TUD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.60Å | |
| C1 | C10 | sing | 1.53Å | 1.60Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.53Å | 1.56Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C3 | O3 | sing | 1.43Å | 1.46Å | |
| C3 | C4 | sing | 1.53Å | 1.58Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | C5 | sing | 1.53Å | 1.59Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.53Å | 1.61Å | |
| C5 | C10 | sing | 1.53Å | 1.64Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | C7 | sing | 1.53Å | 1.56Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C7 | O7 | sing | 1.43Å | 1.46Å | |
| C7 | C8 | sing | 1.53Å | 1.60Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| O7 | HO7 | sing | 0.97Å | 0.95Å | |
| C8 | C9 | sing | 1.54Å | 1.63Å | |
| C8 | C14 | sing | 1.52Å | 1.62Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | C10 | sing | 1.53Å | 1.65Å | |
| C9 | C11 | sing | 1.52Å | 1.64Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | C19 | sing | 1.53Å | 1.61Å | |
| C11 | C12 | sing | 1.54Å | 1.56Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | C13 | sing | 1.51Å | 1.62Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C13 | C14 | sing | 1.55Å | 1.53Å | |
| C13 | C17 | sing | 1.53Å | 1.54Å | |
| C13 | C18 | sing | 1.53Å | 1.64Å | |
| C14 | C15 | sing | 1.53Å | 1.58Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | C16 | sing | 1.55Å | 1.59Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C16 | C17 | sing | 1.55Å | 1.64Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C17 | C20 | sing | 1.53Å | 1.62Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H183 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H193 | sing | 1.09Å | 1.10Å | |
| C20 | C21 | sing | 1.53Å | 1.56Å | |
| C20 | C22 | sing | 1.53Å | 1.60Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H213 | sing | 1.09Å | 1.10Å | |
| C22 | C23 | sing | 1.53Å | 1.61Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C23 | C24 | sing | 1.51Å | 1.47Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| O25 | C24 | doub | 1.21Å | 1.35Å | |
| C24 | N26 | sing | 1.35Å | 1.25Å | |
| N26 | C25 | sing | 1.46Å | 1.47Å | |
| N26 | H26 | sing | 0.97Å | 1.00Å | |
| C25 | C26 | sing | 1.53Å | 1.55Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C26 | S27 | sing | 1.81Å | 1.44Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| S27 | O28 | doub | 1.42Å | 1.49Å | |
| S27 | O29 | doub | 1.42Å | 1.47Å | |
| S27 | O30 | sing | 1.52Å | 1.50Å | |
| O30 | H30 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C10 | 112.6° | 109.5° |
| C2 | C1 | H11 | 107.7° | 109.4° |
| C2 | C1 | H12 | 108.4° | 109.5° |
| C1 | C2 | C3 | 110.0° | 109.5° |
| C1 | C2 | H21 | 109.2° | 109.5° |
| C1 | C2 | H22 | 109.3° | 109.5° |
| C10 | C1 | H11 | 107.7° | 109.5° |
| C10 | C1 | H12 | 108.4° | 109.5° |
| C1 | C10 | C5 | 110.0° | 109.4° |
| C1 | C10 | C9 | 112.2° | 109.4° |
| C1 | C10 | C19 | 101.5° | 109.4° |
| H11 | C1 | H12 | 112.0° | 109.5° |
| C3 | C2 | H21 | 109.2° | 109.4° |
| C3 | C2 | H22 | 109.3° | 109.5° |
| C2 | C3 | O3 | 109.0° | 109.5° |
| C2 | C3 | C4 | 111.8° | 109.5° |
| C2 | C3 | H3 | 108.2° | 109.5° |
| H21 | C2 | H22 | 109.9° | 109.4° |
| O3 | C3 | C4 | 109.4° | 109.5° |
| O3 | C3 | H3 | 110.7° | 109.4° |
| C3 | O3 | HO3 | 109.5° | 106.8° |
| C4 | C3 | H3 | 107.8° | 109.5° |
| C3 | C4 | C5 | 110.7° | 109.5° |
| C3 | C4 | H41 | 108.8° | 109.5° |
| C3 | C4 | H42 | 109.1° | 109.5° |
| C5 | C4 | H41 | 108.8° | 109.5° |
| C5 | C4 | H42 | 109.0° | 109.5° |
| C4 | C5 | C6 | 114.1° | 109.4° |
| C4 | C5 | C10 | 111.1° | 109.4° |
| C4 | C5 | H5 | 105.0° | 109.5° |
| H41 | C4 | H42 | 110.5° | 109.4° |
| C6 | C5 | C10 | 109.4° | 109.5° |
| C6 | C5 | H5 | 106.9° | 109.5° |
| C5 | C6 | C7 | 114.0° | 109.5° |
| C5 | C6 | H61 | 107.0° | 109.5° |
| C5 | C6 | H62 | 108.0° | 109.5° |
| C10 | C5 | H5 | 110.2° | 109.5° |
| C5 | C10 | C9 | 107.9° | 110.2° |
| C5 | C10 | C19 | 109.2° | 109.5° |
| C7 | C6 | H61 | 107.0° | 109.5° |
| C7 | C6 | H62 | 108.0° | 109.4° |
| C6 | C7 | O7 | 115.3° | 109.5° |
| C6 | C7 | C8 | 111.2° | 109.5° |
| C6 | C7 | H7 | 103.9° | 109.4° |
| H61 | C6 | H62 | 113.0° | 109.5° |
| O7 | C7 | C8 | 109.0° | 109.5° |
| O7 | C7 | H7 | 106.3° | 109.5° |
| C7 | O7 | HO7 | 109.5° | 106.8° |
| C8 | C7 | H7 | 110.9° | 109.5° |
| C7 | C8 | C9 | 110.0° | 110.0° |
| C7 | C8 | C14 | 110.3° | 110.4° |
| C7 | C8 | H8 | 109.2° | 109.7° |
| C9 | C8 | C14 | 111.5° | 107.3° |
| C9 | C8 | H8 | 108.0° | 109.7° |
| C8 | C9 | C10 | 111.0° | 109.1° |
| C8 | C9 | C11 | 107.9° | 111.9° |
| C8 | C9 | H9 | 110.3° | 108.0° |
| C14 | C8 | H8 | 107.7° | 109.7° |
| C8 | C14 | C13 | 113.4° | 107.7° |
| C8 | C14 | C15 | 116.1° | 115.9° |
| C8 | C14 | H14 | 100.2° | 110.4° |
| C10 | C9 | C11 | 111.9° | 110.1° |
| C10 | C9 | H9 | 106.3° | 108.8° |
| C9 | C10 | C19 | 115.9° | 108.8° |
| C11 | C9 | H9 | 109.5° | 108.9° |
| C9 | C11 | C12 | 103.8° | 111.4° |
| C9 | C11 | H111 | 112.6° | 109.1° |
| C9 | C11 | H112 | 111.4° | 109.1° |
| C10 | C19 | H191 | 109.5° | 109.5° |
| C10 | C19 | H192 | 109.5° | 109.4° |
| C10 | C19 | H193 | 109.5° | 109.5° |
| C12 | C11 | H111 | 112.6° | 109.2° |
| C12 | C11 | H112 | 111.4° | 109.1° |
| C11 | C12 | C13 | 116.1° | 108.8° |
| C11 | C12 | H121 | 105.8° | 109.9° |
| C11 | C12 | H122 | 107.3° | 109.9° |
| H111 | C11 | H112 | 105.2° | 109.0° |
| C13 | C12 | H121 | 105.8° | 107.4° |
| C13 | C12 | H122 | 107.3° | 110.8° |
| C12 | C13 | C14 | 103.7° | 108.5° |
| C12 | C13 | C17 | 120.3° | 118.2° |
| C12 | C13 | C18 | 104.7° | 109.8° |
| H121 | C12 | H122 | 114.8° | 109.9° |
| C14 | C13 | C17 | 100.6° | 103.2° |
| C14 | C13 | C18 | 114.7° | 106.5° |
| C13 | C14 | C15 | 103.6° | 101.7° |
| C13 | C14 | H14 | 113.4° | 110.4° |
| C17 | C13 | C18 | 112.9° | 109.8° |
| C13 | C17 | C16 | 96.1° | 105.4° |
| C13 | C17 | C20 | 118.6° | 110.2° |
| C13 | C17 | H17 | 114.2° | 110.3° |
| C13 | C18 | H181 | 109.4° | 109.5° |
| C13 | C18 | H182 | 109.5° | 109.5° |
| C13 | C18 | H183 | 109.5° | 109.5° |
| C15 | C14 | H14 | 110.6° | 110.4° |
| C14 | C15 | C16 | 101.8° | 102.9° |
| C14 | C15 | H151 | 113.7° | 110.7° |
| C14 | C15 | H152 | 112.1° | 110.7° |
| C16 | C15 | H151 | 113.8° | 110.7° |
| C16 | C15 | H152 | 112.1° | 110.7° |
| C15 | C16 | C17 | 105.6° | 106.4° |
| C15 | C16 | H161 | 111.6° | 110.1° |
| C15 | C16 | H162 | 110.8° | 110.1° |
| H151 | C15 | H152 | 103.7° | 110.8° |
| C17 | C16 | H161 | 111.6° | 110.1° |
| C17 | C16 | H162 | 110.8° | 110.1° |
| C16 | C17 | C20 | 113.7° | 110.3° |
| C16 | C17 | H17 | 119.0° | 110.3° |
| H161 | C16 | H162 | 106.5° | 110.0° |
| C20 | C17 | H17 | 96.8° | 110.2° |
| C17 | C20 | C21 | 122.3° | 109.5° |
| C17 | C20 | C22 | 110.5° | 109.5° |
| C17 | C20 | H20 | 98.0° | 109.4° |
| H181 | C18 | H182 | 109.5° | 109.5° |
| H181 | C18 | H183 | 109.5° | 109.4° |
| H182 | C18 | H183 | 109.4° | 109.5° |
| H191 | C19 | H192 | 109.5° | 109.5° |
| H191 | C19 | H193 | 109.5° | 109.5° |
| H192 | C19 | H193 | 109.4° | 109.4° |
| C21 | C20 | C22 | 105.7° | 109.5° |
| C21 | C20 | H20 | 103.6° | 109.5° |
| C20 | C21 | H211 | 109.5° | 109.5° |
| C20 | C21 | H212 | 109.5° | 109.5° |
| C20 | C21 | H213 | 109.5° | 109.5° |
| C22 | C20 | H20 | 117.1° | 109.5° |
| C20 | C22 | C23 | 124.8° | 109.5° |
| C20 | C22 | H221 | 101.1° | 109.5° |
| C20 | C22 | H222 | 104.6° | 109.4° |
| H211 | C21 | H212 | 109.5° | 109.4° |
| H211 | C21 | H213 | 109.4° | 109.5° |
| H212 | C21 | H213 | 109.5° | 109.4° |
| C23 | C22 | H221 | 101.1° | 109.4° |
| C23 | C22 | H222 | 104.6° | 109.5° |
| C22 | C23 | C24 | 122.5° | 109.5° |
| C22 | C23 | H231 | 102.3° | 109.5° |
| C22 | C23 | H232 | 105.3° | 109.5° |
| H221 | C22 | H222 | 122.5° | 109.5° |
| C24 | C23 | H231 | 102.3° | 109.4° |
| C24 | C23 | H232 | 105.3° | 109.5° |
| C23 | C24 | O25 | 114.5° | 120.0° |
| C23 | C24 | N26 | 125.0° | 120.0° |
| H231 | C23 | H232 | 120.4° | 109.5° |
| O25 | C24 | N26 | 120.5° | 120.0° |
| C24 | N26 | C25 | 121.1° | 120.0° |
| C24 | N26 | H26 | 119.5° | 120.0° |
| C25 | N26 | H26 | 119.5° | 120.0° |
| N26 | C25 | C26 | 114.6° | 109.5° |
| N26 | C25 | H251 | 106.6° | 109.5° |
| N26 | C25 | H252 | 107.8° | 109.5° |
| C26 | C25 | H251 | 106.6° | 109.5° |
| C26 | C25 | H252 | 107.8° | 109.4° |
| C25 | C26 | S27 | 119.9° | 109.5° |
| C25 | C26 | H261 | 103.7° | 109.5° |
| C25 | C26 | H262 | 106.1° | 109.4° |
| H251 | C25 | H252 | 113.6° | 109.5° |
| S27 | C26 | H261 | 103.7° | 109.5° |
| S27 | C26 | H262 | 106.2° | 109.5° |
| C26 | S27 | O28 | 106.6° | 111.6° |
| C26 | S27 | O29 | 107.5° | 111.6° |
| C26 | S27 | O30 | 111.6° | 103.2° |
| H261 | C26 | H262 | 118.0° | 109.5° |
| O28 | S27 | O29 | 112.7° | 122.1° |
| O28 | S27 | O30 | 109.1° | 102.8° |
| O29 | S27 | O30 | 109.4° | 102.8° |
| S27 | O30 | H30 | 109.5° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C10 | H11 | 118.7° | 120.0° |
| C2 | C1 | C10 | H12 | 120.0° | 120.0° |
| C2 | C1 | H11 | H12 | 119.1° | 120.0° |
| C1 | C2 | C3 | H21 | 119.8° | 120.0° |
| C1 | C2 | C3 | H22 | 120.0° | 120.1° |
| C1 | C2 | H21 | H22 | 119.9° | 120.1° |
| C1 | C2 | C3 | O3 | 179.6° | 179.9° |
| C1 | C2 | C3 | C4 | 58.5° | 59.9° |
| C1 | C2 | C3 | H3 | 60.0° | 60.1° |
| C2 | C1 | C10 | C5 | 53.4° | 60.1° |
| C2 | C1 | C10 | C9 | 66.7° | 60.7° |
| C2 | C1 | C10 | C19 | 168.9° | 179.9° |
| C10 | C1 | H11 | H12 | 119.1° | 120.0° |
| C10 | C1 | C2 | C3 | 56.5° | 60.0° |
| C10 | C1 | C2 | H21 | 63.3° | 59.9° |
| C10 | C1 | C2 | H22 | 176.5° | 180.0° |
| C1 | C10 | C5 | C4 | 52.6° | 60.1° |
| C1 | C10 | C5 | C6 | 179.5° | 179.9° |
| C1 | C10 | C5 | C9 | 122.7° | 120.4° |
| C1 | C10 | C5 | C19 | 110.5° | 120.0° |
| C1 | C10 | C5 | H5 | 63.3° | 59.9° |
| C1 | C10 | C9 | C8 | 179.9° | 179.5° |
| C1 | C10 | C9 | C19 | 116.0° | 119.6° |
| C1 | C10 | C9 | C11 | 59.5° | 57.4° |
| C1 | C10 | C9 | H9 | 59.9° | 61.8° |
| C1 | C10 | C19 | H191 | 41.7° | 60.0° |
| C1 | C10 | C19 | H192 | 161.6° | 180.0° |
| C1 | C10 | C19 | H193 | 78.4° | 60.0° |
| H11 | C1 | C2 | C3 | 62.1° | 179.9° |
| H11 | C1 | C2 | H21 | 178.1° | 60.1° |
| H11 | C1 | C2 | H22 | 57.9° | 59.9° |
| H11 | C1 | C10 | C5 | 65.3° | 179.9° |
| H11 | C1 | C10 | C9 | 174.6° | 59.3° |
| H11 | C1 | C10 | C19 | 50.2° | 59.9° |
| H12 | C1 | C2 | C3 | 176.5° | 60.0° |
| H12 | C1 | C2 | H21 | 56.7° | 179.9° |
| H12 | C1 | C2 | H22 | 63.5° | 60.0° |
| H12 | C1 | C10 | C5 | 173.3° | 59.9° |
| H12 | C1 | C10 | C9 | 53.2° | 179.3° |
| H12 | C1 | C10 | C19 | 71.2° | 60.2° |
| C3 | C2 | H21 | H22 | 119.8° | 119.9° |
| C2 | C3 | O3 | C4 | 122.5° | 120.0° |
| C2 | C3 | O3 | H3 | 118.9° | 120.0° |
| C2 | C3 | C4 | H3 | 118.8° | 120.0° |
| C2 | C3 | O3 | HO3 | 40.2° | 60.0° |
| C2 | C3 | C4 | C5 | 59.0° | 59.9° |
| C2 | C3 | C4 | H41 | 60.5° | 60.1° |
| C2 | C3 | C4 | H42 | 179.0° | 180.0° |
| H21 | C2 | C3 | O3 | 59.8° | 59.9° |
| H21 | C2 | C3 | C4 | 61.3° | 60.1° |
| H21 | C2 | C3 | H3 | 179.8° | 179.9° |
| H22 | C2 | C3 | O3 | 60.4° | 60.0° |
| H22 | C2 | C3 | C4 | 178.5° | 180.0° |
| H22 | C2 | C3 | H3 | 60.0° | 60.0° |
| O3 | C3 | C4 | H3 | 120.4° | 119.9° |
| O3 | C3 | C4 | C5 | 179.8° | 180.0° |
| O3 | C3 | C4 | H41 | 60.3° | 60.0° |
| O3 | C3 | C4 | H42 | 60.2° | 60.0° |
| C4 | C3 | O3 | HO3 | 82.4° | 180.0° |
| C3 | C4 | C5 | H41 | 119.5° | 120.0° |
| C3 | C4 | C5 | H42 | 120.0° | 120.1° |
| C3 | C4 | H41 | H42 | 119.7° | 120.0° |
| C3 | C4 | C5 | C6 | 179.5° | 180.0° |
| C3 | C4 | C5 | C10 | 55.3° | 60.0° |
| C3 | C4 | C5 | H5 | 63.8° | 60.0° |
| H3 | C3 | O3 | HO3 | 159.0° | 60.1° |
| H3 | C3 | C4 | C5 | 59.7° | 60.1° |
| H3 | C3 | C4 | H41 | 179.2° | 179.9° |
| H3 | C3 | C4 | H42 | 60.2° | 59.9° |
| C5 | C4 | H41 | H42 | 119.6° | 120.0° |
| C4 | C5 | C6 | C10 | 125.1° | 119.9° |
| C4 | C5 | C6 | H5 | 115.6° | 120.0° |
| C4 | C5 | C10 | H5 | 115.9° | 120.0° |
| C4 | C5 | C6 | C7 | 67.2° | 60.2° |
| C4 | C5 | C6 | H61 | 50.8° | 59.9° |
| C4 | C5 | C6 | H62 | 172.8° | 179.8° |
| C4 | C5 | C10 | C9 | 70.1° | 60.3° |
| C4 | C5 | C10 | C19 | 163.2° | 179.9° |
| H41 | C4 | C5 | C6 | 60.1° | 60.0° |
| H41 | C4 | C5 | C10 | 64.1° | 60.0° |
| H41 | C4 | C5 | H5 | 176.7° | 180.0° |
| H42 | C4 | C5 | C6 | 60.5° | 59.9° |
| H42 | C4 | C5 | C10 | 175.3° | 179.9° |
| H42 | C4 | C5 | H5 | 56.2° | 60.1° |
| C6 | C5 | C10 | H5 | 117.2° | 120.0° |
| C5 | C6 | C7 | H61 | 118.0° | 120.0° |
| C5 | C6 | C7 | H62 | 120.0° | 120.0° |
| C5 | C6 | H61 | H62 | 118.7° | 120.0° |
| C5 | C6 | C7 | O7 | 67.9° | 60.0° |
| C5 | C6 | C7 | C8 | 56.8° | 60.0° |
| C5 | C6 | C7 | H7 | 176.1° | 180.0° |
| C6 | C5 | C10 | C9 | 56.8° | 59.7° |
| C6 | C5 | C10 | C19 | 70.0° | 60.0° |
| C10 | C5 | C6 | C7 | 57.9° | 59.8° |
| C10 | C5 | C6 | H61 | 175.9° | 179.8° |
| C10 | C5 | C6 | H62 | 62.1° | 60.2° |
| C5 | C10 | C9 | C8 | 58.6° | 59.1° |
| C5 | C10 | C9 | C19 | 122.8° | 120.1° |
| C5 | C10 | C9 | C11 | 179.2° | 177.8° |
| C5 | C10 | C9 | H9 | 61.4° | 58.5° |
| C5 | C10 | C19 | H191 | 157.7° | 59.9° |
| C5 | C10 | C19 | H192 | 82.3° | 60.1° |
| C5 | C10 | C19 | H193 | 37.7° | 180.0° |
| H5 | C5 | C6 | C7 | 177.2° | 179.8° |
| H5 | C5 | C6 | H61 | 64.8° | 60.2° |
| H5 | C5 | C6 | H62 | 57.2° | 59.8° |
| H5 | C5 | C10 | C9 | 174.0° | 179.7° |
| H5 | C5 | C10 | C19 | 47.2° | 60.0° |
| C7 | C6 | H61 | H62 | 118.8° | 119.9° |
| C6 | C7 | O7 | C8 | 125.9° | 120.0° |
| C6 | C7 | O7 | H7 | 114.5° | 120.0° |
| C6 | C7 | C8 | H7 | 115.0° | 120.0° |
| C6 | C7 | O7 | HO7 | 161.1° | 60.0° |
| C6 | C7 | C8 | C9 | 55.3° | 59.9° |
| C6 | C7 | C8 | C14 | 178.7° | 178.1° |
| C6 | C7 | C8 | H8 | 63.1° | 60.8° |
| H61 | C6 | C7 | O7 | 50.1° | 60.0° |
| H61 | C6 | C7 | C8 | 174.8° | 180.0° |
| H61 | C6 | C7 | H7 | 65.8° | 60.0° |
| H62 | C6 | C7 | O7 | 172.1° | 180.0° |
| H62 | C6 | C7 | C8 | 63.2° | 60.0° |
| H62 | C6 | C7 | H7 | 56.1° | 60.0° |
| O7 | C7 | C8 | H7 | 116.7° | 120.1° |
| O7 | C7 | C8 | C9 | 72.9° | 60.1° |
| O7 | C7 | C8 | C14 | 50.5° | 58.1° |
| O7 | C7 | C8 | H8 | 168.7° | 179.2° |
| C8 | C7 | O7 | HO7 | 35.3° | 180.0° |
| C7 | C8 | C9 | C14 | 122.7° | 120.1° |
| C7 | C8 | C9 | H8 | 119.1° | 120.8° |
| C7 | C8 | C14 | H8 | 119.1° | 121.1° |
| C7 | C8 | C9 | C10 | 57.7° | 59.3° |
| C7 | C8 | C9 | C11 | 179.4° | 178.7° |
| C7 | C8 | C9 | H9 | 59.8° | 58.9° |
| C7 | C8 | C14 | C13 | 179.4° | 176.3° |
| C7 | C8 | C14 | C15 | 59.6° | 63.3° |
| C7 | C8 | C14 | H14 | 59.4° | 63.1° |
| H7 | C7 | O7 | HO7 | 84.4° | 60.0° |
| H7 | C7 | C8 | C9 | 170.4° | 179.9° |
| H7 | C7 | C8 | C14 | 66.2° | 61.9° |
| H7 | C7 | C8 | H8 | 52.0° | 59.1° |
| C9 | C8 | C14 | H8 | 118.3° | 119.1° |
| C8 | C9 | C10 | C11 | 120.6° | 123.1° |
| C8 | C9 | C10 | H9 | 120.0° | 117.7° |
| C8 | C9 | C11 | H9 | 120.1° | 119.4° |
| C8 | C9 | C10 | C19 | 64.1° | 61.0° |
| C8 | C9 | C11 | C12 | 58.5° | 54.6° |
| C8 | C9 | C11 | H111 | 63.6° | 175.2° |
| C8 | C9 | C11 | H112 | 178.5° | 65.9° |
| C9 | C8 | C14 | C13 | 58.0° | 63.9° |
| C9 | C8 | C14 | C15 | 177.9° | 176.9° |
| C9 | C8 | C14 | H14 | 63.1° | 56.7° |
| C14 | C8 | C9 | C10 | 179.5° | 179.3° |
| C14 | C8 | C9 | C11 | 56.6° | 58.7° |
| C14 | C8 | C9 | H9 | 62.9° | 61.2° |
| C8 | C14 | C13 | C12 | 55.9° | 67.2° |
| C8 | C14 | C13 | C15 | 126.7° | 122.2° |
| C8 | C14 | C13 | H14 | 113.4° | 120.6° |
| C8 | C14 | C13 | C17 | 179.0° | 166.6° |
| C8 | C14 | C13 | C18 | 57.6° | 50.9° |
| C8 | C14 | C15 | H14 | 113.2° | 126.3° |
| C8 | C14 | C15 | C16 | 150.4° | 158.0° |
| C8 | C14 | C15 | H151 | 86.8° | 83.6° |
| C8 | C14 | C15 | H152 | 30.4° | 39.6° |
| H8 | C8 | C9 | C10 | 61.4° | 61.5° |
| H8 | C8 | C9 | C11 | 61.5° | 60.5° |
| H8 | C8 | C9 | H9 | 179.0° | 179.7° |
| H8 | C8 | C14 | C13 | 60.3° | 55.3° |
| H8 | C8 | C14 | C15 | 59.5° | 57.8° |
| H8 | C8 | C14 | H14 | 178.6° | 175.9° |
| C10 | C9 | C11 | H9 | 117.5° | 119.2° |
| C10 | C9 | C11 | C12 | 179.2° | 176.1° |
| C10 | C9 | C11 | H111 | 58.8° | 63.4° |
| C10 | C9 | C11 | H112 | 59.1° | 55.6° |
| C9 | C10 | C19 | H191 | 80.2° | 179.5° |
| C9 | C10 | C19 | H192 | 39.8° | 60.5° |
| C9 | C10 | C19 | H193 | 159.8° | 59.5° |
| C11 | C9 | C10 | C19 | 56.5° | 62.1° |
| C9 | C11 | C12 | H111 | 122.1° | 120.5° |
| C9 | C11 | C12 | H112 | 120.0° | 120.5° |
| C9 | C11 | H111 | H112 | 121.5° | 119.0° |
| C9 | C11 | C12 | C13 | 66.9° | 55.3° |
| C9 | C11 | C12 | H121 | 176.2° | 62.1° |
| C9 | C11 | C12 | H122 | 53.1° | 176.9° |
| H9 | C9 | C10 | C19 | 175.9° | 178.6° |
| H9 | C9 | C11 | C12 | 61.6° | 64.8° |
| H9 | C9 | C11 | H111 | 176.3° | 55.8° |
| H9 | C9 | C11 | H112 | 58.4° | 174.8° |
| C10 | C19 | H191 | H192 | 120.0° | 120.0° |
| C10 | C19 | H191 | H193 | 120.1° | 120.1° |
| C10 | C19 | H192 | H193 | 120.0° | 120.0° |
| C12 | C11 | H111 | H112 | 121.5° | 119.1° |
| C11 | C12 | C13 | H121 | 117.0° | 119.0° |
| C11 | C12 | C13 | H122 | 120.0° | 121.0° |
| C11 | C12 | H121 | H122 | 118.2° | 121.1° |
| C11 | C12 | C13 | C14 | 65.1° | 61.3° |
| C11 | C12 | C13 | C17 | 176.3° | 178.2° |
| C11 | C12 | C13 | C18 | 55.5° | 54.8° |
| H111 | C11 | C12 | C13 | 55.2° | 175.9° |
| H111 | C11 | C12 | H121 | 61.8° | 58.5° |
| H111 | C11 | C12 | H122 | 175.2° | 62.6° |
| H112 | C11 | C12 | C13 | 173.1° | 65.1° |
| H112 | C11 | C12 | H121 | 56.2° | 177.5° |
| H112 | C11 | C12 | H122 | 66.9° | 56.4° |
| C13 | C12 | H121 | H122 | 118.1° | 120.6° |
| C12 | C13 | C14 | C17 | 125.0° | 126.2° |
| C12 | C13 | C14 | C18 | 113.5° | 118.1° |
| C12 | C13 | C17 | C18 | 124.4° | 127.0° |
| C12 | C13 | C14 | C15 | 177.4° | 170.5° |
| C12 | C13 | C14 | H14 | 57.4° | 53.3° |
| C12 | C13 | C17 | C16 | 167.3° | 148.9° |
| C12 | C13 | C17 | C20 | 71.4° | 92.1° |
| C12 | C13 | C17 | H17 | 41.7° | 29.8° |
| C12 | C13 | C18 | H181 | 39.8° | 53.6° |
| C12 | C13 | C18 | H182 | 159.8° | 173.6° |
| C12 | C13 | C18 | H183 | 80.2° | 66.3° |
| H121 | C12 | C13 | C14 | 177.9° | 57.7° |
| H121 | C12 | C13 | C17 | 66.7° | 59.3° |
| H121 | C12 | C13 | C18 | 61.5° | 173.7° |
| H122 | C12 | C13 | C14 | 54.9° | 177.7° |
| H122 | C12 | C13 | C17 | 56.3° | 60.8° |
| H122 | C12 | C13 | C18 | 175.5° | 66.2° |
| C14 | C13 | C17 | C18 | 122.8° | 113.3° |
| C13 | C14 | C15 | H14 | 121.8° | 117.2° |
| C13 | C14 | C15 | C16 | 25.4° | 41.6° |
| C13 | C14 | C15 | H151 | 148.1° | 159.9° |
| C13 | C14 | C15 | H152 | 94.6° | 76.8° |
| C14 | C13 | C17 | C16 | 54.4° | 29.2° |
| C14 | C13 | C17 | C20 | 175.8° | 148.2° |
| C14 | C13 | C17 | H17 | 71.2° | 89.9° |
| C14 | C13 | C18 | H181 | 152.8° | 63.7° |
| C14 | C13 | C18 | H182 | 87.2° | 56.4° |
| C14 | C13 | C18 | H183 | 32.8° | 176.4° |
| C17 | C13 | C14 | C15 | 52.3° | 44.3° |
| C17 | C13 | C14 | H14 | 67.6° | 72.9° |
| C13 | C17 | C16 | C15 | 38.5° | 3.4° |
| C13 | C17 | C16 | C20 | 124.9° | 119.0° |
| C13 | C17 | C16 | H17 | 122.1° | 119.1° |
| C13 | C17 | C16 | H161 | 160.0° | 122.7° |
| C13 | C17 | C16 | H162 | 81.5° | 115.9° |
| C13 | C17 | C20 | H17 | 122.3° | 122.0° |
| C17 | C13 | C18 | H181 | 92.7° | 174.8° |
| C17 | C13 | C18 | H182 | 27.3° | 54.7° |
| C17 | C13 | C18 | H183 | 147.3° | 65.3° |
| C13 | C17 | C20 | C21 | 48.5° | 61.3° |
| C13 | C17 | C20 | C22 | 173.9° | 178.7° |
| C13 | C17 | C20 | H20 | 63.2° | 58.7° |
| C18 | C13 | C14 | C15 | 69.1° | 71.3° |
| C18 | C13 | C14 | H14 | 171.0° | 171.5° |
| C18 | C13 | C17 | C16 | 68.3° | 84.1° |
| C18 | C13 | C17 | C20 | 53.0° | 34.9° |
| C18 | C13 | C17 | H17 | 166.0° | 156.8° |
| C13 | C18 | H181 | H182 | 120.0° | 120.1° |
| C13 | C18 | H181 | H183 | 120.0° | 120.0° |
| C13 | C18 | H182 | H183 | 120.0° | 120.0° |
| C14 | C15 | C16 | H151 | 122.8° | 118.3° |
| C14 | C15 | C16 | H152 | 120.0° | 118.4° |
| C14 | C15 | H151 | H152 | 122.0° | 123.2° |
| C14 | C15 | C16 | C17 | 8.6° | 24.0° |
| C14 | C15 | C16 | H161 | 130.1° | 95.3° |
| C14 | C15 | C16 | H162 | 111.4° | 143.2° |
| H14 | C14 | C15 | C16 | 96.4° | 75.6° |
| H14 | C14 | C15 | H151 | 26.4° | 42.7° |
| H14 | C14 | C15 | H152 | 143.6° | 166.0° |
| C16 | C15 | H151 | H152 | 122.0° | 123.3° |
| C15 | C16 | C17 | H161 | 121.4° | 119.3° |
| C15 | C16 | C17 | H162 | 120.0° | 119.3° |
| C15 | C16 | H161 | H162 | 121.0° | 121.5° |
| C15 | C16 | C17 | C20 | 163.5° | 122.4° |
| C15 | C16 | C17 | H17 | 83.5° | 115.6° |
| H151 | C15 | C16 | C17 | 114.1° | 142.3° |
| H151 | C15 | C16 | H161 | 7.3° | 23.0° |
| H151 | C15 | C16 | H162 | 125.8° | 98.4° |
| H152 | C15 | C16 | C17 | 128.6° | 94.4° |
| H152 | C15 | C16 | H161 | 109.9° | 146.3° |
| H152 | C15 | C16 | H162 | 8.6° | 24.9° |
| C17 | C16 | H161 | H162 | 121.1° | 121.5° |
| C16 | C17 | C20 | H17 | 125.8° | 122.0° |
| C16 | C17 | C20 | C21 | 160.4° | 177.3° |
| C16 | C17 | C20 | C22 | 74.3° | 62.7° |
| C16 | C17 | C20 | H20 | 48.7° | 57.3° |
| H161 | C16 | C17 | C20 | 75.1° | 118.3° |
| H161 | C16 | C17 | H17 | 37.9° | 3.6° |
| H162 | C16 | C17 | C20 | 43.5° | 3.1° |
| H162 | C16 | C17 | H17 | 156.5° | 125.1° |
| C17 | C20 | C21 | C22 | 127.5° | 120.0° |
| C17 | C20 | C21 | H20 | 108.8° | 120.0° |
| C17 | C20 | C22 | H20 | 111.0° | 119.9° |
| C17 | C20 | C21 | H211 | 26.3° | 60.0° |
| C17 | C20 | C21 | H212 | 93.7° | 60.0° |
| C17 | C20 | C21 | H213 | 146.3° | 180.0° |
| C17 | C20 | C22 | C23 | 51.0° | 175.0° |
| C17 | C20 | C22 | H221 | 61.0° | 55.0° |
| C17 | C20 | C22 | H222 | 170.9° | 65.0° |
| H17 | C17 | C20 | C21 | 73.8° | 60.7° |
| H17 | C17 | C20 | C22 | 51.5° | 59.4° |
| H17 | C17 | C20 | H20 | 174.5° | 179.3° |
| H181 | C18 | H182 | H183 | 120.0° | 119.9° |
| H191 | C19 | H192 | H193 | 120.0° | 120.0° |
| C21 | C20 | C22 | H20 | 114.7° | 120.0° |
| C20 | C21 | H211 | H212 | 120.0° | 120.0° |
| C20 | C21 | H211 | H213 | 120.0° | 120.0° |
| C20 | C21 | H212 | H213 | 120.0° | 120.0° |
| C21 | C20 | C22 | C23 | 83.3° | 65.0° |
| C21 | C20 | C22 | H221 | 164.8° | 175.0° |
| C21 | C20 | C22 | H222 | 36.7° | 55.0° |
| C22 | C20 | C21 | H211 | 153.8° | 60.0° |
| C22 | C20 | C21 | H212 | 33.8° | 180.0° |
| C22 | C20 | C21 | H213 | 86.2° | 60.0° |
| C20 | C22 | C23 | H221 | 111.9° | 120.0° |
| C20 | C22 | C23 | H222 | 120.0° | 120.0° |
| C20 | C22 | H221 | H222 | 115.5° | 120.0° |
| C20 | C22 | C23 | C24 | 160.4° | 179.9° |
| C20 | C22 | C23 | H231 | 86.2° | 60.0° |
| C20 | C22 | C23 | H232 | 40.4° | 60.0° |
| H20 | C20 | C21 | H211 | 82.5° | 179.9° |
| H20 | C20 | C21 | H212 | 157.5° | 60.0° |
| H20 | C20 | C21 | H213 | 37.5° | 60.0° |
| H20 | C20 | C22 | C23 | 162.0° | 55.0° |
| H20 | C20 | C22 | H221 | 50.0° | 65.0° |
| H20 | C20 | C22 | H222 | 78.1° | 175.0° |
| H211 | C21 | H212 | H213 | 119.9° | 120.0° |
| C23 | C22 | H221 | H222 | 115.5° | 120.0° |
| C22 | C23 | C24 | H231 | 113.4° | 120.0° |
| C22 | C23 | C24 | H232 | 120.0° | 120.0° |
| C22 | C23 | H231 | H232 | 116.2° | 120.0° |
| C22 | C23 | C24 | O25 | 58.8° | 0.1° |
| C22 | C23 | C24 | N26 | 121.3° | 180.0° |
| H221 | C22 | C23 | C24 | 48.5° | 60.0° |
| H221 | C22 | C23 | H231 | 161.9° | 180.0° |
| H221 | C22 | C23 | H232 | 71.5° | 60.0° |
| H222 | C22 | C23 | C24 | 79.6° | 60.0° |
| H222 | C22 | C23 | H231 | 33.8° | 60.0° |
| H222 | C22 | C23 | H232 | 160.4° | 180.0° |
| C24 | C23 | H231 | H232 | 116.2° | 120.0° |
| C23 | C24 | O25 | N26 | 179.9° | 180.0° |
| C23 | C24 | N26 | C25 | 179.7° | 180.0° |
| C23 | C24 | N26 | H26 | 0.3° | 0.0° |
| H231 | C23 | C24 | O25 | 54.6° | 120.0° |
| H231 | C23 | C24 | N26 | 125.3° | 60.0° |
| H232 | C23 | C24 | O25 | 178.8° | 120.0° |
| H232 | C23 | C24 | N26 | 1.3° | 60.0° |
| O25 | C24 | N26 | C25 | 0.2° | 0.0° |
| O25 | C24 | N26 | H26 | 179.8° | 180.0° |
| C24 | N26 | C25 | H26 | 180.0° | 180.0° |
| C24 | N26 | C25 | C26 | 164.5° | 180.0° |
| C24 | N26 | C25 | H251 | 46.8° | 60.0° |
| C24 | N26 | C25 | H252 | 75.5° | 60.0° |
| N26 | C25 | C26 | H251 | 117.7° | 120.0° |
| N26 | C25 | C26 | H252 | 120.0° | 120.0° |
| N26 | C25 | H251 | H252 | 118.6° | 120.0° |
| N26 | C25 | C26 | S27 | 179.5° | 180.0° |
| N26 | C25 | C26 | H261 | 64.6° | 60.0° |
| N26 | C25 | C26 | H262 | 60.4° | 60.0° |
| H26 | N26 | C25 | C26 | 15.5° | 0.0° |
| H26 | N26 | C25 | H251 | 133.2° | 120.0° |
| H26 | N26 | C25 | H252 | 104.5° | 120.0° |
| C26 | C25 | H251 | H252 | 118.6° | 119.9° |
| C25 | C26 | S27 | H261 | 115.0° | 120.0° |
| C25 | C26 | S27 | H262 | 120.0° | 119.9° |
| C25 | C26 | H261 | H262 | 117.0° | 119.9° |
| C25 | C26 | S27 | O28 | 179.2° | 70.3° |
| C25 | C26 | S27 | O29 | 59.8° | 70.3° |
| C25 | C26 | S27 | O30 | 60.2° | 180.0° |
| H251 | C25 | C26 | S27 | 62.8° | 60.0° |
| H251 | C25 | C26 | H261 | 177.7° | 180.0° |
| H251 | C25 | C26 | H262 | 57.3° | 60.0° |
| H252 | C25 | C26 | S27 | 59.5° | 60.0° |
| H252 | C25 | C26 | H261 | 55.4° | 60.0° |
| H252 | C25 | C26 | H262 | 179.5° | 180.0° |
| S27 | C26 | H261 | H262 | 117.0° | 120.1° |
| C26 | S27 | O28 | O29 | 117.6° | 135.8° |
| C26 | S27 | O28 | O30 | 120.6° | 110.0° |
| C26 | S27 | O29 | O30 | 121.3° | 110.0° |
| C26 | S27 | O30 | H30 | 145.1° | 180.0° |
| H261 | C26 | S27 | O28 | 65.8° | 49.7° |
| H261 | C26 | S27 | O29 | 55.2° | 169.7° |
| H261 | C26 | S27 | O30 | 175.2° | 60.0° |
| H262 | C26 | S27 | O28 | 59.2° | 169.8° |
| H262 | C26 | S27 | O29 | 179.8° | 49.7° |
| H262 | C26 | S27 | O30 | 59.8° | 60.1° |
| O28 | S27 | O29 | O30 | 121.6° | 114.3° |
| O28 | S27 | O30 | H30 | 27.6° | 63.8° |
| O29 | S27 | O30 | H30 | 96.1° | 63.8° |
