PRD_000583
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C42 | sing | 1.35Å | 1.34Å | |
| S1 | C18 | sing | 1.84Å | 1.75Å | |
| S1 | C19 | sing | 1.84Å | 1.75Å | |
| F2 | C46 | sing | 1.35Å | 1.34Å | |
| N2 | C12 | sing | 1.35Å | 1.34Å | |
| N2 | C13 | sing | 1.47Å | 1.45Å | |
| O2 | C21 | sing | 1.43Å | 1.43Å | |
| O2 | C45 | sing | 1.36Å | 1.38Å | |
| N3 | C16 | sing | 1.35Å | 1.34Å | |
| N3 | C17 | sing | 1.45Å | 1.48Å | |
| N3 | C19 | sing | 1.48Å | 1.47Å | |
| O3 | C16 | doub | 1.21Å | 1.22Å | |
| N4 | C20 | sing | 1.35Å | 1.34Å | |
| N4 | C31 | sing | 1.47Å | 1.45Å | |
| O4 | C20 | doub | 1.21Å | 1.23Å | |
| O5 | C14 | sing | 1.43Å | 1.43Å | |
| O7 | C35 | sing | 1.43Å | 1.43Å | |
| O8 | C12 | doub | 1.21Å | 1.22Å | |
| C12 | C21 | sing | 1.51Å | 1.51Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C13 | C15 | sing | 1.53Å | 1.53Å | |
| C14 | C16 | sing | 1.51Å | 1.51Å | |
| C15 | C22 | sing | 1.51Å | 1.51Å | |
| C17 | C18 | sing | 1.55Å | 1.54Å | |
| C17 | C20 | sing | 1.51Å | 1.51Å | |
| C18 | C29 | sing | 1.53Å | 1.52Å | |
| C18 | C30 | sing | 1.53Å | 1.53Å | |
| C22 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C31 | C32 | sing | 1.51Å | 1.47Å | |
| C31 | C35 | sing | 1.54Å | 1.53Å | |
| C32 | C33 | doub | 1.38Å | 1.39Å | Aromatic |
| C32 | C36 | sing | 1.38Å | 1.37Å | Aromatic |
| C33 | C34 | sing | 1.38Å | 1.39Å | Aromatic |
| C34 | C38 | doub | 1.38Å | 1.40Å | Aromatic |
| C35 | C39 | sing | 1.54Å | 1.52Å | |
| C36 | C37 | doub | 1.38Å | 1.39Å | Aromatic |
| C36 | C39 | sing | 1.51Å | 1.50Å | |
| C37 | C38 | sing | 1.38Å | 1.39Å | Aromatic |
| C40 | C41 | doub | 1.38Å | 1.39Å | Aromatic |
| C40 | C47 | sing | 1.38Å | 1.39Å | Aromatic |
| C41 | C42 | sing | 1.38Å | 1.39Å | Aromatic |
| C42 | C45 | doub | 1.39Å | 1.39Å | Aromatic |
| C45 | C46 | sing | 1.39Å | 1.39Å | Aromatic |
| C46 | C47 | doub | 1.38Å | 1.39Å | Aromatic |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| O7 | HO7 | sing | 0.97Å | 0.95Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C29 | H29 | sing | 1.09Å | 1.10Å | |
| C29 | H29A | sing | 1.09Å | 1.10Å | |
| C29 | H29B | sing | 1.09Å | 1.10Å | |
| C30 | H30 | sing | 1.09Å | 1.10Å | |
| C30 | H30A | sing | 1.09Å | 1.10Å | |
| C30 | H30B | sing | 1.09Å | 1.10Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| C33 | H33 | sing | 1.08Å | 1.08Å | |
| C34 | H34 | sing | 1.08Å | 1.08Å | |
| C35 | H35 | sing | 1.09Å | 1.10Å | |
| C37 | H37 | sing | 1.08Å | 1.08Å | |
| C38 | H38 | sing | 1.08Å | 1.08Å | |
| C39 | H39 | sing | 1.09Å | 1.10Å | |
| C39 | H39A | sing | 1.09Å | 1.10Å | |
| C40 | H40 | sing | 1.08Å | 1.08Å | |
| C41 | H41 | sing | 1.08Å | 1.08Å | |
| C47 | H47 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C42 | C41 | 119.1° | 120.0° |
| F1 | C42 | C45 | 120.9° | 120.1° |
| C18 | S1 | C19 | 98.7° | 93.9° |
| S1 | C18 | C17 | 102.3° | 101.3° |
| S1 | C18 | C29 | 110.0° | 111.0° |
| S1 | C18 | C30 | 110.9° | 111.1° |
| S1 | C19 | N3 | 106.2° | 102.6° |
| S1 | C19 | H19 | 110.6° | 110.8° |
| S1 | C19 | H19A | 110.6° | 110.8° |
| F2 | C46 | C45 | 120.1° | 120.1° |
| F2 | C46 | C47 | 119.6° | 120.0° |
| C12 | N2 | C13 | 121.6° | 120.0° |
| N2 | C12 | O8 | 123.2° | 120.0° |
| N2 | C12 | C21 | 117.9° | 120.0° |
| C12 | N2 | HN2 | 119.2° | 120.0° |
| N2 | C13 | C14 | 108.2° | 109.5° |
| N2 | C13 | C15 | 110.2° | 109.5° |
| C13 | N2 | HN2 | 119.2° | 120.0° |
| N2 | C13 | H13 | 111.3° | 109.4° |
| C21 | O2 | C45 | 117.7° | 117.0° |
| O2 | C21 | C12 | 111.9° | 109.5° |
| O2 | C21 | H21 | 108.7° | 109.4° |
| O2 | C21 | H21A | 108.7° | 109.5° |
| O2 | C45 | C42 | 120.6° | 120.0° |
| O2 | C45 | C46 | 119.6° | 120.1° |
| C16 | N3 | C17 | 120.4° | 122.4° |
| C16 | N3 | C19 | 126.4° | 122.4° |
| N3 | C16 | O3 | 122.5° | 120.0° |
| N3 | C16 | C14 | 118.1° | 120.0° |
| C17 | N3 | C19 | 113.2° | 115.2° |
| N3 | C17 | C18 | 112.0° | 113.2° |
| N3 | C17 | C20 | 112.8° | 108.8° |
| N3 | C17 | H17 | 106.1° | 108.8° |
| N3 | C19 | H19 | 110.6° | 110.8° |
| N3 | C19 | H19A | 110.6° | 110.8° |
| O3 | C16 | C14 | 119.4° | 120.0° |
| C20 | N4 | C31 | 122.4° | 120.0° |
| N4 | C20 | O4 | 124.8° | 120.0° |
| N4 | C20 | C17 | 114.7° | 120.0° |
| C20 | N4 | HN4 | 118.8° | 120.1° |
| N4 | C31 | C32 | 111.6° | 110.3° |
| N4 | C31 | C35 | 114.0° | 110.3° |
| C31 | N4 | HN4 | 118.8° | 119.9° |
| N4 | C31 | H31 | 102.7° | 110.3° |
| O4 | C20 | C17 | 120.6° | 120.0° |
| O5 | C14 | C13 | 110.5° | 109.5° |
| O5 | C14 | C16 | 108.6° | 109.5° |
| C14 | O5 | HO5 | 109.5° | 114.0° |
| O5 | C14 | H14 | 111.1° | 109.5° |
| O7 | C35 | C31 | 110.4° | 110.8° |
| O7 | C35 | C39 | 107.4° | 110.8° |
| C35 | O7 | HO7 | 109.5° | 114.0° |
| O7 | C35 | H35 | 109.6° | 110.8° |
| O8 | C12 | C21 | 118.9° | 120.0° |
| C12 | C21 | H21 | 108.7° | 109.5° |
| C12 | C21 | H21A | 108.7° | 109.5° |
| C14 | C13 | C15 | 113.5° | 109.5° |
| C13 | C14 | C16 | 114.1° | 109.4° |
| C14 | C13 | H13 | 107.8° | 109.5° |
| C13 | C14 | H14 | 105.2° | 109.5° |
| C13 | C15 | C22 | 110.0° | 109.5° |
| C15 | C13 | H13 | 105.8° | 109.5° |
| C13 | C15 | H15 | 109.3° | 109.5° |
| C13 | C15 | H15A | 109.3° | 109.5° |
| C16 | C14 | H14 | 107.3° | 109.5° |
| C15 | C22 | C23 | 120.4° | 120.0° |
| C15 | C22 | C27 | 119.6° | 120.0° |
| C22 | C15 | H15 | 109.3° | 109.4° |
| C22 | C15 | H15A | 109.3° | 109.5° |
| C18 | C17 | C20 | 111.7° | 108.7° |
| C17 | C18 | C29 | 108.2° | 111.1° |
| C17 | C18 | C30 | 115.8° | 111.1° |
| C18 | C17 | H17 | 107.3° | 108.8° |
| C20 | C17 | H17 | 106.5° | 108.5° |
| C29 | C18 | C30 | 109.4° | 111.0° |
| C18 | C29 | H29 | 109.5° | 109.5° |
| C18 | C29 | H29A | 109.5° | 109.5° |
| C18 | C29 | H29B | 109.5° | 109.5° |
| C18 | C30 | H30 | 109.5° | 109.4° |
| C18 | C30 | H30A | 109.5° | 109.4° |
| C18 | C30 | H30B | 109.5° | 109.5° |
| C23 | C22 | C27 | 120.1° | 120.0° |
| C22 | C23 | C24 | 119.9° | 120.0° |
| C22 | C23 | H23 | 120.0° | 120.1° |
| C22 | C27 | C26 | 120.1° | 120.0° |
| C22 | C27 | H27 | 119.9° | 120.0° |
| C23 | C24 | C25 | 120.0° | 120.0° |
| C24 | C23 | H23 | 120.1° | 120.0° |
| C23 | C24 | H24 | 120.0° | 120.0° |
| C24 | C25 | C26 | 120.3° | 120.0° |
| C25 | C24 | H24 | 120.0° | 120.0° |
| C24 | C25 | H25 | 119.8° | 120.0° |
| C25 | C26 | C27 | 119.6° | 120.0° |
| C26 | C25 | H25 | 119.8° | 120.0° |
| C25 | C26 | H26 | 120.2° | 120.0° |
| C27 | C26 | H26 | 120.2° | 120.0° |
| C26 | C27 | H27 | 119.9° | 120.0° |
| C32 | C31 | C35 | 101.4° | 105.2° |
| C31 | C32 | C33 | 126.8° | 130.4° |
| C31 | C32 | C36 | 111.5° | 109.7° |
| C32 | C31 | H31 | 115.0° | 110.3° |
| C31 | C35 | C39 | 107.5° | 102.4° |
| C35 | C31 | H31 | 112.6° | 110.4° |
| C31 | C35 | H35 | 109.5° | 110.8° |
| C33 | C32 | C36 | 121.8° | 119.9° |
| C32 | C33 | C34 | 116.5° | 120.2° |
| C32 | C33 | H33 | 121.7° | 119.9° |
| C32 | C36 | C37 | 122.5° | 119.8° |
| C32 | C36 | C39 | 111.7° | 109.7° |
| C33 | C34 | C38 | 121.7° | 120.0° |
| C34 | C33 | H33 | 121.8° | 119.9° |
| C33 | C34 | H34 | 119.2° | 120.0° |
| C34 | C38 | C37 | 121.1° | 119.9° |
| C38 | C34 | H34 | 119.2° | 120.0° |
| C34 | C38 | H38 | 119.4° | 120.0° |
| C35 | C39 | C36 | 100.6° | 105.2° |
| C39 | C35 | H35 | 112.4° | 111.0° |
| C35 | C39 | H39 | 112.5° | 110.4° |
| C35 | C39 | H39A | 112.6° | 110.3° |
| C37 | C36 | C39 | 125.8° | 130.5° |
| C36 | C37 | C38 | 116.5° | 120.2° |
| C36 | C37 | H37 | 121.7° | 119.8° |
| C36 | C39 | H39 | 112.6° | 110.3° |
| C36 | C39 | H39A | 112.5° | 110.2° |
| C38 | C37 | H37 | 121.8° | 119.9° |
| C37 | C38 | H38 | 119.4° | 120.0° |
| C41 | C40 | C47 | 119.9° | 120.1° |
| C40 | C41 | C42 | 120.0° | 120.0° |
| C41 | C40 | H40 | 120.0° | 119.9° |
| C40 | C41 | H41 | 120.0° | 119.9° |
| C40 | C47 | C46 | 120.0° | 120.1° |
| C47 | C40 | H40 | 120.1° | 120.0° |
| C40 | C47 | H47 | 120.0° | 120.0° |
| C41 | C42 | C45 | 120.0° | 119.9° |
| C42 | C41 | H41 | 120.0° | 120.0° |
| C42 | C45 | C46 | 119.9° | 119.9° |
| C45 | C46 | C47 | 120.2° | 119.9° |
| C46 | C47 | H47 | 120.0° | 120.0° |
| H15 | C15 | H15A | 109.6° | 109.5° |
| H19 | C19 | H19A | 108.4° | 110.8° |
| H21 | C21 | H21A | 110.3° | 109.4° |
| H29 | C29 | H29A | 109.5° | 109.4° |
| H29 | C29 | H29B | 109.5° | 109.5° |
| H29A | C29 | H29B | 109.5° | 109.4° |
| H30 | C30 | H30A | 109.5° | 109.4° |
| H30 | C30 | H30B | 109.5° | 109.6° |
| H30A | C30 | H30B | 109.5° | 109.5° |
| H39 | C39 | H39A | 106.2° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C42 | C45 | O2 | 0.6° | 0.0° |
| F1 | C42 | C41 | C40 | 179.6° | 179.9° |
| F1 | C42 | C41 | C45 | 179.8° | 179.9° |
| F1 | C42 | C45 | C46 | 179.8° | 179.9° |
| F1 | C42 | C41 | H41 | 0.4° | 0.0° |
| S1 | C18 | C17 | N3 | 26.3° | 23.2° |
| C18 | S1 | C19 | N3 | 18.6° | 33.4° |
| S1 | C18 | C17 | C29 | 116.1° | 118.0° |
| S1 | C18 | C17 | C30 | 120.7° | 118.0° |
| S1 | C18 | C17 | C20 | 101.3° | 144.1° |
| S1 | C18 | C29 | C30 | 122.0° | 124.0° |
| S1 | C18 | C17 | H17 | 142.3° | 97.9° |
| C18 | S1 | C19 | H19 | 138.6° | 84.8° |
| C18 | S1 | C19 | H19A | 101.4° | 151.8° |
| S1 | C18 | C29 | H29 | 180.0° | 61.5° |
| S1 | C18 | C29 | H29A | 60.0° | 178.5° |
| S1 | C18 | C29 | H29B | 60.0° | 58.6° |
| S1 | C18 | C30 | H30 | 180.0° | 58.6° |
| S1 | C18 | C30 | H30A | 60.0° | 178.5° |
| S1 | C18 | C30 | H30B | 60.0° | 61.5° |
| S1 | C19 | N3 | C16 | 175.2° | 155.2° |
| S1 | C19 | N3 | C17 | 4.4° | 24.8° |
| S1 | C19 | N3 | H19 | 120.0° | 118.3° |
| S1 | C19 | N3 | H19A | 120.0° | 118.3° |
| C19 | S1 | C18 | C17 | 25.7° | 32.3° |
| C19 | S1 | C18 | C29 | 89.2° | 150.3° |
| C19 | S1 | C18 | C30 | 149.7° | 85.8° |
| S1 | C19 | H19 | H19A | 121.3° | 123.4° |
| F2 | C46 | C45 | O2 | 0.6° | 0.0° |
| F2 | C46 | C47 | C40 | 179.8° | 180.0° |
| F2 | C46 | C45 | C42 | 179.8° | 180.0° |
| F2 | C46 | C45 | C47 | 179.6° | 180.0° |
| F2 | C46 | C47 | H47 | 0.2° | 0.0° |
| C12 | N2 | C13 | HN2 | 180.0° | 180.0° |
| N2 | C12 | C21 | O2 | 11.8° | 180.0° |
| N2 | C12 | O8 | C21 | 179.8° | 179.9° |
| C12 | N2 | C13 | C14 | 101.0° | 155.0° |
| C12 | N2 | C13 | C15 | 134.3° | 85.0° |
| C12 | N2 | C13 | H13 | 17.3° | 35.0° |
| N2 | C12 | C21 | H21 | 131.8° | 60.0° |
| N2 | C12 | C21 | H21A | 108.2° | 60.0° |
| N2 | C13 | C14 | O5 | 90.6° | 65.0° |
| C13 | N2 | C12 | O8 | 8.9° | 0.0° |
| C13 | N2 | C12 | C21 | 170.9° | 180.0° |
| N2 | C13 | C14 | C15 | 122.7° | 120.0° |
| N2 | C13 | C14 | H13 | 120.5° | 120.0° |
| N2 | C13 | C15 | H13 | 120.4° | 119.9° |
| N2 | C13 | C14 | C16 | 146.7° | 175.0° |
| N2 | C13 | C15 | C22 | 61.7° | 65.0° |
| N2 | C13 | C14 | H14 | 29.4° | 55.0° |
| N2 | C13 | C15 | H15 | 58.3° | 55.0° |
| N2 | C13 | C15 | H15A | 178.3° | 175.0° |
| O2 | C21 | C12 | O8 | 168.4° | 0.1° |
| O2 | C21 | C12 | H21 | 120.0° | 120.0° |
| O2 | C21 | C12 | H21A | 120.0° | 120.0° |
| C21 | O2 | C45 | C42 | 75.3° | 90.0° |
| C21 | O2 | C45 | C46 | 103.9° | 90.0° |
| O2 | C21 | H21 | H21A | 119.0° | 120.0° |
| C45 | O2 | C21 | C12 | 159.3° | 180.0° |
| O2 | C45 | C42 | C41 | 179.6° | 180.0° |
| O2 | C45 | C42 | C46 | 179.2° | 180.0° |
| O2 | C45 | C46 | C47 | 179.8° | 180.0° |
| C45 | O2 | C21 | H21 | 80.8° | 60.0° |
| C45 | O2 | C21 | H21A | 39.3° | 59.9° |
| C16 | N3 | C17 | C19 | 179.7° | 180.0° |
| N3 | C16 | O3 | C14 | 178.2° | 179.9° |
| N3 | C16 | C14 | O5 | 140.3° | 175.0° |
| N3 | C16 | C14 | C13 | 95.9° | 65.0° |
| C16 | N3 | C17 | C18 | 165.4° | 179.0° |
| C16 | N3 | C17 | C20 | 67.6° | 60.1° |
| N3 | C16 | C14 | H14 | 20.2° | 54.9° |
| C16 | N3 | C17 | H17 | 48.6° | 57.9° |
| C16 | N3 | C19 | H19 | 55.2° | 86.5° |
| C16 | N3 | C19 | H19A | 64.8° | 36.9° |
| C17 | N3 | C16 | O3 | 2.7° | 0.0° |
| N3 | C17 | C20 | N4 | 136.9° | 161.5° |
| N3 | C17 | C20 | O4 | 43.5° | 18.5° |
| C17 | N3 | C16 | C14 | 175.5° | 179.9° |
| N3 | C17 | C18 | C20 | 127.6° | 120.9° |
| N3 | C17 | C18 | H17 | 116.0° | 121.0° |
| N3 | C17 | C20 | H17 | 115.9° | 118.2° |
| N3 | C17 | C18 | C29 | 89.8° | 141.1° |
| N3 | C17 | C18 | C30 | 147.0° | 94.9° |
| C17 | N3 | C19 | H19 | 124.4° | 93.5° |
| C17 | N3 | C19 | H19A | 115.6° | 143.1° |
| C19 | N3 | C16 | O3 | 177.0° | 179.9° |
| C19 | N3 | C16 | C14 | 4.9° | 0.0° |
| C19 | N3 | C17 | C18 | 14.9° | 1.0° |
| C19 | N3 | C17 | C20 | 112.1° | 119.9° |
| C19 | N3 | C17 | H17 | 131.7° | 122.0° |
| N3 | C19 | H19 | H19A | 121.3° | 123.4° |
| O3 | C16 | C14 | O5 | 37.9° | 4.9° |
| O3 | C16 | C14 | C13 | 85.8° | 115.1° |
| O3 | C16 | C14 | H14 | 158.1° | 125.0° |
| C20 | N4 | C31 | HN4 | 180.0° | 179.9° |
| N4 | C20 | O4 | C17 | 179.6° | 180.0° |
| N4 | C20 | C17 | C18 | 95.9° | 74.9° |
| C20 | N4 | C31 | C32 | 110.4° | 86.4° |
| C20 | N4 | C31 | C35 | 135.4° | 157.8° |
| N4 | C20 | C17 | H17 | 20.9° | 43.3° |
| C20 | N4 | C31 | H31 | 13.3° | 35.6° |
| C31 | N4 | C20 | O4 | 19.9° | 0.0° |
| N4 | C31 | C35 | O7 | 29.5° | 25.6° |
| C31 | N4 | C20 | C17 | 159.7° | 180.0° |
| N4 | C31 | C32 | C35 | 121.8° | 118.9° |
| N4 | C31 | C32 | H31 | 116.4° | 122.0° |
| N4 | C31 | C35 | H31 | 116.5° | 122.1° |
| N4 | C31 | C32 | C33 | 41.8° | 78.3° |
| N4 | C31 | C32 | C36 | 138.5° | 101.8° |
| N4 | C31 | C35 | C39 | 146.4° | 92.5° |
| N4 | C31 | C35 | H35 | 91.2° | 149.0° |
| O4 | C20 | C17 | C18 | 83.7° | 105.1° |
| O4 | C20 | N4 | HN4 | 160.1° | 179.9° |
| O4 | C20 | C17 | H17 | 159.4° | 136.7° |
| O5 | C14 | C13 | C16 | 122.7° | 120.0° |
| O5 | C14 | C13 | H14 | 120.0° | 120.0° |
| O5 | C14 | C13 | C15 | 32.0° | 55.0° |
| O5 | C14 | C16 | H14 | 120.1° | 120.0° |
| O5 | C14 | C13 | H13 | 148.8° | 175.0° |
| O7 | C35 | C31 | C32 | 90.6° | 144.6° |
| O7 | C35 | C31 | C39 | 116.9° | 118.2° |
| O7 | C35 | C31 | H35 | 120.7° | 123.4° |
| O7 | C35 | C39 | H35 | 120.6° | 123.5° |
| O7 | C35 | C39 | C36 | 93.2° | 144.6° |
| O7 | C35 | C31 | H31 | 146.0° | 96.5° |
| O7 | C35 | C39 | H39 | 26.8° | 25.6° |
| O7 | C35 | C39 | H39A | 146.8° | 96.5° |
| O8 | C12 | N2 | HN2 | 171.1° | 180.0° |
| O8 | C12 | C21 | H21 | 48.4° | 120.0° |
| O8 | C12 | C21 | H21A | 71.6° | 120.0° |
| C21 | C12 | N2 | HN2 | 9.1° | 0.1° |
| C12 | C21 | H21 | H21A | 119.0° | 120.0° |
| C14 | C13 | C15 | H13 | 118.0° | 120.1° |
| C13 | C14 | C16 | H14 | 116.1° | 120.0° |
| C14 | C13 | C15 | C22 | 176.7° | 175.0° |
| C14 | C13 | N2 | HN2 | 79.0° | 25.0° |
| C13 | C14 | O5 | HO5 | 109.8° | 59.9° |
| C14 | C13 | C15 | H15 | 63.3° | 65.0° |
| C14 | C13 | C15 | H15A | 56.7° | 55.0° |
| C15 | C13 | C14 | C16 | 90.7° | 65.0° |
| C13 | C15 | C22 | H15 | 120.0° | 120.0° |
| C13 | C15 | C22 | H15A | 120.0° | 120.0° |
| C13 | C15 | C22 | C23 | 79.6° | 90.0° |
| C13 | C15 | C22 | C27 | 100.3° | 90.3° |
| C15 | C13 | N2 | HN2 | 45.7° | 95.0° |
| C15 | C13 | C14 | H14 | 152.0° | 175.0° |
| C13 | C15 | H15 | H15A | 119.7° | 120.0° |
| C16 | C14 | O5 | HO5 | 16.1° | 60.0° |
| C16 | C14 | C13 | H13 | 26.1° | 55.1° |
| C15 | C22 | C23 | C27 | 179.9° | 179.8° |
| C15 | C22 | C23 | C24 | 179.9° | 180.0° |
| C15 | C22 | C27 | C26 | 179.6° | 179.7° |
| C22 | C15 | C13 | H13 | 58.7° | 55.0° |
| C22 | C15 | H15 | H15A | 119.8° | 120.0° |
| C15 | C22 | C23 | H23 | 0.1° | 0.0° |
| C15 | C22 | C27 | H27 | 0.4° | 0.0° |
| C18 | C17 | C20 | H17 | 116.9° | 118.2° |
| C17 | C18 | C29 | C30 | 127.0° | 124.1° |
| C17 | C18 | C29 | H29 | 69.0° | 173.4° |
| C17 | C18 | C29 | H29A | 51.0° | 66.6° |
| C17 | C18 | C29 | H29B | 171.0° | 53.3° |
| C17 | C18 | C30 | H30 | 64.1° | 53.3° |
| C17 | C18 | C30 | H30A | 175.9° | 66.6° |
| C17 | C18 | C30 | H30B | 55.9° | 173.4° |
| C20 | C17 | C18 | C29 | 142.6° | 97.9° |
| C20 | C17 | C18 | C30 | 19.4° | 26.1° |
| C17 | C20 | N4 | HN4 | 20.3° | 0.0° |
| C29 | C18 | C17 | H17 | 26.2° | 20.1° |
| C18 | C29 | H29 | H29A | 120.0° | 120.0° |
| C18 | C29 | H29 | H29B | 120.0° | 120.1° |
| C18 | C29 | H29A | H29B | 120.0° | 120.0° |
| C29 | C18 | C30 | H30 | 58.5° | 177.4° |
| C29 | C18 | C30 | H30A | 61.5° | 57.5° |
| C29 | C18 | C30 | H30B | 178.5° | 62.5° |
| C30 | C18 | C17 | H17 | 97.0° | 144.1° |
| C30 | C18 | C29 | H29 | 58.0° | 62.5° |
| C30 | C18 | C29 | H29A | 178.0° | 57.4° |
| C30 | C18 | C29 | H29B | 62.0° | 177.4° |
| C18 | C30 | H30 | H30A | 120.0° | 119.9° |
| C18 | C30 | H30 | H30B | 120.0° | 120.0° |
| C18 | C30 | H30A | H30B | 120.0° | 120.0° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.6° | 0.0° |
| C23 | C22 | C27 | C26 | 0.3° | 0.5° |
| C23 | C22 | C15 | H15 | 160.4° | 30.0° |
| C23 | C22 | C15 | H15A | 40.4° | 150.0° |
| C22 | C23 | C24 | H24 | 179.4° | 179.9° |
| C23 | C22 | C27 | H27 | 179.7° | 179.8° |
| C27 | C22 | C23 | C24 | 0.2° | 0.2° |
| C22 | C27 | C26 | C25 | 0.5° | 0.5° |
| C22 | C27 | C26 | H27 | 180.0° | 179.7° |
| C27 | C22 | C15 | H15 | 19.7° | 149.8° |
| C27 | C22 | C15 | H15A | 139.7° | 29.8° |
| C27 | C22 | C23 | H23 | 179.8° | 179.8° |
| C22 | C27 | C26 | H26 | 179.6° | 179.7° |
| C23 | C24 | C25 | H24 | 180.0° | 179.9° |
| C23 | C24 | C25 | C26 | 0.4° | 0.1° |
| C23 | C24 | C25 | H25 | 179.5° | 179.9° |
| C24 | C25 | C26 | H25 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.1° | 0.2° |
| C25 | C24 | C23 | H23 | 179.4° | 180.0° |
| C24 | C25 | C26 | H26 | 179.9° | 180.0° |
| C25 | C26 | C27 | H26 | 180.0° | 179.8° |
| C26 | C25 | C24 | H24 | 179.6° | 180.0° |
| C25 | C26 | C27 | H27 | 179.5° | 179.8° |
| C27 | C26 | C25 | H25 | 179.9° | 179.8° |
| C32 | C31 | C35 | H31 | 123.4° | 119.0° |
| C31 | C32 | C33 | C36 | 179.6° | 180.0° |
| C31 | C32 | C33 | C34 | 179.7° | 180.0° |
| C32 | C31 | C35 | C39 | 26.3° | 26.4° |
| C31 | C32 | C36 | C37 | 179.5° | 180.0° |
| C31 | C32 | C36 | C39 | 0.7° | 0.1° |
| C32 | C31 | N4 | HN4 | 69.6° | 93.5° |
| C31 | C32 | C33 | H33 | 0.2° | 0.0° |
| C32 | C31 | C35 | H35 | 148.7° | 92.1° |
| C35 | C31 | C32 | C33 | 163.6° | 162.8° |
| C35 | C31 | C32 | C36 | 16.7° | 17.2° |
| C31 | C35 | C39 | H35 | 120.6° | 118.3° |
| C31 | C35 | C39 | C36 | 25.7° | 26.4° |
| C35 | C31 | N4 | HN4 | 44.6° | 22.2° |
| C31 | C35 | O7 | HO7 | 180.0° | 180.0° |
| C31 | C35 | C39 | H39 | 145.7° | 92.6° |
| C31 | C35 | C39 | H39A | 94.3° | 145.3° |
| C32 | C33 | C34 | H33 | 180.0° | 180.0° |
| C32 | C33 | C34 | C38 | 0.2° | 0.0° |
| C33 | C32 | C36 | C37 | 0.8° | 0.0° |
| C33 | C32 | C36 | C39 | 179.6° | 180.0° |
| C33 | C32 | C31 | H31 | 74.6° | 43.8° |
| C32 | C33 | C34 | H34 | 179.8° | 180.0° |
| C36 | C32 | C33 | C34 | 0.6° | 0.0° |
| C32 | C36 | C39 | C35 | 15.7° | 17.3° |
| C32 | C36 | C37 | C39 | 178.6° | 180.0° |
| C32 | C36 | C37 | C38 | 0.6° | 0.0° |
| C36 | C32 | C31 | H31 | 105.1° | 136.2° |
| C36 | C32 | C33 | H33 | 179.4° | 180.0° |
| C32 | C36 | C37 | H37 | 179.4° | 180.0° |
| C32 | C36 | C39 | H39 | 135.7° | 101.8° |
| C32 | C36 | C39 | H39A | 104.3° | 136.1° |
| C33 | C34 | C38 | H34 | 180.0° | 180.0° |
| C33 | C34 | C38 | C37 | 0.0° | 0.0° |
| C33 | C34 | C38 | H38 | 180.0° | 180.0° |
| C34 | C38 | C37 | C36 | 0.2° | 0.0° |
| C34 | C38 | C37 | H38 | 180.0° | 180.0° |
| C38 | C34 | C33 | H33 | 179.8° | 180.0° |
| C34 | C38 | C37 | H37 | 179.8° | 180.0° |
| C35 | C39 | C36 | C37 | 163.0° | 162.8° |
| C35 | C39 | C36 | H39 | 120.0° | 119.0° |
| C35 | C39 | C36 | H39A | 120.0° | 118.9° |
| C39 | C35 | O7 | HO7 | 63.1° | 67.1° |
| C39 | C35 | C31 | H31 | 97.1° | 145.3° |
| C35 | C39 | H39 | H39A | 123.6° | 122.1° |
| C36 | C37 | C38 | H37 | 180.0° | 180.0° |
| C36 | C37 | C38 | H38 | 179.8° | 180.0° |
| C37 | C36 | C39 | H39 | 43.1° | 78.2° |
| C37 | C36 | C39 | H39A | 76.9° | 43.9° |
| C39 | C36 | C37 | C38 | 179.2° | 179.9° |
| C36 | C39 | C35 | H35 | 146.2° | 91.9° |
| C39 | C36 | C37 | H37 | 0.8° | 0.0° |
| C36 | C39 | H39 | H39A | 123.6° | 122.0° |
| C37 | C38 | C34 | H34 | 180.0° | 180.0° |
| C41 | C40 | C47 | H40 | 180.0° | 179.8° |
| C40 | C41 | C42 | H41 | 180.0° | 180.0° |
| C40 | C41 | C42 | C45 | 0.2° | 0.0° |
| C41 | C40 | C47 | C46 | 0.4° | 0.0° |
| C41 | C40 | C47 | H47 | 179.6° | 180.0° |
| C47 | C40 | C41 | C42 | 0.6° | 0.0° |
| C40 | C47 | C46 | C45 | 0.2° | 0.0° |
| C40 | C47 | C46 | H47 | 180.0° | 180.0° |
| C47 | C40 | C41 | H41 | 179.4° | 180.0° |
| C41 | C42 | C45 | C46 | 0.4° | 0.0° |
| C42 | C41 | C40 | H40 | 179.4° | 179.8° |
| C42 | C45 | C46 | C47 | 0.6° | 0.0° |
| C45 | C42 | C41 | H41 | 179.8° | 180.0° |
| C45 | C46 | C47 | H47 | 179.8° | 180.0° |
| C46 | C47 | C40 | H40 | 179.6° | 179.8° |
| HN2 | N2 | C13 | H13 | 162.7° | 145.0° |
| HN4 | N4 | C31 | H31 | 166.7° | 144.4° |
| HO5 | O5 | C14 | H14 | 133.9° | 179.9° |
| HO7 | O7 | C35 | H35 | 59.3° | 56.6° |
| H13 | C13 | C14 | H14 | 91.2° | 65.0° |
| H13 | C13 | C15 | H15 | 178.7° | 174.9° |
| H13 | C13 | C15 | H15A | 61.3° | 65.1° |
| H23 | C23 | C24 | H24 | 0.6° | 0.1° |
| H24 | C24 | C25 | H25 | 0.5° | 0.0° |
| H25 | C25 | C26 | H26 | 0.0° | 0.0° |
| H26 | C26 | C27 | H27 | 0.5° | 0.0° |
| H29 | C29 | H29A | H29B | 120.0° | 120.0° |
| H30 | C30 | H30A | H30B | 120.0° | 120.1° |
| H31 | C31 | C35 | H35 | 25.3° | 26.9° |
| H33 | C33 | C34 | H34 | 0.2° | 0.0° |
| H34 | C34 | C38 | H38 | 0.0° | 0.0° |
| H35 | C35 | C39 | H39 | 93.8° | 149.1° |
| H35 | C35 | C39 | H39A | 26.2° | 27.0° |
| H37 | C37 | C38 | H38 | 0.2° | 0.0° |
| H40 | C40 | C41 | H41 | 0.6° | 0.3° |
| H40 | C40 | C47 | H47 | 0.4° | 0.2° |
