PRD_000582
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C18 | sing | 1.84Å | 1.75Å | |
| S1 | C19 | sing | 1.84Å | 1.75Å | |
| CL1 | C42 | sing | 1.74Å | 1.79Å | |
| N2 | C12 | sing | 1.35Å | 1.34Å | |
| N2 | C13 | sing | 1.47Å | 1.46Å | |
| O2 | C21 | sing | 1.43Å | 1.43Å | |
| O2 | C45 | sing | 1.36Å | 1.37Å | |
| CL2 | C46 | sing | 1.74Å | 1.79Å | |
| N3 | C16 | sing | 1.35Å | 1.34Å | |
| N3 | C17 | sing | 1.46Å | 1.47Å | |
| 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 | 1.22Å | |
| 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 | 1.53Å | |
| C17 | C20 | sing | 1.51Å | 1.51Å | |
| C18 | C29 | sing | 1.53Å | 1.53Å | |
| C18 | C30 | sing | 1.53Å | 1.51Å | |
| C22 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C27 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.40Å | 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 | 1.54Å | |
| C32 | C33 | doub | 1.38Å | 1.39Å | Aromatic |
| C32 | C36 | sing | 1.38Å | 1.46Å | Aromatic |
| C33 | C34 | sing | 1.38Å | 1.40Å | Aromatic |
| C34 | C38 | doub | 1.38Å | 1.40Å | Aromatic |
| C35 | C39 | sing | 1.54Å | 1.54Å | |
| C36 | C37 | doub | 1.38Å | 1.39Å | Aromatic |
| C36 | C39 | sing | 1.51Å | 1.50Å | |
| C37 | C38 | sing | 1.38Å | 1.40Å | Aromatic |
| C40 | C41 | doub | 1.38Å | 1.40Å | Aromatic |
| C40 | C47 | sing | 1.38Å | 1.40Å | Aromatic |
| C41 | C42 | sing | 1.38Å | 1.39Å | Aromatic |
| C42 | C45 | doub | 1.39Å | 1.48Å | Aromatic |
| C45 | C46 | sing | 1.39Å | 1.48Å | 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) |
| C18 | S1 | C19 | 97.6° | 93.9° |
| S1 | C18 | C17 | 103.9° | 101.3° |
| S1 | C18 | C29 | 109.5° | 111.1° |
| S1 | C18 | C30 | 108.9° | 111.0° |
| S1 | C19 | N3 | 107.0° | 102.6° |
| S1 | C19 | H19 | 110.3° | 110.8° |
| S1 | C19 | H19A | 110.3° | 110.8° |
| CL1 | C42 | C41 | 121.2° | 120.0° |
| CL1 | C42 | C45 | 119.8° | 120.0° |
| C12 | N2 | C13 | 121.6° | 120.0° |
| N2 | C12 | O8 | 123.6° | 120.0° |
| N2 | C12 | C21 | 117.9° | 120.0° |
| C12 | N2 | HN2 | 119.2° | 120.0° |
| N2 | C13 | C14 | 108.5° | 109.5° |
| N2 | C13 | C15 | 112.1° | 109.5° |
| C13 | N2 | HN2 | 119.2° | 120.1° |
| N2 | C13 | H13 | 110.0° | 109.5° |
| C21 | O2 | C45 | 117.0° | 117.0° |
| O2 | C21 | C12 | 112.9° | 109.5° |
| O2 | C21 | H21 | 108.4° | 109.5° |
| O2 | C21 | H21A | 108.4° | 109.5° |
| O2 | C45 | C42 | 121.2° | 120.1° |
| O2 | C45 | C46 | 121.2° | 120.1° |
| CL2 | C46 | C45 | 119.3° | 120.0° |
| CL2 | C46 | C47 | 120.9° | 120.0° |
| C16 | N3 | C17 | 120.4° | 122.5° |
| C16 | N3 | C19 | 126.3° | 122.4° |
| N3 | C16 | O3 | 123.2° | 119.9° |
| N3 | C16 | C14 | 117.6° | 120.1° |
| C17 | N3 | C19 | 113.3° | 115.2° |
| N3 | C17 | C18 | 110.6° | 113.2° |
| N3 | C17 | C20 | 111.8° | 108.7° |
| N3 | C17 | H17 | 108.0° | 108.8° |
| N3 | C19 | H19 | 110.3° | 110.8° |
| N3 | C19 | H19A | 110.3° | 110.8° |
| O3 | C16 | C14 | 119.2° | 120.0° |
| C20 | N4 | C31 | 122.7° | 120.0° |
| N4 | C20 | O4 | 123.7° | 120.0° |
| N4 | C20 | C17 | 116.5° | 120.0° |
| C20 | N4 | HN4 | 118.6° | 120.0° |
| N4 | C31 | C32 | 111.6° | 110.3° |
| N4 | C31 | C35 | 112.2° | 110.3° |
| C31 | N4 | HN4 | 118.6° | 120.0° |
| N4 | C31 | H31 | 104.4° | 110.3° |
| O4 | C20 | C17 | 119.8° | 120.0° |
| O5 | C14 | C13 | 110.8° | 109.5° |
| O5 | C14 | C16 | 109.8° | 109.5° |
| C14 | O5 | HO5 | 109.5° | 114.0° |
| O5 | C14 | H14 | 109.2° | 109.4° |
| O7 | C35 | C31 | 109.7° | 110.8° |
| O7 | C35 | C39 | 108.4° | 110.8° |
| C35 | O7 | HO7 | 109.5° | 114.0° |
| O7 | C35 | H35 | 110.5° | 110.7° |
| O8 | C12 | C21 | 118.5° | 120.0° |
| C12 | C21 | H21 | 108.3° | 109.5° |
| C12 | C21 | H21A | 108.4° | 109.5° |
| C14 | C13 | C15 | 113.8° | 109.5° |
| C13 | C14 | C16 | 111.9° | 109.5° |
| C14 | C13 | H13 | 108.1° | 109.5° |
| C13 | C14 | H14 | 106.9° | 109.5° |
| C13 | C15 | C22 | 110.2° | 109.5° |
| C15 | C13 | H13 | 104.2° | 109.5° |
| C13 | C15 | H15 | 109.3° | 109.5° |
| C13 | C15 | H15A | 109.2° | 109.5° |
| C16 | C14 | H14 | 108.1° | 109.5° |
| C15 | C22 | C23 | 120.5° | 120.0° |
| C15 | C22 | C27 | 119.4° | 120.0° |
| C22 | C15 | H15 | 109.2° | 109.5° |
| C22 | C15 | H15A | 109.2° | 109.4° |
| C18 | C17 | C20 | 112.2° | 108.8° |
| C17 | C18 | C29 | 115.4° | 111.0° |
| C17 | C18 | C30 | 109.8° | 111.1° |
| C18 | C17 | H17 | 107.6° | 108.8° |
| C20 | C17 | H17 | 106.3° | 108.6° |
| C29 | C18 | C30 | 109.0° | 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° | 109.5° |
| C18 | C30 | H30A | 109.5° | 109.5° |
| C18 | C30 | H30B | 109.5° | 109.5° |
| C23 | C22 | C27 | 120.1° | 120.0° |
| C22 | C23 | C24 | 119.8° | 120.0° |
| C22 | C23 | H23 | 120.1° | 120.1° |
| C22 | C27 | C26 | 120.0° | 120.0° |
| C22 | C27 | H27 | 120.0° | 120.0° |
| C23 | C24 | C25 | 120.1° | 120.0° |
| C24 | C23 | H23 | 120.1° | 119.9° |
| C23 | C24 | H24 | 119.9° | 120.0° |
| C24 | C25 | C26 | 120.1° | 120.0° |
| C25 | C24 | H24 | 120.0° | 120.0° |
| C24 | C25 | H25 | 120.0° | 120.0° |
| C25 | C26 | C27 | 119.9° | 120.0° |
| C26 | C25 | H25 | 120.0° | 120.0° |
| C25 | C26 | H26 | 120.0° | 120.0° |
| C27 | C26 | H26 | 120.0° | 120.0° |
| C26 | C27 | H27 | 120.0° | 120.0° |
| C32 | C31 | C35 | 103.4° | 105.2° |
| C31 | C32 | C33 | 128.2° | 130.4° |
| C31 | C32 | C36 | 111.1° | 109.8° |
| C32 | C31 | H31 | 113.0° | 110.3° |
| C31 | C35 | C39 | 110.9° | 102.4° |
| C35 | C31 | H31 | 112.4° | 110.4° |
| C31 | C35 | H35 | 108.0° | 110.8° |
| C33 | C32 | C36 | 120.7° | 119.8° |
| C32 | C33 | C34 | 117.4° | 120.2° |
| C32 | C33 | H33 | 121.3° | 119.9° |
| C32 | C36 | C37 | 120.9° | 119.8° |
| C32 | C36 | C39 | 111.1° | 109.8° |
| C33 | C34 | C38 | 121.8° | 119.9° |
| C34 | C33 | H33 | 121.3° | 119.9° |
| C33 | C34 | H34 | 119.1° | 120.0° |
| C34 | C38 | C37 | 122.0° | 119.9° |
| C38 | C34 | H34 | 119.1° | 120.0° |
| C34 | C38 | H38 | 119.0° | 120.0° |
| C35 | C39 | C36 | 102.2° | 105.1° |
| C39 | C35 | H35 | 109.3° | 111.0° |
| C35 | C39 | H39 | 112.0° | 110.3° |
| C35 | C39 | H39A | 112.0° | 110.3° |
| C37 | C36 | C39 | 128.1° | 130.4° |
| C36 | C37 | C38 | 117.2° | 120.2° |
| C36 | C37 | H37 | 121.4° | 119.9° |
| C36 | C39 | H39 | 112.0° | 110.3° |
| C36 | C39 | H39A | 112.0° | 110.3° |
| C38 | C37 | H37 | 121.4° | 119.9° |
| C37 | C38 | H38 | 119.0° | 120.1° |
| C41 | C40 | C47 | 121.6° | 120.2° |
| C40 | C41 | C42 | 121.5° | 120.0° |
| C41 | C40 | H40 | 119.2° | 119.9° |
| C40 | C41 | H41 | 119.3° | 120.0° |
| C40 | C47 | C46 | 120.5° | 120.0° |
| C47 | C40 | H40 | 119.2° | 119.9° |
| C40 | C47 | H47 | 119.7° | 120.0° |
| C41 | C42 | C45 | 118.9° | 120.0° |
| C42 | C41 | H41 | 119.2° | 120.0° |
| C42 | C45 | C46 | 117.5° | 119.8° |
| C45 | C46 | C47 | 119.8° | 119.9° |
| C46 | C47 | H47 | 119.7° | 120.0° |
| H15 | C15 | H15A | 109.7° | 109.5° |
| H19 | C19 | H19A | 108.6° | 110.9° |
| H21 | C21 | H21A | 110.6° | 109.5° |
| H29 | C29 | H29A | 109.5° | 109.5° |
| H29 | C29 | H29B | 109.4° | 109.4° |
| H29A | C29 | H29B | 109.5° | 109.5° |
| H30 | C30 | H30A | 109.5° | 109.5° |
| H30 | C30 | H30B | 109.4° | 109.5° |
| H30A | C30 | H30B | 109.5° | 109.4° |
| H39 | C39 | H39A | 106.9° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C18 | C17 | N3 | 27.6° | 23.1° |
| C18 | S1 | C19 | N3 | 15.0° | 33.5° |
| S1 | C18 | C17 | C29 | 119.9° | 118.0° |
| S1 | C18 | C17 | C30 | 116.4° | 118.0° |
| S1 | C18 | C17 | C20 | 98.1° | 144.1° |
| S1 | C18 | C29 | C30 | 119.1° | 124.0° |
| S1 | C18 | C17 | H17 | 145.3° | 97.9° |
| C18 | S1 | C19 | H19 | 135.1° | 84.8° |
| C18 | S1 | C19 | H19A | 105.0° | 151.7° |
| S1 | C18 | C29 | H29 | 180.0° | 58.5° |
| S1 | C18 | C29 | H29A | 60.0° | 178.5° |
| S1 | C18 | C29 | H29B | 60.0° | 61.4° |
| S1 | C18 | C30 | H30 | 180.0° | 61.5° |
| S1 | C18 | C30 | H30A | 60.0° | 178.5° |
| S1 | C18 | C30 | H30B | 60.0° | 58.5° |
| S1 | C19 | N3 | C16 | 179.6° | 155.2° |
| S1 | C19 | N3 | C17 | 0.1° | 24.8° |
| S1 | C19 | N3 | H19 | 120.0° | 118.3° |
| S1 | C19 | N3 | H19A | 120.0° | 118.2° |
| C19 | S1 | C18 | C17 | 24.5° | 32.3° |
| C19 | S1 | C18 | C29 | 148.3° | 85.7° |
| C19 | S1 | C18 | C30 | 92.5° | 150.3° |
| S1 | C19 | H19 | H19A | 121.0° | 123.4° |
| CL1 | C42 | C45 | O2 | 1.3° | 0.0° |
| CL1 | C42 | C41 | C40 | 179.9° | 180.0° |
| CL1 | C42 | C41 | C45 | 179.2° | 179.9° |
| CL1 | C42 | C45 | C46 | 180.0° | 180.0° |
| CL1 | C42 | C41 | H41 | 0.1° | 0.1° |
| C12 | N2 | C13 | HN2 | 180.0° | 179.9° |
| N2 | C12 | C21 | O2 | 18.5° | 180.0° |
| N2 | C12 | O8 | C21 | 179.6° | 180.0° |
| C12 | N2 | C13 | C14 | 98.3° | 155.0° |
| C12 | N2 | C13 | C15 | 135.1° | 85.0° |
| C12 | N2 | C13 | H13 | 19.7° | 35.1° |
| N2 | C12 | C21 | H21 | 138.5° | 60.0° |
| N2 | C12 | C21 | H21A | 101.5° | 60.0° |
| N2 | C13 | C14 | O5 | 87.4° | 65.0° |
| C13 | N2 | C12 | O8 | 5.0° | 0.1° |
| C13 | N2 | C12 | C21 | 174.6° | 180.0° |
| N2 | C13 | C14 | C15 | 125.5° | 120.0° |
| N2 | C13 | C14 | H13 | 119.2° | 120.0° |
| N2 | C13 | C15 | H13 | 118.9° | 120.0° |
| N2 | C13 | C14 | C16 | 149.7° | 175.0° |
| N2 | C13 | C15 | C22 | 43.2° | 65.0° |
| N2 | C13 | C14 | H14 | 31.5° | 55.0° |
| N2 | C13 | C15 | H15 | 76.8° | 55.0° |
| N2 | C13 | C15 | H15A | 163.2° | 175.0° |
| O2 | C21 | C12 | O8 | 161.8° | 0.0° |
| O2 | C21 | C12 | H21 | 120.0° | 120.0° |
| O2 | C21 | C12 | H21A | 120.0° | 120.0° |
| C21 | O2 | C45 | C42 | 81.8° | 90.0° |
| C21 | O2 | C45 | C46 | 96.8° | 90.0° |
| O2 | C21 | H21 | H21A | 118.6° | 120.0° |
| O2 | C45 | C46 | CL2 | 1.0° | 0.0° |
| C45 | O2 | C21 | C12 | 167.3° | 180.0° |
| O2 | C45 | C42 | C41 | 179.5° | 179.9° |
| O2 | C45 | C42 | C46 | 178.7° | 180.0° |
| O2 | C45 | C46 | C47 | 179.3° | 180.0° |
| C45 | O2 | C21 | H21 | 72.7° | 60.0° |
| C45 | O2 | C21 | H21A | 47.3° | 60.0° |
| CL2 | C46 | C47 | C40 | 180.0° | 180.0° |
| CL2 | C46 | C45 | C42 | 179.7° | 180.0° |
| CL2 | C46 | C45 | C47 | 179.6° | 180.0° |
| CL2 | C46 | C47 | H47 | 0.0° | 0.0° |
| C16 | N3 | C17 | C19 | 179.5° | 180.0° |
| N3 | C16 | O3 | C14 | 179.4° | 180.0° |
| N3 | C16 | C14 | O5 | 145.1° | 175.0° |
| N3 | C16 | C14 | C13 | 91.4° | 64.9° |
| C16 | N3 | C17 | C18 | 161.9° | 178.9° |
| C16 | N3 | C17 | C20 | 72.2° | 60.1° |
| N3 | C16 | C14 | H14 | 26.1° | 55.0° |
| C16 | N3 | C17 | H17 | 44.4° | 57.9° |
| C16 | N3 | C19 | H19 | 59.7° | 86.5° |
| C16 | N3 | C19 | H19A | 60.3° | 36.9° |
| C17 | N3 | C16 | O3 | 2.9° | 0.0° |
| N3 | C17 | C20 | N4 | 140.6° | 161.4° |
| N3 | C17 | C20 | O4 | 39.0° | 18.6° |
| C17 | N3 | C16 | C14 | 176.5° | 180.0° |
| N3 | C17 | C18 | C20 | 125.6° | 120.9° |
| N3 | C17 | C18 | H17 | 117.8° | 121.0° |
| N3 | C17 | C20 | H17 | 117.6° | 118.2° |
| N3 | C17 | C18 | C29 | 147.5° | 94.9° |
| N3 | C17 | C18 | C30 | 88.8° | 141.1° |
| C17 | N3 | C19 | H19 | 119.9° | 93.5° |
| C17 | N3 | C19 | H19A | 120.1° | 143.0° |
| C19 | N3 | C16 | O3 | 176.6° | 180.0° |
| C19 | N3 | C16 | C14 | 4.0° | 0.0° |
| C19 | N3 | C17 | C18 | 18.5° | 1.1° |
| C19 | N3 | C17 | C20 | 107.3° | 119.9° |
| C19 | N3 | C17 | H17 | 136.1° | 122.0° |
| N3 | C19 | H19 | H19A | 121.0° | 123.4° |
| O3 | C16 | C14 | O5 | 34.3° | 5.0° |
| O3 | C16 | C14 | C13 | 89.2° | 115.0° |
| O3 | C16 | C14 | H14 | 153.3° | 125.0° |
| C20 | N4 | C31 | HN4 | 180.0° | 180.0° |
| N4 | C20 | O4 | C17 | 179.6° | 180.0° |
| N4 | C20 | C17 | C18 | 94.4° | 74.9° |
| C20 | N4 | C31 | C32 | 97.4° | 86.5° |
| C20 | N4 | C31 | C35 | 147.0° | 157.8° |
| N4 | C20 | C17 | H17 | 23.0° | 43.3° |
| C20 | N4 | C31 | H31 | 25.0° | 35.6° |
| C31 | N4 | C20 | O4 | 9.6° | 0.0° |
| N4 | C31 | C35 | O7 | 12.2° | 25.7° |
| C31 | N4 | C20 | C17 | 170.9° | 180.0° |
| N4 | C31 | C32 | C35 | 120.9° | 118.9° |
| N4 | C31 | C32 | H31 | 117.3° | 122.1° |
| N4 | C31 | C35 | H31 | 117.3° | 122.2° |
| N4 | C31 | C32 | C33 | 52.4° | 78.2° |
| N4 | C31 | C32 | C36 | 128.0° | 101.7° |
| N4 | C31 | C35 | C39 | 132.0° | 92.5° |
| N4 | C31 | C35 | H35 | 108.3° | 149.0° |
| O4 | C20 | C17 | C18 | 86.0° | 105.1° |
| O4 | C20 | N4 | HN4 | 170.4° | 180.0° |
| O4 | C20 | C17 | H17 | 156.6° | 136.7° |
| O5 | C14 | C13 | C16 | 122.9° | 120.1° |
| O5 | C14 | C13 | H14 | 118.9° | 119.9° |
| O5 | C14 | C13 | C15 | 38.2° | 55.0° |
| O5 | C14 | C16 | H14 | 119.0° | 120.0° |
| O5 | C14 | C13 | H13 | 153.4° | 175.0° |
| O7 | C35 | C31 | C32 | 108.2° | 144.6° |
| O7 | C35 | C31 | C39 | 119.8° | 118.2° |
| O7 | C35 | C31 | H35 | 120.5° | 123.3° |
| O7 | C35 | C39 | H35 | 120.5° | 123.5° |
| O7 | C35 | C39 | C36 | 109.3° | 144.6° |
| O7 | C35 | C31 | H31 | 129.5° | 96.5° |
| O7 | C35 | C39 | H39 | 10.7° | 25.7° |
| O7 | C35 | C39 | H39A | 130.7° | 96.5° |
| O8 | C12 | N2 | HN2 | 175.0° | 180.0° |
| O8 | C12 | C21 | H21 | 41.8° | 120.1° |
| O8 | C12 | C21 | H21A | 78.2° | 120.0° |
| C21 | C12 | N2 | HN2 | 5.4° | 0.0° |
| C12 | C21 | H21 | H21A | 118.6° | 120.0° |
| C14 | C13 | C15 | H13 | 117.5° | 120.0° |
| C13 | C14 | C16 | H14 | 117.5° | 120.0° |
| C14 | C13 | C15 | C22 | 166.8° | 175.0° |
| C14 | C13 | N2 | HN2 | 81.7° | 25.0° |
| C13 | C14 | O5 | HO5 | 109.3° | 60.1° |
| C14 | C13 | C15 | H15 | 46.8° | 65.0° |
| C14 | C13 | C15 | H15A | 73.1° | 55.0° |
| C15 | C13 | C14 | C16 | 84.8° | 65.1° |
| C13 | C15 | C22 | H15 | 120.0° | 120.0° |
| C13 | C15 | C22 | H15A | 120.0° | 120.0° |
| C13 | C15 | C22 | C23 | 69.5° | 90.0° |
| C13 | C15 | C22 | C27 | 110.2° | 90.3° |
| C15 | C13 | N2 | HN2 | 44.8° | 95.0° |
| C15 | C13 | C14 | H14 | 157.1° | 175.0° |
| C13 | C15 | H15 | H15A | 119.7° | 120.0° |
| C16 | C14 | O5 | HO5 | 14.8° | 60.0° |
| C16 | C14 | C13 | H13 | 30.5° | 55.0° |
| C15 | C22 | C23 | C27 | 179.6° | 179.7° |
| C15 | C22 | C23 | C24 | 179.7° | 180.0° |
| C15 | C22 | C27 | C26 | 179.6° | 179.8° |
| C22 | C15 | C13 | H13 | 75.7° | 55.0° |
| C22 | C15 | H15 | H15A | 119.7° | 120.0° |
| C15 | C22 | C23 | H23 | 0.3° | 0.0° |
| C15 | C22 | C27 | H27 | 0.4° | 0.0° |
| C18 | C17 | C20 | H17 | 117.4° | 118.2° |
| C17 | C18 | C29 | C30 | 124.1° | 124.0° |
| C17 | C18 | C29 | H29 | 63.2° | 53.4° |
| C17 | C18 | C29 | H29A | 176.8° | 66.6° |
| C17 | C18 | C29 | H29B | 56.8° | 173.4° |
| C17 | C18 | C30 | H30 | 66.8° | 173.4° |
| C17 | C18 | C30 | H30A | 53.2° | 66.6° |
| C17 | C18 | C30 | H30B | 173.2° | 53.4° |
| C20 | C17 | C18 | C29 | 21.9° | 26.0° |
| C20 | C17 | C18 | C30 | 145.5° | 97.9° |
| C17 | C20 | N4 | HN4 | 9.2° | 0.0° |
| C29 | C18 | C17 | H17 | 94.7° | 144.1° |
| C18 | C29 | H29 | H29A | 120.0° | 120.1° |
| C18 | C29 | H29 | H29B | 120.0° | 120.0° |
| C18 | C29 | H29A | H29B | 120.0° | 120.0° |
| C29 | C18 | C30 | H30 | 60.5° | 62.6° |
| C29 | C18 | C30 | H30A | 179.5° | 57.5° |
| C29 | C18 | C30 | H30B | 59.5° | 177.4° |
| C30 | C18 | C17 | H17 | 28.9° | 20.1° |
| C30 | C18 | C29 | H29 | 60.9° | 177.5° |
| C30 | C18 | C29 | H29A | 59.1° | 57.4° |
| C30 | C18 | C29 | H29B | 179.2° | 62.6° |
| C18 | C30 | H30 | H30A | 120.0° | 120.0° |
| 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 | 0.2° | 0.0° |
| C23 | C22 | C27 | C26 | 0.0° | 0.6° |
| C23 | C22 | C15 | H15 | 170.5° | 30.0° |
| C23 | C22 | C15 | H15A | 50.6° | 150.0° |
| C22 | C23 | C24 | H24 | 179.8° | 179.9° |
| C23 | C22 | C27 | H27 | 180.0° | 179.7° |
| C27 | C22 | C23 | C24 | 0.1° | 0.3° |
| C22 | C27 | C26 | C25 | 0.0° | 0.5° |
| C22 | C27 | C26 | H27 | 180.0° | 179.8° |
| C27 | C22 | C15 | H15 | 9.8° | 149.7° |
| C27 | C22 | C15 | H15A | 129.8° | 29.7° |
| C27 | C22 | C23 | H23 | 179.9° | 179.7° |
| C22 | C27 | C26 | H26 | 179.9° | 179.7° |
| C23 | C24 | C25 | H24 | 180.0° | 179.9° |
| C23 | C24 | C25 | C26 | 0.3° | 0.1° |
| C23 | C24 | C25 | H25 | 179.7° | 180.0° |
| C24 | C25 | C26 | H25 | 180.0° | 179.9° |
| C24 | C25 | C26 | C27 | 0.2° | 0.2° |
| C25 | C24 | C23 | H23 | 179.8° | 180.0° |
| C24 | C25 | C26 | H26 | 179.8° | 180.0° |
| C25 | C26 | C27 | H26 | 180.0° | 179.8° |
| C26 | C25 | C24 | H24 | 179.7° | 180.0° |
| C25 | C26 | C27 | H27 | 180.0° | 179.8° |
| C27 | C26 | C25 | H25 | 179.8° | 179.8° |
| C32 | C31 | C35 | H31 | 122.2° | 118.9° |
| C31 | C32 | C33 | C36 | 179.6° | 179.9° |
| C31 | C32 | C33 | C34 | 179.8° | 179.9° |
| C32 | C31 | C35 | C39 | 11.5° | 26.4° |
| C31 | C32 | C36 | C37 | 180.0° | 180.0° |
| C31 | C32 | C36 | C39 | 0.3° | 0.0° |
| C32 | C31 | N4 | HN4 | 82.6° | 93.5° |
| C31 | C32 | C33 | H33 | 0.2° | 0.1° |
| C32 | C31 | C35 | H35 | 131.3° | 92.1° |
| C35 | C31 | C32 | C33 | 173.3° | 162.9° |
| C35 | C31 | C32 | C36 | 7.1° | 17.2° |
| C31 | C35 | C39 | H35 | 118.9° | 118.3° |
| C31 | C35 | C39 | C36 | 11.2° | 26.4° |
| C35 | C31 | N4 | HN4 | 33.0° | 22.2° |
| C31 | C35 | O7 | HO7 | 180.0° | 180.0° |
| C31 | C35 | C39 | H39 | 131.2° | 92.6° |
| C31 | C35 | C39 | H39A | 108.8° | 145.3° |
| C32 | C33 | C34 | H33 | 180.0° | 179.9° |
| C32 | C33 | C34 | C38 | 0.1° | 0.0° |
| C33 | C32 | C36 | C37 | 0.4° | 0.1° |
| C33 | C32 | C36 | C39 | 179.9° | 179.9° |
| C33 | C32 | C31 | H31 | 64.9° | 43.9° |
| C32 | C33 | C34 | H34 | 179.9° | 179.9° |
| C36 | C32 | C33 | C34 | 0.2° | 0.1° |
| C32 | C36 | C39 | C35 | 6.7° | 17.2° |
| C32 | C36 | C37 | C39 | 179.6° | 180.0° |
| C32 | C36 | C37 | C38 | 0.3° | 0.0° |
| C36 | C32 | C31 | H31 | 114.7° | 136.2° |
| C36 | C32 | C33 | H33 | 179.8° | 180.0° |
| C32 | C36 | C37 | H37 | 179.7° | 180.0° |
| C32 | C36 | C39 | H39 | 126.6° | 101.7° |
| C32 | C36 | C39 | H39A | 113.3° | 136.1° |
| C33 | C34 | C38 | H34 | 180.0° | 179.9° |
| C33 | C34 | C38 | C37 | 0.1° | 0.1° |
| C33 | C34 | C38 | H38 | 179.9° | 180.0° |
| C34 | C38 | C37 | C36 | 0.2° | 0.0° |
| C34 | C38 | C37 | H38 | 180.0° | 179.9° |
| C38 | C34 | C33 | H33 | 179.9° | 179.9° |
| C34 | C38 | C37 | H37 | 179.8° | 180.0° |
| C35 | C39 | C36 | C37 | 173.0° | 162.8° |
| C35 | C39 | C36 | H39 | 120.0° | 118.9° |
| C35 | C39 | C36 | H39A | 120.0° | 118.9° |
| C39 | C35 | O7 | HO7 | 58.7° | 67.0° |
| C39 | C35 | C31 | H31 | 110.7° | 145.3° |
| C35 | C39 | H39 | H39A | 123.0° | 122.1° |
| C36 | C37 | C38 | H37 | 180.0° | 180.0° |
| C36 | C37 | C38 | H38 | 179.8° | 180.0° |
| C37 | C36 | C39 | H39 | 53.0° | 78.3° |
| C37 | C36 | C39 | H39A | 67.0° | 43.9° |
| C39 | C36 | C37 | C38 | 180.0° | 180.0° |
| C36 | C39 | C35 | H35 | 130.2° | 92.0° |
| C39 | C36 | C37 | H37 | 0.0° | 0.0° |
| C36 | C39 | H39 | H39A | 123.0° | 122.2° |
| C37 | C38 | C34 | H34 | 180.0° | 179.9° |
| C41 | C40 | C47 | H40 | 180.0° | 179.7° |
| C40 | C41 | C42 | H41 | 180.0° | 179.9° |
| C40 | C41 | C42 | C45 | 0.7° | 0.1° |
| C41 | C40 | C47 | C46 | 0.2° | 0.0° |
| C41 | C40 | C47 | H47 | 179.8° | 180.0° |
| C47 | C40 | C41 | C42 | 0.4° | 0.0° |
| C40 | C47 | C46 | C45 | 0.4° | 0.0° |
| C40 | C47 | C46 | H47 | 180.0° | 180.0° |
| C47 | C40 | C41 | H41 | 179.6° | 180.0° |
| C41 | C42 | C45 | C46 | 0.8° | 0.0° |
| C42 | C41 | C40 | H40 | 179.6° | 179.7° |
| C42 | C45 | C46 | C47 | 0.7° | 0.0° |
| C45 | C42 | C41 | H41 | 179.3° | 180.0° |
| C45 | C46 | C47 | H47 | 179.6° | 180.0° |
| C46 | C47 | C40 | H40 | 179.7° | 179.7° |
| HN2 | N2 | C13 | H13 | 160.2° | 145.0° |
| HN4 | N4 | C31 | H31 | 155.0° | 144.4° |
| HO5 | O5 | C14 | H14 | 133.1° | 180.0° |
| HO7 | O7 | C35 | H35 | 61.0° | 56.6° |
| H13 | C13 | C14 | H14 | 87.7° | 65.0° |
| H13 | C13 | C15 | H15 | 164.3° | 175.0° |
| H13 | C13 | C15 | H15A | 44.4° | 65.0° |
| H23 | C23 | C24 | H24 | 0.2° | 0.0° |
| H24 | C24 | C25 | H25 | 0.3° | 0.0° |
| H25 | C25 | C26 | H26 | 0.2° | 0.0° |
| H26 | C26 | C27 | H27 | 0.1° | 0.0° |
| H29 | C29 | H29A | H29B | 120.0° | 119.9° |
| H30 | C30 | H30A | H30B | 120.0° | 120.0° |
| H31 | C31 | C35 | H35 | 9.0° | 26.9° |
| H33 | C33 | C34 | H34 | 0.1° | 0.0° |
| H34 | C34 | C38 | H38 | 0.0° | 0.1° |
| H35 | C35 | C39 | H39 | 109.9° | 149.1° |
| H35 | C35 | C39 | H39A | 10.2° | 26.9° |
| H37 | C37 | C38 | H38 | 0.2° | 0.0° |
| H40 | C40 | C41 | H41 | 0.4° | 0.2° |
| H40 | C40 | C47 | H47 | 0.2° | 0.3° |
