JHM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O9 | S | doub | 1.42Å | 1.45Å | |
| O7 | S | doub | 1.42Å | 1.45Å | |
| S | O8 | sing | 1.52Å | 1.45Å | |
| S | O6 | sing | 1.52Å | 1.57Å | |
| O5 | C1 | sing | 1.43Å | 1.42Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C1 | O1 | sing | 1.43Å | 1.45Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C4 | C3 | sing | 1.53Å | 1.55Å | |
| O3 | C3 | sing | 1.43Å | 1.40Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | C5 | sing | 1.53Å | 1.56Å | |
| C4 | O4 | sing | 1.43Å | 1.41Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| O5 | C5 | sing | 1.43Å | 1.43Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| O6 | C6 | sing | 1.43Å | 1.41Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O9 | S | O7 | 113.4° | 123.2° |
| O9 | S | O8 | 112.4° | 106.4° |
| O9 | S | O6 | 106.5° | 106.4° |
| O7 | S | O8 | 112.6° | 106.4° |
| O7 | S | O6 | 105.5° | 106.4° |
| O8 | S | O6 | 105.8° | 107.2° |
| S | O8 | HO8 | 109.5° | 114.0° |
| S | O6 | C6 | 125.6° | 114.0° |
| O5 | C1 | C2 | 110.1° | 109.4° |
| O5 | C1 | O1 | 110.1° | 109.5° |
| O5 | C1 | H1 | 108.5° | 109.5° |
| C1 | O5 | C5 | 113.7° | 114.1° |
| C2 | C1 | O1 | 109.2° | 109.5° |
| C2 | C1 | H1 | 109.4° | 109.5° |
| C1 | C2 | C3 | 107.0° | 109.2° |
| C1 | C2 | H2 | 110.3° | 109.5° |
| C1 | C2 | H2A | 110.3° | 109.5° |
| O1 | C1 | H1 | 109.4° | 109.5° |
| C1 | O1 | HO1 | 109.5° | 114.1° |
| C3 | C2 | H2 | 110.3° | 109.5° |
| C3 | C2 | H2A | 110.3° | 109.5° |
| C2 | C3 | C4 | 107.2° | 109.0° |
| C2 | C3 | O3 | 109.4° | 109.6° |
| C2 | C3 | H3 | 111.0° | 109.5° |
| H2 | C2 | H2A | 108.6° | 109.5° |
| C4 | C3 | O3 | 109.6° | 109.7° |
| C4 | C3 | H3 | 110.8° | 109.6° |
| C3 | C4 | C5 | 106.6° | 109.2° |
| C3 | C4 | O4 | 110.3° | 109.5° |
| C3 | C4 | H4 | 110.7° | 109.5° |
| O3 | C3 | H3 | 108.7° | 109.5° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| C5 | C4 | O4 | 109.1° | 109.6° |
| C5 | C4 | H4 | 111.8° | 109.6° |
| C4 | C5 | C6 | 115.8° | 109.5° |
| C4 | C5 | O5 | 111.1° | 109.4° |
| C4 | C5 | H5 | 102.8° | 109.4° |
| O4 | C4 | H4 | 108.3° | 109.5° |
| C4 | O4 | HO4 | 109.5° | 114.1° |
| C6 | C5 | O5 | 106.1° | 109.5° |
| C6 | C5 | H5 | 108.1° | 109.5° |
| C5 | C6 | O6 | 109.3° | 109.5° |
| C5 | C6 | H61 | 109.5° | 109.5° |
| C5 | C6 | H62 | 109.5° | 109.4° |
| O5 | C5 | H5 | 113.1° | 109.5° |
| O6 | C6 | H61 | 109.5° | 109.5° |
| O6 | C6 | H62 | 109.5° | 109.5° |
| H61 | C6 | H62 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O9 | S | O7 | O8 | 129.0° | 123.0° |
| O9 | S | O7 | O6 | 116.1° | 122.9° |
| O9 | S | O8 | O6 | 115.8° | 113.5° |
| O9 | S | O6 | C6 | 159.5° | 171.5° |
| O9 | S | O8 | HO8 | 0.0° | 66.5° |
| O7 | S | O8 | O6 | 114.7° | 113.5° |
| O7 | S | O6 | C6 | 79.7° | 38.5° |
| O7 | S | O8 | HO8 | 129.5° | 66.5° |
| O8 | S | O6 | C6 | 39.7° | 75.0° |
| S | O6 | C6 | C5 | 179.8° | 180.0° |
| S | O6 | C6 | H61 | 60.1° | 60.0° |
| S | O6 | C6 | H62 | 59.9° | 60.0° |
| O6 | S | O8 | HO8 | 115.8° | 180.0° |
| O5 | C1 | C2 | O1 | 121.1° | 120.0° |
| O5 | C1 | C2 | H1 | 119.2° | 120.0° |
| O5 | C1 | O1 | H1 | 119.2° | 120.1° |
| O5 | C1 | O1 | HO1 | 180.0° | 60.0° |
| O5 | C1 | C2 | C3 | 62.6° | 57.6° |
| O5 | C1 | C2 | H2 | 177.4° | 177.5° |
| O5 | C1 | C2 | H2A | 57.4° | 62.3° |
| C1 | O5 | C5 | C4 | 57.6° | 61.1° |
| C1 | O5 | C5 | C6 | 175.7° | 178.8° |
| C1 | O5 | C5 | H5 | 57.3° | 58.8° |
| C2 | C1 | O1 | H1 | 119.7° | 120.0° |
| C2 | C1 | O1 | HO1 | 58.9° | 180.0° |
| C1 | C2 | C3 | H2 | 120.0° | 120.0° |
| C1 | C2 | C3 | H2A | 120.0° | 119.9° |
| C1 | C2 | H2 | H2A | 121.0° | 120.1° |
| C1 | C2 | C3 | C4 | 63.8° | 56.9° |
| C1 | C2 | C3 | O3 | 177.4° | 177.0° |
| C1 | C2 | C3 | H3 | 57.4° | 62.9° |
| C2 | C1 | O5 | C5 | 60.3° | 61.1° |
| O1 | C1 | C2 | C3 | 58.5° | 62.4° |
| O1 | C1 | C2 | H2 | 61.5° | 57.6° |
| O1 | C1 | C2 | H2A | 178.5° | 177.7° |
| O1 | C1 | O5 | C5 | 60.2° | 58.9° |
| H1 | C1 | O1 | HO1 | 60.9° | 60.0° |
| H1 | C1 | C2 | C3 | 178.2° | 177.6° |
| H1 | C1 | C2 | H2 | 58.2° | 62.4° |
| H1 | C1 | C2 | H2A | 61.8° | 57.7° |
| H1 | C1 | O5 | C5 | 179.9° | 178.9° |
| C3 | C2 | H2 | H2A | 121.0° | 120.1° |
| C2 | C3 | C4 | O3 | 118.7° | 120.0° |
| C2 | C3 | C4 | H3 | 121.3° | 119.8° |
| C2 | C3 | O3 | H3 | 121.4° | 120.1° |
| C2 | C3 | O3 | HO3 | 180.0° | 59.9° |
| C2 | C3 | C4 | C5 | 60.5° | 56.9° |
| C2 | C3 | C4 | O4 | 178.8° | 176.9° |
| C2 | C3 | C4 | H4 | 61.4° | 63.0° |
| H2 | C2 | C3 | C4 | 176.1° | 176.9° |
| H2 | C2 | C3 | O3 | 57.4° | 63.1° |
| H2 | C2 | C3 | H3 | 62.7° | 57.0° |
| H2A | C2 | C3 | C4 | 56.2° | 63.0° |
| H2A | C2 | C3 | O3 | 62.6° | 57.1° |
| H2A | C2 | C3 | H3 | 177.4° | 177.2° |
| C4 | C3 | O3 | H3 | 121.3° | 120.3° |
| C4 | C3 | O3 | HO3 | 62.7° | 179.6° |
| C3 | C4 | C5 | O4 | 119.1° | 119.9° |
| C3 | C4 | C5 | H4 | 121.2° | 119.9° |
| C3 | C4 | O4 | H4 | 121.3° | 120.1° |
| C3 | C4 | O4 | HO4 | 180.0° | 60.0° |
| C3 | C4 | C5 | C6 | 177.7° | 177.6° |
| C3 | C4 | C5 | O5 | 56.6° | 57.6° |
| C3 | C4 | C5 | H5 | 64.6° | 62.4° |
| O3 | C3 | C4 | C5 | 179.1° | 176.9° |
| O3 | C3 | C4 | O4 | 62.6° | 63.1° |
| O3 | C3 | C4 | H4 | 57.3° | 56.9° |
| H3 | C3 | O3 | HO3 | 58.6° | 60.1° |
| H3 | C3 | C4 | C5 | 60.8° | 62.9° |
| H3 | C3 | C4 | O4 | 57.4° | 57.1° |
| H3 | C3 | C4 | H4 | 177.3° | 177.2° |
| C5 | C4 | O4 | H4 | 121.9° | 120.2° |
| C5 | C4 | O4 | HO4 | 63.2° | 179.7° |
| C4 | C5 | C6 | O5 | 123.8° | 120.0° |
| C4 | C5 | C6 | H5 | 114.6° | 120.0° |
| C4 | C5 | O5 | H5 | 115.0° | 120.0° |
| C4 | C5 | C6 | O6 | 64.5° | 175.0° |
| C4 | C5 | C6 | H61 | 175.6° | 54.9° |
| C4 | C5 | C6 | H62 | 55.5° | 65.0° |
| O4 | C4 | C5 | C6 | 63.2° | 62.5° |
| O4 | C4 | C5 | O5 | 175.7° | 177.5° |
| O4 | C4 | C5 | H5 | 54.4° | 57.5° |
| H4 | C4 | O4 | HO4 | 58.7° | 60.1° |
| H4 | C4 | C5 | C6 | 56.6° | 57.7° |
| H4 | C4 | C5 | O5 | 64.6° | 62.3° |
| H4 | C4 | C5 | H5 | 174.2° | 177.7° |
| C6 | C5 | O5 | H5 | 118.4° | 120.0° |
| C5 | C6 | O6 | H61 | 120.0° | 120.0° |
| C5 | C6 | O6 | H62 | 120.0° | 120.0° |
| C5 | C6 | H61 | H62 | 120.1° | 119.9° |
| O5 | C5 | C6 | O6 | 59.3° | 65.0° |
| O5 | C5 | C6 | H61 | 60.6° | 174.9° |
| O5 | C5 | C6 | H62 | 179.3° | 55.0° |
| H5 | C5 | C6 | O6 | 179.1° | 55.0° |
| H5 | C5 | C6 | H61 | 60.9° | 65.0° |
| H5 | C5 | C6 | H62 | 59.1° | 175.0° |
| O6 | C6 | H61 | H62 | 120.0° | 120.0° |
