PRD_000955
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | doub | 1.30Å | 1.37Å | Aromatic |
| C1 | C4 | sing | 1.41Å | 1.40Å | Aromatic |
| N1 | O1 | sing | 1.21Å | 1.35Å | Aromatic |
| O1 | C3 | sing | 1.35Å | 1.35Å | Aromatic |
| S1 | C2 | sing | 1.76Å | 1.73Å | Aromatic |
| S1 | C5 | sing | 1.76Å | 1.75Å | Aromatic |
| C2 | C3 | sing | 1.47Å | 1.50Å | Aromatic |
| C2 | C7 | doub | 1.36Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.37Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.34Å | 1.39Å | Aromatic |
| C5 | S8 | sing | 1.76Å | 1.68Å | |
| C6 | C7 | sing | 1.38Å | 1.41Å | Aromatic |
| S8 | O9 | doub | 1.42Å | 1.43Å | |
| S8 | O10 | doub | 1.42Å | 1.44Å | |
| S8 | N11 | sing | 1.66Å | 1.63Å | |
| N11 | C12 | sing | 1.47Å | 1.49Å | |
| N11 | C16 | sing | 1.47Å | 1.48Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C13 | C15 | sing | 1.53Å | 1.53Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C17 | O18 | sing | 1.43Å | 1.44Å | |
| C17 | C19 | sing | 1.53Å | 1.53Å | |
| C19 | N20 | sing | 1.46Å | 1.45Å | |
| C19 | C32 | sing | 1.53Å | 1.53Å | |
| N20 | C21 | sing | 1.35Å | 1.33Å | |
| C21 | C22 | sing | 1.48Å | 1.50Å | |
| C21 | O22 | doub | 1.21Å | 1.22Å | |
| C22 | C23 | doub | 1.40Å | 1.40Å | Aromatic |
| C22 | C27 | sing | 1.40Å | 1.38Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C26 | sing | 1.39Å | 1.40Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.40Å | Aromatic |
| C26 | O27 | sing | 1.36Å | 1.36Å | |
| 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 | 1.39Å | Aromatic |
| C37 | C38 | doub | 1.38Å | 1.39Å | 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 | |
| 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 |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C4 | 109.6° | 106.6° |
| C1 | N1 | O1 | 106.9° | 112.0° |
| N1 | C1 | H1 | 125.2° | 126.6° |
| C1 | C4 | C3 | 104.4° | 103.9° |
| C4 | C1 | H1 | 125.2° | 126.7° |
| C1 | C4 | H4 | 127.8° | 128.0° |
| N1 | O1 | C3 | 109.4° | 111.4° |
| O1 | C3 | C2 | 125.2° | 126.9° |
| O1 | C3 | C4 | 109.6° | 106.1° |
| C2 | S1 | C5 | 87.1° | 91.1° |
| S1 | C2 | C3 | 119.7° | 125.3° |
| S1 | C2 | C7 | 116.1° | 109.3° |
| S1 | C5 | C6 | 115.3° | 110.0° |
| S1 | C5 | S8 | 122.2° | 125.0° |
| C3 | C2 | C7 | 124.2° | 125.4° |
| C2 | C3 | C4 | 125.1° | 127.0° |
| C2 | C7 | C6 | 110.6° | 114.4° |
| C2 | C7 | H7 | 124.7° | 122.8° |
| C3 | C4 | H4 | 127.8° | 128.1° |
| C6 | C5 | S8 | 122.5° | 125.0° |
| C5 | C6 | C7 | 110.9° | 115.2° |
| C5 | C6 | H6 | 124.6° | 122.4° |
| C5 | S8 | O9 | 108.3° | 106.4° |
| C5 | S8 | O10 | 109.8° | 106.4° |
| C5 | S8 | N11 | 113.5° | 107.2° |
| C7 | C6 | H6 | 124.5° | 122.4° |
| C6 | C7 | H7 | 124.7° | 122.8° |
| O9 | S8 | O10 | 114.1° | 123.2° |
| O9 | S8 | N11 | 108.1° | 106.4° |
| O10 | S8 | N11 | 103.2° | 106.4° |
| S8 | N11 | C12 | 113.2° | 120.0° |
| S8 | N11 | C16 | 113.3° | 120.0° |
| C12 | N11 | C16 | 113.8° | 120.0° |
| N11 | C12 | C13 | 110.9° | 109.5° |
| N11 | C12 | H12 | 109.0° | 109.5° |
| N11 | C12 | H12A | 109.0° | 109.4° |
| N11 | C16 | C17 | 107.7° | 109.5° |
| N11 | C16 | H16 | 110.0° | 109.5° |
| N11 | C16 | H16A | 110.0° | 109.4° |
| C12 | C13 | C14 | 110.2° | 109.5° |
| C12 | C13 | C15 | 112.6° | 109.5° |
| C13 | C12 | H12 | 109.0° | 109.5° |
| C13 | C12 | H12A | 109.0° | 109.5° |
| C12 | C13 | H13 | 106.9° | 109.5° |
| C14 | C13 | C15 | 109.6° | 109.4° |
| C14 | C13 | H13 | 110.0° | 109.4° |
| C13 | C14 | H14 | 109.5° | 109.5° |
| C13 | C14 | H14A | 109.5° | 109.5° |
| C13 | C14 | H14B | 109.5° | 109.5° |
| C15 | C13 | H13 | 107.5° | 109.5° |
| C13 | C15 | H15 | 109.5° | 109.4° |
| C13 | C15 | H15A | 109.5° | 109.5° |
| C13 | C15 | H15B | 109.4° | 109.5° |
| C16 | C17 | O18 | 109.3° | 109.5° |
| C16 | C17 | C19 | 113.3° | 109.4° |
| C17 | C16 | H16 | 110.0° | 109.5° |
| C17 | C16 | H16A | 110.1° | 109.5° |
| C16 | C17 | H17 | 107.1° | 109.5° |
| O18 | C17 | C19 | 109.9° | 109.5° |
| O18 | C17 | H17 | 110.6° | 109.5° |
| C17 | O18 | HO18 | 109.5° | 114.0° |
| C17 | C19 | N20 | 109.1° | 109.5° |
| C17 | C19 | C32 | 114.3° | 109.4° |
| C19 | C17 | H17 | 106.5° | 109.4° |
| C17 | C19 | H19 | 105.7° | 109.4° |
| N20 | C19 | C32 | 107.2° | 109.5° |
| C19 | N20 | C21 | 125.4° | 120.0° |
| N20 | C19 | H19 | 112.9° | 109.5° |
| C19 | N20 | HN20 | 117.3° | 120.0° |
| C19 | C32 | C38 | 110.0° | 109.5° |
| C32 | C19 | H19 | 107.7° | 109.5° |
| C19 | C32 | H32 | 109.3° | 109.5° |
| C19 | C32 | H32A | 109.3° | 109.5° |
| N20 | C21 | C22 | 116.7° | 120.0° |
| N20 | C21 | O22 | 124.0° | 120.0° |
| C21 | N20 | HN20 | 117.3° | 120.0° |
| C22 | C21 | O22 | 119.1° | 120.0° |
| C21 | C22 | C23 | 118.2° | 120.1° |
| C21 | C22 | C27 | 121.2° | 120.2° |
| C23 | C22 | C27 | 120.5° | 119.7° |
| C22 | C23 | C24 | 120.5° | 120.0° |
| C22 | C23 | H23 | 119.7° | 120.0° |
| C22 | C27 | C26 | 119.0° | 119.8° |
| C22 | C27 | H27 | 120.5° | 120.1° |
| C23 | C24 | C25 | 119.2° | 120.2° |
| C24 | C23 | H23 | 119.7° | 120.0° |
| C23 | C24 | H24 | 120.4° | 119.9° |
| C24 | C25 | C26 | 120.1° | 120.2° |
| C25 | C24 | H24 | 120.4° | 119.9° |
| C24 | C25 | H25 | 119.9° | 119.9° |
| C25 | C26 | C27 | 120.7° | 120.0° |
| C25 | C26 | O27 | 119.9° | 120.0° |
| C26 | C25 | H25 | 120.0° | 119.9° |
| C27 | C26 | O27 | 119.4° | 120.0° |
| C26 | C27 | H27 | 120.5° | 120.1° |
| C26 | O27 | HO27 | 109.5° | 114.0° |
| C32 | C38 | C33 | 120.1° | 120.0° |
| C32 | C38 | C37 | 120.5° | 120.0° |
| C38 | C32 | H32 | 109.3° | 109.4° |
| C38 | C32 | H32A | 109.3° | 109.5° |
| C34 | C33 | C38 | 120.1° | 120.0° |
| C33 | C34 | C35 | 120.3° | 120.0° |
| C34 | C33 | H33 | 120.0° | 120.0° |
| C33 | C34 | H34 | 119.8° | 120.0° |
| C33 | C38 | C37 | 119.5° | 120.0° |
| C38 | C33 | H33 | 120.0° | 120.0° |
| C34 | C35 | C36 | 120.0° | 120.0° |
| C35 | C34 | H34 | 119.8° | 120.0° |
| C34 | C35 | H35 | 120.0° | 120.0° |
| C35 | C36 | C37 | 119.9° | 120.0° |
| C36 | C35 | H35 | 120.0° | 120.0° |
| C35 | C36 | H36 | 120.1° | 120.1° |
| C36 | C37 | C38 | 120.3° | 120.0° |
| C37 | C36 | H36 | 120.1° | 119.9° |
| C36 | C37 | H37 | 119.8° | 120.0° |
| C38 | C37 | H37 | 119.8° | 120.0° |
| H12 | C12 | H12A | 109.9° | 109.4° |
| H14 | C14 | H14A | 109.5° | 109.5° |
| H14 | C14 | H14B | 109.5° | 109.4° |
| H14A | C14 | H14B | 109.5° | 109.4° |
| H15 | C15 | H15A | 109.5° | 109.5° |
| H15 | C15 | H15B | 109.5° | 109.4° |
| H15A | C15 | H15B | 109.5° | 109.5° |
| H16 | C16 | H16A | 108.9° | 109.5° |
| H32 | C32 | H32A | 109.6° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C4 | H1 | 180.0° | 179.8° |
| C1 | N1 | O1 | C3 | 0.2° | 0.0° |
| N1 | C1 | C4 | C3 | 0.3° | 0.0° |
| N1 | C1 | C4 | H4 | 179.7° | 180.0° |
| C4 | C1 | N1 | O1 | 0.0° | 0.0° |
| C1 | C4 | C3 | O1 | 0.4° | 0.0° |
| C1 | C4 | C3 | C2 | 179.5° | 180.0° |
| C1 | C4 | C3 | H4 | 180.0° | 179.9° |
| N1 | O1 | C3 | C2 | 179.5° | 180.0° |
| N1 | O1 | C3 | C4 | 0.4° | 0.0° |
| O1 | N1 | C1 | H1 | 180.0° | 179.7° |
| O1 | C3 | C2 | S1 | 179.3° | 180.0° |
| O1 | C3 | C2 | C4 | 179.9° | 179.9° |
| O1 | C3 | C2 | C7 | 0.1° | 0.0° |
| O1 | C3 | C4 | H4 | 179.6° | 180.0° |
| S1 | C2 | C3 | C7 | 179.2° | 179.9° |
| S1 | C2 | C3 | C4 | 0.6° | 0.1° |
| C2 | S1 | C5 | C6 | 0.7° | 0.0° |
| C2 | S1 | C5 | S8 | 179.5° | 180.0° |
| S1 | C2 | C7 | C6 | 0.2° | 0.0° |
| S1 | C2 | C7 | H7 | 179.8° | 180.0° |
| C5 | S1 | C2 | C3 | 179.8° | 179.9° |
| C5 | S1 | C2 | C7 | 0.5° | 0.0° |
| S1 | C5 | C6 | S8 | 179.8° | 180.0° |
| S1 | C5 | C6 | C7 | 0.7° | 0.0° |
| S1 | C5 | S8 | O9 | 151.5° | 23.6° |
| S1 | C5 | S8 | O10 | 26.4° | 156.5° |
| S1 | C5 | S8 | N11 | 88.5° | 90.0° |
| S1 | C5 | C6 | H6 | 179.3° | 180.0° |
| C3 | C2 | C7 | C6 | 179.5° | 179.9° |
| C2 | C3 | C4 | H4 | 0.5° | 0.1° |
| C3 | C2 | C7 | H7 | 0.6° | 0.0° |
| C7 | C2 | C3 | C4 | 179.8° | 180.0° |
| C2 | C7 | C6 | C5 | 0.3° | 0.0° |
| C2 | C7 | C6 | H7 | 180.0° | 179.9° |
| C2 | C7 | C6 | H6 | 179.7° | 180.0° |
| C3 | C4 | C1 | H1 | 179.8° | 179.7° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C6 | C5 | S8 | O9 | 28.3° | 156.4° |
| C6 | C5 | S8 | O10 | 153.4° | 23.5° |
| C6 | C5 | S8 | N11 | 91.7° | 90.0° |
| C5 | C6 | C7 | H7 | 179.7° | 179.9° |
| S8 | C5 | C6 | C7 | 179.5° | 180.0° |
| C5 | S8 | O9 | O10 | 122.6° | 122.9° |
| C5 | S8 | O9 | N11 | 123.3° | 114.1° |
| C5 | S8 | O10 | N11 | 121.3° | 114.1° |
| C5 | S8 | N11 | C12 | 52.8° | 90.0° |
| C5 | S8 | N11 | C16 | 78.6° | 90.0° |
| S8 | C5 | C6 | H6 | 0.5° | 0.0° |
| O9 | S8 | O10 | N11 | 116.9° | 123.0° |
| O9 | S8 | N11 | C12 | 172.9° | 23.5° |
| O9 | S8 | N11 | C16 | 41.4° | 156.5° |
| O10 | S8 | N11 | C12 | 65.9° | 156.5° |
| O10 | S8 | N11 | C16 | 162.6° | 23.5° |
| S8 | N11 | C12 | C16 | 131.3° | 180.0° |
| S8 | N11 | C12 | C13 | 147.8° | 93.4° |
| S8 | N11 | C16 | C17 | 120.8° | 94.1° |
| S8 | N11 | C12 | H12 | 27.8° | 146.6° |
| S8 | N11 | C12 | H12A | 92.2° | 26.6° |
| S8 | N11 | C16 | H16 | 119.2° | 146.0° |
| S8 | N11 | C16 | H16A | 0.8° | 26.0° |
| N11 | C12 | C13 | H12 | 120.0° | 120.1° |
| N11 | C12 | C13 | H12A | 120.0° | 120.0° |
| N11 | C12 | C13 | C14 | 178.6° | 65.3° |
| N11 | C12 | C13 | C15 | 58.7° | 174.7° |
| C12 | N11 | C16 | C17 | 108.0° | 86.0° |
| N11 | C12 | H12 | H12A | 119.4° | 120.0° |
| N11 | C12 | C13 | H13 | 59.1° | 54.7° |
| C12 | N11 | C16 | H16 | 11.9° | 34.0° |
| C12 | N11 | C16 | H16A | 132.0° | 154.0° |
| C16 | N11 | C12 | C13 | 81.0° | 86.6° |
| N11 | C16 | C17 | H16 | 120.0° | 120.0° |
| N11 | C16 | C17 | H16A | 120.0° | 120.0° |
| N11 | C16 | C17 | O18 | 165.9° | 65.0° |
| N11 | C16 | C17 | C19 | 71.2° | 175.0° |
| C16 | N11 | C12 | H12 | 159.1° | 33.4° |
| C16 | N11 | C12 | H12A | 39.1° | 153.4° |
| N11 | C16 | H16 | H16A | 120.7° | 120.0° |
| N11 | C16 | C17 | H17 | 46.0° | 55.1° |
| C12 | C13 | C14 | C15 | 124.4° | 120.0° |
| C12 | C13 | C14 | H13 | 117.6° | 120.0° |
| C12 | C13 | C15 | H13 | 117.5° | 120.1° |
| C13 | C12 | H12 | H12A | 119.4° | 120.0° |
| C12 | C13 | C14 | H14 | 180.0° | 52.5° |
| C12 | C13 | C14 | H14A | 60.0° | 172.6° |
| C12 | C13 | C14 | H14B | 60.0° | 67.5° |
| C12 | C13 | C15 | H15 | 180.0° | 60.0° |
| C12 | C13 | C15 | H15A | 60.0° | 180.0° |
| C12 | C13 | C15 | H15B | 60.0° | 59.9° |
| C14 | C13 | C15 | H13 | 119.5° | 119.9° |
| C14 | C13 | C12 | H12 | 61.4° | 54.8° |
| C14 | C13 | C12 | H12A | 58.6° | 174.7° |
| C13 | C14 | H14 | H14A | 120.0° | 120.1° |
| C13 | C14 | H14 | H14B | 120.0° | 120.0° |
| C13 | C14 | H14A | H14B | 120.0° | 120.0° |
| C14 | C13 | C15 | H15 | 57.0° | 180.0° |
| C14 | C13 | C15 | H15A | 177.0° | 60.0° |
| C14 | C13 | C15 | H15B | 63.0° | 60.1° |
| C15 | C13 | C12 | H12 | 61.3° | 65.2° |
| C15 | C13 | C12 | H12A | 178.7° | 54.7° |
| C15 | C13 | C14 | H14 | 55.6° | 67.5° |
| C15 | C13 | C14 | H14A | 64.4° | 52.5° |
| C15 | C13 | C14 | H14B | 175.6° | 172.5° |
| C13 | C15 | H15 | H15A | 120.0° | 120.1° |
| C13 | C15 | H15 | H15B | 120.0° | 119.9° |
| C13 | C15 | H15A | H15B | 120.0° | 120.0° |
| C16 | C17 | O18 | C19 | 124.9° | 120.0° |
| C16 | C17 | O18 | H17 | 117.7° | 120.0° |
| C16 | C17 | C19 | H17 | 117.5° | 120.0° |
| C16 | C17 | C19 | N20 | 169.7° | 175.0° |
| C16 | C17 | C19 | C32 | 70.3° | 65.0° |
| C17 | C16 | H16 | H16A | 120.7° | 120.1° |
| C16 | C17 | O18 | HO18 | 180.0° | 60.0° |
| C16 | C17 | C19 | H19 | 47.9° | 55.0° |
| O18 | C17 | C19 | H17 | 119.9° | 120.1° |
| O18 | C17 | C19 | N20 | 67.7° | 65.0° |
| O18 | C17 | C19 | C32 | 52.3° | 55.0° |
| O18 | C17 | C16 | H16 | 45.9° | 55.0° |
| O18 | C17 | C16 | H16A | 74.1° | 175.0° |
| O18 | C17 | C19 | H19 | 170.5° | 175.0° |
| C17 | C19 | N20 | C32 | 124.3° | 120.0° |
| C17 | C19 | N20 | H19 | 117.3° | 120.0° |
| C17 | C19 | C32 | H19 | 117.1° | 120.0° |
| C17 | C19 | N20 | C21 | 111.0° | 155.0° |
| C17 | C19 | C32 | C38 | 178.2° | 175.0° |
| C19 | C17 | C16 | H16 | 168.8° | 65.0° |
| C19 | C17 | C16 | H16A | 48.8° | 55.0° |
| C19 | C17 | O18 | HO18 | 55.1° | 59.9° |
| C17 | C19 | N20 | HN20 | 69.0° | 25.0° |
| C17 | C19 | C32 | H32 | 58.2° | 65.0° |
| C17 | C19 | C32 | H32A | 61.8° | 55.0° |
| N20 | C19 | C32 | H19 | 121.8° | 120.1° |
| C19 | N20 | C21 | HN20 | 180.0° | 180.0° |
| C19 | N20 | C21 | C22 | 164.6° | 180.0° |
| C19 | N20 | C21 | O22 | 10.4° | 0.0° |
| N20 | C19 | C32 | C38 | 57.1° | 65.0° |
| N20 | C19 | C17 | H17 | 52.2° | 55.0° |
| N20 | C19 | C32 | H32 | 62.9° | 55.0° |
| N20 | C19 | C32 | H32A | 177.1° | 175.0° |
| C32 | C19 | N20 | C21 | 124.7° | 85.0° |
| C19 | C32 | C38 | H32 | 120.0° | 120.0° |
| C19 | C32 | C38 | H32A | 120.0° | 120.0° |
| C19 | C32 | C38 | C33 | 72.1° | 90.0° |
| C19 | C32 | C38 | C37 | 107.3° | 90.0° |
| C32 | C19 | C17 | H17 | 172.2° | 175.0° |
| C32 | C19 | N20 | HN20 | 55.3° | 94.9° |
| C19 | C32 | H32 | H32A | 119.8° | 120.0° |
| N20 | C21 | C22 | O22 | 175.2° | 179.9° |
| N20 | C21 | C22 | C23 | 45.7° | 0.0° |
| N20 | C21 | C22 | C27 | 134.6° | 179.7° |
| C21 | N20 | C19 | H19 | 6.3° | 35.0° |
| C21 | C22 | C23 | C27 | 179.8° | 179.8° |
| C21 | C22 | C23 | C24 | 179.7° | 180.0° |
| C21 | C22 | C27 | C26 | 179.2° | 179.7° |
| C22 | C21 | N20 | HN20 | 15.5° | 0.0° |
| C21 | C22 | C23 | H23 | 0.3° | 0.0° |
| C21 | C22 | C27 | H27 | 0.8° | 0.1° |
| O22 | C21 | C22 | C23 | 129.5° | 180.0° |
| O22 | C21 | C22 | C27 | 50.2° | 0.2° |
| O22 | C21 | N20 | HN20 | 169.6° | 179.9° |
| C22 | C23 | C24 | H23 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 0.4° | 0.0° |
| C23 | C22 | C27 | C26 | 0.5° | 0.6° |
| C22 | C23 | C24 | H24 | 179.6° | 180.0° |
| C23 | C22 | C27 | H27 | 179.5° | 179.7° |
| C27 | C22 | C23 | C24 | 0.1° | 0.3° |
| C22 | C27 | C26 | C25 | 0.6° | 0.6° |
| C22 | C27 | C26 | H27 | 180.0° | 179.8° |
| C22 | C27 | C26 | O27 | 179.9° | 179.7° |
| C27 | C22 | C23 | H23 | 179.9° | 179.8° |
| C23 | C24 | C25 | H24 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.4° | 0.1° |
| C23 | C24 | C25 | H25 | 179.6° | 180.0° |
| C24 | C25 | C26 | H25 | 180.0° | 179.9° |
| C24 | C25 | C26 | C27 | 0.1° | 0.4° |
| C24 | C25 | C26 | O27 | 179.4° | 179.9° |
| C25 | C24 | C23 | H23 | 179.6° | 180.0° |
| C25 | C26 | C27 | O27 | 179.3° | 179.7° |
| C26 | C25 | C24 | H24 | 179.6° | 180.0° |
| C25 | C26 | C27 | H27 | 179.4° | 179.6° |
| C25 | C26 | O27 | HO27 | 180.0° | 90.0° |
| C27 | C26 | C25 | H25 | 179.9° | 179.7° |
| C27 | C26 | O27 | HO27 | 0.7° | 89.7° |
| O27 | C26 | C25 | H25 | 0.6° | 0.0° |
| O27 | C26 | C27 | H27 | 0.1° | 0.1° |
| C32 | C38 | C33 | C34 | 179.5° | 180.0° |
| C32 | C38 | C33 | C37 | 179.4° | 180.0° |
| C32 | C38 | C37 | C36 | 179.4° | 180.0° |
| C38 | C32 | C19 | H19 | 64.8° | 55.0° |
| C38 | C32 | H32 | H32A | 119.8° | 120.0° |
| C32 | C38 | C33 | H33 | 0.5° | 0.3° |
| C32 | C38 | C37 | H37 | 0.7° | 0.1° |
| C34 | C33 | C38 | H33 | 180.0° | 179.8° |
| C33 | C34 | C35 | H34 | 180.0° | 180.0° |
| C33 | C34 | C35 | C36 | 0.1° | 0.0° |
| C34 | C33 | C38 | C37 | 0.1° | 0.0° |
| C33 | C34 | C35 | H35 | 179.9° | 179.9° |
| C38 | C33 | C34 | C35 | 0.2° | 0.0° |
| C33 | C38 | C37 | C36 | 0.1° | 0.1° |
| C33 | C38 | C32 | H32 | 167.9° | 30.0° |
| C33 | C38 | C32 | H32A | 47.9° | 150.0° |
| C38 | C33 | C34 | H34 | 179.8° | 180.0° |
| C33 | C38 | C37 | H37 | 179.9° | 180.0° |
| C34 | C35 | C36 | H35 | 180.0° | 179.9° |
| C34 | C35 | C36 | C37 | 0.1° | 0.1° |
| C35 | C34 | C33 | H33 | 179.8° | 179.8° |
| C34 | C35 | C36 | H36 | 179.9° | 179.9° |
| C35 | C36 | C37 | H36 | 180.0° | 179.9° |
| C35 | C36 | C37 | C38 | 0.1° | 0.1° |
| C36 | C35 | C34 | H34 | 179.9° | 180.0° |
| C35 | C36 | C37 | H37 | 179.8° | 180.0° |
| C36 | C37 | C38 | H37 | 180.0° | 179.9° |
| C37 | C36 | C35 | H35 | 180.0° | 179.9° |
| C37 | C38 | C32 | H32 | 12.7° | 150.0° |
| C37 | C38 | C32 | H32A | 132.7° | 30.1° |
| C37 | C38 | C33 | H33 | 179.9° | 179.8° |
| C38 | C37 | C36 | H36 | 179.8° | 180.0° |
| H1 | C1 | C4 | H4 | 0.2° | 0.2° |
| H6 | C6 | C7 | H7 | 0.3° | 0.1° |
| H12 | C12 | C13 | H13 | 179.1° | 174.7° |
| H12A | C12 | C13 | H13 | 60.9° | 65.3° |
| H13 | C13 | C14 | H14 | 62.4° | 172.5° |
| H13 | C13 | C14 | H14A | 177.6° | 67.4° |
| H13 | C13 | C14 | H14B | 57.6° | 52.5° |
| H13 | C13 | C15 | H15 | 62.5° | 60.1° |
| H13 | C13 | C15 | H15A | 57.5° | 60.0° |
| H13 | C13 | C15 | H15B | 177.5° | 180.0° |
| H14 | C14 | H14A | H14B | 120.0° | 120.0° |
| H15 | C15 | H15A | H15B | 120.0° | 120.0° |
| H16 | C16 | C17 | H17 | 74.0° | 175.0° |
| H16A | C16 | C17 | H17 | 165.9° | 64.9° |
| H17 | C17 | O18 | HO18 | 62.2° | 180.0° |
| H17 | C17 | C19 | H19 | 69.6° | 65.0° |
| H19 | C19 | N20 | HN20 | 173.8° | 145.0° |
| H19 | C19 | C32 | H32 | 175.3° | 175.0° |
| H19 | C19 | C32 | H32A | 55.3° | 65.0° |
| H23 | C23 | C24 | H24 | 0.4° | 0.1° |
| H24 | C24 | C25 | H25 | 0.4° | 0.1° |
| H33 | C33 | C34 | H34 | 0.2° | 0.2° |
| H34 | C34 | C35 | H35 | 0.1° | 0.1° |
| H35 | C35 | C36 | H36 | 0.1° | 0.0° |
| H36 | C36 | C37 | H37 | 0.2° | 0.1° |
