S44
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O33 | C1 | sing | 1.34Å | 1.33Å | |
| O34 | C1 | doub | 1.21Å | 1.23Å | |
| C1 | C2 | sing | 1.51Å | 1.39Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | C5 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C6 | C7 | doub | 1.38Å | 1.44Å | Aromatic |
| C6 | C11 | sing | 1.38Å | 1.45Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.45Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.46Å | Aromatic |
| C8 | C12 | sing | 1.51Å | 1.46Å | |
| C9 | C10 | sing | 1.39Å | 1.46Å | Aromatic |
| C9 | O37 | sing | 1.36Å | 1.40Å | |
| C10 | C11 | doub | 1.38Å | 1.43Å | Aromatic |
| O37 | C30 | sing | 1.43Å | 1.43Å | |
| C30 | C31 | sing | 1.53Å | 1.51Å | |
| C31 | C32 | sing | 1.53Å | 1.51Å | |
| C12 | N35 | sing | 1.47Å | 1.45Å | |
| N35 | C13 | sing | 1.35Å | 1.38Å | |
| C13 | O36 | doub | 1.21Å | 1.24Å | |
| C13 | C14 | sing | 1.48Å | 1.39Å | |
| C14 | C15 | doub | 1.40Å | 1.44Å | Aromatic |
| C14 | C19 | sing | 1.40Å | 1.45Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.43Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.45Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.47Å | Aromatic |
| C17 | C20 | sing | 1.51Å | 1.53Å | |
| C18 | C19 | doub | 1.38Å | 1.45Å | Aromatic |
| C20 | C21 | sing | 1.53Å | 1.55Å | |
| C20 | C25 | sing | 1.53Å | 1.55Å | |
| C20 | C26 | sing | 1.53Å | 1.56Å | |
| C21 | C22 | sing | 1.53Å | 1.55Å | |
| C22 | C23 | sing | 1.53Å | 1.55Å | |
| C22 | C29 | sing | 1.53Å | 1.55Å | |
| C23 | C24 | sing | 1.53Å | 1.55Å | |
| C24 | C25 | sing | 1.53Å | 1.55Å | |
| C24 | C28 | sing | 1.53Å | 1.55Å | |
| C26 | C27 | sing | 1.53Å | 1.54Å | |
| C27 | C28 | sing | 1.53Å | 1.55Å | |
| C27 | C29 | sing | 1.53Å | 1.54Å | |
| O33 | HO33 | sing | 0.97Å | 0.95Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C4 | H4B | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C30 | H30 | sing | 1.09Å | 1.10Å | |
| C30 | H30A | sing | 1.09Å | 1.10Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| C31 | H31A | sing | 1.09Å | 1.10Å | |
| C32 | H32 | sing | 1.09Å | 1.10Å | |
| C32 | H32A | sing | 1.09Å | 1.10Å | |
| C32 | H32B | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| N35 | HN35 | sing | 0.97Å | 1.00Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| C24 | H24 | 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 | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C28 | H28 | sing | 1.09Å | 1.10Å | |
| C28 | H28A | sing | 1.09Å | 1.10Å | |
| C29 | H29 | sing | 1.09Å | 1.10Å | |
| C29 | H29A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O33 | C1 | O34 | 121.7° | 120.0° |
| O33 | C1 | C2 | 111.2° | 120.0° |
| C1 | O33 | HO33 | 109.5° | 116.9° |
| O34 | C1 | C2 | 127.1° | 120.0° |
| C1 | C2 | C3 | 110.5° | 109.5° |
| C1 | C2 | C5 | 108.0° | 109.5° |
| C1 | C2 | H2 | 110.5° | 109.5° |
| C3 | C2 | C5 | 111.5° | 109.5° |
| C2 | C3 | C4 | 111.6° | 109.5° |
| C3 | C2 | H2 | 106.9° | 109.4° |
| C2 | C3 | H3 | 108.7° | 109.4° |
| C2 | C3 | H3A | 108.3° | 109.5° |
| C2 | C5 | C6 | 112.9° | 109.5° |
| C5 | C2 | H2 | 109.4° | 109.5° |
| C2 | C5 | H5 | 108.4° | 109.5° |
| C2 | C5 | H5A | 107.6° | 109.5° |
| C4 | C3 | H3 | 108.8° | 109.5° |
| C4 | C3 | H3A | 108.3° | 109.5° |
| C3 | C4 | H4 | 109.5° | 109.5° |
| C3 | C4 | H4A | 109.5° | 109.5° |
| C3 | C4 | H4B | 109.4° | 109.5° |
| C5 | C6 | C7 | 120.9° | 120.0° |
| C5 | C6 | C11 | 119.4° | 120.0° |
| C6 | C5 | H5 | 108.3° | 109.5° |
| C6 | C5 | H5A | 107.6° | 109.5° |
| C7 | C6 | C11 | 119.6° | 120.1° |
| C6 | C7 | C8 | 120.7° | 120.1° |
| C6 | C7 | H7 | 119.6° | 120.0° |
| C6 | C11 | C10 | 120.3° | 120.1° |
| C6 | C11 | H11 | 119.8° | 119.9° |
| C7 | C8 | C9 | 119.7° | 119.9° |
| C7 | C8 | C12 | 119.2° | 120.0° |
| C8 | C7 | H7 | 119.6° | 120.0° |
| C9 | C8 | C12 | 121.1° | 120.0° |
| C8 | C9 | C10 | 119.0° | 119.9° |
| C8 | C9 | O37 | 120.2° | 120.1° |
| C8 | C12 | N35 | 113.2° | 109.5° |
| C8 | C12 | H12 | 108.2° | 109.5° |
| C8 | C12 | H12A | 107.4° | 109.4° |
| C10 | C9 | O37 | 120.8° | 120.1° |
| C9 | C10 | C11 | 120.5° | 119.9° |
| C9 | C10 | H10 | 119.8° | 120.0° |
| C9 | O37 | C30 | 111.9° | 117.0° |
| C11 | C10 | H10 | 119.7° | 120.0° |
| C10 | C11 | H11 | 119.8° | 120.0° |
| O37 | C30 | C31 | 109.6° | 109.5° |
| O37 | C30 | H30 | 109.5° | 109.5° |
| O37 | C30 | H30A | 109.4° | 109.4° |
| C30 | C31 | C32 | 108.7° | 109.5° |
| C31 | C30 | H30 | 109.4° | 109.5° |
| C31 | C30 | H30A | 109.4° | 109.5° |
| C30 | C31 | H31 | 109.7° | 109.5° |
| C30 | C31 | H31A | 109.9° | 109.5° |
| C32 | C31 | H31 | 109.7° | 109.5° |
| C32 | C31 | H31A | 109.9° | 109.5° |
| C31 | C32 | H32 | 109.5° | 109.4° |
| C31 | C32 | H32A | 109.5° | 109.5° |
| C31 | C32 | H32B | 109.5° | 109.5° |
| C12 | N35 | C13 | 116.5° | 120.0° |
| N35 | C12 | H12 | 108.2° | 109.5° |
| N35 | C12 | H12A | 107.4° | 109.5° |
| C12 | N35 | HN35 | 121.8° | 120.0° |
| N35 | C13 | O36 | 122.9° | 120.0° |
| N35 | C13 | C14 | 115.9° | 120.0° |
| C13 | N35 | HN35 | 121.7° | 120.0° |
| O36 | C13 | C14 | 121.2° | 120.0° |
| C13 | C14 | C15 | 118.7° | 120.1° |
| C13 | C14 | C19 | 122.0° | 120.1° |
| C15 | C14 | C19 | 119.4° | 119.7° |
| C14 | C15 | C16 | 121.2° | 119.8° |
| C14 | C15 | H15 | 119.4° | 120.1° |
| C14 | C19 | C18 | 119.9° | 119.8° |
| C14 | C19 | H19 | 120.0° | 120.1° |
| C15 | C16 | C17 | 120.6° | 120.2° |
| C16 | C15 | H15 | 119.4° | 120.1° |
| C15 | C16 | H16 | 119.7° | 119.9° |
| C16 | C17 | C18 | 118.4° | 120.3° |
| C16 | C17 | C20 | 120.4° | 119.8° |
| C17 | C16 | H16 | 119.7° | 120.0° |
| C18 | C17 | C20 | 121.2° | 119.9° |
| C17 | C18 | C19 | 120.5° | 120.2° |
| C17 | C18 | H18 | 119.7° | 119.9° |
| C17 | C20 | C21 | 108.7° | 109.5° |
| C17 | C20 | C25 | 111.2° | 109.5° |
| C17 | C20 | C26 | 111.0° | 109.4° |
| C19 | C18 | H18 | 119.7° | 119.9° |
| C18 | C19 | H19 | 120.1° | 120.1° |
| C21 | C20 | C25 | 108.7° | 109.5° |
| C21 | C20 | C26 | 107.3° | 109.5° |
| C20 | C21 | C22 | 110.4° | 109.5° |
| C20 | C21 | H21 | 109.2° | 109.4° |
| C20 | C21 | H21A | 108.9° | 109.4° |
| C25 | C20 | C26 | 109.8° | 109.5° |
| C20 | C25 | C24 | 110.0° | 109.4° |
| C20 | C25 | H25 | 109.3° | 109.5° |
| C20 | C25 | H25A | 109.2° | 109.4° |
| C20 | C26 | C27 | 110.6° | 109.5° |
| C20 | C26 | H26 | 109.1° | 109.5° |
| C20 | C26 | H26A | 108.8° | 109.4° |
| C21 | C22 | C23 | 109.4° | 109.5° |
| C21 | C22 | C29 | 109.2° | 109.5° |
| C22 | C21 | H21 | 109.1° | 109.5° |
| C22 | C21 | H21A | 109.0° | 109.5° |
| C21 | C22 | H22 | 109.8° | 109.4° |
| C23 | C22 | C29 | 109.8° | 109.5° |
| C22 | C23 | C24 | 109.7° | 109.5° |
| C23 | C22 | H22 | 109.2° | 109.5° |
| C22 | C23 | H23 | 109.4° | 109.5° |
| C22 | C23 | H23A | 109.4° | 109.5° |
| C22 | C29 | C27 | 109.4° | 109.5° |
| C29 | C22 | H22 | 109.4° | 109.5° |
| C22 | C29 | H29 | 109.5° | 109.4° |
| C22 | C29 | H29A | 109.5° | 109.5° |
| C23 | C24 | C25 | 109.3° | 109.5° |
| C23 | C24 | C28 | 109.0° | 109.5° |
| C24 | C23 | H23 | 109.4° | 109.4° |
| C24 | C23 | H23A | 109.3° | 109.5° |
| C23 | C24 | H24 | 110.0° | 109.5° |
| C25 | C24 | C28 | 109.8° | 109.5° |
| C25 | C24 | H24 | 109.2° | 109.4° |
| C24 | C25 | H25 | 109.3° | 109.5° |
| C24 | C25 | H25A | 109.2° | 109.5° |
| C24 | C28 | C27 | 109.6° | 109.4° |
| C28 | C24 | H24 | 109.5° | 109.5° |
| C24 | C28 | H28 | 109.4° | 109.4° |
| C24 | C28 | H28A | 109.4° | 109.5° |
| C26 | C27 | C28 | 109.7° | 109.5° |
| C26 | C27 | C29 | 108.6° | 109.5° |
| C27 | C26 | H26 | 109.1° | 109.5° |
| C27 | C26 | H26A | 108.8° | 109.5° |
| C26 | C27 | H27 | 110.1° | 109.5° |
| C28 | C27 | C29 | 110.0° | 109.4° |
| C28 | C27 | H27 | 108.7° | 109.5° |
| C27 | C28 | H28 | 109.4° | 109.5° |
| C27 | C28 | H28A | 109.4° | 109.5° |
| C29 | C27 | H27 | 109.8° | 109.4° |
| C27 | C29 | H29 | 109.5° | 109.5° |
| C27 | C29 | H29A | 109.5° | 109.5° |
| H3 | C3 | H3A | 111.2° | 109.5° |
| H4 | C4 | H4A | 109.4° | 109.4° |
| H4 | C4 | H4B | 109.5° | 109.5° |
| H4A | C4 | H4B | 109.5° | 109.5° |
| H5 | C5 | H5A | 112.2° | 109.5° |
| H30 | C30 | H30A | 109.5° | 109.5° |
| H31 | C31 | H31A | 108.9° | 109.4° |
| H32 | C32 | H32A | 109.5° | 109.5° |
| H32 | C32 | H32B | 109.4° | 109.5° |
| H32A | C32 | H32B | 109.5° | 109.5° |
| H12 | C12 | H12A | 112.5° | 109.5° |
| H21 | C21 | H21A | 110.2° | 109.5° |
| H23 | C23 | H23A | 109.7° | 109.5° |
| H25 | C25 | H25A | 109.9° | 109.5° |
| H26 | C26 | H26A | 110.4° | 109.5° |
| H28 | C28 | H28A | 109.6° | 109.5° |
| H29 | C29 | H29A | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O33 | C1 | O34 | C2 | 179.9° | 180.0° |
| O33 | C1 | C2 | C3 | 134.7° | 60.0° |
| O33 | C1 | C2 | C5 | 103.1° | 180.0° |
| O33 | C1 | C2 | H2 | 16.6° | 60.0° |
| O34 | C1 | C2 | C3 | 45.4° | 120.0° |
| O34 | C1 | C2 | C5 | 76.8° | 0.0° |
| O34 | C1 | O33 | HO33 | 0.0° | 0.0° |
| O34 | C1 | C2 | H2 | 163.5° | 120.0° |
| C1 | C2 | C3 | C5 | 120.2° | 120.0° |
| C1 | C2 | C3 | H2 | 120.3° | 120.0° |
| C1 | C2 | C5 | H2 | 120.3° | 120.0° |
| C1 | C2 | C3 | C4 | 61.1° | 174.1° |
| C1 | C2 | C5 | C6 | 176.9° | 67.3° |
| C2 | C1 | O33 | HO33 | 179.9° | 180.0° |
| C1 | C2 | C3 | H3 | 58.9° | 54.1° |
| C1 | C2 | C3 | H3A | 179.8° | 65.9° |
| C1 | C2 | C5 | H5 | 63.2° | 172.7° |
| C1 | C2 | C5 | H5A | 58.3° | 52.7° |
| C3 | C2 | C5 | H2 | 118.1° | 120.0° |
| C2 | C3 | C4 | H3 | 120.0° | 120.0° |
| C2 | C3 | C4 | H3A | 119.1° | 120.0° |
| C3 | C2 | C5 | C6 | 61.6° | 172.7° |
| C2 | C3 | H3 | H3A | 119.1° | 120.0° |
| C2 | C3 | C4 | H4 | 133.7° | 175.8° |
| C2 | C3 | C4 | H4A | 13.7° | 55.9° |
| C2 | C3 | C4 | H4B | 106.3° | 64.1° |
| C3 | C2 | C5 | H5 | 58.4° | 52.7° |
| C3 | C2 | C5 | H5A | 179.9° | 67.3° |
| C5 | C2 | C3 | C4 | 178.7° | 65.9° |
| C2 | C5 | C6 | H5 | 120.0° | 120.0° |
| C2 | C5 | C6 | H5A | 118.5° | 120.0° |
| C2 | C5 | C6 | C7 | 76.6° | 82.2° |
| C2 | C5 | C6 | C11 | 103.6° | 98.0° |
| C5 | C2 | C3 | H3 | 61.2° | 174.1° |
| C5 | C2 | C3 | H3A | 59.7° | 54.1° |
| C2 | C5 | H5 | H5A | 118.6° | 120.0° |
| C4 | C3 | C2 | H2 | 59.2° | 54.1° |
| C4 | C3 | H3 | H3A | 119.1° | 120.0° |
| C3 | C4 | H4 | H4A | 120.0° | 120.0° |
| C3 | C4 | H4 | H4B | 120.0° | 120.0° |
| C3 | C4 | H4A | H4B | 120.0° | 120.0° |
| C5 | C6 | C7 | C11 | 179.8° | 179.7° |
| C5 | C6 | C7 | C8 | 179.8° | 180.0° |
| C5 | C6 | C11 | C10 | 180.0° | 179.7° |
| C6 | C5 | C2 | H2 | 56.5° | 52.7° |
| C6 | C5 | H5 | H5A | 118.6° | 120.0° |
| C5 | C6 | C7 | H7 | 0.2° | 0.0° |
| C5 | C6 | C11 | H11 | 0.0° | 0.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.1° | 0.0° |
| C6 | C7 | C8 | C12 | 179.5° | 180.0° |
| C7 | C6 | C11 | C10 | 0.2° | 0.5° |
| C7 | C6 | C5 | H5 | 163.4° | 37.8° |
| C7 | C6 | C5 | H5A | 42.0° | 157.7° |
| C7 | C6 | C11 | H11 | 179.8° | 179.7° |
| C11 | C6 | C7 | C8 | 0.0° | 0.3° |
| C6 | C11 | C10 | C9 | 0.2° | 0.5° |
| C6 | C11 | C10 | H11 | 180.0° | 179.8° |
| C11 | C6 | C5 | H5 | 16.4° | 142.0° |
| C11 | C6 | C5 | H5A | 137.9° | 22.0° |
| C11 | C6 | C7 | H7 | 180.0° | 179.7° |
| C6 | C11 | C10 | H10 | 179.7° | 179.7° |
| C7 | C8 | C9 | C12 | 179.6° | 179.9° |
| C7 | C8 | C9 | C10 | 0.1° | 0.1° |
| C7 | C8 | C9 | O37 | 180.0° | 180.0° |
| C7 | C8 | C12 | N35 | 113.2° | 100.0° |
| C7 | C8 | C12 | H12 | 126.8° | 20.0° |
| C7 | C8 | C12 | H12A | 5.1° | 140.0° |
| C8 | C9 | C10 | O37 | 179.9° | 180.0° |
| C8 | C9 | C10 | C11 | 0.1° | 0.2° |
| C8 | C9 | O37 | C30 | 130.6° | 180.0° |
| C9 | C8 | C12 | N35 | 67.2° | 79.9° |
| C9 | C8 | C7 | H7 | 179.9° | 180.0° |
| C8 | C9 | C10 | H10 | 179.9° | 180.0° |
| C9 | C8 | C12 | H12 | 52.8° | 160.1° |
| C9 | C8 | C12 | H12A | 174.5° | 40.0° |
| C12 | C8 | C9 | C10 | 179.5° | 180.0° |
| C12 | C8 | C9 | O37 | 0.4° | 0.0° |
| C8 | C12 | N35 | H12 | 120.0° | 120.0° |
| C8 | C12 | N35 | H12A | 118.4° | 120.0° |
| C8 | C12 | N35 | C13 | 175.0° | 180.0° |
| C12 | C8 | C7 | H7 | 0.5° | 0.0° |
| C8 | C12 | H12 | H12A | 118.5° | 120.0° |
| C8 | C12 | N35 | HN35 | 5.0° | 0.0° |
| C9 | C10 | C11 | H10 | 180.0° | 179.8° |
| C10 | C9 | O37 | C30 | 49.3° | 0.0° |
| C9 | C10 | C11 | H11 | 179.8° | 179.7° |
| O37 | C9 | C10 | C11 | 179.8° | 179.8° |
| C9 | O37 | C30 | C31 | 117.5° | 180.0° |
| O37 | C9 | C10 | H10 | 0.2° | 0.0° |
| C9 | O37 | C30 | H30 | 2.5° | 60.0° |
| C9 | O37 | C30 | H30A | 122.6° | 60.0° |
| O37 | C30 | C31 | H30 | 120.0° | 120.0° |
| O37 | C30 | C31 | H30A | 120.0° | 120.0° |
| O37 | C30 | C31 | C32 | 177.5° | 180.0° |
| O37 | C30 | H30 | H30A | 120.0° | 120.0° |
| O37 | C30 | C31 | H31 | 62.5° | 60.0° |
| O37 | C30 | C31 | H31A | 57.2° | 60.0° |
| C30 | C31 | C32 | H31 | 120.0° | 120.0° |
| C30 | C31 | C32 | H31A | 120.3° | 120.0° |
| C31 | C30 | H30 | H30A | 119.9° | 120.0° |
| C30 | C31 | H31 | H31A | 120.3° | 120.0° |
| C30 | C31 | C32 | H32 | 149.1° | 180.0° |
| C30 | C31 | C32 | H32A | 90.9° | 60.0° |
| C30 | C31 | C32 | H32B | 29.2° | 60.0° |
| C32 | C31 | C30 | H30 | 57.5° | 60.0° |
| C32 | C31 | C30 | H30A | 62.6° | 60.0° |
| C32 | C31 | H31 | H31A | 120.3° | 120.0° |
| C31 | C32 | H32 | H32A | 120.0° | 120.0° |
| C31 | C32 | H32 | H32B | 120.0° | 120.0° |
| C31 | C32 | H32A | H32B | 120.0° | 120.0° |
| C12 | N35 | C13 | HN35 | 180.0° | 179.9° |
| C12 | N35 | C13 | O36 | 0.1° | 0.1° |
| C12 | N35 | C13 | C14 | 179.3° | 180.0° |
| N35 | C12 | H12 | H12A | 118.4° | 120.0° |
| N35 | C13 | O36 | C14 | 179.2° | 180.0° |
| N35 | C13 | C14 | C15 | 140.4° | 180.0° |
| N35 | C13 | C14 | C19 | 40.9° | 0.3° |
| C13 | N35 | C12 | H12 | 65.0° | 60.0° |
| C13 | N35 | C12 | H12A | 56.6° | 60.1° |
| O36 | C13 | C14 | C15 | 40.3° | 0.0° |
| O36 | C13 | C14 | C19 | 138.4° | 179.7° |
| O36 | C13 | N35 | HN35 | 179.9° | 180.0° |
| C13 | C14 | C15 | C19 | 178.8° | 179.7° |
| C13 | C14 | C15 | C16 | 178.5° | 180.0° |
| C13 | C14 | C19 | C18 | 178.4° | 179.7° |
| C14 | C13 | N35 | HN35 | 0.7° | 0.0° |
| C13 | C14 | C15 | H15 | 1.6° | 0.1° |
| C13 | C14 | C19 | H19 | 1.6° | 0.0° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.1° | 0.0° |
| C15 | C14 | C19 | C18 | 0.3° | 0.6° |
| C14 | C15 | C16 | H16 | 179.9° | 180.0° |
| C15 | C14 | C19 | H19 | 179.7° | 179.7° |
| C19 | C14 | C15 | C16 | 0.3° | 0.3° |
| C14 | C19 | C18 | C17 | 0.0° | 0.5° |
| C14 | C19 | C18 | H19 | 180.0° | 179.7° |
| C19 | C14 | C15 | H15 | 179.7° | 179.8° |
| C14 | C19 | C18 | H18 | 180.0° | 179.7° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.5° | 0.1° |
| C15 | C16 | C17 | C20 | 178.8° | 180.0° |
| C16 | C17 | C18 | C20 | 179.2° | 179.9° |
| C16 | C17 | C18 | C19 | 0.4° | 0.2° |
| C16 | C17 | C20 | C21 | 116.5° | 180.0° |
| C16 | C17 | C20 | C25 | 123.9° | 59.9° |
| C16 | C17 | C20 | C26 | 1.3° | 60.0° |
| C17 | C16 | C15 | H15 | 179.9° | 179.9° |
| C16 | C17 | C18 | H18 | 179.6° | 180.0° |
| C17 | C18 | C19 | H18 | 180.0° | 179.8° |
| C18 | C17 | C20 | C21 | 62.7° | 0.0° |
| C18 | C17 | C20 | C25 | 56.9° | 120.0° |
| C18 | C17 | C20 | C26 | 179.5° | 120.0° |
| C18 | C17 | C16 | H16 | 179.5° | 180.0° |
| C17 | C18 | C19 | H19 | 180.0° | 179.8° |
| C20 | C17 | C18 | C19 | 178.8° | 179.7° |
| C17 | C20 | C21 | C25 | 121.2° | 120.0° |
| C17 | C20 | C21 | C26 | 120.1° | 120.0° |
| C17 | C20 | C25 | C26 | 123.2° | 120.0° |
| C17 | C20 | C21 | C22 | 179.6° | 180.0° |
| C17 | C20 | C25 | C24 | 179.1° | 180.0° |
| C17 | C20 | C26 | C27 | 179.0° | 180.0° |
| C20 | C17 | C16 | H16 | 1.2° | 0.0° |
| C20 | C17 | C18 | H18 | 1.2° | 0.0° |
| C17 | C20 | C21 | H21 | 60.4° | 60.0° |
| C17 | C20 | C21 | H21A | 60.0° | 60.0° |
| C17 | C20 | C25 | H25 | 60.9° | 60.0° |
| C17 | C20 | C25 | H25A | 59.3° | 60.1° |
| C17 | C20 | C26 | H26 | 59.0° | 60.0° |
| C17 | C20 | C26 | H26A | 61.5° | 60.0° |
| C21 | C20 | C25 | C26 | 117.1° | 120.0° |
| C20 | C21 | C22 | H21 | 120.0° | 120.0° |
| C20 | C21 | C22 | H21A | 119.6° | 120.0° |
| C20 | C21 | C22 | C23 | 59.6° | 60.0° |
| C20 | C21 | C22 | C29 | 60.6° | 60.0° |
| C21 | C20 | C25 | C24 | 59.5° | 60.0° |
| C21 | C20 | C26 | C27 | 60.3° | 60.0° |
| C20 | C21 | H21 | H21A | 119.6° | 119.9° |
| C20 | C21 | C22 | H22 | 179.4° | 180.0° |
| C21 | C20 | C25 | H25 | 179.5° | 180.0° |
| C21 | C20 | C25 | H25A | 60.3° | 60.0° |
| C21 | C20 | C26 | H26 | 59.7° | 60.0° |
| C21 | C20 | C26 | H26A | 179.8° | 180.0° |
| C25 | C20 | C21 | C22 | 59.2° | 60.0° |
| C20 | C25 | C24 | C23 | 60.3° | 60.0° |
| C20 | C25 | C24 | H25 | 120.0° | 120.0° |
| C20 | C25 | C24 | H25A | 119.8° | 119.9° |
| C20 | C25 | C24 | C28 | 59.3° | 60.0° |
| C25 | C20 | C26 | C27 | 57.7° | 60.0° |
| C25 | C20 | C21 | H21 | 60.8° | 60.0° |
| C25 | C20 | C21 | H21A | 178.8° | 180.0° |
| C20 | C25 | C24 | H24 | 179.4° | 180.0° |
| C20 | C25 | H25 | H25A | 119.8° | 120.0° |
| C25 | C20 | C26 | H26 | 177.7° | 180.0° |
| C25 | C20 | C26 | H26A | 61.8° | 60.0° |
| C26 | C20 | C21 | C22 | 59.5° | 60.0° |
| C26 | C20 | C25 | C24 | 57.6° | 60.0° |
| C20 | C26 | C27 | H26 | 120.0° | 120.0° |
| C20 | C26 | C27 | H26A | 119.5° | 120.0° |
| C20 | C26 | C27 | C28 | 58.7° | 60.0° |
| C20 | C26 | C27 | C29 | 61.6° | 60.0° |
| C26 | C20 | C21 | H21 | 179.5° | 180.0° |
| C26 | C20 | C21 | H21A | 60.1° | 60.0° |
| C26 | C20 | C25 | H25 | 62.4° | 60.0° |
| C26 | C20 | C25 | H25A | 177.4° | 180.0° |
| C20 | C26 | H26 | H26A | 119.5° | 120.0° |
| C20 | C26 | C27 | H27 | 178.2° | 180.0° |
| C21 | C22 | C23 | C29 | 119.8° | 120.0° |
| C21 | C22 | C23 | H22 | 120.2° | 120.0° |
| C21 | C22 | C29 | H22 | 120.2° | 119.9° |
| C21 | C22 | C23 | C24 | 59.6° | 60.0° |
| C21 | C22 | C29 | C27 | 60.5° | 60.0° |
| C22 | C21 | H21 | H21A | 119.6° | 120.1° |
| C21 | C22 | C23 | H23 | 60.4° | 60.0° |
| C21 | C22 | C23 | H23A | 179.5° | 180.0° |
| C21 | C22 | C29 | H29 | 179.5° | 180.0° |
| C21 | C22 | C29 | H29A | 59.5° | 60.0° |
| C23 | C22 | C29 | H22 | 119.8° | 120.0° |
| C22 | C23 | C24 | H23 | 120.0° | 120.0° |
| C22 | C23 | C24 | H23A | 119.9° | 120.0° |
| C22 | C23 | C24 | C25 | 60.0° | 60.0° |
| C22 | C23 | C24 | C28 | 60.1° | 60.0° |
| C23 | C22 | C29 | C27 | 59.5° | 60.0° |
| C23 | C22 | C21 | H21 | 60.4° | 60.0° |
| C23 | C22 | C21 | H21A | 179.2° | 180.0° |
| C22 | C23 | H23 | H23A | 119.9° | 120.0° |
| C22 | C23 | C24 | H24 | 179.9° | 180.0° |
| C23 | C22 | C29 | H29 | 60.5° | 60.0° |
| C23 | C22 | C29 | H29A | 179.5° | 180.0° |
| C29 | C22 | C23 | C24 | 60.3° | 60.0° |
| C22 | C29 | C27 | C26 | 60.8° | 60.0° |
| C22 | C29 | C27 | C28 | 59.2° | 60.0° |
| C22 | C29 | C27 | H29 | 120.0° | 120.0° |
| C22 | C29 | C27 | H29A | 120.1° | 120.0° |
| C29 | C22 | C21 | H21 | 179.4° | 180.0° |
| C29 | C22 | C21 | H21A | 59.0° | 59.9° |
| C29 | C22 | C23 | H23 | 179.7° | 180.0° |
| C29 | C22 | C23 | H23A | 59.6° | 60.0° |
| C22 | C29 | C27 | H27 | 178.8° | 180.0° |
| C22 | C29 | H29 | H29A | 120.0° | 120.0° |
| C23 | C24 | C25 | C28 | 119.6° | 120.0° |
| C23 | C24 | C25 | H24 | 120.3° | 120.0° |
| C23 | C24 | C28 | H24 | 120.3° | 120.0° |
| C23 | C24 | C28 | C27 | 59.7° | 60.0° |
| C24 | C23 | C22 | H22 | 179.8° | 180.0° |
| C24 | C23 | H23 | H23A | 119.9° | 120.0° |
| C23 | C24 | C25 | H25 | 179.7° | 180.0° |
| C23 | C24 | C25 | H25A | 59.5° | 59.9° |
| C23 | C24 | C28 | H28 | 179.7° | 180.0° |
| C23 | C24 | C28 | H28A | 60.3° | 60.0° |
| C25 | C24 | C28 | H24 | 119.9° | 120.0° |
| C25 | C24 | C28 | C27 | 60.1° | 60.0° |
| C25 | C24 | C23 | H23 | 60.0° | 60.0° |
| C25 | C24 | C23 | H23A | 179.9° | 180.0° |
| C24 | C25 | H25 | H25A | 119.8° | 120.0° |
| C25 | C24 | C28 | H28 | 59.9° | 60.0° |
| C25 | C24 | C28 | H28A | 179.9° | 180.0° |
| C24 | C28 | C27 | C26 | 59.7° | 60.0° |
| C24 | C28 | C27 | H28 | 120.0° | 119.9° |
| C24 | C28 | C27 | H28A | 120.0° | 120.0° |
| C24 | C28 | C27 | C29 | 59.6° | 60.0° |
| C28 | C24 | C23 | H23 | 179.9° | 180.0° |
| C28 | C24 | C23 | H23A | 59.8° | 60.0° |
| C28 | C24 | C25 | H25 | 60.7° | 60.0° |
| C28 | C24 | C25 | H25A | 179.1° | 179.9° |
| C24 | C28 | C27 | H27 | 179.9° | 180.0° |
| C24 | C28 | H28 | H28A | 120.0° | 120.0° |
| C26 | C27 | C28 | C29 | 119.4° | 120.0° |
| C26 | C27 | C28 | H27 | 120.4° | 120.0° |
| C26 | C27 | C29 | H27 | 120.4° | 120.0° |
| C27 | C26 | H26 | H26A | 119.5° | 120.0° |
| C26 | C27 | C28 | H28 | 60.3° | 60.0° |
| C26 | C27 | C28 | H28A | 179.7° | 180.0° |
| C26 | C27 | C29 | H29 | 179.2° | 180.0° |
| C26 | C27 | C29 | H29A | 59.2° | 60.0° |
| C28 | C27 | C29 | H27 | 119.6° | 120.0° |
| C27 | C28 | C24 | H24 | 180.0° | 180.0° |
| C28 | C27 | C26 | H26 | 178.7° | 180.0° |
| C28 | C27 | C26 | H26A | 60.8° | 60.0° |
| C27 | C28 | H28 | H28A | 119.9° | 120.1° |
| C28 | C27 | C29 | H29 | 60.7° | 60.0° |
| C28 | C27 | C29 | H29A | 179.3° | 180.0° |
| C27 | C29 | C22 | H22 | 179.3° | 179.9° |
| C29 | C27 | C26 | H26 | 58.4° | 60.0° |
| C29 | C27 | C26 | H26A | 178.9° | 180.0° |
| C29 | C27 | C28 | H28 | 179.6° | 180.0° |
| C29 | C27 | C28 | H28A | 60.3° | 60.0° |
| C27 | C29 | H29 | H29A | 120.0° | 120.0° |
| H2 | C2 | C3 | H3 | 179.2° | 65.9° |
| H2 | C2 | C3 | H3A | 59.9° | 174.1° |
| H2 | C2 | C5 | H5 | 176.5° | 67.3° |
| H2 | C2 | C5 | H5A | 62.0° | 172.7° |
| H3 | C3 | C4 | H4 | 106.3° | 64.2° |
| H3 | C3 | C4 | H4A | 133.7° | 175.9° |
| H3 | C3 | C4 | H4B | 13.7° | 55.9° |
| H3A | C3 | C4 | H4 | 14.6° | 55.8° |
| H3A | C3 | C4 | H4A | 105.4° | 64.1° |
| H3A | C3 | C4 | H4B | 134.6° | 175.9° |
| H4 | C4 | H4A | H4B | 120.0° | 120.0° |
| H10 | C10 | C11 | H11 | 0.2° | 0.1° |
| H30 | C30 | C31 | H31 | 177.5° | 179.9° |
| H30 | C30 | C31 | H31A | 62.8° | 60.0° |
| H30A | C30 | C31 | H31 | 57.4° | 60.0° |
| H30A | C30 | C31 | H31A | 177.1° | 180.0° |
| H31 | C31 | C32 | H32 | 29.1° | 60.0° |
| H31 | C31 | C32 | H32A | 149.1° | 180.0° |
| H31 | C31 | C32 | H32B | 90.9° | 60.0° |
| H31A | C31 | C32 | H32 | 90.6° | 60.0° |
| H31A | C31 | C32 | H32A | 29.5° | 60.0° |
| H31A | C31 | C32 | H32B | 149.5° | 180.0° |
| H32 | C32 | H32A | H32B | 120.0° | 120.1° |
| H12 | C12 | N35 | HN35 | 115.0° | 120.0° |
| H12A | C12 | N35 | HN35 | 123.4° | 120.0° |
| H15 | C15 | C16 | H16 | 0.1° | 0.1° |
| H18 | C18 | C19 | H19 | 0.0° | 0.0° |
| H21 | C21 | C22 | H22 | 59.4° | 60.0° |
| H21A | C21 | C22 | H22 | 61.0° | 60.0° |
| H22 | C22 | C23 | H23 | 59.7° | 60.0° |
| H22 | C22 | C23 | H23A | 60.4° | 60.1° |
| H22 | C22 | C29 | H29 | 59.3° | 60.0° |
| H22 | C22 | C29 | H29A | 60.6° | 59.9° |
| H23 | C23 | C24 | H24 | 59.9° | 60.0° |
| H23A | C23 | C24 | H24 | 60.2° | 60.0° |
| H24 | C24 | C25 | H25 | 59.4° | 60.0° |
| H24 | C24 | C25 | H25A | 60.9° | 60.1° |
| H24 | C24 | C28 | H28 | 60.0° | 60.0° |
| H24 | C24 | C28 | H28A | 60.1° | 60.0° |
| H26 | C26 | C27 | H27 | 61.8° | 60.0° |
| H26A | C26 | C27 | H27 | 58.7° | 60.1° |
| H27 | C27 | C28 | H28 | 60.1° | 60.1° |
| H27 | C27 | C28 | H28A | 59.9° | 60.0° |
| H27 | C27 | C29 | H29 | 58.8° | 60.0° |
| H27 | C27 | C29 | H29A | 61.1° | 60.0° |
