X3X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O5 | C5 | sing | 1.43Å | 1.44Å | |
| O2 | C2 | sing | 1.43Å | 1.40Å | |
| C6 | C5 | sing | 1.53Å | 1.51Å | |
| C6 | O6 | sing | 1.43Å | 1.45Å | |
| OAA | PAO | doub | 1.48Å | 1.45Å | |
| C5 | C4 | sing | 1.53Å | 1.54Å | |
| O1 | PAO | sing | 1.61Å | 1.61Å | |
| O1 | C1 | sing | 1.43Å | 1.46Å | |
| C2 | C1 | sing | 1.53Å | 1.50Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| PAO | O6 | sing | 1.61Å | 1.54Å | |
| PAO | OAF | sing | 1.61Å | 1.50Å | |
| C3 | O3 | sing | 1.43Å | 1.43Å | |
| C4 | O4 | sing | 1.43Å | 1.44Å | |
| O3 | H1 | sing | 0.97Å | 0.95Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| O2 | H5 | sing | 0.97Å | 0.95Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| OAF | H8 | sing | 0.97Å | 0.95Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| O5 | H12 | sing | 0.97Å | 0.95Å | |
| C4 | H13 | sing | 1.09Å | 1.10Å | |
| C4 | H14 | sing | 1.09Å | 1.10Å | |
| O4 | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O5 | C5 | C6 | 107.9° | 109.4° |
| O5 | C5 | C4 | 112.9° | 109.5° |
| O5 | C5 | H11 | 107.4° | 109.4° |
| C5 | O5 | H12 | 109.5° | 114.0° |
| O2 | C2 | C1 | 110.0° | 109.5° |
| O2 | C2 | C3 | 112.4° | 109.4° |
| O2 | C2 | H4 | 109.3° | 109.5° |
| C2 | O2 | H5 | 109.5° | 114.0° |
| C5 | C6 | O6 | 111.4° | 109.4° |
| C6 | C5 | C4 | 115.4° | 109.5° |
| C5 | C6 | H9 | 109.0° | 109.5° |
| C5 | C6 | H10 | 109.0° | 109.4° |
| C6 | C5 | H11 | 106.5° | 109.5° |
| C6 | O6 | PAO | 118.5° | 123.0° |
| O6 | C6 | H9 | 109.0° | 109.5° |
| O6 | C6 | H10 | 109.0° | 109.4° |
| OAA | PAO | O1 | 104.7° | 109.5° |
| OAA | PAO | O6 | 111.7° | 109.5° |
| OAA | PAO | OAF | 117.1° | 109.4° |
| C5 | C4 | O4 | 115.7° | 109.4° |
| C4 | C5 | H11 | 106.2° | 109.5° |
| C5 | C4 | H13 | 107.9° | 109.5° |
| C5 | C4 | H14 | 107.9° | 109.4° |
| PAO | O1 | C1 | 116.6° | 123.0° |
| O1 | PAO | O6 | 105.5° | 109.5° |
| O1 | PAO | OAF | 110.7° | 109.5° |
| O1 | C1 | C2 | 110.8° | 109.4° |
| O1 | C1 | H6 | 109.1° | 109.5° |
| O1 | C1 | H7 | 109.1° | 109.5° |
| C1 | C2 | C3 | 109.4° | 109.5° |
| C1 | C2 | H4 | 108.0° | 109.5° |
| C2 | C1 | H6 | 109.2° | 109.4° |
| C2 | C1 | H7 | 109.1° | 109.5° |
| C2 | C3 | O3 | 114.3° | 109.5° |
| C2 | C3 | H2 | 108.3° | 109.4° |
| C2 | C3 | H3 | 108.2° | 109.5° |
| C3 | C2 | H4 | 107.5° | 109.5° |
| O6 | PAO | OAF | 106.7° | 109.5° |
| PAO | OAF | H8 | 109.5° | 114.0° |
| C3 | O3 | H1 | 109.5° | 114.0° |
| O3 | C3 | H2 | 108.2° | 109.4° |
| O3 | C3 | H3 | 108.3° | 109.5° |
| O4 | C4 | H13 | 107.9° | 109.5° |
| O4 | C4 | H14 | 107.9° | 109.5° |
| C4 | O4 | H15 | 109.5° | 113.9° |
| H2 | C3 | H3 | 109.5° | 109.5° |
| H6 | C1 | H7 | 109.5° | 109.5° |
| H9 | C6 | H10 | 109.5° | 109.5° |
| H13 | C4 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5 | C5 | C6 | C4 | 127.3° | 120.0° |
| O5 | C5 | C6 | H11 | 115.1° | 120.0° |
| O5 | C5 | C6 | O6 | 167.2° | 65.0° |
| O5 | C5 | C4 | H11 | 117.5° | 120.0° |
| O5 | C5 | C4 | O4 | 52.9° | 65.0° |
| O5 | C5 | C6 | H9 | 46.9° | 55.0° |
| O5 | C5 | C6 | H10 | 72.6° | 175.0° |
| O5 | C5 | C4 | H13 | 68.0° | 55.0° |
| O5 | C5 | C4 | H14 | 173.8° | 175.0° |
| O2 | C2 | C1 | O1 | 69.9° | 65.0° |
| O2 | C2 | C1 | C3 | 123.9° | 119.9° |
| O2 | C2 | C1 | H4 | 119.3° | 120.0° |
| O2 | C2 | C3 | H4 | 120.4° | 120.0° |
| O2 | C2 | C3 | O3 | 46.8° | 65.0° |
| O2 | C2 | C3 | H2 | 167.5° | 175.0° |
| O2 | C2 | C3 | H3 | 73.9° | 55.0° |
| O2 | C2 | C1 | H6 | 50.3° | 175.0° |
| O2 | C2 | C1 | H7 | 169.9° | 55.0° |
| C5 | C6 | O6 | H9 | 120.3° | 120.0° |
| C5 | C6 | O6 | H10 | 120.3° | 119.9° |
| C6 | C5 | C4 | H11 | 117.8° | 120.1° |
| C5 | C6 | O6 | PAO | 152.5° | 180.0° |
| C6 | C5 | C4 | O4 | 177.7° | 175.0° |
| C5 | C6 | H9 | H10 | 119.1° | 120.0° |
| C6 | C5 | O5 | H12 | 180.0° | 60.0° |
| C6 | C5 | C4 | H13 | 56.8° | 64.9° |
| C6 | C5 | C4 | H14 | 61.4° | 55.1° |
| C6 | O6 | PAO | OAA | 51.6° | 55.0° |
| O6 | C6 | C5 | C4 | 39.9° | 175.0° |
| C6 | O6 | PAO | O1 | 61.6° | 175.0° |
| C6 | O6 | PAO | OAF | 179.3° | 65.0° |
| O6 | C6 | H9 | H10 | 119.1° | 120.0° |
| O6 | C6 | C5 | H11 | 77.8° | 54.9° |
| OAA | PAO | O1 | O6 | 118.0° | 120.0° |
| OAA | PAO | O1 | OAF | 127.0° | 120.0° |
| OAA | PAO | O1 | C1 | 159.0° | 55.0° |
| OAA | PAO | O6 | OAF | 129.1° | 120.0° |
| OAA | PAO | OAF | H8 | 0.0° | 180.0° |
| C5 | C4 | O4 | H13 | 120.9° | 120.0° |
| C5 | C4 | O4 | H14 | 120.9° | 119.9° |
| C4 | C5 | C6 | H9 | 80.4° | 65.0° |
| C4 | C5 | C6 | H10 | 160.1° | 55.1° |
| C4 | C5 | O5 | H12 | 51.2° | 60.0° |
| C5 | C4 | H13 | H14 | 117.2° | 120.0° |
| C5 | C4 | O4 | H15 | 180.0° | 180.0° |
| PAO | O1 | C1 | C2 | 148.9° | 180.0° |
| O1 | PAO | O6 | OAF | 117.7° | 120.0° |
| PAO | O1 | C1 | H6 | 90.9° | 60.0° |
| PAO | O1 | C1 | H7 | 28.7° | 60.0° |
| O1 | PAO | OAF | H8 | 119.8° | 60.0° |
| O1 | C1 | C2 | H6 | 120.2° | 120.0° |
| O1 | C1 | C2 | H7 | 120.2° | 120.0° |
| O1 | C1 | C2 | C3 | 166.2° | 175.0° |
| C1 | O1 | PAO | O6 | 83.1° | 175.0° |
| C1 | O1 | PAO | OAF | 32.0° | 65.0° |
| O1 | C1 | C2 | H4 | 49.4° | 55.0° |
| O1 | C1 | H6 | H7 | 119.4° | 120.0° |
| C1 | C2 | C3 | H4 | 117.1° | 120.0° |
| C1 | C2 | C3 | O3 | 75.7° | 175.0° |
| C1 | C2 | C3 | H2 | 45.0° | 55.1° |
| C1 | C2 | C3 | H3 | 163.5° | 64.9° |
| C1 | C2 | O2 | H5 | 180.0° | 59.9° |
| C2 | C1 | H6 | H7 | 119.4° | 120.0° |
| C2 | C3 | O3 | H2 | 120.7° | 119.9° |
| C2 | C3 | O3 | H3 | 120.7° | 120.1° |
| C2 | C3 | O3 | H1 | 180.0° | 180.0° |
| C2 | C3 | H2 | H3 | 117.8° | 120.0° |
| C3 | C2 | O2 | H5 | 57.8° | 60.1° |
| C3 | C2 | C1 | H6 | 73.6° | 55.1° |
| C3 | C2 | C1 | H7 | 46.0° | 64.9° |
| O6 | PAO | OAF | H8 | 125.9° | 60.0° |
| PAO | O6 | C6 | H9 | 87.2° | 60.0° |
| PAO | O6 | C6 | H10 | 32.2° | 60.0° |
| O3 | C3 | H2 | H3 | 117.8° | 120.0° |
| O3 | C3 | C2 | H4 | 167.2° | 55.0° |
| O4 | C4 | C5 | H11 | 64.5° | 54.9° |
| O4 | C4 | H13 | H14 | 117.2° | 120.0° |
| H1 | O3 | C3 | H2 | 59.3° | 60.0° |
| H1 | O3 | C3 | H3 | 59.3° | 60.0° |
| H2 | C3 | C2 | H4 | 72.1° | 65.0° |
| H3 | C3 | C2 | H4 | 46.5° | 175.0° |
| H4 | C2 | O2 | H5 | 61.5° | 179.9° |
| H4 | C2 | C1 | H6 | 169.6° | 65.0° |
| H4 | C2 | C1 | H7 | 70.8° | 175.0° |
| H9 | C6 | C5 | H11 | 161.9° | 175.0° |
| H10 | C6 | C5 | H11 | 42.5° | 65.0° |
| H11 | C5 | O5 | H12 | 65.6° | 180.0° |
| H11 | C5 | C4 | H13 | 174.5° | 175.0° |
| H11 | C5 | C4 | H14 | 56.4° | 65.0° |
| H13 | C4 | O4 | H15 | 59.1° | 60.0° |
| H14 | C4 | O4 | H15 | 59.1° | 60.1° |
