HMS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | P1 | doub | 1.48Å | 1.52Å | |
| P1 | O2 | sing | 1.61Å | 1.55Å | |
| P1 | O3 | sing | 1.61Å | 1.55Å | |
| P1 | O4 | sing | 1.61Å | 1.53Å | |
| O4 | C1 | sing | 1.43Å | 1.34Å | |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| C2 | O5 | sing | 1.43Å | 1.43Å | |
| C2 | C3 | sing | 1.53Å | 1.55Å | |
| C3 | O6 | sing | 1.43Å | 1.42Å | |
| C3 | C4 | sing | 1.51Å | 1.45Å | |
| C4 | O7 | doub | 1.21Å | 1.22Å | |
| C4 | C5 | sing | 1.51Å | 1.45Å | |
| C5 | O8 | sing | 1.43Å | 1.42Å | |
| O2 | H1 | sing | 0.97Å | 0.95Å | |
| O3 | H2 | sing | 0.97Å | 0.95Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| O5 | H6 | sing | 0.97Å | 0.95Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| O6 | H8 | sing | 0.97Å | 0.95Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| O8 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | P1 | O2 | 115.4° | 109.5° |
| O1 | P1 | O3 | 115.4° | 109.5° |
| O1 | P1 | O4 | 105.5° | 109.5° |
| O2 | P1 | O3 | 106.8° | 109.5° |
| O2 | P1 | O4 | 106.3° | 109.5° |
| P1 | O2 | H1 | 109.5° | 114.0° |
| O3 | P1 | O4 | 106.7° | 109.5° |
| P1 | O3 | H2 | 109.5° | 114.0° |
| P1 | O4 | C1 | 129.2° | 123.0° |
| O4 | C1 | C2 | 108.7° | 109.5° |
| O4 | C1 | H3 | 109.8° | 109.5° |
| O4 | C1 | H4 | 109.9° | 109.5° |
| C1 | C2 | O5 | 110.0° | 109.5° |
| C1 | C2 | C3 | 113.8° | 109.5° |
| C2 | C1 | H3 | 109.7° | 109.5° |
| C2 | C1 | H4 | 109.9° | 109.5° |
| C1 | C2 | H5 | 105.6° | 109.5° |
| O5 | C2 | C3 | 107.6° | 109.4° |
| O5 | C2 | H5 | 111.9° | 109.5° |
| C2 | O5 | H6 | 109.5° | 114.0° |
| C2 | C3 | O6 | 112.7° | 109.5° |
| C2 | C3 | C4 | 109.9° | 109.5° |
| C3 | C2 | H5 | 108.0° | 109.5° |
| C2 | C3 | H7 | 106.8° | 109.5° |
| O6 | C3 | C4 | 108.9° | 109.4° |
| O6 | C3 | H7 | 107.8° | 109.5° |
| C3 | O6 | H8 | 109.5° | 114.0° |
| C3 | C4 | O7 | 116.1° | 120.0° |
| C3 | C4 | C5 | 123.8° | 120.0° |
| C4 | C3 | H7 | 110.8° | 109.5° |
| O7 | C4 | C5 | 119.6° | 120.0° |
| C4 | C5 | O8 | 112.8° | 109.5° |
| C4 | C5 | H9 | 108.3° | 109.5° |
| C4 | C5 | H10 | 107.6° | 109.4° |
| O8 | C5 | H9 | 108.4° | 109.5° |
| O8 | C5 | H10 | 107.6° | 109.5° |
| C5 | O8 | H11 | 109.5° | 114.0° |
| H3 | C1 | H4 | 108.8° | 109.4° |
| H9 | C5 | H10 | 112.1° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | P1 | O2 | O3 | 129.7° | 120.0° |
| O1 | P1 | O2 | O4 | 116.6° | 120.0° |
| O1 | P1 | O3 | O4 | 116.9° | 120.0° |
| O1 | P1 | O4 | C1 | 177.6° | 55.0° |
| O1 | P1 | O2 | H1 | 48.0° | 180.0° |
| O1 | P1 | O3 | H2 | 131.9° | 59.9° |
| O2 | P1 | O3 | O4 | 113.4° | 120.0° |
| O2 | P1 | O4 | C1 | 59.4° | 65.0° |
| O2 | P1 | O3 | H2 | 2.1° | 60.0° |
| O3 | P1 | O4 | C1 | 54.4° | 175.0° |
| O3 | P1 | O2 | H1 | 177.8° | 60.0° |
| P1 | O4 | C1 | C2 | 175.8° | 180.0° |
| O4 | P1 | O2 | H1 | 68.5° | 60.0° |
| O4 | P1 | O3 | H2 | 111.3° | 180.0° |
| P1 | O4 | C1 | H3 | 55.7° | 59.9° |
| P1 | O4 | C1 | H4 | 63.9° | 60.0° |
| O4 | C1 | C2 | H3 | 120.0° | 120.0° |
| O4 | C1 | C2 | H4 | 120.3° | 120.0° |
| O4 | C1 | C2 | O5 | 63.1° | 65.0° |
| O4 | C1 | C2 | C3 | 176.1° | 175.0° |
| O4 | C1 | H3 | H4 | 120.3° | 120.0° |
| O4 | C1 | C2 | H5 | 57.9° | 55.0° |
| C1 | C2 | O5 | C3 | 124.5° | 120.0° |
| C1 | C2 | O5 | H5 | 117.0° | 120.0° |
| C1 | C2 | C3 | H5 | 116.8° | 120.0° |
| C1 | C2 | C3 | O6 | 67.2° | 60.0° |
| C1 | C2 | C3 | C4 | 171.2° | 180.0° |
| C2 | C1 | H3 | H4 | 120.3° | 120.0° |
| C1 | C2 | O5 | H6 | 49.2° | 59.9° |
| C1 | C2 | C3 | H7 | 51.0° | 60.0° |
| O5 | C2 | C3 | H5 | 121.0° | 120.0° |
| O5 | C2 | C3 | O6 | 170.6° | 180.0° |
| O5 | C2 | C3 | C4 | 49.0° | 60.0° |
| O5 | C2 | C1 | H3 | 176.9° | 174.9° |
| O5 | C2 | C1 | H4 | 57.3° | 55.0° |
| O5 | C2 | C3 | H7 | 71.2° | 60.0° |
| C2 | C3 | O6 | C4 | 122.2° | 120.0° |
| C2 | C3 | O6 | H7 | 117.6° | 120.0° |
| C2 | C3 | C4 | H7 | 117.7° | 120.1° |
| C2 | C3 | C4 | O7 | 93.0° | 105.0° |
| C2 | C3 | C4 | C5 | 77.9° | 75.1° |
| C3 | C2 | C1 | H3 | 56.1° | 55.0° |
| C3 | C2 | C1 | H4 | 63.6° | 65.0° |
| C3 | C2 | O5 | H6 | 75.3° | 60.0° |
| C2 | C3 | O6 | H8 | 72.9° | 59.9° |
| O6 | C3 | C4 | H7 | 118.4° | 120.0° |
| O6 | C3 | C4 | O7 | 143.1° | 15.0° |
| O6 | C3 | C4 | C5 | 46.0° | 165.0° |
| O6 | C3 | C2 | H5 | 49.6° | 60.0° |
| C3 | C4 | O7 | C5 | 171.4° | 180.0° |
| C3 | C4 | C5 | O8 | 167.0° | 180.0° |
| C4 | C3 | C2 | H5 | 72.0° | 60.0° |
| C4 | C3 | O6 | H8 | 49.3° | 60.0° |
| C3 | C4 | C5 | H9 | 73.0° | 60.0° |
| C3 | C4 | C5 | H10 | 48.4° | 60.0° |
| O7 | C4 | C5 | O8 | 22.4° | 0.1° |
| O7 | C4 | C3 | H7 | 24.7° | 135.0° |
| O7 | C4 | C5 | H9 | 97.6° | 120.0° |
| O7 | C4 | C5 | H10 | 140.9° | 120.0° |
| C4 | C5 | O8 | H9 | 120.0° | 120.0° |
| C4 | C5 | O8 | H10 | 118.5° | 120.0° |
| C5 | C4 | C3 | H7 | 164.4° | 45.0° |
| C4 | C5 | H9 | H10 | 118.6° | 120.0° |
| C4 | C5 | O8 | H11 | 31.5° | 180.0° |
| O8 | C5 | H9 | H10 | 118.7° | 120.0° |
| H3 | C1 | C2 | H5 | 62.2° | 65.0° |
| H4 | C1 | C2 | H5 | 178.2° | 175.0° |
| H5 | C2 | O5 | H6 | 166.2° | 179.9° |
| H5 | C2 | C3 | H7 | 167.8° | NaN° |
| H7 | C3 | O6 | H8 | 169.5° | 180.0° |
| H9 | C5 | O8 | H11 | 88.5° | 60.0° |
| H10 | C5 | O8 | H11 | 150.0° | 60.0° |
