JEM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O6 | C6 | sing | 1.43Å | 1.38Å | |
| O3 | C3 | sing | 1.43Å | 1.41Å | |
| C6 | C5 | sing | 1.53Å | 1.39Å | |
| C6 | C7 | sing | 1.53Å | 1.46Å | |
| C5 | O5 | sing | 1.43Å | 1.40Å | |
| C5 | C4 | sing | 1.53Å | 1.45Å | |
| C3 | C4 | sing | 1.53Å | 1.40Å | |
| C3 | C2 | sing | 1.53Å | 1.42Å | |
| O4 | C4 | sing | 1.43Å | 1.38Å | |
| O7 | C7 | sing | 1.43Å | 1.47Å | |
| O7 | P | sing | 1.61Å | 1.62Å | |
| O01 | C2 | sing | 1.43Å | 0.99Å | |
| C2 | C1 | sing | 1.51Å | 1.47Å | |
| O8 | P | sing | 1.61Å | 1.57Å | |
| P | O10 | doub | 1.48Å | 1.45Å | |
| P | O9 | sing | 1.61Å | 1.63Å | |
| C1 | O11 | doub | 1.21Å | 1.19Å | |
| C1 | O1 | sing | 1.34Å | 1.35Å | |
| O6 | H11 | sing | 0.97Å | 0.95Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H01 | sing | 1.09Å | 1.10Å | |
| O1 | H5 | sing | 0.97Å | 0.95Å | |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| O3 | H8 | sing | 0.97Å | 0.95Å | |
| O4 | H9 | sing | 0.97Å | 0.95Å | |
| O5 | H10 | sing | 0.97Å | 0.95Å | |
| O9 | H15 | sing | 0.97Å | 0.95Å | |
| O8 | H14 | sing | 0.97Å | 0.95Å | |
| O01 | H011 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O6 | C6 | C5 | 108.7° | 109.5° |
| O6 | C6 | C7 | 108.0° | 109.5° |
| C6 | O6 | H11 | 109.5° | 114.0° |
| O6 | C6 | H4 | 109.2° | 109.5° |
| O3 | C3 | C4 | 109.8° | 109.5° |
| O3 | C3 | C2 | 109.9° | 109.5° |
| O3 | C3 | H1 | 109.0° | 109.5° |
| C3 | O3 | H8 | 109.5° | 114.0° |
| C5 | C6 | C7 | 113.6° | 109.4° |
| C6 | C5 | O5 | 108.5° | 109.5° |
| C6 | C5 | C4 | 117.8° | 109.4° |
| C5 | C6 | H4 | 109.2° | 109.4° |
| C6 | C5 | H3 | 107.8° | 109.4° |
| C6 | C7 | O7 | 112.8° | 109.4° |
| C7 | C6 | H4 | 108.1° | 109.5° |
| C6 | C7 | H12 | 108.6° | 109.5° |
| C6 | C7 | H13 | 108.6° | 109.5° |
| O5 | C5 | C4 | 107.6° | 109.5° |
| O5 | C5 | H3 | 107.7° | 109.5° |
| C5 | O5 | H10 | 109.5° | 114.0° |
| C5 | C4 | C3 | 112.6° | 109.5° |
| C5 | C4 | O4 | 113.2° | 109.5° |
| C4 | C5 | H3 | 107.0° | 109.5° |
| C5 | C4 | H2 | 108.2° | 109.5° |
| C4 | C3 | C2 | 110.0° | 109.5° |
| C3 | C4 | O4 | 104.6° | 109.4° |
| C3 | C4 | H2 | 108.9° | 109.5° |
| C4 | C3 | H1 | 109.2° | 109.4° |
| C3 | C2 | O01 | 110.1° | 109.4° |
| C3 | C2 | C1 | 113.0° | 109.5° |
| C3 | C2 | H01 | 106.1° | 109.5° |
| C2 | C3 | H1 | 109.0° | 109.4° |
| O4 | C4 | H2 | 109.2° | 109.5° |
| C4 | O4 | H9 | 109.5° | 114.0° |
| C7 | O7 | P | 123.2° | 123.0° |
| O7 | C7 | H12 | 108.6° | 109.5° |
| O7 | C7 | H13 | 108.6° | 109.4° |
| O7 | P | O8 | 109.9° | 109.5° |
| O7 | P | O10 | 107.9° | 109.4° |
| O7 | P | O9 | 109.2° | 109.5° |
| O01 | C2 | C1 | 108.6° | 109.5° |
| O01 | C2 | H01 | 113.5° | 109.4° |
| C2 | O01 | H011 | 109.5° | 114.0° |
| C2 | C1 | O11 | 121.7° | 120.0° |
| C2 | C1 | O1 | 119.5° | 120.0° |
| C1 | C2 | H01 | 105.5° | 109.5° |
| O8 | P | O10 | 109.7° | 109.5° |
| O8 | P | O9 | 109.5° | 109.5° |
| P | O8 | H14 | 109.5° | 114.0° |
| O10 | P | O9 | 110.7° | 109.5° |
| P | O9 | H15 | 109.5° | 114.0° |
| O11 | C1 | O1 | 118.4° | 120.0° |
| C1 | O1 | H5 | 109.5° | 117.0° |
| H12 | C7 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | C6 | C5 | C7 | 120.2° | 120.0° |
| O6 | C6 | C5 | H4 | 119.0° | 120.0° |
| O6 | C6 | C7 | H4 | 118.0° | 120.1° |
| O6 | C6 | C5 | O5 | 66.1° | 180.0° |
| O6 | C6 | C5 | C4 | 171.3° | 60.0° |
| O6 | C6 | C7 | O7 | 72.1° | 65.0° |
| O6 | C6 | C5 | H3 | 50.2° | 60.0° |
| O6 | C6 | C7 | H12 | 167.4° | 175.0° |
| O6 | C6 | C7 | H13 | 48.3° | 54.9° |
| O3 | C3 | C4 | C5 | 65.0° | 55.0° |
| O3 | C3 | C4 | C2 | 121.0° | 120.1° |
| O3 | C3 | C4 | H1 | 119.4° | 120.0° |
| O3 | C3 | C2 | H1 | 119.3° | 120.0° |
| O3 | C3 | C4 | O4 | 58.3° | 65.1° |
| O3 | C3 | C2 | O01 | 24.4° | 65.0° |
| O3 | C3 | C2 | C1 | 146.0° | 55.0° |
| O3 | C3 | C4 | H2 | 175.0° | 175.0° |
| O3 | C3 | C2 | H01 | 98.9° | 175.0° |
| C5 | C6 | C7 | H4 | 121.3° | 120.0° |
| C6 | C5 | O5 | C4 | 128.5° | 120.0° |
| C6 | C5 | O5 | H3 | 116.4° | 120.0° |
| C6 | C5 | C4 | H3 | 121.5° | 120.0° |
| C6 | C5 | C4 | C3 | 161.7° | 180.0° |
| C6 | C5 | C4 | O4 | 43.3° | 60.0° |
| C5 | C6 | C7 | O7 | 167.2° | 175.0° |
| C5 | C6 | O6 | H11 | 180.0° | 60.0° |
| C5 | C6 | C7 | H12 | 46.7° | 55.0° |
| C5 | C6 | C7 | H13 | 72.3° | 65.1° |
| C6 | C5 | C4 | H2 | 77.9° | 60.0° |
| C6 | C5 | O5 | H10 | 180.0° | 60.0° |
| C7 | C6 | C5 | O5 | 54.1° | 60.0° |
| C7 | C6 | C5 | C4 | 68.4° | 180.0° |
| C6 | C7 | O7 | H12 | 120.5° | 120.0° |
| C6 | C7 | O7 | H13 | 120.5° | 120.0° |
| C6 | C7 | O7 | P | 158.5° | 180.0° |
| C7 | C6 | O6 | H11 | 56.3° | 59.9° |
| C7 | C6 | C5 | H3 | 170.5° | 60.0° |
| C6 | C7 | H12 | H13 | 118.5° | 120.0° |
| O5 | C5 | C4 | H3 | 115.5° | 120.1° |
| O5 | C5 | C4 | C3 | 75.3° | 60.0° |
| O5 | C5 | C4 | O4 | 166.3° | 180.0° |
| O5 | C5 | C6 | H4 | 174.8° | 60.0° |
| O5 | C5 | C4 | H2 | 45.1° | 59.9° |
| C5 | C4 | C3 | O4 | 123.3° | 120.0° |
| C5 | C4 | C3 | H2 | 120.0° | 120.0° |
| C5 | C4 | C3 | C2 | 174.0° | 175.1° |
| C5 | C4 | O4 | H2 | 120.6° | 120.0° |
| C4 | C5 | C6 | H4 | 52.3° | 60.0° |
| C5 | C4 | C3 | H1 | 54.5° | 65.0° |
| C5 | C4 | O4 | H9 | 180.0° | 60.0° |
| C4 | C5 | O5 | H10 | 51.5° | 59.9° |
| C4 | C3 | C2 | H1 | 119.7° | 119.9° |
| C3 | C4 | O4 | H2 | 116.5° | 120.0° |
| C4 | C3 | C2 | O01 | 145.4° | 55.0° |
| C4 | C3 | C2 | C1 | 93.0° | 175.0° |
| C3 | C4 | C5 | H3 | 40.2° | 60.0° |
| C4 | C3 | C2 | H01 | 22.1° | 64.9° |
| C4 | C3 | O3 | H8 | 180.0° | 60.1° |
| C3 | C4 | O4 | H9 | 57.1° | 60.0° |
| C2 | C3 | C4 | O4 | 62.7° | 55.0° |
| C3 | C2 | O01 | C1 | 124.2° | 120.0° |
| C3 | C2 | O01 | H01 | 118.8° | 120.0° |
| C3 | C2 | C1 | H01 | 115.5° | 120.0° |
| C3 | C2 | C1 | O11 | 7.8° | 114.9° |
| C3 | C2 | C1 | O1 | 179.8° | 65.0° |
| C2 | C3 | C4 | H2 | 54.0° | 65.0° |
| C2 | C3 | O3 | H8 | 58.9° | 60.0° |
| C3 | C2 | O01 | H011 | 97.8° | 60.0° |
| O4 | C4 | C5 | H3 | 78.2° | 60.0° |
| O4 | C4 | C3 | H1 | 177.8° | 175.0° |
| C7 | O7 | P | O8 | 178.7° | 174.9° |
| C7 | O7 | P | O10 | 61.8° | 55.0° |
| C7 | O7 | P | O9 | 58.6° | 65.0° |
| O7 | C7 | C6 | H4 | 45.9° | 55.1° |
| O7 | C7 | H12 | H13 | 118.4° | 120.0° |
| O7 | P | O8 | O10 | 118.4° | 119.9° |
| O7 | P | O8 | O9 | 119.9° | 120.0° |
| O7 | P | O10 | O9 | 119.5° | 120.0° |
| P | O7 | C7 | H12 | 38.0° | 60.0° |
| P | O7 | C7 | H13 | 81.0° | 60.0° |
| O7 | P | O9 | H15 | 118.6° | 60.1° |
| O7 | P | O8 | H14 | 118.4° | 179.9° |
| O01 | C2 | C1 | H01 | 122.0° | 120.0° |
| O01 | C2 | C1 | O11 | 114.7° | 5.0° |
| O01 | C2 | C1 | O1 | 57.7° | 175.0° |
| O01 | C2 | C3 | H1 | 94.9° | 174.9° |
| C2 | C1 | O11 | O1 | 172.5° | 180.0° |
| C2 | C1 | O1 | H5 | 172.6° | 180.0° |
| C1 | C2 | C3 | H1 | 26.7° | 65.0° |
| C1 | C2 | O01 | H011 | 26.4° | 60.0° |
| O8 | P | O10 | O9 | 120.9° | 120.1° |
| O8 | P | O9 | H15 | 121.0° | 60.0° |
| O10 | P | O9 | H15 | 0.0° | 180.0° |
| O10 | P | O8 | H14 | 0.0° | 60.1° |
| O9 | P | O8 | H14 | 121.7° | 59.9° |
| O11 | C1 | C2 | H01 | 123.3° | 125.0° |
| O11 | C1 | O1 | H5 | 0.0° | 0.0° |
| O1 | C1 | C2 | H01 | 64.3° | 55.0° |
| H11 | O6 | C6 | H4 | 61.0° | 180.0° |
| H4 | C6 | C5 | H3 | 68.8° | 180.0° |
| H4 | C6 | C7 | H12 | 74.6° | 65.0° |
| H4 | C6 | C7 | H13 | 166.4° | 175.0° |
| H3 | C5 | C4 | H2 | 160.6° | 180.0° |
| H3 | C5 | O5 | H10 | 63.6° | 180.0° |
| H2 | C4 | C3 | H1 | 65.6° | 55.0° |
| H2 | C4 | O4 | H9 | 59.4° | 180.0° |
| H01 | C2 | C3 | H1 | 141.8° | 55.0° |
| H01 | C2 | O01 | H011 | 143.4° | 180.0° |
| H1 | C3 | O3 | H8 | 60.4° | 180.0° |
