4° | 109.5° |
| C3 | C2 | C1 | 120.1° | 119.9° |
| C2 | C3 | C4 | 120.4° | 119.9° |
| C3 | C2 | H2 | 120.0° | 120.0° |
| C2 | C3 | H3 | 119.8° | 120.0° |
| C2 | C1 | C6 | 118.5° | 120.2° |
| C2 | C1 | H1 | 120.8° | 119.9° |
| C1 | C2 | H2 | 120.0° | 120.0° |
| O23 | C21 | N14 | 118.1° | 120.0° |
| C21 | N14 | C13 | 126.5° | 122.4° |
| C21 | N14 | C15 | 120.1° | 122.4° |
| C3 | C4 | C5 | 119.0° | 120.2° |
| C4 | C3 | H3 | 119.8° | 120.0° |
| C3 | C4 | H4 | 120.5° | 119.9° |
| C1 | C6 | C5 | 121.5° | 119.8° |
| C1 | C6 | C9 | 127.6° | 130.4° |
| C6 | C1 | H1 | 120.8° | 119.9° |
| C13 | N14 | C15 | 113.3° | 115.2° |
| N14 | C13 | S17 | 108.2° | 102.6° |
| N14 | C13 | H11 | 109.8° | 110.7° |
| N14 | C13 | H12 | 109.8° | 110.9° |
| N14 | C15 | C12 | 112.5° | 108.8° |
| N14 | C15 | C16 | 101.0° | 113.1° |
| N14 | C15 | H13 | 109.8° | 108.7° |
| C13 | S17 | C16 | 94.1° | 93.9° |
| S17 | C13 | H11 | 109.8° | 110.8° |
| S17 | C13 | H12 | 109.8° | 110.8° |
| C4 | C5 | C6 | 119.5° | 119.8° |
| C4 | C5 | C7 | 128.3° | 130.4° |
| C5 | C4 | H4 | 120.5° | 119.9° |
| C5 | C6 | C9 | 110.9° | 109.8° |
| C6 | C5 | C7 | 112.2° | 109.8° |
| C6 | C9 | N11 | 116.3° | 110.3° |
| C6 | C9 | C8 | 100.3° | 105.1° |
| C6 | C9 | H8 | 110.0° | 110.3° |
| O18 | C12 | C15 | 122.8° | 120.0° |
| O18 | C12 | N11 | 120.1° | 120.0° |
| C12 | C15 | C16 | 116.3° | 108.8° |
| C15 | C12 | N11 | 117.1° | 120.0° |
| C12 | C15 | H13 | 108.9° | 108.8° |
| C15 | C16 | S17 | 104.2° | 101.3° |
| C15 | C16 | C20 | 108.1° | 111.1° |
| C15 | C16 | C19 | 111.6° | 111.1° |
| C16 | C15 | H13 | 108.1° | 108.6° |
| C12 | N11 | C9 | 125.0° | 120.0° |
| C12 | N11 | H10 | 117.5° | 120.0° |
| C5 | C7 | C8 | 97.2° | 105.1° |
| C5 | C7 | H5 | 112.4° | 110.2° |
| C5 | C7 | H6 | 112.4° | 110.3° |
| N11 | C9 | C8 | 109.5° | 110.4° |
| N11 | C9 | H8 | 110.3° | 110.4° |
| C9 | N11 | H10 | 117.5° | 120.0° |
| S17 | C16 | C20 | 112.2° | 111.1° |
| S17 | C16 | C19 | 111.0° | 111.0° |
| C9 | C8 | O10 | 111.6° | 110.8° |
| C9 | C8 | C7 | 109.2° | 102.3° |
| C9 | C8 | H7 | 109.2° | 111.0° |
| C8 | C9 | H8 | 110.0° | 110.3° |
| C20 | C16 | C19 | 109.7° | 110.9° |
| C16 | C20 | H17 | 109.5° | 109.4° |
| C16 | C20 | H18 | 109.5° | 109.5° |
| C16 | C20 | H19 | 109.5° | 109.4° |
| C16 | C19 | H14 | 109.5° | 109.4° |
| C16 | C19 | H15 | 109.5° | 109.5° |
| C16 | C19 | H16 | 109.5° | 109.4° |
| O10 | C8 | C7 | 107.7° | 110.8° |
| O10 | C8 | H7 | 110.2° | 110.7° |
| C8 | O10 | H9 | 109.5° | 114.0° |
| C8 | C7 | H5 | 112.5° | 110.3° |
| C8 | C7 | H6 | 112.5° | 110.3° |
| C7 | C8 | H7 | 108.9° | 110.8° |
| H5 | C7 | H6 | 109.5° | 110.4° |
| H11 | C13 | H12 | 109.5° | 110.7° |
| H14 | C19 | H15 | 109.5° | 109.5° |
| H14 | C19 | H16 | 109.5° | 109.5° |
| H15 | C19 | H16 | 109.4° | 109.4° |
| H17 | C20 | H18 | 109.4° | 109.5° |
| H17 | C20 | H19 | 109.5° | 109.5° |
| H18 | C20 | H19 | 109.5° | 109.5° |
| H24 | C27 | H25 | 109.4° | 109.5° |
| H31 | C35 | H32 | 109.5° | 109.5° |
| H35 | C44 | H36 | 109.5° | 109.5° |
| H35 | C44 | H37 | 109.4° | 109.5° |
| H36 | C44 | H37 | 109.5° | 109.4° |
| H38 | C45 | H39 | 109.5° | 109.4° |
| H38 | C45 | H40 | 109.4° | 109.5° |
| H39 | C45 | H40 | 109.4° | 109.5° |
| H41 | C47 | H42 | 109.4° | 109.4° |
| H43 | C48 | H44 | 109.5° | 109.5° |
| H43 | C48 | H45 | 109.5° | 109.4° |
| H44 | C48 | H45 | 109.5° | 109.5° |
| H46 | C49 | H47 | 109.5° | 109.5° |
| H48 | C50 | H49 | 109.5° | 109.5° |
| H50 | N51 | H51 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C48 | C47 | N46 | H41 | 120.1° | 120.1° |
| C48 | C47 | N46 | H42 | 120.1° | 120.0° |
| C48 | C47 | N46 | C49 | 91.9° | 90.0° |
| C48 | C47 | N46 | C39 | 88.2° | 90.0° |
| C48 | C47 | H41 | H42 | 119.8° | 120.0° |
| C47 | C48 | H43 | H44 | 120.0° | 120.0° |
| C47 | C48 | H43 | H45 | 120.0° | 120.0° |
| C47 | C48 | H44 | H45 | 120.0° | 120.1° |
| C47 | N46 | C49 | C39 | 179.9° | 179.9° |
| C47 | N46 | C49 | C50 | 78.3° | 90.0° |
| C47 | N46 | C39 | C43 | 32.4° | 179.5° |
| C47 | N46 | C39 | C40 | 146.9° | 0.0° |
| N46 | C47 | H41 | H42 | 119.8° | 120.0° |
| N46 | C47 | C48 | H43 | 180.0° | 60.0° |
| N46 | C47 | C48 | H44 | 60.0° | 180.0° |
| N46 | C47 | C48 | H45 | 60.0° | 60.0° |
| C47 | N46 | C49 | H46 | 161.5° | 30.0° |
| C47 | N46 | C49 | H47 | 41.9° | 150.0° |
| N46 | C49 | C50 | H46 | 120.2° | 120.0° |
| N46 | C49 | C50 | H47 | 120.2° | 120.0° |
| N46 | C49 | C50 | N51 | 158.3° | 180.0° |
| C49 | N46 | C39 | C43 | 147.7° | 0.5° |
| C49 | N46 | C39 | C40 | 33.0° | 180.0° |
| C49 | N46 | C47 | H41 | 28.2° | 30.1° |
| C49 | N46 | C47 | H42 | 148.0° | 150.0° |
| N46 | C49 | H46 | H47 | 119.4° | 120.1° |
| N46 | C49 | C50 | H48 | 38.3° | 60.0° |
| N46 | C49 | C50 | H49 | 81.8° | 60.1° |
| C50 | C49 | N46 | C39 | 101.6° | 90.0° |
| C49 | C50 | N51 | H48 | 119.9° | 120.0° |
| C49 | C50 | N51 | H49 | 119.9° | 119.9° |
| C50 | C49 | H46 | H47 | 119.4° | 120.0° |
| C49 | C50 | H48 | H49 | 120.2° | 120.0° |
| C49 | C50 | N51 | H50 | 180.0° | 180.0° |
| C49 | C50 | N51 | H51 | 60.0° | 56.0° |
| N46 | C39 | C43 | C40 | 179.4° | 179.5° |
| N46 | C39 | C43 | C42 | 179.3° | 179.7° |
| N46 | C39 | C40 | C41 | 179.8° | 180.0° |
| N46 | C39 | C40 | H33 | 0.2° | 0.6° |
| N46 | C39 | C43 | H34 | 0.7° | 0.5° |
| C39 | N46 | C47 | H41 | 151.7° | 150.0° |
| C39 | N46 | C47 | H42 | 31.9° | 30.0° |
| C39 | N46 | C49 | H46 | 18.6° | 150.0° |
| C39 | N46 | C49 | H47 | 138.2° | 29.9° |
| N51 | C50 | C49 | H46 | 81.5° | 60.0° |
| N51 | C50 | C49 | H47 | 38.1° | 60.0° |
| N51 | C50 | H48 | H49 | 120.2° | 120.0° |
| C50 | N51 | H50 | H51 | 120.0° | 124.0° |
| C39 | C43 | C42 | H34 | 180.0° | 179.8° |
| C39 | C43 | C42 | C45 | 179.6° | 180.0° |
| C39 | C43 | C42 | C38 | 0.9° | 0.1° |
| C43 | C39 | C40 | C41 | 0.5° | 0.5° |
| C43 | C39 | C40 | H33 | 179.5° | 180.0° |
| C42 | C43 | C39 | C40 | 0.1° | 0.2° |
| C43 | C42 | C45 | C38 | 178.7° | 179.9° |
| C43 | C42 | C38 | C41 | 1.2° | 0.1° |
| C43 | C42 | C38 | O37 | 178.2° | 179.7° |
| C43 | C42 | C45 | H38 | 89.3° | 90.0° |
| C43 | C42 | C45 | H39 | 150.6° | 29.9° |
| C43 | C42 | C45 | H40 | 30.6° | 150.0° |
| C39 | C40 | C41 | H33 | 180.0° | 179.4° |
| C39 | C40 | C41 | C38 | 0.2° | 0.5° |
| C39 | C40 | C41 | C44 | 179.5° | 179.5° |
| C40 | C39 | C43 | H34 | 179.9° | 180.0° |
| C45 | C42 | C38 | C41 | 179.9° | 180.0° |
| C45 | C42 | C38 | O37 | 3.0° | 0.2° |
| C45 | C42 | C43 | H34 | 0.3° | 0.2° |
| C42 | C45 | H38 | H39 | 120.0° | 120.0° |
| C42 | C45 | H38 | H40 | 120.0° | 120.0° |
| C42 | C45 | H39 | H40 | 120.0° | 120.0° |
| C42 | C38 | C41 | C40 | 0.7° | 0.2° |
| C42 | C38 | C41 | O37 | 177.0° | 179.8° |
| C42 | C38 | C41 | C44 | 179.6° | 179.8° |
| C42 | C38 | O37 | C35 | 96.0° | 90.2° |
| C38 | C42 | C43 | H34 | 179.1° | 179.7° |
| C38 | C42 | C45 | H38 | 89.4° | 90.0° |
| C38 | C42 | C45 | H39 | 30.7° | 150.0° |
| C38 | C42 | C45 | H40 | 150.7° | 30.0° |
| C40 | C41 | C38 | C44 | 179.7° | 180.0° |
| C40 | C41 | C38 | O37 | 177.7° | 180.0° |
| C40 | C41 | C44 | H35 | 90.2° | 90.0° |
| C40 | C41 | C44 | H36 | 149.9° | 30.0° |
| C40 | C41 | C44 | H37 | 29.8° | 150.0° |
| C41 | C38 | O37 | C35 | 81.1° | 90.0° |
| C38 | C41 | C40 | H33 | 179.8° | 180.0° |
| C38 | C41 | C44 | H35 | 90.2° | 90.0° |
| C38 | C41 | C44 | H36 | 29.8° | 150.0° |
| C38 | C41 | C44 | H37 | 149.8° | 30.0° |
| O37 | C38 | C41 | C44 | 2.6° | 0.0° |
| C38 | O37 | C35 | C34 | 179.5° | 180.0° |
| C38 | O37 | C35 | H31 | 60.2° | 60.0° |
| C38 | O37 | C35 | H32 | 61.2° | 60.0° |
| C29 | C30 | C31 | H27 | 180.0° | 179.9° |
| C30 | C29 | C28 | H26 | 180.0° | 180.0° |
| C29 | C30 | C31 | C32 | 0.2° | 0.1° |
| C30 | C29 | C28 | C27 | 180.0° | 180.0° |
| C30 | C29 | C28 | C33 | 0.3° | 0.2° |
| C29 | C30 | C31 | H28 | 179.8° | 179.9° |
| C31 | C30 | C29 | C28 | 0.3° | 0.1° |
| C30 | C31 | C32 | H28 | 180.0° | 180.0° |
| C30 | C31 | C32 | C33 | 0.6° | 0.2° |
| C31 | C30 | C29 | H26 | 179.7° | 180.0° |
| C30 | C31 | C32 | H29 | 179.3° | 180.0° |
| C44 | C41 | C40 | H33 | 0.5° | 0.0° |
| C41 | C44 | H35 | H36 | 120.0° | 120.0° |
| C41 | C44 | H35 | H37 | 120.0° | 120.0° |
| C41 | C44 | H36 | H37 | 120.0° | 119.9° |
| C29 | C28 | C27 | C33 | 179.7° | 179.8° |
| C29 | C28 | C33 | C32 | 0.1° | 0.5° |
| C29 | C28 | C27 | C24 | 87.0° | 89.8° |
| C29 | C28 | C27 | H24 | 152.6° | 150.3° |
| C29 | C28 | C27 | H25 | 33.4° | 30.2° |
| C28 | C29 | C30 | H27 | 179.7° | 180.0° |
| C29 | C28 | C33 | H30 | 179.9° | 179.7° |
| C31 | C32 | C33 | C28 | 0.6° | 0.5° |
| C31 | C32 | C33 | H29 | 180.0° | 179.7° |
| C32 | C31 | C30 | H27 | 179.8° | 180.0° |
| C31 | C32 | C33 | H30 | 179.4° | 179.7° |
| O37 | C35 | C34 | H31 | 119.3° | 120.0° |
| O37 | C35 | C34 | H32 | 119.3° | 119.9° |
| O37 | C35 | C34 | N25 | 11.3° | 180.0° |
| O37 | C35 | C34 | O36 | 169.2° | 0.0° |
| O37 | C35 | H31 | H32 | 122.0° | 119.9° |
| C27 | C28 | C33 | C32 | 179.6° | 179.7° |
| C28 | C27 | C24 | H24 | 120.4° | 120.0° |
| C28 | C27 | C24 | H25 | 120.3° | 120.0° |
| C28 | C27 | C24 | N25 | 67.6° | 65.0° |
| C28 | C27 | C24 | C22 | 173.0° | 175.0° |
| C28 | C27 | C24 | H21 | 52.2° | 55.0° |
| C28 | C27 | H24 | H25 | 118.9° | 120.0° |
| C27 | C28 | C29 | H26 | 0.1° | 0.1° |
| C27 | C28 | C33 | H30 | 0.4° | 0.1° |
| C28 | C33 | C32 | H30 | 180.0° | 179.8° |
| C33 | C28 | C27 | C24 | 93.3° | 90.1° |
| C33 | C28 | C27 | H24 | 27.1° | 29.9° |
| C33 | C28 | C27 | H25 | 146.4° | 150.0° |
| C33 | C28 | C29 | H26 | 179.7° | 179.8° |
| C28 | C33 | C32 | H29 | 179.4° | 179.8° |
| C35 | C34 | N25 | O36 | 179.5° | 180.0° |
| C35 | C34 | N25 | C24 | 179.7° | 180.0° |
| C35 | C34 | N25 | H22 | 0.3° | 0.0° |
| C34 | C35 | H31 | H32 | 122.0° | 120.1° |
| C33 | C32 | C31 | H28 | 179.3° | 179.8° |
| C27 | C24 | N25 | C34 | 136.2° | 85.0° |
| C27 | C24 | N25 | C22 | 122.4° | 120.0° |
| C27 | C24 | N25 | H21 | 118.8° | 120.0° |
| C27 | C24 | C22 | H21 | 120.8° | 120.0° |
| C27 | C24 | C22 | O26 | 28.9° | 55.0° |
| C27 | C24 | C22 | C21 | 84.5° | 65.0° |
| C27 | C24 | C22 | H20 | 155.8° | 175.0° |
| C27 | C24 | N25 | H22 | 43.8° | 95.0° |
| C24 | C27 | H24 | H25 | 118.9° | 120.0° |
| C34 | N25 | C24 | H22 | 180.0° | 180.0° |
| C34 | N25 | C24 | C22 | 101.5° | 155.0° |
| C34 | N25 | C24 | H21 | 17.4° | 35.0° |
| N25 | C34 | C35 | H31 | 130.6° | 60.0° |
| N25 | C34 | C35 | H32 | 108.1° | 60.0° |
| C24 | N25 | C34 | O36 | 0.2° | 0.0° |
| N25 | C24 | C22 | H21 | 119.7° | 120.0° |
| N25 | C24 | C22 | O26 | 90.5° | 65.0° |
| N25 | C24 | C22 | C21 | 156.0° | 175.0° |
| N25 | C24 | C22 | H20 | 36.3° | 55.0° |
| N25 | C24 | C27 | H24 | 172.1° | 55.0° |
| N25 | C24 | C27 | H25 | 52.8° | 175.0° |
| O36 | C34 | N25 | H22 | 179.8° | 180.0° |
| O36 | C34 | C35 | H31 | 49.9° | 120.0° |
| O36 | C34 | C35 | H32 | 71.5° | 120.0° |
| C24 | C22 | O26 | C21 | 114.9° | 120.0° |
| C24 | C22 | O26 | H20 | 126.0° | 120.0° |
| C24 | C22 | C21 | H20 | 119.6° | 120.0° |
| C24 | C22 | C21 | O23 | 91.0° | 115.0° |
| C24 | C22 | C21 | N14 | 86.7° | 65.0° |
| C22 | C24 | N25 | H22 | 78.6° | 25.0° |
| C24 | C22 | O26 | H23 | 102.3° | 60.0° |
| C22 | C24 | C27 | H24 | 52.7° | 65.0° |
| C22 | C24 | C27 | H25 | 66.6° | 55.0° |
| O26 | C22 | C21 | H20 | 120.3° | 120.0° |
| O26 | C22 | C21 | O23 | 29.1° | 5.0° |
| O26 | C22 | C21 | N14 | 153.2° | 175.0° |
| O26 | C22 | C24 | H21 | 149.8° | 175.0° |
| C22 | C21 | O23 | N14 | 177.8° | 180.0° |
| C22 | C21 | N14 | C13 | 2.7° | 0.0° |
| C22 | C21 | N14 | C15 | 179.3° | 180.0° |
| C21 | C22 | C24 | H21 | 36.3° | 55.0° |
| C21 | C22 | O26 | H23 | 12.5° | 60.0° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C3 | C2 | C1 | C6 | 4.9° | 0.1° |
| C2 | C3 | C4 | C5 | 12.3° | 0.1° |
| C3 | C2 | C1 | H1 | 175.2° | 179.8° |
| C2 | C3 | C4 | H4 | 167.7° | 180.0° |
| C1 | C2 | C3 | C4 | 12.0° | 0.0° |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C2 | C1 | C6 | C5 | 1.7° | 0.1° |
| C2 | C1 | C6 | C9 | 179.5° | 179.8° |
| C1 | C2 | C3 | H3 | 168.0° | 180.0° |
| O23 | C21 | N14 | C13 | 179.5° | 180.0° |
| O23 | C21 | N14 | C15 | 1.5° | 0.0° |
| O23 | C21 | C22 | H20 | 149.4° | 125.0° |
| C21 | N14 | C13 | C15 | 178.1° | 180.0° |
| C21 | N14 | C13 | S17 | 154.0° | 155.2° |
| C21 | N14 | C15 | C12 | 100.2° | 60.1° |
| C21 | N14 | C15 | C16 | 135.1° | 178.9° |
| C21 | N14 | C13 | H11 | 34.2° | 36.9° |
| C21 | N14 | C13 | H12 | 86.3° | 86.4° |
| C21 | N14 | C15 | H13 | 21.2° | 58.2° |
| N14 | C21 | C22 | H20 | 32.9° | 55.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 5.6° | 0.1° |
| C3 | C4 | C5 | C7 | 171.8° | 180.0° |
| C4 | C3 | C2 | H2 | 168.0° | 180.0° |
| C1 | C6 | C5 | C4 | 1.3° | 0.0° |
| C1 | C6 | C5 | C9 | 179.0° | 179.8° |
| C1 | C6 | C5 | C7 | 179.1° | 180.0° |
| C1 | C6 | C9 | N11 | 43.5° | 78.3° |
| C1 | C6 | C9 | C8 | 161.4° | 162.7° |
| C6 | C1 | C2 | H2 | 175.1° | 179.9° |
| C1 | C6 | C9 | H8 | 82.7° | 43.9° |
| N14 | C13 | S17 | H11 | 119.8° | 118.3° |
| N14 | C13 | S17 | H12 | 119.8° | 118.5° |
| C13 | N14 | C15 | C12 | 81.5° | 119.8° |
| C13 | N14 | C15 | C16 | 43.1° | 1.1° |
| N14 | C13 | S17 | C16 | 4.1° | 33.4° |
| N14 | C13 | H11 | H12 | 120.6° | 123.5° |
| C13 | N14 | C15 | H13 | 157.1° | 121.8° |
| C15 | N14 | C13 | S17 | 24.2° | 24.8° |
| N14 | C15 | C12 | O18 | 40.7° | 18.5° |
| N14 | C15 | C12 | C16 | 115.8° | 123.6° |
| N14 | C15 | C12 | H13 | 122.0° | 118.3° |
| N14 | C15 | C16 | H13 | 115.3° | 120.8° |
| N14 | C15 | C12 | N11 | 141.2° | 161.5° |
| N14 | C15 | C16 | S17 | 42.5° | 23.1° |
| N14 | C15 | C16 | C20 | 77.0° | 141.1° |
| N14 | C15 | C16 | C19 | 162.3° | 94.9° |
| C15 | N14 | C13 | H11 | 143.9° | 143.1° |
| C15 | N14 | C13 | H12 | 95.6° | 93.5° |
| C13 | S17 | C16 | C15 | 27.5° | 32.3° |
| C13 | S17 | C16 | C20 | 89.2° | 150.3° |
| C13 | S17 | C16 | C19 | 147.7° | 85.8° |
| S17 | C13 | H11 | H12 | 120.6° | 123.3° |
| C4 | C5 | C6 | C7 | 177.8° | 180.0° |
| C4 | C5 | C6 | C9 | 179.7° | 179.8° |
| C4 | C5 | C7 | C8 | 162.6° | 162.8° |
| C5 | C4 | C3 | H3 | 167.7° | 180.0° |
| C4 | C5 | C7 | H5 | 79.5° | 43.9° |
| C4 | C5 | C7 | H6 | 44.6° | 78.3° |
| C5 | C6 | C9 | N11 | 135.4° | 101.5° |
| C5 | C6 | C9 | C8 | 17.5° | 17.5° |
| C6 | C5 | C7 | C8 | 19.8° | 17.2° |
| C5 | C6 | C1 | H1 | 178.3° | 179.8° |
| C6 | C5 | C4 | H4 | 174.4° | 180.0° |
| C6 | C5 | C7 | H5 | 98.1° | 136.1° |
| C6 | C5 | C7 | H6 | 137.8° | 101.7° |
| C5 | C6 | C9 | H8 | 98.4° | 136.4° |
| C6 | C9 | N11 | C12 | 89.8° | 86.5° |
| C9 | C6 | C5 | C7 | 1.9° | 0.2° |
| C6 | C9 | N11 | C8 | 112.8° | 115.7° |
| C6 | C9 | N11 | H8 | 126.1° | 122.1° |
| C6 | C9 | C8 | H8 | 115.8° | 118.8° |
| C6 | C9 | C8 | O10 | 88.1° | 144.8° |
| C6 | C9 | C8 | C7 | 30.9° | 26.7° |
| C9 | C6 | C1 | H1 | 0.5° | 0.0° |
| C6 | C9 | C8 | H7 | 149.9° | 91.6° |
| C6 | C9 | N11 | H10 | 90.2° | 93.6° |
| O18 | C12 | C15 | N11 | 178.1° | 180.0° |
| O18 | C12 | C15 | C16 | 75.1° | 105.1° |
| O18 | C12 | N11 | C9 | 1.7° | 0.0° |
| O18 | C12 | N11 | H10 | 178.3° | 179.9° |
| O18 | C12 | C15 | H13 | 162.7° | 136.8° |
| C12 | C15 | C16 | H13 | 122.7° | 118.2° |
| C15 | C12 | N11 | C9 | 176.4° | 180.0° |
| C12 | C15 | C16 | S17 | 79.6° | 144.0° |
| C12 | C15 | C16 | C20 | 160.9° | 97.9° |
| C12 | C15 | C16 | C19 | 40.3° | 26.0° |
| C15 | C12 | N11 | H10 | 3.6° | 0.1° |
| C16 | C15 | C12 | N11 | 103.0° | 75.0° |
| C15 | C16 | S17 | C20 | 116.7° | 118.0° |
| C15 | C16 | S17 | C19 | 120.2° | 118.0° |
| C15 | C16 | C20 | C19 | 121.8° | 124.0° |
| C15 | C16 | C19 | H14 | 180.0° | 59.9° |
| C15 | C16 | C19 | H15 | 60.0° | 180.0° |
| C15 | C16 | C19 | H16 | 60.0° | 60.0° |
| C15 | C16 | C20 | H17 | 180.0° | 60.0° |
| C15 | C16 | C20 | H18 | 60.0° | 180.0° |
| C15 | C16 | C20 | H19 | 60.0° | 60.0° |
| C12 | N11 | C9 | H10 | 180.0° | 179.9° |
| C12 | N11 | C9 | C8 | 157.5° | 157.8° |
| C12 | N11 | C9 | H8 | 36.3° | 35.6° |
| N11 | C12 | C15 | H13 | 19.3° | 43.2° |
| C5 | C7 | C8 | C9 | 31.0° | 26.6° |
| C5 | C7 | C8 | O10 | 90.4° | 144.8° |
| C5 | C7 | C8 | H5 | 117.9° | 118.9° |
| C5 | C7 | C8 | H6 | 117.9° | 118.9° |
| C7 | C5 | C4 | H4 | 8.2° | 0.0° |
| C5 | C7 | H5 | H6 | 125.7° | 122.1° |
| C5 | C7 | C8 | H7 | 150.2° | 91.9° |
| N11 | C9 | C8 | H8 | 121.3° | 122.3° |
| N11 | C9 | C8 | O10 | 34.8° | 25.9° |
| N11 | C9 | C8 | C7 | 153.8° | 92.2° |
| N11 | C9 | C8 | H7 | 87.2° | 149.5° |
| S17 | C16 | C20 | C19 | 123.9° | 124.0° |
| C16 | S17 | C13 | H11 | 115.7° | 151.7° |
| C16 | S17 | C13 | H12 | 123.9° | 85.0° |
| S17 | C16 | C15 | H13 | 157.7° | 97.7° |
| S17 | C16 | C19 | H14 | 64.2° | 171.9° |
| S17 | C16 | C19 | H15 | 55.8° | 68.0° |
| S17 | C16 | C19 | H16 | 175.7° | 52.0° |
| S17 | C16 | C20 | H17 | 65.7° | 52.0° |
| S17 | C16 | C20 | H18 | 174.3° | 68.0° |
| S17 | C16 | C20 | H19 | 54.3° | 172.0° |
| C9 | C8 | O10 | C7 | 119.9° | 112.9° |
| C9 | C8 | O10 | H7 | 121.5° | 123.7° |
| C9 | C8 | C7 | H7 | 119.2° | 118.5° |
| C9 | C8 | C7 | H5 | 87.0° | 145.4° |
| C9 | C8 | C7 | H6 | 148.9° | 92.3° |
| C9 | C8 | O10 | H9 | 180.0° | 174.4° |
| C8 | C9 | N11 | H10 | 22.5° | 22.1° |
| C20 | C16 | C15 | H13 | 38.2° | 20.3° |
| C20 | C16 | C19 | H14 | 60.3° | 64.1° |
| C20 | C16 | C19 | H15 | 179.7° | 56.0° |
| C20 | C16 | C19 | H16 | 59.7° | 176.0° |
| C16 | C20 | H17 | H18 | 120.0° | 120.0° |
| C16 | C20 | H17 | H19 | 120.0° | 119.9° |
| C16 | C20 | H18 | H19 | 120.0° | 120.0° |
| C19 | C16 | C15 | H13 | 82.4° | 144.2° |
| C16 | C19 | H14 | H15 | 120.0° | 120.1° |
| C16 | C19 | H14 | H16 | 120.0° | 119.9° |
| C16 | C19 | H15 | H16 | 120.0° | 120.0° |
| C19 | C16 | C20 | H17 | 58.2° | 176.0° |
| C19 | C16 | C20 | H18 | 61.8° | 56.0° |
| C19 | C16 | C20 | H19 | 178.2° | 64.0° |
| O10 | C8 | C7 | H7 | 119.5° | 123.3° |
| O10 | C8 | C7 | H5 | 151.7° | 96.4° |
| O10 | C8 | C7 | H6 | 27.6° | 25.9° |
| O10 | C8 | C9 | H8 | 156.1° | 96.4° |
| C8 | C7 | H5 | H6 | 125.8° | 122.2° |
| C7 | C8 | C9 | H8 | 84.9° | 145.5° |
| C7 | C8 | O10 | H9 | 60.1° | 61.5° |
| H1 | C1 | C2 | H2 | 4.8° | 0.2° |
| H2 | C2 | C3 | H3 | 12.0° | 0.0° |
| H3 | C3 | C4 | H4 | 12.3° | 0.0° |
| H5 | C7 | C8 | H7 | 32.2° | 27.0° |
| H6 | C7 | C8 | H7 | 91.9° | 149.2° |
| H7 | C8 | C9 | H8 | 34.1° | 27.2° |
| H7 | C8 | O10 | H9 | 58.5° | 61.9° |
| H8 | C9 | N11 | H10 | 143.7° | 144.3° |
| H14 | C19 | H15 | H16 | 120.0° | 120.0° |
| H17 | C20 | H18 | H19 | 120.0° | 120.1° |
| H20 | C22 | C24 | H21 | 83.4° | 65.0° |
| H20 | C22 | O26 | H23 | 131.7° | 180.0° |
| H21 | C24 | N25 | H22 | 162.6° | 145.0° |
| H21 | C24 | C27 | H24 | 68.2° | 175.0° |
| H21 | C24 | C27 | H25 | 172.5° | 65.0° |
| H26 | C29 | C30 | H27 | 0.3° | 0.0° |
| H27 | C30 | C31 | H28 | 0.2° | 0.0° |
| H28 | C31 | C32 | H29 | 0.7° | 0.0° |
| H29 | C32 | C33 | H30 | 0.6° | 0.0° |
| H35 | C44 | H36 | H37 | 120.0° | 120.0° |
| H38 | C45 | H39 | H40 | 120.0° | 120.0° |
| H41 | C47 | C48 | H43 | 59.9° | 60.1° |
| H41 | C47 | C48 | H44 | 60.1° | 59.9° |
| H41 | C47 | C48 | H45 | 179.9° | 180.0° |
| H42 | C47 | C48 | H43 | 59.9° | 180.0° |
| H42 | C47 | C48 | H44 | 179.9° | 60.0° |
| H42 | C47 | C48 | H45 | 60.1° | 60.0° |
| H43 | C48 | H44 | H45 | 120.0° | 120.0° |
| H46 | C49 | C50 | H48 | 158.5° | NaN° |
| H46 | C49 | C50 | H49 | 38.4° | 59.9° |
| H47 | C49 | C50 | H48 | 81.9° | 60.0° |
| H47 | C49 | C50 | H49 | 158.0° | 180.0° |
| H48 | C50 | N51 | H50 | 60.0° | 60.0° |
| H48 | C50 | N51 | H51 | 179.9° | 176.0° |
| H49 | C50 | N51 | H50 | 60.1° | 60.1° |
| H49 | C50 | N51 | H51 | 59.9° | 63.9° |
