HMC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C1 | C6 | sing | 1.50Å | 1.53Å | |
| C1 | H1 | sing | 1.09Å | 1.12Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C2 | O2 | sing | 1.43Å | 1.39Å | |
| C2 | C3 | sing | 1.53Å | 1.57Å | |
| C2 | H2 | sing | 1.09Å | 1.11Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C3 | O3 | sing | 1.43Å | 1.41Å | |
| C3 | C4 | sing | 1.53Å | 1.56Å | |
| C3 | H3 | sing | 1.09Å | 1.12Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | O4 | sing | 1.43Å | 1.41Å | |
| C4 | C5 | sing | 1.50Å | 1.57Å | |
| C4 | H4 | sing | 1.09Å | 1.11Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C5 | C6 | doub | 1.29Å | 1.38Å | |
| C5 | C7 | sing | 1.51Å | 1.47Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | O7 | sing | 1.43Å | 1.44Å | |
| C7 | H71 | sing | 1.09Å | 1.12Å | |
| C7 | H72 | sing | 1.09Å | 1.12Å | |
| O7 | HO7 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 111.7° | 109.3° |
| O1 | C1 | C6 | 119.0° | 109.4° |
| O1 | C1 | H1 | 98.8° | 109.3° |
| C1 | O1 | HO1 | 111.8° | 106.9° |
| C2 | C1 | C6 | 101.8° | 110.1° |
| C2 | C1 | H1 | 117.0° | 109.4° |
| C1 | C2 | O2 | 110.9° | 109.6° |
| C1 | C2 | C3 | 108.1° | 108.4° |
| C1 | C2 | H2 | 109.1° | 109.7° |
| C6 | C1 | H1 | 109.3° | 109.3° |
| C1 | C6 | C5 | 128.9° | 124.1° |
| C1 | C6 | H6 | 121.7° | 118.0° |
| O2 | C2 | C3 | 108.6° | 109.9° |
| O2 | C2 | H2 | 108.7° | 109.6° |
| C2 | O2 | HO2 | 110.9° | 106.9° |
| C3 | C2 | H2 | 111.4° | 109.7° |
| C2 | C3 | O3 | 109.0° | 109.7° |
| C2 | C3 | C4 | 112.1° | 108.3° |
| C2 | C3 | H3 | 107.4° | 109.6° |
| O3 | C3 | C4 | 107.5° | 109.8° |
| O3 | C3 | H3 | 112.0° | 109.6° |
| C3 | O3 | HO3 | 109.0° | 106.8° |
| C4 | C3 | H3 | 108.8° | 109.9° |
| C3 | C4 | O4 | 112.3° | 109.4° |
| C3 | C4 | C5 | 116.2° | 110.1° |
| C3 | C4 | H4 | 102.3° | 109.4° |
| O4 | C4 | C5 | 109.2° | 109.0° |
| O4 | C4 | H4 | 110.4° | 109.3° |
| C4 | O4 | HO4 | 112.3° | 106.8° |
| C5 | C4 | H4 | 105.9° | 109.7° |
| C4 | C5 | C6 | 112.7° | 124.0° |
| C4 | C5 | C7 | 120.3° | 118.0° |
| C6 | C5 | C7 | 120.0° | 118.0° |
| C5 | C6 | H6 | 109.4° | 117.9° |
| C5 | C7 | O7 | 111.3° | 109.5° |
| C5 | C7 | H71 | 111.5° | 109.5° |
| C5 | C7 | H72 | 111.5° | 109.5° |
| O7 | C7 | H71 | 111.5° | 109.4° |
| O7 | C7 | H72 | 111.5° | 109.5° |
| C7 | O7 | HO7 | 111.3° | 106.9° |
| H71 | C7 | H72 | 98.8° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | C6 | 128.0° | 120.2° |
| O1 | C1 | C2 | H1 | 112.9° | 119.7° |
| O1 | C1 | C6 | H1 | 112.4° | 119.7° |
| O1 | C1 | C2 | O2 | 55.5° | 49.2° |
| O1 | C1 | C2 | C3 | 63.5° | 70.7° |
| O1 | C1 | C2 | H2 | 175.2° | 169.6° |
| O1 | C1 | C6 | C5 | 71.2° | 103.0° |
| O1 | C1 | C6 | H6 | 108.8° | 77.0° |
| C2 | C1 | C6 | H1 | 124.4° | 120.2° |
| C2 | C1 | O1 | HO1 | 180.0° | 179.4° |
| C1 | C2 | O2 | C3 | 118.6° | 119.0° |
| C1 | C2 | O2 | H2 | 120.0° | 120.4° |
| C1 | C2 | C3 | H2 | 119.9° | 119.7° |
| C1 | C2 | O2 | HO2 | 180.0° | 60.0° |
| C1 | C2 | C3 | O3 | 178.8° | 172.6° |
| C1 | C2 | C3 | C4 | 62.3° | 67.6° |
| C1 | C2 | C3 | H3 | 57.2° | 52.3° |
| C2 | C1 | C6 | C5 | 52.0° | 17.1° |
| C2 | C1 | C6 | H6 | 128.0° | 162.9° |
| C6 | C1 | O1 | HO1 | 61.8° | 60.0° |
| C6 | C1 | C2 | O2 | 176.5° | 169.4° |
| C6 | C1 | C2 | C3 | 64.5° | 49.4° |
| C6 | C1 | C2 | H2 | 56.8° | 70.3° |
| C1 | C6 | C5 | C4 | 25.4° | 0.7° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | C7 | 176.0° | 179.5° |
| H1 | C1 | O1 | HO1 | 56.2° | 59.7° |
| H1 | C1 | C2 | O2 | 57.4° | 70.5° |
| H1 | C1 | C2 | C3 | 176.4° | 169.6° |
| H1 | C1 | C2 | H2 | 62.3° | 49.9° |
| H1 | C1 | C6 | C5 | 176.4° | 137.3° |
| H1 | C1 | C6 | H6 | 3.6° | 42.7° |
| O2 | C2 | C3 | H2 | 119.7° | 120.5° |
| O2 | C2 | C3 | O3 | 58.3° | 52.9° |
| O2 | C2 | C3 | C4 | 177.3° | 172.6° |
| O2 | C2 | C3 | H3 | 63.2° | 67.5° |
| C3 | C2 | O2 | HO2 | 61.3° | 179.0° |
| C2 | C3 | O3 | C4 | 121.8° | 118.9° |
| C2 | C3 | O3 | H3 | 118.7° | 120.4° |
| C2 | C3 | C4 | H3 | 118.6° | 119.7° |
| C2 | C3 | O3 | HO3 | 180.0° | 180.0° |
| C2 | C3 | C4 | O4 | 160.0° | 169.5° |
| C2 | C3 | C4 | C5 | 33.3° | 49.8° |
| C2 | C3 | C4 | H4 | 81.6° | 70.8° |
| H2 | C2 | O2 | HO2 | 60.1° | 60.4° |
| H2 | C2 | C3 | O3 | 61.3° | 67.7° |
| H2 | C2 | C3 | C4 | 57.6° | 52.1° |
| H2 | C2 | C3 | H3 | 177.1° | 172.0° |
| O3 | C3 | C4 | H3 | 121.6° | 120.6° |
| O3 | C3 | C4 | O4 | 80.1° | 70.8° |
| O3 | C3 | C4 | C5 | 153.1° | 169.5° |
| O3 | C3 | C4 | H4 | 38.3° | 48.9° |
| C4 | C3 | O3 | HO3 | 58.2° | 61.1° |
| C3 | C4 | O4 | C5 | 130.4° | 120.4° |
| C3 | C4 | O4 | H4 | 113.5° | 119.7° |
| C3 | C4 | C5 | H4 | 112.8° | 120.4° |
| C3 | C4 | O4 | HO4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 13.5° | 17.5° |
| C3 | C4 | C5 | C7 | 164.1° | 162.7° |
| H3 | C3 | O3 | HO3 | 61.3° | 59.6° |
| H3 | C3 | C4 | O4 | 41.4° | 49.8° |
| H3 | C3 | C4 | C5 | 85.3° | 69.9° |
| H3 | C3 | C4 | H4 | 159.8° | 169.5° |
| O4 | C4 | C5 | H4 | 118.9° | 119.6° |
| O4 | C4 | C5 | C6 | 141.8° | 137.5° |
| O4 | C4 | C5 | C7 | 67.6° | 42.7° |
| C5 | C4 | O4 | HO4 | 49.5° | 59.6° |
| C4 | C5 | C6 | C7 | 150.6° | 179.8° |
| C4 | C5 | C6 | H6 | 154.6° | 179.3° |
| C4 | C5 | C7 | O7 | 78.6° | 179.7° |
| C4 | C5 | C7 | H71 | 156.1° | 59.8° |
| C4 | C5 | C7 | H72 | 46.7° | 60.3° |
| H4 | C4 | O4 | HO4 | 66.5° | 60.3° |
| H4 | C4 | C5 | C6 | 99.3° | 102.9° |
| H4 | C4 | C5 | C7 | 51.2° | 76.9° |
| C6 | C5 | C7 | O7 | 69.8° | 0.1° |
| C6 | C5 | C7 | H71 | 55.5° | 120.0° |
| C6 | C5 | C7 | H72 | 164.9° | 119.9° |
| C7 | C5 | C6 | H6 | 4.0° | 0.5° |
| C5 | C7 | O7 | H71 | 125.3° | 120.0° |
| C5 | C7 | O7 | H72 | 125.3° | 120.0° |
| C5 | C7 | H71 | H72 | 117.4° | 120.1° |
| C5 | C7 | O7 | HO7 | 180.0° | 180.0° |
| O7 | C7 | H71 | H72 | 117.4° | 120.0° |
| H71 | C7 | O7 | HO7 | 54.7° | 60.1° |
| H72 | C7 | O7 | HO7 | 54.7° | 59.9° |
