QAH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1S | S | doub | 1.42Å | 1.46Å | |
| C6 | O6 | sing | 1.43Å | 1.45Å | |
| C6 | C5 | sing | 1.53Å | 1.51Å | |
| O2S | S | doub | 1.42Å | 1.47Å | |
| S | O3S | sing | 1.52Å | 1.47Å | |
| S | O3 | sing | 1.52Å | 1.55Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | O4 | sing | 1.43Å | 1.45Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C5 | O5 | sing | 1.43Å | 1.42Å | |
| O3 | C3 | sing | 1.43Å | 1.41Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| O5 | C1 | sing | 1.43Å | 1.42Å | |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| C2 | O2 | sing | 1.43Å | 1.44Å | |
| C1 | O1 | sing | 1.43Å | 1.41Å | |
| O1 | C2' | sing | 1.43Å | 1.43Å | |
| C2' | C3' | sing | 1.51Å | 1.50Å | |
| C3' | N1 | doub | 1.28Å | 1.26Å | |
| C3' | C4' | sing | 1.51Å | 1.49Å | |
| O4' | C4' | sing | 1.43Å | 1.43Å | |
| C4' | C5' | sing | 1.51Å | 1.51Å | |
| C5' | C6' | doub | 1.31Å | 1.32Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2' | H3 | sing | 1.09Å | 1.10Å | |
| C2' | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4' | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5' | H9 | sing | 1.08Å | 1.08Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6' | H12 | sing | 1.08Å | 1.08Å | |
| C6' | H13 | sing | 1.08Å | 1.08Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| O2 | H15 | sing | 0.97Å | 0.95Å | |
| O4 | H16 | sing | 0.97Å | 0.95Å | |
| O4' | H17 | sing | 0.97Å | 0.95Å | |
| O6 | H18 | sing | 0.97Å | 0.95Å | |
| O3S | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1S | S | O2S | 109.2° | 123.2° |
| O1S | S | O3S | 109.9° | 106.4° |
| O1S | S | O3 | 111.0° | 106.4° |
| O6 | C6 | C5 | 110.3° | 109.5° |
| O6 | C6 | H10 | 109.3° | 109.4° |
| O6 | C6 | H11 | 109.3° | 109.4° |
| C6 | O6 | H18 | 109.5° | 114.0° |
| C6 | C5 | C4 | 109.3° | 109.5° |
| C6 | C5 | O5 | 111.5° | 109.5° |
| C6 | C5 | H8 | 108.9° | 109.5° |
| C5 | C6 | H10 | 109.3° | 109.5° |
| C5 | C6 | H11 | 109.3° | 109.5° |
| O2S | S | O3S | 111.7° | 106.4° |
| O2S | S | O3 | 108.8° | 106.4° |
| O3S | S | O3 | 106.2° | 107.2° |
| S | O3S | H19 | 109.5° | 113.9° |
| S | O3 | C3 | 120.0° | 114.0° |
| C5 | C4 | O4 | 111.9° | 109.5° |
| C5 | C4 | C3 | 109.3° | 109.1° |
| C4 | C5 | O5 | 108.2° | 109.4° |
| C5 | C4 | H6 | 108.1° | 109.5° |
| C4 | C5 | H8 | 108.7° | 109.5° |
| O4 | C4 | C3 | 110.3° | 109.5° |
| O4 | C4 | H6 | 109.0° | 109.6° |
| C4 | O4 | H16 | 109.5° | 114.0° |
| C4 | C3 | O3 | 109.9° | 109.6° |
| C4 | C3 | C2 | 111.0° | 109.0° |
| C4 | C3 | H5 | 108.7° | 109.5° |
| C3 | C4 | H6 | 108.1° | 109.6° |
| C5 | O5 | C1 | 111.5° | 114.2° |
| O5 | C5 | H8 | 110.3° | 109.5° |
| O3 | C3 | C2 | 108.1° | 109.6° |
| O3 | C3 | H5 | 110.3° | 109.6° |
| C3 | C2 | C1 | 109.4° | 109.2° |
| C3 | C2 | O2 | 109.0° | 109.5° |
| C3 | C2 | H2 | 110.1° | 109.5° |
| C2 | C3 | H5 | 108.8° | 109.5° |
| O5 | C1 | C2 | 107.3° | 109.4° |
| O5 | C1 | O1 | 109.6° | 109.5° |
| O5 | C1 | H1 | 111.5° | 109.5° |
| C1 | C2 | O2 | 106.7° | 109.6° |
| C2 | C1 | O1 | 106.2° | 109.5° |
| C2 | C1 | H1 | 110.2° | 109.4° |
| C1 | C2 | H2 | 110.2° | 109.5° |
| O2 | C2 | H2 | 111.3° | 109.5° |
| C2 | O2 | H15 | 109.5° | 114.0° |
| C1 | O1 | C2' | 108.3° | 114.0° |
| O1 | C1 | H1 | 111.7° | 109.5° |
| O1 | C2' | C3' | 105.5° | 109.5° |
| O1 | C2' | H3 | 110.4° | 109.5° |
| O1 | C2' | H4 | 110.4° | 109.5° |
| C2' | C3' | N1 | 120.3° | 120.0° |
| C2' | C3' | C4' | 119.1° | 120.0° |
| C3' | C2' | H3 | 110.4° | 109.5° |
| C3' | C2' | H4 | 110.4° | 109.5° |
| N1 | C3' | C4' | 120.5° | 120.0° |
| C3' | N1 | H14 | 112.0° | 120.0° |
| C3' | C4' | O4' | 107.6° | 109.4° |
| C3' | C4' | C5' | 108.5° | 109.5° |
| C3' | C4' | H7 | 110.7° | 109.4° |
| O4' | C4' | C5' | 107.8° | 109.5° |
| O4' | C4' | H7 | 111.7° | 109.5° |
| C4' | O4' | H17 | 109.5° | 114.0° |
| C4' | C5' | C6' | 120.0° | 120.0° |
| C5' | C4' | H7 | 110.5° | 109.5° |
| C4' | C5' | H9 | 120.0° | 120.0° |
| C6' | C5' | H9 | 120.0° | 120.0° |
| C5' | C6' | H12 | 120.0° | 120.0° |
| C5' | C6' | H13 | 120.0° | 120.0° |
| H3 | C2' | H4 | 109.5° | 109.4° |
| H10 | C6 | H11 | 109.5° | 109.5° |
| H12 | C6' | H13 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1S | S | O2S | O3S | 121.8° | 123.0° |
| O1S | S | O2S | O3 | 121.3° | 123.0° |
| O1S | S | O3S | O3 | 120.2° | 113.5° |
| O1S | S | O3 | C3 | 88.9° | 171.5° |
| O1S | S | O3S | H19 | 0.0° | 66.5° |
| O6 | C6 | C5 | H10 | 120.1° | 119.9° |
| O6 | C6 | C5 | H11 | 120.1° | 120.0° |
| O6 | C6 | C5 | C4 | 177.8° | 175.0° |
| O6 | C6 | C5 | O5 | 62.7° | 65.1° |
| O6 | C6 | C5 | H8 | 59.2° | 55.0° |
| O6 | C6 | H10 | H11 | 119.7° | 119.9° |
| C6 | C5 | C4 | O5 | 121.6° | 120.0° |
| C6 | C5 | C4 | H8 | 118.7° | 120.0° |
| C6 | C5 | C4 | O4 | 55.9° | 57.7° |
| C6 | C5 | C4 | C3 | 178.4° | 177.6° |
| C6 | C5 | O5 | H8 | 121.1° | 120.1° |
| C6 | C5 | O5 | C1 | 172.4° | 178.9° |
| C6 | C5 | C4 | H6 | 64.2° | 62.5° |
| C5 | C6 | H10 | H11 | 119.6° | 120.1° |
| C5 | C6 | O6 | H18 | 180.0° | 180.0° |
| O2S | S | O3S | O3 | 118.5° | 113.5° |
| O2S | S | O3 | C3 | 31.3° | 38.5° |
| O2S | S | O3S | H19 | 121.4° | 66.5° |
| O3S | S | O3 | C3 | 151.7° | 75.0° |
| S | O3 | C3 | C4 | 100.7° | 145.4° |
| S | O3 | C3 | C2 | 138.0° | 95.0° |
| S | O3 | C3 | H5 | 19.1° | 25.2° |
| O3 | S | O3S | H19 | 120.2° | 180.0° |
| C5 | C4 | O4 | C3 | 121.9° | 119.6° |
| C5 | C4 | O4 | H6 | 119.5° | 120.1° |
| C5 | C4 | C3 | H6 | 117.4° | 119.9° |
| C4 | C5 | O5 | H8 | 118.7° | 120.0° |
| C5 | C4 | C3 | O3 | 171.1° | 176.9° |
| C5 | C4 | C3 | C2 | 51.6° | 57.0° |
| C4 | C5 | O5 | C1 | 67.4° | 61.1° |
| C5 | C4 | C3 | H5 | 68.1° | 62.9° |
| C4 | C5 | C6 | H10 | 62.1° | 55.1° |
| C4 | C5 | C6 | H11 | 57.7° | 65.0° |
| C5 | C4 | O4 | H16 | 180.0° | 60.1° |
| O4 | C4 | C3 | H6 | 119.1° | 120.3° |
| O4 | C4 | C5 | O5 | 65.6° | 62.3° |
| O4 | C4 | C3 | O3 | 47.6° | 57.0° |
| O4 | C4 | C3 | C2 | 71.9° | 62.9° |
| O4 | C4 | C3 | H5 | 168.5° | 177.3° |
| O4 | C4 | C5 | H8 | 174.7° | 177.7° |
| C3 | C4 | C5 | O5 | 56.8° | 57.6° |
| C4 | C3 | O3 | C2 | 121.3° | 119.6° |
| C4 | C3 | O3 | H5 | 119.9° | 120.2° |
| C4 | C3 | C2 | H5 | 119.6° | 119.8° |
| C4 | C3 | C2 | C1 | 53.3° | 57.0° |
| C4 | C3 | C2 | O2 | 169.7° | 176.9° |
| C4 | C3 | C2 | H2 | 68.0° | 63.0° |
| C3 | C4 | C5 | H8 | 62.9° | 62.4° |
| C3 | C4 | O4 | H16 | 58.1° | 179.7° |
| C5 | O5 | C1 | C2 | 68.7° | 61.1° |
| C5 | O5 | C1 | O1 | 176.3° | 178.8° |
| C5 | O5 | C1 | H1 | 52.1° | 58.8° |
| O5 | C5 | C4 | H6 | 174.3° | 177.5° |
| O5 | C5 | C6 | H10 | 57.5° | 175.0° |
| O5 | C5 | C6 | H11 | 177.2° | 54.9° |
| O3 | C3 | C2 | H5 | 119.8° | 120.2° |
| O3 | C3 | C2 | C1 | 173.9° | 176.9° |
| O3 | C3 | C2 | O2 | 69.7° | 63.1° |
| O3 | C3 | C2 | H2 | 52.6° | 56.9° |
| O3 | C3 | C4 | H6 | 71.5° | 63.2° |
| C3 | C2 | C1 | O5 | 59.6° | 57.6° |
| C3 | C2 | C1 | O2 | 117.8° | 119.9° |
| C3 | C2 | C1 | H2 | 121.3° | 119.9° |
| C3 | C2 | O2 | H2 | 121.6° | 120.1° |
| C3 | C2 | C1 | O1 | 176.8° | 177.6° |
| C3 | C2 | C1 | H1 | 62.0° | 62.4° |
| C2 | C3 | C4 | H6 | 169.0° | 176.8° |
| C3 | C2 | O2 | H15 | 180.0° | 179.7° |
| O5 | C1 | C2 | O1 | 117.2° | 120.1° |
| O5 | C1 | C2 | H1 | 121.6° | 119.9° |
| O5 | C1 | C2 | O2 | 177.4° | 177.5° |
| O5 | C1 | O1 | H1 | 124.2° | 120.0° |
| O5 | C1 | O1 | C2' | 103.1° | 65.0° |
| O5 | C1 | C2 | H2 | 61.6° | 62.4° |
| C1 | O5 | C5 | H8 | 51.3° | 58.8° |
| C1 | C2 | O2 | H2 | 120.3° | 120.1° |
| C2 | C1 | O1 | H1 | 120.2° | 120.0° |
| C2 | C1 | O1 | C2' | 141.3° | 175.0° |
| C1 | C2 | C3 | H5 | 66.3° | 62.9° |
| C1 | C2 | O2 | H15 | 61.9° | 59.9° |
| O2 | C2 | C1 | O1 | 65.4° | 62.4° |
| O2 | C2 | C1 | H1 | 55.8° | 57.6° |
| O2 | C2 | C3 | H5 | 50.1° | 57.1° |
| C1 | O1 | C2' | C3' | 157.1° | 180.0° |
| O1 | C1 | C2 | H2 | 55.6° | 57.7° |
| C1 | O1 | C2' | H3 | 37.8° | 59.9° |
| C1 | O1 | C2' | H4 | 83.5° | 60.0° |
| O1 | C2' | C3' | H3 | 119.4° | 120.1° |
| O1 | C2' | C3' | H4 | 119.4° | 120.0° |
| O1 | C2' | C3' | N1 | 113.5° | 0.0° |
| O1 | C2' | C3' | C4' | 63.9° | 180.0° |
| C2' | O1 | C1 | H1 | 21.1° | 55.0° |
| O1 | C2' | H3 | H4 | 121.8° | 120.0° |
| C2' | C3' | N1 | C4' | 177.4° | 180.0° |
| C2' | C3' | C4' | O4' | 33.5° | 59.9° |
| C2' | C3' | C4' | C5' | 82.8° | 180.0° |
| C3' | C2' | H3 | H4 | 121.8° | 120.0° |
| C2' | C3' | C4' | H7 | 155.8° | 60.0° |
| C2' | C3' | N1 | H14 | 177.4° | 180.0° |
| N1 | C3' | C4' | O4' | 149.0° | 120.0° |
| N1 | C3' | C4' | C5' | 94.7° | 0.0° |
| N1 | C3' | C2' | H3 | 5.8° | 120.1° |
| N1 | C3' | C2' | H4 | 127.1° | 120.0° |
| N1 | C3' | C4' | H7 | 26.7° | 120.0° |
| C3' | C4' | O4' | C5' | 116.8° | 120.0° |
| C3' | C4' | O4' | H7 | 121.7° | 119.9° |
| C3' | C4' | C5' | H7 | 121.5° | 119.9° |
| C3' | C4' | C5' | C6' | 163.1° | 120.0° |
| C4' | C3' | C2' | H3 | 176.7° | 59.9° |
| C4' | C3' | C2' | H4 | 55.4° | 60.0° |
| C3' | C4' | C5' | H9 | 16.9° | 60.1° |
| C4' | C3' | N1 | H14 | 0.0° | 0.0° |
| C3' | C4' | O4' | H17 | 180.0° | 60.1° |
| O4' | C4' | C5' | H7 | 122.3° | 120.1° |
| O4' | C4' | C5' | C6' | 46.9° | 120.0° |
| O4' | C4' | C5' | H9 | 133.1° | 60.0° |
| C4' | C5' | C6' | H9 | 180.0° | 179.9° |
| C4' | C5' | C6' | H12 | 180.0° | 0.1° |
| C4' | C5' | C6' | H13 | 0.0° | 180.0° |
| C5' | C4' | O4' | H17 | 63.2° | 60.0° |
| C6' | C5' | C4' | H7 | 75.4° | 0.1° |
| C5' | C6' | H12 | H13 | 180.0° | 180.0° |
| H1 | C1 | C2 | H2 | 176.8° | 177.7° |
| H2 | C2 | C3 | H5 | 172.4° | 177.2° |
| H2 | C2 | O2 | H15 | 58.4° | 60.2° |
| H5 | C3 | C4 | H6 | 49.3° | 57.0° |
| H6 | C4 | C5 | H8 | 54.6° | 57.6° |
| H6 | C4 | O4 | H16 | 60.5° | 60.0° |
| H7 | C4' | C5' | H9 | 104.6° | 180.0° |
| H7 | C4' | O4' | H17 | 58.3° | 180.0° |
| H8 | C5 | C6 | H10 | 179.3° | 64.9° |
| H8 | C5 | C6 | H11 | 60.9° | 175.0° |
| H9 | C5' | C6' | H12 | 0.0° | 180.0° |
| H9 | C5' | C6' | H13 | 180.0° | 0.0° |
| H10 | C6 | O6 | H18 | 59.9° | 60.0° |
| H11 | C6 | O6 | H18 | 59.9° | 60.0° |
