SA1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O2 | sing | 1.43Å | 1.42Å | |
| C1 | C20 | sing | 1.54Å | 1.49Å | |
| C1 | H11A | sing | 1.09Å | 1.10Å | |
| C1 | H12A | sing | 1.09Å | 1.10Å | |
| O2 | C3 | sing | 1.43Å | 1.45Å | |
| C3 | C4 | sing | 1.53Å | 1.58Å | |
| C3 | C5 | sing | 1.56Å | 1.53Å | |
| C3 | C9 | sing | 1.55Å | 1.54Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| C4 | H43 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| C5 | C20 | sing | 1.54Å | 1.51Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | O7 | doub | 1.21Å | 1.23Å | |
| C6 | N8 | sing | 1.34Å | 1.34Å | |
| N8 | C9 | sing | 1.51Å | 1.49Å | |
| N8 | HN8 | sing | 0.97Å | 1.00Å | |
| C9 | C10 | sing | 1.53Å | 1.57Å | |
| C9 | C18 | sing | 1.51Å | 1.48Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C10 | O17 | sing | 1.43Å | 1.48Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | C12 | sing | 1.50Å | 1.52Å | |
| C11 | C16 | sing | 1.53Å | 1.56Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | C13 | doub | 1.29Å | 1.37Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | sing | 1.50Å | 1.51Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | C15 | sing | 1.53Å | 1.55Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C15 | C16 | sing | 1.53Å | 1.51Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| O17 | HO17 | sing | 0.97Å | 0.95Å | |
| C18 | O19 | doub | 1.21Å | 1.22Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C1 | C20 | 105.6° | 107.9° |
| O2 | C1 | H11A | 111.6° | 109.8° |
| O2 | C1 | H12A | 110.8° | 109.7° |
| C1 | O2 | C3 | 110.3° | 109.4° |
| C20 | C1 | H11A | 111.6° | 109.8° |
| C20 | C1 | H12A | 110.8° | 109.7° |
| C1 | C20 | C5 | 104.1° | 105.0° |
| C1 | C20 | H201 | 112.5° | 110.3° |
| C1 | C20 | H202 | 111.3° | 110.4° |
| H11A | C1 | H12A | 106.5° | 109.9° |
| O2 | C3 | C4 | 111.0° | 113.2° |
| O2 | C3 | C5 | 97.8° | 105.3° |
| O2 | C3 | C9 | 107.3° | 108.6° |
| C4 | C3 | C5 | 116.6° | 113.5° |
| C4 | C3 | C9 | 115.1° | 113.3° |
| C3 | C4 | H41 | 109.4° | 109.5° |
| C3 | C4 | H42 | 109.4° | 109.5° |
| C3 | C4 | H43 | 109.5° | 109.5° |
| C5 | C3 | C9 | 107.4° | 102.1° |
| C3 | C5 | C6 | 100.0° | 104.6° |
| C3 | C5 | C20 | 105.2° | 103.6° |
| C3 | C5 | H5 | 119.2° | 112.8° |
| C3 | C9 | N8 | 97.3° | 104.3° |
| C3 | C9 | C10 | 117.9° | 110.6° |
| C3 | C9 | C18 | 113.1° | 111.0° |
| H41 | C4 | H42 | 109.5° | 109.4° |
| H41 | C4 | H43 | 109.5° | 109.4° |
| H42 | C4 | H43 | 109.5° | 109.5° |
| C6 | C5 | C20 | 113.3° | 109.9° |
| C6 | C5 | H5 | 111.9° | 112.6° |
| C5 | C6 | O7 | 124.4° | 124.9° |
| C5 | C6 | N8 | 109.0° | 110.2° |
| C20 | C5 | H5 | 107.3° | 112.7° |
| C5 | C20 | H201 | 112.4° | 110.3° |
| C5 | C20 | H202 | 111.3° | 110.4° |
| O7 | C6 | N8 | 126.6° | 124.9° |
| C6 | N8 | C9 | 115.7° | 111.2° |
| C6 | N8 | HN8 | 122.1° | 124.4° |
| C9 | N8 | HN8 | 122.1° | 124.4° |
| N8 | C9 | C10 | 105.5° | 110.3° |
| N8 | C9 | C18 | 108.1° | 110.2° |
| C10 | C9 | C18 | 112.8° | 110.3° |
| C9 | C10 | C11 | 123.3° | 109.5° |
| C9 | C10 | O17 | 106.7° | 109.5° |
| C9 | C10 | H10 | 101.5° | 109.5° |
| C9 | C18 | O19 | 119.3° | 120.0° |
| C9 | C18 | H18 | 120.4° | 120.0° |
| C11 | C10 | O17 | 108.7° | 109.5° |
| C11 | C10 | H10 | 99.1° | 109.4° |
| C10 | C11 | C12 | 111.0° | 109.4° |
| C10 | C11 | C16 | 114.9° | 109.4° |
| C10 | C11 | H11 | 104.1° | 109.4° |
| O17 | C10 | H10 | 118.3° | 109.5° |
| C10 | O17 | HO17 | 109.5° | 106.8° |
| C12 | C11 | C16 | 108.0° | 110.0° |
| C12 | C11 | H11 | 111.6° | 109.4° |
| C11 | C12 | C13 | 121.7° | 124.3° |
| C11 | C12 | H12 | 119.1° | 117.8° |
| C16 | C11 | H11 | 107.3° | 109.3° |
| C11 | C16 | C15 | 111.5° | 108.5° |
| C11 | C16 | H161 | 108.3° | 109.6° |
| C11 | C16 | H162 | 108.8° | 109.7° |
| C13 | C12 | H12 | 119.1° | 117.9° |
| C12 | C13 | C14 | 124.9° | 124.0° |
| C12 | C13 | H13 | 117.5° | 118.1° |
| C14 | C13 | H13 | 117.5° | 117.9° |
| C13 | C14 | C15 | 111.8° | 110.1° |
| C13 | C14 | H141 | 108.2° | 109.4° |
| C13 | C14 | H142 | 108.7° | 109.4° |
| C15 | C14 | H141 | 108.1° | 109.3° |
| C15 | C14 | H142 | 108.7° | 109.3° |
| C14 | C15 | C16 | 108.8° | 108.4° |
| C14 | C15 | H151 | 109.8° | 109.7° |
| C14 | C15 | H152 | 109.7° | 109.6° |
| H141 | C14 | H142 | 111.3° | 109.3° |
| C16 | C15 | H151 | 109.9° | 109.6° |
| C16 | C15 | H152 | 109.7° | 109.6° |
| C15 | C16 | H161 | 108.4° | 109.7° |
| C15 | C16 | H162 | 108.8° | 109.6° |
| H151 | C15 | H152 | 109.0° | 109.8° |
| H161 | C16 | H162 | 111.0° | 109.8° |
| O19 | C18 | H18 | 120.3° | 120.0° |
| H201 | C20 | H202 | 105.4° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C1 | C20 | H11A | 121.5° | 119.6° |
| O2 | C1 | C20 | H12A | 120.0° | 119.5° |
| O2 | C1 | H11A | H12A | 121.0° | 120.8° |
| C1 | O2 | C3 | C4 | 82.2° | 94.2° |
| C1 | O2 | C3 | C5 | 40.2° | 30.3° |
| C1 | O2 | C3 | C9 | 151.2° | 139.0° |
| O2 | C1 | C20 | C5 | 0.4° | 1.8° |
| O2 | C1 | C20 | H201 | 121.6° | 120.6° |
| O2 | C1 | C20 | H202 | 120.4° | 117.2° |
| C20 | C1 | H11A | H12A | 121.1° | 120.7° |
| C20 | C1 | O2 | C3 | 26.8° | 20.4° |
| C1 | C20 | C5 | C3 | 23.9° | 15.4° |
| C1 | C20 | C5 | C6 | 84.2° | 95.8° |
| C1 | C20 | C5 | H201 | 122.0° | 118.8° |
| C1 | C20 | C5 | H202 | 120.0° | 118.9° |
| C1 | C20 | C5 | H5 | 151.8° | 137.7° |
| C1 | C20 | H201 | H202 | 121.4° | 122.2° |
| H11A | C1 | O2 | C3 | 94.7° | 99.3° |
| H11A | C1 | C20 | C5 | 121.1° | 117.9° |
| H11A | C1 | C20 | H201 | 116.9° | 0.9° |
| H11A | C1 | C20 | H202 | 1.1° | 123.2° |
| H12A | C1 | O2 | C3 | 146.9° | 139.9° |
| H12A | C1 | C20 | C5 | 120.4° | 121.3° |
| H12A | C1 | C20 | H201 | 1.6° | 119.9° |
| H12A | C1 | C20 | H202 | 119.7° | 2.4° |
| O2 | C3 | C4 | C5 | 110.8° | 120.0° |
| O2 | C3 | C4 | C9 | 122.1° | 124.2° |
| O2 | C3 | C5 | C9 | 110.9° | 113.4° |
| O2 | C3 | C4 | H41 | 169.1° | 58.4° |
| O2 | C3 | C4 | H42 | 70.9° | 178.3° |
| O2 | C3 | C4 | H43 | 49.1° | 61.6° |
| O2 | C3 | C5 | C6 | 79.7° | 87.4° |
| O2 | C3 | C5 | C20 | 37.9° | 27.7° |
| O2 | C3 | C5 | H5 | 158.2° | 149.8° |
| O2 | C3 | C9 | N8 | 73.5° | 85.0° |
| O2 | C3 | C9 | C10 | 174.6° | 156.4° |
| O2 | C3 | C9 | C18 | 39.8° | 33.6° |
| C4 | C3 | C5 | C9 | 130.8° | 122.3° |
| C3 | C4 | H41 | H42 | 120.0° | 120.0° |
| C3 | C4 | H41 | H43 | 120.0° | 120.0° |
| C3 | C4 | H42 | H43 | 120.0° | 120.1° |
| C4 | C3 | C5 | C6 | 162.0° | 148.2° |
| C4 | C3 | C5 | C20 | 80.4° | 96.7° |
| C4 | C3 | C5 | H5 | 39.9° | 25.5° |
| C4 | C3 | C9 | N8 | 162.4° | 148.3° |
| C4 | C3 | C9 | C10 | 50.5° | 29.8° |
| C4 | C3 | C9 | C18 | 84.2° | 93.0° |
| C5 | C3 | C4 | H41 | 80.1° | 61.6° |
| C5 | C3 | C4 | H42 | 39.9° | 58.4° |
| C5 | C3 | C4 | H43 | 159.9° | 178.4° |
| C3 | C5 | C6 | C20 | 111.4° | 110.6° |
| C3 | C5 | C6 | H5 | 127.2° | 122.9° |
| C3 | C5 | C20 | H5 | 127.9° | 122.3° |
| C3 | C5 | C6 | O7 | 160.8° | 163.1° |
| C3 | C5 | C6 | N8 | 18.9° | 16.9° |
| C5 | C3 | C9 | N8 | 30.8° | 25.9° |
| C5 | C3 | C9 | C10 | 81.1° | 92.6° |
| C5 | C3 | C9 | C18 | 144.1° | 144.6° |
| C3 | C5 | C20 | H201 | 146.0° | 103.4° |
| C3 | C5 | C20 | H202 | 96.0° | 134.3° |
| C9 | C3 | C4 | H41 | 47.0° | 177.4° |
| C9 | C3 | C4 | H42 | 167.0° | 57.5° |
| C9 | C3 | C4 | H43 | 73.0° | 62.6° |
| C9 | C3 | C5 | C6 | 31.2° | 26.0° |
| C9 | C3 | C5 | C20 | 148.8° | 141.1° |
| C9 | C3 | C5 | H5 | 90.9° | 96.8° |
| C3 | C9 | N8 | C6 | 19.7° | 17.3° |
| C3 | C9 | N8 | C10 | 121.7° | 118.8° |
| C3 | C9 | N8 | C18 | 117.3° | 119.2° |
| C3 | C9 | N8 | HN8 | 160.3° | 162.9° |
| C3 | C9 | C10 | C18 | 134.9° | 123.2° |
| C3 | C9 | C10 | C11 | 152.5° | 168.0° |
| C3 | C9 | C10 | O17 | 26.0° | 48.0° |
| C3 | C9 | C10 | H10 | 98.5° | 72.1° |
| C3 | C9 | C18 | O19 | 120.2° | 108.6° |
| C3 | C9 | C18 | H18 | 59.8° | 71.4° |
| H41 | C4 | H42 | H43 | 120.0° | 119.9° |
| C6 | C5 | C20 | H5 | 123.9° | 126.5° |
| C5 | C6 | O7 | N8 | 179.6° | 180.0° |
| C5 | C6 | N8 | C9 | 0.8° | 0.2° |
| C5 | C6 | N8 | HN8 | 179.3° | 180.0° |
| C6 | C5 | C20 | H201 | 37.8° | 145.4° |
| C6 | C5 | C20 | H202 | 155.8° | 23.1° |
| C20 | C5 | C6 | O7 | 49.4° | 52.5° |
| C20 | C5 | C6 | N8 | 130.2° | 127.5° |
| C5 | C20 | H201 | H202 | 121.4° | 122.3° |
| H5 | C5 | C6 | O7 | 72.0° | 74.0° |
| H5 | C5 | C6 | N8 | 108.4° | 106.0° |
| H5 | C5 | C20 | H201 | 86.2° | 18.9° |
| H5 | C5 | C20 | H202 | 31.8° | 103.4° |
| O7 | C6 | N8 | C9 | 179.6° | 179.8° |
| O7 | C6 | N8 | HN8 | 0.4° | 0.0° |
| C6 | N8 | C9 | HN8 | 180.0° | 179.8° |
| C6 | N8 | C9 | C10 | 102.0° | 101.5° |
| C6 | N8 | C9 | C18 | 137.0° | 136.5° |
| N8 | C9 | C10 | C18 | 117.8° | 122.0° |
| N8 | C9 | C10 | C11 | 45.2° | 53.1° |
| N8 | C9 | C10 | O17 | 81.3° | 66.9° |
| N8 | C9 | C10 | H10 | 154.3° | 173.1° |
| N8 | C9 | C18 | O19 | 13.6° | 6.4° |
| N8 | C9 | C18 | H18 | 166.4° | 173.6° |
| HN8 | N8 | C9 | C10 | 77.9° | 78.3° |
| HN8 | N8 | C9 | C18 | 43.0° | 43.7° |
| C9 | C10 | C11 | O17 | 125.7° | 120.0° |
| C9 | C10 | C11 | H10 | 110.2° | 119.9° |
| C9 | C10 | O17 | H10 | 113.3° | 120.0° |
| C9 | C10 | C11 | C12 | 176.9° | 174.2° |
| C9 | C10 | C11 | C16 | 54.1° | 65.4° |
| C9 | C10 | C11 | H11 | 63.0° | 54.4° |
| C9 | C10 | O17 | HO17 | 34.0° | 60.0° |
| C10 | C9 | C18 | O19 | 102.6° | 128.4° |
| C10 | C9 | C18 | H18 | 77.4° | 51.6° |
| C18 | C9 | C10 | C11 | 72.6° | 68.8° |
| C18 | C9 | C10 | O17 | 160.9° | 171.2° |
| C18 | C9 | C10 | H10 | 36.4° | 51.1° |
| C9 | C18 | O19 | H18 | 180.0° | 180.0° |
| C11 | C10 | O17 | H10 | 111.8° | 120.0° |
| C10 | C11 | C12 | C16 | 126.7° | 120.1° |
| C10 | C11 | C12 | H11 | 115.6° | 119.8° |
| C10 | C11 | C16 | H11 | 115.2° | 119.8° |
| C10 | C11 | C12 | C13 | 148.6° | 137.5° |
| C10 | C11 | C12 | H12 | 31.4° | 42.8° |
| C10 | C11 | C16 | C15 | 179.9° | 169.6° |
| C10 | C11 | C16 | H161 | 60.8° | 70.7° |
| C10 | C11 | C16 | H162 | 60.1° | 49.9° |
| C11 | C10 | O17 | HO17 | 168.9° | 60.0° |
| O17 | C10 | C11 | C12 | 57.4° | 54.2° |
| O17 | C10 | C11 | C16 | 179.8° | 174.6° |
| O17 | C10 | C11 | H11 | 62.7° | 65.6° |
| H10 | C10 | C11 | C12 | 66.7° | 65.9° |
| H10 | C10 | C11 | C16 | 56.1° | 54.6° |
| H10 | C10 | C11 | H11 | 173.2° | 174.3° |
| H10 | C10 | O17 | HO17 | 79.3° | 180.0° |
| C12 | C11 | C16 | H11 | 120.4° | 120.1° |
| C11 | C12 | C13 | H12 | 180.0° | 179.7° |
| C11 | C12 | C13 | C14 | 0.1° | 0.8° |
| C11 | C12 | C13 | H13 | 179.9° | 179.3° |
| C12 | C11 | C16 | C15 | 55.5° | 49.5° |
| C12 | C11 | C16 | H161 | 63.6° | 169.2° |
| C12 | C11 | C16 | H162 | 175.5° | 70.2° |
| C16 | C11 | C12 | C13 | 21.9° | 17.4° |
| C16 | C11 | C12 | H12 | 158.1° | 162.9° |
| C11 | C16 | C15 | C14 | 66.5° | 67.4° |
| C11 | C16 | C15 | H161 | 119.1° | 119.7° |
| C11 | C16 | C15 | H162 | 120.0° | 119.7° |
| C11 | C16 | C15 | H151 | 53.7° | 52.2° |
| C11 | C16 | C15 | H152 | 173.5° | 172.9° |
| C11 | C16 | H161 | H162 | 119.4° | 120.5° |
| H11 | C11 | C12 | C13 | 95.8° | 102.7° |
| H11 | C11 | C12 | H12 | 84.2° | 77.0° |
| H11 | C11 | C16 | C15 | 64.9° | 70.6° |
| H11 | C11 | C16 | H161 | 176.0° | 49.1° |
| H11 | C11 | C16 | H162 | 55.1° | 169.7° |
| C12 | C13 | C14 | H13 | 180.0° | 179.8° |
| C12 | C13 | C14 | C15 | 9.1° | 17.3° |
| C12 | C13 | C14 | H141 | 128.1° | 137.5° |
| C12 | C13 | C14 | H142 | 110.8° | 102.8° |
| H12 | C12 | C13 | C14 | 179.9° | 179.5° |
| H12 | C12 | C13 | H13 | 0.1° | 0.3° |
| C13 | C14 | C15 | H141 | 119.0° | 120.2° |
| C13 | C14 | C15 | H142 | 120.0° | 120.2° |
| C13 | C14 | H141 | H142 | 119.4° | 119.7° |
| C13 | C14 | C15 | C16 | 40.8° | 49.4° |
| C13 | C14 | C15 | H151 | 79.5° | 70.2° |
| C13 | C14 | C15 | H152 | 160.8° | 169.1° |
| H13 | C13 | C14 | C15 | 170.9° | 162.9° |
| H13 | C13 | C14 | H141 | 51.9° | 42.7° |
| H13 | C13 | C14 | H142 | 69.1° | 77.0° |
| C15 | C14 | H141 | H142 | 119.4° | 119.6° |
| C14 | C15 | C16 | H151 | 120.3° | 119.7° |
| C14 | C15 | C16 | H152 | 120.0° | 119.7° |
| C14 | C15 | H151 | H152 | 120.2° | 120.6° |
| C14 | C15 | C16 | H161 | 52.6° | 172.9° |
| C14 | C15 | C16 | H162 | 173.4° | 52.3° |
| H141 | C14 | C15 | C16 | 159.8° | 169.6° |
| H141 | C14 | C15 | H151 | 39.5° | 50.0° |
| H141 | C14 | C15 | H152 | 80.2° | 70.7° |
| H142 | C14 | C15 | C16 | 79.2° | 70.8° |
| H142 | C14 | C15 | H151 | 160.5° | 169.6° |
| H142 | C14 | C15 | H152 | 40.8° | 48.9° |
| C16 | C15 | H151 | H152 | 120.2° | 120.5° |
| C15 | C16 | H161 | H162 | 119.4° | 120.5° |
| H151 | C15 | C16 | H161 | 172.9° | 67.4° |
| H151 | C15 | C16 | H162 | 66.3° | 172.0° |
| H152 | C15 | C16 | H161 | 67.4° | 53.2° |
| H152 | C15 | C16 | H162 | 53.5° | 67.4° |
