250
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | S1 | doub | 1.42Å | 1.48Å | |
| O1 | S1 | doub | 1.42Å | 1.48Å | |
| S1 | O3 | sing | 1.52Å | 1.48Å | |
| S1 | C1 | sing | 1.81Å | 1.67Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| O4 | C2 | sing | 1.43Å | 1.44Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | C4 | sing | 1.47Å | 1.45Å | |
| N1 | C7 | sing | 1.47Å | 1.47Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C7 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | N2 | sing | 1.47Å | 1.45Å | |
| N2 | C6 | sing | 1.47Å | 1.46Å | |
| N2 | C8 | sing | 1.47Å | 1.46Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C9 | O5 | sing | 1.43Å | 1.43Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C5 | H52 | sing | 1.09Å | 1.10Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | S1 | O1 | 108.7° | 121.0° |
| O2 | S1 | O3 | 110.1° | 104.3° |
| O2 | S1 | C1 | 107.7° | 110.5° |
| O1 | S1 | O3 | 109.3° | 104.3° |
| O1 | S1 | C1 | 112.1° | 110.5° |
| O3 | S1 | C1 | 108.8° | 104.5° |
| S1 | O3 | HO3 | 109.5° | 114.0° |
| S1 | C1 | C2 | 113.8° | 109.5° |
| S1 | C1 | H11 | 108.1° | 109.5° |
| S1 | C1 | H12 | 107.1° | 109.5° |
| C1 | C2 | O4 | 111.3° | 109.5° |
| C1 | C2 | C3 | 112.1° | 109.5° |
| C2 | C1 | H11 | 108.0° | 109.5° |
| C2 | C1 | H12 | 107.1° | 109.5° |
| C1 | C2 | H2 | 106.9° | 109.5° |
| O4 | C2 | C3 | 111.0° | 109.5° |
| O4 | C2 | H2 | 108.1° | 109.4° |
| C2 | O4 | HO4 | 109.5° | 114.0° |
| C2 | C3 | N1 | 102.8° | 109.5° |
| C3 | C2 | H2 | 107.2° | 109.4° |
| C2 | C3 | H31 | 111.7° | 109.5° |
| C2 | C3 | H32 | 113.1° | 109.5° |
| C3 | N1 | C4 | 118.2° | 111.0° |
| C3 | N1 | C7 | 121.0° | 111.0° |
| N1 | C3 | H31 | 111.7° | 109.5° |
| N1 | C3 | H32 | 113.2° | 109.4° |
| C4 | N1 | C7 | 120.8° | 110.8° |
| N1 | C4 | C5 | 103.7° | 109.4° |
| N1 | C4 | H41 | 111.4° | 109.5° |
| N1 | C4 | H42 | 112.7° | 109.5° |
| N1 | C7 | C6 | 109.2° | 109.4° |
| N1 | C7 | H71 | 109.5° | 109.4° |
| N1 | C7 | H72 | 109.6° | 109.5° |
| C4 | C5 | N2 | 101.2° | 109.4° |
| C4 | C5 | H51 | 112.3° | 109.5° |
| C4 | C5 | H52 | 114.0° | 109.5° |
| C5 | C4 | H41 | 111.5° | 109.5° |
| C5 | C4 | H42 | 112.7° | 109.5° |
| C7 | C6 | N2 | 107.9° | 109.4° |
| C6 | C7 | H71 | 109.6° | 109.5° |
| C6 | C7 | H72 | 109.6° | 109.5° |
| C7 | C6 | H61 | 110.0° | 109.4° |
| C7 | C6 | H62 | 110.3° | 109.5° |
| C5 | N2 | C6 | 120.2° | 110.9° |
| C5 | N2 | C8 | 118.3° | 111.0° |
| N2 | C5 | H51 | 112.3° | 109.5° |
| N2 | C5 | H52 | 114.0° | 109.5° |
| C6 | N2 | C8 | 121.5° | 111.0° |
| N2 | C6 | H61 | 110.0° | 109.5° |
| N2 | C6 | H62 | 110.3° | 109.5° |
| N2 | C8 | C9 | 106.0° | 109.5° |
| N2 | C8 | H81 | 110.7° | 109.5° |
| N2 | C8 | H82 | 111.4° | 109.5° |
| C8 | C9 | O5 | 108.1° | 109.5° |
| C9 | C8 | H81 | 110.6° | 109.5° |
| C9 | C8 | H82 | 111.4° | 109.5° |
| C8 | C9 | H91 | 109.9° | 109.5° |
| C8 | C9 | H92 | 110.2° | 109.5° |
| O5 | C9 | H91 | 109.9° | 109.5° |
| O5 | C9 | H92 | 110.2° | 109.5° |
| C9 | O5 | HO5 | 109.5° | 114.0° |
| H11 | C1 | H12 | 112.9° | 109.4° |
| H31 | C3 | H32 | 104.5° | 109.5° |
| H71 | C7 | H72 | 109.3° | 109.5° |
| H61 | C6 | H62 | 108.2° | 109.5° |
| H51 | C5 | H52 | 103.3° | 109.5° |
| H41 | C4 | H42 | 105.1° | 109.5° |
| H81 | C8 | H82 | 106.8° | 109.5° |
| H91 | C9 | H92 | 108.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | S1 | O1 | O3 | 120.2° | 116.7° |
| O2 | S1 | O1 | C1 | 119.0° | 131.5° |
| O2 | S1 | O3 | C1 | 117.9° | 116.1° |
| O2 | S1 | C1 | C2 | 174.3° | 68.4° |
| O2 | S1 | O3 | HO3 | 140.4° | 63.9° |
| O2 | S1 | C1 | H11 | 54.3° | 51.7° |
| O2 | S1 | C1 | H12 | 67.6° | 171.6° |
| O1 | S1 | O3 | C1 | 122.7° | 116.1° |
| O1 | S1 | C1 | C2 | 54.7° | 68.4° |
| O1 | S1 | O3 | HO3 | 100.2° | 63.9° |
| O1 | S1 | C1 | H11 | 65.3° | 171.6° |
| O1 | S1 | C1 | H12 | 172.8° | 51.7° |
| O3 | S1 | C1 | C2 | 66.4° | 180.0° |
| O3 | S1 | C1 | H11 | 173.6° | 59.9° |
| O3 | S1 | C1 | H12 | 51.7° | 60.0° |
| S1 | C1 | C2 | H11 | 120.0° | 120.0° |
| S1 | C1 | C2 | H12 | 118.1° | 120.0° |
| S1 | C1 | C2 | O4 | 42.8° | 60.0° |
| S1 | C1 | C2 | C3 | 82.2° | 180.0° |
| C1 | S1 | O3 | HO3 | 22.5° | 180.0° |
| S1 | C1 | H11 | H12 | 118.3° | 120.0° |
| S1 | C1 | C2 | H2 | 160.6° | 60.0° |
| C1 | C2 | O4 | C3 | 125.6° | 120.0° |
| C1 | C2 | O4 | H2 | 117.1° | 120.1° |
| C1 | C2 | C3 | H2 | 117.0° | 120.1° |
| C1 | C2 | C3 | N1 | 153.3° | 175.0° |
| C2 | C1 | H11 | H12 | 118.2° | 120.0° |
| C1 | C2 | O4 | HO4 | 16.1° | 60.0° |
| C1 | C2 | C3 | H31 | 33.3° | 55.0° |
| C1 | C2 | C3 | H32 | 84.3° | 65.0° |
| O4 | C2 | C3 | H2 | 117.9° | 119.9° |
| O4 | C2 | C3 | N1 | 81.6° | 65.0° |
| O4 | C2 | C1 | H11 | 77.3° | 180.0° |
| O4 | C2 | C1 | H12 | 160.9° | 60.0° |
| O4 | C2 | C3 | H31 | 158.4° | 175.0° |
| O4 | C2 | C3 | H32 | 40.8° | 55.0° |
| C2 | C3 | N1 | H31 | 120.0° | 120.0° |
| C2 | C3 | N1 | H32 | 122.4° | 120.0° |
| C2 | C3 | N1 | C4 | 56.9° | 170.0° |
| C2 | C3 | N1 | C7 | 121.5° | 66.2° |
| C3 | C2 | C1 | H11 | 157.7° | 60.0° |
| C3 | C2 | C1 | H12 | 35.9° | 60.0° |
| C3 | C2 | O4 | HO4 | 141.7° | 60.0° |
| C2 | C3 | H31 | H32 | 122.7° | 120.0° |
| C3 | N1 | C4 | C7 | 178.4° | 123.8° |
| C3 | N1 | C4 | C5 | 147.7° | 176.8° |
| C3 | N1 | C7 | C6 | 151.6° | 176.8° |
| N1 | C3 | C2 | H2 | 36.3° | 55.0° |
| N1 | C3 | H31 | H32 | 122.7° | 119.9° |
| C3 | N1 | C7 | H71 | 31.6° | 56.8° |
| C3 | N1 | C7 | H72 | 88.3° | 63.2° |
| C3 | N1 | C4 | H41 | 27.7° | 63.2° |
| C3 | N1 | C4 | H42 | 90.1° | 56.9° |
| N1 | C4 | C5 | H41 | 120.0° | 119.9° |
| N1 | C4 | C5 | H42 | 122.2° | 119.9° |
| C4 | N1 | C7 | C6 | 30.1° | 59.3° |
| N1 | C4 | C5 | N2 | 71.2° | 58.4° |
| C4 | N1 | C3 | H31 | 63.1° | 70.0° |
| C4 | N1 | C3 | H32 | 179.3° | 50.0° |
| C4 | N1 | C7 | H71 | 150.1° | 179.3° |
| C4 | N1 | C7 | H72 | 90.1° | 60.7° |
| N1 | C4 | C5 | H51 | 48.8° | 61.6° |
| N1 | C4 | C5 | H52 | 166.0° | 178.4° |
| N1 | C4 | H41 | H42 | 122.4° | 120.0° |
| C7 | N1 | C4 | C5 | 30.7° | 59.3° |
| N1 | C7 | C6 | H71 | 120.0° | 119.9° |
| N1 | C7 | C6 | H72 | 120.1° | 120.0° |
| N1 | C7 | C6 | N2 | 47.4° | 58.4° |
| C7 | N1 | C3 | H31 | 118.5° | 53.8° |
| C7 | N1 | C3 | H32 | 0.9° | 173.8° |
| N1 | C7 | H71 | H72 | 120.1° | 120.0° |
| N1 | C7 | C6 | H61 | 72.6° | 61.5° |
| N1 | C7 | C6 | H62 | 168.0° | 178.4° |
| C7 | N1 | C4 | H41 | 150.7° | 60.7° |
| C7 | N1 | C4 | H42 | 91.5° | 179.3° |
| C4 | C5 | N2 | H51 | 120.0° | 120.0° |
| C4 | C5 | N2 | H52 | 122.9° | 120.0° |
| C4 | C5 | N2 | C6 | 56.6° | 59.3° |
| C4 | C5 | N2 | C8 | 121.8° | 176.8° |
| C4 | C5 | H51 | H52 | 123.3° | 120.1° |
| C5 | C4 | H41 | H42 | 122.3° | 120.1° |
| C7 | C6 | N2 | C5 | 4.0° | 59.3° |
| C7 | C6 | N2 | H61 | 120.0° | 119.9° |
| C7 | C6 | N2 | H62 | 120.6° | 120.0° |
| C7 | C6 | N2 | C8 | 177.7° | 176.8° |
| C6 | C7 | H71 | H72 | 120.2° | 120.1° |
| C7 | C6 | H61 | H62 | 120.6° | 120.0° |
| C5 | N2 | C6 | C8 | 178.3° | 123.9° |
| C5 | N2 | C8 | C9 | 156.0° | 160.5° |
| C5 | N2 | C6 | H61 | 116.0° | 60.6° |
| C5 | N2 | C6 | H62 | 124.6° | 179.3° |
| N2 | C5 | H51 | H52 | 123.3° | 120.0° |
| N2 | C5 | C4 | H41 | 168.9° | 61.5° |
| N2 | C5 | C4 | H42 | 51.0° | 178.4° |
| C5 | N2 | C8 | H81 | 36.0° | 40.5° |
| C5 | N2 | C8 | H82 | 82.7° | 79.5° |
| C6 | N2 | C8 | C9 | 25.7° | 75.7° |
| N2 | C6 | C7 | H71 | 167.4° | 178.4° |
| N2 | C6 | C7 | H72 | 72.7° | 61.6° |
| N2 | C6 | H61 | H62 | 120.6° | 120.1° |
| C6 | N2 | C5 | H51 | 63.5° | 60.6° |
| C6 | N2 | C5 | H52 | 179.4° | 179.3° |
| C6 | N2 | C8 | H81 | 145.6° | 164.3° |
| C6 | N2 | C8 | H82 | 95.7° | 44.3° |
| N2 | C8 | C9 | H81 | 120.0° | 120.0° |
| N2 | C8 | C9 | H82 | 121.4° | 120.0° |
| N2 | C8 | C9 | O5 | 121.6° | 64.7° |
| C8 | N2 | C6 | H61 | 62.3° | 63.3° |
| C8 | N2 | C6 | H62 | 57.1° | 56.8° |
| C8 | N2 | C5 | H51 | 118.1° | 63.2° |
| C8 | N2 | C5 | H52 | 1.0° | 56.8° |
| N2 | C8 | H81 | H82 | 121.5° | 120.0° |
| N2 | C8 | C9 | H91 | 118.4° | 175.3° |
| N2 | C8 | C9 | H92 | 1.0° | 55.3° |
| C8 | C9 | O5 | H91 | 120.0° | 120.0° |
| C8 | C9 | O5 | H92 | 120.5° | 120.0° |
| C9 | C8 | H81 | H82 | 121.4° | 120.0° |
| C8 | C9 | H91 | H92 | 120.5° | 120.0° |
| C8 | C9 | O5 | HO5 | 35.3° | 180.0° |
| O5 | C9 | C8 | H81 | 1.6° | 55.3° |
| O5 | C9 | C8 | H82 | 117.1° | 175.3° |
| O5 | C9 | H91 | H92 | 120.6° | 120.0° |
| H11 | C1 | C2 | H2 | 40.5° | 60.0° |
| H12 | C1 | C2 | H2 | 81.3° | 180.0° |
| H2 | C2 | O4 | HO4 | 101.0° | 180.0° |
| H2 | C2 | C3 | H31 | 83.7° | 65.0° |
| H2 | C2 | C3 | H32 | 158.7° | 174.9° |
| H71 | C7 | C6 | H61 | 47.4° | 58.4° |
| H71 | C7 | C6 | H62 | 72.0° | 61.6° |
| H72 | C7 | C6 | H61 | 167.3° | 178.5° |
| H72 | C7 | C6 | H62 | 47.9° | 58.4° |
| H51 | C5 | C4 | H41 | 71.2° | 178.5° |
| H51 | C5 | C4 | H42 | 171.0° | 58.4° |
| H52 | C5 | C4 | H41 | 46.0° | 58.4° |
| H52 | C5 | C4 | H42 | 71.9° | 61.7° |
| H81 | C8 | C9 | H91 | 121.6° | 64.7° |
| H81 | C8 | C9 | H92 | 119.0° | 175.3° |
| H82 | C8 | C9 | H91 | 2.9° | 55.3° |
| H82 | C8 | C9 | H92 | 122.4° | 64.7° |
| H91 | C9 | O5 | HO5 | 155.3° | 60.0° |
| H92 | C9 | O5 | HO5 | 85.2° | 60.0° |
