O48
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C1 | O3 | sing | 1.43Å | 1.46Å | |
| N1 | S1 | sing | 1.66Å | 1.58Å | |
| O1 | S1 | doub | 1.42Å | 1.42Å | |
| S1 | O2 | doub | 1.42Å | 1.42Å | |
| S1 | O3 | sing | 1.52Å | 1.58Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C5 | C6 | sing | 1.53Å | 1.50Å | |
| C6 | C7 | sing | 1.53Å | 1.51Å | |
| C7 | C8 | sing | 1.53Å | 1.50Å | |
| C8 | C9 | sing | 1.53Å | 1.51Å | |
| C9 | C10 | sing | 1.53Å | 1.50Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| N1 | HN1A | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C10 | H10B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O3 | 108.1° | 109.5° |
| C1 | C2 | C3 | 115.1° | 109.5° |
| C2 | C1 | H1 | 109.9° | 109.4° |
| C2 | C1 | H1A | 109.9° | 109.5° |
| C1 | C2 | H2 | 107.6° | 109.4° |
| C1 | C2 | H2A | 107.6° | 109.4° |
| C1 | O3 | S1 | 120.2° | 114.0° |
| O3 | C1 | H1 | 109.9° | 109.4° |
| O3 | C1 | H1A | 110.0° | 109.5° |
| N1 | S1 | O1 | 110.0° | 106.4° |
| N1 | S1 | O2 | 108.4° | 106.4° |
| N1 | S1 | O3 | 107.9° | 107.2° |
| S1 | N1 | HN1 | 109.5° | 120.0° |
| S1 | N1 | HN1A | 109.4° | 120.0° |
| O1 | S1 | O2 | 118.6° | 123.2° |
| O1 | S1 | O3 | 107.1° | 106.4° |
| O2 | S1 | O3 | 104.2° | 106.4° |
| C2 | C3 | C4 | 115.3° | 109.5° |
| C3 | C2 | H2 | 107.6° | 109.5° |
| C3 | C2 | H2A | 107.6° | 109.5° |
| C2 | C3 | H3 | 107.6° | 109.5° |
| C2 | C3 | H3A | 107.6° | 109.5° |
| C3 | C4 | C5 | 112.8° | 109.5° |
| C4 | C3 | H3 | 107.6° | 109.5° |
| C4 | C3 | H3A | 107.6° | 109.4° |
| C3 | C4 | H4 | 108.4° | 109.5° |
| C3 | C4 | H4A | 108.4° | 109.4° |
| C4 | C5 | C6 | 114.3° | 109.5° |
| C5 | C4 | H4 | 108.4° | 109.5° |
| C5 | C4 | H4A | 108.4° | 109.5° |
| C4 | C5 | H5 | 107.9° | 109.5° |
| C4 | C5 | H5A | 107.9° | 109.4° |
| C5 | C6 | C7 | 113.6° | 109.5° |
| C6 | C5 | H5 | 107.9° | 109.5° |
| C6 | C5 | H5A | 107.9° | 109.5° |
| C5 | C6 | H6 | 108.1° | 109.5° |
| C5 | C6 | H6A | 108.2° | 109.5° |
| C6 | C7 | C8 | 113.2° | 109.5° |
| C7 | C6 | H6 | 108.1° | 109.5° |
| C7 | C6 | H6A | 108.1° | 109.4° |
| C6 | C7 | H7 | 108.3° | 109.5° |
| C6 | C7 | H7A | 108.2° | 109.5° |
| C7 | C8 | C9 | 114.5° | 109.5° |
| C8 | C7 | H7 | 108.3° | 109.5° |
| C8 | C7 | H7A | 108.2° | 109.4° |
| C7 | C8 | H8 | 107.8° | 109.5° |
| C7 | C8 | H8A | 107.8° | 109.4° |
| C8 | C9 | C10 | 114.7° | 109.5° |
| C9 | C8 | H8 | 107.8° | 109.5° |
| C9 | C8 | H8A | 107.8° | 109.5° |
| C8 | C9 | H9 | 107.8° | 109.5° |
| C8 | C9 | H9A | 107.8° | 109.5° |
| C10 | C9 | H9 | 107.8° | 109.5° |
| C10 | C9 | H9A | 107.8° | 109.4° |
| C9 | C10 | H10 | 109.5° | 109.5° |
| C9 | C10 | H10A | 109.4° | 109.5° |
| C9 | C10 | H10B | 109.5° | 109.4° |
| H1 | C1 | H1A | 109.0° | 109.5° |
| HN1 | N1 | HN1A | 109.5° | 120.0° |
| H2 | C2 | H2A | 111.2° | 109.5° |
| H3 | C3 | H3A | 111.3° | 109.4° |
| H4 | C4 | H4A | 110.5° | 109.5° |
| H5 | C5 | H5A | 111.0° | 109.5° |
| H6 | C6 | H6A | 110.8° | 109.5° |
| H7 | C7 | H7A | 110.7° | 109.5° |
| H8 | C8 | H8A | 111.1° | 109.5° |
| H9 | C9 | H9A | 111.1° | 109.4° |
| H10 | C10 | H10A | 109.5° | 109.5° |
| H10 | C10 | H10B | 109.5° | 109.5° |
| H10A | C10 | H10B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O3 | H1 | 120.0° | 120.0° |
| C2 | C1 | O3 | H1A | 120.0° | 120.0° |
| C2 | C1 | O3 | S1 | 105.8° | 180.0° |
| C1 | C2 | C3 | H2 | 120.0° | 120.0° |
| C1 | C2 | C3 | H2A | 120.0° | 120.0° |
| C1 | C2 | C3 | C4 | 75.1° | 180.0° |
| C2 | C1 | H1 | H1A | 120.5° | 119.9° |
| C1 | C2 | H2 | H2A | 117.7° | 119.9° |
| C1 | C2 | C3 | H3 | 164.9° | 59.9° |
| C1 | C2 | C3 | H3A | 44.9° | 60.0° |
| C1 | O3 | S1 | N1 | 45.6° | 74.9° |
| C1 | O3 | S1 | O1 | 72.8° | 38.6° |
| C1 | O3 | S1 | O2 | 160.7° | 171.5° |
| O3 | C1 | C2 | C3 | 59.5° | 180.0° |
| O3 | C1 | H1 | H1A | 120.6° | 120.0° |
| O3 | C1 | C2 | H2 | 179.5° | 60.0° |
| O3 | C1 | C2 | H2A | 60.5° | 60.0° |
| N1 | S1 | O1 | O2 | 125.5° | 123.0° |
| N1 | S1 | O1 | O3 | 117.1° | 114.1° |
| N1 | S1 | O2 | O3 | 114.8° | 114.1° |
| S1 | N1 | HN1 | HN1A | 120.0° | 179.9° |
| O1 | S1 | O2 | O3 | 119.0° | 122.9° |
| O1 | S1 | N1 | HN1 | 180.0° | 6.5° |
| O1 | S1 | N1 | HN1A | 60.0° | 173.6° |
| O2 | S1 | N1 | HN1 | 48.9° | 126.4° |
| O2 | S1 | N1 | HN1A | 71.1° | 53.5° |
| S1 | O3 | C1 | H1 | 14.2° | 60.0° |
| S1 | O3 | C1 | H1A | 134.2° | 59.9° |
| O3 | S1 | N1 | HN1 | 63.4° | 120.0° |
| O3 | S1 | N1 | HN1A | 176.6° | 60.1° |
| C2 | C3 | C4 | H3 | 120.0° | 120.1° |
| C2 | C3 | C4 | H3A | 120.0° | 120.0° |
| C2 | C3 | C4 | C5 | 179.0° | 180.0° |
| C3 | C2 | C1 | H1 | 179.5° | 60.0° |
| C3 | C2 | C1 | H1A | 60.5° | 60.0° |
| C3 | C2 | H2 | H2A | 117.7° | 120.0° |
| C2 | C3 | H3 | H3A | 117.6° | 120.0° |
| C2 | C3 | C4 | H4 | 59.0° | 60.0° |
| C2 | C3 | C4 | H4A | 61.0° | 60.0° |
| C3 | C4 | C5 | H4 | 120.0° | 120.0° |
| C3 | C4 | C5 | H4A | 120.0° | 120.0° |
| C3 | C4 | C5 | C6 | 176.6° | 180.0° |
| C4 | C3 | C2 | H2 | 44.9° | 60.0° |
| C4 | C3 | C2 | H2A | 164.9° | 60.0° |
| C4 | C3 | H3 | H3A | 117.6° | 119.9° |
| C3 | C4 | H4 | H4A | 118.7° | 119.9° |
| C3 | C4 | C5 | H5 | 63.4° | 60.0° |
| C3 | C4 | C5 | H5A | 56.6° | 60.0° |
| C4 | C5 | C6 | H5 | 120.0° | 120.0° |
| C4 | C5 | C6 | H5A | 120.0° | 119.9° |
| C4 | C5 | C6 | C7 | 177.2° | NaN° |
| C5 | C4 | C3 | H3 | 61.0° | 59.9° |
| C5 | C4 | C3 | H3A | 59.0° | 60.0° |
| C5 | C4 | H4 | H4A | 118.6° | 120.0° |
| C4 | C5 | H5 | H5A | 118.0° | 120.0° |
| C4 | C5 | C6 | H6 | 57.1° | 60.0° |
| C4 | C5 | C6 | H6A | 62.8° | 60.1° |
| C5 | C6 | C7 | H6 | 120.0° | 120.0° |
| C5 | C6 | C7 | H6A | 120.0° | 120.0° |
| C5 | C6 | C7 | C8 | 170.6° | 180.0° |
| C6 | C5 | C4 | H4 | 56.6° | 60.0° |
| C6 | C5 | C4 | H4A | 63.3° | 60.0° |
| C6 | C5 | H5 | H5A | 118.1° | 120.0° |
| C5 | C6 | H6 | H6A | 118.3° | 120.0° |
| C5 | C6 | C7 | H7 | 69.4° | 60.0° |
| C5 | C6 | C7 | H7A | 50.6° | 60.0° |
| C6 | C7 | C8 | H7 | 120.0° | 120.0° |
| C6 | C7 | C8 | H7A | 120.0° | 120.0° |
| C6 | C7 | C8 | C9 | 162.8° | 180.0° |
| C7 | C6 | C5 | H5 | 62.8° | 60.0° |
| C7 | C6 | C5 | H5A | 57.2° | 60.1° |
| C7 | C6 | H6 | H6A | 118.3° | 120.0° |
| C6 | C7 | H7 | H7A | 118.5° | 120.0° |
| C6 | C7 | C8 | H8 | 77.2° | 60.0° |
| C6 | C7 | C8 | H8A | 42.8° | 60.0° |
| C7 | C8 | C9 | H8 | 120.0° | 120.0° |
| C7 | C8 | C9 | H8A | 120.0° | 119.9° |
| C7 | C8 | C9 | C10 | 90.1° | 180.0° |
| C8 | C7 | C6 | H6 | 50.5° | 60.0° |
| C8 | C7 | C6 | H6A | 69.4° | 60.0° |
| C8 | C7 | H7 | H7A | 118.5° | 120.0° |
| C7 | C8 | H8 | H8A | 117.9° | 120.0° |
| C7 | C8 | C9 | H9 | 149.9° | 60.0° |
| C7 | C8 | C9 | H9A | 29.9° | 60.0° |
| C8 | C9 | C10 | H9 | 120.0° | 120.0° |
| C8 | C9 | C10 | H9A | 120.0° | 120.0° |
| C9 | C8 | C7 | H7 | 42.8° | 60.0° |
| C9 | C8 | C7 | H7A | 77.2° | 60.0° |
| C9 | C8 | H8 | H8A | 117.9° | 120.0° |
| C8 | C9 | H9 | H9A | 117.9° | 120.0° |
| C8 | C9 | C10 | H10 | 180.0° | 180.0° |
| C8 | C9 | C10 | H10A | 60.0° | 60.0° |
| C8 | C9 | C10 | H10B | 60.0° | 60.0° |
| C10 | C9 | C8 | H8 | 29.9° | 60.0° |
| C10 | C9 | C8 | H8A | 149.9° | 60.0° |
| C10 | C9 | H9 | H9A | 117.9° | 119.9° |
| C9 | C10 | H10 | H10A | 120.0° | 120.0° |
| C9 | C10 | H10 | H10B | 120.0° | 120.0° |
| C9 | C10 | H10A | H10B | 120.0° | 119.9° |
| H1 | C1 | C2 | H2 | 60.5° | 60.0° |
| H1 | C1 | C2 | H2A | 59.5° | 180.0° |
| H1A | C1 | C2 | H2 | 59.5° | 180.0° |
| H1A | C1 | C2 | H2A | 179.5° | 60.1° |
| H2 | C2 | C3 | H3 | 75.1° | 179.9° |
| H2 | C2 | C3 | H3A | 164.9° | 60.0° |
| H2A | C2 | C3 | H3 | 44.9° | 60.1° |
| H2A | C2 | C3 | H3A | 75.1° | 180.0° |
| H3 | C3 | C4 | H4 | 179.0° | 180.0° |
| H3 | C3 | C4 | H4A | 59.0° | 60.1° |
| H3A | C3 | C4 | H4 | 61.0° | 60.1° |
| H3A | C3 | C4 | H4A | 179.0° | 180.0° |
| H4 | C4 | C5 | H5 | 176.6° | 180.0° |
| H4 | C4 | C5 | H5A | 63.4° | 60.0° |
| H4A | C4 | C5 | H5 | 56.7° | 60.0° |
| H4A | C4 | C5 | H5A | 176.6° | 180.0° |
| H5 | C5 | C6 | H6 | 177.1° | 180.0° |
| H5 | C5 | C6 | H6A | 57.1° | 60.0° |
| H5A | C5 | C6 | H6 | 62.9° | 60.0° |
| H5A | C5 | C6 | H6A | 177.1° | NaN° |
| H6 | C6 | C7 | H7 | 170.6° | 180.0° |
| H6 | C6 | C7 | H7A | 69.4° | 60.0° |
| H6A | C6 | C7 | H7 | 50.6° | 60.0° |
| H6A | C6 | C7 | H7A | 170.6° | 180.0° |
| H7 | C7 | C8 | H8 | 162.8° | 180.0° |
| H7 | C7 | C8 | H8A | 77.2° | 60.0° |
| H7A | C7 | C8 | H8 | 42.8° | 60.0° |
| H7A | C7 | C8 | H8A | 162.8° | NaN° |
| H8 | C8 | C9 | H9 | 90.1° | 180.0° |
| H8 | C8 | C9 | H9A | 149.9° | 60.0° |
| H8A | C8 | C9 | H9 | 29.9° | 60.0° |
| H8A | C8 | C9 | H9A | 90.1° | 180.0° |
| H9 | C9 | C10 | H10 | 60.0° | 59.9° |
| H9 | C9 | C10 | H10A | 180.0° | 180.0° |
| H9 | C9 | C10 | H10B | 60.0° | 60.1° |
| H9A | C9 | C10 | H10 | 60.0° | 60.0° |
| H9A | C9 | C10 | H10A | 60.0° | 60.1° |
| H9A | C9 | C10 | H10B | 180.0° | 180.0° |
| H10 | C10 | H10A | H10B | 120.0° | 120.0° |
