PRD_000952
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.43Å | |
| O1 | C2 | sing | 1.36Å | 1.38Å | |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | S8 | sing | 1.76Å | 1.64Å | |
| C6 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| S8 | O9 | doub | 1.42Å | 1.45Å | |
| S8 | O10 | doub | 1.42Å | 1.41Å | |
| S8 | N11 | sing | 1.66Å | 1.64Å | |
| N11 | C12 | sing | 1.46Å | 1.49Å | |
| N11 | C16 | sing | 1.47Å | 1.49Å | |
| 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 | 1.54Å | |
| C17 | O18 | sing | 1.43Å | 1.42Å | |
| C17 | C19 | sing | 1.53Å | 1.53Å | |
| C19 | N20 | sing | 1.46Å | 1.46Å | |
| C19 | C32 | sing | 1.53Å | 1.54Å | |
| N20 | C21 | sing | 1.35Å | 1.34Å | |
| C21 | C22 | sing | 1.51Å | 1.51Å | |
| C21 | O22 | doub | 1.21Å | 1.23Å | |
| C22 | C23 | sing | 1.53Å | 1.53Å | |
| C22 | N27 | sing | 1.47Å | 1.46Å | |
| C23 | C24 | sing | 1.53Å | 1.52Å | |
| C23 | C25 | sing | 1.53Å | 1.53Å | |
| C25 | C26 | sing | 1.53Å | 1.50Å | |
| C27 | N27 | sing | 1.35Å | 1.34Å | |
| C27 | O27 | doub | 1.21Å | 1.23Å | |
| C27 | C28 | sing | 1.51Å | 1.50Å | |
| 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 | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C3 | H3 | 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 | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C24 | H24B | sing | 1.09Å | 1.10Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C26 | H26A | sing | 1.09Å | 1.10Å | |
| C26 | H26B | sing | 1.09Å | 1.10Å | |
| N27 | HN27 | sing | 0.97Å | 1.00Å | |
| C28 | H28 | sing | 1.09Å | 1.10Å | |
| C28 | H28A | sing | 1.09Å | 1.10Å | |
| C28 | H28B | 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 |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1 | C2 | 121.1° | 117.0° |
| O1 | C1 | H1 | 109.5° | 109.5° |
| O1 | C1 | H1A | 109.5° | 109.4° |
| O1 | C1 | H1B | 109.4° | 109.5° |
| O1 | C2 | C3 | 120.5° | 120.0° |
| O1 | C2 | C7 | 119.9° | 120.1° |
| C3 | C2 | C7 | 119.7° | 119.9° |
| C2 | C3 | C4 | 120.5° | 119.9° |
| C2 | C3 | H3 | 119.7° | 120.1° |
| C2 | C7 | C6 | 119.7° | 120.0° |
| C2 | C7 | H7 | 120.2° | 120.0° |
| C3 | C4 | C5 | 120.8° | 120.0° |
| C4 | C3 | H3 | 119.8° | 120.0° |
| C3 | C4 | H4 | 119.6° | 119.9° |
| C4 | C5 | C6 | 118.5° | 120.1° |
| C4 | C5 | S8 | 120.4° | 119.9° |
| C5 | C4 | H4 | 119.6° | 120.0° |
| C6 | C5 | S8 | 121.1° | 120.0° |
| C5 | C6 | C7 | 121.0° | 120.0° |
| C5 | C6 | H6 | 119.5° | 120.0° |
| C5 | S8 | O9 | 110.7° | 106.4° |
| C5 | S8 | O10 | 110.1° | 106.5° |
| C5 | S8 | N11 | 113.2° | 107.2° |
| C7 | C6 | H6 | 119.5° | 120.0° |
| C6 | C7 | H7 | 120.2° | 120.0° |
| O9 | S8 | O10 | 110.7° | 123.2° |
| O9 | S8 | N11 | 104.1° | 106.4° |
| O10 | S8 | N11 | 107.8° | 106.4° |
| S8 | N11 | C12 | 113.2° | 120.0° |
| S8 | N11 | C16 | 113.9° | 120.0° |
| C12 | N11 | C16 | 113.5° | 120.0° |
| N11 | C12 | C13 | 113.0° | 109.5° |
| N11 | C12 | H12 | 108.3° | 109.5° |
| N11 | C12 | H12A | 108.3° | 109.5° |
| N11 | C16 | C17 | 106.5° | 109.5° |
| N11 | C16 | H16 | 110.5° | 109.5° |
| N11 | C16 | H16A | 110.5° | 109.4° |
| C12 | C13 | C14 | 112.1° | 109.4° |
| C12 | C13 | C15 | 110.2° | 109.5° |
| C13 | C12 | H12 | 108.3° | 109.4° |
| C13 | C12 | H12A | 108.3° | 109.4° |
| C12 | C13 | H13 | 107.8° | 109.5° |
| C14 | C13 | C15 | 111.4° | 109.5° |
| C14 | C13 | H13 | 106.5° | 109.4° |
| C13 | C14 | H14 | 109.5° | 109.5° |
| C13 | C14 | H14A | 109.5° | 109.4° |
| C13 | C14 | H14B | 109.5° | 109.5° |
| C15 | C13 | H13 | 108.7° | 109.5° |
| C13 | C15 | H15 | 109.5° | 109.4° |
| C13 | C15 | H15A | 109.5° | 109.5° |
| C13 | C15 | H15B | 109.5° | 109.5° |
| C16 | C17 | O18 | 108.5° | 109.5° |
| C16 | C17 | C19 | 115.3° | 109.5° |
| C17 | C16 | H16 | 110.4° | 109.5° |
| C17 | C16 | H16A | 110.5° | 109.5° |
| C16 | C17 | H17 | 106.0° | 109.5° |
| O18 | C17 | C19 | 108.9° | 109.4° |
| O18 | C17 | H17 | 112.7° | 109.5° |
| C17 | O18 | HO18 | 109.5° | 114.0° |
| C17 | C19 | N20 | 109.2° | 109.5° |
| C17 | C19 | C32 | 113.7° | 109.5° |
| C19 | C17 | H17 | 105.5° | 109.5° |
| C17 | C19 | H19 | 106.8° | 109.5° |
| N20 | C19 | C32 | 109.6° | 109.4° |
| C19 | N20 | C21 | 125.2° | 120.0° |
| N20 | C19 | H19 | 111.1° | 109.5° |
| C19 | N20 | HN20 | 117.4° | 120.0° |
| C19 | C32 | C38 | 108.3° | 109.5° |
| C32 | C19 | H19 | 106.5° | 109.5° |
| C19 | C32 | H32 | 109.8° | 109.4° |
| C19 | C32 | H32A | 109.9° | 109.5° |
| N20 | C21 | C22 | 117.2° | 120.0° |
| N20 | C21 | O22 | 123.7° | 120.0° |
| C21 | N20 | HN20 | 117.4° | 120.0° |
| C22 | C21 | O22 | 119.0° | 120.0° |
| C21 | C22 | C23 | 108.5° | 109.5° |
| C21 | C22 | N27 | 109.6° | 109.5° |
| C21 | C22 | H22 | 110.8° | 109.5° |
| C23 | C22 | N27 | 111.7° | 109.4° |
| C22 | C23 | C24 | 109.4° | 109.5° |
| C22 | C23 | C25 | 114.9° | 109.5° |
| C23 | C22 | H22 | 108.7° | 109.5° |
| C22 | C23 | H23 | 106.4° | 109.5° |
| C22 | N27 | C27 | 124.1° | 120.0° |
| N27 | C22 | H22 | 107.6° | 109.5° |
| C22 | N27 | HN27 | 118.0° | 120.0° |
| C24 | C23 | C25 | 111.4° | 109.4° |
| C24 | C23 | H23 | 110.2° | 109.5° |
| C23 | C24 | H24 | 109.5° | 109.4° |
| C23 | C24 | H24A | 109.5° | 109.5° |
| C23 | C24 | H24B | 109.5° | 109.4° |
| C23 | C25 | C26 | 112.0° | 109.5° |
| C25 | C23 | H23 | 104.2° | 109.5° |
| C23 | C25 | H25 | 108.6° | 109.4° |
| C23 | C25 | H25A | 108.6° | 109.5° |
| C26 | C25 | H25 | 108.6° | 109.5° |
| C26 | C25 | H25A | 108.6° | 109.5° |
| C25 | C26 | H26 | 109.5° | 109.5° |
| C25 | C26 | H26A | 109.5° | 109.5° |
| C25 | C26 | H26B | 109.5° | 109.4° |
| N27 | C27 | O27 | 124.4° | 120.0° |
| N27 | C27 | C28 | 115.4° | 120.0° |
| C27 | N27 | HN27 | 117.9° | 120.0° |
| O27 | C27 | C28 | 120.3° | 120.0° |
| C27 | C28 | H28 | 109.5° | 109.5° |
| C27 | C28 | H28A | 109.5° | 109.5° |
| C27 | C28 | H28B | 109.5° | 109.5° |
| C32 | C38 | C33 | 121.0° | 120.0° |
| C32 | C38 | C37 | 119.7° | 120.0° |
| C38 | C32 | H32 | 109.9° | 109.5° |
| C38 | C32 | H32A | 109.9° | 109.4° |
| C34 | C33 | C38 | 121.3° | 120.0° |
| C33 | C34 | C35 | 119.0° | 120.0° |
| C34 | C33 | H33 | 119.4° | 120.0° |
| C33 | C34 | H34 | 120.5° | 120.0° |
| C33 | C38 | C37 | 119.3° | 120.0° |
| C38 | C33 | H33 | 119.3° | 120.0° |
| C34 | C35 | C36 | 120.2° | 120.0° |
| C35 | C34 | H34 | 120.5° | 120.0° |
| C34 | C35 | H35 | 119.9° | 119.9° |
| C35 | C36 | C37 | 120.2° | 120.0° |
| C36 | C35 | H35 | 119.9° | 120.0° |
| C35 | C36 | H36 | 119.9° | 120.0° |
| C36 | C37 | C38 | 120.0° | 120.0° |
| C37 | C36 | H36 | 119.9° | 120.0° |
| C36 | C37 | H37 | 120.0° | 120.0° |
| C38 | C37 | H37 | 120.0° | 120.0° |
| H1 | C1 | H1A | 109.5° | 109.5° |
| H1 | C1 | H1B | 109.5° | 109.4° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| H12 | C12 | H12A | 110.6° | 109.5° |
| H14 | C14 | H14A | 109.5° | 109.4° |
| H14 | C14 | H14B | 109.5° | 109.5° |
| H14A | C14 | H14B | 109.4° | 109.5° |
| H15 | C15 | H15A | 109.5° | 109.4° |
| H15 | C15 | H15B | 109.5° | 109.5° |
| H15A | C15 | H15B | 109.5° | 109.5° |
| H16 | C16 | H16A | 108.5° | 109.5° |
| H24 | C24 | H24A | 109.5° | 109.5° |
| H24 | C24 | H24B | 109.5° | 109.5° |
| H24A | C24 | H24B | 109.4° | 109.5° |
| H25 | C25 | H25A | 110.3° | 109.5° |
| H26 | C26 | H26A | 109.5° | 109.4° |
| H26 | C26 | H26B | 109.4° | 109.5° |
| H26A | C26 | H26B | 109.5° | 109.5° |
| H28 | C28 | H28A | 109.4° | 109.5° |
| H28 | C28 | H28B | 109.5° | 109.5° |
| H28A | C28 | H28B | 109.5° | 109.4° |
| H32 | C32 | H32A | 109.1° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O1 | C2 | C3 | 15.8° | 180.0° |
| C1 | O1 | C2 | C7 | 163.6° | 0.3° |
| O1 | C1 | H1 | H1A | 120.0° | 120.0° |
| O1 | C1 | H1 | H1B | 120.0° | 120.0° |
| O1 | C1 | H1A | H1B | 120.0° | 120.0° |
| O1 | C2 | C3 | C7 | 179.3° | 179.7° |
| O1 | C2 | C3 | C4 | 179.9° | 179.9° |
| O1 | C2 | C7 | C6 | 179.9° | 179.7° |
| C2 | O1 | C1 | H1 | 180.0° | 60.0° |
| C2 | O1 | C1 | H1A | 60.0° | 60.0° |
| C2 | O1 | C1 | H1B | 60.0° | 179.9° |
| O1 | C2 | C3 | H3 | 0.1° | 0.1° |
| O1 | C2 | C7 | H7 | 0.1° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.6° | 0.1° |
| C3 | C2 | C7 | C6 | 0.8° | 0.6° |
| C2 | C3 | C4 | H4 | 179.4° | 180.0° |
| C3 | C2 | C7 | H7 | 179.2° | 179.7° |
| C7 | C2 | C3 | C4 | 0.6° | 0.2° |
| C2 | C7 | C6 | C5 | 1.0° | 0.6° |
| C2 | C7 | C6 | H7 | 180.0° | 179.7° |
| C7 | C2 | C3 | H3 | 179.4° | 179.8° |
| C2 | C7 | C6 | H6 | 179.0° | 179.7° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.8° | 0.0° |
| C3 | C4 | C5 | S8 | 178.2° | 179.9° |
| C4 | C5 | C6 | S8 | 179.0° | 180.0° |
| C4 | C5 | C6 | C7 | 1.0° | 0.3° |
| C4 | C5 | S8 | O9 | 26.0° | 156.5° |
| C4 | C5 | S8 | O10 | 148.8° | 23.5° |
| C4 | C5 | S8 | N11 | 90.5° | 90.0° |
| C5 | C4 | C3 | H3 | 179.4° | 179.9° |
| C4 | C5 | C6 | H6 | 179.0° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.7° |
| C6 | C5 | S8 | O9 | 155.0° | 23.5° |
| C6 | C5 | S8 | O10 | 32.3° | 156.4° |
| C6 | C5 | S8 | N11 | 88.4° | 90.0° |
| C6 | C5 | C4 | H4 | 179.2° | 179.9° |
| C5 | C6 | C7 | H7 | 179.0° | 179.7° |
| S8 | C5 | C6 | C7 | 178.0° | 179.7° |
| C5 | S8 | O9 | O10 | 122.4° | 123.0° |
| C5 | S8 | O9 | N11 | 122.0° | 114.1° |
| C5 | S8 | O10 | N11 | 124.0° | 114.1° |
| C5 | S8 | N11 | C12 | 47.4° | 90.0° |
| C5 | S8 | N11 | C16 | 84.4° | 90.0° |
| S8 | C5 | C4 | H4 | 1.8° | 0.0° |
| S8 | C5 | C6 | H6 | 2.0° | 0.0° |
| O9 | S8 | O10 | N11 | 113.3° | 122.9° |
| O9 | S8 | N11 | C12 | 73.0° | 23.6° |
| O9 | S8 | N11 | C16 | 155.3° | 156.5° |
| O10 | S8 | N11 | C12 | 169.4° | 156.5° |
| O10 | S8 | N11 | C16 | 37.7° | 23.6° |
| S8 | N11 | C12 | C16 | 131.9° | 180.0° |
| S8 | N11 | C12 | C13 | 144.6° | 94.1° |
| S8 | N11 | C16 | C17 | 121.5° | 94.2° |
| S8 | N11 | C12 | H12 | 24.5° | 145.9° |
| S8 | N11 | C12 | H12A | 95.4° | 25.9° |
| S8 | N11 | C16 | H16 | 118.5° | 145.8° |
| S8 | N11 | C16 | H16A | 1.5° | 25.8° |
| N11 | C12 | C13 | H12 | 120.0° | 120.0° |
| N11 | C12 | C13 | H12A | 120.0° | 120.0° |
| N11 | C12 | C13 | C14 | 61.3° | 61.7° |
| N11 | C12 | C13 | C15 | 174.1° | 178.3° |
| C12 | N11 | C16 | C17 | 106.9° | 85.8° |
| N11 | C12 | H12 | H12A | 118.5° | 120.0° |
| N11 | C12 | C13 | H13 | 55.7° | 58.2° |
| C12 | N11 | C16 | H16 | 13.1° | 34.2° |
| C12 | N11 | C16 | H16A | 133.1° | 154.2° |
| C16 | N11 | C12 | C13 | 83.5° | 86.0° |
| N11 | C16 | C17 | H16 | 120.0° | 120.0° |
| N11 | C16 | C17 | H16A | 120.0° | 119.9° |
| N11 | C16 | C17 | O18 | 166.6° | 65.0° |
| N11 | C16 | C17 | C19 | 71.0° | 175.0° |
| C16 | N11 | C12 | H12 | 156.5° | 34.0° |
| C16 | N11 | C12 | H12A | 36.5° | 154.1° |
| N11 | C16 | H16 | H16A | 121.2° | 120.0° |
| N11 | C16 | C17 | H17 | 45.3° | 55.0° |
| C12 | C13 | C14 | C15 | 123.9° | 120.0° |
| C12 | C13 | C14 | H13 | 117.7° | 120.0° |
| C12 | C13 | C15 | H13 | 117.9° | 120.1° |
| C13 | C12 | H12 | H12A | 118.6° | 120.0° |
| C12 | C13 | C14 | H14 | 180.0° | 172.2° |
| C12 | C13 | C14 | H14A | 60.0° | 67.9° |
| C12 | C13 | C14 | H14B | 60.0° | 52.2° |
| C12 | C13 | C15 | H15 | 180.0° | 60.0° |
| C12 | C13 | C15 | H15A | 60.0° | 180.0° |
| C12 | C13 | C15 | H15B | 60.0° | 60.0° |
| C14 | C13 | C15 | H13 | 117.1° | 120.0° |
| C14 | C13 | C12 | H12 | 58.7° | 58.3° |
| C14 | C13 | C12 | H12A | 178.7° | 178.3° |
| C13 | C14 | H14 | H14A | 120.0° | 119.9° |
| C13 | C14 | H14 | H14B | 120.0° | 120.0° |
| C13 | C14 | H14A | H14B | 120.0° | 120.1° |
| C14 | C13 | C15 | H15 | 55.0° | 180.0° |
| C14 | C13 | C15 | H15A | 65.0° | 60.1° |
| C14 | C13 | C15 | H15B | 175.0° | 60.0° |
| C15 | C13 | C12 | H12 | 65.9° | 61.6° |
| C15 | C13 | C12 | H12A | 54.1° | 58.3° |
| C15 | C13 | C14 | H14 | 56.1° | 52.1° |
| C15 | C13 | C14 | H14A | 176.1° | 172.1° |
| C15 | C13 | C14 | H14B | 64.0° | 67.9° |
| C13 | C15 | H15 | H15A | 120.0° | 120.0° |
| C13 | C15 | H15 | H15B | 120.0° | 120.0° |
| C13 | C15 | H15A | H15B | 120.0° | 120.0° |
| C16 | C17 | O18 | C19 | 126.2° | 120.0° |
| C16 | C17 | O18 | H17 | 117.0° | 120.0° |
| C16 | C17 | C19 | H17 | 116.5° | 120.0° |
| C16 | C17 | C19 | N20 | 167.2° | 175.0° |
| C16 | C17 | C19 | C32 | 70.1° | 65.0° |
| C17 | C16 | H16 | H16A | 121.2° | 120.0° |
| C16 | C17 | O18 | HO18 | 180.0° | 60.0° |
| C16 | C17 | C19 | H19 | 47.0° | 55.0° |
| O18 | C17 | C19 | H17 | 121.3° | 120.0° |
| O18 | C17 | C19 | N20 | 70.6° | 65.0° |
| O18 | C17 | C19 | C32 | 52.1° | 55.0° |
| O18 | C17 | C16 | H16 | 46.6° | 55.0° |
| O18 | C17 | C16 | H16A | 73.4° | 175.0° |
| O18 | C17 | C19 | H19 | 169.2° | 175.0° |
| C17 | C19 | N20 | C32 | 125.1° | 120.0° |
| C17 | C19 | N20 | H19 | 117.5° | 120.0° |
| C17 | C19 | C32 | H19 | 117.3° | 120.0° |
| C17 | C19 | N20 | C21 | 116.8° | 155.0° |
| C17 | C19 | C32 | C38 | 178.5° | 175.0° |
| C19 | C17 | C16 | H16 | 169.0° | 65.0° |
| C19 | C17 | C16 | H16A | 49.0° | 55.0° |
| C19 | C17 | O18 | HO18 | 53.8° | 60.0° |
| C17 | C19 | N20 | HN20 | 63.2° | 25.0° |
| C17 | C19 | C32 | H32 | 61.5° | 65.0° |
| C17 | C19 | C32 | H32A | 58.5° | 55.0° |
| N20 | C19 | C32 | H19 | 120.2° | 120.0° |
| C19 | N20 | C21 | HN20 | 180.0° | 180.0° |
| C19 | N20 | C21 | C22 | 175.3° | 174.6° |
| C19 | N20 | C21 | O22 | 3.7° | 5.4° |
| N20 | C19 | C32 | C38 | 58.9° | 65.0° |
| N20 | C19 | C17 | H17 | 50.7° | 55.0° |
| N20 | C19 | C32 | H32 | 61.1° | 55.1° |
| N20 | C19 | C32 | H32A | 179.0° | 175.0° |
| C32 | C19 | N20 | C21 | 118.0° | 85.0° |
| C19 | C32 | C38 | H32 | 120.0° | 120.0° |
| C19 | C32 | C38 | H32A | 120.0° | 120.0° |
| C19 | C32 | C38 | C33 | 103.3° | 90.0° |
| C19 | C32 | C38 | C37 | 76.4° | 90.0° |
| C32 | C19 | C17 | H17 | 173.4° | 175.0° |
| C32 | C19 | N20 | HN20 | 62.0° | 95.0° |
| C19 | C32 | H32 | H32A | 120.5° | 120.0° |
| N20 | C21 | C22 | O22 | 179.0° | 180.0° |
| N20 | C21 | C22 | C23 | 137.9° | 63.7° |
| N20 | C21 | C22 | N27 | 99.9° | 176.3° |
| C21 | N20 | C19 | H19 | 0.7° | 35.0° |
| N20 | C21 | C22 | H22 | 18.7° | 56.3° |
| C21 | C22 | C23 | N27 | 120.9° | 120.0° |
| C21 | C22 | C23 | H22 | 120.5° | 120.0° |
| C21 | C22 | N27 | H22 | 120.5° | 120.0° |
| C21 | C22 | C23 | C24 | 67.9° | 172.2° |
| C21 | C22 | C23 | C25 | 166.0° | 67.8° |
| C21 | C22 | N27 | C27 | 116.6° | 143.1° |
| C22 | C21 | N20 | HN20 | 4.8° | 5.5° |
| C21 | C22 | C23 | H23 | 51.3° | 52.2° |
| C21 | C22 | N27 | HN27 | 63.4° | 36.8° |
| O22 | C21 | C22 | C23 | 43.1° | 116.3° |
| O22 | C21 | C22 | N27 | 79.1° | 3.7° |
| O22 | C21 | N20 | HN20 | 176.3° | 174.5° |
| O22 | C21 | C22 | H22 | 162.4° | 123.7° |
| C23 | C22 | N27 | H22 | 119.2° | 120.0° |
| C22 | C23 | C24 | C25 | 128.1° | 120.0° |
| C22 | C23 | C24 | H23 | 116.7° | 120.0° |
| C22 | C23 | C25 | H23 | 116.0° | 120.0° |
| C22 | C23 | C25 | C26 | 58.5° | 67.1° |
| C23 | C22 | N27 | C27 | 123.1° | 96.9° |
| C22 | C23 | C24 | H24 | 180.0° | 65.9° |
| C22 | C23 | C24 | H24A | 60.0° | 174.0° |
| C22 | C23 | C24 | H24B | 60.0° | 54.0° |
| C22 | C23 | C25 | H25 | 61.5° | 172.9° |
| C22 | C23 | C25 | H25A | 178.5° | 52.9° |
| C23 | C22 | N27 | HN27 | 56.9° | 83.2° |
| N27 | C22 | C23 | C24 | 171.2° | 67.8° |
| N27 | C22 | C23 | C25 | 45.1° | 52.2° |
| C22 | N27 | C27 | HN27 | 180.0° | 179.9° |
| C22 | N27 | C27 | O27 | 0.7° | 5.2° |
| C22 | N27 | C27 | C28 | 177.8° | 174.8° |
| N27 | C22 | C23 | H23 | 69.7° | 172.2° |
| C24 | C23 | C25 | H23 | 118.9° | 120.0° |
| C24 | C23 | C25 | C26 | 66.6° | 172.8° |
| C24 | C23 | C22 | H22 | 52.7° | 52.2° |
| C23 | C24 | H24 | H24A | 120.0° | 120.0° |
| C23 | C24 | H24 | H24B | 120.0° | 119.9° |
| C23 | C24 | H24A | H24B | 120.0° | 120.0° |
| C24 | C23 | C25 | H25 | 173.4° | 52.8° |
| C24 | C23 | C25 | H25A | 53.4° | 67.1° |
| C23 | C25 | C26 | H25 | 120.0° | 120.0° |
| C23 | C25 | C26 | H25A | 120.0° | 120.0° |
| C25 | C23 | C22 | H22 | 73.5° | 172.2° |
| C25 | C23 | C24 | H24 | 51.9° | 54.1° |
| C25 | C23 | C24 | H24A | 171.9° | 66.0° |
| C25 | C23 | C24 | H24B | 68.1° | 174.0° |
| C23 | C25 | H25 | H25A | 118.9° | 120.0° |
| C23 | C25 | C26 | H26 | 180.0° | 47.0° |
| C23 | C25 | C26 | H26A | 60.0° | 167.0° |
| C23 | C25 | C26 | H26B | 60.0° | 73.0° |
| C26 | C25 | C23 | H23 | 174.5° | 52.9° |
| C26 | C25 | H25 | H25A | 119.0° | 120.0° |
| C25 | C26 | H26 | H26A | 120.0° | 120.0° |
| C25 | C26 | H26 | H26B | 120.0° | 119.9° |
| C25 | C26 | H26A | H26B | 120.0° | 120.0° |
| N27 | C27 | O27 | C28 | 178.4° | 180.0° |
| C27 | N27 | C22 | H22 | 3.9° | 23.1° |
| N27 | C27 | C28 | H28 | 178.6° | 0.1° |
| N27 | C27 | C28 | H28A | 61.4° | 120.0° |
| N27 | C27 | C28 | H28B | 58.5° | 120.0° |
| O27 | C27 | N27 | HN27 | 179.3° | 174.9° |
| O27 | C27 | C28 | H28 | 0.0° | 180.0° |
| O27 | C27 | C28 | H28A | 120.0° | 60.0° |
| O27 | C27 | C28 | H28B | 120.0° | 60.0° |
| C28 | C27 | N27 | HN27 | 2.2° | 5.1° |
| C27 | C28 | H28 | H28A | 120.0° | 120.1° |
| C27 | C28 | H28 | H28B | 120.0° | 120.0° |
| C27 | C28 | H28A | H28B | 120.0° | 120.0° |
| C32 | C38 | C33 | C34 | 178.5° | 179.9° |
| C32 | C38 | C33 | C37 | 179.7° | 179.9° |
| C32 | C38 | C37 | C36 | 178.8° | 180.0° |
| C38 | C32 | C19 | H19 | 61.3° | 55.0° |
| C38 | C32 | H32 | H32A | 120.5° | 120.0° |
| C32 | C38 | C33 | H33 | 1.5° | 0.4° |
| C32 | C38 | C37 | H37 | 1.2° | 0.0° |
| C34 | C33 | C38 | H33 | 180.0° | 179.7° |
| C33 | C34 | C35 | H34 | 180.0° | 180.0° |
| C33 | C34 | C35 | C36 | 1.1° | 0.0° |
| C34 | C33 | C38 | C37 | 1.2° | 0.0° |
| C33 | C34 | C35 | H35 | 178.9° | 180.0° |
| C38 | C33 | C34 | C35 | 1.3° | 0.0° |
| C33 | C38 | C37 | C36 | 0.9° | 0.0° |
| C33 | C38 | C32 | H32 | 16.7° | 30.0° |
| C33 | C38 | C32 | H32A | 136.7° | 150.0° |
| C38 | C33 | C34 | H34 | 178.7° | 180.0° |
| C33 | C38 | C37 | H37 | 179.1° | 179.9° |
| C34 | C35 | C36 | H35 | 180.0° | 180.0° |
| C34 | C35 | C36 | C37 | 0.8° | 0.1° |
| C35 | C34 | C33 | H33 | 178.7° | 179.7° |
| C34 | C35 | C36 | H36 | 179.2° | 180.0° |
| C35 | C36 | C37 | H36 | 180.0° | 179.9° |
| C35 | C36 | C37 | C38 | 0.7° | 0.1° |
| C36 | C35 | C34 | H34 | 178.9° | 180.0° |
| C35 | C36 | C37 | H37 | 179.3° | 179.9° |
| C36 | C37 | C38 | H37 | 180.0° | 180.0° |
| C37 | C36 | C35 | H35 | 179.2° | 180.0° |
| C37 | C38 | C32 | H32 | 163.7° | 150.0° |
| C37 | C38 | C32 | H32A | 43.7° | 30.0° |
| C37 | C38 | C33 | H33 | 178.8° | 179.7° |
| C38 | C37 | C36 | H36 | 179.3° | 180.0° |
| H1 | C1 | H1A | H1B | 120.0° | 119.9° |
| H3 | C3 | C4 | H4 | 0.6° | 0.0° |
| H6 | C6 | C7 | H7 | 1.0° | 0.0° |
| H12 | C12 | C13 | H13 | 175.7° | 178.3° |
| H12A | C12 | C13 | H13 | 64.4° | 61.8° |
| H13 | C13 | C14 | H14 | 62.3° | 67.9° |
| H13 | C13 | C14 | H14A | 57.7° | 52.0° |
| H13 | C13 | C14 | H14B | 177.7° | 172.1° |
| H13 | C13 | C15 | H15 | 62.1° | 60.1° |
| H13 | C13 | C15 | H15A | 177.9° | 59.9° |
| H13 | C13 | C15 | H15B | 57.9° | 180.0° |
| H14 | C14 | H14A | H14B | 120.0° | 120.0° |
| H15 | C15 | H15A | H15B | 120.0° | 120.0° |
| H16 | C16 | C17 | H17 | 74.7° | 175.0° |
| H16A | C16 | C17 | H17 | 165.3° | 65.0° |
| H17 | C17 | O18 | HO18 | 63.0° | 180.0° |
| H17 | C17 | C19 | H19 | 69.5° | 65.0° |
| H19 | C19 | N20 | HN20 | 179.3° | 145.0° |
| H19 | C19 | C32 | H32 | 178.7° | 175.0° |
| H19 | C19 | C32 | H32A | 58.8° | 65.0° |
| H22 | C22 | C23 | H23 | 171.8° | 67.8° |
| H22 | C22 | N27 | HN27 | 176.1° | 156.8° |
| H23 | C23 | C24 | H24 | 63.2° | 174.1° |
| H23 | C23 | C24 | H24A | 56.7° | 54.0° |
| H23 | C23 | C24 | H24B | 176.7° | 66.0° |
| H23 | C23 | C25 | H25 | 54.5° | 67.1° |
| H23 | C23 | C25 | H25A | 65.5° | 172.9° |
| H24 | C24 | H24A | H24B | 120.0° | 120.0° |
| H25 | C25 | C26 | H26 | 60.0° | 73.0° |
| H25 | C25 | C26 | H26A | 180.0° | 47.0° |
| H25 | C25 | C26 | H26B | 60.0° | 167.0° |
| H25A | C25 | C26 | H26 | 60.0° | 167.0° |
| H25A | C25 | C26 | H26A | 60.0° | 73.0° |
| H25A | C25 | C26 | H26B | 180.0° | 47.1° |
| H26 | C26 | H26A | H26B | 120.0° | 120.0° |
| H28 | C28 | H28A | H28B | 120.0° | 120.0° |
| H33 | C33 | C34 | H34 | 1.3° | 0.3° |
| H34 | C34 | C35 | H35 | 1.1° | 0.0° |
| H35 | C35 | C36 | H36 | 0.8° | 0.0° |
| H36 | C36 | C37 | H37 | 0.7° | 0.0° |
