4PW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | sing | 1.43Å | 1.46Å | |
| C2 | C1 | sing | 1.54Å | 1.54Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C1 | O6 | sing | 1.47Å | 1.43Å | |
| C1 | O5 | sing | 1.44Å | 1.43Å | |
| O3 | C3 | sing | 1.43Å | 1.45Å | |
| O6 | C6 | sing | 1.44Å | 1.44Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| O5 | C5 | sing | 1.45Å | 1.44Å | |
| C6 | C5 | sing | 1.55Å | 1.53Å | |
| C4 | C5 | sing | 1.54Å | 1.52Å | |
| C4 | O4 | sing | 1.43Å | 1.43Å | |
| O3 | H1 | sing | 0.97Å | 0.95Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| O1 | H4 | sing | 0.97Å | 0.95Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| O4 | H6 | sing | 0.97Å | 0.95Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | C1 | 110.6° | 109.6° |
| O1 | C2 | C3 | 111.9° | 109.6° |
| O1 | C2 | H3 | 108.6° | 109.6° |
| C2 | O1 | H4 | 109.5° | 114.0° |
| C1 | C2 | C3 | 110.6° | 108.9° |
| C2 | C1 | O6 | 111.5° | 108.0° |
| C2 | C1 | O5 | 108.8° | 107.5° |
| C1 | C2 | H3 | 107.6° | 109.6° |
| C2 | C1 | H10 | 109.5° | 111.4° |
| C2 | C3 | O3 | 110.7° | 109.5° |
| C2 | C3 | C4 | 113.0° | 109.3° |
| C2 | C3 | H2 | 107.0° | 109.6° |
| C3 | C2 | H3 | 107.5° | 109.5° |
| O6 | C1 | O5 | 104.9° | 105.6° |
| C1 | O6 | C6 | 107.1° | 106.7° |
| O6 | C1 | H10 | 110.9° | 111.9° |
| C1 | O5 | C5 | 103.0° | 102.7° |
| O5 | C1 | H10 | 111.1° | 112.1° |
| O3 | C3 | C4 | 110.7° | 109.5° |
| C3 | O3 | H1 | 109.5° | 114.0° |
| O3 | C3 | H2 | 108.1° | 109.5° |
| O6 | C6 | C5 | 104.4° | 104.9° |
| O6 | C6 | H8 | 110.7° | 110.3° |
| O6 | C6 | H9 | 110.7° | 110.4° |
| C3 | C4 | C5 | 112.3° | 108.5° |
| C3 | C4 | O4 | 110.0° | 109.6° |
| C4 | C3 | H2 | 107.1° | 109.5° |
| C3 | C4 | H5 | 108.3° | 109.7° |
| O5 | C5 | C6 | 101.1° | 103.3° |
| O5 | C5 | C4 | 107.2° | 107.2° |
| O5 | C5 | H7 | 112.4° | 112.8° |
| C6 | C5 | C4 | 113.5° | 107.7° |
| C6 | C5 | H7 | 111.0° | 112.7° |
| C5 | C6 | H8 | 110.7° | 110.4° |
| C5 | C6 | H9 | 110.7° | 110.3° |
| C5 | C4 | O4 | 108.0° | 109.6° |
| C5 | C4 | H5 | 108.5° | 109.6° |
| C4 | C5 | H7 | 111.2° | 112.5° |
| O4 | C4 | H5 | 109.7° | 109.8° |
| C4 | O4 | H6 | 109.5° | 114.0° |
| H8 | C6 | H9 | 109.4° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C1 | C3 | 124.5° | 119.9° |
| O1 | C2 | C1 | H3 | 118.4° | 120.4° |
| O1 | C2 | C3 | H3 | 119.1° | 120.3° |
| O1 | C2 | C1 | O6 | 176.7° | 169.4° |
| O1 | C2 | C1 | O5 | 68.0° | 55.9° |
| O1 | C2 | C3 | O3 | 147.4° | 171.8° |
| O1 | C2 | C3 | C4 | 87.8° | 68.3° |
| O1 | C2 | C3 | H2 | 29.9° | 51.6° |
| O1 | C2 | C1 | H10 | 53.5° | 67.3° |
| C1 | C2 | C3 | H3 | 117.1° | 119.8° |
| C2 | C1 | O6 | O5 | 117.6° | 114.8° |
| C2 | C1 | O6 | H10 | 122.4° | 122.9° |
| C2 | C1 | O5 | H10 | 120.6° | 122.7° |
| C1 | C2 | C3 | O3 | 88.8° | 68.3° |
| C2 | C1 | O6 | C6 | 93.6° | 89.2° |
| C1 | C2 | C3 | C4 | 36.0° | 51.6° |
| C2 | C1 | O5 | C5 | 77.1° | 74.8° |
| C1 | C2 | C3 | H2 | 153.6° | 171.5° |
| C1 | C2 | O1 | H4 | 180.0° | 59.9° |
| C3 | C2 | C1 | O6 | 58.8° | 49.5° |
| C3 | C2 | C1 | O5 | 56.4° | 64.0° |
| C2 | C3 | O3 | C4 | 126.1° | 119.8° |
| C2 | C3 | O3 | H2 | 116.9° | 120.2° |
| C2 | C3 | C4 | H2 | 117.5° | 120.0° |
| C2 | C3 | C4 | C5 | 37.4° | 52.0° |
| C2 | C3 | C4 | O4 | 82.9° | 67.7° |
| C2 | C3 | O3 | H1 | 180.0° | 60.2° |
| C3 | C2 | O1 | H4 | 56.3° | 179.4° |
| C2 | C3 | C4 | H5 | 157.2° | 171.7° |
| C3 | C2 | C1 | H10 | 178.0° | 172.8° |
| O6 | C1 | O5 | H10 | 119.9° | 122.2° |
| O6 | C1 | O5 | C5 | 42.4° | 40.4° |
| C1 | O6 | C6 | C5 | 2.6° | 1.3° |
| O6 | C1 | C2 | H3 | 58.3° | 70.2° |
| C1 | O6 | C6 | H8 | 121.7° | 120.2° |
| C1 | O6 | C6 | H9 | 116.6° | 117.6° |
| O5 | C1 | O6 | C6 | 24.0° | 25.6° |
| C1 | O5 | C5 | C6 | 42.4° | 38.4° |
| C1 | O5 | C5 | C4 | 76.7° | 75.2° |
| O5 | C1 | C2 | H3 | 173.5° | 176.2° |
| C1 | O5 | C5 | H7 | 160.8° | 160.5° |
| O3 | C3 | C4 | H2 | 117.6° | 120.1° |
| O3 | C3 | C4 | C5 | 87.4° | 67.9° |
| O3 | C3 | C4 | O4 | 152.3° | 172.4° |
| O3 | C3 | C2 | H3 | 28.3° | 51.5° |
| O3 | C3 | C4 | H5 | 32.4° | 51.8° |
| O6 | C6 | C5 | O5 | 27.6° | 23.1° |
| O6 | C6 | C5 | H8 | 119.2° | 118.9° |
| O6 | C6 | C5 | H9 | 119.2° | 118.9° |
| O6 | C6 | C5 | C4 | 86.8° | 90.1° |
| O6 | C6 | C5 | H7 | 147.1° | 145.2° |
| O6 | C6 | H8 | H9 | 122.4° | 122.3° |
| C6 | O6 | C1 | H10 | 144.0° | 147.9° |
| C3 | C4 | C5 | O5 | 57.5° | 64.8° |
| C3 | C4 | C5 | C6 | 53.3° | 45.9° |
| C3 | C4 | C5 | O4 | 121.4° | 119.7° |
| C3 | C4 | C5 | H5 | 119.7° | 119.7° |
| C3 | C4 | O4 | H5 | 119.0° | 120.5° |
| C4 | C3 | O3 | H1 | 53.9° | 180.0° |
| C4 | C3 | C2 | H3 | 153.1° | 171.4° |
| C3 | C4 | O4 | H6 | 180.0° | 60.1° |
| C3 | C4 | C5 | H7 | 179.3° | 170.7° |
| O5 | C5 | C6 | C4 | 114.4° | 113.2° |
| O5 | C5 | C6 | H7 | 119.5° | 122.1° |
| O5 | C5 | C4 | H7 | 123.2° | 124.5° |
| O5 | C5 | C4 | O4 | 64.0° | 54.9° |
| O5 | C5 | C4 | H5 | 177.2° | 175.5° |
| O5 | C5 | C6 | H8 | 146.8° | 95.7° |
| O5 | C5 | C6 | H9 | 91.6° | 142.0° |
| C5 | O5 | C1 | H10 | 162.3° | 162.5° |
| C6 | C5 | C4 | H7 | 126.0° | 124.8° |
| C6 | C5 | C4 | O4 | 174.7° | 165.5° |
| C6 | C5 | C4 | H5 | 66.4° | 73.9° |
| C5 | C6 | H8 | H9 | 122.4° | 122.2° |
| C5 | C4 | O4 | H5 | 118.1° | 120.5° |
| C5 | C4 | C3 | H2 | 154.9° | 172.0° |
| C5 | C4 | O4 | H6 | 57.1° | 179.1° |
| C4 | C5 | C6 | H8 | 32.4° | 151.0° |
| C4 | C5 | C6 | H9 | 154.0° | 28.8° |
| O4 | C4 | C3 | H2 | 34.6° | 52.3° |
| O4 | C4 | C5 | H7 | 59.3° | 69.6° |
| H1 | O3 | C3 | H2 | 63.1° | 60.0° |
| H2 | C3 | C2 | H3 | 89.3° | 68.7° |
| H2 | C3 | C4 | H5 | 85.2° | 68.3° |
| H3 | C2 | O1 | H4 | 62.2° | 60.4° |
| H3 | C2 | C1 | H10 | 64.9° | 53.1° |
| H5 | C4 | O4 | H6 | 61.0° | 60.5° |
| H5 | C4 | C5 | H7 | 59.6° | 51.0° |
| H7 | C5 | C6 | H8 | 93.7° | 26.3° |
| H7 | C5 | C6 | H9 | 27.9° | 95.9° |
