XY9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O39 | S38 | doub | 1.42Å | 1.43Å | |
| O34 | S33 | doub | 1.42Å | 1.42Å | |
| C1 | C2 | sing | 1.53Å | 1.56Å | |
| C1 | O5 | sing | 1.43Å | 1.39Å | |
| S38 | O3 | sing | 1.52Å | 1.63Å | |
| S38 | O41 | doub | 1.42Å | 1.43Å | |
| S38 | O40 | sing | 1.52Å | 1.42Å | |
| O3 | C3 | sing | 1.43Å | 1.37Å | |
| C2 | O2 | sing | 1.43Å | 1.38Å | |
| C2 | C3 | sing | 1.53Å | 1.55Å | |
| O35 | S33 | doub | 1.42Å | 1.42Å | |
| S33 | O2 | sing | 1.52Å | 1.59Å | |
| S33 | O36 | sing | 1.52Å | 1.42Å | |
| O5 | C5 | sing | 1.43Å | 1.38Å | |
| C3 | C4 | sing | 1.53Å | 1.56Å | |
| C5 | C4 | sing | 1.53Å | 1.54Å | |
| C4 | O4 | sing | 1.43Å | 1.38Å | |
| O4 | S43 | sing | 1.52Å | 1.61Å | |
| O45 | S43 | doub | 1.42Å | 1.43Å | |
| S43 | O46 | doub | 1.42Å | 1.42Å | |
| S43 | O44 | sing | 1.52Å | 1.43Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C5 | H52 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | O1 | sing | 1.43Å | 1.40Å | |
| O36 | H6 | sing | 0.97Å | 0.95Å | |
| O40 | H5 | sing | 0.97Å | 0.95Å | |
| O44 | H7 | sing | 0.97Å | 0.95Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O39 | S38 | O3 | 102.8° | 106.3° |
| O39 | S38 | O41 | 111.8° | 123.2° |
| O39 | S38 | O40 | 110.8° | 106.4° |
| O34 | S33 | O35 | 110.9° | 123.2° |
| O34 | S33 | O2 | 103.5° | 106.4° |
| O34 | S33 | O36 | 113.7° | 106.4° |
| C2 | C1 | O5 | 111.1° | 109.4° |
| C1 | C2 | O2 | 107.2° | 109.5° |
| C1 | C2 | C3 | 113.0° | 109.2° |
| C1 | C2 | H2 | 108.7° | 109.5° |
| C2 | C1 | H1 | 107.8° | 109.5° |
| C2 | C1 | O1 | 109.2° | 109.5° |
| C1 | O5 | C5 | 114.6° | 114.1° |
| O5 | C1 | H1 | 110.1° | 109.5° |
| O5 | C1 | O1 | 108.7° | 109.5° |
| O3 | S38 | O41 | 105.5° | 106.4° |
| O3 | S38 | O40 | 106.8° | 107.2° |
| S38 | O3 | C3 | 128.7° | 114.0° |
| O41 | S38 | O40 | 117.7° | 106.4° |
| S38 | O40 | H5 | 109.5° | 114.0° |
| O3 | C3 | C2 | 105.0° | 109.5° |
| O3 | C3 | C4 | 104.9° | 109.5° |
| O3 | C3 | H3 | 112.3° | 109.6° |
| O2 | C2 | C3 | 108.0° | 109.6° |
| C2 | O2 | S33 | 129.3° | 114.0° |
| O2 | C2 | H2 | 111.1° | 109.5° |
| C2 | C3 | C4 | 115.7° | 109.0° |
| C3 | C2 | H2 | 108.8° | 109.5° |
| C2 | C3 | H3 | 109.5° | 109.5° |
| O35 | S33 | O2 | 106.7° | 106.4° |
| O35 | S33 | O36 | 112.5° | 106.4° |
| O2 | S33 | O36 | 109.0° | 107.2° |
| S33 | O36 | H6 | 109.5° | 114.0° |
| O5 | C5 | C4 | 113.8° | 109.4° |
| O5 | C5 | H51 | 108.4° | 109.5° |
| O5 | C5 | H52 | 108.4° | 109.5° |
| C3 | C4 | C5 | 110.2° | 109.2° |
| C3 | C4 | O4 | 111.8° | 109.5° |
| C4 | C3 | H3 | 109.4° | 109.5° |
| C3 | C4 | H4 | 106.8° | 109.5° |
| C5 | C4 | O4 | 111.7° | 109.5° |
| C4 | C5 | H51 | 108.4° | 109.5° |
| C4 | C5 | H52 | 108.4° | 109.5° |
| C5 | C4 | H4 | 107.0° | 109.5° |
| C4 | O4 | S43 | 125.4° | 114.0° |
| O4 | C4 | H4 | 109.1° | 109.6° |
| O4 | S43 | O45 | 105.3° | 106.4° |
| O4 | S43 | O46 | 108.1° | 106.4° |
| O4 | S43 | O44 | 107.2° | 107.2° |
| O45 | S43 | O46 | 112.7° | 123.2° |
| O45 | S43 | O44 | 111.0° | 106.4° |
| O46 | S43 | O44 | 112.1° | 106.4° |
| S43 | O44 | H7 | 109.5° | 114.0° |
| H51 | C5 | H52 | 109.4° | 109.5° |
| H1 | C1 | O1 | 109.9° | 109.5° |
| C1 | O1 | HO1 | 109.5° | 114.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O39 | S38 | O3 | O41 | 117.3° | 132.9° |
| O39 | S38 | O3 | O40 | 116.7° | 113.5° |
| O39 | S38 | O41 | O40 | 130.0° | 123.0° |
| O39 | S38 | O3 | C3 | 142.0° | 38.6° |
| O39 | S38 | O40 | H5 | 0.0° | 66.5° |
| O34 | S33 | O2 | C2 | 53.7° | 171.5° |
| O34 | S33 | O35 | O2 | 112.0° | 123.0° |
| O34 | S33 | O35 | O36 | 128.6° | 123.0° |
| O34 | S33 | O2 | O36 | 121.3° | 113.6° |
| O34 | S33 | O36 | H6 | 127.1° | 66.5° |
| C2 | C1 | O5 | H1 | 119.4° | 120.0° |
| C2 | C1 | O5 | O1 | 120.1° | 120.0° |
| C1 | C2 | C3 | O3 | 81.0° | 176.8° |
| C1 | C2 | O2 | C3 | 122.1° | 119.7° |
| C1 | C2 | O2 | H2 | 118.6° | 120.1° |
| C1 | C2 | C3 | H2 | 120.8° | 119.9° |
| C1 | C2 | O2 | S33 | 109.5° | 95.3° |
| C2 | C1 | O5 | C5 | 61.3° | 61.1° |
| C1 | C2 | C3 | C4 | 34.1° | 56.9° |
| C2 | C1 | H1 | O1 | 118.9° | 120.0° |
| C1 | C2 | C3 | H3 | 158.3° | 62.9° |
| C2 | C1 | O1 | HO1 | 180.0° | 179.9° |
| O5 | C1 | C2 | O2 | 74.1° | 177.5° |
| O5 | C1 | C2 | C3 | 44.8° | 57.5° |
| C1 | O5 | C5 | C4 | 64.9° | 61.2° |
| O5 | C1 | C2 | H2 | 165.7° | 62.3° |
| C1 | O5 | C5 | H51 | 55.8° | 58.8° |
| C1 | O5 | C5 | H52 | 174.5° | 178.9° |
| O5 | C1 | H1 | O1 | 119.7° | 120.0° |
| O5 | C1 | O1 | HO1 | 58.7° | 60.1° |
| O3 | S38 | O41 | O40 | 119.0° | 114.1° |
| S38 | O3 | C3 | C2 | 142.4° | 144.9° |
| S38 | O3 | C3 | C4 | 95.2° | 95.5° |
| S38 | O3 | C3 | H3 | 23.5° | 24.7° |
| O3 | S38 | O40 | H5 | 111.3° | 180.0° |
| O41 | S38 | O3 | C3 | 100.7° | 171.5° |
| O41 | S38 | O40 | H5 | 130.4° | 66.5° |
| O40 | S38 | O3 | C3 | 25.2° | 75.0° |
| O3 | C3 | C2 | O2 | 160.5° | 63.3° |
| O3 | C3 | C2 | C4 | 115.1° | 119.9° |
| O3 | C3 | C2 | H3 | 120.7° | 120.3° |
| O3 | C3 | C4 | H3 | 120.7° | 120.3° |
| O3 | C3 | C4 | C5 | 80.4° | 176.9° |
| O3 | C3 | C4 | O4 | 154.8° | 63.3° |
| O3 | C3 | C2 | H2 | 39.8° | 56.9° |
| O3 | C3 | C4 | H4 | 35.6° | 57.0° |
| O2 | C2 | C3 | H2 | 120.7° | 120.2° |
| C2 | O2 | S33 | O35 | 63.3° | 38.5° |
| C2 | O2 | S33 | O36 | 175.0° | 75.0° |
| O2 | C2 | C3 | C4 | 84.4° | 176.9° |
| O2 | C2 | C1 | H1 | 46.6° | 57.6° |
| O2 | C2 | C3 | H3 | 39.8° | 57.0° |
| O2 | C2 | C1 | O1 | 166.1° | 62.5° |
| C3 | C2 | O2 | S33 | 128.4° | 145.0° |
| C2 | C3 | C4 | H3 | 124.2° | 119.8° |
| C2 | C3 | C4 | C5 | 34.8° | 57.0° |
| C2 | C3 | C4 | O4 | 90.1° | 176.8° |
| C3 | C2 | C1 | H1 | 165.6° | 62.4° |
| C2 | C3 | C4 | H4 | 150.7° | 62.9° |
| C3 | C2 | C1 | O1 | 75.0° | 177.6° |
| O35 | S33 | O2 | O36 | 121.7° | 113.5° |
| O35 | S33 | O36 | H6 | 0.0° | 66.5° |
| S33 | O2 | C2 | H2 | 9.1° | 24.8° |
| O2 | S33 | O36 | H6 | 118.0° | 180.0° |
| O5 | C5 | C4 | C3 | 48.3° | 57.6° |
| O5 | C5 | C4 | H51 | 120.7° | 120.0° |
| O5 | C5 | C4 | H52 | 120.6° | 120.0° |
| O5 | C5 | C4 | O4 | 76.6° | 177.5° |
| O5 | C5 | H51 | H52 | 118.0° | 120.0° |
| C5 | O5 | C1 | H1 | 179.3° | 58.8° |
| O5 | C5 | C4 | H4 | 164.1° | 62.3° |
| C5 | O5 | C1 | O1 | 58.8° | 178.8° |
| C3 | C4 | C5 | O4 | 124.9° | 119.9° |
| C3 | C4 | C5 | H4 | 115.8° | 119.9° |
| C3 | C4 | O4 | H4 | 117.9° | 120.2° |
| C3 | C4 | O4 | S43 | 124.1° | 145.3° |
| C4 | C3 | C2 | H2 | 154.9° | 63.0° |
| C3 | C4 | C5 | H51 | 72.3° | 62.3° |
| C3 | C4 | C5 | H52 | 169.0° | 177.6° |
| C5 | C4 | O4 | H4 | 118.1° | 120.2° |
| C5 | C4 | O4 | S43 | 111.9° | 95.1° |
| C4 | C5 | H51 | H52 | 118.0° | 120.1° |
| C5 | C4 | C3 | H3 | 159.0° | 62.9° |
| C4 | O4 | S43 | O45 | 47.9° | 171.4° |
| C4 | O4 | S43 | O46 | 72.8° | 38.5° |
| C4 | O4 | S43 | O44 | 166.2° | 75.1° |
| O4 | C4 | C5 | H51 | 162.8° | 57.5° |
| O4 | C4 | C5 | H52 | 44.1° | 62.5° |
| O4 | C4 | C3 | H3 | 34.1° | 57.0° |
| O4 | S43 | O45 | O46 | 117.6° | 123.0° |
| O4 | S43 | O45 | O44 | 115.7° | 114.0° |
| O4 | S43 | O46 | O44 | 117.9° | 114.1° |
| S43 | O4 | C4 | H4 | 6.2° | 25.1° |
| O4 | S43 | O44 | H7 | 114.5° | 180.0° |
| O45 | S43 | O46 | O44 | 126.1° | 122.9° |
| O45 | S43 | O44 | H7 | 0.0° | 66.5° |
| O46 | S43 | O44 | H7 | 127.0° | 66.4° |
| H2 | C2 | C1 | H1 | 73.5° | 177.7° |
| H2 | C2 | C3 | H3 | 80.9° | 177.2° |
| H2 | C2 | C1 | O1 | 45.9° | 57.7° |
| H51 | C5 | C4 | H4 | 43.5° | 177.8° |
| H52 | C5 | C4 | H4 | 75.2° | 57.7° |
| H1 | C1 | O1 | HO1 | 61.9° | 59.9° |
| H3 | C3 | C4 | H4 | 85.1° | 177.2° |
