HSJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1A | C2A | sing | 1.53Å | 1.55Å | |
| C2A | C3A | sing | 1.53Å | 1.55Å | |
| C3A | C4A | sing | 1.53Å | 1.55Å | |
| C4A | C5A | sing | 1.53Å | 1.55Å | |
| C5A | C6A | sing | 1.53Å | 1.55Å | |
| C6A | C7 | sing | 1.53Å | 1.56Å | |
| C7 | C8 | sing | 1.53Å | 1.55Å | |
| C8 | O1 | sing | 1.43Å | 1.44Å | |
| O1 | C1 | sing | 1.43Å | 1.45Å | |
| C1 | O5 | sing | 1.43Å | 1.45Å | |
| O5 | C5 | sing | 1.43Å | 1.45Å | |
| C5 | C6 | sing | 1.53Å | 1.56Å | |
| C6 | O6 | sing | 1.43Å | 1.42Å | |
| C5 | C4 | sing | 1.53Å | 1.56Å | |
| C4 | O4 | sing | 1.43Å | 1.42Å | |
| C4 | C3 | sing | 1.53Å | 1.55Å | |
| C3 | O3 | sing | 1.43Å | 1.43Å | |
| C3 | C2 | sing | 1.53Å | 1.55Å | |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| C2 | O2 | sing | 1.43Å | 1.42Å | |
| C1A | H1A | sing | 1.09Å | 1.10Å | |
| C1A | H2A | sing | 1.09Å | 1.10Å | |
| C1A | H3A | sing | 1.09Å | 1.10Å | |
| C2A | H4A | sing | 1.09Å | 1.10Å | |
| C2A | H5A | sing | 1.09Å | 1.10Å | |
| C3A | H6 | sing | 1.09Å | 1.10Å | |
| C3A | H7 | sing | 1.09Å | 1.10Å | |
| C4A | H8 | sing | 1.09Å | 1.10Å | |
| C4A | H9 | sing | 1.09Å | 1.10Å | |
| C5A | H10 | sing | 1.09Å | 1.10Å | |
| C5A | H11 | sing | 1.09Å | 1.10Å | |
| C6A | H12 | sing | 1.09Å | 1.10Å | |
| C6A | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C8 | H17 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1A | C2A | C3A | 112.5° | 109.5° |
| C2A | C1A | H1A | 109.5° | 109.4° |
| C2A | C1A | H2A | 109.5° | 109.5° |
| C2A | C1A | H3A | 109.4° | 109.5° |
| C1A | C2A | H4A | 108.5° | 109.5° |
| C1A | C2A | H5A | 107.8° | 109.4° |
| C2A | C3A | C4A | 113.3° | 109.4° |
| C3A | C2A | H4A | 108.5° | 109.5° |
| C3A | C2A | H5A | 107.8° | 109.5° |
| C2A | C3A | H6 | 108.2° | 109.5° |
| C2A | C3A | H7 | 107.4° | 109.5° |
| C3A | C4A | C5A | 112.0° | 109.4° |
| C4A | C3A | H6 | 108.2° | 109.5° |
| C4A | C3A | H7 | 107.3° | 109.5° |
| C3A | C4A | H8 | 108.6° | 109.4° |
| C3A | C4A | H9 | 108.1° | 109.5° |
| C4A | C5A | C6A | 113.2° | 109.5° |
| C5A | C4A | H8 | 108.6° | 109.5° |
| C5A | C4A | H9 | 108.1° | 109.5° |
| C4A | C5A | H10 | 108.2° | 109.5° |
| C4A | C5A | H11 | 107.4° | 109.5° |
| C5A | C6A | C7 | 112.7° | 109.5° |
| C6A | C5A | H10 | 108.3° | 109.4° |
| C6A | C5A | H11 | 107.4° | 109.5° |
| C5A | C6A | H12 | 108.4° | 109.4° |
| C5A | C6A | H13 | 107.7° | 109.5° |
| C6A | C7 | C8 | 112.8° | 109.5° |
| C7 | C6A | H12 | 108.4° | 109.5° |
| C7 | C6A | H13 | 107.7° | 109.5° |
| C6A | C7 | H14 | 108.4° | 109.4° |
| C6A | C7 | H15 | 107.6° | 109.5° |
| C7 | C8 | O1 | 109.8° | 109.5° |
| C8 | C7 | H14 | 108.4° | 109.5° |
| C8 | C7 | H15 | 107.6° | 109.5° |
| C7 | C8 | H16 | 109.4° | 109.5° |
| C7 | C8 | H17 | 109.3° | 109.6° |
| C8 | O1 | C1 | 114.6° | 114.0° |
| O1 | C8 | H16 | 109.3° | 109.4° |
| O1 | C8 | H17 | 109.3° | 109.5° |
| O1 | C1 | O5 | 112.8° | 109.5° |
| O1 | C1 | C2 | 111.3° | 109.4° |
| O1 | C1 | H1 | 106.4° | 109.5° |
| C1 | O5 | C5 | 118.1° | 114.1° |
| O5 | C1 | C2 | 110.9° | 109.4° |
| O5 | C1 | H1 | 106.8° | 109.5° |
| O5 | C5 | C6 | 112.3° | 109.5° |
| O5 | C5 | C4 | 110.5° | 109.4° |
| O5 | C5 | H5 | 109.7° | 109.5° |
| C5 | C6 | O6 | 112.4° | 109.4° |
| C6 | C5 | C4 | 116.7° | 109.5° |
| C6 | C5 | H5 | 102.4° | 109.5° |
| C5 | C6 | H61 | 108.5° | 109.5° |
| C5 | C6 | H62 | 107.9° | 109.5° |
| O6 | C6 | H61 | 108.5° | 109.5° |
| O6 | C6 | H62 | 107.8° | 109.5° |
| C6 | O6 | HO6 | 109.5° | 114.0° |
| C5 | C4 | O4 | 111.3° | 109.6° |
| C5 | C4 | C3 | 112.5° | 109.2° |
| C4 | C5 | H5 | 104.5° | 109.5° |
| C5 | C4 | H4 | 106.0° | 109.5° |
| O4 | C4 | C3 | 109.2° | 109.5° |
| O4 | C4 | H4 | 109.4° | 109.5° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| C4 | C3 | O3 | 109.6° | 109.6° |
| C4 | C3 | C2 | 111.0° | 109.0° |
| C3 | C4 | H4 | 108.2° | 109.5° |
| C4 | C3 | H3 | 109.0° | 109.5° |
| O3 | C3 | C2 | 111.3° | 109.5° |
| O3 | C3 | H3 | 108.7° | 109.6° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| C3 | C2 | C1 | 112.2° | 109.1° |
| C3 | C2 | O2 | 110.1° | 109.5° |
| C2 | C3 | H3 | 107.2° | 109.6° |
| C3 | C2 | H2 | 107.1° | 109.5° |
| C1 | C2 | O2 | 109.0° | 109.5° |
| C2 | C1 | H1 | 108.4° | 109.5° |
| C1 | C2 | H2 | 108.2° | 109.5° |
| O2 | C2 | H2 | 110.4° | 109.6° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| H1A | C1A | H2A | 109.5° | 109.5° |
| H1A | C1A | H3A | 109.5° | 109.5° |
| H2A | C1A | H3A | 109.5° | 109.4° |
| H4A | C2A | H5A | 111.9° | 109.5° |
| H6 | C3A | H7 | 112.5° | 109.5° |
| H8 | C4A | H9 | 111.5° | 109.5° |
| H10 | C5A | H11 | 112.4° | 109.5° |
| H12 | C6A | H13 | 112.0° | 109.4° |
| H14 | C7 | H15 | 112.1° | 109.5° |
| H16 | C8 | H17 | 109.7° | 109.4° |
| H61 | C6 | H62 | 111.8° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1A | C2A | C3A | H4A | 120.0° | 120.0° |
| C1A | C2A | C3A | H5A | 118.7° | 120.0° |
| C1A | C2A | C3A | C4A | 178.6° | 180.0° |
| C2A | C1A | H1A | H2A | 120.0° | 120.0° |
| C2A | C1A | H1A | H3A | 120.0° | 120.0° |
| C2A | C1A | H2A | H3A | 120.0° | 120.0° |
| C1A | C2A | H4A | H5A | 118.8° | 120.0° |
| C1A | C2A | C3A | H6 | 61.3° | 60.0° |
| C1A | C2A | C3A | H7 | 60.3° | 60.0° |
| C2A | C3A | C4A | H6 | 120.0° | 120.0° |
| C2A | C3A | C4A | H7 | 118.3° | 120.0° |
| C2A | C3A | C4A | C5A | 178.2° | 180.0° |
| C3A | C2A | C1A | H1A | 48.4° | 60.0° |
| C3A | C2A | C1A | H2A | 168.4° | 60.0° |
| C3A | C2A | C1A | H3A | 71.6° | 180.0° |
| C3A | C2A | H4A | H5A | 118.7° | 120.0° |
| C2A | C3A | H6 | H7 | 118.4° | 120.0° |
| C2A | C3A | C4A | H8 | 58.2° | 60.0° |
| C2A | C3A | C4A | H9 | 62.9° | 60.0° |
| C3A | C4A | C5A | H8 | 120.0° | 120.0° |
| C3A | C4A | C5A | H9 | 118.9° | 120.0° |
| C3A | C4A | C5A | C6A | 179.2° | 180.0° |
| C4A | C3A | C2A | H4A | 58.6° | 60.0° |
| C4A | C3A | C2A | H5A | 62.7° | 60.0° |
| C4A | C3A | H6 | H7 | 118.4° | 120.0° |
| C3A | C4A | H8 | H9 | 119.0° | 120.0° |
| C3A | C4A | C5A | H10 | 59.2° | 60.0° |
| C3A | C4A | C5A | H11 | 62.4° | 60.0° |
| C4A | C5A | C6A | H10 | 120.0° | 120.0° |
| C4A | C5A | C6A | H11 | 118.4° | 120.0° |
| C4A | C5A | C6A | C7 | 176.4° | 180.0° |
| C5A | C4A | C3A | H6 | 61.8° | 60.0° |
| C5A | C4A | C3A | H7 | 59.9° | 60.0° |
| C5A | C4A | H8 | H9 | 119.0° | 120.0° |
| C4A | C5A | H10 | H11 | 118.5° | 120.0° |
| C4A | C5A | C6A | H12 | 63.6° | 60.0° |
| C4A | C5A | C6A | H13 | 57.8° | 59.9° |
| C5A | C6A | C7 | H12 | 120.0° | 120.0° |
| C5A | C6A | C7 | H13 | 118.6° | 120.1° |
| C5A | C6A | C7 | C8 | 174.7° | 180.0° |
| C6A | C5A | C4A | H8 | 60.8° | 60.0° |
| C6A | C5A | C4A | H9 | 60.3° | 60.0° |
| C6A | C5A | H10 | H11 | 118.5° | 120.0° |
| C5A | C6A | H12 | H13 | 118.7° | 120.0° |
| C5A | C6A | C7 | H14 | 54.7° | 60.0° |
| C5A | C6A | C7 | H15 | 66.8° | 60.0° |
| C6A | C7 | C8 | H14 | 120.0° | 119.9° |
| C6A | C7 | C8 | H15 | 118.6° | 120.0° |
| C6A | C7 | C8 | O1 | 170.6° | 180.0° |
| C7 | C6A | C5A | H10 | 56.4° | 60.0° |
| C7 | C6A | C5A | H11 | 65.2° | 60.0° |
| C7 | C6A | H12 | H13 | 118.7° | 120.0° |
| C6A | C7 | H14 | H15 | 118.7° | 120.0° |
| C6A | C7 | C8 | H16 | 69.4° | 60.1° |
| C6A | C7 | C8 | H17 | 50.7° | 59.9° |
| C7 | C8 | O1 | H16 | 120.0° | 120.0° |
| C7 | C8 | O1 | H17 | 119.9° | 120.1° |
| C7 | C8 | O1 | C1 | 170.9° | 179.9° |
| C8 | C7 | C6A | H12 | 65.3° | 60.1° |
| C8 | C7 | C6A | H13 | 56.0° | 59.9° |
| C8 | C7 | H14 | H15 | 118.6° | 120.0° |
| C7 | C8 | H16 | H17 | 119.8° | 120.1° |
| C8 | O1 | C1 | O5 | 66.5° | 70.0° |
| C8 | O1 | C1 | C2 | 168.1° | 170.1° |
| O1 | C8 | C7 | H14 | 50.6° | 60.0° |
| O1 | C8 | C7 | H15 | 70.9° | 60.0° |
| O1 | C8 | H16 | H17 | 119.9° | 119.9° |
| C8 | O1 | C1 | H1 | 50.2° | 50.1° |
| O1 | C1 | O5 | C2 | 125.6° | 119.9° |
| O1 | C1 | O5 | H1 | 116.5° | 120.1° |
| O1 | C1 | O5 | C5 | 71.0° | 178.9° |
| O1 | C1 | C2 | C3 | 75.8° | 177.6° |
| O1 | C1 | C2 | H1 | 116.6° | 120.1° |
| O1 | C1 | C2 | O2 | 46.4° | 57.7° |
| C1 | O1 | C8 | H16 | 69.1° | 60.0° |
| C1 | O1 | C8 | H17 | 51.1° | 60.0° |
| O1 | C1 | C2 | H2 | 166.4° | 62.6° |
| C1 | O5 | C5 | C6 | 78.1° | 178.9° |
| C1 | O5 | C5 | C4 | 54.1° | 61.2° |
| O5 | C1 | C2 | C3 | 50.7° | 57.7° |
| O5 | C1 | C2 | H1 | 116.9° | 120.0° |
| O5 | C1 | C2 | O2 | 172.8° | 62.3° |
| C1 | O5 | C5 | H5 | 168.8° | 58.8° |
| O5 | C1 | C2 | H2 | 67.2° | 177.5° |
| O5 | C5 | C6 | C4 | 129.0° | 119.9° |
| O5 | C5 | C6 | H5 | 117.6° | 120.1° |
| O5 | C5 | C6 | O6 | 168.6° | 65.0° |
| O5 | C5 | C4 | H5 | 117.9° | 120.0° |
| O5 | C5 | C4 | O4 | 173.2° | 62.2° |
| O5 | C5 | C4 | C3 | 50.1° | 57.7° |
| C5 | O5 | C1 | C2 | 54.6° | 61.2° |
| C5 | O5 | C1 | H1 | 172.5° | 58.8° |
| O5 | C5 | C6 | H61 | 48.6° | 55.0° |
| O5 | C5 | C6 | H62 | 72.7° | 175.0° |
| O5 | C5 | C4 | H4 | 67.9° | 177.6° |
| C5 | C6 | O6 | H61 | 120.0° | 120.0° |
| C5 | C6 | O6 | H62 | 118.7° | 120.0° |
| C6 | C5 | C4 | H5 | 112.2° | 120.0° |
| C6 | C5 | C4 | O4 | 43.3° | 57.7° |
| C6 | C5 | C4 | C3 | 79.7° | 177.6° |
| C5 | C6 | H61 | H62 | 118.8° | 120.0° |
| C5 | C6 | O6 | HO6 | 8.8° | 180.0° |
| C6 | C5 | C4 | H4 | 162.2° | 62.5° |
| O6 | C6 | C5 | C4 | 62.4° | 175.1° |
| O6 | C6 | C5 | H5 | 51.0° | 55.0° |
| O6 | C6 | H61 | H62 | 118.8° | 120.0° |
| C5 | C4 | O4 | C3 | 124.9° | 119.7° |
| C5 | C4 | O4 | H4 | 116.8° | 120.2° |
| C5 | C4 | C3 | H4 | 116.7° | 120.0° |
| C5 | C4 | C3 | O3 | 73.4° | 176.8° |
| C5 | C4 | C3 | C2 | 49.9° | 57.0° |
| C4 | C5 | C6 | H61 | 177.7° | 64.9° |
| C4 | C5 | C6 | H62 | 56.4° | 55.1° |
| C5 | C4 | O4 | HO4 | 139.1° | 179.9° |
| C5 | C4 | C3 | H3 | 167.8° | 62.9° |
| O4 | C4 | C3 | H4 | 119.1° | 120.1° |
| O4 | C4 | C3 | O3 | 50.8° | 56.9° |
| O4 | C4 | C3 | C2 | 174.1° | 62.9° |
| O4 | C4 | C5 | H5 | 68.9° | 177.7° |
| O4 | C4 | C3 | H3 | 68.0° | 177.1° |
| C4 | C3 | O3 | C2 | 123.2° | 119.5° |
| C4 | C3 | O3 | H3 | 119.0° | 120.2° |
| C4 | C3 | C2 | H3 | 118.9° | 119.9° |
| C4 | C3 | C2 | C1 | 50.1° | 57.0° |
| C4 | C3 | C2 | O2 | 171.6° | 62.9° |
| C3 | C4 | C5 | H5 | 168.1° | 62.4° |
| C3 | C4 | O4 | HO4 | 96.0° | 60.3° |
| C4 | C3 | O3 | HO3 | 71.2° | 180.0° |
| C4 | C3 | C2 | H2 | 68.5° | 176.9° |
| O3 | C3 | C2 | H3 | 118.7° | 120.3° |
| O3 | C3 | C2 | C1 | 72.3° | 176.8° |
| O3 | C3 | C2 | O2 | 49.2° | 56.9° |
| O3 | C3 | C4 | H4 | 169.9° | 63.2° |
| O3 | C3 | C2 | H2 | 169.2° | 63.3° |
| C3 | C2 | C1 | O2 | 122.1° | 119.9° |
| C3 | C2 | C1 | H2 | 117.9° | 119.8° |
| C3 | C2 | O2 | H2 | 117.9° | 120.1° |
| C3 | C2 | C1 | H1 | 167.6° | 62.3° |
| C2 | C3 | C4 | H4 | 66.8° | 177.0° |
| C2 | C3 | O3 | HO3 | 165.7° | 60.5° |
| C3 | C2 | O2 | HO2 | 59.7° | 179.7° |
| C1 | C2 | O2 | H2 | 118.6° | 120.2° |
| C1 | C2 | C3 | H3 | 169.0° | 62.9° |
| C1 | C2 | O2 | HO2 | 176.9° | 60.0° |
| O2 | C2 | C1 | H1 | 70.3° | 177.7° |
| O2 | C2 | C3 | H3 | 69.5° | 177.2° |
| H1A | C1A | H2A | H3A | 120.0° | 120.0° |
| H1A | C1A | C2A | H4A | 168.4° | 60.0° |
| H1A | C1A | C2A | H5A | 70.3° | 180.0° |
| H2A | C1A | C2A | H4A | 71.6° | 180.0° |
| H2A | C1A | C2A | H5A | 49.7° | 60.0° |
| H3A | C1A | C2A | H4A | 48.4° | 60.0° |
| H3A | C1A | C2A | H5A | 169.7° | 60.0° |
| H4A | C2A | C3A | H6 | 178.6° | 180.0° |
| H4A | C2A | C3A | H7 | 59.7° | 60.0° |
| H5A | C2A | C3A | H6 | 57.4° | 60.0° |
| H5A | C2A | C3A | H7 | 179.0° | 180.0° |
| H6 | C3A | C4A | H8 | 178.2° | 180.0° |
| H6 | C3A | C4A | H9 | 57.2° | 60.0° |
| H7 | C3A | C4A | H8 | 60.1° | 60.0° |
| H7 | C3A | C4A | H9 | 178.8° | 180.0° |
| H8 | C4A | C5A | H10 | 179.2° | 180.0° |
| H8 | C4A | C5A | H11 | 57.6° | 60.0° |
| H9 | C4A | C5A | H10 | 59.7° | 60.0° |
| H9 | C4A | C5A | H11 | 178.7° | NaN° |
| H10 | C5A | C6A | H12 | 176.4° | 180.0° |
| H10 | C5A | C6A | H13 | 62.2° | 60.1° |
| H11 | C5A | C6A | H12 | 54.8° | 60.0° |
| H11 | C5A | C6A | H13 | 176.2° | 179.9° |
| H12 | C6A | C7 | H14 | 174.7° | 180.0° |
| H12 | C6A | C7 | H15 | 53.2° | 60.0° |
| H13 | C6A | C7 | H14 | 64.0° | 60.1° |
| H13 | C6A | C7 | H15 | 174.5° | 179.9° |
| H14 | C7 | C8 | H16 | 170.6° | 180.0° |
| H14 | C7 | C8 | H17 | 69.3° | 60.0° |
| H15 | C7 | C8 | H16 | 49.1° | 60.0° |
| H15 | C7 | C8 | H17 | 169.3° | 180.0° |
| H1 | C1 | C2 | H2 | 49.7° | 57.5° |
| H5 | C5 | C6 | H61 | 68.9° | 175.0° |
| H5 | C5 | C6 | H62 | 169.8° | 65.0° |
| H5 | C5 | C4 | H4 | 50.0° | 57.6° |
| H61 | C6 | O6 | HO6 | 128.8° | 59.9° |
| H62 | C6 | O6 | HO6 | 109.9° | 60.0° |
| H4 | C4 | O4 | HO4 | 22.3° | 59.8° |
| H4 | C4 | C3 | H3 | 51.1° | 57.0° |
| H3 | C3 | O3 | HO3 | 47.8° | 59.8° |
| H3 | C3 | C2 | H2 | 50.5° | 57.0° |
| H2 | C2 | O2 | HO2 | 58.2° | 60.2° |
