BOW
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 | 1.47Å | |
| 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 | 1.59Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C4 | C5 | sing | 1.53Å | 1.50Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C7 | C8 | sing | 1.53Å | 1.51Å | |
| 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 | |
| C8 | H8B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O3 | 107.5° | 109.5° |
| C1 | C2 | C3 | 114.4° | 109.5° |
| C2 | C1 | H1 | 110.1° | 109.5° |
| C2 | C1 | H1A | 110.1° | 109.5° |
| C1 | C2 | H2 | 107.9° | 109.5° |
| C1 | C2 | H2A | 107.9° | 109.5° |
| C1 | O3 | S1 | 119.5° | 114.0° |
| O3 | C1 | H1 | 110.1° | 109.5° |
| O3 | C1 | H1A | 110.1° | 109.4° |
| N1 | S1 | O1 | 109.4° | 106.4° |
| N1 | S1 | O2 | 108.6° | 106.4° |
| N1 | S1 | O3 | 106.7° | 107.2° |
| S1 | N1 | HN1 | 109.5° | 120.0° |
| S1 | N1 | HN1A | 109.5° | 120.0° |
| O1 | S1 | O2 | 118.4° | 123.2° |
| O1 | S1 | O3 | 107.6° | 106.4° |
| O2 | S1 | O3 | 105.5° | 106.4° |
| C2 | C3 | C4 | 114.4° | 109.5° |
| C3 | C2 | H2 | 107.9° | 109.5° |
| C3 | C2 | H2A | 107.9° | 109.5° |
| C2 | C3 | H3 | 107.9° | 109.5° |
| C2 | C3 | H3A | 107.9° | 109.5° |
| C3 | C4 | C5 | 113.4° | 109.5° |
| C4 | C3 | H3 | 107.9° | 109.5° |
| C4 | C3 | H3A | 107.9° | 109.4° |
| C3 | C4 | H4 | 108.2° | 109.5° |
| C3 | C4 | H4A | 108.2° | 109.4° |
| C4 | C5 | C6 | 114.1° | 109.5° |
| C5 | C4 | H4 | 108.2° | 109.5° |
| C5 | C4 | H4A | 108.2° | 109.5° |
| C4 | C5 | H5 | 108.0° | 109.5° |
| C4 | C5 | H5A | 108.0° | 109.4° |
| C5 | C6 | C7 | 114.7° | 109.5° |
| C6 | C5 | H5 | 108.0° | 109.5° |
| C6 | C5 | H5A | 108.0° | 109.5° |
| C5 | C6 | H6 | 107.8° | 109.5° |
| C5 | C6 | H6A | 107.8° | 109.5° |
| C6 | C7 | C8 | 115.1° | 109.5° |
| C7 | C6 | H6 | 107.8° | 109.5° |
| C7 | C6 | H6A | 107.8° | 109.5° |
| C6 | C7 | H7 | 107.6° | 109.5° |
| C6 | C7 | H7A | 107.6° | 109.4° |
| C8 | C7 | H7 | 107.6° | 109.5° |
| C8 | C7 | H7A | 107.6° | 109.5° |
| C7 | C8 | H8 | 109.5° | 109.5° |
| C7 | C8 | H8A | 109.5° | 109.5° |
| C7 | C8 | H8B | 109.5° | 109.4° |
| H1 | C1 | H1A | 108.8° | 109.5° |
| HN1 | N1 | HN1A | 109.5° | 120.0° |
| H2 | C2 | H2A | 111.0° | 109.5° |
| H3 | C3 | H3A | 111.0° | 109.5° |
| H4 | C4 | H4A | 110.7° | 109.5° |
| H5 | C5 | H5A | 110.9° | 109.5° |
| H6 | C6 | H6A | 111.1° | 109.5° |
| H7 | C7 | H7A | 111.3° | 109.5° |
| H8 | C8 | H8A | 109.5° | 109.5° |
| H8 | C8 | H8B | 109.5° | 109.5° |
| H8A | C8 | H8B | 109.5° | 109.5° |
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 | 109.2° | 180.0° |
| C1 | C2 | C3 | H2 | 120.0° | 120.0° |
| C1 | C2 | C3 | H2A | 120.0° | 120.0° |
| C1 | C2 | C3 | C4 | 85.8° | 180.0° |
| C2 | C1 | H1 | H1A | 120.8° | 120.0° |
| C1 | C2 | H2 | H2A | 118.0° | 120.0° |
| C1 | C2 | C3 | H3 | 154.2° | 60.0° |
| C1 | C2 | C3 | H3A | 34.2° | 60.0° |
| C1 | O3 | S1 | N1 | 50.4° | 75.0° |
| C1 | O3 | S1 | O1 | 66.9° | 38.5° |
| C1 | O3 | S1 | O2 | 165.8° | 171.5° |
| O3 | C1 | C2 | C3 | 64.7° | 180.0° |
| O3 | C1 | H1 | H1A | 120.8° | 120.0° |
| O3 | C1 | C2 | H2 | 175.3° | 60.0° |
| O3 | C1 | C2 | H2A | 55.3° | 60.0° |
| N1 | S1 | O1 | O2 | 125.1° | 122.9° |
| N1 | S1 | O1 | O3 | 115.5° | 114.1° |
| N1 | S1 | O2 | O3 | 114.1° | 114.0° |
| S1 | N1 | HN1 | HN1A | 120.0° | 179.9° |
| O1 | S1 | O2 | O3 | 120.4° | 123.0° |
| O1 | S1 | N1 | HN1 | 180.0° | 6.5° |
| O1 | S1 | N1 | HN1A | 60.0° | 173.6° |
| O2 | S1 | N1 | HN1 | 49.4° | 126.5° |
| O2 | S1 | N1 | HN1A | 70.6° | 53.5° |
| S1 | O3 | C1 | H1 | 10.8° | 60.0° |
| S1 | O3 | C1 | H1A | 130.8° | 60.1° |
| O3 | S1 | N1 | HN1 | 63.9° | 120.0° |
| O3 | S1 | N1 | HN1A | 176.1° | 60.0° |
| C2 | C3 | C4 | H3 | 120.0° | 120.0° |
| C2 | C3 | C4 | H3A | 120.0° | 120.0° |
| C2 | C3 | C4 | C5 | 165.2° | 180.0° |
| C3 | C2 | C1 | H1 | 175.2° | 60.0° |
| C3 | C2 | C1 | H1A | 55.3° | 60.0° |
| C3 | C2 | H2 | H2A | 118.0° | 120.0° |
| C2 | C3 | H3 | H3A | 118.0° | 120.0° |
| C2 | C3 | C4 | H4 | 45.2° | 60.0° |
| C2 | C3 | C4 | H4A | 74.8° | 60.0° |
| C3 | C4 | C5 | H4 | 120.0° | 120.0° |
| C3 | C4 | C5 | H4A | 120.0° | 120.0° |
| C3 | C4 | C5 | C6 | 155.9° | 180.0° |
| C4 | C3 | C2 | H2 | 34.2° | 60.0° |
| C4 | C3 | C2 | H2A | 154.2° | 60.0° |
| C4 | C3 | H3 | H3A | 118.0° | 120.0° |
| C3 | C4 | H4 | H4A | 118.4° | 120.0° |
| C3 | C4 | C5 | H5 | 35.9° | 60.0° |
| C3 | C4 | C5 | H5A | 84.1° | 60.0° |
| C4 | C5 | C6 | H5 | 120.0° | 120.0° |
| C4 | C5 | C6 | H5A | 120.0° | 120.0° |
| C4 | C5 | C6 | C7 | 164.8° | 180.0° |
| C5 | C4 | C3 | H3 | 74.8° | 60.0° |
| C5 | C4 | C3 | H3A | 45.2° | 60.0° |
| C5 | C4 | H4 | H4A | 118.4° | 120.0° |
| C4 | C5 | H5 | H5A | 118.1° | 120.0° |
| C4 | C5 | C6 | H6 | 44.8° | 60.0° |
| C4 | C5 | C6 | H6A | 75.3° | 60.0° |
| C5 | C6 | C7 | H6 | 120.0° | 120.0° |
| C5 | C6 | C7 | H6A | 120.0° | 120.0° |
| C5 | C6 | C7 | C8 | 61.1° | 180.0° |
| C6 | C5 | C4 | H4 | 84.1° | 60.0° |
| C6 | C5 | C4 | H4A | 35.9° | 60.0° |
| C6 | C5 | H5 | H5A | 118.1° | 120.0° |
| C5 | C6 | H6 | H6A | 117.9° | 120.0° |
| C5 | C6 | C7 | H7 | 58.9° | 60.0° |
| C5 | C6 | C7 | H7A | 178.9° | 60.0° |
| C6 | C7 | C8 | H7 | 120.0° | 120.0° |
| C6 | C7 | C8 | H7A | 120.0° | 120.0° |
| C7 | C6 | C5 | H5 | 75.2° | 60.0° |
| C7 | C6 | C5 | H5A | 44.8° | 60.0° |
| C7 | C6 | H6 | H6A | 117.9° | 120.0° |
| C6 | C7 | H7 | H7A | 117.7° | 120.0° |
| C6 | C7 | C8 | H8 | 180.0° | 180.0° |
| C6 | C7 | C8 | H8A | 60.0° | 59.9° |
| C6 | C7 | C8 | H8B | 60.0° | 60.0° |
| C8 | C7 | C6 | H6 | 178.9° | 60.0° |
| C8 | C7 | C6 | H6A | 58.9° | 60.0° |
| C8 | C7 | H7 | H7A | 117.7° | 120.0° |
| C7 | C8 | H8 | H8A | 120.0° | 120.0° |
| C7 | C8 | H8 | H8B | 120.0° | 120.0° |
| C7 | C8 | H8A | H8B | 120.0° | 119.9° |
| H1 | C1 | C2 | H2 | 55.2° | 60.0° |
| H1 | C1 | C2 | H2A | 64.7° | 180.0° |
| H1A | C1 | C2 | H2 | 64.7° | 180.0° |
| H1A | C1 | C2 | H2A | 175.3° | 60.0° |
| H2 | C2 | C3 | H3 | 85.8° | 180.0° |
| H2 | C2 | C3 | H3A | 154.2° | 60.0° |
| H2A | C2 | C3 | H3 | 34.2° | 60.0° |
| H2A | C2 | C3 | H3A | 85.8° | NaN° |
| H3 | C3 | C4 | H4 | 165.2° | 180.0° |
| H3 | C3 | C4 | H4A | 45.2° | 60.0° |
| H3A | C3 | C4 | H4 | 74.8° | 60.0° |
| H3A | C3 | C4 | H4A | 165.2° | 180.0° |
| H4 | C4 | C5 | H5 | 155.9° | 180.0° |
| H4 | C4 | C5 | H5A | 35.9° | 60.0° |
| H4A | C4 | C5 | H5 | 84.1° | 60.0° |
| H4A | C4 | C5 | H5A | 155.9° | 180.0° |
| H5 | C5 | C6 | H6 | 164.8° | 180.0° |
| H5 | C5 | C6 | H6A | 44.7° | 60.0° |
| H5A | C5 | C6 | H6 | 75.2° | 60.0° |
| H5A | C5 | C6 | H6A | 164.7° | 180.0° |
| H6 | C6 | C7 | H7 | 61.1° | 180.0° |
| H6 | C6 | C7 | H7A | 58.9° | 60.0° |
| H6A | C6 | C7 | H7 | 178.9° | 60.0° |
| H6A | C6 | C7 | H7A | 61.1° | 180.0° |
| H7 | C7 | C8 | H8 | 60.0° | 60.0° |
| H7 | C7 | C8 | H8A | 180.0° | 180.0° |
| H7 | C7 | C8 | H8B | 60.0° | 60.0° |
| H7A | C7 | C8 | H8 | 60.0° | 60.0° |
| H7A | C7 | C8 | H8A | 60.0° | 60.0° |
| H7A | C7 | C8 | H8B | 180.0° | 180.0° |
| H8 | C8 | H8A | H8B | 120.0° | 120.1° |
