ELE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3P | P | doub | 1.48Å | 1.51Å | |
| O2P | P | sing | 1.61Å | 1.51Å | |
| P | O6 | sing | 1.61Å | 1.61Å | |
| P | O1P | sing | 1.61Å | 1.51Å | |
| O6 | C6 | sing | 1.43Å | 1.43Å | |
| O11 | C1 | doub | 1.21Å | 1.24Å | |
| O12 | C1 | sing | 1.35Å | 1.25Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| C1 | C2 | sing | 1.49Å | 1.47Å | |
| O4 | C4 | sing | 1.43Å | 1.43Å | |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| C5 | O5 | sing | 1.43Å | 1.44Å | |
| C2 | C3 | sing | 1.51Å | 1.52Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| O12 | H3 | sing | 0.97Å | 0.95Å | |
| O1P | H6 | sing | 0.97Å | 0.95Å | |
| O2P | H7 | sing | 0.97Å | 0.95Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| C2 | O2 | doub | 1.21Å | 1.27Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3P | P | O2P | 110.7° | 109.5° |
| O3P | P | O6 | 108.6° | 109.5° |
| O3P | P | O1P | 111.5° | 109.4° |
| O2P | P | O6 | 108.4° | 109.5° |
| O2P | P | O1P | 110.0° | 109.5° |
| P | O2P | H7 | 109.5° | 114.0° |
| O6 | P | O1P | 107.6° | 109.5° |
| P | O6 | C6 | 119.3° | 123.0° |
| P | O1P | H6 | 109.5° | 114.1° |
| O6 | C6 | C5 | 107.9° | 109.5° |
| O6 | C6 | H62 | 109.9° | 109.4° |
| O6 | C6 | H61 | 109.9° | 109.5° |
| O11 | C1 | O12 | 120.7° | 120.0° |
| O11 | C1 | C2 | 118.2° | 120.0° |
| O12 | C1 | C2 | 121.1° | 120.0° |
| C1 | O12 | H3 | 109.5° | 117.0° |
| C6 | C5 | C4 | 112.6° | 109.5° |
| C6 | C5 | O5 | 109.6° | 109.5° |
| C6 | C5 | H5 | 108.7° | 109.4° |
| C5 | C6 | H62 | 109.8° | 109.5° |
| C5 | C6 | H61 | 109.9° | 109.5° |
| C1 | C2 | C3 | 123.0° | 120.0° |
| C1 | C2 | O2 | 116.7° | 120.0° |
| O4 | C4 | C5 | 109.5° | 109.5° |
| O4 | C4 | C3 | 109.6° | 109.5° |
| O4 | C4 | H4 | 110.2° | 109.5° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| C4 | C5 | O5 | 107.4° | 109.5° |
| C5 | C4 | C3 | 109.5° | 109.5° |
| C5 | C4 | H4 | 109.0° | 109.4° |
| C4 | C5 | H5 | 108.7° | 109.4° |
| O5 | C5 | H5 | 109.8° | 109.5° |
| C5 | O5 | HO5 | 109.5° | 114.0° |
| C2 | C3 | C4 | 108.2° | 109.5° |
| C2 | C3 | H32 | 109.8° | 109.5° |
| C2 | C3 | H31 | 109.8° | 109.5° |
| C3 | C2 | O2 | 120.3° | 120.0° |
| C3 | C4 | H4 | 109.0° | 109.5° |
| C4 | C3 | H32 | 109.8° | 109.5° |
| C4 | C3 | H31 | 109.8° | 109.5° |
| H62 | C6 | H61 | 109.5° | 109.4° |
| H32 | C3 | H31 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3P | P | O2P | O6 | 119.0° | 120.0° |
| O3P | P | O2P | O1P | 123.6° | 120.0° |
| O3P | P | O6 | O1P | 120.8° | 120.0° |
| O3P | P | O6 | C6 | 90.4° | 55.0° |
| O3P | P | O1P | H6 | 0.0° | 60.0° |
| O3P | P | O2P | H7 | 0.0° | 180.0° |
| O2P | P | O6 | O1P | 118.9° | 120.0° |
| O2P | P | O6 | C6 | 149.3° | 65.0° |
| O2P | P | O1P | H6 | 123.1° | 60.0° |
| P | O6 | C6 | C5 | 161.1° | 180.0° |
| P | O6 | C6 | H62 | 41.3° | 60.0° |
| P | O6 | C6 | H61 | 79.1° | 60.0° |
| O6 | P | O1P | H6 | 119.0° | 180.0° |
| O6 | P | O2P | H7 | 119.0° | 60.0° |
| O1P | P | O6 | C6 | 30.4° | 175.0° |
| O1P | P | O2P | H7 | 123.6° | 60.0° |
| O6 | C6 | C5 | H62 | 119.8° | 120.0° |
| O6 | C6 | C5 | H61 | 119.8° | 120.1° |
| O6 | C6 | C5 | C4 | 148.6° | 175.0° |
| O6 | C6 | C5 | O5 | 91.9° | 65.0° |
| O6 | C6 | C5 | H5 | 28.1° | 55.0° |
| O6 | C6 | H62 | H61 | 120.7° | 120.0° |
| O11 | C1 | O12 | C2 | 178.8° | 180.0° |
| O11 | C1 | C2 | C3 | 179.1° | 0.0° |
| O11 | C1 | O12 | H3 | 0.0° | 0.0° |
| O11 | C1 | C2 | O2 | 0.6° | 180.0° |
| O12 | C1 | C2 | C3 | 2.1° | 180.0° |
| O12 | C1 | C2 | O2 | 178.3° | 0.0° |
| C6 | C5 | C4 | O4 | 52.9° | 60.0° |
| C6 | C5 | C4 | O5 | 120.7° | 120.0° |
| C6 | C5 | C4 | H5 | 120.5° | 120.0° |
| C6 | C5 | O5 | H5 | 119.3° | 120.0° |
| C6 | C5 | C4 | C3 | 173.1° | 180.0° |
| C6 | C5 | C4 | H4 | 67.8° | 60.0° |
| C5 | C6 | H62 | H61 | 120.7° | 120.0° |
| C6 | C5 | O5 | HO5 | 180.0° | 60.0° |
| C1 | C2 | C3 | O2 | 179.6° | 180.0° |
| C1 | C2 | C3 | C4 | 80.1° | 180.0° |
| C1 | C2 | C3 | H32 | 160.1° | 59.9° |
| C1 | C2 | C3 | H31 | 39.7° | 60.0° |
| C2 | C1 | O12 | H3 | 178.8° | 180.0° |
| O4 | C4 | C5 | C3 | 120.2° | 120.0° |
| O4 | C4 | C5 | H4 | 120.7° | 120.0° |
| O4 | C4 | C5 | O5 | 173.6° | 180.0° |
| O4 | C4 | C3 | C2 | 10.3° | 65.0° |
| O4 | C4 | C3 | H4 | 120.7° | 120.0° |
| O4 | C4 | C5 | H5 | 67.6° | 60.0° |
| O4 | C4 | C3 | H32 | 109.6° | 55.0° |
| O4 | C4 | C3 | H31 | 130.1° | 175.0° |
| C4 | C5 | O5 | H5 | 118.1° | 120.0° |
| C5 | C4 | C3 | C2 | 109.9° | 175.0° |
| C5 | C4 | C3 | H4 | 119.2° | 119.9° |
| C4 | C5 | C6 | H62 | 91.6° | 55.0° |
| C4 | C5 | C6 | H61 | 28.9° | 65.0° |
| C5 | C4 | C3 | H32 | 130.3° | 65.0° |
| C5 | C4 | C3 | H31 | 9.9° | 55.0° |
| C5 | C4 | O4 | HO4 | 180.0° | 60.0° |
| C4 | C5 | O5 | HO5 | 57.3° | 60.0° |
| O5 | C5 | C4 | C3 | 66.2° | 60.0° |
| O5 | C5 | C4 | H4 | 52.9° | 60.0° |
| O5 | C5 | C6 | H62 | 27.9° | 175.0° |
| O5 | C5 | C6 | H61 | 148.3° | 55.1° |
| C2 | C3 | C4 | H32 | 119.8° | 120.0° |
| C2 | C3 | C4 | H31 | 119.8° | 120.0° |
| C2 | C3 | C4 | H4 | 130.9° | 55.0° |
| C2 | C3 | H32 | H31 | 120.6° | 120.0° |
| C3 | C4 | C5 | H5 | 52.6° | 60.0° |
| C4 | C3 | H32 | H31 | 120.5° | 120.0° |
| C3 | C4 | O4 | HO4 | 59.9° | 60.0° |
| C4 | C3 | C2 | O2 | 99.6° | 0.0° |
| H4 | C4 | C5 | H5 | 171.7° | NaN° |
| H4 | C4 | C3 | H32 | 11.1° | 175.0° |
| H4 | C4 | C3 | H31 | 109.3° | 65.0° |
| H4 | C4 | O4 | HO4 | 60.0° | 180.0° |
| H5 | C5 | C6 | H62 | 147.9° | 65.0° |
| H5 | C5 | C6 | H61 | 91.7° | 175.1° |
| H5 | C5 | O5 | HO5 | 60.8° | 180.0° |
| H32 | C3 | C2 | O2 | 20.2° | 120.0° |
| H31 | C3 | C2 | O2 | 140.6° | 120.0° |
