JJB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | S3 | doub | 1.42Å | 1.47Å | |
| C4 | S3 | sing | 1.81Å | 1.77Å | |
| C4 | C50 | sing | 1.51Å | 1.49Å | |
| S3 | N4 | sing | 1.66Å | 1.64Å | |
| S3 | O1 | doub | 1.42Å | 1.47Å | |
| N4 | C5 | sing | 1.35Å | 1.44Å | |
| C14 | C13 | sing | 1.53Å | 1.49Å | |
| C11 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
| C11 | C6 | sing | 1.40Å | 1.38Å | Aromatic |
| C55 | C50 | doub | 1.38Å | 1.39Å | Aromatic |
| C55 | C54 | sing | 1.38Å | 1.38Å | Aromatic |
| C50 | C51 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.53Å | 1.49Å | |
| C5 | C6 | sing | 1.48Å | 1.49Å | |
| C5 | O91 | doub | 1.22Å | 1.23Å | |
| C6 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| C54 | C53 | doub | 1.38Å | 1.39Å | Aromatic |
| C51 | C52 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | O3 | sing | 1.36Å | 1.37Å | |
| C9 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | O3 | sing | 1.43Å | 1.37Å | |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C53 | C52 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C15 | sing | 1.51Å | 1.49Å | |
| C15 | N99 | sing | 1.46Å | 1.43Å | |
| N99 | C16 | sing | 1.35Å | 1.43Å | |
| O99 | C16 | doub | 1.22Å | 1.22Å | |
| C16 | C17 | sing | 1.48Å | 1.49Å | |
| C17 | C22 | doub | 1.40Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.40Å | 1.40Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C20 | doub | 1.39Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.37Å | Aromatic |
| C20 | C23 | sing | 1.48Å | 1.50Å | |
| C23 | N24 | doub | 1.33Å | 1.36Å | Aromatic |
| C23 | N28 | sing | 1.33Å | 1.36Å | Aromatic |
| N24 | C25 | sing | 1.32Å | 1.35Å | Aromatic |
| N28 | C27 | doub | 1.32Å | 1.35Å | Aromatic |
| C25 | C26 | doub | 1.39Å | 1.38Å | Aromatic |
| C27 | C26 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C51 | H3 | sing | 1.08Å | 1.08Å | |
| C52 | H4 | sing | 1.08Å | 1.08Å | |
| C53 | H5 | sing | 1.08Å | 1.08Å | |
| C54 | H6 | sing | 1.08Å | 1.08Å | |
| C55 | H7 | sing | 1.08Å | 1.08Å | |
| N4 | H8 | sing | 0.97Å | 1.00Å | |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| N99 | H21 | sing | 0.97Å | 1.00Å | |
| C18 | H22 | sing | 1.08Å | 1.08Å | |
| C19 | H23 | sing | 1.08Å | 1.08Å | |
| C21 | H24 | sing | 1.08Å | 1.08Å | |
| C22 | H25 | sing | 1.08Å | 1.08Å | |
| C25 | H26 | sing | 1.08Å | 1.08Å | |
| C26 | H27 | sing | 1.08Å | 1.08Å | |
| C27 | H28 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | S3 | C4 | 110.3° | 110.5° |
| O2 | S3 | N4 | 108.3° | 104.3° |
| O2 | S3 | O1 | 109.2° | 121.0° |
| S3 | C4 | C50 | 117.6° | 109.5° |
| C4 | S3 | N4 | 109.3° | 104.5° |
| C4 | S3 | O1 | 109.8° | 110.5° |
| S3 | C4 | H1 | 107.4° | 109.5° |
| S3 | C4 | H2 | 107.4° | 109.5° |
| C4 | C50 | C55 | 119.1° | 120.0° |
| C4 | C50 | C51 | 120.6° | 120.0° |
| C50 | C4 | H1 | 107.4° | 109.5° |
| C50 | C4 | H2 | 107.4° | 109.4° |
| N4 | S3 | O1 | 109.8° | 104.3° |
| S3 | N4 | C5 | 123.6° | 120.0° |
| S3 | N4 | H8 | 118.2° | 120.0° |
| N4 | C5 | C6 | 119.6° | 120.0° |
| N4 | C5 | O91 | 121.0° | 119.9° |
| C5 | N4 | H8 | 118.2° | 120.0° |
| C14 | C13 | C12 | 119.7° | 109.5° |
| C14 | C13 | H14 | 106.9° | 109.5° |
| C14 | C13 | H15 | 106.8° | 109.5° |
| C13 | C14 | H16 | 109.5° | 109.5° |
| C13 | C14 | H17 | 109.5° | 109.5° |
| C13 | C14 | H18 | 109.5° | 109.5° |
| C10 | C11 | C6 | 120.7° | 119.9° |
| C11 | C10 | C9 | 120.2° | 120.1° |
| C11 | C10 | H10 | 119.9° | 119.9° |
| C10 | C11 | H11 | 119.6° | 120.0° |
| C11 | C6 | C5 | 121.4° | 120.1° |
| C11 | C6 | C7 | 119.2° | 119.9° |
| C6 | C11 | H11 | 119.7° | 120.1° |
| C50 | C55 | C54 | 120.0° | 120.0° |
| C55 | C50 | C51 | 120.3° | 120.0° |
| C50 | C55 | H7 | 120.0° | 120.0° |
| C55 | C54 | C53 | 119.8° | 120.0° |
| C55 | C54 | H6 | 120.1° | 120.0° |
| C54 | C55 | H7 | 120.0° | 120.0° |
| C50 | C51 | C52 | 119.4° | 120.0° |
| C50 | C51 | H3 | 120.3° | 120.0° |
| C10 | C9 | O3 | 119.9° | 119.9° |
| C10 | C9 | C8 | 120.5° | 120.2° |
| C9 | C10 | H10 | 119.9° | 120.0° |
| C13 | C12 | O3 | 119.8° | 109.5° |
| C13 | C12 | H12 | 106.8° | 109.4° |
| C13 | C12 | H13 | 106.9° | 109.5° |
| C12 | C13 | H14 | 106.8° | 109.4° |
| C12 | C13 | H15 | 106.9° | 109.5° |
| C6 | C5 | O91 | 119.4° | 120.0° |
| C5 | C6 | C7 | 119.4° | 120.1° |
| C6 | C7 | C8 | 120.8° | 119.9° |
| C6 | C7 | H9 | 119.6° | 120.1° |
| C54 | C53 | C52 | 120.3° | 120.1° |
| C54 | C53 | H5 | 119.8° | 120.0° |
| C53 | C54 | H6 | 120.1° | 120.0° |
| C51 | C52 | C53 | 120.1° | 120.0° |
| C52 | C51 | H3 | 120.3° | 120.0° |
| C51 | C52 | H4 | 119.9° | 120.0° |
| O3 | C9 | C8 | 119.7° | 119.9° |
| C9 | O3 | C12 | 119.0° | 117.0° |
| C9 | C8 | C7 | 118.7° | 120.1° |
| C9 | C8 | C15 | 122.3° | 120.0° |
| O3 | C12 | H12 | 106.8° | 109.5° |
| O3 | C12 | H13 | 106.8° | 109.5° |
| C7 | C8 | C15 | 119.0° | 120.0° |
| C8 | C7 | H9 | 119.6° | 120.0° |
| C53 | C52 | H4 | 119.9° | 120.0° |
| C52 | C53 | H5 | 119.9° | 120.0° |
| C8 | C15 | N99 | 121.3° | 109.5° |
| C8 | C15 | H19 | 106.4° | 109.4° |
| C8 | C15 | H20 | 106.4° | 109.5° |
| C15 | N99 | C16 | 121.3° | 120.0° |
| N99 | C15 | H19 | 106.4° | 109.5° |
| N99 | C15 | H20 | 106.4° | 109.5° |
| C15 | N99 | H21 | 119.3° | 120.0° |
| N99 | C16 | O99 | 120.3° | 119.9° |
| N99 | C16 | C17 | 119.5° | 120.0° |
| C16 | N99 | H21 | 119.4° | 119.9° |
| O99 | C16 | C17 | 120.2° | 120.0° |
| C16 | C17 | C22 | 121.9° | 120.0° |
| C16 | C17 | C18 | 120.2° | 120.0° |
| C22 | C17 | C18 | 117.9° | 120.0° |
| C17 | C22 | C21 | 120.1° | 119.9° |
| C17 | C22 | H25 | 119.9° | 120.0° |
| C17 | C18 | C19 | 121.0° | 120.0° |
| C17 | C18 | H22 | 119.5° | 120.0° |
| C22 | C21 | C20 | 121.1° | 120.0° |
| C22 | C21 | H24 | 119.5° | 119.9° |
| C21 | C22 | H25 | 120.0° | 120.1° |
| C18 | C19 | C20 | 120.4° | 120.1° |
| C19 | C18 | H22 | 119.5° | 120.0° |
| C18 | C19 | H23 | 119.8° | 120.0° |
| C21 | C20 | C19 | 119.5° | 120.0° |
| C21 | C20 | C23 | 121.3° | 119.9° |
| C20 | C21 | H24 | 119.4° | 120.0° |
| C19 | C20 | C23 | 119.2° | 120.0° |
| C20 | C19 | H23 | 119.8° | 120.0° |
| C20 | C23 | N24 | 120.0° | 119.2° |
| C20 | C23 | N28 | 120.3° | 119.2° |
| N24 | C23 | N28 | 119.7° | 121.6° |
| C23 | N24 | C25 | 120.7° | 120.7° |
| C23 | N28 | C27 | 120.6° | 120.7° |
| N24 | C25 | C26 | 120.1° | 119.2° |
| N24 | C25 | H26 | 119.9° | 120.4° |
| N28 | C27 | C26 | 120.1° | 119.2° |
| N28 | C27 | H28 | 119.9° | 120.4° |
| C25 | C26 | C27 | 118.8° | 118.5° |
| C26 | C25 | H26 | 119.9° | 120.4° |
| C25 | C26 | H27 | 120.6° | 120.7° |
| C27 | C26 | H27 | 120.6° | 120.7° |
| C26 | C27 | H28 | 120.0° | 120.4° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H12 | C12 | H13 | 109.5° | 109.5° |
| H14 | C13 | H15 | 109.5° | 109.4° |
| H16 | C14 | H17 | 109.5° | 109.5° |
| H16 | C14 | H18 | 109.4° | 109.4° |
| H17 | C14 | H18 | 109.5° | 109.5° |
| H19 | C15 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | S3 | C4 | N4 | 119.0° | 111.6° |
| O2 | S3 | C4 | O1 | 120.4° | 136.7° |
| O2 | S3 | C4 | C50 | 175.1° | 68.3° |
| O2 | S3 | N4 | O1 | 119.2° | 127.9° |
| O2 | S3 | N4 | C5 | 155.6° | 178.9° |
| O2 | S3 | C4 | H1 | 63.7° | 171.6° |
| O2 | S3 | C4 | H2 | 54.0° | 51.6° |
| O2 | S3 | N4 | H8 | 24.4° | 1.0° |
| S3 | C4 | C50 | H1 | 121.2° | 120.0° |
| S3 | C4 | C50 | H2 | 121.2° | 120.0° |
| C4 | S3 | N4 | O1 | 120.5° | 116.1° |
| C4 | S3 | N4 | C5 | 84.1° | 65.0° |
| S3 | C4 | C50 | C55 | 112.9° | 90.3° |
| S3 | C4 | C50 | C51 | 66.4° | 90.0° |
| S3 | C4 | H1 | H2 | 116.3° | 120.0° |
| C4 | S3 | N4 | H8 | 95.9° | 115.0° |
| C50 | C4 | S3 | N4 | 56.1° | 180.0° |
| C50 | C4 | S3 | O1 | 64.5° | 68.4° |
| C4 | C50 | C55 | C51 | 179.4° | 179.8° |
| C4 | C50 | C55 | C54 | 179.4° | 179.7° |
| C4 | C50 | C51 | C52 | 179.3° | 180.0° |
| C50 | C4 | H1 | H2 | 116.3° | 119.9° |
| C4 | C50 | C51 | H3 | 0.7° | 0.0° |
| C4 | C50 | C55 | H7 | 0.6° | 0.1° |
| S3 | N4 | C5 | H8 | 180.0° | 179.9° |
| S3 | N4 | C5 | C6 | 178.7° | 180.0° |
| S3 | N4 | C5 | O91 | 0.2° | 0.0° |
| N4 | S3 | C4 | H1 | 177.3° | 60.0° |
| N4 | S3 | C4 | H2 | 65.1° | 60.0° |
| O1 | S3 | N4 | C5 | 36.4° | 51.1° |
| O1 | S3 | C4 | H1 | 56.7° | 51.7° |
| O1 | S3 | C4 | H2 | 174.3° | 171.7° |
| O1 | S3 | N4 | H8 | 143.6° | 128.9° |
| N4 | C5 | C6 | C11 | 18.1° | 0.3° |
| N4 | C5 | C6 | O91 | 178.5° | 180.0° |
| N4 | C5 | C6 | C7 | 159.6° | 180.0° |
| C14 | C13 | C12 | H14 | 121.4° | 120.0° |
| C14 | C13 | C12 | H15 | 121.4° | 120.0° |
| C14 | C13 | C12 | O3 | 115.8° | 180.0° |
| C14 | C13 | C12 | H12 | 5.6° | 60.0° |
| C14 | C13 | C12 | H13 | 122.8° | 60.0° |
| C14 | C13 | H14 | H15 | 115.4° | 120.0° |
| C13 | C14 | H16 | H17 | 120.0° | 120.0° |
| C13 | C14 | H16 | H18 | 120.0° | 120.0° |
| C13 | C14 | H17 | H18 | 120.0° | 120.0° |
| C10 | C11 | C6 | H11 | 180.0° | 179.5° |
| C11 | C10 | C9 | H10 | 180.0° | 179.7° |
| C10 | C11 | C6 | C5 | 179.5° | 179.7° |
| C10 | C11 | C6 | C7 | 1.8° | 0.6° |
| C11 | C10 | C9 | O3 | 179.4° | 179.7° |
| C11 | C10 | C9 | C8 | 0.4° | 0.3° |
| C6 | C11 | C10 | C9 | 1.2° | 0.6° |
| C11 | C6 | C5 | C7 | 177.7° | 179.7° |
| C11 | C6 | C5 | O91 | 163.4° | 179.7° |
| C11 | C6 | C7 | C8 | 1.7° | 0.3° |
| C11 | C6 | C7 | H9 | 178.3° | 179.8° |
| C6 | C11 | C10 | H10 | 178.9° | 179.7° |
| C50 | C55 | C54 | H7 | 180.0° | 179.8° |
| C50 | C55 | C54 | C53 | 0.0° | 0.5° |
| C55 | C50 | C51 | C52 | 0.0° | 0.2° |
| C55 | C50 | C4 | H1 | 125.9° | 149.7° |
| C55 | C50 | C4 | H2 | 8.2° | 29.8° |
| C55 | C50 | C51 | H3 | 179.9° | 179.8° |
| C50 | C55 | C54 | H6 | 180.0° | 179.8° |
| C54 | C55 | C50 | C51 | 0.0° | 0.5° |
| C55 | C54 | C53 | H6 | 180.0° | 179.7° |
| C55 | C54 | C53 | C52 | 0.1° | 0.3° |
| C55 | C54 | C53 | H5 | 179.9° | 179.8° |
| C50 | C51 | C52 | H3 | 180.0° | 180.0° |
| C50 | C51 | C52 | C53 | 0.1° | 0.0° |
| C51 | C50 | C4 | H1 | 54.7° | 30.1° |
| C51 | C50 | C4 | H2 | 172.4° | 150.0° |
| C50 | C51 | C52 | H4 | 179.9° | 180.0° |
| C51 | C50 | C55 | H7 | 180.0° | 179.7° |
| C10 | C9 | O3 | C8 | 179.8° | 179.9° |
| C10 | C9 | O3 | C12 | 96.0° | 0.0° |
| C10 | C9 | C8 | C7 | 0.3° | 0.0° |
| C10 | C9 | C8 | C15 | 179.6° | 179.9° |
| C9 | C10 | C11 | H11 | 178.8° | 179.9° |
| C13 | C12 | O3 | C9 | 67.2° | 180.0° |
| C13 | C12 | O3 | H12 | 121.4° | 120.0° |
| C13 | C12 | O3 | H13 | 121.5° | 120.0° |
| C13 | C12 | H12 | H13 | 115.4° | 120.0° |
| C12 | C13 | H14 | H15 | 115.4° | 120.0° |
| C12 | C13 | C14 | H16 | 180.0° | 60.0° |
| C12 | C13 | C14 | H17 | 60.0° | 60.0° |
| C12 | C13 | C14 | H18 | 60.0° | 180.0° |
| C5 | C6 | C7 | C8 | 179.5° | 180.0° |
| C6 | C5 | N4 | H8 | 1.3° | 0.1° |
| C5 | C6 | C7 | H9 | 0.5° | 0.0° |
| C5 | C6 | C11 | H11 | 0.5° | 0.2° |
| O91 | C5 | C6 | C7 | 18.9° | 0.0° |
| O91 | C5 | N4 | H8 | 179.8° | 179.9° |
| C6 | C7 | C8 | C9 | 0.9° | 0.0° |
| C6 | C7 | C8 | H9 | 180.0° | 180.0° |
| C6 | C7 | C8 | C15 | 179.7° | 180.0° |
| C7 | C6 | C11 | H11 | 178.2° | 180.0° |
| C54 | C53 | C52 | C51 | 0.1° | 0.0° |
| C54 | C53 | C52 | H5 | 180.0° | 180.0° |
| C54 | C53 | C52 | H4 | 179.9° | 180.0° |
| C53 | C54 | C55 | H7 | 180.0° | 179.7° |
| C51 | C52 | C53 | H4 | 180.0° | 180.0° |
| C51 | C52 | C53 | H5 | 179.9° | 180.0° |
| O3 | C9 | C8 | C7 | 179.5° | 180.0° |
| O3 | C9 | C8 | C15 | 0.2° | 0.0° |
| O3 | C9 | C10 | H10 | 0.6° | 0.0° |
| C9 | O3 | C12 | H12 | 171.4° | 60.0° |
| C9 | O3 | C12 | H13 | 54.3° | 60.0° |
| C8 | C9 | O3 | C12 | 83.8° | 180.0° |
| C9 | C8 | C7 | C15 | 179.3° | 180.0° |
| C9 | C8 | C15 | N99 | 59.7° | 80.0° |
| C9 | C8 | C7 | H9 | 179.1° | 180.0° |
| C8 | C9 | C10 | H10 | 179.6° | 180.0° |
| C9 | C8 | C15 | H19 | 61.9° | 160.0° |
| C9 | C8 | C15 | H20 | 178.6° | 40.1° |
| O3 | C12 | H12 | H13 | 115.3° | 120.0° |
| O3 | C12 | C13 | H14 | 122.8° | 60.0° |
| O3 | C12 | C13 | H15 | 5.6° | 60.0° |
| C7 | C8 | C15 | N99 | 121.0° | 100.0° |
| C7 | C8 | C15 | H19 | 117.4° | 20.0° |
| C7 | C8 | C15 | H20 | 0.7° | 140.0° |
| C53 | C52 | C51 | H3 | 179.9° | 180.0° |
| C52 | C53 | C54 | H6 | 179.9° | 180.0° |
| C8 | C15 | N99 | H19 | 121.7° | 120.0° |
| C8 | C15 | N99 | H20 | 121.6° | 120.0° |
| C8 | C15 | N99 | C16 | 75.0° | 180.0° |
| C15 | C8 | C7 | H9 | 0.3° | 0.0° |
| C8 | C15 | H19 | H20 | 114.6° | 120.0° |
| C8 | C15 | N99 | H21 | 105.0° | 0.0° |
| C15 | N99 | C16 | H21 | 180.0° | 180.0° |
| C15 | N99 | C16 | O99 | 0.4° | 0.0° |
| C15 | N99 | C16 | C17 | 179.0° | 180.0° |
| N99 | C15 | H19 | H20 | 114.6° | 120.0° |
| N99 | C16 | O99 | C17 | 178.6° | 180.0° |
| N99 | C16 | C17 | C22 | 160.1° | 180.0° |
| N99 | C16 | C17 | C18 | 20.8° | 0.3° |
| C16 | N99 | C15 | H19 | 163.4° | 60.0° |
| C16 | N99 | C15 | H20 | 46.7° | 60.0° |
| O99 | C16 | C17 | C22 | 21.3° | 0.0° |
| O99 | C16 | C17 | C18 | 157.8° | 179.7° |
| O99 | C16 | N99 | H21 | 179.6° | 180.0° |
| C16 | C17 | C22 | C18 | 179.1° | 179.7° |
| C16 | C17 | C22 | C21 | 179.2° | 179.7° |
| C16 | C17 | C18 | C19 | 179.4° | 180.0° |
| C17 | C16 | N99 | H21 | 1.0° | 0.0° |
| C16 | C17 | C18 | H22 | 0.6° | 0.0° |
| C16 | C17 | C22 | H25 | 0.8° | 0.0° |
| C17 | C22 | C21 | H25 | 180.0° | 179.7° |
| C22 | C17 | C18 | C19 | 0.3° | 0.3° |
| C17 | C22 | C21 | C20 | 0.2° | 0.6° |
| C22 | C17 | C18 | H22 | 179.7° | 179.7° |
| C17 | C22 | C21 | H24 | 179.8° | 179.7° |
| C18 | C17 | C22 | C21 | 0.0° | 0.6° |
| C17 | C18 | C19 | H22 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.2° | 0.0° |
| C17 | C18 | C19 | H23 | 179.8° | 180.0° |
| C18 | C17 | C22 | H25 | 180.0° | 179.7° |
| C22 | C21 | C20 | H24 | 180.0° | 179.7° |
| C22 | C21 | C20 | C19 | 0.3° | 0.3° |
| C22 | C21 | C20 | C23 | 179.7° | 179.8° |
| C18 | C19 | C20 | C21 | 0.0° | 0.0° |
| C18 | C19 | C20 | H23 | 180.0° | 180.0° |
| C18 | C19 | C20 | C23 | 179.5° | 179.9° |
| C21 | C20 | C19 | C23 | 179.4° | 180.0° |
| C21 | C20 | C23 | N24 | 7.9° | 0.1° |
| C21 | C20 | C23 | N28 | 170.7° | 179.7° |
| C21 | C20 | C19 | H23 | 179.9° | 180.0° |
| C20 | C21 | C22 | H25 | 179.8° | 179.7° |
| C19 | C20 | C23 | N24 | 172.6° | 180.0° |
| C19 | C20 | C23 | N28 | 8.8° | 0.2° |
| C20 | C19 | C18 | H22 | 179.8° | 180.0° |
| C19 | C20 | C21 | H24 | 179.7° | 180.0° |
| C20 | C23 | N24 | N28 | 178.6° | 179.8° |
| C20 | C23 | N24 | C25 | 179.5° | 180.0° |
| C20 | C23 | N28 | C27 | 179.6° | 179.7° |
| C23 | C20 | C19 | H23 | 0.5° | 0.1° |
| C23 | C20 | C21 | H24 | 0.3° | 0.0° |
| N24 | C23 | N28 | C27 | 1.0° | 0.5° |
| C23 | N24 | C25 | C26 | 0.4° | 0.0° |
| C23 | N24 | C25 | H26 | 179.6° | 180.0° |
| N28 | C23 | N24 | C25 | 0.9° | 0.2° |
| C23 | N28 | C27 | C26 | 0.6° | 0.5° |
| C23 | N28 | C27 | H28 | 179.5° | 179.7° |
| N24 | C25 | C26 | H26 | 180.0° | 180.0° |
| N24 | C25 | C26 | C27 | 0.0° | 0.1° |
| N24 | C25 | C26 | H27 | 180.0° | 180.0° |
| N28 | C27 | C26 | C25 | 0.1° | 0.3° |
| N28 | C27 | C26 | H28 | 180.0° | 179.7° |
| N28 | C27 | C26 | H27 | 179.9° | 179.8° |
| C25 | C26 | C27 | H27 | 180.0° | 179.9° |
| C25 | C26 | C27 | H28 | 180.0° | 180.0° |
| C27 | C26 | C25 | H26 | 180.0° | 180.0° |
| H3 | C51 | C52 | H4 | 0.1° | 0.0° |
| H4 | C52 | C53 | H5 | 0.1° | 0.0° |
| H5 | C53 | C54 | H6 | 0.1° | 0.0° |
| H6 | C54 | C55 | H7 | 0.0° | 0.0° |
| H10 | C10 | C11 | H11 | 1.1° | 0.2° |
| H12 | C12 | C13 | H14 | 115.8° | 180.0° |
| H12 | C12 | C13 | H15 | 127.1° | 60.0° |
| H13 | C12 | C13 | H14 | 1.3° | 60.1° |
| H13 | C12 | C13 | H15 | 115.8° | 180.0° |
| H14 | C13 | C14 | H16 | 58.6° | 180.0° |
| H14 | C13 | C14 | H17 | 61.4° | 60.0° |
| H14 | C13 | C14 | H18 | 178.6° | 60.0° |
| H15 | C13 | C14 | H16 | 58.6° | 60.0° |
| H15 | C13 | C14 | H17 | 178.6° | NaN° |
| H15 | C13 | C14 | H18 | 61.4° | 60.0° |
| H16 | C14 | H17 | H18 | 120.0° | 120.0° |
| H19 | C15 | N99 | H21 | 16.7° | 120.0° |
| H20 | C15 | N99 | H21 | 133.4° | 120.0° |
| H22 | C18 | C19 | H23 | 0.2° | 0.0° |
| H24 | C21 | C22 | H25 | 0.2° | 0.1° |
| H26 | C25 | C26 | H27 | 0.0° | 0.1° |
| H27 | C26 | C27 | H28 | 0.0° | 0.1° |
