A1C3S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C03 | sing | 1.53Å | 1.55Å | |
| C02 | C22 | sing | 1.51Å | 1.50Å | |
| C02 | O01 | sing | 1.43Å | 1.38Å | |
| C03 | C04 | sing | 1.54Å | 1.47Å | |
| C03 | C20 | sing | 1.54Å | 1.52Å | |
| C04 | C05 | sing | 1.53Å | 1.60Å | |
| C04 | C18 | sing | 1.52Å | 1.53Å | |
| C05 | C06 | sing | 1.51Å | 1.54Å | |
| C06 | C07 | doub | 1.38Å | 1.33Å | Aromatic |
| C06 | C17 | sing | 1.38Å | 1.53Å | Aromatic |
| C07 | C08 | sing | 1.39Å | 1.52Å | Aromatic |
| C08 | C11 | doub | 1.39Å | 1.31Å | Aromatic |
| C08 | O09 | sing | 1.36Å | 1.40Å | |
| C10 | O09 | sing | 1.43Å | 1.40Å | |
| C11 | C14 | sing | 1.39Å | 1.51Å | Aromatic |
| C11 | O12 | sing | 1.36Å | 1.43Å | |
| C13 | O12 | sing | 1.43Å | 1.42Å | |
| C14 | C17 | doub | 1.39Å | 1.34Å | Aromatic |
| C14 | O15 | sing | 1.36Å | 1.40Å | |
| C16 | O15 | sing | 1.43Å | 1.41Å | |
| C18 | O19 | sing | 1.35Å | 1.53Å | |
| C18 | O21 | doub | 1.21Å | 1.20Å | |
| C20 | O19 | sing | 1.46Å | 1.58Å | |
| C22 | C23 | doub | 1.38Å | 1.37Å | Aromatic |
| C22 | C30 | sing | 1.38Å | 1.60Å | Aromatic |
| C23 | C24 | sing | 1.39Å | 1.49Å | Aromatic |
| C24 | C28 | doub | 1.39Å | 1.49Å | Aromatic |
| C24 | O25 | sing | 1.36Å | 1.26Å | |
| C26 | O25 | sing | 1.44Å | 1.11Å | |
| C26 | O27 | sing | 1.44Å | 1.26Å | |
| C28 | C29 | sing | 1.39Å | 1.50Å | Aromatic |
| C28 | O27 | sing | 1.36Å | 1.62Å | |
| C29 | C30 | doub | 1.38Å | 1.36Å | Aromatic |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H103 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H133 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H163 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C29 | H291 | sing | 1.08Å | 1.08Å | |
| C30 | H301 | sing | 1.08Å | 1.08Å | |
| O01 | H011 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C03 | C02 | C22 | 107.7° | 109.5° |
| C03 | C02 | O01 | 103.7° | 109.5° |
| C02 | C03 | C04 | 117.7° | 110.7° |
| C02 | C03 | C20 | 101.6° | 110.7° |
| C03 | C02 | H021 | 109.8° | 109.5° |
| C02 | C03 | H031 | 109.2° | 110.7° |
| C22 | C02 | O01 | 112.4° | 109.5° |
| C02 | C22 | C23 | 120.4° | 120.0° |
| C02 | C22 | C30 | 117.8° | 119.9° |
| C22 | C02 | H021 | 110.5° | 109.4° |
| O01 | C02 | H021 | 112.4° | 109.5° |
| C02 | O01 | H011 | 109.5° | 114.0° |
| C04 | C03 | C20 | 107.7° | 103.0° |
| C03 | C04 | C05 | 113.1° | 110.4° |
| C03 | C04 | C18 | 106.4° | 104.7° |
| C04 | C03 | H031 | 110.4° | 110.7° |
| C03 | C04 | H041 | 111.4° | 110.4° |
| C03 | C20 | O19 | 105.0° | 105.0° |
| C20 | C03 | H031 | 109.7° | 110.8° |
| C03 | C20 | H201 | 110.6° | 110.4° |
| C03 | C20 | H202 | 110.6° | 110.4° |
| C05 | C04 | C18 | 105.6° | 110.4° |
| C04 | C05 | C06 | 112.6° | 109.5° |
| C05 | C04 | H041 | 109.5° | 110.3° |
| C04 | C05 | H051 | 108.7° | 109.4° |
| C04 | C05 | H052 | 108.7° | 109.4° |
| C04 | C18 | O19 | 107.8° | 108.1° |
| C04 | C18 | O21 | 128.9° | 126.0° |
| C18 | C04 | H041 | 110.5° | 110.5° |
| C05 | C06 | C07 | 121.0° | 119.9° |
| C05 | C06 | C17 | 120.1° | 119.9° |
| C06 | C05 | H051 | 108.7° | 109.5° |
| C06 | C05 | H052 | 108.7° | 109.5° |
| C07 | C06 | C17 | 118.9° | 120.2° |
| C06 | C07 | C08 | 119.7° | 120.1° |
| C06 | C07 | H071 | 120.1° | 119.9° |
| C06 | C17 | C14 | 120.3° | 120.1° |
| C06 | C17 | H171 | 119.9° | 119.9° |
| C07 | C08 | C11 | 121.7° | 120.0° |
| C07 | C08 | O09 | 121.2° | 120.0° |
| C08 | C07 | H071 | 120.1° | 120.0° |
| C11 | C08 | O09 | 117.1° | 120.0° |
| C08 | C11 | C14 | 118.9° | 119.8° |
| C08 | C11 | O12 | 121.7° | 120.1° |
| C08 | O09 | C10 | 115.0° | 117.0° |
| O09 | C10 | H101 | 109.5° | 109.5° |
| O09 | C10 | H102 | 109.5° | 109.4° |
| O09 | C10 | H103 | 109.5° | 109.4° |
| C14 | C11 | O12 | 119.4° | 120.1° |
| C11 | C14 | C17 | 120.3° | 119.9° |
| C11 | C14 | O15 | 116.5° | 120.0° |
| C11 | O12 | C13 | 114.7° | 117.0° |
| O12 | C13 | H131 | 109.5° | 109.5° |
| O12 | C13 | H132 | 109.5° | 109.4° |
| O12 | C13 | H133 | 109.5° | 109.5° |
| C17 | C14 | O15 | 123.1° | 120.1° |
| C14 | C17 | H171 | 119.8° | 120.0° |
| C14 | O15 | C16 | 113.8° | 117.0° |
| O15 | C16 | H161 | 109.5° | 109.4° |
| O15 | C16 | H162 | 109.5° | 109.5° |
| O15 | C16 | H163 | 109.5° | 109.4° |
| O19 | C18 | O21 | 123.2° | 125.9° |
| C18 | O19 | C20 | 104.9° | 108.4° |
| O19 | C20 | H201 | 110.6° | 110.3° |
| O19 | C20 | H202 | 110.6° | 110.3° |
| C23 | C22 | C30 | 121.8° | 120.1° |
| C22 | C23 | C24 | 119.0° | 120.0° |
| C22 | C23 | H231 | 120.5° | 120.0° |
| C22 | C30 | C29 | 120.0° | 120.1° |
| C22 | C30 | H301 | 120.0° | 120.0° |
| C23 | C24 | C28 | 119.1° | 119.8° |
| C23 | C24 | O25 | 138.8° | 131.5° |
| C24 | C23 | H231 | 120.5° | 120.0° |
| C28 | C24 | O25 | 102.1° | 108.7° |
| C24 | C28 | C29 | 121.5° | 119.8° |
| C24 | C28 | O27 | 99.6° | 108.6° |
| C24 | O25 | C26 | 119.5° | 105.4° |
| O25 | C26 | O27 | 120.5° | 103.8° |
| O25 | C26 | H261 | 106.7° | 110.6° |
| O25 | C26 | H262 | 106.7° | 110.6° |
| C26 | O27 | C28 | 97.3° | 105.5° |
| O27 | C26 | H261 | 106.6° | 110.5° |
| O27 | C26 | H262 | 106.7° | 110.6° |
| C29 | C28 | O27 | 138.8° | 131.5° |
| C28 | C29 | C30 | 118.6° | 120.0° |
| C28 | C29 | H291 | 120.7° | 120.0° |
| C30 | C29 | H291 | 120.7° | 120.0° |
| C29 | C30 | H301 | 120.0° | 119.9° |
| H051 | C05 | H052 | 109.4° | 109.5° |
| H101 | C10 | H102 | 109.5° | 109.5° |
| H101 | C10 | H103 | 109.4° | 109.5° |
| H102 | C10 | H103 | 109.5° | 109.5° |
| H131 | C13 | H132 | 109.5° | 109.5° |
| H131 | C13 | H133 | 109.5° | 109.5° |
| H132 | C13 | H133 | 109.5° | 109.4° |
| H161 | C16 | H162 | 109.4° | 109.5° |
| H161 | C16 | H163 | 109.5° | 109.4° |
| H162 | C16 | H163 | 109.5° | 109.5° |
| H201 | C20 | H202 | 109.5° | 110.4° |
| H261 | C26 | H262 | 109.4° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C03 | C02 | C22 | O01 | 113.7° | 120.0° |
| C03 | C02 | C22 | H021 | 119.9° | 120.0° |
| C03 | C02 | O01 | H021 | 118.5° | 120.0° |
| C02 | C03 | C04 | C20 | 113.9° | 118.3° |
| C02 | C03 | C04 | H031 | 126.3° | 123.1° |
| C02 | C03 | C20 | H031 | 115.5° | 123.1° |
| C02 | C03 | C04 | C05 | 101.6° | 123.2° |
| C02 | C03 | C04 | C18 | 142.8° | 118.0° |
| C02 | C03 | C20 | O19 | 151.7° | 136.2° |
| C03 | C02 | C22 | C23 | 129.3° | 95.0° |
| C03 | C02 | C22 | C30 | 49.1° | 84.8° |
| C02 | C03 | C04 | H041 | 22.3° | 0.9° |
| C02 | C03 | C20 | H201 | 32.5° | 17.3° |
| C02 | C03 | C20 | H202 | 89.0° | 105.0° |
| C03 | C02 | O01 | H011 | 180.0° | 59.9° |
| C22 | C02 | O01 | H021 | 125.4° | 120.0° |
| C22 | C02 | C03 | C04 | 70.8° | 180.0° |
| C22 | C02 | C03 | C20 | 171.9° | 66.4° |
| C02 | C22 | C23 | C30 | 178.3° | 179.7° |
| C02 | C22 | C23 | C24 | 178.0° | 180.0° |
| C02 | C22 | C30 | C29 | 178.8° | 179.7° |
| C22 | C02 | C03 | H031 | 56.1° | 56.9° |
| C02 | C22 | C23 | H231 | 1.9° | 0.0° |
| C02 | C22 | C30 | H301 | 1.2° | 0.0° |
| C22 | C02 | O01 | H011 | 64.0° | 60.1° |
| O01 | C02 | C03 | C04 | 169.9° | 60.0° |
| O01 | C02 | C03 | C20 | 52.6° | 53.6° |
| O01 | C02 | C22 | C23 | 117.0° | 145.0° |
| O01 | C02 | C22 | C30 | 64.6° | 35.3° |
| O01 | C02 | C03 | H031 | 63.3° | 176.9° |
| C04 | C03 | C20 | H031 | 120.2° | 118.5° |
| C03 | C04 | C05 | C18 | 116.0° | 115.3° |
| C03 | C04 | C05 | H041 | 125.0° | 122.3° |
| C03 | C04 | C18 | H041 | 121.1° | 118.9° |
| C03 | C04 | C05 | C06 | 139.0° | 175.0° |
| C03 | C04 | C18 | O19 | 18.7° | 20.4° |
| C03 | C04 | C18 | O21 | 158.0° | 159.7° |
| C04 | C03 | C20 | O19 | 27.4° | 17.8° |
| C04 | C03 | C02 | H021 | 49.5° | 60.1° |
| C03 | C04 | C05 | H051 | 100.5° | 65.0° |
| C03 | C04 | C05 | H052 | 18.6° | 54.9° |
| C04 | C03 | C20 | H201 | 91.9° | 101.1° |
| C04 | C03 | C20 | H202 | 146.7° | 136.7° |
| C20 | C03 | C04 | C05 | 144.4° | 118.5° |
| C20 | C03 | C04 | C18 | 28.9° | 0.4° |
| C03 | C20 | O19 | C18 | 15.0° | 32.5° |
| C03 | C20 | O19 | H201 | 119.3° | 118.9° |
| C03 | C20 | O19 | H202 | 119.3° | 118.9° |
| C20 | C03 | C02 | H021 | 67.8° | 173.7° |
| C20 | C03 | C04 | H041 | 91.7° | 119.3° |
| C03 | C20 | H201 | H202 | 122.1° | 122.2° |
| C05 | C04 | C18 | H041 | 118.4° | 122.3° |
| C04 | C05 | C06 | H051 | 120.5° | 120.0° |
| C04 | C05 | C06 | H052 | 120.5° | 120.0° |
| C04 | C05 | C06 | C07 | 120.5° | 89.9° |
| C04 | C05 | C06 | C17 | 59.8° | 90.3° |
| C05 | C04 | C18 | O19 | 139.2° | 98.5° |
| C05 | C04 | C18 | O21 | 37.5° | 81.5° |
| C05 | C04 | C03 | H031 | 24.6° | 0.1° |
| C04 | C05 | H051 | H052 | 118.6° | 119.9° |
| C18 | C04 | C05 | C06 | 105.0° | 69.7° |
| C04 | C18 | O19 | O21 | 177.0° | 179.9° |
| C04 | C18 | O19 | C20 | 1.8° | 33.4° |
| C18 | C04 | C03 | H031 | 90.9° | 118.9° |
| C18 | C04 | C05 | H051 | 15.5° | 50.3° |
| C18 | C04 | C05 | H052 | 134.6° | 170.2° |
| C05 | C06 | C07 | C17 | 179.7° | 179.8° |
| C05 | C06 | C07 | C08 | 179.6° | 180.0° |
| C05 | C06 | C17 | C14 | 179.5° | 179.7° |
| C06 | C05 | C04 | H041 | 14.1° | 52.6° |
| C06 | C05 | H051 | H052 | 118.5° | 120.0° |
| C05 | C06 | C07 | H071 | 0.4° | 0.1° |
| C05 | C06 | C17 | H171 | 0.5° | 0.1° |
| C06 | C07 | C08 | H071 | 180.0° | 179.9° |
| C06 | C07 | C08 | C11 | 0.2° | 0.0° |
| C06 | C07 | C08 | O09 | 179.4° | 180.0° |
| C07 | C06 | C17 | C14 | 0.2° | 0.5° |
| C07 | C06 | C05 | H051 | 119.0° | 30.0° |
| C07 | C06 | C05 | H052 | 0.0° | 150.1° |
| C07 | C06 | C17 | H171 | 179.8° | 179.7° |
| C17 | C06 | C07 | C08 | 0.7° | 0.2° |
| C06 | C17 | C14 | C11 | 1.9° | 0.5° |
| C06 | C17 | C14 | H171 | 180.0° | 179.8° |
| C06 | C17 | C14 | O15 | 179.1° | 179.7° |
| C17 | C06 | C05 | H051 | 60.7° | 149.8° |
| C17 | C06 | C05 | H052 | 179.7° | 29.7° |
| C17 | C06 | C07 | H071 | 179.3° | 179.7° |
| C07 | C08 | C11 | O09 | 179.6° | 179.9° |
| C07 | C08 | O09 | C10 | 24.4° | 0.0° |
| C07 | C08 | C11 | C14 | 1.9° | 0.0° |
| C07 | C08 | C11 | O12 | 179.6° | 179.9° |
| C11 | C08 | O09 | C10 | 155.3° | 180.0° |
| C08 | C11 | C14 | O12 | 178.6° | 180.0° |
| C08 | C11 | O12 | C13 | 86.1° | 90.0° |
| C08 | C11 | C14 | C17 | 2.8° | 0.3° |
| C08 | C11 | C14 | O15 | 179.8° | 180.0° |
| C11 | C08 | C07 | H071 | 179.8° | 180.0° |
| O09 | C08 | C11 | C14 | 177.8° | 179.9° |
| O09 | C08 | C11 | O12 | 0.8° | 0.0° |
| O09 | C08 | C07 | H071 | 0.6° | 0.1° |
| C08 | O09 | C10 | H101 | 180.0° | 60.0° |
| C08 | O09 | C10 | H102 | 60.0° | 60.0° |
| C08 | O09 | C10 | H103 | 60.0° | 180.0° |
| O09 | C10 | H101 | H102 | 120.0° | 120.0° |
| O09 | C10 | H101 | H103 | 120.0° | 120.0° |
| O09 | C10 | H102 | H103 | 120.0° | 119.9° |
| C14 | C11 | O12 | C13 | 95.3° | 90.0° |
| C11 | C14 | C17 | O15 | 177.2° | 179.7° |
| C11 | C14 | O15 | C16 | 160.2° | 180.0° |
| C11 | C14 | C17 | H171 | 178.1° | 179.7° |
| O12 | C11 | C14 | C17 | 178.6° | 179.8° |
| O12 | C11 | C14 | O15 | 1.3° | 0.0° |
| C11 | O12 | C13 | H131 | 180.0° | 180.0° |
| C11 | O12 | C13 | H132 | 60.0° | 60.0° |
| C11 | O12 | C13 | H133 | 60.0° | 59.9° |
| O12 | C13 | H131 | H132 | 120.0° | 120.0° |
| O12 | C13 | H131 | H133 | 120.0° | 120.1° |
| O12 | C13 | H132 | H133 | 120.0° | 120.0° |
| C17 | C14 | O15 | C16 | 22.6° | 0.2° |
| C14 | O15 | C16 | H161 | 180.0° | 180.0° |
| C14 | O15 | C16 | H162 | 60.0° | 60.0° |
| C14 | O15 | C16 | H163 | 60.0° | 60.1° |
| O15 | C14 | C17 | H171 | 0.9° | 0.0° |
| O15 | C16 | H161 | H162 | 120.0° | 120.0° |
| O15 | C16 | H161 | H163 | 120.0° | 119.9° |
| O15 | C16 | H162 | H163 | 120.0° | 120.0° |
| O19 | C18 | C04 | H041 | 102.4° | 139.3° |
| C18 | O19 | C20 | H201 | 104.2° | 86.5° |
| C18 | O19 | C20 | H202 | 134.3° | 151.4° |
| O21 | C18 | O19 | C20 | 175.2° | 146.7° |
| O21 | C18 | C04 | H041 | 80.8° | 40.8° |
| O19 | C20 | C03 | H031 | 92.8° | 100.7° |
| O19 | C20 | H201 | H202 | 122.1° | 122.1° |
| C22 | C23 | C24 | H231 | 180.0° | 180.0° |
| C22 | C23 | C24 | C28 | 0.2° | 0.1° |
| C22 | C23 | C24 | O25 | 179.8° | 180.0° |
| C23 | C22 | C30 | C29 | 0.4° | 0.5° |
| C23 | C22 | C02 | H021 | 9.4° | 25.0° |
| C23 | C22 | C30 | H301 | 179.6° | 179.7° |
| C30 | C22 | C23 | C24 | 0.3° | 0.2° |
| C22 | C30 | C29 | C28 | 1.1° | 0.5° |
| C22 | C30 | C29 | H301 | 180.0° | 179.7° |
| C30 | C22 | C02 | H021 | 169.0° | 155.3° |
| C30 | C22 | C23 | H231 | 179.7° | 179.7° |
| C22 | C30 | C29 | H291 | 178.8° | 179.7° |
| C23 | C24 | C28 | O25 | 180.0° | 179.9° |
| C23 | C24 | O25 | C26 | 174.4° | 162.8° |
| C23 | C24 | C28 | C29 | 0.6° | 0.1° |
| C23 | C24 | C28 | O27 | 179.2° | 180.0° |
| C28 | C24 | O25 | C26 | 5.6° | 17.3° |
| C24 | C28 | O27 | C26 | 5.6° | 17.2° |
| C24 | C28 | C29 | O27 | 177.9° | 179.9° |
| C24 | C28 | C29 | C30 | 1.3° | 0.2° |
| C28 | C24 | C23 | H231 | 179.8° | 179.9° |
| C24 | C28 | C29 | H291 | 178.7° | 180.0° |
| C24 | O25 | C26 | O27 | 11.9° | 27.1° |
| O25 | C24 | C28 | C29 | 179.5° | 180.0° |
| O25 | C24 | C28 | O27 | 0.9° | 0.1° |
| O25 | C24 | C23 | H231 | 0.2° | 0.1° |
| C24 | O25 | C26 | H261 | 133.4° | 145.7° |
| C24 | O25 | C26 | H262 | 109.7° | 91.5° |
| O25 | C26 | O27 | H261 | 121.6° | 118.6° |
| O25 | C26 | O27 | H262 | 121.6° | 118.6° |
| O25 | C26 | O27 | C28 | 10.4° | 27.1° |
| O25 | C26 | H261 | H262 | 115.1° | 122.9° |
| C26 | O27 | C28 | C29 | 176.2° | 162.7° |
| O27 | C26 | H261 | H262 | 115.0° | 122.8° |
| C28 | C29 | C30 | H291 | 180.0° | 179.8° |
| C28 | C29 | C30 | H301 | 178.9° | 179.7° |
| O27 | C28 | C29 | C30 | 179.2° | 179.7° |
| C28 | O27 | C26 | H261 | 131.9° | 145.7° |
| C28 | O27 | C26 | H262 | 111.2° | 91.5° |
| O27 | C28 | C29 | H291 | 0.8° | 0.1° |
| H021 | C02 | C03 | H031 | 176.4° | 63.1° |
| H021 | C02 | O01 | H011 | 61.4° | 180.0° |
| H031 | C03 | C04 | H041 | 148.6° | 122.2° |
| H031 | C03 | C20 | H201 | 147.9° | 140.4° |
| H031 | C03 | C20 | H202 | 26.5° | 18.2° |
| H041 | C04 | C05 | H051 | 134.5° | 172.6° |
| H041 | C04 | C05 | H052 | 106.4° | 67.4° |
| H101 | C10 | H102 | H103 | 119.9° | 120.0° |
| H131 | C13 | H132 | H133 | 120.0° | 120.0° |
| H161 | C16 | H162 | H163 | 120.0° | 120.0° |
| H291 | C29 | C30 | H301 | 1.2° | 0.0° |
