BW3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C4 | sing | 1.43Å | 1.43Å | |
| O3 | C3 | sing | 1.43Å | 1.44Å | |
| C4 | C3 | sing | 1.53Å | 1.55Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C6 | O6 | sing | 1.43Å | 1.46Å | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| C5 | O5 | sing | 1.43Å | 1.43Å | |
| C2 | O2 | sing | 1.43Å | 1.41Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| O5 | C1 | sing | 1.43Å | 1.44Å | |
| C1 | O1 | sing | 1.43Å | 1.44Å | |
| O1 | C7 | sing | 1.43Å | 1.44Å | |
| C8 | C7 | sing | 1.53Å | 1.51Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O2 | H3 | sing | 0.97Å | 0.95Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| O3 | H5 | sing | 0.97Å | 0.95Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| O4 | H7 | sing | 0.97Å | 0.95Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| O6 | H11 | 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 | |
| C8 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C4 | C3 | 108.4° | 109.5° |
| O4 | C4 | C5 | 111.0° | 109.5° |
| O4 | C4 | H6 | 110.8° | 109.6° |
| C4 | O4 | H7 | 109.5° | 114.0° |
| O3 | C3 | C4 | 110.0° | 109.7° |
| O3 | C3 | C2 | 109.3° | 109.5° |
| O3 | C3 | H4 | 110.3° | 109.6° |
| C3 | O3 | H5 | 109.5° | 114.0° |
| C3 | C4 | C5 | 108.1° | 109.2° |
| C4 | C3 | C2 | 109.5° | 109.0° |
| C4 | C3 | H4 | 108.8° | 109.5° |
| C3 | C4 | H6 | 109.1° | 109.5° |
| C4 | C5 | C6 | 112.3° | 109.5° |
| C4 | C5 | O5 | 109.3° | 109.5° |
| C5 | C4 | H6 | 109.4° | 109.5° |
| C4 | C5 | H8 | 109.0° | 109.5° |
| C3 | C2 | O2 | 108.2° | 109.5° |
| C3 | C2 | C1 | 111.0° | 109.2° |
| C3 | C2 | H2 | 108.3° | 109.6° |
| C2 | C3 | H4 | 108.9° | 109.5° |
| O6 | C6 | C5 | 111.4° | 109.5° |
| O6 | C6 | H9 | 109.0° | 109.4° |
| O6 | C6 | H10 | 109.0° | 109.5° |
| C6 | O6 | H11 | 109.5° | 114.0° |
| C6 | C5 | O5 | 106.6° | 109.5° |
| C6 | C5 | H8 | 109.1° | 109.5° |
| C5 | C6 | H9 | 109.0° | 109.5° |
| C5 | C6 | H10 | 109.0° | 109.5° |
| C5 | O5 | C1 | 115.9° | 114.1° |
| O5 | C5 | H8 | 110.5° | 109.5° |
| O2 | C2 | C1 | 111.0° | 109.5° |
| O2 | C2 | H2 | 109.9° | 109.5° |
| C2 | O2 | H3 | 109.5° | 114.0° |
| C2 | C1 | O5 | 111.4° | 109.4° |
| C2 | C1 | O1 | 111.1° | 109.5° |
| C2 | C1 | H1 | 108.1° | 109.5° |
| C1 | C2 | H2 | 108.3° | 109.5° |
| O5 | C1 | O1 | 107.4° | 109.5° |
| O5 | C1 | H1 | 109.4° | 109.5° |
| C1 | O1 | C7 | 110.7° | 114.0° |
| O1 | C1 | H1 | 109.4° | 109.5° |
| O1 | C7 | C8 | 106.6° | 109.5° |
| O1 | C7 | H12 | 110.2° | 109.4° |
| O1 | C7 | H13 | 110.2° | 109.4° |
| C8 | C7 | H12 | 110.2° | 109.5° |
| C8 | C7 | H13 | 110.2° | 109.5° |
| C7 | C8 | H14 | 109.5° | 109.4° |
| C7 | C8 | H15 | 109.5° | 109.5° |
| C7 | C8 | H16 | 109.5° | 109.5° |
| H9 | C6 | H10 | 109.5° | 109.4° |
| H12 | C7 | H13 | 109.4° | 109.4° |
| H14 | C8 | H15 | 109.5° | 109.5° |
| H14 | C8 | H16 | 109.5° | 109.5° |
| H15 | C8 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C4 | C3 | O3 | 61.2° | 63.2° |
| O4 | C4 | C3 | C5 | 120.4° | 119.9° |
| O4 | C4 | C3 | H6 | 120.7° | 120.1° |
| O4 | C4 | C5 | H6 | 122.5° | 120.2° |
| O4 | C4 | C3 | C2 | 178.7° | 176.9° |
| O4 | C4 | C5 | C6 | 62.9° | 62.5° |
| O4 | C4 | C5 | O5 | 179.0° | 177.5° |
| O4 | C4 | C3 | H4 | 59.7° | 57.1° |
| O4 | C4 | C5 | H8 | 58.1° | 57.5° |
| O3 | C3 | C4 | C2 | 120.1° | 119.9° |
| O3 | C3 | C4 | H4 | 120.9° | 120.3° |
| O3 | C3 | C4 | C5 | 178.4° | 176.9° |
| O3 | C3 | C2 | H4 | 120.6° | 120.2° |
| O3 | C3 | C2 | O2 | 63.8° | 63.1° |
| O3 | C3 | C2 | C1 | 174.1° | 177.0° |
| O3 | C3 | C2 | H2 | 55.3° | 57.0° |
| O3 | C3 | C4 | H6 | 59.5° | 56.9° |
| C3 | C4 | C5 | H6 | 118.7° | 119.9° |
| C4 | C3 | C2 | H4 | 118.9° | 119.8° |
| C3 | C4 | C5 | C6 | 178.2° | 177.6° |
| C3 | C4 | C5 | O5 | 60.2° | 57.6° |
| C4 | C3 | C2 | O2 | 175.6° | 176.9° |
| C4 | C3 | C2 | C1 | 53.5° | 57.0° |
| C4 | C3 | C2 | H2 | 65.3° | 63.0° |
| C4 | C3 | O3 | H5 | 180.0° | 179.6° |
| C3 | C4 | O4 | H7 | 180.0° | 59.9° |
| C3 | C4 | C5 | H8 | 60.7° | 62.3° |
| C5 | C4 | C3 | C2 | 58.3° | 57.0° |
| C4 | C5 | C6 | O6 | 52.8° | 175.0° |
| C4 | C5 | C6 | O5 | 119.7° | 120.0° |
| C4 | C5 | C6 | H8 | 121.0° | 120.0° |
| C4 | C5 | O5 | H8 | 120.0° | 120.0° |
| C4 | C5 | O5 | C1 | 60.1° | 61.1° |
| C5 | C4 | C3 | H4 | 60.7° | 62.8° |
| C5 | C4 | O4 | H7 | 61.3° | 179.7° |
| C4 | C5 | C6 | H9 | 67.5° | 55.0° |
| C4 | C5 | C6 | H10 | 173.1° | 65.0° |
| C3 | C2 | O2 | C1 | 122.1° | 119.7° |
| C3 | C2 | O2 | H2 | 118.0° | 120.2° |
| C3 | C2 | C1 | H2 | 118.8° | 120.0° |
| C3 | C2 | C1 | O5 | 49.9° | 57.6° |
| C3 | C2 | C1 | O1 | 69.8° | 62.4° |
| C3 | C2 | C1 | H1 | 170.2° | 177.6° |
| C3 | C2 | O2 | H3 | 180.0° | 179.7° |
| C2 | C3 | O3 | H5 | 59.7° | 60.0° |
| C2 | C3 | C4 | H6 | 60.6° | 63.0° |
| O6 | C6 | C5 | H9 | 120.3° | 120.0° |
| O6 | C6 | C5 | H10 | 120.3° | 120.0° |
| O6 | C6 | C5 | O5 | 66.9° | 65.0° |
| O6 | C6 | C5 | H8 | 173.8° | 54.9° |
| O6 | C6 | H9 | H10 | 119.1° | 120.0° |
| C6 | C5 | O5 | H8 | 118.4° | 120.0° |
| C6 | C5 | O5 | C1 | 178.3° | 178.8° |
| C6 | C5 | C4 | H6 | 59.5° | 57.7° |
| C5 | C6 | H9 | H10 | 119.1° | 120.0° |
| C5 | C6 | O6 | H11 | 180.0° | 180.0° |
| C5 | O5 | C1 | C2 | 54.7° | 61.1° |
| C5 | O5 | C1 | O1 | 67.2° | 58.9° |
| C5 | O5 | C1 | H1 | 174.2° | 178.9° |
| O5 | C5 | C4 | H6 | 58.5° | 62.3° |
| O5 | C5 | C6 | H9 | 172.8° | 175.0° |
| O5 | C5 | C6 | H10 | 53.4° | 55.0° |
| O2 | C2 | C1 | H2 | 120.8° | 120.1° |
| O2 | C2 | C1 | O5 | 170.4° | 177.5° |
| O2 | C2 | C1 | O1 | 50.6° | 57.5° |
| O2 | C2 | C1 | H1 | 69.4° | 62.5° |
| O2 | C2 | C3 | H4 | 56.7° | 57.1° |
| C2 | C1 | O5 | O1 | 121.9° | 120.0° |
| C2 | C1 | O5 | H1 | 119.5° | 120.0° |
| C2 | C1 | O1 | H1 | 119.3° | 120.0° |
| C2 | C1 | O1 | C7 | 150.4° | 170.0° |
| C1 | C2 | O2 | H3 | 57.9° | 60.0° |
| C1 | C2 | C3 | H4 | 65.4° | 62.8° |
| O5 | C1 | O1 | H1 | 118.6° | 120.0° |
| O5 | C1 | O1 | C7 | 87.5° | 70.0° |
| O5 | C1 | C2 | H2 | 68.8° | 62.4° |
| C1 | O5 | C5 | H8 | 59.8° | 58.8° |
| C1 | O1 | C7 | C8 | 173.0° | 180.0° |
| O1 | C1 | C2 | H2 | 171.4° | 177.6° |
| C1 | O1 | C7 | H12 | 53.4° | 60.0° |
| C1 | O1 | C7 | H13 | 67.5° | 59.9° |
| O1 | C7 | C8 | H12 | 119.6° | 120.0° |
| O1 | C7 | C8 | H13 | 119.6° | 120.0° |
| C7 | O1 | C1 | H1 | 31.1° | 50.0° |
| O1 | C7 | H12 | H13 | 121.3° | 119.9° |
| O1 | C7 | C8 | H14 | 180.0° | 60.0° |
| O1 | C7 | C8 | H15 | 60.0° | 180.0° |
| O1 | C7 | C8 | H16 | 60.0° | 60.0° |
| C8 | C7 | H12 | H13 | 121.3° | 120.1° |
| C7 | C8 | H14 | H15 | 120.0° | 120.0° |
| C7 | C8 | H14 | H16 | 120.0° | 120.0° |
| C7 | C8 | H15 | H16 | 120.0° | 120.0° |
| H1 | C1 | C2 | H2 | 51.4° | 57.6° |
| H2 | C2 | O2 | H3 | 62.0° | 60.2° |
| H2 | C2 | C3 | H4 | 175.8° | 177.2° |
| H4 | C3 | O3 | H5 | 60.0° | 60.2° |
| H4 | C3 | C4 | H6 | 179.5° | 177.2° |
| H6 | C4 | O4 | H7 | 60.3° | 60.1° |
| H6 | C4 | C5 | H8 | 179.4° | 177.8° |
| H8 | C5 | C6 | H9 | 53.5° | 65.0° |
| H8 | C5 | C6 | H10 | 65.9° | 175.0° |
| H9 | C6 | O6 | H11 | 59.7° | 60.0° |
| H10 | C6 | O6 | H11 | 59.7° | 59.9° |
| H12 | C7 | C8 | H14 | 60.4° | 60.0° |
| H12 | C7 | C8 | H15 | 179.6° | 60.0° |
| H12 | C7 | C8 | H16 | 59.6° | 180.0° |
| H13 | C7 | C8 | H14 | 60.4° | 180.0° |
| H13 | C7 | C8 | H15 | 59.6° | 60.0° |
| H13 | C7 | C8 | H16 | 179.6° | 59.9° |
| H14 | C8 | H15 | H16 | 120.0° | 120.0° |
