K54
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | doub | 1.28Å | 1.35Å | Aromatic |
| C1 | S1 | sing | 1.71Å | 1.73Å | Aromatic |
| F1 | C46 | sing | 1.40Å | 1.32Å | |
| N1 | C2 | sing | 1.35Å | 1.36Å | Aromatic |
| S1 | C3 | sing | 1.76Å | 1.72Å | Aromatic |
| C2 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| C2 | C7 | sing | 1.41Å | 1.39Å | Aromatic |
| F2 | C46 | sing | 1.40Å | 1.33Å | |
| C3 | C4 | sing | 1.39Å | 1.42Å | Aromatic |
| F3 | C46 | sing | 1.40Å | 1.32Å | |
| C4 | C5 | doub | 1.38Å | 1.43Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | S8 | sing | 1.76Å | 1.64Å | |
| C6 | C7 | doub | 1.36Å | 1.40Å | Aromatic |
| S8 | O9 | doub | 1.42Å | 1.44Å | |
| S8 | O10 | doub | 1.42Å | 1.43Å | |
| S8 | N11 | sing | 1.66Å | 1.62Å | |
| N11 | C12 | sing | 1.47Å | 1.48Å | |
| N11 | C16 | sing | 1.47Å | 1.49Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C13 | C15 | sing | 1.53Å | 1.53Å | |
| C16 | C17 | sing | 1.53Å | 1.54Å | |
| C17 | O18 | sing | 1.43Å | 1.43Å | |
| C17 | C19 | sing | 1.53Å | 1.52Å | |
| C19 | N20 | sing | 1.47Å | 1.46Å | |
| C19 | C32 | sing | 1.53Å | 1.54Å | |
| N20 | C21 | sing | 1.35Å | 1.34Å | |
| C21 | O22 | doub | 1.21Å | 1.22Å | |
| C21 | C29 | sing | 1.51Å | 1.49Å | |
| N24 | C25 | sing | 1.47Å | 1.47Å | |
| N24 | C26 | sing | 1.34Å | 1.40Å | |
| N24 | C43 | sing | 1.40Å | 1.41Å | |
| C25 | C29 | sing | 1.54Å | 1.55Å | |
| C26 | O27 | doub | 1.22Å | 1.22Å | |
| C26 | O28 | sing | 1.34Å | 1.44Å | |
| O28 | C29 | sing | 1.46Å | 1.44Å | |
| C32 | C38 | sing | 1.51Å | 1.52Å | |
| 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 | 1.39Å | Aromatic |
| C36 | C37 | sing | 1.38Å | 1.40Å | Aromatic |
| C37 | C38 | doub | 1.38Å | 1.39Å | Aromatic |
| C40 | C41 | doub | 1.38Å | 1.39Å | Aromatic |
| C40 | C45 | sing | 1.38Å | 1.39Å | Aromatic |
| C41 | C42 | sing | 1.38Å | 1.40Å | Aromatic |
| C42 | C43 | doub | 1.39Å | 1.38Å | Aromatic |
| C42 | C46 | sing | 1.51Å | 1.50Å | |
| C43 | C44 | sing | 1.39Å | 1.39Å | Aromatic |
| C44 | C45 | doub | 1.38Å | 1.40Å | 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 | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C14 | H14B | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C15 | H15B | 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 | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C29 | H29 | sing | 1.09Å | 1.10Å | |
| 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 | |
| C40 | H40 | sing | 1.08Å | 1.08Å | |
| C41 | H41 | 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 | 115.9° | 111.5° |
| C1 | N1 | C2 | 112.6° | 117.9° |
| N1 | C1 | H1 | 122.0° | 124.2° |
| C1 | S1 | C3 | 86.0° | 90.8° |
| S1 | C1 | H1 | 122.1° | 124.2° |
| F1 | C46 | F2 | 108.2° | 109.5° |
| F1 | C46 | F3 | 108.4° | 109.5° |
| F1 | C46 | C42 | 108.1° | 109.5° |
| N1 | C2 | C3 | 109.9° | 111.8° |
| N1 | C2 | C7 | 130.6° | 129.7° |
| S1 | C3 | C2 | 115.6° | 108.0° |
| S1 | C3 | C4 | 125.7° | 131.7° |
| C3 | C2 | C7 | 119.4° | 118.5° |
| C2 | C3 | C4 | 118.6° | 120.3° |
| C2 | C7 | C6 | 121.9° | 120.5° |
| C2 | C7 | H7 | 119.1° | 119.8° |
| F2 | C46 | F3 | 110.6° | 109.4° |
| F2 | C46 | C42 | 112.1° | 109.5° |
| C3 | C4 | C5 | 122.2° | 120.0° |
| C3 | C4 | H4 | 118.9° | 120.0° |
| F3 | C46 | C42 | 109.4° | 109.5° |
| C4 | C5 | C6 | 117.3° | 120.0° |
| C4 | C5 | S8 | 124.3° | 120.0° |
| C5 | C4 | H4 | 118.9° | 120.0° |
| C6 | C5 | S8 | 118.4° | 120.0° |
| C5 | C6 | C7 | 120.5° | 120.8° |
| C5 | C6 | H6 | 119.7° | 119.6° |
| C5 | S8 | O9 | 111.6° | 106.4° |
| C5 | S8 | O10 | 109.3° | 106.4° |
| C5 | S8 | N11 | 111.4° | 107.2° |
| C7 | C6 | H6 | 119.8° | 119.6° |
| C6 | C7 | H7 | 119.0° | 119.8° |
| O9 | S8 | O10 | 111.6° | 123.1° |
| O9 | S8 | N11 | 107.0° | 106.4° |
| O10 | S8 | N11 | 105.7° | 106.4° |
| S8 | N11 | C12 | 112.9° | 120.0° |
| S8 | N11 | C16 | 114.2° | 120.0° |
| C12 | N11 | C16 | 114.2° | 120.0° |
| N11 | C12 | C13 | 111.8° | 109.5° |
| N11 | C12 | H12 | 108.7° | 109.4° |
| N11 | C12 | H12A | 108.7° | 109.5° |
| N11 | C16 | C17 | 109.1° | 109.4° |
| N11 | C16 | H16 | 109.6° | 109.5° |
| N11 | C16 | H16A | 109.6° | 109.5° |
| C12 | C13 | C14 | 111.6° | 109.5° |
| C12 | C13 | C15 | 110.2° | 109.5° |
| C13 | C12 | H12 | 108.7° | 109.5° |
| C13 | C12 | H12A | 108.7° | 109.5° |
| C12 | C13 | H13 | 107.4° | 109.5° |
| C14 | C13 | C15 | 109.1° | 109.5° |
| C14 | C13 | H13 | 108.5° | 109.4° |
| C13 | C14 | H14 | 109.5° | 109.4° |
| C13 | C14 | H14A | 109.5° | 109.4° |
| C13 | C14 | H14B | 109.5° | 109.5° |
| C15 | C13 | H13 | 110.0° | 109.5° |
| C13 | C15 | H15 | 109.5° | 109.5° |
| C13 | C15 | H15A | 109.5° | 109.4° |
| C13 | C15 | H15B | 109.5° | 109.4° |
| C16 | C17 | O18 | 110.5° | 109.5° |
| C16 | C17 | C19 | 111.6° | 109.4° |
| C17 | C16 | H16 | 109.6° | 109.5° |
| C17 | C16 | H16A | 109.6° | 109.5° |
| C16 | C17 | H17 | 107.5° | 109.5° |
| O18 | C17 | C19 | 110.0° | 109.5° |
| O18 | C17 | H17 | 109.2° | 109.5° |
| C17 | O18 | HO18 | 109.5° | 114.0° |
| C17 | C19 | N20 | 110.3° | 109.4° |
| C17 | C19 | C32 | 114.0° | 109.5° |
| C19 | C17 | H17 | 108.0° | 109.5° |
| C17 | C19 | H19 | 104.3° | 109.5° |
| N20 | C19 | C32 | 104.1° | 109.4° |
| C19 | N20 | C21 | 121.3° | 120.0° |
| N20 | C19 | H19 | 114.1° | 109.5° |
| C19 | N20 | HN20 | 119.4° | 120.0° |
| C19 | C32 | C38 | 110.5° | 109.5° |
| C32 | C19 | H19 | 110.4° | 109.5° |
| C19 | C32 | H32 | 109.1° | 109.5° |
| C19 | C32 | H32A | 109.1° | 109.4° |
| N20 | C21 | O22 | 125.0° | 120.0° |
| N20 | C21 | C29 | 117.3° | 120.0° |
| C21 | N20 | HN20 | 119.4° | 120.0° |
| O22 | C21 | C29 | 117.8° | 120.0° |
| C21 | C29 | C25 | 109.2° | 110.5° |
| C21 | C29 | O28 | 111.0° | 110.5° |
| C21 | C29 | H29 | 107.8° | 110.5° |
| C25 | N24 | C26 | 110.0° | 108.9° |
| C25 | N24 | C43 | 129.6° | 125.6° |
| N24 | C25 | C29 | 100.7° | 103.8° |
| N24 | C25 | H25 | 112.5° | 110.6° |
| N24 | C25 | H25A | 112.5° | 110.5° |
| C26 | N24 | C43 | 115.9° | 125.6° |
| N24 | C26 | O27 | 125.8° | 123.1° |
| N24 | C26 | O28 | 109.0° | 113.9° |
| N24 | C43 | C42 | 115.9° | 120.0° |
| N24 | C43 | C44 | 123.4° | 120.1° |
| C25 | C29 | O28 | 106.8° | 104.0° |
| C29 | C25 | H25 | 112.6° | 110.6° |
| C29 | C25 | H25A | 112.5° | 110.6° |
| C25 | C29 | H29 | 111.9° | 110.5° |
| O27 | C26 | O28 | 125.1° | 123.1° |
| C26 | O28 | C29 | 106.8° | 109.5° |
| O28 | C29 | H29 | 110.2° | 110.7° |
| C32 | C38 | C33 | 120.2° | 120.0° |
| C32 | C38 | C37 | 120.3° | 120.0° |
| C38 | C32 | H32 | 109.1° | 109.5° |
| C38 | C32 | H32A | 109.1° | 109.5° |
| C34 | C33 | C38 | 119.9° | 120.0° |
| C33 | C34 | C35 | 120.7° | 120.0° |
| C34 | C33 | H33 | 120.0° | 120.0° |
| C33 | C34 | H34 | 119.6° | 120.0° |
| C33 | C38 | C37 | 119.5° | 120.0° |
| C38 | C33 | H33 | 120.1° | 120.0° |
| C34 | C35 | C36 | 119.4° | 120.0° |
| C35 | C34 | H34 | 119.6° | 120.0° |
| C34 | C35 | H35 | 120.3° | 120.0° |
| C35 | C36 | C37 | 120.1° | 120.0° |
| C36 | C35 | H35 | 120.3° | 120.0° |
| C35 | C36 | H36 | 119.9° | 120.0° |
| C36 | C37 | C38 | 120.4° | 120.0° |
| C37 | C36 | H36 | 119.9° | 120.0° |
| C36 | C37 | H37 | 119.8° | 120.0° |
| C38 | C37 | H37 | 119.8° | 120.0° |
| C41 | C40 | C45 | 120.3° | 120.1° |
| C40 | C41 | C42 | 120.5° | 120.1° |
| C41 | C40 | H40 | 119.8° | 120.0° |
| C40 | C41 | H41 | 119.8° | 119.9° |
| C40 | C45 | C44 | 119.1° | 120.1° |
| C45 | C40 | H40 | 119.8° | 119.9° |
| C40 | C45 | H45 | 120.5° | 119.9° |
| C41 | C42 | C43 | 119.1° | 119.9° |
| C41 | C42 | C46 | 121.6° | 120.0° |
| C42 | C41 | H41 | 119.8° | 120.0° |
| C43 | C42 | C46 | 119.3° | 120.0° |
| C42 | C43 | C44 | 120.8° | 119.9° |
| C43 | C44 | C45 | 120.2° | 119.9° |
| C43 | C44 | H44 | 119.9° | 120.0° |
| C45 | C44 | H44 | 119.9° | 120.0° |
| C44 | C45 | H45 | 120.4° | 120.0° |
| H12 | C12 | H12A | 110.2° | 109.4° |
| H14 | C14 | H14A | 109.4° | 109.5° |
| H14 | C14 | H14B | 109.5° | 109.5° |
| H14A | C14 | H14B | 109.5° | 109.5° |
| H15 | C15 | H15A | 109.5° | 109.5° |
| H15 | C15 | H15B | 109.4° | 109.5° |
| H15A | C15 | H15B | 109.5° | 109.5° |
| H16 | C16 | H16A | 109.3° | 109.5° |
| H25 | C25 | H25A | 106.3° | 110.6° |
| H32 | C32 | H32A | 109.8° | 109.4° |
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 | 1.1° | 0.0° |
| C1 | N1 | C2 | C3 | 1.0° | 0.0° |
| C1 | N1 | C2 | C7 | 179.0° | 180.0° |
| S1 | C1 | N1 | C2 | 1.5° | 0.0° |
| C1 | S1 | C3 | C2 | 0.5° | 0.0° |
| C1 | S1 | C3 | C4 | 179.9° | 180.0° |
| F1 | C46 | F2 | F3 | 118.6° | 120.0° |
| F1 | C46 | F2 | C42 | 119.1° | 120.0° |
| F1 | C46 | F3 | C42 | 117.6° | 120.0° |
| F1 | C46 | C42 | C41 | 126.5° | 0.0° |
| F1 | C46 | C42 | C43 | 53.3° | 179.9° |
| N1 | C2 | C3 | S1 | 0.2° | 0.0° |
| N1 | C2 | C3 | C7 | 179.9° | 180.0° |
| N1 | C2 | C3 | C4 | 179.3° | 180.0° |
| N1 | C2 | C7 | C6 | 179.6° | 179.9° |
| C2 | N1 | C1 | H1 | 178.5° | 179.7° |
| N1 | C2 | C7 | H7 | 0.5° | 0.0° |
| S1 | C3 | C2 | C4 | 179.5° | 180.0° |
| S1 | C3 | C2 | C7 | 179.8° | 180.0° |
| S1 | C3 | C4 | C5 | 179.6° | 179.9° |
| C3 | S1 | C1 | H1 | 178.9° | 179.8° |
| S1 | C3 | C4 | H4 | 0.4° | 0.0° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C3 | C2 | C7 | C6 | 0.4° | 0.1° |
| C2 | C3 | C4 | H4 | 179.8° | 180.0° |
| C3 | C2 | C7 | H7 | 179.6° | 179.9° |
| C7 | C2 | C3 | C4 | 0.7° | 0.1° |
| C2 | C7 | C6 | C5 | 0.5° | 0.1° |
| C2 | C7 | C6 | H7 | 180.0° | 179.9° |
| C2 | C7 | C6 | H6 | 179.6° | 179.9° |
| F2 | C46 | F3 | C42 | 123.9° | 120.0° |
| F2 | C46 | C42 | C41 | 114.4° | 120.0° |
| F2 | C46 | C42 | C43 | 65.8° | 59.9° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.6° | 0.0° |
| C3 | C4 | C5 | S8 | 179.1° | 180.0° |
| F3 | C46 | C42 | C41 | 8.7° | 120.0° |
| F3 | C46 | C42 | C43 | 171.1° | 60.0° |
| C4 | C5 | C6 | S8 | 179.7° | 180.0° |
| C4 | C5 | C6 | C7 | 0.9° | 0.0° |
| C4 | C5 | S8 | O9 | 149.7° | 156.4° |
| C4 | C5 | S8 | O10 | 25.7° | 23.6° |
| C4 | C5 | S8 | N11 | 90.7° | 90.0° |
| C4 | C5 | C6 | H6 | 179.1° | 179.9° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C6 | C5 | S8 | O9 | 30.6° | 23.6° |
| C6 | C5 | S8 | O10 | 154.6° | 156.5° |
| C6 | C5 | S8 | N11 | 89.0° | 90.0° |
| C6 | C5 | C4 | H4 | 179.4° | 180.0° |
| C5 | C6 | C7 | H7 | 179.6° | 179.9° |
| S8 | C5 | C6 | C7 | 178.8° | 179.9° |
| C5 | S8 | O9 | O10 | 122.7° | 122.9° |
| C5 | S8 | O9 | N11 | 122.1° | 114.1° |
| C5 | S8 | O10 | N11 | 120.0° | 114.1° |
| C5 | S8 | N11 | C12 | 50.8° | 90.1° |
| C5 | S8 | N11 | C16 | 81.9° | 90.0° |
| S8 | C5 | C4 | H4 | 0.9° | 0.1° |
| S8 | C5 | C6 | H6 | 1.2° | 0.1° |
| O9 | S8 | O10 | N11 | 116.0° | 123.0° |
| O9 | S8 | N11 | C12 | 173.1° | 23.5° |
| O9 | S8 | N11 | C16 | 40.4° | 156.4° |
| O10 | S8 | N11 | C12 | 67.9° | 156.4° |
| O10 | S8 | N11 | C16 | 159.4° | 23.5° |
| S8 | N11 | C12 | C16 | 132.7° | 179.9° |
| S8 | N11 | C12 | C13 | 150.6° | 95.0° |
| S8 | N11 | C16 | C17 | 120.4° | 95.0° |
| S8 | N11 | C12 | H12 | 30.6° | 145.0° |
| S8 | N11 | C12 | H12A | 89.4° | 25.1° |
| S8 | N11 | C16 | H16 | 119.6° | 145.0° |
| S8 | N11 | C16 | H16A | 0.4° | 25.0° |
| N11 | C12 | C13 | H12 | 120.0° | 120.0° |
| N11 | C12 | C13 | H12A | 120.0° | 120.1° |
| N11 | C12 | C13 | C14 | 61.9° | 175.0° |
| N11 | C12 | C13 | C15 | 176.6° | 65.0° |
| C12 | N11 | C16 | C17 | 107.5° | 85.0° |
| N11 | C12 | H12 | H12A | 119.0° | 120.0° |
| N11 | C12 | C13 | H13 | 56.9° | 55.0° |
| C12 | N11 | C16 | H16 | 12.5° | 35.0° |
| C12 | N11 | C16 | H16A | 132.5° | 155.0° |
| C16 | N11 | C12 | C13 | 76.7° | 84.9° |
| N11 | C16 | C17 | H16 | 120.0° | 120.0° |
| N11 | C16 | C17 | H16A | 120.0° | 120.0° |
| N11 | C16 | C17 | O18 | 172.4° | 65.0° |
| N11 | C16 | C17 | C19 | 64.9° | 175.0° |
| C16 | N11 | C12 | H12 | 163.3° | 35.1° |
| C16 | N11 | C12 | H12A | 43.3° | 155.0° |
| N11 | C16 | H16 | H16A | 120.1° | 120.0° |
| N11 | C16 | C17 | H17 | 53.4° | 55.0° |
| C12 | C13 | C14 | C15 | 122.0° | 120.0° |
| C12 | C13 | C14 | H13 | 118.1° | 120.0° |
| C12 | C13 | C15 | H13 | 118.2° | 120.0° |
| C13 | C12 | H12 | H12A | 119.1° | 120.0° |
| C12 | C13 | C14 | H14 | 180.0° | 60.0° |
| C12 | C13 | C14 | H14A | 60.0° | 180.0° |
| C12 | C13 | C14 | H14B | 60.0° | 60.0° |
| C12 | C13 | C15 | H15 | 180.0° | 60.0° |
| C12 | C13 | C15 | H15A | 60.0° | 60.0° |
| C12 | C13 | C15 | H15B | 60.0° | 180.0° |
| C14 | C13 | C15 | H13 | 118.9° | 120.0° |
| C14 | C13 | C12 | H12 | 58.1° | 55.0° |
| C14 | C13 | C12 | H12A | 178.1° | 65.0° |
| C13 | C14 | H14 | H14A | 120.0° | 119.9° |
| C13 | C14 | H14 | H14B | 120.0° | 120.0° |
| C13 | C14 | H14A | H14B | 120.0° | 120.0° |
| C14 | C13 | C15 | H15 | 57.1° | 60.0° |
| C14 | C13 | C15 | H15A | 62.9° | 180.0° |
| C14 | C13 | C15 | H15B | 177.1° | 60.0° |
| C15 | C13 | C12 | H12 | 63.4° | 175.0° |
| C15 | C13 | C12 | H12A | 56.6° | 55.0° |
| C15 | C13 | C14 | H14 | 58.0° | 60.0° |
| C15 | C13 | C14 | H14A | 177.9° | 60.0° |
| C15 | C13 | C14 | H14B | 62.1° | 180.0° |
| C13 | C15 | H15 | H15A | 120.0° | 120.0° |
| C13 | C15 | H15 | H15B | 120.0° | 120.0° |
| C13 | C15 | H15A | H15B | 120.0° | 119.9° |
| C16 | C17 | O18 | C19 | 123.7° | 120.0° |
| C16 | C17 | O18 | H17 | 118.0° | 120.0° |
| C16 | C17 | C19 | H17 | 117.9° | 120.0° |
| C16 | C17 | C19 | N20 | 167.7° | 175.0° |
| C16 | C17 | C19 | C32 | 75.6° | 65.0° |
| C17 | C16 | H16 | H16A | 120.1° | 120.1° |
| C16 | C17 | O18 | HO18 | 180.0° | 60.0° |
| C16 | C17 | C19 | H19 | 44.8° | 55.0° |
| O18 | C17 | C19 | H17 | 119.1° | 120.0° |
| O18 | C17 | C19 | N20 | 69.3° | 65.0° |
| O18 | C17 | C19 | C32 | 47.4° | 55.0° |
| O18 | C17 | C16 | H16 | 52.4° | 55.0° |
| O18 | C17 | C16 | H16A | 67.6° | 175.0° |
| O18 | C17 | C19 | H19 | 167.9° | 175.0° |
| C17 | C19 | N20 | C32 | 122.6° | 120.0° |
| C17 | C19 | N20 | H19 | 116.9° | 120.0° |
| C17 | C19 | C32 | H19 | 117.0° | 120.1° |
| C17 | C19 | N20 | C21 | 116.6° | 155.0° |
| C17 | C19 | C32 | C38 | 173.9° | 175.0° |
| C19 | C17 | C16 | H16 | 175.1° | 65.0° |
| C19 | C17 | C16 | H16A | 55.1° | 55.0° |
| C19 | C17 | O18 | HO18 | 56.3° | 59.9° |
| C17 | C19 | N20 | HN20 | 63.4° | 25.0° |
| C17 | C19 | C32 | H32 | 53.9° | 64.9° |
| C17 | C19 | C32 | H32A | 66.1° | 55.0° |
| N20 | C19 | C32 | H19 | 122.9° | 120.0° |
| C19 | N20 | C21 | HN20 | 180.0° | 180.0° |
| C19 | N20 | C21 | O22 | 5.1° | 0.0° |
| C19 | N20 | C21 | C29 | 175.2° | 180.0° |
| N20 | C19 | C32 | C38 | 53.7° | 65.0° |
| N20 | C19 | C17 | H17 | 49.8° | 55.0° |
| N20 | C19 | C32 | H32 | 66.3° | 55.0° |
| N20 | C19 | C32 | H32A | 173.7° | 175.0° |
| C32 | C19 | N20 | C21 | 120.8° | 85.0° |
| C19 | C32 | C38 | H32 | 120.0° | 120.0° |
| C19 | C32 | C38 | H32A | 120.0° | 119.9° |
| C19 | C32 | C38 | C33 | 106.2° | 90.1° |
| C19 | C32 | C38 | C37 | 72.9° | 90.0° |
| C32 | C19 | C17 | H17 | 166.5° | 175.0° |
| C32 | C19 | N20 | HN20 | 59.2° | 95.0° |
| C19 | C32 | H32 | H32A | 119.6° | 119.9° |
| N20 | C21 | O22 | C29 | 179.6° | 180.0° |
| N20 | C21 | C29 | C25 | 121.1° | 65.0° |
| N20 | C21 | C29 | O28 | 3.6° | 179.6° |
| C21 | N20 | C19 | H19 | 0.4° | 35.0° |
| N20 | C21 | C29 | H29 | 117.1° | 57.6° |
| O22 | C21 | C29 | C25 | 59.2° | 115.0° |
| O22 | C21 | C29 | O28 | 176.7° | 0.4° |
| O22 | C21 | N20 | HN20 | 174.9° | 180.0° |
| O22 | C21 | C29 | H29 | 62.5° | 122.4° |
| C21 | C29 | C25 | N24 | 145.5° | 118.6° |
| C21 | C29 | C25 | O28 | 120.1° | 118.6° |
| C21 | C29 | C25 | H29 | 119.3° | 122.6° |
| C21 | C29 | O28 | C26 | 137.9° | 118.6° |
| C21 | C29 | O28 | H29 | 119.3° | 122.7° |
| C29 | C21 | N20 | HN20 | 4.8° | 0.0° |
| C21 | C29 | C25 | H25 | 94.5° | 122.8° |
| C21 | C29 | C25 | H25A | 25.5° | 0.0° |
| C25 | N24 | C26 | C43 | 158.5° | 179.8° |
| N24 | C25 | C29 | H25 | 120.0° | 118.6° |
| N24 | C25 | C29 | H25A | 120.0° | 118.6° |
| C25 | N24 | C26 | O27 | 168.6° | 180.0° |
| C25 | N24 | C26 | O28 | 13.0° | 0.0° |
| N24 | C25 | C29 | O28 | 25.4° | 0.0° |
| C25 | N24 | C43 | C42 | 112.6° | 90.0° |
| C25 | N24 | C43 | C44 | 68.1° | 89.9° |
| N24 | C25 | H25 | H25A | 123.5° | 122.8° |
| N24 | C25 | C29 | H29 | 95.2° | 118.8° |
| C26 | N24 | C25 | C29 | 23.2° | 0.0° |
| N24 | C26 | O27 | O28 | 178.1° | 180.0° |
| N24 | C26 | O28 | C29 | 4.3° | 0.0° |
| C26 | N24 | C43 | C42 | 93.9° | 89.7° |
| C26 | N24 | C43 | C44 | 85.4° | 90.3° |
| C26 | N24 | C25 | H25 | 143.3° | 118.6° |
| C26 | N24 | C25 | H25A | 96.7° | 118.6° |
| C43 | N24 | C25 | C29 | 177.9° | 179.8° |
| C43 | N24 | C26 | O27 | 10.2° | 0.2° |
| C43 | N24 | C26 | O28 | 171.5° | 179.8° |
| N24 | C43 | C42 | C41 | 179.4° | 180.0° |
| N24 | C43 | C42 | C44 | 179.3° | 179.9° |
| N24 | C43 | C42 | C46 | 0.8° | 0.0° |
| N24 | C43 | C44 | C45 | 179.6° | 180.0° |
| C43 | N24 | C25 | H25 | 62.1° | 61.6° |
| C43 | N24 | C25 | H25A | 57.9° | 61.2° |
| N24 | C43 | C44 | H44 | 0.4° | 0.0° |
| C25 | C29 | O28 | C26 | 18.9° | 0.0° |
| C25 | C29 | O28 | H29 | 121.7° | 118.7° |
| C29 | C25 | H25 | H25A | 123.6° | 122.8° |
| O27 | C26 | O28 | C29 | 174.0° | 180.0° |
| C26 | O28 | C29 | H29 | 102.8° | 118.7° |
| O28 | C29 | C25 | H25 | 145.4° | 118.6° |
| O28 | C29 | C25 | H25A | 94.5° | 118.6° |
| C32 | C38 | C33 | C34 | 179.1° | 180.0° |
| C32 | C38 | C33 | C37 | 179.0° | 179.9° |
| C32 | C38 | C37 | C36 | 179.0° | 180.0° |
| C38 | C32 | C19 | H19 | 69.1° | 54.9° |
| C38 | C32 | H32 | H32A | 119.6° | 120.0° |
| C32 | C38 | C33 | H33 | 0.9° | 0.2° |
| C32 | C38 | C37 | H37 | 1.0° | 0.0° |
| C34 | C33 | C38 | H33 | 180.0° | 179.8° |
| C33 | C34 | C35 | H34 | 180.0° | 180.0° |
| C33 | C34 | C35 | C36 | 0.2° | 0.0° |
| C34 | C33 | C38 | C37 | 0.1° | 0.1° |
| C33 | C34 | C35 | H35 | 179.8° | 180.0° |
| C38 | C33 | C34 | C35 | 0.2° | 0.1° |
| C33 | C38 | C37 | C36 | 0.1° | 0.0° |
| C33 | C38 | C32 | H32 | 13.8° | 30.0° |
| C33 | C38 | C32 | H32A | 133.8° | 150.0° |
| C38 | C33 | C34 | H34 | 179.8° | 179.9° |
| C33 | C38 | C37 | H37 | 179.9° | 180.0° |
| C34 | C35 | C36 | H35 | 180.0° | 179.9° |
| C34 | C35 | C36 | C37 | 0.0° | 0.0° |
| C35 | C34 | C33 | H33 | 179.8° | 179.7° |
| C34 | C35 | C36 | H36 | 180.0° | 179.9° |
| C35 | C36 | C37 | H36 | 180.0° | 179.9° |
| C35 | C36 | C37 | C38 | 0.1° | 0.0° |
| C36 | C35 | C34 | H34 | 179.9° | 180.0° |
| C35 | C36 | C37 | H37 | 179.9° | 180.0° |
| C36 | C37 | C38 | H37 | 180.0° | 180.0° |
| C37 | C36 | C35 | H35 | 180.0° | 179.9° |
| C37 | C38 | C32 | H32 | 167.1° | 150.0° |
| C37 | C38 | C32 | H32A | 47.2° | 30.0° |
| C37 | C38 | C33 | H33 | 179.9° | 179.7° |
| C38 | C37 | C36 | H36 | 179.9° | 179.9° |
| C41 | C40 | C45 | H40 | 180.0° | 179.8° |
| C40 | C41 | C42 | H41 | 180.0° | 180.0° |
| C40 | C41 | C42 | C43 | 0.0° | 0.0° |
| C40 | C41 | C42 | C46 | 179.8° | 180.0° |
| C41 | C40 | C45 | C44 | 0.4° | 0.0° |
| C41 | C40 | C45 | H45 | 179.6° | 180.0° |
| C45 | C40 | C41 | C42 | 0.1° | 0.1° |
| C40 | C45 | C44 | C43 | 0.5° | 0.0° |
| C40 | C45 | C44 | H45 | 180.0° | 180.0° |
| C45 | C40 | C41 | H41 | 179.9° | 180.0° |
| C40 | C45 | C44 | H44 | 179.5° | 180.0° |
| C41 | C42 | C43 | C46 | 179.8° | 180.0° |
| C41 | C42 | C43 | C44 | 0.1° | 0.0° |
| C42 | C41 | C40 | H40 | 179.8° | 179.8° |
| C42 | C43 | C44 | C45 | 0.4° | 0.0° |
| C43 | C42 | C41 | H41 | 180.0° | 180.0° |
| C42 | C43 | C44 | H44 | 179.6° | 180.0° |
| C46 | C42 | C43 | C44 | 179.9° | 180.0° |
| C46 | C42 | C41 | H41 | 0.2° | 0.1° |
| C43 | C44 | C45 | H44 | 180.0° | 180.0° |
| C43 | C44 | C45 | H45 | 179.5° | 180.0° |
| C44 | C45 | C40 | H40 | 179.6° | 179.8° |
| H6 | C6 | C7 | H7 | 0.4° | 0.1° |
| H12 | C12 | C13 | H13 | 176.9° | 65.0° |
| H12A | C12 | C13 | H13 | 63.1° | 175.1° |
| H13 | C13 | C14 | H14 | 61.8° | 180.0° |
| H13 | C13 | C14 | H14A | 58.1° | 60.1° |
| H13 | C13 | C14 | H14B | 178.1° | 60.0° |
| H13 | C13 | C15 | H15 | 61.8° | 180.0° |
| H13 | C13 | C15 | H15A | 178.2° | 60.0° |
| H13 | C13 | C15 | H15B | 58.2° | 59.9° |
| H14 | C14 | H14A | H14B | 120.0° | 120.0° |
| H15 | C15 | H15A | H15B | 120.0° | 120.1° |
| H16 | C16 | C17 | H17 | 66.7° | 175.0° |
| H16A | C16 | C17 | H17 | 173.4° | 65.0° |
| H17 | C17 | O18 | HO18 | 62.0° | 180.0° |
| H17 | C17 | C19 | H19 | 73.1° | 65.0° |
| H19 | C19 | N20 | HN20 | 179.6° | 145.0° |
| H19 | C19 | C32 | H32 | 170.9° | 175.0° |
| H19 | C19 | C32 | H32A | 50.9° | 65.0° |
| H25 | C25 | C29 | H29 | 24.8° | 0.2° |
| H25A | C25 | C29 | H29 | 144.8° | 122.6° |
| H33 | C33 | C34 | H34 | 0.2° | 0.3° |
| H34 | C34 | C35 | H35 | 0.2° | 0.1° |
| H35 | C35 | C36 | H36 | 0.0° | 0.0° |
| H36 | C36 | C37 | H37 | 0.1° | 0.1° |
| H40 | C40 | C41 | H41 | 0.2° | 0.2° |
| H40 | C40 | C45 | H45 | 0.4° | 0.2° |
| H44 | C44 | C45 | H45 | 0.5° | 0.0° |
