SA2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O23 | C20 | sing | 1.34Å | 1.25Å | |
| O23 | HO23 | sing | 0.97Å | 0.95Å | |
| C20 | O22 | doub | 1.21Å | 1.25Å | |
| C20 | C19 | sing | 1.51Å | 1.53Å | |
| C19 | C18 | sing | 1.53Å | 1.53Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C18 | C17 | sing | 1.53Å | 1.53Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C17 | C16 | sing | 1.51Å | 1.47Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C16 | O24 | doub | 1.21Å | 1.23Å | |
| C16 | O15 | sing | 1.34Å | 1.36Å | |
| O15 | C14 | sing | 1.45Å | 1.44Å | |
| C14 | C2 | sing | 1.53Å | 1.52Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C2 | S1 | sing | 1.81Å | 1.83Å | |
| C2 | C21 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| S1 | O13 | sing | 1.52Å | 1.50Å | |
| S1 | O12 | doub | 1.42Å | 1.50Å | |
| O13 | HO13 | sing | 0.97Å | 0.95Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H213 | sing | 1.09Å | 1.10Å | |
| C3 | C9 | sing | 1.51Å | 1.53Å | |
| C3 | N4 | sing | 1.46Å | 1.47Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | O10 | sing | 1.34Å | 1.25Å | |
| C9 | O11 | doub | 1.21Å | 1.25Å | |
| O10 | HO10 | sing | 0.97Å | 0.95Å | |
| N4 | C5 | sing | 1.36Å | 1.33Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| C5 | C6 | doub | 1.36Å | 1.53Å | |
| C5 | H52 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | sing | 1.40Å | 1.39Å | |
| C6 | H62 | sing | 1.08Å | 1.08Å | |
| C7 | O8 | doub | 1.21Å | 1.23Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | O23 | HO23 | 109.5° | 120.1° |
| O23 | C20 | O22 | 125.9° | 120.0° |
| O23 | C20 | C19 | 117.0° | 120.0° |
| O22 | C20 | C19 | 117.1° | 120.0° |
| C20 | C19 | C18 | 110.9° | 109.5° |
| C20 | C19 | H191 | 108.7° | 109.4° |
| C20 | C19 | H192 | 109.0° | 109.5° |
| C18 | C19 | H191 | 108.7° | 109.5° |
| C18 | C19 | H192 | 109.0° | 109.5° |
| C19 | C18 | C17 | 111.7° | 109.5° |
| C19 | C18 | H181 | 108.2° | 109.5° |
| C19 | C18 | H182 | 108.7° | 109.5° |
| H191 | C19 | H192 | 110.6° | 109.5° |
| C17 | C18 | H181 | 108.2° | 109.5° |
| C17 | C18 | H182 | 108.7° | 109.5° |
| C18 | C17 | C16 | 113.8° | 109.4° |
| C18 | C17 | H171 | 107.1° | 109.5° |
| C18 | C17 | H172 | 108.0° | 109.4° |
| H181 | C18 | H182 | 111.2° | 109.5° |
| C16 | C17 | H171 | 107.0° | 109.5° |
| C16 | C17 | H172 | 108.1° | 109.5° |
| C17 | C16 | O24 | 120.4° | 120.1° |
| C17 | C16 | O15 | 118.0° | 120.0° |
| H171 | C17 | H172 | 112.9° | 109.4° |
| O24 | C16 | O15 | 121.6° | 120.0° |
| C16 | O15 | C14 | 112.8° | 120.0° |
| O15 | C14 | C2 | 110.6° | 109.5° |
| O15 | C14 | H141 | 108.9° | 109.5° |
| O15 | C14 | H142 | 109.1° | 109.5° |
| C2 | C14 | H141 | 108.9° | 109.4° |
| C2 | C14 | H142 | 109.1° | 109.5° |
| C14 | C2 | S1 | 107.6° | 109.5° |
| C14 | C2 | C21 | 108.5° | 109.5° |
| C14 | C2 | C3 | 108.7° | 109.5° |
| H141 | C14 | H142 | 110.3° | 109.5° |
| S1 | C2 | C21 | 109.8° | 109.5° |
| S1 | C2 | C3 | 110.7° | 109.5° |
| C2 | S1 | O13 | 109.0° | 99.9° |
| C2 | S1 | O12 | 109.0° | 109.5° |
| C21 | C2 | C3 | 111.4° | 109.4° |
| C2 | C21 | H211 | 109.5° | 109.5° |
| C2 | C21 | H212 | 109.4° | 109.4° |
| C2 | C21 | H213 | 109.5° | 109.4° |
| C2 | C3 | C9 | 111.3° | 109.5° |
| C2 | C3 | N4 | 108.8° | 109.5° |
| C2 | C3 | H3 | 108.8° | 109.4° |
| O13 | S1 | O12 | 108.9° | 100.0° |
| S1 | O13 | HO13 | 109.5° | 106.7° |
| H211 | C21 | H212 | 109.5° | 109.5° |
| H211 | C21 | H213 | 109.5° | 109.4° |
| H212 | C21 | H213 | 109.5° | 109.5° |
| C9 | C3 | N4 | 109.6° | 109.5° |
| C9 | C3 | H3 | 107.9° | 109.5° |
| C3 | C9 | O10 | 117.3° | 120.0° |
| C3 | C9 | O11 | 117.0° | 120.0° |
| N4 | C3 | H3 | 110.5° | 109.5° |
| C3 | N4 | C5 | 116.6° | 120.0° |
| C3 | N4 | HN4 | 107.2° | 120.0° |
| O10 | C9 | O11 | 125.7° | 120.0° |
| C9 | O10 | HO10 | 109.5° | 120.0° |
| C5 | N4 | HN4 | 107.2° | 120.0° |
| N4 | C5 | C6 | 126.0° | 120.0° |
| N4 | C5 | H52 | 117.0° | 120.0° |
| C6 | C5 | H52 | 117.0° | 120.0° |
| C5 | C6 | C7 | 117.7° | 120.0° |
| C5 | C6 | H62 | 121.2° | 120.0° |
| C7 | C6 | H62 | 121.1° | 120.0° |
| C6 | C7 | O8 | 118.1° | 120.0° |
| C6 | C7 | H7 | 120.9° | 120.0° |
| O8 | C7 | H7 | 121.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O23 | C20 | O22 | C19 | 179.7° | 179.9° |
| O23 | C20 | C19 | C18 | 117.8° | 180.0° |
| O23 | C20 | C19 | H191 | 122.7° | 60.1° |
| O23 | C20 | C19 | H192 | 2.2° | 60.0° |
| HO23 | O23 | C20 | O22 | 0.0° | 0.0° |
| HO23 | O23 | C20 | C19 | 179.7° | 179.9° |
| O22 | C20 | C19 | C18 | 62.4° | 0.1° |
| O22 | C20 | C19 | H191 | 57.0° | 120.0° |
| O22 | C20 | C19 | H192 | 177.5° | 119.9° |
| C20 | C19 | C18 | H191 | 119.4° | 119.9° |
| C20 | C19 | C18 | H192 | 120.0° | 120.0° |
| C20 | C19 | H191 | H192 | 119.6° | 120.0° |
| C20 | C19 | C18 | C17 | 179.7° | 179.9° |
| C20 | C19 | C18 | H181 | 60.7° | 60.1° |
| C20 | C19 | C18 | H182 | 60.3° | 60.0° |
| C18 | C19 | H191 | H192 | 119.6° | 120.0° |
| C19 | C18 | C17 | H181 | 119.1° | 120.0° |
| C19 | C18 | C17 | H182 | 120.0° | 120.0° |
| C19 | C18 | H181 | H182 | 119.4° | 120.0° |
| C19 | C18 | C17 | C16 | 57.4° | 180.0° |
| C19 | C18 | C17 | H171 | 60.6° | 59.9° |
| C19 | C18 | C17 | H172 | 177.4° | 60.0° |
| H191 | C19 | C18 | C17 | 60.9° | 60.0° |
| H191 | C19 | C18 | H181 | 179.9° | 180.0° |
| H191 | C19 | C18 | H182 | 59.1° | 60.0° |
| H192 | C19 | C18 | C17 | 59.7° | 60.0° |
| H192 | C19 | C18 | H181 | 59.3° | 60.0° |
| H192 | C19 | C18 | H182 | 179.7° | 180.0° |
| C17 | C18 | H181 | H182 | 119.4° | 120.0° |
| C18 | C17 | C16 | H171 | 118.1° | 120.1° |
| C18 | C17 | C16 | H172 | 120.0° | 119.9° |
| C18 | C17 | H171 | H172 | 118.8° | 119.9° |
| C18 | C17 | C16 | O24 | 79.1° | 0.0° |
| C18 | C17 | C16 | O15 | 99.7° | 180.0° |
| H181 | C18 | C17 | C16 | 176.5° | 60.0° |
| H181 | C18 | C17 | H171 | 58.4° | 180.0° |
| H181 | C18 | C17 | H172 | 63.5° | 60.0° |
| H182 | C18 | C17 | C16 | 62.6° | 60.1° |
| H182 | C18 | C17 | H171 | 179.4° | 60.0° |
| H182 | C18 | C17 | H172 | 57.5° | 180.0° |
| C16 | C17 | H171 | H172 | 118.8° | 120.0° |
| C17 | C16 | O24 | O15 | 178.8° | 180.0° |
| C17 | C16 | O15 | C14 | 177.8° | 180.0° |
| H171 | C17 | C16 | O24 | 162.8° | 120.0° |
| H171 | C17 | C16 | O15 | 18.4° | 60.0° |
| H172 | C17 | C16 | O24 | 40.8° | 120.0° |
| H172 | C17 | C16 | O15 | 140.4° | 60.0° |
| O24 | C16 | O15 | C14 | 1.0° | 0.0° |
| C16 | O15 | C14 | C2 | 177.0° | 180.0° |
| C16 | O15 | C14 | H141 | 63.4° | 60.0° |
| C16 | O15 | C14 | H142 | 57.0° | 60.0° |
| O15 | C14 | C2 | H141 | 119.6° | 120.0° |
| O15 | C14 | C2 | H142 | 120.0° | 120.0° |
| O15 | C14 | H141 | H142 | 119.7° | 120.0° |
| O15 | C14 | C2 | S1 | 173.0° | 60.0° |
| O15 | C14 | C2 | C21 | 68.2° | 60.0° |
| O15 | C14 | C2 | C3 | 53.1° | 180.0° |
| C2 | C14 | H141 | H142 | 119.7° | 120.0° |
| C14 | C2 | S1 | C21 | 117.9° | 120.0° |
| C14 | C2 | S1 | C3 | 118.7° | 120.0° |
| C14 | C2 | C21 | C3 | 119.6° | 120.0° |
| C14 | C2 | S1 | O13 | 66.6° | 60.0° |
| C14 | C2 | S1 | O12 | 52.1° | 44.4° |
| C14 | C2 | C21 | H211 | 38.9° | 60.0° |
| C14 | C2 | C21 | H212 | 81.1° | 180.0° |
| C14 | C2 | C21 | H213 | 158.9° | 60.0° |
| C14 | C2 | C3 | C9 | 179.9° | 55.0° |
| C14 | C2 | C3 | N4 | 59.0° | 175.0° |
| C14 | C2 | C3 | H3 | 61.4° | 65.0° |
| H141 | C14 | C2 | S1 | 67.4° | 60.0° |
| H141 | C14 | C2 | C21 | 51.4° | 180.0° |
| H141 | C14 | C2 | C3 | 172.7° | 60.1° |
| H142 | C14 | C2 | S1 | 53.0° | 180.0° |
| H142 | C14 | C2 | C21 | 171.8° | 60.0° |
| H142 | C14 | C2 | C3 | 66.9° | 60.0° |
| S1 | C2 | C21 | C3 | 123.0° | 120.0° |
| C2 | S1 | O13 | O12 | 118.8° | 112.0° |
| C2 | S1 | O13 | HO13 | 85.5° | 180.0° |
| S1 | C2 | C21 | H211 | 156.2° | 180.0° |
| S1 | C2 | C21 | H212 | 36.3° | 60.0° |
| S1 | C2 | C21 | H213 | 83.8° | 60.0° |
| S1 | C2 | C3 | C9 | 61.9° | 175.0° |
| S1 | C2 | C3 | N4 | 59.0° | 65.0° |
| S1 | C2 | C3 | H3 | 179.4° | 55.0° |
| C21 | C2 | S1 | O13 | 175.4° | 180.0° |
| C21 | C2 | S1 | O12 | 65.8° | 75.6° |
| C2 | C21 | H211 | H212 | 120.0° | 120.0° |
| C2 | C21 | H211 | H213 | 120.0° | 120.0° |
| C2 | C21 | H212 | H213 | 120.0° | 120.0° |
| C21 | C2 | C3 | C9 | 60.6° | 65.0° |
| C21 | C2 | C3 | N4 | 178.5° | 55.0° |
| C21 | C2 | C3 | H3 | 58.1° | 175.0° |
| C3 | C2 | S1 | O13 | 52.0° | 60.0° |
| C3 | C2 | S1 | O12 | 170.8° | 164.4° |
| C3 | C2 | C21 | H211 | 80.8° | 60.0° |
| C3 | C2 | C21 | H212 | 159.2° | 60.0° |
| C3 | C2 | C21 | H213 | 39.2° | 180.0° |
| C2 | C3 | C9 | N4 | 120.4° | 120.0° |
| C2 | C3 | C9 | H3 | 119.3° | 120.0° |
| C2 | C3 | N4 | H3 | 119.3° | 119.9° |
| C2 | C3 | C9 | O10 | 74.8° | 60.0° |
| C2 | C3 | C9 | O11 | 105.3° | 120.0° |
| C2 | C3 | N4 | C5 | 164.3° | 155.0° |
| C2 | C3 | N4 | HN4 | 44.2° | 25.0° |
| O12 | S1 | O13 | HO13 | 33.3° | 68.0° |
| H211 | C21 | H212 | H213 | 120.0° | 120.0° |
| C9 | C3 | N4 | H3 | 118.8° | 120.0° |
| C3 | C9 | O10 | O11 | 179.9° | 180.0° |
| C3 | C9 | O10 | HO10 | 179.9° | 180.0° |
| C9 | C3 | N4 | C5 | 73.8° | 85.0° |
| C9 | C3 | N4 | HN4 | 166.2° | 95.0° |
| N4 | C3 | C9 | O10 | 45.6° | 180.0° |
| N4 | C3 | C9 | O11 | 134.3° | 0.0° |
| C3 | N4 | C5 | HN4 | 120.0° | 180.0° |
| C3 | N4 | C5 | C6 | 19.6° | 180.0° |
| C3 | N4 | C5 | H52 | 160.3° | 0.0° |
| H3 | C3 | C9 | O10 | 165.9° | 60.0° |
| H3 | C3 | C9 | O11 | 14.0° | 120.0° |
| H3 | C3 | N4 | C5 | 45.0° | 35.0° |
| H3 | C3 | N4 | HN4 | 75.1° | 145.0° |
| O11 | C9 | O10 | HO10 | 0.0° | 0.0° |
| N4 | C5 | C6 | H52 | 180.0° | 180.0° |
| N4 | C5 | C6 | C7 | 165.8° | 180.0° |
| N4 | C5 | C6 | H62 | 14.1° | 0.0° |
| HN4 | N4 | C5 | C6 | 100.4° | 0.0° |
| HN4 | N4 | C5 | H52 | 79.6° | 180.0° |
| C5 | C6 | C7 | H62 | 180.0° | 179.9° |
| C5 | C6 | C7 | O8 | 0.5° | 180.0° |
| C5 | C6 | C7 | H7 | 179.4° | 0.0° |
| H52 | C5 | C6 | C7 | 14.2° | 0.0° |
| H52 | C5 | C6 | H62 | 165.9° | 180.0° |
| C6 | C7 | O8 | H7 | 180.0° | 180.0° |
| H62 | C6 | C7 | O8 | 179.4° | 0.1° |
| H62 | C6 | C7 | H7 | 0.6° | 180.0° |
