PRD_000948
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | doub | 1.28Å | 1.36Å | Aromatic |
| C1 | S1 | sing | 1.71Å | 1.73Å | Aromatic |
| N1 | C2 | sing | 1.35Å | 1.36Å | Aromatic |
| S1 | C3 | sing | 1.76Å | 1.70Å | Aromatic |
| C2 | C3 | doub | 1.40Å | 1.38Å | Aromatic |
| C2 | C7 | sing | 1.41Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | S8 | sing | 1.76Å | 1.62Å | |
| C6 | C7 | doub | 1.36Å | 1.39Å | Aromatic |
| S8 | O9 | doub | 1.42Å | 1.43Å | |
| S8 | O10 | doub | 1.42Å | 1.43Å | |
| S8 | N11 | sing | 1.66Å | 1.62Å | |
| N11 | C12 | sing | 1.46Å | 1.47Å | |
| N11 | C16 | sing | 1.46Å | 1.47Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C14 | C40 | sing | 1.51Å | 1.50Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C17 | O18 | sing | 1.43Å | 1.43Å | |
| C17 | C19 | sing | 1.53Å | 1.53Å | |
| C19 | N20 | sing | 1.46Å | 1.46Å | |
| C19 | C32 | sing | 1.53Å | 1.52Å | |
| N20 | C21 | sing | 1.35Å | 1.33Å | |
| C21 | C22 | sing | 1.48Å | 1.52Å | |
| C21 | O22 | doub | 1.22Å | 1.22Å | |
| C22 | C23 | doub | 1.40Å | 1.39Å | Aromatic |
| C22 | C27 | sing | 1.39Å | 1.40Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C26 | sing | 1.39Å | 1.39Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.40Å | Aromatic |
| C26 | O27 | sing | 1.36Å | 1.37Å | |
| C32 | C38 | sing | 1.51Å | 1.50Å | |
| C33 | C34 | doub | 1.38Å | 1.39Å | Aromatic |
| C33 | C38 | sing | 1.38Å | 1.39Å | Aromatic |
| C34 | C35 | sing | 1.38Å | 1.39Å | Aromatic |
| C35 | C36 | doub | 1.38Å | 1.38Å | Aromatic |
| C36 | C37 | sing | 1.38Å | 1.39Å | Aromatic |
| C37 | C38 | doub | 1.38Å | 1.38Å | Aromatic |
| C40 | C41 | doub | 1.38Å | 1.39Å | Aromatic |
| C40 | C45 | sing | 1.38Å | 1.38Å | Aromatic |
| C41 | C42 | sing | 1.38Å | 1.38Å | Aromatic |
| C42 | C43 | doub | 1.38Å | 1.38Å | Aromatic |
| C43 | C44 | sing | 1.38Å | 1.39Å | Aromatic |
| C44 | C45 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| O18 | HO18 | sing | 0.97Å | 0.95Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| N20 | HN20 | sing | 0.97Å | 1.00Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| O27 | HO27 | sing | 0.97Å | 0.95Å | |
| C32 | H32 | sing | 1.09Å | 1.10Å | |
| C32 | H32A | sing | 1.09Å | 1.10Å | |
| C33 | H33 | sing | 1.08Å | 1.08Å | |
| C34 | H34 | sing | 1.08Å | 1.08Å | |
| C35 | H35 | sing | 1.08Å | 1.08Å | |
| C36 | H36 | sing | 1.08Å | 1.08Å | |
| C37 | H37 | sing | 1.08Å | 1.08Å | |
| C41 | H41 | sing | 1.08Å | 1.08Å | |
| C42 | H42 | sing | 1.08Å | 1.08Å | |
| C43 | H43 | sing | 1.08Å | 1.08Å | |
| C44 | H44 | sing | 1.08Å | 1.08Å | |
| C45 | H45 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | S1 | 115.0° | 111.5° |
| C1 | N1 | C2 | 112.6° | 117.9° |
| N1 | C1 | H1 | 122.5° | 124.3° |
| C1 | S1 | C3 | 86.2° | 90.8° |
| S1 | C1 | H1 | 122.6° | 124.2° |
| N1 | C2 | C3 | 109.8° | 111.8° |
| N1 | C2 | C7 | 130.7° | 129.7° |
| S1 | C3 | C2 | 116.4° | 108.0° |
| S1 | C3 | C4 | 123.5° | 131.7° |
| C3 | C2 | C7 | 119.5° | 118.5° |
| C2 | C3 | C4 | 120.1° | 120.2° |
| C2 | C7 | C6 | 120.5° | 120.4° |
| C2 | C7 | H7 | 119.7° | 119.8° |
| C3 | C4 | C5 | 120.6° | 120.0° |
| C3 | C4 | H4 | 119.7° | 120.1° |
| C4 | C5 | C6 | 118.4° | 120.1° |
| C4 | C5 | S8 | 122.8° | 120.0° |
| C5 | C4 | H4 | 119.7° | 120.0° |
| C6 | C5 | S8 | 118.8° | 120.0° |
| C5 | C6 | C7 | 120.9° | 120.8° |
| C5 | C6 | H6 | 119.5° | 119.6° |
| C5 | S8 | O9 | 110.1° | 106.4° |
| C5 | S8 | O10 | 109.4° | 106.4° |
| C5 | S8 | N11 | 113.2° | 107.2° |
| C7 | C6 | H6 | 119.5° | 119.6° |
| C6 | C7 | H7 | 119.8° | 119.8° |
| O9 | S8 | O10 | 110.7° | 123.1° |
| O9 | S8 | N11 | 106.3° | 106.4° |
| O10 | S8 | N11 | 107.0° | 106.4° |
| S8 | N11 | C12 | 116.4° | 120.0° |
| S8 | N11 | C16 | 112.4° | 120.0° |
| C12 | N11 | C16 | 110.3° | 120.0° |
| N11 | C12 | C13 | 104.4° | 109.5° |
| N11 | C12 | H12 | 111.2° | 109.5° |
| N11 | C12 | H12A | 111.2° | 109.5° |
| N11 | C16 | C17 | 105.9° | 109.5° |
| N11 | C16 | H16 | 110.7° | 109.5° |
| N11 | C16 | H16A | 110.7° | 109.5° |
| C12 | C13 | C14 | 111.2° | 109.5° |
| C13 | C12 | H12 | 111.2° | 109.4° |
| C13 | C12 | H12A | 111.2° | 109.5° |
| C12 | C13 | H13 | 108.9° | 109.5° |
| C12 | C13 | H13A | 108.9° | 109.5° |
| C13 | C14 | C40 | 104.1° | 109.5° |
| C14 | C13 | H13 | 108.9° | 109.4° |
| C14 | C13 | H13A | 108.9° | 109.5° |
| C13 | C14 | H14 | 111.3° | 109.4° |
| C13 | C14 | H14A | 111.3° | 109.5° |
| C14 | C40 | C41 | 118.8° | 120.0° |
| C14 | C40 | C45 | 120.2° | 120.0° |
| C40 | C14 | H14 | 111.3° | 109.5° |
| C40 | C14 | H14A | 111.3° | 109.4° |
| C16 | C17 | O18 | 109.6° | 109.5° |
| C16 | C17 | C19 | 111.1° | 109.5° |
| C17 | C16 | H16 | 110.7° | 109.4° |
| C17 | C16 | H16A | 110.7° | 109.5° |
| C16 | C17 | H17 | 108.7° | 109.5° |
| O18 | C17 | C19 | 110.7° | 109.5° |
| O18 | C17 | H17 | 109.1° | 109.4° |
| C17 | O18 | HO18 | 109.5° | 113.9° |
| C17 | C19 | N20 | 113.1° | 109.5° |
| C17 | C19 | C32 | 107.5° | 109.5° |
| C19 | C17 | H17 | 107.6° | 109.5° |
| C17 | C19 | H19 | 109.1° | 109.4° |
| N20 | C19 | C32 | 111.6° | 109.5° |
| C19 | N20 | C21 | 122.7° | 120.0° |
| N20 | C19 | H19 | 104.8° | 109.5° |
| C19 | N20 | HN20 | 118.6° | 120.0° |
| C19 | C32 | C38 | 111.1° | 109.4° |
| C32 | C19 | H19 | 110.8° | 109.5° |
| C19 | C32 | H32 | 108.9° | 109.5° |
| C19 | C32 | H32A | 108.9° | 109.5° |
| N20 | C21 | C22 | 123.0° | 120.0° |
| N20 | C21 | O22 | 119.8° | 120.0° |
| C21 | N20 | HN20 | 118.6° | 120.0° |
| C22 | C21 | O22 | 117.2° | 120.0° |
| C21 | C22 | C23 | 118.6° | 120.1° |
| C21 | C22 | C27 | 122.7° | 120.2° |
| C23 | C22 | C27 | 118.7° | 119.7° |
| C22 | C23 | C24 | 121.0° | 120.0° |
| C22 | C23 | H23 | 119.5° | 120.1° |
| C22 | C27 | C26 | 120.4° | 119.8° |
| C22 | C27 | H27 | 119.8° | 120.1° |
| C23 | C24 | C25 | 120.0° | 120.2° |
| C24 | C23 | H23 | 119.5° | 120.0° |
| C23 | C24 | H24 | 120.0° | 119.9° |
| C24 | C25 | C26 | 119.9° | 120.2° |
| C25 | C24 | H24 | 120.0° | 119.9° |
| C24 | C25 | H25 | 120.1° | 119.9° |
| C25 | C26 | C27 | 120.0° | 120.0° |
| C25 | C26 | O27 | 118.2° | 119.9° |
| C26 | C25 | H25 | 120.1° | 119.9° |
| C27 | C26 | O27 | 121.8° | 120.0° |
| C26 | C27 | H27 | 119.8° | 120.1° |
| C26 | O27 | HO27 | 109.5° | 114.0° |
| C32 | C38 | C33 | 120.3° | 120.0° |
| C32 | C38 | C37 | 119.2° | 120.0° |
| C38 | C32 | H32 | 108.9° | 109.4° |
| C38 | C32 | H32A | 108.9° | 109.5° |
| C34 | C33 | C38 | 119.3° | 120.0° |
| C33 | C34 | C35 | 120.1° | 120.0° |
| C34 | C33 | H33 | 120.4° | 120.0° |
| C33 | C34 | H34 | 120.0° | 120.0° |
| C33 | C38 | C37 | 120.5° | 120.0° |
| C38 | C33 | H33 | 120.4° | 120.0° |
| C34 | C35 | C36 | 120.4° | 120.0° |
| C35 | C34 | H34 | 119.9° | 120.0° |
| C34 | C35 | H35 | 119.8° | 120.0° |
| C35 | C36 | C37 | 119.5° | 120.0° |
| C36 | C35 | H35 | 119.8° | 120.0° |
| C35 | C36 | H36 | 120.3° | 120.0° |
| C36 | C37 | C38 | 120.2° | 120.0° |
| C37 | C36 | H36 | 120.2° | 120.0° |
| C36 | C37 | H37 | 119.9° | 120.0° |
| C38 | C37 | H37 | 119.9° | 120.0° |
| C41 | C40 | C45 | 121.0° | 120.0° |
| C40 | C41 | C42 | 119.9° | 120.0° |
| C40 | C41 | H41 | 120.0° | 120.0° |
| C40 | C45 | C44 | 118.8° | 120.0° |
| C40 | C45 | H45 | 120.6° | 120.0° |
| C41 | C42 | C43 | 119.7° | 120.0° |
| C42 | C41 | H41 | 120.0° | 120.0° |
| C41 | C42 | H42 | 120.1° | 120.0° |
| C42 | C43 | C44 | 119.9° | 120.0° |
| C43 | C42 | H42 | 120.1° | 120.0° |
| C42 | C43 | H43 | 120.1° | 120.0° |
| C43 | C44 | C45 | 120.7° | 120.0° |
| C44 | C43 | H43 | 120.0° | 120.0° |
| C43 | C44 | H44 | 119.6° | 119.9° |
| C45 | C44 | H44 | 119.7° | 120.0° |
| C44 | C45 | H45 | 120.6° | 120.0° |
| H12 | C12 | H12A | 107.7° | 109.5° |
| H13 | C13 | H13A | 110.1° | 109.5° |
| H14 | C14 | H14A | 107.6° | 109.5° |
| H16 | C16 | H16A | 108.2° | 109.5° |
| H32 | C32 | H32A | 110.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | S1 | H1 | 180.0° | 179.8° |
| N1 | C1 | S1 | C3 | 0.1° | 0.0° |
| C1 | N1 | C2 | C3 | 0.1° | 0.0° |
| C1 | N1 | C2 | C7 | 179.4° | 179.9° |
| S1 | C1 | N1 | C2 | 0.2° | 0.0° |
| C1 | S1 | C3 | C2 | 0.1° | 0.0° |
| C1 | S1 | C3 | C4 | 180.0° | 180.0° |
| N1 | C2 | C3 | S1 | 0.0° | 0.0° |
| N1 | C2 | C3 | C7 | 179.4° | 179.9° |
| N1 | C2 | C3 | C4 | 179.9° | 180.0° |
| N1 | C2 | C7 | C6 | 179.5° | 179.9° |
| C2 | N1 | C1 | H1 | 179.8° | 179.8° |
| N1 | C2 | C7 | H7 | 0.6° | 0.0° |
| S1 | C3 | C2 | C4 | 179.9° | 180.0° |
| S1 | C3 | C2 | C7 | 179.4° | 179.9° |
| S1 | C3 | C4 | C5 | 179.8° | 180.0° |
| C3 | S1 | C1 | H1 | 179.8° | 179.8° |
| S1 | C3 | C4 | H4 | 0.2° | 0.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.1° |
| C3 | C2 | C7 | C6 | 0.3° | 0.2° |
| C2 | C3 | C4 | H4 | 180.0° | 179.9° |
| C3 | C2 | C7 | H7 | 179.8° | 180.0° |
| C7 | C2 | C3 | C4 | 0.5° | 0.1° |
| C2 | C7 | C6 | C5 | 0.4° | 0.2° |
| C2 | C7 | C6 | H7 | 180.0° | 179.9° |
| C2 | C7 | C6 | H6 | 179.6° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.6° | 0.1° |
| C3 | C4 | C5 | S8 | 179.5° | 180.0° |
| C4 | C5 | C6 | S8 | 179.9° | 179.9° |
| C4 | C5 | C6 | C7 | 0.8° | 0.2° |
| C4 | C5 | S8 | O9 | 22.1° | 156.4° |
| C4 | C5 | S8 | O10 | 144.0° | 23.5° |
| C4 | C5 | S8 | N11 | 96.8° | 90.0° |
| C4 | C5 | C6 | H6 | 179.2° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.8° |
| C6 | C5 | S8 | O9 | 157.8° | 23.5° |
| C6 | C5 | S8 | O10 | 35.9° | 156.4° |
| C6 | C5 | S8 | N11 | 83.3° | 90.1° |
| C6 | C5 | C4 | H4 | 179.4° | 179.9° |
| C5 | C6 | C7 | H7 | 179.6° | 179.9° |
| S8 | C5 | C6 | C7 | 179.3° | 179.9° |
| C5 | S8 | O9 | O10 | 121.1° | 123.0° |
| C5 | S8 | O9 | N11 | 123.0° | 114.1° |
| C5 | S8 | O10 | N11 | 123.0° | 114.1° |
| C5 | S8 | N11 | C12 | 42.7° | 90.0° |
| C5 | S8 | N11 | C16 | 85.9° | 90.0° |
| S8 | C5 | C4 | H4 | 0.5° | 0.0° |
| S8 | C5 | C6 | H6 | 0.7° | 0.1° |
| O9 | S8 | O10 | N11 | 115.5° | 122.9° |
| O9 | S8 | N11 | C12 | 78.4° | 23.5° |
| O9 | S8 | N11 | C16 | 153.0° | 156.4° |
| O10 | S8 | N11 | C12 | 163.2° | 156.4° |
| O10 | S8 | N11 | C16 | 34.6° | 23.5° |
| S8 | N11 | C12 | C16 | 129.6° | 180.0° |
| S8 | N11 | C12 | C13 | 175.6° | 95.0° |
| S8 | N11 | C16 | C17 | 128.3° | 95.0° |
| S8 | N11 | C12 | H12 | 55.6° | 145.0° |
| S8 | N11 | C12 | H12A | 64.4° | 25.0° |
| S8 | N11 | C16 | H16 | 111.7° | 145.0° |
| S8 | N11 | C16 | H16A | 8.3° | 25.0° |
| N11 | C12 | C13 | H12 | 120.0° | 120.0° |
| N11 | C12 | C13 | H12A | 120.0° | 120.0° |
| N11 | C12 | C13 | C14 | 104.3° | 180.0° |
| C12 | N11 | C16 | C17 | 100.0° | 85.0° |
| N11 | C12 | H12 | H12A | 122.1° | 120.0° |
| N11 | C12 | C13 | H13 | 135.7° | 60.0° |
| N11 | C12 | C13 | H13A | 15.7° | 60.0° |
| C12 | N11 | C16 | H16 | 20.0° | 34.9° |
| C12 | N11 | C16 | H16A | 140.0° | 155.0° |
| C16 | N11 | C12 | C13 | 54.8° | 85.0° |
| N11 | C16 | C17 | H16 | 120.0° | 120.0° |
| N11 | C16 | C17 | H16A | 120.0° | 120.0° |
| N11 | C16 | C17 | O18 | 161.0° | 65.0° |
| N11 | C16 | C17 | C19 | 76.4° | 175.1° |
| C16 | N11 | C12 | H12 | 174.8° | 35.0° |
| C16 | N11 | C12 | H12A | 65.2° | 155.0° |
| N11 | C16 | H16 | H16A | 121.4° | 120.1° |
| N11 | C16 | C17 | H17 | 41.8° | 55.0° |
| C12 | C13 | C14 | H13 | 120.0° | 120.0° |
| C12 | C13 | C14 | H13A | 120.0° | 120.0° |
| C12 | C13 | C14 | C40 | 31.7° | 180.0° |
| C13 | C12 | H12 | H12A | 122.0° | 120.0° |
| C12 | C13 | H13 | H13A | 119.3° | 120.0° |
| C12 | C13 | C14 | H14 | 151.7° | 60.0° |
| C12 | C13 | C14 | H14A | 88.3° | 60.0° |
| C13 | C14 | C40 | H14 | 120.0° | 120.0° |
| C13 | C14 | C40 | H14A | 120.0° | 120.0° |
| C13 | C14 | C40 | C41 | 56.5° | 90.0° |
| C13 | C14 | C40 | C45 | 121.4° | 90.3° |
| C14 | C13 | C12 | H12 | 15.7° | 60.0° |
| C14 | C13 | C12 | H12A | 135.7° | 60.0° |
| C14 | C13 | H13 | H13A | 119.3° | 120.0° |
| C13 | C14 | H14 | H14A | 122.2° | 120.0° |
| C14 | C40 | C41 | C45 | 177.9° | 179.7° |
| C14 | C40 | C41 | C42 | 178.8° | 180.0° |
| C14 | C40 | C45 | C44 | 178.5° | 179.8° |
| C40 | C14 | C13 | H13 | 88.3° | 60.0° |
| C40 | C14 | C13 | H13A | 151.7° | 60.0° |
| C40 | C14 | H14 | H14A | 122.2° | 120.0° |
| C14 | C40 | C41 | H41 | 1.2° | 0.0° |
| C14 | C40 | C45 | H45 | 1.5° | 0.0° |
| C16 | C17 | O18 | C19 | 122.9° | 120.0° |
| C16 | C17 | O18 | H17 | 118.9° | 119.9° |
| C16 | C17 | C19 | H17 | 118.9° | 120.0° |
| C16 | C17 | C19 | N20 | 169.8° | 175.0° |
| C16 | C17 | C19 | C32 | 66.5° | 65.0° |
| C17 | C16 | H16 | H16A | 121.5° | 120.0° |
| C16 | C17 | O18 | HO18 | 180.0° | 60.0° |
| C16 | C17 | C19 | H19 | 53.6° | 55.0° |
| O18 | C17 | C19 | H17 | 119.1° | 120.0° |
| O18 | C17 | C19 | N20 | 68.1° | 65.0° |
| O18 | C17 | C19 | C32 | 55.5° | 55.0° |
| O18 | C17 | C16 | H16 | 41.0° | 55.0° |
| O18 | C17 | C16 | H16A | 79.0° | 175.0° |
| O18 | C17 | C19 | H19 | 175.6° | 175.0° |
| C17 | C19 | N20 | C32 | 121.3° | 120.0° |
| C17 | C19 | N20 | H19 | 118.8° | 119.9° |
| C17 | C19 | C32 | H19 | 119.1° | 119.9° |
| C17 | C19 | N20 | C21 | 98.4° | 155.0° |
| C17 | C19 | C32 | C38 | 176.8° | 175.0° |
| C19 | C17 | C16 | H16 | 163.6° | 64.9° |
| C19 | C17 | C16 | H16A | 43.6° | 55.0° |
| C19 | C17 | O18 | HO18 | 57.1° | 60.0° |
| C17 | C19 | N20 | HN20 | 81.6° | 25.0° |
| C17 | C19 | C32 | H32 | 56.8° | 65.0° |
| C17 | C19 | C32 | H32A | 63.2° | 55.0° |
| N20 | C19 | C32 | H19 | 116.3° | 120.0° |
| C19 | N20 | C21 | HN20 | 180.0° | 180.0° |
| C19 | N20 | C21 | C22 | 175.8° | 179.9° |
| C19 | N20 | C21 | O22 | 1.7° | 0.0° |
| N20 | C19 | C32 | C38 | 52.3° | 65.0° |
| N20 | C19 | C17 | H17 | 51.0° | 54.9° |
| N20 | C19 | C32 | H32 | 67.7° | 55.0° |
| N20 | C19 | C32 | H32A | 172.3° | 175.0° |
| C32 | C19 | N20 | C21 | 140.3° | 85.0° |
| C19 | C32 | C38 | H32 | 120.0° | 120.0° |
| C19 | C32 | C38 | H32A | 120.0° | 120.0° |
| C19 | C32 | C38 | C33 | 77.1° | 90.0° |
| C19 | C32 | C38 | C37 | 103.8° | 90.0° |
| C32 | C19 | C17 | H17 | 174.6° | 175.0° |
| C32 | C19 | N20 | HN20 | 39.7° | 95.0° |
| C19 | C32 | H32 | H32A | 119.3° | 120.1° |
| N20 | C21 | C22 | O22 | 177.6° | 179.9° |
| N20 | C21 | C22 | C23 | 91.1° | 0.1° |
| N20 | C21 | C22 | C27 | 91.1° | 179.7° |
| C21 | N20 | C19 | H19 | 20.4° | 35.0° |
| C21 | C22 | C23 | C27 | 177.9° | 179.8° |
| C21 | C22 | C23 | C24 | 179.7° | 180.0° |
| C21 | C22 | C27 | C26 | 179.8° | 179.7° |
| C22 | C21 | N20 | HN20 | 4.1° | 0.1° |
| C21 | C22 | C23 | H23 | 0.2° | 0.1° |
| C21 | C22 | C27 | H27 | 0.2° | 0.0° |
| O22 | C21 | C22 | C23 | 86.5° | 180.0° |
| O22 | C21 | C22 | C27 | 91.3° | 0.2° |
| O22 | C21 | N20 | HN20 | 178.3° | 180.0° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 1.0° | 0.0° |
| C23 | C22 | C27 | C26 | 2.0° | 0.5° |
| C22 | C23 | C24 | H24 | 179.0° | 180.0° |
| C23 | C22 | C27 | H27 | 178.0° | 179.7° |
| C27 | C22 | C23 | C24 | 1.8° | 0.3° |
| C22 | C27 | C26 | C25 | 1.3° | 0.6° |
| C22 | C27 | C26 | H27 | 180.0° | 179.7° |
| C22 | C27 | C26 | O27 | 179.2° | 179.7° |
| C27 | C22 | C23 | H23 | 178.1° | 179.7° |
| C23 | C24 | C25 | H24 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.2° | 0.1° |
| C23 | C24 | C25 | H25 | 179.8° | 180.0° |
| C24 | C25 | C26 | H25 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.4° | 0.3° |
| C24 | C25 | C26 | O27 | 179.9° | 179.9° |
| C25 | C24 | C23 | H23 | 179.0° | 180.0° |
| C25 | C26 | C27 | O27 | 179.4° | 179.7° |
| C26 | C25 | C24 | H24 | 179.7° | 180.0° |
| C25 | C26 | C27 | H27 | 178.7° | 179.7° |
| C25 | C26 | O27 | HO27 | 180.0° | 90.1° |
| C27 | C26 | C25 | H25 | 179.6° | 179.7° |
| C27 | C26 | O27 | HO27 | 0.6° | 89.7° |
| O27 | C26 | C25 | H25 | 0.1° | 0.1° |
| O27 | C26 | C27 | H27 | 0.8° | 0.0° |
| C32 | C38 | C33 | C34 | 179.9° | 179.9° |
| C32 | C38 | C33 | C37 | 179.1° | 179.9° |
| C32 | C38 | C37 | C36 | 179.4° | 180.0° |
| C38 | C32 | C19 | H19 | 64.1° | 55.0° |
| C38 | C32 | H32 | H32A | 119.4° | 120.0° |
| C32 | C38 | C33 | H33 | 0.1° | 0.2° |
| C32 | C38 | C37 | H37 | 0.6° | 0.0° |
| C34 | C33 | C38 | H33 | 180.0° | 179.8° |
| C33 | C34 | C35 | H34 | 180.0° | 179.9° |
| C33 | C34 | C35 | C36 | 0.0° | 0.1° |
| C34 | C33 | C38 | C37 | 0.8° | 0.1° |
| C33 | C34 | C35 | H35 | 180.0° | 180.0° |
| C38 | C33 | C34 | C35 | 0.0° | 0.1° |
| C33 | C38 | C37 | C36 | 1.5° | 0.0° |
| C33 | C38 | C32 | H32 | 162.9° | 30.0° |
| C33 | C38 | C32 | H32A | 42.9° | 149.9° |
| C38 | C33 | C34 | H34 | 179.9° | 179.9° |
| C33 | C38 | C37 | H37 | 178.5° | 180.0° |
| C34 | C35 | C36 | H35 | 180.0° | 179.9° |
| C34 | C35 | C36 | C37 | 0.7° | 0.0° |
| C35 | C34 | C33 | H33 | 179.9° | 179.7° |
| C34 | C35 | C36 | H36 | 179.3° | 179.9° |
| C35 | C36 | C37 | H36 | 180.0° | 179.9° |
| C35 | C36 | C37 | C38 | 1.5° | 0.0° |
| C36 | C35 | C34 | H34 | 180.0° | 180.0° |
| C35 | C36 | C37 | H37 | 178.6° | 180.0° |
| C36 | C37 | C38 | H37 | 180.0° | 180.0° |
| C37 | C36 | C35 | H35 | 179.3° | 179.9° |
| C37 | C38 | C32 | H32 | 16.2° | 150.0° |
| C37 | C38 | C32 | H32A | 136.2° | 30.0° |
| C37 | C38 | C33 | H33 | 179.2° | 179.7° |
| C38 | C37 | C36 | H36 | 178.6° | 179.9° |
| C40 | C41 | C42 | H41 | 180.0° | 180.0° |
| C40 | C41 | C42 | C43 | 0.7° | 0.0° |
| C41 | C40 | C45 | C44 | 0.6° | 0.5° |
| C41 | C40 | C14 | H14 | 63.5° | 30.0° |
| C41 | C40 | C14 | H14A | 176.6° | 150.0° |
| C40 | C41 | C42 | H42 | 179.3° | 180.0° |
| C41 | C40 | C45 | H45 | 179.4° | 179.7° |
| C45 | C40 | C41 | C42 | 0.9° | 0.3° |
| C40 | C45 | C44 | C43 | 0.1° | 0.4° |
| C40 | C45 | C44 | H45 | 180.0° | 179.8° |
| C45 | C40 | C14 | H14 | 118.6° | 149.7° |
| C45 | C40 | C14 | H14A | 1.4° | 29.7° |
| C45 | C40 | C41 | H41 | 179.1° | 179.7° |
| C40 | C45 | C44 | H44 | 179.9° | 179.7° |
| C41 | C42 | C43 | H42 | 180.0° | 180.0° |
| C41 | C42 | C43 | C44 | 0.2° | 0.0° |
| C41 | C42 | C43 | H43 | 179.8° | 179.9° |
| C42 | C43 | C44 | H43 | 180.0° | 180.0° |
| C42 | C43 | C44 | C45 | 0.1° | 0.2° |
| C43 | C42 | C41 | H41 | 179.3° | 180.0° |
| C42 | C43 | C44 | H44 | 179.9° | 180.0° |
| C43 | C44 | C45 | H44 | 180.0° | 179.9° |
| C44 | C43 | C42 | H42 | 179.8° | 180.0° |
| C43 | C44 | C45 | H45 | 179.9° | 179.7° |
| C45 | C44 | C43 | H43 | 179.9° | 179.8° |
| H6 | C6 | C7 | H7 | 0.4° | 0.1° |
| H12 | C12 | C13 | H13 | 104.3° | 180.0° |
| H12 | C12 | C13 | H13A | 135.7° | 60.0° |
| H12A | C12 | C13 | H13 | 15.7° | 60.0° |
| H12A | C12 | C13 | H13A | 104.3° | 180.0° |
| H13 | C13 | C14 | H14 | 31.7° | 180.0° |
| H13 | C13 | C14 | H14A | 151.7° | 60.0° |
| H13A | C13 | C14 | H14 | 88.3° | 60.0° |
| H13A | C13 | C14 | H14A | 31.7° | 180.0° |
| H16 | C16 | C17 | H17 | 78.2° | 175.0° |
| H16A | C16 | C17 | H17 | 161.8° | 65.1° |
| H17 | C17 | O18 | HO18 | 61.1° | 179.9° |
| H17 | C17 | C19 | H19 | 65.2° | 65.0° |
| H19 | C19 | N20 | HN20 | 159.6° | 145.0° |
| H19 | C19 | C32 | H32 | 175.9° | 175.0° |
| H19 | C19 | C32 | H32A | 55.9° | 65.0° |
| H23 | C23 | C24 | H24 | 1.0° | 0.0° |
| H24 | C24 | C25 | H25 | 0.2° | 0.0° |
| H33 | C33 | C34 | H34 | 0.1° | 0.2° |
| H34 | C34 | C35 | H35 | 0.0° | 0.1° |
| H35 | C35 | C36 | H36 | 0.7° | 0.0° |
| H36 | C36 | C37 | H37 | 1.4° | 0.1° |
| H41 | C41 | C42 | H42 | 0.7° | 0.1° |
| H42 | C42 | C43 | H43 | 0.2° | 0.0° |
| H43 | C43 | C44 | H44 | 0.1° | 0.0° |
| H44 | C44 | C45 | H45 | 0.1° | 0.1° |
