S1A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.52Å | 1.51Å | |
| C1 | O1 | doub | 1.20Å | 1.19Å | |
| C1 | O18 | sing | 1.32Å | 1.33Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | C19 | sing | 1.53Å | 1.53Å | |
| C2 | H2 | sing | 1.08Å | 1.12Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C3 | O3 | sing | 1.45Å | 1.41Å | |
| C3 | O7 | sing | 1.40Å | 1.43Å | |
| C4 | C5 | sing | 1.55Å | 1.52Å | |
| C4 | O4 | sing | 1.43Å | 1.43Å | |
| C4 | H4 | sing | 1.10Å | 1.12Å | |
| C5 | C6 | sing | 1.55Å | 1.51Å | |
| C5 | O5 | sing | 1.42Å | 1.44Å | |
| C5 | H5 | sing | 1.09Å | 1.11Å | |
| C6 | C7 | sing | 1.52Å | 1.54Å | |
| C6 | C21 | sing | 1.52Å | 1.53Å | |
| C6 | H6 | sing | 1.10Å | 1.11Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | O7 | sing | 1.40Å | 1.43Å | |
| C7 | H7 | sing | 1.11Å | 1.12Å | |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C8 | C22 | sing | 1.54Å | 1.51Å | |
| C8 | H8 | sing | 1.08Å | 1.12Å | |
| C9 | C10 | doub | 1.31Å | 1.31Å | |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| C10 | C11 | sing | 1.51Å | 1.47Å | |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | O11 | sing | 1.43Å | 1.44Å | |
| C11 | H11 | sing | 1.09Å | 1.11Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C12 | O12 | sing | 1.43Å | 1.45Å | |
| C12 | H12 | sing | 1.09Å | 1.11Å | |
| C13 | C14 | sing | 1.53Å | 1.51Å | |
| C13 | H131 | sing | 1.10Å | 1.12Å | |
| C13 | H132 | sing | 1.09Å | 1.12Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C14 | H141 | sing | 1.09Å | 1.12Å | |
| C14 | H142 | sing | 1.09Å | 1.11Å | |
| C15 | C16 | sing | 1.52Å | 1.52Å | |
| C15 | H151 | sing | 1.10Å | 1.12Å | |
| C15 | H152 | sing | 1.08Å | 1.11Å | |
| C16 | C17 | sing | 1.52Å | 1.52Å | |
| C16 | H161 | sing | 1.10Å | 1.12Å | |
| C16 | H162 | sing | 1.09Å | 1.12Å | |
| C17 | C25 | sing | 1.50Å | 1.50Å | |
| C17 | O18 | sing | 1.44Å | 1.45Å | |
| C17 | H17 | sing | 1.11Å | 1.11Å | |
| C19 | H191 | sing | 1.09Å | 1.11Å | |
| C19 | H192 | sing | 1.09Å | 1.12Å | |
| C19 | H193 | sing | 1.09Å | 1.11Å | |
| C20 | O4 | sing | 1.43Å | 1.41Å | |
| C20 | H201 | sing | 1.09Å | 1.12Å | |
| C20 | H202 | sing | 1.09Å | 1.11Å | |
| C20 | H203 | sing | 1.09Å | 1.11Å | |
| C21 | H211 | sing | 1.09Å | 1.11Å | |
| C21 | H212 | sing | 1.09Å | 1.12Å | |
| C21 | H213 | sing | 1.09Å | 1.12Å | |
| C22 | H221 | sing | 1.09Å | 1.11Å | |
| C22 | H222 | sing | 1.09Å | 1.11Å | |
| C22 | H223 | sing | 1.09Å | 1.12Å | |
| C23 | O11 | sing | 1.43Å | 1.41Å | |
| C23 | H231 | sing | 1.09Å | 1.12Å | |
| C23 | H232 | sing | 1.09Å | 1.12Å | |
| C23 | H233 | sing | 1.09Å | 1.12Å | |
| C24 | O12 | sing | 1.43Å | 1.40Å | |
| C24 | H241 | sing | 1.09Å | 1.11Å | |
| C24 | H242 | sing | 1.09Å | 1.11Å | |
| C24 | H243 | sing | 1.09Å | 1.11Å | |
| C25 | C26 | doub | 1.38Å | 1.36Å | Aromatic |
| C25 | C30 | sing | 1.38Å | 1.36Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.37Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.10Å | |
| C27 | C28 | doub | 1.38Å | 1.34Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.10Å | |
| C28 | C29 | sing | 1.38Å | 1.34Å | Aromatic |
| C28 | H28 | sing | 1.08Å | 1.10Å | |
| C29 | C30 | doub | 1.38Å | 1.38Å | Aromatic |
| C29 | H29 | sing | 1.08Å | 1.10Å | |
| C30 | H30 | sing | 1.08Å | 1.10Å | |
| O3 | H3 | sing | 0.97Å | 0.95Å | |
| O5 | HA | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O1 | 124.9° | 117.8° |
| C2 | C1 | O18 | 112.4° | 120.1° |
| C1 | C2 | C3 | 111.1° | 108.6° |
| C1 | C2 | C19 | 111.6° | 108.2° |
| C1 | C2 | H2 | 106.9° | 109.5° |
| O1 | C1 | O18 | 122.7° | 122.1° |
| C1 | O18 | C17 | 118.4° | 125.4° |
| C3 | C2 | C19 | 113.1° | 109.7° |
| C3 | C2 | H2 | 106.9° | 110.7° |
| C2 | C3 | C4 | 113.9° | 110.6° |
| C2 | C3 | O3 | 108.2° | 106.7° |
| C2 | C3 | O7 | 105.3° | 110.4° |
| C19 | C2 | H2 | 106.9° | 110.1° |
| C2 | C19 | H191 | 111.6° | 109.5° |
| C2 | C19 | H192 | 111.4° | 109.5° |
| C2 | C19 | H193 | 111.4° | 109.5° |
| C4 | C3 | O3 | 109.0° | 107.1° |
| C4 | C3 | O7 | 109.9° | 113.5° |
| C3 | C4 | C5 | 110.8° | 106.7° |
| C3 | C4 | O4 | 107.8° | 112.2° |
| C3 | C4 | H4 | 108.8° | 109.6° |
| O3 | C3 | O7 | 110.4° | 108.3° |
| C3 | O3 | H3 | 108.2° | 106.9° |
| C3 | O7 | C7 | 115.2° | 118.4° |
| C5 | C4 | O4 | 111.8° | 109.7° |
| C5 | C4 | H4 | 108.8° | 109.3° |
| C4 | C5 | C6 | 113.5° | 98.4° |
| C4 | C5 | O5 | 106.0° | 111.5° |
| C4 | C5 | H5 | 109.2° | 111.6° |
| O4 | C4 | H4 | 108.8° | 109.2° |
| C4 | O4 | C20 | 113.3° | 106.8° |
| C6 | C5 | O5 | 109.6° | 111.2° |
| C6 | C5 | H5 | 109.2° | 111.2° |
| C5 | C6 | C7 | 109.3° | 105.9° |
| C5 | C6 | C21 | 112.3° | 110.8° |
| C5 | C6 | H6 | 107.2° | 107.7° |
| O5 | C5 | H5 | 109.2° | 112.3° |
| C5 | O5 | HA | 106.0° | 106.8° |
| C7 | C6 | C21 | 113.4° | 114.9° |
| C7 | C6 | H6 | 107.2° | 108.6° |
| C6 | C7 | C8 | 115.5° | 113.1° |
| C6 | C7 | O7 | 108.7° | 112.1° |
| C6 | C7 | H7 | 108.2° | 107.0° |
| C21 | C6 | H6 | 107.2° | 108.6° |
| C6 | C21 | H211 | 112.3° | 109.5° |
| C6 | C21 | H212 | 111.1° | 109.5° |
| C6 | C21 | H213 | 111.2° | 109.4° |
| C8 | C7 | O7 | 107.9° | 109.9° |
| C8 | C7 | H7 | 108.2° | 106.7° |
| C7 | C8 | C9 | 109.5° | 109.6° |
| C7 | C8 | C22 | 111.3° | 109.1° |
| C7 | C8 | H8 | 107.8° | 112.5° |
| O7 | C7 | H7 | 108.2° | 107.7° |
| C9 | C8 | C22 | 112.5° | 107.3° |
| C9 | C8 | H8 | 107.8° | 108.4° |
| C8 | C9 | C10 | 128.2° | 119.8° |
| C8 | C9 | H9 | 115.9° | 120.0° |
| C22 | C8 | H8 | 107.8° | 109.8° |
| C8 | C22 | H221 | 111.3° | 109.5° |
| C8 | C22 | H222 | 111.5° | 109.5° |
| C8 | C22 | H223 | 111.5° | 109.5° |
| C10 | C9 | H9 | 115.9° | 120.2° |
| C9 | C10 | C11 | 124.7° | 120.9° |
| C9 | C10 | H10 | 117.7° | 119.8° |
| C11 | C10 | H10 | 117.7° | 119.3° |
| C10 | C11 | C12 | 113.3° | 110.1° |
| C10 | C11 | O11 | 111.9° | 109.4° |
| C10 | C11 | H11 | 108.2° | 109.0° |
| C12 | C11 | O11 | 107.0° | 110.5° |
| C12 | C11 | H11 | 108.2° | 109.4° |
| C11 | C12 | C13 | 112.2° | 110.4° |
| C11 | C12 | O12 | 111.4° | 109.6° |
| C11 | C12 | H12 | 108.8° | 110.2° |
| O11 | C11 | H11 | 108.2° | 108.4° |
| C11 | O11 | C23 | 112.8° | 106.8° |
| C13 | C12 | O12 | 106.7° | 108.9° |
| C13 | C12 | H12 | 108.9° | 109.0° |
| C12 | C13 | C14 | 114.3° | 108.9° |
| C12 | C13 | H131 | 110.4° | 109.8° |
| C12 | C13 | H132 | 110.5° | 110.1° |
| O12 | C12 | H12 | 108.8° | 108.6° |
| C12 | O12 | C24 | 117.6° | 106.8° |
| C14 | C13 | H131 | 110.5° | 109.1° |
| C14 | C13 | H132 | 110.5° | 109.4° |
| C13 | C14 | C15 | 112.6° | 110.0° |
| C13 | C14 | H141 | 111.0° | 109.0° |
| C13 | C14 | H142 | 111.0° | 109.7° |
| H131 | C13 | H132 | 99.8° | 109.6° |
| C15 | C14 | H141 | 111.1° | 109.4° |
| C15 | C14 | H142 | 111.1° | 109.2° |
| C14 | C15 | C16 | 113.0° | 109.9° |
| C14 | C15 | H151 | 110.9° | 107.6° |
| C14 | C15 | H152 | 110.9° | 109.0° |
| H141 | C14 | H142 | 99.3° | 109.6° |
| C16 | C15 | H151 | 110.9° | 108.5° |
| C16 | C15 | H152 | 110.9° | 113.4° |
| C15 | C16 | C17 | 114.9° | 113.5° |
| C15 | C16 | H161 | 110.2° | 109.1° |
| C15 | C16 | H162 | 110.2° | 108.9° |
| H151 | C15 | H152 | 99.4° | 108.3° |
| C17 | C16 | H161 | 110.2° | 108.4° |
| C17 | C16 | H162 | 110.2° | 109.5° |
| C16 | C17 | C25 | 112.2° | 112.0° |
| C16 | C17 | O18 | 106.7° | 110.8° |
| C16 | C17 | H17 | 109.8° | 107.1° |
| H161 | C16 | H162 | 100.0° | 107.1° |
| C25 | C17 | O18 | 108.6° | 111.3° |
| C25 | C17 | H17 | 109.8° | 106.6° |
| C17 | C25 | C26 | 122.9° | 120.0° |
| C17 | C25 | C30 | 120.1° | 120.0° |
| O18 | C17 | H17 | 109.8° | 108.7° |
| H191 | C19 | H192 | 111.4° | 109.4° |
| H191 | C19 | H193 | 111.4° | 109.5° |
| H192 | C19 | H193 | 99.0° | 109.4° |
| O4 | C20 | H201 | 113.3° | 109.4° |
| O4 | C20 | H202 | 110.8° | 109.4° |
| O4 | C20 | H203 | 110.8° | 109.5° |
| H201 | C20 | H202 | 110.8° | 109.5° |
| H201 | C20 | H203 | 110.8° | 109.5° |
| H202 | C20 | H203 | 99.5° | 109.5° |
| H211 | C21 | H212 | 111.2° | 109.4° |
| H211 | C21 | H213 | 111.2° | 109.5° |
| H212 | C21 | H213 | 99.2° | 109.4° |
| H221 | C22 | H222 | 111.6° | 109.5° |
| H221 | C22 | H223 | 111.5° | 109.5° |
| H222 | C22 | H223 | 98.8° | 109.4° |
| O11 | C23 | H231 | 112.8° | 109.4° |
| O11 | C23 | H232 | 111.0° | 109.5° |
| O11 | C23 | H233 | 111.0° | 109.4° |
| H231 | C23 | H232 | 111.0° | 109.5° |
| H231 | C23 | H233 | 111.0° | 109.6° |
| H232 | C23 | H233 | 99.4° | 109.5° |
| O12 | C24 | H241 | 117.6° | 109.5° |
| O12 | C24 | H242 | 109.3° | 109.5° |
| O12 | C24 | H243 | 109.3° | 109.4° |
| H241 | C24 | H242 | 109.3° | 109.5° |
| H241 | C24 | H243 | 109.3° | 109.4° |
| H242 | C24 | H243 | 100.8° | 109.5° |
| C26 | C25 | C30 | 117.0° | 120.1° |
| C25 | C26 | C27 | 120.9° | 120.0° |
| C25 | C26 | H26 | 119.6° | 120.0° |
| C25 | C30 | C29 | 121.9° | 120.0° |
| C25 | C30 | H30 | 119.1° | 120.1° |
| C27 | C26 | H26 | 119.5° | 120.0° |
| C26 | C27 | C28 | 121.2° | 120.0° |
| C26 | C27 | H27 | 119.4° | 120.0° |
| C28 | C27 | H27 | 119.4° | 120.0° |
| C27 | C28 | C29 | 119.2° | 120.0° |
| C27 | C28 | H28 | 120.4° | 120.0° |
| C29 | C28 | H28 | 120.4° | 120.0° |
| C28 | C29 | C30 | 119.7° | 120.0° |
| C28 | C29 | H29 | 120.1° | 120.0° |
| C30 | C29 | H29 | 120.2° | 120.0° |
| C29 | C30 | H30 | 119.1° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O1 | O18 | 178.6° | 179.5° |
| C1 | C2 | C3 | C19 | 126.4° | 118.1° |
| C1 | C2 | C3 | H2 | 116.3° | 120.2° |
| C1 | C2 | C19 | H2 | 116.6° | 119.6° |
| C1 | C2 | C3 | C4 | 179.8° | 162.3° |
| C1 | C2 | C3 | O3 | 58.8° | 81.6° |
| C1 | C2 | C3 | O7 | 59.4° | 35.9° |
| C2 | C1 | O18 | C17 | 176.2° | 92.7° |
| C1 | C2 | C19 | H191 | 180.0° | 59.9° |
| C1 | C2 | C19 | H192 | 54.7° | 60.0° |
| C1 | C2 | C19 | H193 | 54.7° | 180.0° |
| O1 | C1 | C2 | C3 | 95.7° | 57.5° |
| O1 | C1 | C2 | C19 | 137.1° | 61.5° |
| O1 | C1 | C2 | H2 | 20.6° | 178.5° |
| O1 | C1 | O18 | C17 | 2.5° | 86.8° |
| O18 | C1 | C2 | C3 | 85.6° | 123.0° |
| O18 | C1 | C2 | C19 | 41.5° | 118.0° |
| O18 | C1 | C2 | H2 | 158.1° | 2.0° |
| C1 | O18 | C17 | C16 | 140.5° | 171.6° |
| C1 | O18 | C17 | C25 | 98.3° | 63.0° |
| C1 | O18 | C17 | H17 | 21.6° | 54.1° |
| C3 | C2 | C19 | H2 | 117.4° | 122.0° |
| C2 | C3 | C4 | O3 | 121.0° | 115.9° |
| C2 | C3 | C4 | O7 | 117.9° | 124.6° |
| C2 | C3 | O3 | O7 | 114.8° | 118.8° |
| C2 | C3 | C4 | C5 | 168.8° | 112.8° |
| C2 | C3 | C4 | O4 | 46.1° | 7.4° |
| C2 | C3 | C4 | H4 | 71.7° | 128.9° |
| C2 | C3 | O7 | C7 | 176.3° | 170.2° |
| C3 | C2 | C19 | H191 | 53.9° | 178.3° |
| C3 | C2 | C19 | H192 | 71.3° | 58.4° |
| C3 | C2 | C19 | H193 | 179.2° | 61.6° |
| C2 | C3 | O3 | H3 | 180.0° | 60.0° |
| C19 | C2 | C3 | C4 | 53.8° | 79.6° |
| C19 | C2 | C3 | O3 | 67.6° | 36.5° |
| C19 | C2 | C3 | O7 | 174.3° | 154.0° |
| C2 | C19 | H191 | H192 | 125.3° | 120.0° |
| C2 | C19 | H191 | H193 | 125.2° | 120.1° |
| C2 | C19 | H192 | H193 | 117.3° | 120.0° |
| H2 | C2 | C3 | C4 | 63.5° | 42.0° |
| H2 | C2 | C3 | O3 | 175.1° | 158.2° |
| H2 | C2 | C3 | O7 | 56.9° | 84.3° |
| H2 | C2 | C19 | H191 | 63.4° | 59.7° |
| H2 | C2 | C19 | H192 | 171.3° | 179.6° |
| H2 | C2 | C19 | H193 | 61.8° | 60.4° |
| C4 | C3 | O3 | O7 | 120.8° | 122.7° |
| C3 | C4 | C5 | O4 | 120.3° | 121.8° |
| C3 | C4 | C5 | H4 | 119.6° | 118.5° |
| C3 | C4 | O4 | H4 | 117.8° | 121.7° |
| C3 | C4 | C5 | C6 | 49.6° | 67.7° |
| C3 | C4 | C5 | O5 | 70.7° | 175.5° |
| C3 | C4 | C5 | H5 | 171.7° | 49.1° |
| C4 | C3 | O7 | C7 | 60.6° | 45.4° |
| C3 | C4 | O4 | C20 | 157.2° | 151.5° |
| C4 | C3 | O3 | H3 | 55.6° | 178.5° |
| O3 | C3 | C4 | C5 | 70.3° | 131.2° |
| O3 | C3 | C4 | O4 | 167.1° | 108.6° |
| O3 | C3 | C4 | H4 | 49.3° | 13.0° |
| O3 | C3 | O7 | C7 | 59.7° | 73.3° |
| O7 | C3 | C4 | C5 | 50.9° | 11.8° |
| O7 | C3 | C4 | O4 | 71.8° | 132.0° |
| O7 | C3 | C4 | H4 | 170.4° | 106.5° |
| C3 | O7 | C7 | C6 | 62.9° | 37.6° |
| C3 | O7 | C7 | C8 | 171.1° | 164.4° |
| C3 | O7 | C7 | H7 | 54.3° | 79.8° |
| O7 | C3 | O3 | H3 | 65.2° | 58.8° |
| C5 | C4 | O4 | H4 | 120.2° | 119.8° |
| C4 | C5 | C6 | O5 | 118.3° | 117.0° |
| C4 | C5 | C6 | H5 | 122.1° | 117.1° |
| C4 | C5 | O5 | H5 | 117.6° | 126.0° |
| C4 | C5 | C6 | C7 | 51.6° | 75.6° |
| C4 | C5 | C6 | C21 | 75.1° | 159.1° |
| C4 | C5 | C6 | H6 | 167.4° | 40.5° |
| C5 | C4 | O4 | C20 | 80.7° | 90.0° |
| C4 | C5 | O5 | HA | 180.0° | 71.3° |
| O4 | C4 | C5 | C6 | 70.7° | 170.5° |
| O4 | C4 | C5 | O5 | 169.0° | 53.7° |
| O4 | C4 | C5 | H5 | 51.4° | 72.7° |
| C4 | O4 | C20 | H201 | 180.0° | 180.0° |
| C4 | O4 | C20 | H202 | 54.8° | 60.0° |
| C4 | O4 | C20 | H203 | 54.8° | 60.0° |
| H4 | C4 | C5 | C6 | 169.1° | 50.7° |
| H4 | C4 | C5 | O5 | 48.8° | 66.1° |
| H4 | C4 | C5 | H5 | 68.8° | 167.5° |
| H4 | C4 | O4 | C20 | 39.4° | 29.8° |
| C6 | C5 | O5 | H5 | 119.6° | 125.3° |
| C5 | C6 | C7 | C21 | 126.1° | 122.7° |
| C5 | C6 | C7 | H6 | 115.8° | 115.4° |
| C5 | C6 | C21 | H6 | 117.5° | 118.1° |
| C5 | C6 | C7 | C8 | 176.9° | 99.9° |
| C5 | C6 | C7 | O7 | 55.6° | 25.2° |
| C5 | C6 | C7 | H7 | 61.7° | 143.0° |
| C5 | C6 | C21 | H211 | 180.0° | 60.1° |
| C5 | C6 | C21 | H212 | 54.7° | 179.9° |
| C5 | C6 | C21 | H213 | 54.7° | 60.0° |
| C6 | C5 | O5 | HA | 57.1° | 180.0° |
| O5 | C5 | C6 | C7 | 66.7° | 167.4° |
| O5 | C5 | C6 | C21 | 166.6° | 42.1° |
| O5 | C5 | C6 | H6 | 49.1° | 76.6° |
| H5 | C5 | C6 | C7 | 173.7° | 41.5° |
| H5 | C5 | C6 | C21 | 47.0° | 83.8° |
| H5 | C5 | C6 | H6 | 70.4° | 157.6° |
| H5 | C5 | O5 | HA | 62.4° | 54.7° |
| C7 | C6 | C21 | H6 | 118.1° | 121.9° |
| C6 | C7 | C8 | O7 | 121.7° | 126.2° |
| C6 | C7 | C8 | H7 | 121.4° | 117.3° |
| C6 | C7 | O7 | H7 | 117.2° | 117.5° |
| C6 | C7 | C8 | C9 | 180.0° | 146.9° |
| C6 | C7 | C8 | C22 | 55.0° | 95.9° |
| C6 | C7 | C8 | H8 | 63.0° | 26.2° |
| C7 | C6 | C21 | H211 | 55.5° | 179.9° |
| C7 | C6 | C21 | H212 | 179.2° | 59.9° |
| C7 | C6 | C21 | H213 | 69.7° | 60.0° |
| C21 | C6 | C7 | C8 | 50.8° | 22.8° |
| C21 | C6 | C7 | O7 | 70.5° | 147.9° |
| C21 | C6 | C7 | H7 | 172.2° | 94.3° |
| C6 | C21 | H211 | H212 | 125.3° | 120.0° |
| C6 | C21 | H211 | H213 | 125.3° | 120.0° |
| C6 | C21 | H212 | H213 | 117.0° | 119.9° |
| H6 | C6 | C7 | C8 | 67.3° | 144.7° |
| H6 | C6 | C7 | O7 | 171.4° | 90.3° |
| H6 | C6 | C7 | H7 | 54.2° | 27.6° |
| H6 | C6 | C21 | H211 | 62.5° | 58.0° |
| H6 | C6 | C21 | H212 | 62.8° | 62.0° |
| H6 | C6 | C21 | H213 | 172.2° | 178.1° |
| C8 | C7 | O7 | H7 | 116.9° | 115.8° |
| C7 | C8 | C9 | C22 | 124.3° | 118.3° |
| C7 | C8 | C9 | H8 | 117.0° | 123.1° |
| C7 | C8 | C22 | H8 | 118.0° | 123.7° |
| C7 | C8 | C9 | C10 | 122.9° | 173.7° |
| C7 | C8 | C9 | H9 | 57.1° | 5.6° |
| C7 | C8 | C22 | H221 | 180.0° | 180.0° |
| C7 | C8 | C22 | H222 | 54.7° | 59.9° |
| C7 | C8 | C22 | H223 | 54.7° | 60.0° |
| O7 | C7 | C8 | C9 | 58.3° | 20.7° |
| O7 | C7 | C8 | C22 | 176.7° | 137.9° |
| O7 | C7 | C8 | H8 | 58.7° | 100.0° |
| H7 | C7 | C8 | C9 | 58.6° | 95.8° |
| H7 | C7 | C8 | C22 | 66.4° | 21.5° |
| H7 | C7 | C8 | H8 | 175.6° | 143.5° |
| C9 | C8 | C22 | H8 | 118.7° | 117.7° |
| C8 | C9 | C10 | H9 | 180.0° | 179.3° |
| C8 | C9 | C10 | C11 | 176.7° | 177.2° |
| C8 | C9 | C10 | H10 | 3.3° | 3.3° |
| C9 | C8 | C22 | H221 | 56.7° | 61.4° |
| C9 | C8 | C22 | H222 | 68.6° | 178.6° |
| C9 | C8 | C22 | H223 | 178.0° | 58.7° |
| C22 | C8 | C9 | C10 | 1.4° | 68.0° |
| C22 | C8 | C9 | H9 | 178.6° | 112.7° |
| C8 | C22 | H221 | H222 | 125.3° | 120.0° |
| C8 | C22 | H221 | H223 | 125.3° | 120.0° |
| C8 | C22 | H222 | H223 | 117.4° | 119.9° |
| H8 | C8 | C9 | C10 | 120.1° | 50.6° |
| H8 | C8 | C9 | H9 | 59.9° | 128.7° |
| H8 | C8 | C22 | H221 | 62.0° | 56.3° |
| H8 | C8 | C22 | H222 | 172.7° | 63.7° |
| H8 | C8 | C22 | H223 | 63.3° | 176.3° |
| C9 | C10 | C11 | H10 | 180.0° | 179.6° |
| C9 | C10 | C11 | C12 | 112.1° | 79.1° |
| C9 | C10 | C11 | O11 | 126.9° | 42.5° |
| C9 | C10 | C11 | H11 | 7.8° | 160.9° |
| H9 | C9 | C10 | C11 | 3.3° | 3.5° |
| H9 | C9 | C10 | H10 | 176.7° | 176.0° |
| C10 | C11 | C12 | O11 | 123.8° | 121.0° |
| C10 | C11 | C12 | H11 | 119.9° | 119.8° |
| C10 | C11 | O11 | H11 | 119.0° | 118.8° |
| C10 | C11 | C12 | C13 | 62.7° | 141.5° |
| C10 | C11 | C12 | O12 | 56.8° | 98.4° |
| C10 | C11 | C12 | H12 | 176.8° | 21.1° |
| C10 | C11 | O11 | C23 | 77.1° | 90.0° |
| H10 | C10 | C11 | C12 | 67.9° | 100.5° |
| H10 | C10 | C11 | O11 | 53.1° | 137.9° |
| H10 | C10 | C11 | H11 | 172.2° | 19.5° |
| C12 | C11 | O11 | H11 | 116.3° | 119.8° |
| C11 | C12 | C13 | O12 | 122.2° | 120.5° |
| C11 | C12 | C13 | H12 | 120.5° | 121.2° |
| C11 | C12 | O12 | H12 | 120.0° | 120.5° |
| C11 | C12 | C13 | C14 | 60.8° | 173.9° |
| C11 | C12 | C13 | H131 | 64.5° | 66.8° |
| C11 | C12 | C13 | H132 | 173.9° | 53.9° |
| C12 | C11 | O11 | C23 | 158.3° | 148.6° |
| C11 | C12 | O12 | C24 | 88.9° | 89.8° |
| O11 | C11 | C12 | C13 | 173.5° | 20.5° |
| O11 | C11 | C12 | O12 | 67.0° | 140.5° |
| O11 | C11 | C12 | H12 | 53.0° | 100.0° |
| C11 | O11 | C23 | H231 | 180.0° | 180.0° |
| C11 | O11 | C23 | H232 | 54.7° | 60.0° |
| C11 | O11 | C23 | H233 | 54.7° | 60.0° |
| H11 | C11 | C12 | C13 | 57.2° | 98.7° |
| H11 | C11 | C12 | O12 | 176.7° | 21.3° |
| H11 | C11 | C12 | H12 | 63.3° | 140.8° |
| H11 | C11 | O11 | C23 | 41.9° | 28.8° |
| C13 | C12 | O12 | H12 | 117.3° | 118.5° |
| C12 | C13 | C14 | H131 | 125.3° | 119.8° |
| C12 | C13 | C14 | H132 | 125.3° | 120.4° |
| C12 | C13 | H131 | H132 | 116.3° | 121.0° |
| C12 | C13 | C14 | C15 | 171.9° | 138.1° |
| C12 | C13 | C14 | H141 | 46.6° | 18.1° |
| C12 | C13 | C14 | H142 | 62.8° | 101.8° |
| C13 | C12 | O12 | C24 | 148.4° | 149.2° |
| O12 | C12 | C13 | C14 | 177.0° | 65.6° |
| O12 | C12 | C13 | H131 | 57.7° | 53.7° |
| O12 | C12 | C13 | H132 | 51.7° | 174.4° |
| C12 | O12 | C24 | H241 | 180.0° | 175.1° |
| C12 | O12 | C24 | H242 | 54.7° | 55.0° |
| C12 | O12 | C24 | H243 | 54.7° | 65.0° |
| H12 | C12 | C13 | C14 | 59.7° | 52.7° |
| H12 | C12 | C13 | H131 | 175.0° | 172.0° |
| H12 | C12 | C13 | H132 | 65.6° | 67.3° |
| H12 | C12 | O12 | C24 | 31.1° | 30.7° |
| C14 | C13 | H131 | H132 | 116.3° | 119.7° |
| C13 | C14 | C15 | H141 | 125.2° | 119.7° |
| C13 | C14 | C15 | H142 | 125.2° | 120.4° |
| C13 | C14 | H141 | H142 | 116.9° | 120.1° |
| C13 | C14 | C15 | C16 | 170.4° | 112.2° |
| C13 | C14 | C15 | H151 | 64.4° | 129.9° |
| C13 | C14 | C15 | H152 | 45.1° | 12.6° |
| H131 | C13 | C14 | C15 | 62.8° | 102.2° |
| H131 | C13 | C14 | H141 | 171.9° | 137.9° |
| H131 | C13 | C14 | H142 | 62.4° | 17.9° |
| H132 | C13 | C14 | C15 | 46.6° | 17.7° |
| H132 | C13 | C14 | H141 | 78.6° | 102.3° |
| H132 | C13 | C14 | H142 | 171.9° | 137.8° |
| C15 | C14 | H141 | H142 | 117.0° | 119.6° |
| C14 | C15 | C16 | H151 | 125.3° | 117.4° |
| C14 | C15 | C16 | H152 | 125.3° | 122.3° |
| C14 | C15 | H151 | H152 | 116.8° | 117.7° |
| C14 | C15 | C16 | C17 | 57.2° | 115.2° |
| C14 | C15 | C16 | H161 | 177.6° | 5.9° |
| C14 | C15 | C16 | H162 | 68.1° | 122.5° |
| H141 | C14 | C15 | C16 | 45.1° | 7.5° |
| H141 | C14 | C15 | H151 | 170.4° | 110.4° |
| H141 | C14 | C15 | H152 | 80.1° | 132.3° |
| H142 | C14 | C15 | C16 | 64.4° | 127.4° |
| H142 | C14 | C15 | H151 | 60.9° | 9.4° |
| H142 | C14 | C15 | H152 | 170.4° | 107.8° |
| C16 | C15 | H151 | H152 | 116.8° | 123.5° |
| C15 | C16 | C17 | H161 | 125.2° | 121.4° |
| C15 | C16 | C17 | H162 | 125.3° | 122.0° |
| C15 | C16 | H161 | H162 | 116.1° | 117.8° |
| C15 | C16 | C17 | C25 | 179.6° | 45.1° |
| C15 | C16 | C17 | O18 | 60.8° | 79.8° |
| C15 | C16 | C17 | H17 | 58.1° | 161.7° |
| H151 | C15 | C16 | C17 | 68.1° | 127.4° |
| H151 | C15 | C16 | H161 | 57.1° | 111.5° |
| H151 | C15 | C16 | H162 | 166.6° | 5.1° |
| H152 | C15 | C16 | C17 | 177.6° | 7.1° |
| H152 | C15 | C16 | H161 | 52.3° | 128.1° |
| H152 | C15 | C16 | H162 | 57.2° | 115.2° |
| C17 | C16 | H161 | H162 | 116.1° | 118.1° |
| C16 | C17 | C25 | O18 | 117.6° | 124.7° |
| C16 | C17 | C25 | H17 | 122.4° | 116.9° |
| C16 | C17 | O18 | H17 | 118.9° | 117.5° |
| C16 | C17 | C25 | C26 | 75.7° | 89.9° |
| C16 | C17 | C25 | C30 | 102.9° | 90.3° |
| H161 | C16 | C17 | C25 | 54.3° | 166.5° |
| H161 | C16 | C17 | O18 | 64.4° | 41.6° |
| H161 | C16 | C17 | H17 | 176.7° | 76.9° |
| H162 | C16 | C17 | C25 | 55.1° | 76.9° |
| H162 | C16 | C17 | O18 | 173.9° | 158.2° |
| H162 | C16 | C17 | H17 | 67.2° | 39.7° |
| C25 | C17 | O18 | H17 | 120.0° | 117.1° |
| C17 | C25 | C26 | C30 | 178.6° | 179.8° |
| C17 | C25 | C26 | C27 | 175.9° | 180.0° |
| C17 | C25 | C26 | H26 | 4.1° | 0.1° |
| C17 | C25 | C30 | C29 | 176.6° | 179.8° |
| C17 | C25 | C30 | H30 | 3.4° | 0.3° |
| O18 | C17 | C25 | C26 | 42.0° | 34.8° |
| O18 | C17 | C25 | C30 | 139.5° | 145.0° |
| H17 | C17 | C25 | C26 | 162.0° | 153.2° |
| H17 | C17 | C25 | C30 | 19.5° | 26.6° |
| H191 | C19 | H192 | H193 | 117.3° | 119.9° |
| O4 | C20 | H201 | H202 | 125.3° | 120.0° |
| O4 | C20 | H201 | H203 | 125.3° | 120.0° |
| O4 | C20 | H202 | H203 | 116.7° | 120.0° |
| H201 | C20 | H202 | H203 | 116.6° | 120.0° |
| H211 | C21 | H212 | H213 | 117.1° | 120.0° |
| H221 | C22 | H222 | H223 | 117.4° | 120.0° |
| O11 | C23 | H231 | H232 | 125.3° | 119.9° |
| O11 | C23 | H231 | H233 | 125.3° | 120.0° |
| O11 | C23 | H232 | H233 | 116.9° | 120.0° |
| H231 | C23 | H232 | H233 | 116.8° | 120.1° |
| O12 | C24 | H241 | H242 | 125.3° | 120.1° |
| O12 | C24 | H241 | H243 | 125.3° | 119.9° |
| O12 | C24 | H242 | H243 | 115.0° | 120.0° |
| H241 | C24 | H242 | H243 | 115.0° | 120.0° |
| C25 | C26 | C27 | H26 | 180.0° | 179.9° |
| C25 | C26 | C27 | C28 | 1.9° | 0.1° |
| C25 | C26 | C27 | H27 | 178.1° | 180.0° |
| C26 | C25 | C30 | C29 | 2.1° | 0.5° |
| C26 | C25 | C30 | H30 | 177.9° | 180.0° |
| C30 | C25 | C26 | C27 | 2.7° | 0.2° |
| C30 | C25 | C26 | H26 | 177.3° | 179.7° |
| C25 | C30 | C29 | C28 | 0.6° | 0.5° |
| C25 | C30 | C29 | H30 | 180.0° | 179.5° |
| C25 | C30 | C29 | H29 | 179.4° | 179.7° |
| C26 | C27 | C28 | H27 | 180.0° | 179.9° |
| C26 | C27 | C28 | C29 | 0.3° | 0.1° |
| C26 | C27 | C28 | H28 | 179.7° | 179.9° |
| H26 | C26 | C27 | C28 | 178.1° | 180.0° |
| H26 | C26 | C27 | H27 | 1.9° | 0.1° |
| C27 | C28 | C29 | H28 | 180.0° | 180.0° |
| C27 | C28 | C29 | C30 | 0.4° | 0.2° |
| C27 | C28 | C29 | H29 | 179.6° | 180.0° |
| H27 | C27 | C28 | C29 | 179.7° | 180.0° |
| H27 | C27 | C28 | H28 | 0.3° | 0.0° |
| C28 | C29 | C30 | H29 | 180.0° | 179.9° |
| C28 | C29 | C30 | H30 | 179.4° | 180.0° |
| H28 | C28 | C29 | C30 | 179.6° | 179.8° |
| H28 | C28 | C29 | H29 | 0.4° | 0.0° |
| H29 | C29 | C30 | H30 | 0.6° | 0.2° |
