J5B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C9 | sing | 1.53Å | 1.51Å | |
| C9 | C8 | sing | 1.53Å | 1.53Å | |
| C9 | O9 | sing | 1.43Å | 1.45Å | |
| C8 | C7 | sing | 1.53Å | 1.52Å | |
| C7 | O1 | sing | 1.43Å | 1.44Å | |
| O1 | C1 | sing | 1.43Å | 1.43Å | |
| O2 | C2 | sing | 1.43Å | 1.44Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | O5 | sing | 1.43Å | 1.43Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | O3 | sing | 1.43Å | 1.42Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| O5 | C5 | sing | 1.43Å | 1.44Å | |
| C5 | C4 | sing | 1.53Å | 1.54Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C4 | O4 | sing | 1.43Å | 1.45Å | |
| C6 | O6 | sing | 1.43Å | 1.43Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| 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 | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C10 | H18 | sing | 1.09Å | 1.10Å | |
| O9 | H19 | sing | 0.97Å | 0.95Å | |
| C10 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C9 | C8 | 107.7° | 109.5° |
| C10 | C9 | O9 | 119.5° | 109.5° |
| C10 | C9 | H16 | 105.7° | 109.4° |
| C9 | C10 | H17 | 109.5° | 109.4° |
| C9 | C10 | H18 | 109.5° | 109.6° |
| C9 | C10 | H20 | 109.4° | 109.5° |
| C8 | C9 | O9 | 111.0° | 109.5° |
| C9 | C8 | C7 | 120.5° | 109.4° |
| C9 | C8 | H14 | 106.6° | 109.4° |
| C9 | C8 | H15 | 106.6° | 109.5° |
| C8 | C9 | H16 | 105.5° | 109.5° |
| O9 | C9 | H16 | 106.4° | 109.4° |
| C9 | O9 | H19 | 109.5° | 113.9° |
| C8 | C7 | O1 | 112.4° | 109.4° |
| C8 | C7 | H12 | 108.7° | 109.5° |
| C8 | C7 | H13 | 108.7° | 109.5° |
| C7 | C8 | H14 | 106.6° | 109.5° |
| C7 | C8 | H15 | 106.6° | 109.5° |
| C7 | O1 | C1 | 114.6° | 114.0° |
| O1 | C7 | H12 | 108.7° | 109.5° |
| O1 | C7 | H13 | 108.7° | 109.5° |
| O1 | C1 | C2 | 110.1° | 109.5° |
| O1 | C1 | O5 | 111.7° | 109.5° |
| O1 | C1 | H1 | 109.2° | 109.5° |
| O2 | C2 | C1 | 113.0° | 109.5° |
| O2 | C2 | C3 | 109.8° | 109.5° |
| O2 | C2 | H2 | 109.0° | 109.6° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| C2 | C1 | O5 | 108.7° | 109.5° |
| C1 | C2 | C3 | 109.2° | 109.2° |
| C2 | C1 | H1 | 107.9° | 109.5° |
| C1 | C2 | H2 | 107.9° | 109.5° |
| C1 | O5 | C5 | 115.6° | 114.1° |
| O5 | C1 | H1 | 109.1° | 109.5° |
| C2 | C3 | O3 | 108.9° | 109.5° |
| C2 | C3 | C4 | 110.7° | 109.0° |
| C3 | C2 | H2 | 107.8° | 109.5° |
| C2 | C3 | H3 | 108.2° | 109.5° |
| O3 | C3 | C4 | 111.0° | 109.6° |
| O3 | C3 | H3 | 109.7° | 109.5° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| C3 | C4 | C5 | 108.1° | 109.2° |
| C3 | C4 | O4 | 110.1° | 109.5° |
| C4 | C3 | H3 | 108.3° | 109.6° |
| C3 | C4 | H4 | 108.9° | 109.5° |
| O5 | C5 | C4 | 110.5° | 109.5° |
| O5 | C5 | C6 | 107.8° | 109.5° |
| O5 | C5 | H5 | 108.8° | 109.5° |
| C4 | C5 | C6 | 114.1° | 109.5° |
| C5 | C4 | O4 | 111.1° | 109.6° |
| C5 | C4 | H4 | 108.7° | 109.6° |
| C4 | C5 | H5 | 107.7° | 109.4° |
| C5 | C6 | O6 | 110.1° | 109.5° |
| C6 | C5 | H5 | 107.9° | 109.5° |
| C5 | C6 | H61 | 109.3° | 109.5° |
| C5 | C6 | H62 | 109.3° | 109.4° |
| O4 | C4 | H4 | 109.9° | 109.5° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| O6 | C6 | H61 | 109.3° | 109.5° |
| O6 | C6 | H62 | 109.3° | 109.5° |
| C6 | O6 | HO6 | 109.5° | 114.1° |
| H61 | C6 | H62 | 109.5° | 109.5° |
| H12 | C7 | H13 | 109.4° | 109.5° |
| H14 | C8 | H15 | 109.5° | 109.5° |
| H17 | C10 | H18 | 109.5° | 109.5° |
| H17 | C10 | H20 | 109.5° | 109.4° |
| H18 | C10 | H20 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C9 | C8 | O9 | 132.5° | 120.0° |
| C10 | C9 | C8 | H16 | 112.6° | 120.0° |
| C10 | C9 | O9 | H16 | 119.5° | 119.9° |
| C10 | C9 | C8 | C7 | 138.8° | 175.0° |
| C10 | C9 | C8 | H14 | 17.2° | 55.0° |
| C10 | C9 | C8 | H15 | 99.7° | 65.0° |
| C9 | C10 | H17 | H18 | 120.0° | 120.1° |
| C9 | C10 | H17 | H20 | 120.0° | 120.0° |
| C9 | C10 | H18 | H20 | 119.9° | 120.0° |
| C10 | C9 | O9 | H19 | 180.0° | 60.1° |
| C8 | C9 | O9 | H16 | 114.3° | 120.0° |
| C9 | C8 | C7 | H14 | 121.5° | 119.9° |
| C9 | C8 | C7 | H15 | 121.5° | 120.0° |
| C9 | C8 | C7 | O1 | 107.1° | 180.0° |
| C9 | C8 | C7 | H12 | 132.4° | 60.0° |
| C9 | C8 | C7 | H13 | 13.3° | 60.0° |
| C9 | C8 | H14 | H15 | 115.0° | 120.0° |
| C8 | C9 | C10 | H17 | 180.0° | 60.0° |
| C8 | C9 | C10 | H18 | 60.0° | 180.0° |
| C8 | C9 | O9 | H19 | 53.8° | 60.0° |
| C8 | C9 | C10 | H20 | 60.0° | 60.0° |
| O9 | C9 | C8 | C7 | 6.2° | 65.0° |
| O9 | C9 | C8 | H14 | 115.3° | 175.0° |
| O9 | C9 | C8 | H15 | 127.8° | 55.0° |
| O9 | C9 | C10 | H17 | 52.3° | 60.1° |
| O9 | C9 | C10 | H18 | 172.3° | 60.0° |
| O9 | C9 | C10 | H20 | 67.7° | 179.9° |
| C8 | C7 | O1 | H12 | 120.5° | 120.0° |
| C8 | C7 | O1 | H13 | 120.4° | 120.0° |
| C8 | C7 | O1 | C1 | 172.8° | 180.0° |
| C8 | C7 | H12 | H13 | 118.6° | 120.0° |
| C7 | C8 | H14 | H15 | 115.0° | 120.1° |
| C7 | C8 | C9 | H16 | 108.6° | 55.0° |
| C7 | O1 | C1 | C2 | 175.0° | 170.0° |
| C7 | O1 | C1 | O5 | 54.1° | 70.0° |
| C7 | O1 | C1 | H1 | 66.7° | 49.9° |
| O1 | C7 | H12 | H13 | 118.7° | 120.0° |
| O1 | C7 | C8 | H14 | 14.4° | 60.1° |
| O1 | C7 | C8 | H15 | 131.3° | 60.0° |
| O1 | C1 | C2 | O2 | 56.6° | 57.5° |
| O1 | C1 | C2 | O5 | 122.7° | 120.0° |
| O1 | C1 | C2 | H1 | 119.1° | 120.0° |
| O1 | C1 | O5 | H1 | 120.8° | 120.0° |
| O1 | C1 | C2 | C3 | 66.0° | 62.4° |
| O1 | C1 | O5 | C5 | 62.7° | 58.9° |
| O1 | C1 | C2 | H2 | 177.1° | 177.7° |
| C1 | O1 | C7 | H12 | 52.3° | 60.0° |
| C1 | O1 | C7 | H13 | 66.8° | 60.0° |
| O2 | C2 | C1 | C3 | 122.5° | 119.9° |
| O2 | C2 | C1 | H2 | 120.6° | 120.2° |
| O2 | C2 | C1 | O5 | 179.3° | 177.5° |
| O2 | C2 | C3 | H2 | 118.6° | 120.2° |
| O2 | C2 | C3 | O3 | 54.8° | 63.2° |
| O2 | C2 | C3 | C4 | 177.1° | 176.9° |
| O2 | C2 | C1 | H1 | 62.5° | 62.5° |
| O2 | C2 | C3 | H3 | 64.4° | 56.9° |
| C2 | C1 | O5 | H1 | 117.5° | 120.0° |
| C1 | C2 | C3 | H2 | 116.9° | 119.9° |
| C1 | C2 | C3 | O3 | 179.2° | 176.8° |
| C1 | C2 | C3 | C4 | 58.5° | 56.9° |
| C2 | C1 | O5 | C5 | 59.1° | 61.1° |
| C1 | C2 | O2 | HO2 | 180.0° | 60.0° |
| C1 | C2 | C3 | H3 | 60.0° | 63.0° |
| O5 | C1 | C2 | C3 | 56.7° | 57.6° |
| C1 | O5 | C5 | C4 | 59.0° | 61.1° |
| C1 | O5 | C5 | C6 | 175.8° | 178.9° |
| O5 | C1 | C2 | H2 | 60.2° | 62.3° |
| C1 | O5 | C5 | H5 | 59.0° | 58.9° |
| C2 | C3 | O3 | C4 | 122.1° | 119.6° |
| C2 | C3 | O3 | H3 | 118.3° | 120.1° |
| C2 | C3 | C4 | H3 | 118.5° | 119.9° |
| C2 | C3 | C4 | C5 | 56.8° | 56.9° |
| C2 | C3 | C4 | O4 | 178.4° | 176.9° |
| C3 | C2 | C1 | H1 | 175.0° | 177.6° |
| C3 | C2 | O2 | HO2 | 57.8° | 179.7° |
| C2 | C3 | O3 | HO3 | 180.0° | 59.9° |
| C2 | C3 | C4 | H4 | 61.1° | 63.0° |
| O3 | C3 | C4 | H3 | 120.5° | 120.2° |
| O3 | C3 | C4 | C5 | 177.9° | 176.8° |
| O3 | C3 | C4 | O4 | 60.6° | 63.2° |
| O3 | C3 | C2 | H2 | 63.8° | 57.0° |
| O3 | C3 | C4 | H4 | 60.0° | 56.9° |
| C3 | C4 | C5 | O5 | 55.2° | 57.6° |
| C3 | C4 | C5 | O4 | 120.9° | 119.9° |
| C3 | C4 | C5 | H4 | 118.1° | 119.9° |
| C3 | C4 | C5 | C6 | 176.8° | 177.6° |
| C3 | C4 | O4 | H4 | 119.9° | 120.1° |
| C4 | C3 | C2 | H2 | 58.5° | 62.9° |
| C4 | C3 | O3 | HO3 | 57.9° | 179.5° |
| C3 | C4 | O4 | HO4 | 180.0° | 60.0° |
| C3 | C4 | C5 | H5 | 63.5° | 62.4° |
| O5 | C5 | C4 | C6 | 121.6° | 120.0° |
| O5 | C5 | C4 | H5 | 118.7° | 120.0° |
| O5 | C5 | C6 | H5 | 117.3° | 120.1° |
| O5 | C5 | C4 | O4 | 176.1° | 177.5° |
| O5 | C5 | C6 | O6 | 58.7° | 65.0° |
| C5 | O5 | C1 | H1 | 176.5° | 178.9° |
| O5 | C5 | C4 | H4 | 62.9° | 62.3° |
| O5 | C5 | C6 | H61 | 61.4° | 175.0° |
| O5 | C5 | C6 | H62 | 178.8° | 55.0° |
| C4 | C5 | C6 | H5 | 119.6° | 119.9° |
| C5 | C4 | O4 | H4 | 120.3° | 120.2° |
| C4 | C5 | C6 | O6 | 64.4° | 175.0° |
| C5 | C4 | C3 | H3 | 61.6° | 63.0° |
| C5 | C4 | O4 | HO4 | 60.2° | 179.7° |
| C4 | C5 | C6 | H61 | 175.5° | 55.0° |
| C4 | C5 | C6 | H62 | 55.7° | 65.0° |
| C6 | C5 | C4 | O4 | 62.3° | 62.5° |
| C5 | C6 | O6 | H61 | 120.1° | 120.0° |
| C5 | C6 | O6 | H62 | 120.1° | 120.0° |
| C6 | C5 | C4 | H4 | 58.7° | 57.7° |
| C5 | C6 | H61 | H62 | 119.7° | 120.0° |
| C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
| O4 | C4 | C3 | H3 | 59.9° | 57.0° |
| O4 | C4 | C5 | H5 | 57.4° | 57.5° |
| O6 | C6 | C5 | H5 | 176.0° | 55.0° |
| O6 | C6 | H61 | H62 | 119.7° | 120.0° |
| H1 | C1 | C2 | H2 | 58.1° | 57.7° |
| H2 | C2 | O2 | HO2 | 60.1° | 60.1° |
| H2 | C2 | C3 | H3 | 177.0° | 177.1° |
| H3 | C3 | O3 | HO3 | 61.7° | 60.2° |
| H3 | C3 | C4 | H4 | 179.5° | 177.1° |
| H4 | C4 | O4 | HO4 | 60.1° | 60.0° |
| H4 | C4 | C5 | H5 | 178.4° | 177.7° |
| H5 | C5 | C6 | H61 | 55.9° | 65.0° |
| H5 | C5 | C6 | H62 | 63.9° | 175.0° |
| H61 | C6 | O6 | HO6 | 59.9° | 60.0° |
| H62 | C6 | O6 | HO6 | 59.9° | 60.0° |
| H12 | C7 | C8 | H14 | 106.0° | 180.0° |
| H12 | C7 | C8 | H15 | 10.9° | 60.0° |
| H13 | C7 | C8 | H14 | 134.9° | 59.9° |
| H13 | C7 | C8 | H15 | 108.2° | 180.0° |
| H14 | C8 | C9 | H16 | 129.8° | 65.0° |
| H15 | C8 | C9 | H16 | 12.9° | 175.0° |
| H16 | C9 | C10 | H17 | 67.5° | NaN° |
| H16 | C9 | C10 | H18 | 52.5° | 60.0° |
| H16 | C9 | O9 | H19 | 60.5° | 180.0° |
| H16 | C9 | C10 | H20 | 172.4° | 60.0° |
| H17 | C10 | H18 | H20 | 120.0° | 119.9° |
