JJA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C25 | C26 | doub | 1.39Å | 1.38Å | Aromatic |
| C25 | N24 | sing | 1.32Å | 1.35Å | Aromatic |
| C26 | C27 | sing | 1.39Å | 1.38Å | Aromatic |
| N24 | C23 | doub | 1.33Å | 1.35Å | Aromatic |
| C27 | N28 | doub | 1.32Å | 1.35Å | Aromatic |
| C23 | N28 | sing | 1.33Å | 1.35Å | Aromatic |
| C23 | C20 | sing | 1.48Å | 1.49Å | |
| C19 | C20 | doub | 1.39Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C22 | sing | 1.40Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.48Å | 1.49Å | |
| O99 | C16 | doub | 1.22Å | 1.23Å | |
| C16 | N99 | sing | 1.35Å | 1.44Å | |
| N99 | C15 | sing | 1.47Å | 1.43Å | |
| C15 | C8 | sing | 1.51Å | 1.50Å | |
| C54 | C53 | doub | 1.38Å | 1.39Å | Aromatic |
| C54 | C55 | sing | 1.38Å | 1.39Å | Aromatic |
| C53 | C52 | sing | 1.38Å | 1.39Å | Aromatic |
| C55 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C52 | C51 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.41Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.41Å | Aromatic |
| O3 | C9 | sing | 1.36Å | 1.37Å | |
| O3 | C12 | sing | 1.43Å | 1.38Å | |
| C13 | C12 | sing | 1.53Å | 1.49Å | |
| C13 | C14 | sing | 1.53Å | 1.49Å | |
| C7 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | C51 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | S3 | sing | 1.76Å | 1.77Å | |
| C9 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| N4 | S3 | sing | 1.66Å | 1.63Å | |
| N4 | C5 | sing | 1.35Å | 1.42Å | |
| C6 | C5 | sing | 1.48Å | 1.48Å | |
| C6 | C11 | sing | 1.40Å | 1.37Å | Aromatic |
| S3 | O1 | doub | 1.42Å | 1.47Å | |
| S3 | O2 | doub | 1.42Å | 1.48Å | |
| C10 | C11 | doub | 1.38Å | 1.36Å | Aromatic |
| C5 | O91 | doub | 1.22Å | 1.23Å | |
| C51 | H1 | sing | 1.08Å | 1.08Å | |
| C52 | H2 | sing | 1.08Å | 1.08Å | |
| C53 | H3 | sing | 1.08Å | 1.08Å | |
| C54 | H4 | sing | 1.08Å | 1.08Å | |
| C55 | H5 | sing | 1.08Å | 1.08Å | |
| N4 | H6 | sing | 0.97Å | 1.00Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| N99 | H19 | sing | 0.97Å | 1.00Å | |
| C18 | H20 | sing | 1.08Å | 1.08Å | |
| C19 | H21 | sing | 1.08Å | 1.08Å | |
| C21 | H22 | sing | 1.08Å | 1.08Å | |
| C22 | H23 | sing | 1.08Å | 1.08Å | |
| C25 | H24 | sing | 1.08Å | 1.08Å | |
| C26 | H25 | sing | 1.08Å | 1.08Å | |
| C27 | H26 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C26 | C25 | N24 | 119.4° | 119.2° |
| C25 | C26 | C27 | 119.4° | 118.6° |
| C26 | C25 | H24 | 120.3° | 120.4° |
| C25 | C26 | H25 | 120.3° | 120.7° |
| C25 | N24 | C23 | 120.8° | 120.7° |
| N24 | C25 | H24 | 120.3° | 120.4° |
| C26 | C27 | N28 | 119.8° | 119.2° |
| C27 | C26 | H25 | 120.3° | 120.7° |
| C26 | C27 | H26 | 120.1° | 120.4° |
| N24 | C23 | N28 | 120.3° | 121.6° |
| N24 | C23 | C20 | 119.1° | 119.2° |
| C27 | N28 | C23 | 120.3° | 120.7° |
| N28 | C27 | H26 | 120.1° | 120.4° |
| N28 | C23 | C20 | 120.6° | 119.2° |
| C23 | C20 | C19 | 118.2° | 120.0° |
| C23 | C20 | C21 | 121.5° | 120.0° |
| C20 | C19 | C18 | 120.3° | 120.0° |
| C19 | C20 | C21 | 120.2° | 120.1° |
| C20 | C19 | H21 | 119.8° | 120.0° |
| C19 | C18 | C17 | 120.2° | 120.0° |
| C19 | C18 | H20 | 119.9° | 120.0° |
| C18 | C19 | H21 | 119.9° | 120.0° |
| C20 | C21 | C22 | 119.5° | 120.0° |
| C20 | C21 | H22 | 120.2° | 120.0° |
| C18 | C17 | C22 | 119.6° | 120.0° |
| C18 | C17 | C16 | 118.3° | 120.0° |
| C17 | C18 | H20 | 119.9° | 120.0° |
| C21 | C22 | C17 | 120.2° | 120.0° |
| C22 | C21 | H22 | 120.2° | 120.0° |
| C21 | C22 | H23 | 119.9° | 120.0° |
| C22 | C17 | C16 | 122.1° | 120.0° |
| C17 | C22 | H23 | 119.9° | 120.0° |
| C17 | C16 | O99 | 119.8° | 120.0° |
| C17 | C16 | N99 | 118.6° | 120.0° |
| O99 | C16 | N99 | 121.6° | 120.0° |
| C16 | N99 | C15 | 122.2° | 120.0° |
| C16 | N99 | H19 | 118.9° | 120.0° |
| N99 | C15 | C8 | 118.5° | 109.5° |
| N99 | C15 | H17 | 107.2° | 109.4° |
| N99 | C15 | H18 | 107.1° | 109.5° |
| C15 | N99 | H19 | 118.9° | 120.0° |
| C15 | C8 | C7 | 120.9° | 120.0° |
| C15 | C8 | C9 | 120.9° | 120.0° |
| C8 | C15 | H17 | 107.2° | 109.5° |
| C8 | C15 | H18 | 107.2° | 109.4° |
| C53 | C54 | C55 | 120.5° | 120.0° |
| C54 | C53 | C52 | 119.2° | 120.0° |
| C54 | C53 | H3 | 120.4° | 120.0° |
| C53 | C54 | H4 | 119.7° | 120.0° |
| C54 | C55 | C4 | 120.7° | 120.0° |
| C55 | C54 | H4 | 119.8° | 120.0° |
| C54 | C55 | H5 | 119.6° | 120.0° |
| C53 | C52 | C51 | 120.3° | 120.0° |
| C53 | C52 | H2 | 119.9° | 120.0° |
| C52 | C53 | H3 | 120.4° | 120.0° |
| C55 | C4 | C51 | 118.5° | 120.0° |
| C55 | C4 | S3 | 120.1° | 120.0° |
| C4 | C55 | H5 | 119.7° | 120.0° |
| C52 | C51 | C4 | 120.7° | 120.0° |
| C52 | C51 | H1 | 119.6° | 120.0° |
| C51 | C52 | H2 | 119.8° | 120.0° |
| C7 | C8 | C9 | 118.2° | 120.1° |
| C8 | C7 | C6 | 120.1° | 119.9° |
| C8 | C7 | H7 | 120.0° | 120.0° |
| C8 | C9 | O3 | 120.6° | 119.9° |
| C8 | C9 | C10 | 119.7° | 120.2° |
| C9 | O3 | C12 | 118.5° | 117.0° |
| O3 | C9 | C10 | 119.6° | 119.9° |
| O3 | C12 | C13 | 119.9° | 109.5° |
| O3 | C12 | H10 | 106.8° | 109.5° |
| O3 | C12 | H11 | 106.8° | 109.4° |
| C12 | C13 | C14 | 118.5° | 109.5° |
| C13 | C12 | H10 | 106.8° | 109.5° |
| C13 | C12 | H11 | 106.8° | 109.5° |
| C12 | C13 | H12 | 107.2° | 109.5° |
| C12 | C13 | H13 | 107.2° | 109.5° |
| C14 | C13 | H12 | 107.2° | 109.5° |
| C14 | C13 | H13 | 107.2° | 109.5° |
| C13 | C14 | H14 | 109.5° | 109.4° |
| C13 | C14 | H15 | 109.5° | 109.5° |
| C13 | C14 | H16 | 109.5° | 109.5° |
| C7 | C6 | C5 | 120.0° | 120.1° |
| C7 | C6 | C11 | 120.1° | 119.8° |
| C6 | C7 | H7 | 119.9° | 120.1° |
| C51 | C4 | S3 | 121.3° | 120.0° |
| C4 | C51 | H1 | 119.6° | 120.0° |
| C4 | S3 | N4 | 106.9° | 107.2° |
| C4 | S3 | O1 | 108.5° | 106.4° |
| C4 | S3 | O2 | 110.9° | 106.4° |
| C9 | C10 | C11 | 120.8° | 120.1° |
| C9 | C10 | H8 | 119.6° | 120.0° |
| S3 | N4 | C5 | 125.2° | 120.0° |
| N4 | S3 | O1 | 110.9° | 106.4° |
| N4 | S3 | O2 | 109.3° | 106.4° |
| S3 | N4 | H6 | 117.4° | 120.0° |
| N4 | C5 | C6 | 116.6° | 120.0° |
| N4 | C5 | O91 | 122.6° | 120.0° |
| C5 | N4 | H6 | 117.4° | 120.0° |
| C5 | C6 | C11 | 119.8° | 120.1° |
| C6 | C5 | O91 | 120.8° | 120.0° |
| C6 | C11 | C10 | 121.2° | 119.9° |
| C6 | C11 | H9 | 119.4° | 120.1° |
| O1 | S3 | O2 | 110.3° | 123.2° |
| C11 | C10 | H8 | 119.6° | 120.0° |
| C10 | C11 | H9 | 119.4° | 120.0° |
| H10 | C12 | H11 | 109.5° | 109.5° |
| H12 | C13 | H13 | 109.5° | 109.5° |
| H14 | C14 | H15 | 109.4° | 109.5° |
| H14 | C14 | H16 | 109.5° | 109.4° |
| H15 | C14 | H16 | 109.5° | 109.5° |
| H17 | C15 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C26 | C25 | N24 | H24 | 180.0° | 180.0° |
| C25 | C26 | C27 | H25 | 180.0° | 180.0° |
| C26 | C25 | N24 | C23 | 0.0° | 0.1° |
| C25 | C26 | C27 | N28 | 0.1° | 0.1° |
| C25 | C26 | C27 | H26 | 179.8° | 180.0° |
| N24 | C25 | C26 | C27 | 0.3° | 0.0° |
| C25 | N24 | C23 | N28 | 0.7° | 0.0° |
| C25 | N24 | C23 | C20 | 179.3° | 179.8° |
| N24 | C25 | C26 | H25 | 179.7° | 180.0° |
| C26 | C27 | N28 | H26 | 180.0° | 179.9° |
| C26 | C27 | N28 | C23 | 0.8° | 0.1° |
| C27 | C26 | C25 | H24 | 179.7° | 180.0° |
| N24 | C23 | N28 | C27 | 1.1° | 0.0° |
| N24 | C23 | N28 | C20 | 178.6° | 179.7° |
| N24 | C23 | C20 | C19 | 15.7° | 0.3° |
| N24 | C23 | C20 | C21 | 164.6° | 179.7° |
| C23 | N24 | C25 | H24 | 180.0° | 180.0° |
| C27 | N28 | C23 | C20 | 179.7° | 179.7° |
| N28 | C27 | C26 | H25 | 179.9° | 180.0° |
| N28 | C23 | C20 | C19 | 162.9° | 180.0° |
| N28 | C23 | C20 | C21 | 16.7° | 0.0° |
| C23 | N28 | C27 | H26 | 179.2° | 180.0° |
| C23 | C20 | C19 | C21 | 179.6° | 180.0° |
| C23 | C20 | C19 | C18 | 179.5° | 179.9° |
| C23 | C20 | C21 | C22 | 179.3° | 180.0° |
| C23 | C20 | C19 | H21 | 0.4° | 0.0° |
| C23 | C20 | C21 | H22 | 0.7° | 0.0° |
| C20 | C19 | C18 | H21 | 180.0° | 179.9° |
| C20 | C19 | C18 | C17 | 0.3° | 0.1° |
| C19 | C20 | C21 | C22 | 0.3° | 0.0° |
| C20 | C19 | C18 | H20 | 179.7° | 180.0° |
| C19 | C20 | C21 | H22 | 179.7° | 180.0° |
| C18 | C19 | C20 | C21 | 0.1° | 0.0° |
| C19 | C18 | C17 | H20 | 180.0° | 180.0° |
| C19 | C18 | C17 | C22 | 0.5° | 0.0° |
| C19 | C18 | C17 | C16 | 179.3° | 179.7° |
| C20 | C21 | C22 | H22 | 180.0° | 180.0° |
| C20 | C21 | C22 | C17 | 0.1° | 0.0° |
| C21 | C20 | C19 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | H23 | 179.9° | 179.7° |
| C18 | C17 | C22 | C21 | 0.3° | 0.0° |
| C18 | C17 | C22 | C16 | 178.8° | 179.7° |
| C18 | C17 | C16 | O99 | 141.9° | 179.8° |
| C18 | C17 | C16 | N99 | 36.4° | 0.3° |
| C17 | C18 | C19 | H21 | 179.7° | 180.0° |
| C18 | C17 | C22 | H23 | 179.7° | 179.7° |
| C21 | C22 | C17 | H23 | 180.0° | 179.7° |
| C21 | C22 | C17 | C16 | 179.0° | 179.7° |
| C22 | C17 | C16 | O99 | 36.9° | 0.0° |
| C22 | C17 | C16 | N99 | 144.9° | 180.0° |
| C22 | C17 | C18 | H20 | 179.5° | 180.0° |
| C17 | C22 | C21 | H22 | 179.9° | 180.0° |
| C17 | C16 | O99 | N99 | 178.2° | 180.0° |
| C17 | C16 | N99 | C15 | 179.5° | 180.0° |
| C17 | C16 | N99 | H19 | 0.5° | 0.0° |
| C16 | C17 | C18 | H20 | 0.7° | 0.3° |
| C16 | C17 | C22 | H23 | 1.0° | 0.0° |
| O99 | C16 | N99 | C15 | 1.3° | 0.0° |
| O99 | C16 | N99 | H19 | 178.7° | 180.0° |
| C16 | N99 | C15 | H19 | 180.0° | 180.0° |
| C16 | N99 | C15 | C8 | 115.4° | 180.0° |
| C16 | N99 | C15 | H17 | 5.9° | 60.0° |
| C16 | N99 | C15 | H18 | 123.3° | 60.0° |
| N99 | C15 | C8 | H17 | 121.3° | 120.0° |
| N99 | C15 | C8 | H18 | 121.2° | 120.0° |
| N99 | C15 | C8 | C7 | 58.0° | 99.9° |
| N99 | C15 | C8 | C9 | 121.6° | 79.9° |
| N99 | C15 | H17 | H18 | 115.9° | 120.0° |
| C15 | C8 | C7 | C9 | 179.6° | 179.9° |
| C15 | C8 | C9 | O3 | 0.5° | 0.1° |
| C15 | C8 | C7 | C6 | 179.7° | 179.9° |
| C15 | C8 | C9 | C10 | 179.8° | 179.9° |
| C15 | C8 | C7 | H7 | 0.3° | 0.1° |
| C8 | C15 | H17 | H18 | 116.0° | 119.9° |
| C8 | C15 | N99 | H19 | 64.6° | 0.0° |
| C53 | C54 | C55 | H4 | 180.0° | 179.8° |
| C54 | C53 | C52 | H3 | 180.0° | 179.9° |
| C53 | C54 | C55 | C4 | 0.2° | 0.5° |
| C54 | C53 | C52 | C51 | 0.3° | 0.0° |
| C54 | C53 | C52 | H2 | 179.7° | 180.0° |
| C53 | C54 | C55 | H5 | 179.8° | 180.0° |
| C55 | C54 | C53 | C52 | 0.1° | 0.2° |
| C54 | C55 | C4 | H5 | 180.0° | 179.4° |
| C54 | C55 | C4 | C51 | 0.2° | 0.6° |
| C54 | C55 | C4 | S3 | 180.0° | 179.7° |
| C55 | C54 | C53 | H3 | 179.8° | 179.7° |
| C53 | C52 | C51 | H2 | 180.0° | 180.0° |
| C53 | C52 | C51 | C4 | 0.6° | 0.0° |
| C53 | C52 | C51 | H1 | 179.4° | 180.0° |
| C52 | C53 | C54 | H4 | 179.9° | 180.0° |
| C55 | C4 | C51 | C52 | 0.6° | 0.3° |
| C55 | C4 | C51 | S3 | 179.8° | 179.8° |
| C55 | C4 | S3 | N4 | 71.2° | 90.3° |
| C55 | C4 | S3 | O1 | 48.4° | 23.3° |
| C55 | C4 | S3 | O2 | 169.8° | 156.2° |
| C55 | C4 | C51 | H1 | 179.5° | 179.7° |
| C4 | C55 | C54 | H4 | 179.8° | 179.7° |
| C52 | C51 | C4 | H1 | 180.0° | 180.0° |
| C52 | C51 | C4 | S3 | 179.6° | 179.9° |
| C51 | C52 | C53 | H3 | 179.8° | 180.0° |
| C7 | C8 | C9 | O3 | 179.9° | 180.0° |
| C8 | C7 | C6 | H7 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.2° | 0.1° |
| C8 | C7 | C6 | C5 | 179.7° | 179.9° |
| C8 | C7 | C6 | C11 | 0.1° | 0.2° |
| C7 | C8 | C15 | H17 | 179.3° | 20.0° |
| C7 | C8 | C15 | H18 | 63.3° | 140.0° |
| C8 | C9 | O3 | C10 | 179.7° | 180.0° |
| C8 | C9 | O3 | C12 | 165.7° | 179.9° |
| C9 | C8 | C7 | C6 | 0.1° | 0.1° |
| C8 | C9 | C10 | C11 | 0.2° | 0.2° |
| C9 | C8 | C7 | H7 | 179.9° | 179.9° |
| C8 | C9 | C10 | H8 | 179.8° | 180.0° |
| C9 | C8 | C15 | H17 | 0.3° | 160.1° |
| C9 | C8 | C15 | H18 | 117.1° | 40.1° |
| C9 | O3 | C12 | C13 | 161.7° | 180.0° |
| O3 | C9 | C10 | C11 | 179.9° | 179.7° |
| O3 | C9 | C10 | H8 | 0.1° | 0.0° |
| C9 | O3 | C12 | H10 | 40.2° | 60.0° |
| C9 | O3 | C12 | H11 | 76.9° | 60.0° |
| O3 | C12 | C13 | H10 | 121.5° | 120.0° |
| O3 | C12 | C13 | H11 | 121.5° | 119.9° |
| O3 | C12 | C13 | C14 | 159.3° | 180.0° |
| C12 | O3 | C9 | C10 | 14.0° | 0.0° |
| O3 | C12 | H10 | H11 | 115.3° | 120.0° |
| O3 | C12 | C13 | H12 | 38.0° | 60.0° |
| O3 | C12 | C13 | H13 | 79.4° | 60.0° |
| C12 | C13 | C14 | H12 | 121.3° | 120.0° |
| C12 | C13 | C14 | H13 | 121.3° | 120.0° |
| C13 | C12 | H10 | H11 | 115.3° | 120.0° |
| C12 | C13 | H12 | H13 | 115.9° | 120.0° |
| C12 | C13 | C14 | H14 | 180.0° | 180.0° |
| C12 | C13 | C14 | H15 | 60.0° | 60.0° |
| C12 | C13 | C14 | H16 | 60.0° | 60.0° |
| C14 | C13 | C12 | H10 | 79.3° | 60.0° |
| C14 | C13 | C12 | H11 | 37.8° | 60.0° |
| C14 | C13 | H12 | H13 | 115.9° | 120.0° |
| C13 | C14 | H14 | H15 | 120.0° | 120.0° |
| C13 | C14 | H14 | H16 | 120.0° | 120.0° |
| C13 | C14 | H15 | H16 | 120.0° | 120.0° |
| C7 | C6 | C5 | N4 | 7.0° | 179.8° |
| C7 | C6 | C5 | C11 | 179.7° | 179.7° |
| C7 | C6 | C11 | C10 | 0.1° | 0.5° |
| C7 | C6 | C5 | O91 | 173.4° | 0.3° |
| C7 | C6 | C11 | H9 | 179.9° | 179.7° |
| C51 | C4 | S3 | N4 | 108.6° | 90.0° |
| C51 | C4 | S3 | O1 | 131.8° | 156.5° |
| C51 | C4 | S3 | O2 | 10.4° | 23.5° |
| C4 | C51 | C52 | H2 | 179.4° | 180.0° |
| C51 | C4 | C55 | H5 | 179.8° | 180.0° |
| C4 | S3 | N4 | O1 | 118.1° | 113.5° |
| C4 | S3 | N4 | O2 | 120.0° | 113.5° |
| C4 | S3 | N4 | C5 | 175.4° | 65.1° |
| C4 | S3 | O1 | O2 | 121.7° | 122.9° |
| S3 | C4 | C51 | H1 | 0.4° | 0.0° |
| S3 | C4 | C55 | H5 | 0.0° | 0.3° |
| C4 | S3 | N4 | H6 | 4.7° | 115.0° |
| C9 | C10 | C11 | C6 | 0.0° | 0.5° |
| C9 | C10 | C11 | H8 | 180.0° | 179.7° |
| C9 | C10 | C11 | H9 | 180.0° | 179.7° |
| S3 | N4 | C5 | H6 | 180.0° | 179.9° |
| S3 | N4 | C5 | C6 | 179.8° | 180.0° |
| N4 | S3 | O1 | O2 | 121.2° | 123.0° |
| S3 | N4 | C5 | O91 | 0.6° | 0.1° |
| N4 | C5 | C6 | O91 | 179.6° | 179.9° |
| N4 | C5 | C6 | C11 | 173.4° | 0.1° |
| C5 | N4 | S3 | O1 | 66.5° | 48.4° |
| C5 | N4 | S3 | O2 | 55.3° | 178.6° |
| C5 | C6 | C11 | C10 | 179.8° | 179.8° |
| C6 | C5 | N4 | H6 | 0.2° | 0.1° |
| C5 | C6 | C7 | H7 | 0.3° | 0.1° |
| C5 | C6 | C11 | H9 | 0.2° | 0.0° |
| C6 | C11 | C10 | H9 | 180.0° | 179.8° |
| C11 | C6 | C5 | O91 | 6.3° | 180.0° |
| C11 | C6 | C7 | H7 | 179.9° | 179.8° |
| C6 | C11 | C10 | H8 | 180.0° | 179.8° |
| O1 | S3 | N4 | H6 | 113.5° | 131.5° |
| O2 | S3 | N4 | H6 | 124.7° | 1.5° |
| O91 | C5 | N4 | H6 | 179.4° | 180.0° |
| H1 | C51 | C52 | H2 | 0.6° | 0.0° |
| H2 | C52 | C53 | H3 | 0.2° | 0.0° |
| H3 | C53 | C54 | H4 | 0.1° | 0.1° |
| H4 | C54 | C55 | H5 | 0.2° | 0.2° |
| H8 | C10 | C11 | H9 | 0.0° | 0.0° |
| H10 | C12 | C13 | H12 | 159.4° | 180.0° |
| H10 | C12 | C13 | H13 | 42.0° | 60.0° |
| H11 | C12 | C13 | H12 | 83.5° | 60.0° |
| H11 | C12 | C13 | H13 | 159.1° | 180.0° |
| H12 | C13 | C14 | H14 | 58.7° | 60.0° |
| H12 | C13 | C14 | H15 | 178.7° | 180.0° |
| H12 | C13 | C14 | H16 | 61.3° | 60.0° |
| H13 | C13 | C14 | H14 | 58.7° | 60.0° |
| H13 | C13 | C14 | H15 | 61.3° | 60.0° |
| H13 | C13 | C14 | H16 | 178.7° | NaN° |
| H14 | C14 | H15 | H16 | 120.0° | 120.0° |
| H17 | C15 | N99 | H19 | 174.1° | 120.0° |
| H18 | C15 | N99 | H19 | 56.7° | 120.0° |
| H20 | C18 | C19 | H21 | 0.3° | 0.0° |
| H22 | C21 | C22 | H23 | 0.1° | 0.3° |
| H24 | C25 | C26 | H25 | 0.3° | 0.0° |
| H25 | C26 | C27 | H26 | 0.2° | 0.0° |
