2DE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.43Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| O1 | PA | sing | 1.61Å | 1.61Å | |
| C2 | C3 | doub | 1.31Å | 1.33Å | |
| C3 | C5 | sing | 1.51Å | 1.51Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | doub | 1.31Å | 1.34Å | |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C8 | C10 | sing | 1.51Å | 1.50Å | |
| C9 | C11 | sing | 1.53Å | 1.52Å | |
| PA | O1A | doub | 1.48Å | 1.51Å | |
| PA | O2A | sing | 1.61Å | 1.52Å | |
| PA | O3A | sing | 1.61Å | 1.61Å | |
| PB | O1B | doub | 1.48Å | 1.51Å | |
| PB | O2B | sing | 1.61Å | 1.51Å | |
| PB | O3A | sing | 1.61Å | 1.61Å | |
| PB | O3B | sing | 1.61Å | 1.51Å | |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| C12 | C13 | doub | 1.31Å | 1.34Å | |
| C13 | C14 | sing | 1.51Å | 1.50Å | |
| C13 | C15 | sing | 1.51Å | 1.50Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C10 | H10B | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C14 | H14B | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C15 | H15B | sing | 1.09Å | 1.10Å | |
| O2A | HO2A | sing | 0.97Å | 0.95Å | |
| O2B | HO2B | sing | 0.97Å | 0.95Å | |
| O3B | HO3B | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 111.6° | 109.4° |
| C1 | O1 | PA | 119.7° | 123.0° |
| O1 | C1 | H1 | 108.8° | 109.4° |
| O1 | C1 | H1A | 108.7° | 109.5° |
| C1 | C2 | C3 | 120.8° | 120.0° |
| C2 | C1 | H1 | 108.8° | 109.5° |
| C2 | C1 | H1A | 108.8° | 109.5° |
| C1 | C2 | H2 | 119.6° | 120.0° |
| O1 | PA | O1A | 108.8° | 109.4° |
| O1 | PA | O2A | 107.7° | 109.5° |
| O1 | PA | O3A | 102.0° | 109.5° |
| C2 | C3 | C5 | 121.0° | 120.0° |
| C3 | C2 | H2 | 119.6° | 120.0° |
| C2 | C3 | H3 | 119.5° | 120.0° |
| C3 | C5 | C6 | 111.2° | 109.5° |
| C5 | C3 | H3 | 119.5° | 120.0° |
| C3 | C5 | H5 | 108.9° | 109.5° |
| C3 | C5 | H5A | 108.9° | 109.5° |
| C5 | C6 | C7 | 109.5° | 109.5° |
| C6 | C5 | H5 | 108.9° | 109.4° |
| C6 | C5 | H5A | 108.9° | 109.4° |
| C5 | C6 | H6 | 109.4° | 109.5° |
| C5 | C6 | H6A | 109.4° | 109.4° |
| C6 | C7 | C8 | 121.6° | 120.0° |
| C7 | C6 | H6 | 109.5° | 109.5° |
| C7 | C6 | H6A | 109.5° | 109.5° |
| C6 | C7 | H7 | 119.2° | 120.0° |
| C7 | C8 | C9 | 119.8° | 120.1° |
| C7 | C8 | C10 | 120.4° | 120.0° |
| C8 | C7 | H7 | 119.2° | 120.0° |
| C9 | C8 | C10 | 119.8° | 120.0° |
| C8 | C9 | C11 | 109.6° | 109.5° |
| C8 | C9 | H9 | 109.4° | 109.5° |
| C8 | C9 | H9A | 109.4° | 109.5° |
| C8 | C10 | H10 | 109.5° | 109.4° |
| C8 | C10 | H10A | 109.5° | 109.5° |
| C8 | C10 | H10B | 109.5° | 109.4° |
| C9 | C11 | C12 | 108.1° | 109.4° |
| C11 | C9 | H9 | 109.4° | 109.5° |
| C11 | C9 | H9A | 109.4° | 109.4° |
| C9 | C11 | H11 | 109.9° | 109.5° |
| C9 | C11 | H11A | 109.9° | 109.4° |
| O1A | PA | O2A | 119.9° | 109.5° |
| O1A | PA | O3A | 107.6° | 109.5° |
| O2A | PA | O3A | 109.3° | 109.5° |
| PA | O2A | HO2A | 109.5° | 114.0° |
| PA | O3A | PB | 121.4° | 134.0° |
| O1B | PB | O2B | 114.9° | 109.5° |
| O1B | PB | O3A | 105.3° | 109.4° |
| O1B | PB | O3B | 114.0° | 109.5° |
| O2B | PB | O3A | 102.8° | 109.5° |
| O2B | PB | O3B | 114.4° | 109.5° |
| PB | O2B | HO2B | 109.5° | 113.9° |
| O3A | PB | O3B | 103.6° | 109.5° |
| PB | O3B | HO3B | 109.5° | 114.0° |
| C11 | C12 | C13 | 120.9° | 120.0° |
| C12 | C11 | H11 | 109.9° | 109.5° |
| C12 | C11 | H11A | 109.9° | 109.4° |
| C11 | C12 | H12 | 119.6° | 120.1° |
| C12 | C13 | C14 | 119.5° | 120.0° |
| C12 | C13 | C15 | 120.0° | 120.0° |
| C13 | C12 | H12 | 119.6° | 120.0° |
| C14 | C13 | C15 | 120.5° | 120.0° |
| C13 | C14 | H14 | 109.5° | 109.4° |
| C13 | C14 | H14A | 109.5° | 109.5° |
| C13 | C14 | H14B | 109.5° | 109.4° |
| C13 | C15 | H15 | 109.5° | 109.4° |
| C13 | C15 | H15A | 109.5° | 109.5° |
| C13 | C15 | H15B | 109.5° | 109.4° |
| H1 | C1 | H1A | 110.2° | 109.5° |
| H5 | C5 | H5A | 110.0° | 109.5° |
| H6 | C6 | H6A | 109.5° | 109.4° |
| H9 | C9 | H9A | 109.5° | 109.5° |
| H10 | C10 | H10A | 109.5° | 109.5° |
| H10 | C10 | H10B | 109.4° | 109.5° |
| H10A | C10 | H10B | 109.5° | 109.5° |
| H11 | C11 | H11A | 109.0° | 109.6° |
| H14 | C14 | H14A | 109.5° | 109.5° |
| H14 | C14 | H14B | 109.4° | 109.6° |
| H14A | C14 | H14B | 109.5° | 109.5° |
| H15 | C15 | H15A | 109.5° | 109.5° |
| H15 | C15 | H15B | 109.5° | 109.5° |
| H15A | C15 | H15B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | H1 | 120.0° | 119.9° |
| O1 | C1 | C2 | H1A | 120.0° | 120.1° |
| O1 | C1 | C2 | C3 | 74.6° | 135.0° |
| C1 | O1 | PA | O1A | 160.0° | 55.1° |
| C1 | O1 | PA | O2A | 68.6° | 64.9° |
| C1 | O1 | PA | O3A | 46.5° | 175.0° |
| O1 | C1 | H1 | H1A | 119.1° | 120.0° |
| O1 | C1 | C2 | H2 | 105.4° | 45.1° |
| C2 | C1 | O1 | PA | 129.1° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C5 | 179.5° | 180.0° |
| C2 | C1 | H1 | H1A | 119.2° | 120.0° |
| C1 | C2 | C3 | H3 | 0.6° | 0.1° |
| O1 | PA | O1A | O2A | 124.5° | 120.0° |
| O1 | PA | O1A | O3A | 109.8° | 120.0° |
| O1 | PA | O2A | O3A | 110.0° | 120.0° |
| O1 | PA | O3A | PB | 104.4° | 160.0° |
| PA | O1 | C1 | H1 | 9.1° | 60.1° |
| PA | O1 | C1 | H1A | 110.9° | 59.9° |
| O1 | PA | O2A | HO2A | 107.5° | 60.1° |
| C2 | C3 | C5 | H3 | 180.0° | 179.9° |
| C2 | C3 | C5 | C6 | 59.7° | 125.0° |
| C3 | C2 | C1 | H1 | 165.4° | 15.1° |
| C3 | C2 | C1 | H1A | 45.4° | 104.9° |
| C2 | C3 | C5 | H5 | 60.3° | 115.1° |
| C2 | C3 | C5 | H5A | 179.7° | 5.0° |
| C3 | C5 | C6 | H5 | 120.0° | 120.0° |
| C3 | C5 | C6 | H5A | 120.0° | 120.0° |
| C3 | C5 | C6 | C7 | 148.7° | 180.0° |
| C5 | C3 | C2 | H2 | 0.5° | 0.1° |
| C3 | C5 | H5 | H5A | 119.3° | 120.0° |
| C3 | C5 | C6 | H6 | 28.7° | 60.0° |
| C3 | C5 | C6 | H6A | 91.2° | 60.0° |
| C5 | C6 | C7 | H6 | 120.0° | 120.0° |
| C5 | C6 | C7 | H6A | 120.0° | 120.0° |
| C5 | C6 | C7 | C8 | 135.1° | 121.5° |
| C6 | C5 | C3 | H3 | 120.3° | 55.0° |
| C6 | C5 | H5 | H5A | 119.3° | 120.0° |
| C5 | C6 | H6 | H6A | 119.9° | 120.0° |
| C5 | C6 | C7 | H7 | 44.9° | 58.5° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 179.7° | 174.1° |
| C6 | C7 | C8 | C10 | 0.3° | 5.9° |
| C7 | C6 | C5 | H5 | 91.2° | 60.0° |
| C7 | C6 | C5 | H5A | 28.7° | 60.0° |
| C7 | C6 | H6 | H6A | 120.0° | 120.0° |
| C7 | C8 | C9 | C10 | 180.0° | 179.9° |
| C7 | C8 | C9 | C11 | 129.2° | 94.9° |
| C8 | C7 | C6 | H6 | 104.9° | 1.5° |
| C8 | C7 | C6 | H6A | 15.1° | 118.4° |
| C7 | C8 | C9 | H9 | 9.2° | 145.1° |
| C7 | C8 | C9 | H9A | 110.8° | 25.0° |
| C7 | C8 | C10 | H10 | 180.0° | 84.8° |
| C7 | C8 | C10 | H10A | 60.0° | 155.2° |
| C7 | C8 | C10 | H10B | 60.0° | 35.2° |
| C8 | C9 | C11 | H9 | 120.0° | 120.0° |
| C8 | C9 | C11 | H9A | 120.0° | 120.0° |
| C8 | C9 | C11 | C12 | 86.3° | 180.0° |
| C9 | C8 | C7 | H7 | 0.3° | 5.8° |
| C8 | C9 | H9 | H9A | 119.9° | 120.0° |
| C9 | C8 | C10 | H10 | 0.0° | 95.3° |
| C9 | C8 | C10 | H10A | 120.0° | 24.8° |
| C9 | C8 | C10 | H10B | 120.0° | 144.8° |
| C8 | C9 | C11 | H11 | 153.7° | 60.0° |
| C8 | C9 | C11 | H11A | 33.8° | 60.1° |
| C10 | C8 | C9 | C11 | 50.8° | 85.0° |
| C10 | C8 | C7 | H7 | 179.7° | 174.1° |
| C10 | C8 | C9 | H9 | 170.8° | 35.0° |
| C10 | C8 | C9 | H9A | 69.2° | 155.1° |
| C8 | C10 | H10 | H10A | 120.0° | 120.0° |
| C8 | C10 | H10 | H10B | 120.0° | 119.9° |
| C8 | C10 | H10A | H10B | 120.0° | 120.0° |
| C9 | C11 | C12 | H11 | 120.0° | 120.0° |
| C9 | C11 | C12 | H11A | 120.0° | 119.9° |
| C9 | C11 | C12 | C13 | 159.2° | 125.1° |
| C11 | C9 | H9 | H9A | 120.0° | 119.9° |
| C9 | C11 | H11 | H11A | 120.5° | 120.0° |
| C9 | C11 | C12 | H12 | 20.8° | 55.0° |
| O1A | PA | O2A | O3A | 124.9° | 120.0° |
| O1A | PA | O3A | PB | 141.2° | 40.1° |
| O1A | PA | O2A | HO2A | 127.5° | 180.0° |
| O2A | PA | O3A | PB | 9.4° | 80.0° |
| PA | O3A | PB | O1B | 12.2° | 45.1° |
| PA | O3A | PB | O2B | 108.5° | 165.0° |
| PA | O3A | PB | O3B | 132.1° | 74.9° |
| O3A | PA | O2A | HO2A | 2.6° | 60.0° |
| O1B | PB | O2B | O3A | 113.8° | 119.9° |
| O1B | PB | O2B | O3B | 134.6° | 120.0° |
| O1B | PB | O3A | O3B | 120.0° | 120.0° |
| O1B | PB | O2B | HO2B | 0.0° | 60.1° |
| O1B | PB | O3B | HO3B | 0.0° | 180.0° |
| O2B | PB | O3A | O3B | 119.4° | 120.1° |
| O2B | PB | O3B | HO3B | 135.1° | 60.0° |
| O3A | PB | O2B | HO2B | 113.8° | 180.0° |
| O3A | PB | O3B | HO3B | 113.8° | 60.0° |
| O3B | PB | O2B | HO2B | 134.7° | 60.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 180.0° | 0.0° |
| C11 | C12 | C13 | C15 | 0.1° | 180.0° |
| C12 | C11 | C9 | H9 | 33.7° | 60.0° |
| C12 | C11 | C9 | H9A | 153.8° | 60.0° |
| C12 | C11 | H11 | H11A | 120.6° | 120.0° |
| C12 | C13 | C14 | C15 | 179.9° | 180.0° |
| C13 | C12 | C11 | H11 | 39.2° | 5.1° |
| C13 | C12 | C11 | H11A | 80.8° | 115.0° |
| C12 | C13 | C14 | H14 | 180.0° | 60.0° |
| C12 | C13 | C14 | H14A | 60.0° | 180.0° |
| C12 | C13 | C14 | H14B | 60.0° | 60.0° |
| C12 | C13 | C15 | H15 | 180.0° | 89.9° |
| C12 | C13 | C15 | H15A | 60.0° | 150.0° |
| C12 | C13 | C15 | H15B | 60.0° | 30.0° |
| C14 | C13 | C12 | H12 | 0.1° | 180.0° |
| C13 | C14 | H14 | H14A | 120.0° | 120.0° |
| C13 | C14 | H14 | H14B | 120.0° | 119.9° |
| C13 | C14 | H14A | H14B | 120.0° | 119.9° |
| C14 | C13 | C15 | H15 | 0.1° | 90.0° |
| C14 | C13 | C15 | H15A | 119.9° | 30.0° |
| C14 | C13 | C15 | H15B | 120.2° | 150.0° |
| C15 | C13 | C12 | H12 | 179.9° | 0.1° |
| C15 | C13 | C14 | H14 | 0.1° | 120.0° |
| C15 | C13 | C14 | H14A | 120.2° | 0.0° |
| C15 | C13 | C14 | H14B | 119.9° | 120.0° |
| C13 | C15 | H15 | H15A | 120.0° | 120.0° |
| C13 | C15 | H15 | H15B | 120.0° | 119.9° |
| C13 | C15 | H15A | H15B | 120.0° | 120.0° |
| H1 | C1 | C2 | H2 | 14.6° | 165.0° |
| H1A | C1 | C2 | H2 | 134.6° | 75.0° |
| H2 | C2 | C3 | H3 | 179.4° | 180.0° |
| H3 | C3 | C5 | H5 | 119.7° | 65.0° |
| H3 | C3 | C5 | H5A | 0.2° | 175.0° |
| H5 | C5 | C6 | H6 | 148.8° | 180.0° |
| H5 | C5 | C6 | H6A | 28.8° | 60.0° |
| H5A | C5 | C6 | H6 | 91.3° | 60.1° |
| H5A | C5 | C6 | H6A | 148.8° | 180.0° |
| H6 | C6 | C7 | H7 | 75.0° | 178.5° |
| H6A | C6 | C7 | H7 | 164.9° | 61.5° |
| H9 | C9 | C11 | H11 | 86.3° | 179.9° |
| H9 | C9 | C11 | H11A | 153.8° | 59.9° |
| H9A | C9 | C11 | H11 | 33.8° | 60.0° |
| H9A | C9 | C11 | H11A | 86.2° | 179.9° |
| H10 | C10 | H10A | H10B | 120.0° | 120.0° |
| H11 | C11 | C12 | H12 | 140.8° | 175.0° |
| H11A | C11 | C12 | H12 | 99.2° | 64.9° |
| H14 | C14 | H14A | H14B | 119.9° | 120.1° |
| H15 | C15 | H15A | H15B | 120.0° | 120.1° |
