J3J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C3 | sing | 1.43Å | 1.44Å | |
| O1 | C1 | sing | 1.43Å | 1.44Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| O3 | C2 | sing | 1.45Å | 1.45Å | |
| O3 | C4 | sing | 1.34Å | 1.47Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | C5 | sing | 1.51Å | 1.52Å | |
| C4 | O4 | doub | 1.21Å | 1.22Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| O2 | H7 | sing | 0.97Å | 0.95Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C3 | C2 | 112.0° | 109.5° |
| O2 | C3 | H5 | 108.8° | 109.5° |
| O2 | C3 | H6 | 108.9° | 109.5° |
| C3 | O2 | H7 | 109.5° | 114.0° |
| O1 | C1 | C2 | 112.8° | 109.5° |
| C1 | O1 | H1 | 109.5° | 114.0° |
| O1 | C1 | H2 | 108.6° | 109.4° |
| O1 | C1 | H3 | 108.6° | 109.5° |
| C3 | C2 | O3 | 112.5° | 109.5° |
| C3 | C2 | C1 | 108.9° | 109.5° |
| C3 | C2 | H4 | 107.8° | 109.5° |
| C2 | C3 | H5 | 108.9° | 109.5° |
| C2 | C3 | H6 | 108.8° | 109.5° |
| C2 | O3 | C4 | 116.1° | 117.0° |
| O3 | C2 | C1 | 110.6° | 109.5° |
| O3 | C2 | H4 | 109.0° | 109.5° |
| O3 | C4 | C5 | 121.4° | 120.0° |
| O3 | C4 | O4 | 119.0° | 120.0° |
| C2 | C1 | H2 | 108.6° | 109.5° |
| C2 | C1 | H3 | 108.6° | 109.5° |
| C1 | C2 | H4 | 107.9° | 109.5° |
| C7 | C6 | C5 | 112.4° | 109.5° |
| C7 | C6 | H10 | 108.7° | 109.4° |
| C7 | C6 | H11 | 108.8° | 109.5° |
| C6 | C7 | H12 | 109.5° | 109.5° |
| C6 | C7 | H13 | 109.5° | 109.5° |
| C6 | C7 | H14 | 109.4° | 109.5° |
| C6 | C5 | C4 | 111.4° | 109.5° |
| C6 | C5 | H8 | 109.0° | 109.4° |
| C6 | C5 | H9 | 109.0° | 109.5° |
| C5 | C6 | H10 | 108.8° | 109.5° |
| C5 | C6 | H11 | 108.7° | 109.5° |
| C5 | C4 | O4 | 119.6° | 120.0° |
| C4 | C5 | H8 | 109.0° | 109.5° |
| C4 | C5 | H9 | 109.0° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H5 | C3 | H6 | 109.4° | 109.5° |
| H8 | C5 | H9 | 109.5° | 109.5° |
| H10 | C6 | H11 | 109.5° | 109.5° |
| H12 | C7 | H13 | 109.5° | 109.4° |
| H12 | C7 | H14 | 109.5° | 109.4° |
| H13 | C7 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C3 | C2 | H5 | 120.4° | 120.0° |
| O2 | C3 | C2 | H6 | 120.4° | 120.0° |
| O2 | C3 | C2 | O3 | 48.2° | 65.0° |
| O2 | C3 | C2 | C1 | 171.1° | 55.0° |
| O2 | C3 | C2 | H4 | 72.1° | 175.0° |
| O2 | C3 | H5 | H6 | 118.9° | 120.0° |
| O1 | C1 | C2 | C3 | 51.5° | 55.0° |
| O1 | C1 | C2 | O3 | 72.5° | 65.0° |
| O1 | C1 | C2 | H2 | 120.5° | 120.0° |
| O1 | C1 | C2 | H3 | 120.5° | 120.0° |
| O1 | C1 | H2 | H3 | 118.5° | 120.0° |
| O1 | C1 | C2 | H4 | 168.3° | 175.0° |
| C3 | C2 | O3 | C1 | 122.0° | 120.0° |
| C3 | C2 | O3 | H4 | 119.6° | 120.0° |
| C3 | C2 | O3 | C4 | 130.6° | 90.0° |
| C3 | C2 | C1 | H4 | 116.8° | 120.0° |
| C3 | C2 | C1 | H2 | 172.0° | 175.0° |
| C3 | C2 | C1 | H3 | 69.0° | 65.0° |
| C2 | C3 | H5 | H6 | 118.8° | 120.0° |
| C2 | C3 | O2 | H7 | 180.0° | 180.0° |
| O3 | C2 | C1 | H4 | 119.1° | 120.0° |
| C2 | O3 | C4 | C5 | 74.9° | 180.0° |
| C2 | O3 | C4 | O4 | 105.0° | 0.0° |
| O3 | C2 | C1 | H2 | 47.9° | 55.0° |
| O3 | C2 | C1 | H3 | 167.0° | 175.0° |
| O3 | C2 | C3 | H5 | 72.2° | 55.0° |
| O3 | C2 | C3 | H6 | 168.6° | 175.0° |
| C4 | O3 | C2 | C1 | 107.4° | 150.0° |
| O3 | C4 | C5 | C6 | 114.2° | 180.0° |
| O3 | C4 | C5 | O4 | 179.9° | 180.0° |
| C4 | O3 | C2 | H4 | 11.1° | 30.0° |
| O3 | C4 | C5 | H8 | 6.1° | 60.0° |
| O3 | C4 | C5 | H9 | 125.6° | 60.0° |
| C2 | C1 | O1 | H1 | 180.0° | 180.0° |
| C2 | C1 | H2 | H3 | 118.5° | 120.0° |
| C1 | C2 | C3 | H5 | 50.7° | 175.0° |
| C1 | C2 | C3 | H6 | 68.5° | 65.0° |
| C7 | C6 | C5 | H10 | 120.4° | 119.9° |
| C7 | C6 | C5 | H11 | 120.4° | 120.0° |
| C7 | C6 | C5 | C4 | 175.3° | 180.0° |
| C7 | C6 | C5 | H8 | 55.0° | 60.0° |
| C7 | C6 | C5 | H9 | 64.4° | 59.9° |
| C7 | C6 | H10 | H11 | 118.7° | 120.0° |
| C6 | C7 | H12 | H13 | 120.0° | 120.0° |
| C6 | C7 | H12 | H14 | 120.0° | 120.0° |
| C6 | C7 | H13 | H14 | 120.0° | 120.1° |
| C6 | C5 | C4 | H8 | 120.3° | 119.9° |
| C6 | C5 | C4 | H9 | 120.3° | 120.0° |
| C6 | C5 | C4 | O4 | 66.0° | 0.1° |
| C6 | C5 | H8 | H9 | 119.1° | 120.0° |
| C5 | C6 | H10 | H11 | 118.7° | 120.1° |
| C5 | C6 | C7 | H12 | 180.0° | 60.0° |
| C5 | C6 | C7 | H13 | 60.0° | 59.9° |
| C5 | C6 | C7 | H14 | 60.0° | 180.0° |
| C4 | C5 | H8 | H9 | 119.1° | 120.1° |
| C4 | C5 | C6 | H10 | 64.3° | 60.1° |
| C4 | C5 | C6 | H11 | 54.9° | 60.0° |
| O4 | C4 | C5 | H8 | 173.7° | 120.0° |
| O4 | C4 | C5 | H9 | 54.3° | 120.0° |
| H1 | O1 | C1 | H2 | 59.5° | 60.0° |
| H1 | O1 | C1 | H3 | 59.5° | 60.0° |
| H2 | C1 | C2 | H4 | 71.2° | 65.0° |
| H3 | C1 | C2 | H4 | 47.8° | 55.0° |
| H4 | C2 | C3 | H5 | 167.5° | 65.0° |
| H4 | C2 | C3 | H6 | 48.3° | 55.0° |
| H5 | C3 | O2 | H7 | 59.6° | 60.0° |
| H6 | C3 | O2 | H7 | 59.6° | 60.0° |
| H8 | C5 | C6 | H10 | 175.5° | 180.0° |
| H8 | C5 | C6 | H11 | 65.4° | 60.0° |
| H9 | C5 | C6 | H10 | 56.0° | 60.0° |
| H9 | C5 | C6 | H11 | 175.1° | 180.0° |
| H10 | C6 | C7 | H12 | 59.6° | 180.0° |
| H10 | C6 | C7 | H13 | 60.5° | 60.0° |
| H10 | C6 | C7 | H14 | 179.6° | 60.0° |
| H11 | C6 | C7 | H12 | 59.6° | 60.0° |
| H11 | C6 | C7 | H13 | 179.6° | 180.0° |
| H11 | C6 | C7 | H14 | 60.4° | 59.9° |
| H12 | C7 | H13 | H14 | 120.0° | 120.0° |
