A5S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O25 | P24 | doub | 1.48Å | 1.53Å | |
| O23 | P24 | sing | 1.61Å | 1.58Å | |
| O26 | P24 | sing | 1.61Å | 1.51Å | |
| P24 | O27 | sing | 1.61Å | 1.61Å | |
| O27 | C28 | sing | 1.43Å | 1.45Å | |
| C28 | C29 | sing | 1.53Å | 1.53Å | |
| C31 | C29 | sing | 1.53Å | 1.54Å | |
| C29 | C30 | sing | 1.53Å | 1.53Å | |
| C29 | C32 | sing | 1.53Å | 1.57Å | |
| C32 | O33 | sing | 1.43Å | 1.46Å | |
| C32 | C34 | sing | 1.51Å | 1.50Å | |
| O35 | C34 | doub | 1.21Å | 1.23Å | |
| C34 | N36 | sing | 1.35Å | 1.34Å | |
| N36 | C37 | sing | 1.46Å | 1.46Å | |
| C37 | C38 | sing | 1.53Å | 1.54Å | |
| C38 | C39 | sing | 1.51Å | 1.50Å | |
| O40 | C39 | doub | 1.21Å | 1.22Å | |
| C39 | N41 | sing | 1.35Å | 1.33Å | |
| N41 | C42 | sing | 1.46Å | 1.45Å | |
| C42 | C43 | sing | 1.53Å | 1.53Å | |
| C43 | S44 | sing | 1.81Å | 1.75Å | |
| S44 | C1 | sing | 1.71Å | 1.69Å | |
| O5 | C1 | doub | 1.21Å | 1.23Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C4 | C3 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | O1 | doub | 1.21Å | 1.22Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| N41 | H6 | sing | 0.97Å | 1.00Å | |
| C42 | H7 | sing | 1.09Å | 1.10Å | |
| C42 | H8 | sing | 1.09Å | 1.10Å | |
| C43 | H9 | sing | 1.09Å | 1.10Å | |
| C43 | H10 | sing | 1.09Å | 1.10Å | |
| C38 | H11 | sing | 1.09Å | 1.10Å | |
| C38 | H12 | sing | 1.09Å | 1.10Å | |
| C37 | H13 | sing | 1.09Å | 1.10Å | |
| C37 | H14 | sing | 1.09Å | 1.10Å | |
| N36 | H15 | sing | 0.97Å | 1.00Å | |
| C32 | H16 | sing | 1.09Å | 1.10Å | |
| O33 | H17 | sing | 0.97Å | 0.95Å | |
| C31 | H18 | sing | 1.09Å | 1.10Å | |
| C31 | H19 | sing | 1.09Å | 1.10Å | |
| C31 | H20 | sing | 1.09Å | 1.10Å | |
| C30 | H21 | sing | 1.09Å | 1.10Å | |
| C30 | H22 | sing | 1.09Å | 1.10Å | |
| C30 | H23 | sing | 1.09Å | 1.10Å | |
| C28 | H24 | sing | 1.09Å | 1.10Å | |
| C28 | H25 | sing | 1.09Å | 1.10Å | |
| O23 | H26 | sing | 0.97Å | 0.95Å | |
| O26 | H27 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O25 | P24 | O23 | 101.2° | 109.5° |
| O25 | P24 | O26 | 114.3° | 109.4° |
| O25 | P24 | O27 | 109.8° | 109.5° |
| O23 | P24 | O26 | 110.7° | 109.5° |
| O23 | P24 | O27 | 112.7° | 109.5° |
| P24 | O23 | H26 | 109.5° | 114.0° |
| O26 | P24 | O27 | 108.2° | 109.5° |
| P24 | O26 | H27 | 109.5° | 114.0° |
| P24 | O27 | C28 | 116.9° | 123.0° |
| O27 | C28 | C29 | 115.4° | 109.5° |
| O27 | C28 | H24 | 108.0° | 109.4° |
| O27 | C28 | H25 | 108.0° | 109.4° |
| C28 | C29 | C31 | 103.5° | 109.5° |
| C28 | C29 | C30 | 111.6° | 109.5° |
| C28 | C29 | C32 | 107.5° | 109.5° |
| C29 | C28 | H24 | 107.9° | 109.5° |
| C29 | C28 | H25 | 107.9° | 109.5° |
| C31 | C29 | C30 | 109.4° | 109.5° |
| C31 | C29 | C32 | 113.9° | 109.4° |
| C29 | C31 | H18 | 109.5° | 109.4° |
| C29 | C31 | H19 | 109.5° | 109.5° |
| C29 | C31 | H20 | 109.5° | 109.5° |
| C30 | C29 | C32 | 110.7° | 109.5° |
| C29 | C30 | H21 | 109.5° | 109.4° |
| C29 | C30 | H22 | 109.5° | 109.4° |
| C29 | C30 | H23 | 109.5° | 109.5° |
| C29 | C32 | O33 | 115.1° | 109.5° |
| C29 | C32 | C34 | 111.6° | 109.5° |
| C29 | C32 | H16 | 105.9° | 109.4° |
| O33 | C32 | C34 | 109.8° | 109.5° |
| O33 | C32 | H16 | 107.2° | 109.5° |
| C32 | O33 | H17 | 109.5° | 114.0° |
| C32 | C34 | O35 | 117.6° | 120.0° |
| C32 | C34 | N36 | 118.5° | 120.0° |
| C34 | C32 | H16 | 106.6° | 109.5° |
| O35 | C34 | N36 | 123.9° | 120.0° |
| C34 | N36 | C37 | 122.8° | 120.0° |
| C34 | N36 | H15 | 118.6° | 120.0° |
| N36 | C37 | C38 | 112.0° | 109.5° |
| N36 | C37 | H13 | 108.8° | 109.5° |
| N36 | C37 | H14 | 108.8° | 109.4° |
| C37 | N36 | H15 | 118.6° | 120.0° |
| C37 | C38 | C39 | 104.8° | 109.5° |
| C37 | C38 | H11 | 110.6° | 109.5° |
| C37 | C38 | H12 | 110.6° | 109.4° |
| C38 | C37 | H13 | 108.8° | 109.5° |
| C38 | C37 | H14 | 108.8° | 109.5° |
| C38 | C39 | O40 | 118.9° | 120.0° |
| C38 | C39 | N41 | 116.0° | 120.0° |
| C39 | C38 | H11 | 110.6° | 109.5° |
| C39 | C38 | H12 | 110.6° | 109.5° |
| O40 | C39 | N41 | 125.0° | 120.0° |
| C39 | N41 | C42 | 121.4° | 120.0° |
| C39 | N41 | H6 | 119.3° | 120.0° |
| N41 | C42 | C43 | 112.8° | 109.5° |
| C42 | N41 | H6 | 119.3° | 120.0° |
| N41 | C42 | H7 | 108.6° | 109.4° |
| N41 | C42 | H8 | 108.6° | 109.5° |
| C42 | C43 | S44 | 106.0° | 109.5° |
| C43 | C42 | H7 | 108.6° | 109.5° |
| C43 | C42 | H8 | 108.6° | 109.5° |
| C42 | C43 | H9 | 110.3° | 109.4° |
| C42 | C43 | H10 | 110.4° | 109.4° |
| C43 | S44 | C1 | 113.3° | 100.0° |
| S44 | C43 | H9 | 110.3° | 109.5° |
| S44 | C43 | H10 | 110.3° | 109.5° |
| S44 | C1 | O5 | 120.5° | 120.0° |
| S44 | C1 | C2 | 119.7° | 120.0° |
| O5 | C1 | C2 | 119.8° | 120.0° |
| C1 | C2 | C3 | 109.1° | 109.5° |
| C1 | C2 | H1 | 109.6° | 109.5° |
| C1 | C2 | H2 | 109.6° | 109.5° |
| C4 | C3 | C2 | 120.1° | 120.0° |
| C4 | C3 | O1 | 121.8° | 120.0° |
| C3 | C4 | H3 | 109.5° | 109.5° |
| C3 | C4 | H4 | 109.5° | 109.4° |
| C3 | C4 | H5 | 109.5° | 109.4° |
| C2 | C3 | O1 | 118.1° | 120.0° |
| C3 | C2 | H1 | 109.5° | 109.5° |
| C3 | C2 | H2 | 109.6° | 109.5° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H3 | C4 | H4 | 109.4° | 109.5° |
| H3 | C4 | H5 | 109.5° | 109.5° |
| H4 | C4 | H5 | 109.5° | 109.4° |
| H7 | C42 | H8 | 109.5° | 109.4° |
| H9 | C43 | H10 | 109.4° | 109.4° |
| H11 | C38 | H12 | 109.5° | 109.5° |
| H13 | C37 | H14 | 109.5° | 109.4° |
| H18 | C31 | H19 | 109.5° | 109.5° |
| H18 | C31 | H20 | 109.5° | 109.4° |
| H19 | C31 | H20 | 109.5° | 109.5° |
| H21 | C30 | H22 | 109.5° | 109.4° |
| H21 | C30 | H23 | 109.5° | 109.5° |
| H22 | C30 | H23 | 109.5° | 109.5° |
| H24 | C28 | H25 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O25 | P24 | O23 | O26 | 121.5° | 120.0° |
| O25 | P24 | O23 | O27 | 117.2° | 120.0° |
| O25 | P24 | O26 | O27 | 122.6° | 120.0° |
| O25 | P24 | O27 | C28 | 6.1° | 55.0° |
| O25 | P24 | O23 | H26 | 0.0° | 60.0° |
| O25 | P24 | O26 | H27 | 0.0° | 180.0° |
| O23 | P24 | O26 | O27 | 124.0° | 120.0° |
| O23 | P24 | O27 | C28 | 105.9° | 175.0° |
| O23 | P24 | O26 | H27 | 113.4° | 60.0° |
| O26 | P24 | O27 | C28 | 131.4° | 65.0° |
| O26 | P24 | O23 | H26 | 121.5° | 59.9° |
| P24 | O27 | C28 | C29 | 177.0° | 180.0° |
| P24 | O27 | C28 | H24 | 62.1° | 60.0° |
| P24 | O27 | C28 | H25 | 56.2° | 59.9° |
| O27 | P24 | O23 | H26 | 117.2° | 179.9° |
| O27 | P24 | O26 | H27 | 122.6° | 60.0° |
| O27 | C28 | C29 | H24 | 120.9° | 120.0° |
| O27 | C28 | C29 | H25 | 120.9° | 120.0° |
| O27 | C28 | C29 | C31 | 163.0° | 60.0° |
| O27 | C28 | C29 | C30 | 79.4° | 60.0° |
| O27 | C28 | C29 | C32 | 42.2° | 180.0° |
| O27 | C28 | H24 | H25 | 117.3° | 119.9° |
| C28 | C29 | C31 | C30 | 119.1° | 120.0° |
| C28 | C29 | C31 | C32 | 116.5° | 120.0° |
| C28 | C29 | C30 | C32 | 119.7° | 120.0° |
| C28 | C29 | C32 | O33 | 76.1° | 54.1° |
| C28 | C29 | C32 | C34 | 157.9° | 174.1° |
| C28 | C29 | C32 | H16 | 42.2° | 66.0° |
| C28 | C29 | C31 | H18 | 180.0° | 55.6° |
| C28 | C29 | C31 | H19 | 60.0° | 64.4° |
| C28 | C29 | C31 | H20 | 60.0° | 175.6° |
| C28 | C29 | C30 | H21 | 180.0° | 60.0° |
| C28 | C29 | C30 | H22 | 60.0° | 59.9° |
| C28 | C29 | C30 | H23 | 60.0° | 180.0° |
| C29 | C28 | H24 | H25 | 117.3° | 120.0° |
| C31 | C29 | C30 | C32 | 126.3° | 119.9° |
| C31 | C29 | C32 | O33 | 169.7° | 174.1° |
| C31 | C29 | C32 | C34 | 43.8° | 65.9° |
| C31 | C29 | C32 | H16 | 71.9° | 54.0° |
| C29 | C31 | H18 | H19 | 120.0° | 120.0° |
| C29 | C31 | H18 | H20 | 120.0° | 120.0° |
| C29 | C31 | H19 | H20 | 120.0° | 120.1° |
| C31 | C29 | C30 | H21 | 66.0° | 180.0° |
| C31 | C29 | C30 | H22 | 174.0° | 60.1° |
| C31 | C29 | C30 | H23 | 54.0° | 60.0° |
| C31 | C29 | C28 | H24 | 76.1° | 180.0° |
| C31 | C29 | C28 | H25 | 42.2° | 60.0° |
| C30 | C29 | C32 | O33 | 46.0° | 66.0° |
| C30 | C29 | C32 | C34 | 80.0° | 54.0° |
| C30 | C29 | C32 | H16 | 164.3° | 174.0° |
| C30 | C29 | C31 | H18 | 60.9° | 64.4° |
| C30 | C29 | C31 | H19 | 59.1° | 175.6° |
| C30 | C29 | C31 | H20 | 179.1° | 55.6° |
| C29 | C30 | H21 | H22 | 120.0° | 119.9° |
| C29 | C30 | H21 | H23 | 120.0° | 120.0° |
| C29 | C30 | H22 | H23 | 120.0° | 120.0° |
| C30 | C29 | C28 | H24 | 41.5° | 60.0° |
| C30 | C29 | C28 | H25 | 159.7° | 180.0° |
| C29 | C32 | O33 | C34 | 126.9° | 120.0° |
| C29 | C32 | O33 | H16 | 117.6° | 120.0° |
| C29 | C32 | C34 | H16 | 115.3° | 120.0° |
| C29 | C32 | C34 | O35 | 86.8° | 71.8° |
| C29 | C32 | C34 | N36 | 91.1° | 108.3° |
| C29 | C32 | O33 | H17 | 180.0° | 60.0° |
| C32 | C29 | C31 | H18 | 63.5° | 175.6° |
| C32 | C29 | C31 | H19 | 176.5° | 55.6° |
| C32 | C29 | C31 | H20 | 56.5° | 64.4° |
| C32 | C29 | C30 | H21 | 60.3° | 60.1° |
| C32 | C29 | C30 | H22 | 59.7° | 180.0° |
| C32 | C29 | C30 | H23 | 179.7° | 60.0° |
| C32 | C29 | C28 | H24 | 163.0° | 60.0° |
| C32 | C29 | C28 | H25 | 78.7° | 60.0° |
| O33 | C32 | C34 | H16 | 115.8° | 120.0° |
| O33 | C32 | C34 | O35 | 144.3° | 168.2° |
| O33 | C32 | C34 | N36 | 37.8° | 11.8° |
| C32 | C34 | O35 | N36 | 177.8° | 180.0° |
| C32 | C34 | N36 | C37 | 174.3° | 174.9° |
| C32 | C34 | N36 | H15 | 5.7° | 5.1° |
| C34 | C32 | O33 | H17 | 53.1° | 60.0° |
| O35 | C34 | N36 | C37 | 3.4° | 5.1° |
| O35 | C34 | N36 | H15 | 176.6° | 174.8° |
| O35 | C34 | C32 | H16 | 28.5° | 48.2° |
| C34 | N36 | C37 | H15 | 180.0° | 179.9° |
| C34 | N36 | C37 | C38 | 96.0° | 180.0° |
| C34 | N36 | C37 | H13 | 24.3° | 59.9° |
| C34 | N36 | C37 | H14 | 143.6° | 60.0° |
| N36 | C34 | C32 | H16 | 153.7° | 131.8° |
| N36 | C37 | C38 | H13 | 120.4° | 120.1° |
| N36 | C37 | C38 | H14 | 120.3° | 120.0° |
| N36 | C37 | C38 | C39 | 84.9° | 180.0° |
| N36 | C37 | C38 | H11 | 34.4° | 59.9° |
| N36 | C37 | C38 | H12 | 155.9° | 60.0° |
| N36 | C37 | H13 | H14 | 118.9° | 119.9° |
| C37 | C38 | C39 | H11 | 119.2° | 120.0° |
| C37 | C38 | C39 | H12 | 119.3° | 119.9° |
| C37 | C38 | C39 | O40 | 82.8° | 0.0° |
| C37 | C38 | C39 | N41 | 93.2° | 180.0° |
| C37 | C38 | H11 | H12 | 122.2° | 119.9° |
| C38 | C37 | H13 | H14 | 118.9° | 120.0° |
| C38 | C37 | N36 | H15 | 84.0° | 0.1° |
| C38 | C39 | O40 | N41 | 175.6° | 179.9° |
| C38 | C39 | N41 | C42 | 172.7° | 180.0° |
| C38 | C39 | N41 | H6 | 7.3° | 0.1° |
| C39 | C38 | H11 | H12 | 122.2° | 120.1° |
| C39 | C38 | C37 | H13 | 154.8° | 60.0° |
| C39 | C38 | C37 | H14 | 35.5° | 60.0° |
| O40 | C39 | N41 | C42 | 3.0° | 0.1° |
| O40 | C39 | N41 | H6 | 177.0° | 180.0° |
| O40 | C39 | C38 | H11 | 36.4° | 120.0° |
| O40 | C39 | C38 | H12 | 158.0° | 120.0° |
| C39 | N41 | C42 | H6 | 180.0° | 179.9° |
| C39 | N41 | C42 | C43 | 137.4° | 179.9° |
| C39 | N41 | C42 | H7 | 16.9° | 60.0° |
| C39 | N41 | C42 | H8 | 102.1° | 59.9° |
| N41 | C39 | C38 | H11 | 147.6° | 60.0° |
| N41 | C39 | C38 | H12 | 26.1° | 60.1° |
| N41 | C42 | C43 | H7 | 120.5° | 120.0° |
| N41 | C42 | C43 | H8 | 120.5° | 120.1° |
| N41 | C42 | C43 | S44 | 174.3° | 180.0° |
| N41 | C42 | H7 | H8 | 118.5° | 120.0° |
| N41 | C42 | C43 | H9 | 54.9° | 60.0° |
| N41 | C42 | C43 | H10 | 66.2° | 59.9° |
| C42 | C43 | S44 | H9 | 119.5° | 120.0° |
| C42 | C43 | S44 | H10 | 119.5° | 120.0° |
| C42 | C43 | S44 | C1 | 64.3° | 180.0° |
| C43 | C42 | N41 | H6 | 42.6° | 0.1° |
| C43 | C42 | H7 | H8 | 118.5° | 120.0° |
| C42 | C43 | H9 | H10 | 121.6° | 119.9° |
| C43 | S44 | C1 | O5 | 5.2° | 0.2° |
| C43 | S44 | C1 | C2 | 175.7° | 180.0° |
| S44 | C43 | C42 | H7 | 65.2° | 60.0° |
| S44 | C43 | C42 | H8 | 53.8° | 60.0° |
| S44 | C43 | H9 | H10 | 121.6° | 120.0° |
| S44 | C1 | O5 | C2 | 179.1° | 179.8° |
| S44 | C1 | C2 | C3 | 177.5° | 179.7° |
| S44 | C1 | C2 | H1 | 57.6° | 60.2° |
| S44 | C1 | C2 | H2 | 62.6° | 59.8° |
| C1 | S44 | C43 | H9 | 55.2° | 60.0° |
| C1 | S44 | C43 | H10 | 176.3° | 60.0° |
| O5 | C1 | C2 | C3 | 1.6° | 0.0° |
| O5 | C1 | C2 | H1 | 121.6° | 120.0° |
| O5 | C1 | C2 | H2 | 118.3° | 120.0° |
| C1 | C2 | C3 | C4 | 91.3° | 179.9° |
| C1 | C2 | C3 | H1 | 119.9° | 120.0° |
| C1 | C2 | C3 | H2 | 120.0° | 120.0° |
| C1 | C2 | C3 | O1 | 88.3° | 0.0° |
| C1 | C2 | H1 | H2 | 120.2° | 120.0° |
| C4 | C3 | C2 | O1 | 179.7° | 180.0° |
| C4 | C3 | C2 | H1 | 148.8° | 60.0° |
| C4 | C3 | C2 | H2 | 28.6° | 60.0° |
| C3 | C4 | H3 | H4 | 120.0° | 120.0° |
| C3 | C4 | H3 | H5 | 120.0° | 120.0° |
| C3 | C4 | H4 | H5 | 120.0° | 119.9° |
| C3 | C2 | H1 | H2 | 120.2° | 120.0° |
| C2 | C3 | C4 | H3 | 179.6° | 90.0° |
| C2 | C3 | C4 | H4 | 60.4° | 150.0° |
| C2 | C3 | C4 | H5 | 59.6° | 30.0° |
| O1 | C3 | C2 | H1 | 31.6° | 120.0° |
| O1 | C3 | C2 | H2 | 151.7° | 120.0° |
| O1 | C3 | C4 | H3 | 0.0° | 90.0° |
| O1 | C3 | C4 | H4 | 120.0° | 30.1° |
| O1 | C3 | C4 | H5 | 120.0° | 150.0° |
| H3 | C4 | H4 | H5 | 120.0° | 120.1° |
| H6 | N41 | C42 | H7 | 163.1° | 120.1° |
| H6 | N41 | C42 | H8 | 77.8° | 120.0° |
| H7 | C42 | C43 | H9 | 175.3° | 180.0° |
| H7 | C42 | C43 | H10 | 54.3° | 60.1° |
| H8 | C42 | C43 | H9 | 65.6° | 60.1° |
| H8 | C42 | C43 | H10 | 173.3° | 180.0° |
| H11 | C38 | C37 | H13 | 86.0° | 180.0° |
| H11 | C38 | C37 | H14 | 154.7° | 60.0° |
| H12 | C38 | C37 | H13 | 35.5° | 60.0° |
| H12 | C38 | C37 | H14 | 83.8° | 180.0° |
| H13 | C37 | N36 | H15 | 155.7° | 120.0° |
| H14 | C37 | N36 | H15 | 36.4° | 120.1° |
| H16 | C32 | O33 | H17 | 62.4° | 180.0° |
| H18 | C31 | H19 | H20 | 120.0° | 119.9° |
| H21 | C30 | H22 | H23 | 120.0° | 120.0° |
