SXA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| P24 | O26 | sing | 1.61Å | 1.55Å | |
| P24 | O23 | doub | 1.48Å | 1.54Å | |
| P24 | O27 | sing | 1.61Å | 1.54Å | |
| O27 | C28 | sing | 1.43Å | 1.47Å | |
| C28 | C29 | sing | 1.53Å | 1.53Å | |
| C28 | H28 | sing | 1.09Å | 1.10Å | |
| C28 | H28A | sing | 1.09Å | 1.10Å | |
| C29 | C30 | sing | 1.53Å | 1.52Å | |
| C29 | C31 | sing | 1.53Å | 1.54Å | |
| C29 | C32 | sing | 1.53Å | 1.59Å | |
| C30 | H30 | sing | 1.09Å | 1.10Å | |
| C30 | H30A | sing | 1.09Å | 1.10Å | |
| C30 | H30B | sing | 1.09Å | 1.10Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| C31 | H31A | sing | 1.09Å | 1.10Å | |
| C31 | H31B | sing | 1.09Å | 1.10Å | |
| C32 | O33 | sing | 1.43Å | 1.43Å | |
| C32 | C34 | sing | 1.51Å | 1.54Å | |
| C32 | H32 | sing | 1.09Å | 1.10Å | |
| O33 | HO33 | sing | 0.97Å | 0.95Å | |
| C34 | O35 | doub | 1.21Å | 1.23Å | |
| C34 | N36 | sing | 1.35Å | 1.32Å | |
| N36 | C37 | sing | 1.46Å | 1.48Å | |
| N36 | HN36 | sing | 0.97Å | 1.00Å | |
| C37 | C38 | sing | 1.53Å | 1.54Å | |
| C37 | H37 | sing | 1.09Å | 1.10Å | |
| C37 | H37A | sing | 1.09Å | 1.10Å | |
| C38 | C39 | sing | 1.51Å | 1.54Å | |
| C38 | H38 | sing | 1.09Å | 1.10Å | |
| C38 | H38A | sing | 1.09Å | 1.10Å | |
| C39 | O40 | doub | 1.21Å | 1.25Å | |
| C39 | N41 | sing | 1.35Å | 1.32Å | |
| N41 | C42 | sing | 1.47Å | 1.45Å | |
| N41 | HN41 | sing | 0.97Å | 1.00Å | |
| C42 | C43 | sing | 1.53Å | 1.52Å | |
| C42 | H42 | sing | 1.09Å | 1.10Å | |
| C42 | H42A | sing | 1.09Å | 1.10Å | |
| C43 | S1 | sing | 1.81Å | 1.73Å | |
| C43 | H43 | sing | 1.09Å | 1.10Å | |
| C43 | H43A | sing | 1.09Å | 1.10Å | |
| S1 | C1 | sing | 1.71Å | 1.75Å | |
| C1 | O1 | doub | 1.21Å | 1.25Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C2 | H2B | sing | 1.09Å | 1.10Å | |
| P24 | O8 | sing | 1.61Å | 1.72Å | |
| O26 | H24 | sing | 0.97Å | 0.95Å | |
| O8 | H25 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O26 | P24 | O23 | 117.1° | 109.5° |
| O26 | P24 | O27 | 107.3° | 109.5° |
| O26 | P24 | O8 | 50.0° | 109.5° |
| P24 | O26 | H24 | 109.5° | 114.0° |
| O23 | P24 | O27 | 108.1° | 109.5° |
| O23 | P24 | O8 | 157.2° | 109.5° |
| P24 | O27 | C28 | 118.3° | 123.0° |
| O27 | P24 | O8 | 66.3° | 109.5° |
| O27 | C28 | C29 | 111.3° | 109.5° |
| O27 | C28 | H28 | 108.9° | 109.4° |
| O27 | C28 | H28A | 108.4° | 109.5° |
| C29 | C28 | H28 | 108.9° | 109.5° |
| C29 | C28 | H28A | 108.4° | 109.5° |
| C28 | C29 | C30 | 106.9° | 109.5° |
| C28 | C29 | C31 | 109.9° | 109.5° |
| C28 | C29 | C32 | 108.5° | 109.5° |
| H28 | C28 | H28A | 110.9° | 109.5° |
| C30 | C29 | C31 | 110.4° | 109.5° |
| C30 | C29 | C32 | 110.7° | 109.5° |
| C29 | C30 | H30 | 109.5° | 109.4° |
| C29 | C30 | H30A | 109.4° | 109.5° |
| C29 | C30 | H30B | 109.5° | 109.5° |
| C31 | C29 | C32 | 110.3° | 109.4° |
| C29 | C31 | H31 | 109.5° | 109.5° |
| C29 | C31 | H31A | 109.4° | 109.5° |
| C29 | C31 | H31B | 109.5° | 109.4° |
| C29 | C32 | O33 | 110.4° | 109.5° |
| C29 | C32 | C34 | 113.5° | 109.5° |
| C29 | C32 | H32 | 105.4° | 109.5° |
| H30 | C30 | H30A | 109.5° | 109.5° |
| H30 | C30 | H30B | 109.4° | 109.4° |
| H30A | C30 | H30B | 109.5° | 109.5° |
| H31 | C31 | H31A | 109.5° | 109.5° |
| H31 | C31 | H31B | 109.4° | 109.5° |
| H31A | C31 | H31B | 109.6° | 109.4° |
| O33 | C32 | C34 | 107.4° | 109.4° |
| O33 | C32 | H32 | 111.7° | 109.4° |
| C32 | O33 | HO33 | 109.5° | 114.0° |
| C34 | C32 | H32 | 108.5° | 109.5° |
| C32 | C34 | O35 | 118.7° | 120.0° |
| C32 | C34 | N36 | 119.8° | 119.9° |
| O35 | C34 | N36 | 121.5° | 120.0° |
| C34 | N36 | C37 | 122.0° | 120.0° |
| C34 | N36 | HN36 | 119.0° | 120.0° |
| C37 | N36 | HN36 | 119.0° | 120.0° |
| N36 | C37 | C38 | 114.2° | 109.5° |
| N36 | C37 | H37 | 107.9° | 109.5° |
| N36 | C37 | H37A | 106.8° | 109.5° |
| C38 | C37 | H37 | 107.9° | 109.5° |
| C38 | C37 | H37A | 106.8° | 109.5° |
| C37 | C38 | C39 | 116.0° | 109.5° |
| C37 | C38 | H38 | 107.3° | 109.4° |
| C37 | C38 | H38A | 105.8° | 109.5° |
| H37 | C37 | H37A | 113.3° | 109.4° |
| C39 | C38 | H38 | 107.3° | 109.4° |
| C39 | C38 | H38A | 105.8° | 109.5° |
| C38 | C39 | O40 | 121.0° | 120.0° |
| C38 | C39 | N41 | 116.0° | 120.0° |
| H38 | C38 | H38A | 114.8° | 109.5° |
| O40 | C39 | N41 | 123.0° | 120.0° |
| C39 | N41 | C42 | 124.5° | 119.9° |
| C39 | N41 | HN41 | 117.8° | 120.0° |
| C42 | N41 | HN41 | 117.8° | 120.0° |
| N41 | C42 | C43 | 111.6° | 109.4° |
| N41 | C42 | H42 | 108.8° | 109.5° |
| N41 | C42 | H42A | 108.3° | 109.5° |
| C43 | C42 | H42 | 108.7° | 109.5° |
| C43 | C42 | H42A | 108.3° | 109.4° |
| C42 | C43 | S1 | 110.2° | 109.5° |
| C42 | C43 | H43 | 109.2° | 109.5° |
| C42 | C43 | H43A | 109.1° | 109.4° |
| H42 | C42 | H42A | 111.2° | 109.5° |
| S1 | C43 | H43 | 109.2° | 109.5° |
| S1 | C43 | H43A | 109.1° | 109.5° |
| C43 | S1 | C1 | 99.9° | 100.0° |
| H43 | C43 | H43A | 110.0° | 109.5° |
| S1 | C1 | O1 | 124.7° | 120.0° |
| S1 | C1 | C2 | 114.2° | 120.0° |
| O1 | C1 | C2 | 121.2° | 120.0° |
| C1 | C2 | H2 | 109.5° | 109.5° |
| C1 | C2 | H2A | 109.5° | 109.5° |
| C1 | C2 | H2B | 109.4° | 109.5° |
| H2 | C2 | H2A | 109.4° | 109.5° |
| H2 | C2 | H2B | 109.5° | 109.5° |
| H2A | C2 | H2B | 109.5° | 109.4° |
| P24 | O8 | H25 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O26 | P24 | O23 | O27 | 121.1° | 120.0° |
| O26 | P24 | O23 | O8 | 49.7° | 120.0° |
| O26 | P24 | O27 | O8 | 29.3° | 120.0° |
| O26 | P24 | O27 | C28 | 178.3° | 65.0° |
| O26 | P24 | O8 | H25 | 20.0° | 60.0° |
| O23 | P24 | O27 | O8 | 156.4° | 120.0° |
| O23 | P24 | O27 | C28 | 54.6° | 55.1° |
| O23 | P24 | O26 | H24 | 66.5° | 180.0° |
| O23 | P24 | O8 | H25 | 42.4° | 60.0° |
| P24 | O27 | C28 | C29 | 170.5° | 180.0° |
| P24 | O27 | C28 | H28 | 50.5° | 60.0° |
| P24 | O27 | C28 | H28A | 70.3° | 60.0° |
| O27 | P24 | O26 | H24 | 55.1° | 60.0° |
| O27 | P24 | O8 | H25 | 122.4° | 180.0° |
| O27 | C28 | C29 | H28 | 120.0° | 120.0° |
| O27 | C28 | C29 | H28A | 119.2° | 120.0° |
| O27 | C28 | H28 | H28A | 119.2° | 120.0° |
| O27 | C28 | C29 | C30 | 65.4° | 60.1° |
| O27 | C28 | C29 | C31 | 54.4° | 60.0° |
| O27 | C28 | C29 | C32 | 175.1° | 179.9° |
| C28 | O27 | P24 | O8 | 149.0° | 175.1° |
| C29 | C28 | H28 | H28A | 119.2° | 120.0° |
| C28 | C29 | C30 | C31 | 119.5° | 120.0° |
| C28 | C29 | C30 | C32 | 118.1° | 120.0° |
| C28 | C29 | C31 | C32 | 119.6° | 120.0° |
| C28 | C29 | C30 | H30 | 86.9° | 57.0° |
| C28 | C29 | C30 | H30A | 153.1° | 177.1° |
| C28 | C29 | C30 | H30B | 33.1° | 62.9° |
| C28 | C29 | C31 | H31 | 125.6° | 52.8° |
| C28 | C29 | C31 | H31A | 114.4° | 172.8° |
| C28 | C29 | C31 | H31B | 5.6° | 67.2° |
| C28 | C29 | C32 | O33 | 43.7° | 65.5° |
| C28 | C29 | C32 | C34 | 164.4° | 54.4° |
| C28 | C29 | C32 | H32 | 77.0° | 174.5° |
| H28 | C28 | C29 | C30 | 174.6° | 180.0° |
| H28 | C28 | C29 | C31 | 65.6° | 60.0° |
| H28 | C28 | C29 | C32 | 55.1° | 60.0° |
| H28A | C28 | C29 | C30 | 53.8° | 60.0° |
| H28A | C28 | C29 | C31 | 173.6° | 180.0° |
| H28A | C28 | C29 | C32 | 65.7° | 60.0° |
| C30 | C29 | C31 | C32 | 122.7° | 120.0° |
| C29 | C30 | H30 | H30A | 120.0° | 120.0° |
| C29 | C30 | H30 | H30B | 120.0° | 119.9° |
| C29 | C30 | H30A | H30B | 120.0° | 120.0° |
| C30 | C29 | C31 | H31 | 116.7° | 172.8° |
| C30 | C29 | C31 | H31A | 3.3° | 67.1° |
| C30 | C29 | C31 | H31B | 123.3° | 52.8° |
| C30 | C29 | C32 | O33 | 160.9° | 54.5° |
| C30 | C29 | C32 | C34 | 78.5° | 174.5° |
| C30 | C29 | C32 | H32 | 40.1° | 65.4° |
| C31 | C29 | C30 | H30 | 32.6° | 63.0° |
| C31 | C29 | C30 | H30A | 87.4° | 57.0° |
| C31 | C29 | C30 | H30B | 152.5° | 177.1° |
| C29 | C31 | H31 | H31A | 120.0° | 120.0° |
| C29 | C31 | H31 | H31B | 120.0° | 120.0° |
| C29 | C31 | H31A | H31B | 120.0° | 119.9° |
| C31 | C29 | C32 | O33 | 76.7° | 174.5° |
| C31 | C29 | C32 | C34 | 44.0° | 65.6° |
| C31 | C29 | C32 | H32 | 162.6° | 54.6° |
| C32 | C29 | C30 | H30 | 155.0° | 177.0° |
| C32 | C29 | C30 | H30A | 35.0° | 62.9° |
| C32 | C29 | C30 | H30B | 85.0° | 57.1° |
| C32 | C29 | C31 | H31 | 6.0° | 67.2° |
| C32 | C29 | C31 | H31A | 126.0° | 52.9° |
| C32 | C29 | C31 | H31B | 114.0° | 172.8° |
| C29 | C32 | O33 | C34 | 124.2° | 120.0° |
| C29 | C32 | O33 | H32 | 116.9° | 120.0° |
| C29 | C32 | C34 | H32 | 116.7° | 120.1° |
| C29 | C32 | O33 | HO33 | 150.8° | 60.0° |
| C29 | C32 | C34 | O35 | 121.3° | 107.8° |
| C29 | C32 | C34 | N36 | 59.3° | 72.2° |
| H30 | C30 | H30A | H30B | 120.0° | 120.0° |
| H31 | C31 | H31A | H31B | 120.0° | 120.0° |
| O33 | C32 | C34 | H32 | 120.9° | 119.9° |
| O33 | C32 | C34 | O35 | 1.0° | 12.2° |
| O33 | C32 | C34 | N36 | 178.4° | 167.8° |
| C34 | C32 | O33 | HO33 | 85.0° | 60.0° |
| C32 | C34 | O35 | N36 | 179.4° | 180.0° |
| C32 | C34 | N36 | C37 | 179.6° | 174.9° |
| C32 | C34 | N36 | HN36 | 0.4° | 5.1° |
| H32 | C32 | O33 | HO33 | 33.9° | 180.0° |
| H32 | C32 | C34 | O35 | 122.0° | 132.1° |
| H32 | C32 | C34 | N36 | 57.5° | 47.9° |
| O35 | C34 | N36 | C37 | 0.2° | 5.1° |
| O35 | C34 | N36 | HN36 | 179.9° | 174.9° |
| C34 | N36 | C37 | HN36 | 180.0° | 180.0° |
| C34 | N36 | C37 | C38 | 134.9° | 180.0° |
| C34 | N36 | C37 | H37 | 105.1° | 59.9° |
| C34 | N36 | C37 | H37A | 17.1° | 60.0° |
| N36 | C37 | C38 | H37 | 120.0° | 120.1° |
| N36 | C37 | C38 | H37A | 117.9° | 120.0° |
| N36 | C37 | H37 | H37A | 118.0° | 120.0° |
| N36 | C37 | C38 | C39 | 60.8° | 180.0° |
| N36 | C37 | C38 | H38 | 59.3° | 60.0° |
| N36 | C37 | C38 | H38A | 177.7° | 60.0° |
| HN36 | N36 | C37 | C38 | 45.1° | 0.0° |
| HN36 | N36 | C37 | H37 | 74.9° | 120.0° |
| HN36 | N36 | C37 | H37A | 163.0° | 120.0° |
| C38 | C37 | H37 | H37A | 118.0° | 119.9° |
| C37 | C38 | C39 | H38 | 120.0° | 120.0° |
| C37 | C38 | C39 | H38A | 117.0° | 120.0° |
| C37 | C38 | H38 | H38A | 117.3° | 120.0° |
| C37 | C38 | C39 | O40 | 179.7° | 0.0° |
| C37 | C38 | C39 | N41 | 1.1° | 180.0° |
| H37 | C37 | C38 | C39 | 179.2° | 60.0° |
| H37 | C37 | C38 | H38 | 60.7° | 179.9° |
| H37 | C37 | C38 | H38A | 62.3° | 60.0° |
| H37A | C37 | C38 | C39 | 57.1° | 59.9° |
| H37A | C37 | C38 | H38 | 177.1° | 60.0° |
| H37A | C37 | C38 | H38A | 59.9° | 179.9° |
| C39 | C38 | H38 | H38A | 117.3° | 120.0° |
| C38 | C39 | O40 | N41 | 179.2° | 180.0° |
| C38 | C39 | N41 | C42 | 179.3° | 180.0° |
| C38 | C39 | N41 | HN41 | 0.7° | 0.0° |
| H38 | C38 | C39 | O40 | 60.3° | 119.9° |
| H38 | C38 | C39 | N41 | 118.9° | 60.0° |
| H38A | C38 | C39 | O40 | 62.7° | 120.0° |
| H38A | C38 | C39 | N41 | 118.1° | 60.0° |
| O40 | C39 | N41 | C42 | 0.1° | 0.0° |
| O40 | C39 | N41 | HN41 | 179.9° | 179.9° |
| C39 | N41 | C42 | HN41 | 180.0° | 180.0° |
| C39 | N41 | C42 | C43 | 155.1° | 180.0° |
| C39 | N41 | C42 | H42 | 35.1° | 60.0° |
| C39 | N41 | C42 | H42A | 85.8° | 60.0° |
| N41 | C42 | C43 | H42 | 120.0° | 120.0° |
| N41 | C42 | C43 | H42A | 119.1° | 120.0° |
| N41 | C42 | H42 | H42A | 119.1° | 120.1° |
| N41 | C42 | C43 | S1 | 176.7° | 180.0° |
| N41 | C42 | C43 | H43 | 63.3° | 60.0° |
| N41 | C42 | C43 | H43A | 57.0° | 60.0° |
| HN41 | N41 | C42 | C43 | 24.9° | 0.0° |
| HN41 | N41 | C42 | H42 | 144.9° | 120.0° |
| HN41 | N41 | C42 | H42A | 94.2° | 119.9° |
| C43 | C42 | H42 | H42A | 119.1° | 120.0° |
| C42 | C43 | S1 | H43 | 120.0° | 120.0° |
| C42 | C43 | S1 | H43A | 119.7° | 120.0° |
| C42 | C43 | H43 | H43A | 119.8° | 120.0° |
| C42 | C43 | S1 | C1 | 68.2° | 180.0° |
| H42 | C42 | C43 | S1 | 56.7° | 60.0° |
| H42 | C42 | C43 | H43 | 176.7° | 180.0° |
| H42 | C42 | C43 | H43A | 63.0° | 60.0° |
| H42A | C42 | C43 | S1 | 64.2° | 60.0° |
| H42A | C42 | C43 | H43 | 55.8° | 60.0° |
| H42A | C42 | C43 | H43A | 176.1° | 180.0° |
| S1 | C43 | H43 | H43A | 119.7° | 120.0° |
| C43 | S1 | C1 | O1 | 5.0° | 0.0° |
| C43 | S1 | C1 | C2 | 175.4° | 180.0° |
| H43 | C43 | S1 | C1 | 51.8° | 60.0° |
| H43A | C43 | S1 | C1 | 172.1° | 60.0° |
| S1 | C1 | O1 | C2 | 179.5° | 180.0° |
| S1 | C1 | C2 | H2 | 82.1° | 0.0° |
| S1 | C1 | C2 | H2A | 158.0° | 120.1° |
| S1 | C1 | C2 | H2B | 37.9° | 120.1° |
| O1 | C1 | C2 | H2 | 98.4° | 180.0° |
| O1 | C1 | C2 | H2A | 21.6° | 59.9° |
| O1 | C1 | C2 | H2B | 141.6° | 59.9° |
| C1 | C2 | H2 | H2A | 120.0° | 120.1° |
| C1 | C2 | H2 | H2B | 120.0° | 120.0° |
| C1 | C2 | H2A | H2B | 120.0° | 119.9° |
| H2 | C2 | H2A | H2B | 120.0° | 120.0° |
| O8 | P24 | O26 | H24 | 90.9° | 60.0° |
