PRD_000959
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | doub | 1.33Å | 1.34Å | Aromatic |
| C4 | S3 | sing | 1.76Å | 1.70Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | C5 | sing | 1.38Å | 1.35Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | C6 | sing | 1.51Å | 1.52Å | |
| C6 | C1 | doub | 1.33Å | 1.40Å | Aromatic |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C7 | H7B | sing | 1.09Å | 1.10Å | |
| C27 | C8 | sing | 1.48Å | 1.54Å | |
| C8 | C34 | doub | 1.40Å | 1.40Å | Aromatic |
| C8 | C30 | sing | 1.40Å | 1.40Å | Aromatic |
| N13 | C15 | sing | 1.35Å | 1.34Å | |
| O16 | C15 | doub | 1.21Å | 1.23Å | |
| C15 | C17 | sing | 1.51Å | 1.54Å | |
| C19 | C17 | sing | 1.53Å | 1.54Å | |
| C17 | N18 | sing | 1.47Å | 1.48Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C22 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C21 | sing | 1.51Å | 1.53Å | |
| C21 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C24 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C1 | S3 | sing | 1.76Å | 1.68Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.54Å | |
| C2 | N29 | sing | 1.46Å | 1.47Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| N29 | C9 | sing | 1.35Å | 1.33Å | |
| N29 | HN29 | sing | 0.97Å | 1.00Å | |
| O10 | C9 | doub | 1.21Å | 1.23Å | |
| C9 | C11 | sing | 1.51Å | 1.54Å | |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | N13 | sing | 1.47Å | 1.48Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | C14 | sing | 1.53Å | 1.53Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| N13 | HN13 | sing | 0.97Å | 1.00Å | |
| C43 | C19 | sing | 1.53Å | 1.53Å | |
| C19 | O20 | sing | 1.43Å | 1.43Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C43 | H43 | sing | 1.09Å | 1.10Å | |
| C43 | H43A | sing | 1.09Å | 1.10Å | |
| C43 | H43B | sing | 1.09Å | 1.10Å | |
| O20 | HO20 | sing | 0.97Å | 0.95Å | |
| N18 | C27 | sing | 1.35Å | 1.34Å | |
| N18 | HN18 | sing | 0.97Å | 1.00Å | |
| O28 | C27 | doub | 1.22Å | 1.23Å | |
| C34 | C33 | sing | 1.38Å | 1.39Å | Aromatic |
| C34 | H34 | sing | 1.08Å | 1.08Å | |
| C33 | C32 | doub | 1.39Å | 1.40Å | Aromatic |
| C33 | H33 | sing | 1.08Å | 1.08Å | |
| C30 | C31 | doub | 1.38Å | 1.40Å | Aromatic |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C31 | C32 | sing | 1.39Å | 1.40Å | Aromatic |
| C31 | H31 | sing | 1.08Å | 1.08Å | |
| C32 | O35 | sing | 1.36Å | 1.37Å | |
| O35 | C36 | sing | 1.43Å | 1.44Å | |
| C36 | C37 | sing | 1.51Å | 1.39Å | |
| C36 | H36 | sing | 1.09Å | 1.10Å | |
| C36 | H36A | sing | 1.09Å | 1.10Å | |
| C37 | C42 | doub | 1.38Å | 1.40Å | Aromatic |
| C37 | C38 | sing | 1.38Å | 1.39Å | Aromatic |
| C38 | C39 | doub | 1.38Å | 1.39Å | Aromatic |
| C38 | H38 | sing | 1.08Å | 1.08Å | |
| C39 | C40 | sing | 1.38Å | 1.40Å | Aromatic |
| C39 | H39 | sing | 1.08Å | 1.08Å | |
| C41 | C40 | doub | 1.38Å | 1.40Å | Aromatic |
| C40 | H40 | sing | 1.08Å | 1.08Å | |
| C42 | C41 | sing | 1.38Å | 1.40Å | Aromatic |
| C41 | H41 | sing | 1.08Å | 1.08Å | |
| C42 | H42 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | S3 | 107.7° | 109.6° |
| C5 | C4 | H4 | 126.2° | 125.2° |
| C4 | C5 | C6 | 114.7° | 114.9° |
| C4 | C5 | H5 | 122.6° | 122.5° |
| S3 | C4 | H4 | 126.2° | 125.2° |
| C4 | S3 | C1 | 96.4° | 91.0° |
| C6 | C5 | H5 | 122.6° | 122.6° |
| C5 | C6 | C7 | 122.2° | 122.6° |
| C5 | C6 | C1 | 115.9° | 114.9° |
| C7 | C6 | C1 | 121.9° | 122.5° |
| C6 | C7 | H7 | 109.5° | 109.5° |
| C6 | C7 | H7A | 109.5° | 109.5° |
| C6 | C7 | H7B | 109.4° | 109.4° |
| C6 | C1 | S3 | 105.3° | 109.6° |
| C6 | C1 | C2 | 130.5° | 125.2° |
| H7 | C7 | H7A | 109.5° | 109.5° |
| H7 | C7 | H7B | 109.5° | 109.5° |
| H7A | C7 | H7B | 109.5° | 109.5° |
| C27 | C8 | C34 | 120.3° | 120.1° |
| C27 | C8 | C30 | 119.8° | 120.1° |
| C8 | C27 | N18 | 115.8° | 120.0° |
| C8 | C27 | O28 | 119.5° | 120.0° |
| C34 | C8 | C30 | 119.9° | 119.8° |
| C8 | C34 | C33 | 119.5° | 119.9° |
| C8 | C34 | H34 | 120.2° | 120.0° |
| C8 | C30 | C31 | 120.3° | 119.9° |
| C8 | C30 | H30 | 119.8° | 120.1° |
| N13 | C15 | O16 | 124.2° | 120.0° |
| N13 | C15 | C17 | 114.3° | 120.0° |
| C15 | N13 | C11 | 123.5° | 120.0° |
| C15 | N13 | HN13 | 118.2° | 120.0° |
| O16 | C15 | C17 | 121.5° | 120.0° |
| C15 | C17 | C19 | 112.8° | 109.5° |
| C15 | C17 | N18 | 111.0° | 109.5° |
| C15 | C17 | H17 | 105.9° | 109.5° |
| C19 | C17 | N18 | 108.9° | 109.5° |
| C19 | C17 | H17 | 108.2° | 109.4° |
| C17 | C19 | C43 | 113.6° | 109.5° |
| C17 | C19 | O20 | 108.5° | 109.5° |
| C17 | C19 | H19 | 107.3° | 109.4° |
| N18 | C17 | H17 | 110.0° | 109.5° |
| C17 | N18 | C27 | 123.5° | 120.0° |
| C17 | N18 | HN18 | 118.2° | 120.0° |
| C22 | C21 | C14 | 120.4° | 120.0° |
| C22 | C21 | C23 | 120.2° | 120.0° |
| C21 | C22 | C24 | 120.1° | 120.0° |
| C21 | C22 | H22 | 120.0° | 120.0° |
| C14 | C21 | C23 | 119.3° | 120.0° |
| C21 | C14 | C12 | 112.5° | 109.4° |
| C21 | C14 | H14 | 108.5° | 109.5° |
| C21 | C14 | H14A | 108.5° | 109.5° |
| C21 | C23 | C26 | 119.7° | 120.0° |
| C21 | C23 | H23 | 120.2° | 120.0° |
| C24 | C22 | H22 | 120.0° | 120.0° |
| C22 | C24 | C25 | 119.7° | 120.0° |
| C22 | C24 | H24 | 120.2° | 120.0° |
| C25 | C24 | H24 | 120.2° | 120.0° |
| C24 | C25 | C26 | 120.2° | 120.0° |
| C24 | C25 | H25 | 119.9° | 120.0° |
| C25 | C26 | C23 | 120.1° | 120.0° |
| C25 | C26 | H26 | 119.9° | 120.0° |
| C26 | C25 | H25 | 119.9° | 120.0° |
| C23 | C26 | H26 | 119.9° | 120.0° |
| C26 | C23 | H23 | 120.1° | 120.0° |
| S3 | C1 | C2 | 124.2° | 125.2° |
| C1 | C2 | N29 | 110.6° | 109.5° |
| C1 | C2 | H2 | 109.1° | 109.5° |
| C1 | C2 | H2A | 109.1° | 109.4° |
| N29 | C2 | H2 | 109.1° | 109.5° |
| N29 | C2 | H2A | 109.1° | 109.5° |
| C2 | N29 | C9 | 122.3° | 120.0° |
| C2 | N29 | HN29 | 118.9° | 120.0° |
| H2 | C2 | H2A | 109.9° | 109.4° |
| C9 | N29 | HN29 | 118.8° | 120.0° |
| N29 | C9 | O10 | 123.9° | 120.0° |
| N29 | C9 | C11 | 115.8° | 120.0° |
| O10 | C9 | C11 | 120.3° | 120.0° |
| C9 | C11 | C12 | 109.0° | 109.5° |
| C9 | C11 | N13 | 108.2° | 109.5° |
| C9 | C11 | H11 | 111.2° | 109.5° |
| C12 | C11 | N13 | 111.2° | 109.5° |
| C12 | C11 | H11 | 108.2° | 109.5° |
| C11 | C12 | C14 | 113.5° | 109.5° |
| C11 | C12 | H12 | 108.2° | 109.5° |
| C11 | C12 | H12A | 108.2° | 109.5° |
| N13 | C11 | H11 | 109.1° | 109.5° |
| C11 | N13 | HN13 | 118.3° | 120.0° |
| C14 | C12 | H12 | 108.2° | 109.4° |
| C14 | C12 | H12A | 108.2° | 109.5° |
| C12 | C14 | H14 | 108.5° | 109.5° |
| C12 | C14 | H14A | 108.5° | 109.5° |
| H12 | C12 | H12A | 110.7° | 109.5° |
| H14 | C14 | H14A | 110.4° | 109.5° |
| C43 | C19 | O20 | 109.4° | 109.5° |
| C43 | C19 | H19 | 106.4° | 109.5° |
| C19 | C43 | H43 | 109.5° | 109.5° |
| C19 | C43 | H43A | 109.5° | 109.5° |
| C19 | C43 | H43B | 109.5° | 109.5° |
| O20 | C19 | H19 | 111.7° | 109.5° |
| C19 | O20 | HO20 | 109.5° | 114.0° |
| H43 | C43 | H43A | 109.5° | 109.4° |
| H43 | C43 | H43B | 109.5° | 109.4° |
| H43A | C43 | H43B | 109.5° | 109.5° |
| C27 | N18 | HN18 | 118.3° | 120.0° |
| N18 | C27 | O28 | 124.7° | 120.0° |
| C33 | C34 | H34 | 120.2° | 120.1° |
| C34 | C33 | C32 | 120.7° | 120.1° |
| C34 | C33 | H33 | 119.6° | 119.9° |
| C32 | C33 | H33 | 119.6° | 119.9° |
| C33 | C32 | C31 | 119.8° | 120.2° |
| C33 | C32 | O35 | 117.7° | 119.9° |
| C31 | C30 | H30 | 119.9° | 120.1° |
| C30 | C31 | C32 | 119.6° | 120.1° |
| C30 | C31 | H31 | 120.2° | 119.9° |
| C32 | C31 | H31 | 120.2° | 120.0° |
| C31 | C32 | O35 | 122.5° | 119.9° |
| C32 | O35 | C36 | 118.2° | 117.0° |
| O35 | C36 | C37 | 116.7° | 109.5° |
| O35 | C36 | H36 | 107.1° | 109.5° |
| O35 | C36 | H36A | 107.1° | 109.5° |
| C37 | C36 | H36 | 107.1° | 109.4° |
| C37 | C36 | H36A | 107.1° | 109.5° |
| C36 | C37 | C42 | 120.2° | 120.0° |
| C36 | C37 | C38 | 119.7° | 120.0° |
| H36 | C36 | H36A | 111.7° | 109.5° |
| C42 | C37 | C38 | 120.1° | 120.0° |
| C37 | C42 | C41 | 120.0° | 120.0° |
| C37 | C42 | H42 | 120.0° | 120.0° |
| C37 | C38 | C39 | 119.9° | 119.9° |
| C37 | C38 | H38 | 120.1° | 120.0° |
| C39 | C38 | H38 | 120.0° | 120.0° |
| C38 | C39 | C40 | 120.0° | 120.0° |
| C38 | C39 | H39 | 120.0° | 120.0° |
| C40 | C39 | H39 | 120.0° | 120.1° |
| C39 | C40 | C41 | 120.3° | 120.0° |
| C39 | C40 | H40 | 119.9° | 120.0° |
| C41 | C40 | H40 | 119.8° | 120.0° |
| C40 | C41 | C42 | 119.6° | 120.0° |
| C40 | C41 | H41 | 120.2° | 120.0° |
| C42 | C41 | H41 | 120.2° | 120.0° |
| C41 | C42 | H42 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | S3 | H4 | 180.0° | 179.8° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 179.3° | 180.0° |
| C4 | C5 | C6 | C1 | 0.1° | 0.1° |
| C5 | C4 | S3 | C1 | 0.1° | 0.0° |
| S3 | C4 | C5 | C6 | 0.2° | 0.0° |
| S3 | C4 | C5 | H5 | 179.8° | 180.0° |
| C4 | S3 | C1 | C6 | 0.1° | 0.0° |
| C4 | S3 | C1 | C2 | 179.8° | 179.9° |
| H4 | C4 | C5 | C6 | 179.8° | 179.8° |
| H4 | C4 | C5 | H5 | 0.2° | 0.2° |
| H4 | C4 | S3 | C1 | 179.8° | 179.8° |
| C5 | C6 | C7 | C1 | 179.4° | 180.0° |
| C5 | C6 | C7 | H7 | 89.7° | 89.9° |
| C5 | C6 | C7 | H7A | 150.3° | 150.0° |
| C5 | C6 | C7 | H7B | 30.3° | 30.0° |
| C5 | C6 | C1 | S3 | 0.0° | 0.0° |
| C5 | C6 | C1 | C2 | 179.7° | 180.0° |
| H5 | C5 | C6 | C7 | 0.7° | 0.0° |
| H5 | C5 | C6 | C1 | 179.9° | 180.0° |
| C6 | C7 | H7 | H7A | 120.0° | 120.0° |
| C6 | C7 | H7 | H7B | 120.0° | 119.9° |
| C6 | C7 | H7A | H7B | 120.0° | 119.9° |
| C7 | C6 | C1 | S3 | 179.4° | 180.0° |
| C7 | C6 | C1 | C2 | 0.9° | 0.0° |
| C1 | C6 | C7 | H7 | 89.7° | 90.1° |
| C1 | C6 | C7 | H7A | 30.3° | 30.0° |
| C1 | C6 | C7 | H7B | 150.3° | 150.0° |
| C6 | C1 | S3 | C2 | 179.7° | 179.9° |
| C6 | C1 | C2 | N29 | 87.4° | 90.0° |
| C6 | C1 | C2 | H2 | 152.6° | 150.0° |
| C6 | C1 | C2 | H2A | 32.6° | 30.1° |
| H7 | C7 | H7A | H7B | 120.0° | 120.0° |
| C27 | C8 | C34 | C30 | 179.3° | 179.8° |
| C8 | C27 | N18 | C17 | 179.7° | 180.0° |
| C8 | C27 | N18 | O28 | 177.9° | 179.9° |
| C8 | C27 | N18 | HN18 | 0.3° | 0.0° |
| C27 | C8 | C34 | C33 | 179.5° | 179.7° |
| C27 | C8 | C34 | H34 | 0.5° | 0.2° |
| C27 | C8 | C30 | C31 | 179.4° | 179.7° |
| C27 | C8 | C30 | H30 | 0.6° | 0.2° |
| C34 | C8 | C27 | N18 | 19.6° | 179.9° |
| C34 | C8 | C27 | O28 | 158.4° | 0.0° |
| C8 | C34 | C33 | H34 | 180.0° | 179.9° |
| C8 | C34 | C33 | C32 | 0.1° | 0.0° |
| C8 | C34 | C33 | H33 | 179.9° | 179.9° |
| C34 | C8 | C30 | C31 | 0.1° | 0.1° |
| C34 | C8 | C30 | H30 | 179.9° | 180.0° |
| C30 | C8 | C27 | N18 | 161.1° | 0.3° |
| C30 | C8 | C27 | O28 | 20.9° | 179.8° |
| C30 | C8 | C34 | C33 | 0.2° | 0.1° |
| C30 | C8 | C34 | H34 | 179.8° | 180.0° |
| C8 | C30 | C31 | H30 | 180.0° | 179.9° |
| C8 | C30 | C31 | C32 | 0.3° | 0.0° |
| C8 | C30 | C31 | H31 | 179.7° | 180.0° |
| N13 | C15 | O16 | C17 | 178.8° | 180.0° |
| N13 | C15 | C17 | C19 | 107.0° | 85.2° |
| N13 | C15 | C17 | N18 | 130.5° | 154.8° |
| N13 | C15 | C17 | H17 | 11.1° | 34.8° |
| C15 | N13 | C11 | C9 | 106.8° | 155.0° |
| C15 | N13 | C11 | C12 | 133.6° | 85.0° |
| C15 | N13 | C11 | HN13 | 180.0° | 180.0° |
| C15 | N13 | C11 | H11 | 14.3° | 35.0° |
| O16 | C15 | C17 | C19 | 74.1° | 94.8° |
| O16 | C15 | C17 | N18 | 48.4° | 25.3° |
| O16 | C15 | C17 | H17 | 167.8° | 145.3° |
| O16 | C15 | N13 | C11 | 2.7° | 5.3° |
| O16 | C15 | N13 | HN13 | 177.3° | 174.7° |
| C15 | C17 | C19 | N18 | 123.7° | 120.0° |
| C15 | C17 | C19 | H17 | 116.8° | 120.0° |
| C15 | C17 | N18 | H17 | 116.9° | 120.0° |
| C17 | C15 | N13 | C11 | 178.4° | 174.7° |
| C17 | C15 | N13 | HN13 | 1.5° | 5.3° |
| C15 | C17 | C19 | C43 | 51.1° | 65.1° |
| C15 | C17 | C19 | O20 | 173.1° | 174.9° |
| C15 | C17 | C19 | H19 | 66.1° | 54.9° |
| C15 | C17 | N18 | C27 | 81.3° | 155.0° |
| C15 | C17 | N18 | HN18 | 98.7° | 25.0° |
| C19 | C17 | N18 | H17 | 118.4° | 120.0° |
| C17 | C19 | C43 | O20 | 121.4° | 120.0° |
| C17 | C19 | C43 | H19 | 117.8° | 120.0° |
| C17 | C19 | O20 | H19 | 118.1° | 119.9° |
| C17 | C19 | C43 | H43 | 180.0° | 54.9° |
| C17 | C19 | C43 | H43A | 60.0° | 174.9° |
| C17 | C19 | C43 | H43B | 60.0° | 65.0° |
| C17 | C19 | O20 | HO20 | 180.0° | 60.0° |
| C19 | C17 | N18 | C27 | 154.0° | 85.0° |
| C19 | C17 | N18 | HN18 | 26.0° | 95.0° |
| N18 | C17 | C19 | C43 | 174.8° | 174.9° |
| N18 | C17 | C19 | O20 | 63.2° | 54.8° |
| N18 | C17 | C19 | H19 | 57.6° | 65.1° |
| C17 | N18 | C27 | HN18 | 180.0° | 180.0° |
| C17 | N18 | C27 | O28 | 2.4° | 0.1° |
| H17 | C17 | C19 | C43 | 65.6° | 54.9° |
| H17 | C17 | C19 | O20 | 56.3° | 65.1° |
| H17 | C17 | C19 | H19 | 177.1° | 174.9° |
| H17 | C17 | N18 | C27 | 35.6° | 35.0° |
| H17 | C17 | N18 | HN18 | 144.4° | 145.0° |
| C22 | C21 | C14 | C23 | 179.7° | 179.6° |
| C21 | C22 | C24 | H22 | 180.0° | 179.9° |
| C21 | C22 | C24 | C25 | 0.1° | 0.0° |
| C21 | C22 | C24 | H24 | 179.9° | 180.0° |
| C22 | C21 | C23 | C26 | 0.4° | 0.2° |
| C22 | C21 | C14 | C12 | 63.2° | 90.3° |
| C22 | C21 | C14 | H14 | 56.8° | 29.6° |
| C22 | C21 | C14 | H14A | 176.8° | 149.7° |
| C22 | C21 | C23 | H23 | 179.6° | 180.0° |
| C14 | C21 | C22 | C24 | 180.0° | 179.7° |
| C14 | C21 | C22 | H22 | 0.0° | 0.4° |
| C14 | C21 | C23 | C26 | 179.9° | 179.8° |
| C21 | C14 | C12 | C11 | 65.1° | 180.0° |
| C21 | C14 | C12 | H14 | 120.0° | 120.0° |
| C21 | C14 | C12 | H14A | 120.0° | 120.0° |
| C21 | C14 | C12 | H12 | 174.9° | 60.0° |
| C21 | C14 | C12 | H12A | 54.9° | 60.0° |
| C21 | C14 | H14 | H14A | 118.7° | 120.0° |
| C14 | C21 | C23 | H23 | 0.1° | 0.4° |
| C23 | C21 | C22 | C24 | 0.3° | 0.1° |
| C23 | C21 | C22 | H22 | 179.7° | 180.0° |
| C21 | C23 | C26 | C25 | 0.2° | 0.2° |
| C21 | C23 | C26 | H23 | 180.0° | 179.8° |
| C21 | C23 | C26 | H26 | 179.8° | 180.0° |
| C23 | C21 | C14 | C12 | 117.1° | 90.0° |
| C23 | C21 | C14 | H14 | 122.9° | 150.0° |
| C23 | C21 | C14 | H14A | 2.9° | 30.0° |
| C22 | C24 | C25 | H24 | 180.0° | 180.0° |
| C22 | C24 | C25 | C26 | 0.1° | 0.0° |
| C22 | C24 | C25 | H25 | 179.9° | 179.9° |
| H22 | C22 | C24 | C25 | 179.9° | 180.0° |
| H22 | C22 | C24 | H24 | 0.1° | 0.1° |
| C24 | C25 | C26 | H25 | 180.0° | 180.0° |
| C24 | C25 | C26 | C23 | 0.0° | 0.1° |
| C24 | C25 | C26 | H26 | 180.0° | 180.0° |
| H24 | C24 | C25 | C26 | 179.9° | 180.0° |
| H24 | C24 | C25 | H25 | 0.0° | 0.0° |
| C25 | C26 | C23 | H26 | 180.0° | 179.9° |
| C25 | C26 | C23 | H23 | 179.8° | 180.0° |
| C23 | C26 | C25 | H25 | 180.0° | 179.9° |
| H26 | C26 | C25 | H25 | 0.0° | 0.0° |
| H26 | C26 | C23 | H23 | 0.2° | 0.2° |
| S3 | C1 | C2 | N29 | 93.0° | 90.0° |
| S3 | C1 | C2 | H2 | 27.0° | 30.1° |
| S3 | C1 | C2 | H2A | 147.0° | 150.0° |
| C1 | C2 | N29 | H2 | 120.0° | 120.0° |
| C1 | C2 | N29 | H2A | 120.0° | 120.0° |
| C1 | C2 | H2 | H2A | 119.5° | 119.9° |
| C1 | C2 | N29 | C9 | 114.5° | 179.9° |
| C1 | C2 | N29 | HN29 | 65.5° | 0.1° |
| N29 | C2 | H2 | H2A | 119.5° | 120.0° |
| C2 | N29 | C9 | HN29 | 180.0° | 179.9° |
| C2 | N29 | C9 | O10 | 0.4° | 0.1° |
| C2 | N29 | C9 | C11 | 179.3° | 180.0° |
| H2 | C2 | N29 | C9 | 5.6° | 60.1° |
| H2 | C2 | N29 | HN29 | 174.4° | 120.1° |
| H2A | C2 | N29 | C9 | 125.6° | 59.9° |
| H2A | C2 | N29 | HN29 | 54.4° | 119.9° |
| N29 | C9 | O10 | C11 | 178.9° | 179.9° |
| N29 | C9 | C11 | C12 | 110.2° | 60.1° |
| N29 | C9 | C11 | N13 | 128.8° | 179.9° |
| N29 | C9 | C11 | H11 | 9.1° | 59.9° |
| HN29 | N29 | C9 | O10 | 179.6° | 180.0° |
| HN29 | N29 | C9 | C11 | 0.6° | 0.2° |
| O10 | C9 | C11 | C12 | 70.9° | 120.0° |
| O10 | C9 | C11 | N13 | 50.1° | 0.1° |
| O10 | C9 | C11 | H11 | 169.9° | 120.0° |
| C9 | C11 | C12 | N13 | 119.2° | 120.0° |
| C9 | C11 | C12 | H11 | 121.1° | 120.0° |
| C9 | C11 | N13 | H11 | 121.1° | 120.1° |
| C9 | C11 | C12 | C14 | 176.4° | 175.0° |
| C9 | C11 | C12 | H12 | 56.4° | 65.0° |
| C9 | C11 | C12 | H12A | 63.6° | 55.0° |
| C9 | C11 | N13 | HN13 | 73.2° | 25.0° |
| C12 | C11 | N13 | H11 | 119.2° | 120.0° |
| C11 | C12 | C14 | H12 | 120.0° | 120.0° |
| C11 | C12 | C14 | H12A | 120.0° | 120.1° |
| C11 | C12 | H12 | H12A | 118.4° | 120.0° |
| C11 | C12 | C14 | H14 | 174.9° | 60.0° |
| C11 | C12 | C14 | H14A | 54.9° | 60.0° |
| C12 | C11 | N13 | HN13 | 46.4° | 95.0° |
| N13 | C11 | C12 | C14 | 57.2° | 65.0° |
| N13 | C11 | C12 | H12 | 62.8° | 55.0° |
| N13 | C11 | C12 | H12A | 177.2° | 175.0° |
| H11 | C11 | C12 | C14 | 62.5° | 55.0° |
| H11 | C11 | C12 | H12 | 177.4° | 174.9° |
| H11 | C11 | C12 | H12A | 57.5° | 65.0° |
| H11 | C11 | N13 | HN13 | 165.7° | 145.0° |
| C14 | C12 | H12 | H12A | 118.4° | 120.0° |
| C12 | C14 | H14 | H14A | 118.7° | 120.0° |
| H12 | C12 | C14 | H14 | 54.9° | 60.0° |
| H12 | C12 | C14 | H14A | 65.1° | 180.0° |
| H12A | C12 | C14 | H14 | 65.1° | 180.0° |
| H12A | C12 | C14 | H14A | 174.9° | 60.1° |
| C43 | C19 | O20 | H19 | 117.5° | 120.0° |
| C19 | C43 | H43 | H43A | 120.0° | 120.0° |
| C19 | C43 | H43 | H43B | 120.0° | 120.0° |
| C19 | C43 | H43A | H43B | 120.0° | 120.0° |
| C43 | C19 | O20 | HO20 | 55.6° | 180.0° |
| O20 | C19 | C43 | H43 | 58.6° | 65.1° |
| O20 | C19 | C43 | H43A | 178.6° | 54.9° |
| O20 | C19 | C43 | H43B | 61.4° | 174.9° |
| H19 | C19 | C43 | H43 | 62.2° | 174.9° |
| H19 | C19 | C43 | H43A | 57.8° | 65.1° |
| H19 | C19 | C43 | H43B | 177.8° | 54.9° |
| H19 | C19 | O20 | HO20 | 61.9° | 59.9° |
| H43 | C43 | H43A | H43B | 120.0° | 120.0° |
| HN18 | N18 | C27 | O28 | 177.6° | 179.9° |
| C34 | C33 | C32 | H33 | 180.0° | 179.9° |
| C34 | C33 | C32 | C31 | 0.6° | 0.0° |
| C34 | C33 | C32 | O35 | 179.4° | 180.0° |
| H34 | C34 | C33 | C32 | 179.9° | 179.9° |
| H34 | C34 | C33 | H33 | 0.1° | 0.0° |
| C33 | C32 | C31 | C30 | 0.7° | 0.0° |
| C33 | C32 | C31 | O35 | 178.7° | 180.0° |
| C33 | C32 | C31 | H31 | 179.3° | 179.9° |
| C33 | C32 | O35 | C36 | 146.3° | 180.0° |
| H33 | C33 | C32 | C31 | 179.4° | 180.0° |
| H33 | C33 | C32 | O35 | 0.6° | 0.1° |
| C30 | C31 | C32 | H31 | 180.0° | 180.0° |
| C30 | C31 | C32 | O35 | 179.4° | 180.0° |
| H30 | C30 | C31 | C32 | 179.7° | 180.0° |
| H30 | C30 | C31 | H31 | 0.3° | 0.1° |
| C31 | C32 | O35 | C36 | 34.9° | 0.0° |
| H31 | C31 | C32 | O35 | 0.6° | 0.0° |
| C32 | O35 | C36 | C37 | 153.3° | 180.0° |
| C32 | O35 | C36 | H36 | 86.7° | 60.0° |
| C32 | O35 | C36 | H36A | 33.3° | 60.0° |
| O35 | C36 | C37 | H36 | 120.0° | 120.0° |
| O35 | C36 | C37 | H36A | 120.0° | 120.0° |
| O35 | C36 | H36 | H36A | 117.0° | 120.0° |
| O35 | C36 | C37 | C42 | 98.0° | 90.0° |
| O35 | C36 | C37 | C38 | 80.9° | 89.7° |
| C37 | C36 | H36 | H36A | 117.0° | 120.0° |
| C36 | C37 | C42 | C38 | 178.9° | 179.7° |
| C36 | C37 | C38 | C39 | 179.6° | 180.0° |
| C36 | C37 | C38 | H38 | 0.4° | 0.0° |
| C36 | C37 | C42 | C41 | 179.5° | 179.7° |
| C36 | C37 | C42 | H42 | 0.5° | 0.1° |
| H36 | C36 | C37 | C42 | 142.0° | 30.0° |
| H36 | C36 | C37 | C38 | 39.1° | 150.3° |
| H36A | C36 | C37 | C42 | 22.0° | 150.0° |
| H36A | C36 | C37 | C38 | 159.1° | 30.3° |
| C42 | C37 | C38 | C39 | 0.7° | 0.3° |
| C42 | C37 | C38 | H38 | 179.3° | 179.7° |
| C37 | C42 | C41 | C40 | 0.3° | 0.6° |
| C37 | C42 | C41 | H42 | 180.0° | 179.7° |
| C37 | C42 | C41 | H41 | 179.7° | 179.8° |
| C37 | C38 | C39 | H38 | 180.0° | 180.0° |
| C37 | C38 | C39 | C40 | 0.6° | 0.0° |
| C37 | C38 | C39 | H39 | 179.4° | 180.0° |
| C38 | C37 | C42 | C41 | 0.6° | 0.6° |
| C38 | C37 | C42 | H42 | 179.4° | 179.8° |
| C38 | C39 | C40 | H39 | 180.0° | 180.0° |
| C38 | C39 | C40 | C41 | 0.3° | 0.1° |
| C38 | C39 | C40 | H40 | 179.7° | 180.0° |
| H38 | C38 | C39 | C40 | 179.5° | 180.0° |
| H38 | C38 | C39 | H39 | 0.6° | 0.0° |
| C39 | C40 | C41 | H40 | 180.0° | 179.9° |
| C39 | C40 | C41 | C42 | 0.2° | 0.3° |
| C39 | C40 | C41 | H41 | 179.9° | 180.0° |
| H39 | C39 | C40 | C41 | 179.7° | 180.0° |
| H39 | C39 | C40 | H40 | 0.3° | 0.0° |
| C40 | C41 | C42 | H41 | 180.0° | 179.7° |
| C40 | C41 | C42 | H42 | 179.7° | 179.7° |
| H40 | C40 | C41 | C42 | 179.9° | 179.7° |
| H40 | C40 | C41 | H41 | 0.1° | 0.1° |
| H41 | C41 | C42 | H42 | 0.3° | 0.1° |
