1JJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | P1 | doub | 1.48Å | 1.60Å | |
| O4 | P1 | sing | 1.61Å | 1.60Å | |
| P1 | O1 | sing | 1.61Å | 1.59Å | |
| P1 | C1 | sing | 1.82Å | 1.87Å | |
| O3 | C1 | sing | 1.43Å | 1.42Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| O1 | H7 | sing | 0.97Å | 0.95Å | |
| O3 | H8 | sing | 0.97Å | 0.95Å | |
| O4 | H9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | P1 | O4 | 110.1° | 109.5° |
| O2 | P1 | O1 | 109.4° | 109.5° |
| O2 | P1 | C1 | 108.4° | 109.5° |
| O4 | P1 | O1 | 108.7° | 109.5° |
| O4 | P1 | C1 | 109.4° | 109.5° |
| P1 | O4 | H9 | 109.5° | 114.0° |
| O1 | P1 | C1 | 110.8° | 109.5° |
| P1 | O1 | H7 | 109.5° | 114.0° |
| P1 | C1 | O3 | 106.9° | 109.5° |
| P1 | C1 | C2 | 113.8° | 109.5° |
| P1 | C1 | H1 | 106.1° | 109.4° |
| O3 | C1 | C2 | 108.7° | 109.5° |
| O3 | C1 | H1 | 111.5° | 109.5° |
| C1 | O3 | H8 | 109.5° | 114.0° |
| C1 | C2 | C3 | 113.0° | 109.5° |
| C2 | C1 | H1 | 109.8° | 109.5° |
| C1 | C2 | H2 | 108.6° | 109.5° |
| C1 | C2 | H3 | 108.6° | 109.5° |
| C3 | C2 | H2 | 108.6° | 109.4° |
| C3 | C2 | H3 | 108.6° | 109.5° |
| C2 | C3 | H4 | 109.5° | 109.4° |
| C2 | C3 | H5 | 109.5° | 109.5° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| H2 | C2 | H3 | 109.5° | 109.4° |
| H4 | C3 | H5 | 109.5° | 109.5° |
| H4 | C3 | H6 | 109.5° | 109.4° |
| H5 | C3 | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | P1 | O4 | O1 | 119.9° | 120.0° |
| O2 | P1 | O4 | C1 | 119.0° | 120.0° |
| O2 | P1 | O1 | C1 | 119.4° | 120.0° |
| O2 | P1 | C1 | O3 | 0.3° | 180.0° |
| O2 | P1 | C1 | C2 | 120.4° | 60.0° |
| O2 | P1 | C1 | H1 | 118.8° | 60.0° |
| O2 | P1 | O1 | H7 | 0.0° | 180.0° |
| O2 | P1 | O4 | H9 | 0.0° | 60.0° |
| O4 | P1 | O1 | C1 | 120.3° | 120.0° |
| O4 | P1 | C1 | O3 | 120.4° | 60.0° |
| O4 | P1 | C1 | C2 | 119.6° | 180.0° |
| O4 | P1 | C1 | H1 | 1.3° | 60.0° |
| O4 | P1 | O1 | H7 | 120.3° | 60.0° |
| O1 | P1 | C1 | O3 | 119.7° | 60.0° |
| O1 | P1 | C1 | C2 | 0.3° | 60.0° |
| O1 | P1 | C1 | H1 | 121.2° | 180.0° |
| O1 | P1 | O4 | H9 | 119.9° | 60.0° |
| P1 | C1 | O3 | C2 | 123.3° | 120.0° |
| P1 | C1 | O3 | H1 | 115.5° | 119.9° |
| P1 | C1 | C2 | H1 | 118.7° | 119.9° |
| P1 | C1 | C2 | C3 | 179.7° | 175.0° |
| P1 | C1 | C2 | H2 | 59.2° | 55.0° |
| P1 | C1 | C2 | H3 | 59.7° | 65.0° |
| C1 | P1 | O1 | H7 | 119.5° | 60.0° |
| P1 | C1 | O3 | H8 | 0.2° | 60.1° |
| C1 | P1 | O4 | H9 | 119.0° | 180.0° |
| O3 | C1 | C2 | H1 | 122.2° | 120.1° |
| O3 | C1 | C2 | C3 | 61.2° | 65.0° |
| O3 | C1 | C2 | H2 | 178.2° | 175.0° |
| O3 | C1 | C2 | H3 | 59.3° | 55.0° |
| C1 | C2 | C3 | H2 | 120.5° | 120.0° |
| C1 | C2 | C3 | H3 | 120.5° | 120.0° |
| C1 | C2 | H2 | H3 | 118.4° | 120.0° |
| C1 | C2 | C3 | H4 | 180.0° | 60.0° |
| C1 | C2 | C3 | H5 | 60.0° | 60.0° |
| C1 | C2 | C3 | H6 | 60.0° | 179.9° |
| C2 | C1 | O3 | H8 | 123.5° | 59.9° |
| C3 | C2 | C1 | H1 | 61.0° | 55.0° |
| C3 | C2 | H2 | H3 | 118.4° | 120.0° |
| C2 | C3 | H4 | H5 | 120.0° | 120.0° |
| C2 | C3 | H4 | H6 | 120.0° | 120.0° |
| C2 | C3 | H5 | H6 | 120.0° | 120.1° |
| H1 | C1 | C2 | H2 | 59.5° | 64.9° |
| H1 | C1 | C2 | H3 | 178.5° | 175.1° |
| H1 | C1 | O3 | H8 | 115.3° | 180.0° |
| H2 | C2 | C3 | H4 | 59.5° | 180.0° |
| H2 | C2 | C3 | H5 | 179.5° | 60.1° |
| H2 | C2 | C3 | H6 | 60.5° | 60.0° |
| H3 | C2 | C3 | H4 | 59.5° | 60.0° |
| H3 | C2 | C3 | H5 | 60.5° | 180.0° |
| H3 | C2 | C3 | H6 | 179.5° | 59.9° |
| H4 | C3 | H5 | H6 | 120.0° | 120.0° |
