3E9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2A | PA | doub | 1.48Å | 1.42Å | |
| O3B | PB | doub | 1.48Å | 1.45Å | |
| O1A | PA | sing | 1.61Å | 1.61Å | |
| PA | O3A | sing | 1.61Å | 1.57Å | |
| PA | O1 | sing | 1.61Å | 1.62Å | |
| PB | O1B | sing | 1.61Å | 1.61Å | |
| PB | O3A | sing | 1.61Å | 1.54Å | |
| PB | O2B | sing | 1.61Å | 1.48Å | |
| O1 | C1 | sing | 1.43Å | 1.42Å | |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| C2 | C3 | sing | 1.53Å | 1.55Å | |
| C4 | C3 | sing | 1.53Å | 1.54Å | |
| C3 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C6 | C7 | sing | 1.51Å | 1.54Å | |
| C15 | C13 | sing | 1.51Å | 1.54Å | |
| C14 | C13 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | doub | 1.31Å | 1.54Å | |
| C13 | C12 | doub | 1.31Å | 1.53Å | |
| C8 | C10 | sing | 1.51Å | 1.53Å | |
| C8 | C9 | sing | 1.51Å | 1.49Å | |
| C12 | C11 | sing | 1.51Å | 1.52Å | |
| C11 | C9 | sing | 1.53Å | 1.51Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.08Å | 1.08Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | H21 | sing | 1.08Å | 1.08Å | |
| C14 | H22 | sing | 1.09Å | 1.10Å | |
| C14 | H23 | sing | 1.09Å | 1.10Å | |
| C14 | H24 | sing | 1.09Å | 1.10Å | |
| C15 | H25 | sing | 1.09Å | 1.10Å | |
| C15 | H26 | sing | 1.09Å | 1.10Å | |
| C15 | H27 | sing | 1.09Å | 1.10Å | |
| O1A | H28 | sing | 0.97Å | 0.95Å | |
| O1B | H29 | sing | 0.97Å | 0.95Å | |
| O2B | H30 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2A | PA | O1A | 106.9° | 109.4° |
| O2A | PA | O3A | 118.5° | 109.5° |
| O2A | PA | O1 | 107.9° | 109.5° |
| O3B | PB | O1B | 113.9° | 109.5° |
| O3B | PB | O3A | 119.3° | 109.5° |
| O3B | PB | O2B | 119.6° | 109.4° |
| O1A | PA | O3A | 111.4° | 109.5° |
| O1A | PA | O1 | 107.2° | 109.5° |
| PA | O1A | H28 | 109.5° | 114.0° |
| O3A | PA | O1 | 104.3° | 109.5° |
| PA | O3A | PB | 120.3° | 134.0° |
| PA | O1 | C1 | 125.4° | 123.0° |
| O1B | PB | O3A | 101.8° | 109.5° |
| O1B | PB | O2B | 97.8° | 109.5° |
| PB | O1B | H29 | 109.5° | 114.0° |
| O3A | PB | O2B | 100.9° | 109.5° |
| PB | O2B | H30 | 109.5° | 114.0° |
| O1 | C1 | C2 | 106.1° | 109.5° |
| O1 | C1 | H1 | 110.3° | 109.4° |
| O1 | C1 | H2 | 110.3° | 109.5° |
| C1 | C2 | C3 | 110.0° | 109.5° |
| C2 | C1 | H1 | 110.3° | 109.5° |
| C2 | C1 | H2 | 110.3° | 109.5° |
| C1 | C2 | H3 | 109.3° | 109.4° |
| C1 | C2 | H4 | 109.3° | 109.5° |
| C2 | C3 | C4 | 108.2° | 109.5° |
| C2 | C3 | C5 | 112.1° | 109.5° |
| C3 | C2 | H3 | 109.3° | 109.5° |
| C3 | C2 | H4 | 109.4° | 109.5° |
| C2 | C3 | H5 | 108.2° | 109.5° |
| C4 | C3 | C5 | 111.2° | 109.5° |
| C4 | C3 | H5 | 108.4° | 109.4° |
| C3 | C4 | H6 | 109.5° | 109.4° |
| C3 | C4 | H7 | 109.5° | 109.5° |
| C3 | C4 | H8 | 109.5° | 109.5° |
| C3 | C5 | C6 | 105.2° | 109.5° |
| C5 | C3 | H5 | 108.6° | 109.4° |
| C3 | C5 | H9 | 110.5° | 109.4° |
| C3 | C5 | H10 | 110.6° | 109.5° |
| C5 | C6 | C7 | 107.3° | 109.5° |
| C6 | C5 | H9 | 110.5° | 109.5° |
| C6 | C5 | H10 | 110.5° | 109.5° |
| C5 | C6 | H11 | 110.0° | 109.4° |
| C5 | C6 | H12 | 110.0° | 109.5° |
| C6 | C7 | C8 | 121.8° | 120.0° |
| C7 | C6 | H11 | 110.0° | 109.4° |
| C7 | C6 | H12 | 110.0° | 109.5° |
| C6 | C7 | H13 | 119.1° | 120.0° |
| C15 | C13 | C14 | 118.8° | 120.0° |
| C15 | C13 | C12 | 123.5° | 120.0° |
| C13 | C15 | H25 | 109.5° | 109.5° |
| C13 | C15 | H26 | 109.5° | 109.4° |
| C13 | C15 | H27 | 109.4° | 109.5° |
| C14 | C13 | C12 | 117.6° | 120.0° |
| C13 | C14 | H22 | 109.5° | 109.5° |
| C13 | C14 | H23 | 109.5° | 109.5° |
| C13 | C14 | H24 | 109.5° | 109.5° |
| C7 | C8 | C10 | 122.9° | 120.0° |
| C7 | C8 | C9 | 118.9° | 120.0° |
| C8 | C7 | H13 | 119.1° | 120.0° |
| C13 | C12 | C11 | 121.6° | 120.0° |
| C13 | C12 | H21 | 119.2° | 120.0° |
| C10 | C8 | C9 | 118.1° | 120.0° |
| C8 | C10 | H14 | 109.5° | 109.5° |
| C8 | C10 | H15 | 109.5° | 109.5° |
| C8 | C10 | H16 | 109.5° | 109.4° |
| C8 | C9 | C11 | 104.1° | 109.5° |
| C8 | C9 | H17 | 110.8° | 109.5° |
| C8 | C9 | H18 | 110.8° | 109.5° |
| C12 | C11 | C9 | 106.3° | 109.5° |
| C12 | C11 | H19 | 110.3° | 109.4° |
| C12 | C11 | H20 | 110.3° | 109.5° |
| C11 | C12 | H21 | 119.2° | 119.9° |
| C11 | C9 | H17 | 110.8° | 109.4° |
| C11 | C9 | H18 | 110.8° | 109.4° |
| C9 | C11 | H19 | 110.3° | 109.5° |
| C9 | C11 | H20 | 110.3° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H3 | C2 | H4 | 109.4° | 109.5° |
| H6 | C4 | H7 | 109.5° | 109.4° |
| H6 | C4 | H8 | 109.5° | 109.5° |
| H7 | C4 | H8 | 109.4° | 109.5° |
| H9 | C5 | H10 | 109.4° | 109.5° |
| H11 | C6 | H12 | 109.4° | 109.5° |
| H14 | C10 | H15 | 109.5° | 109.5° |
| H14 | C10 | H16 | 109.4° | 109.5° |
| H15 | C10 | H16 | 109.5° | 109.5° |
| H17 | C9 | H18 | 109.4° | 109.5° |
| H19 | C11 | H20 | 109.5° | 109.4° |
| H22 | C14 | H23 | 109.5° | 109.5° |
| H22 | C14 | H24 | 109.5° | 109.5° |
| H23 | C14 | H24 | 109.5° | 109.5° |
| H25 | C15 | H26 | 109.5° | 109.5° |
| H25 | C15 | H27 | 109.5° | 109.5° |
| H26 | C15 | H27 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2A | PA | O1A | O3A | 130.9° | 120.0° |
| O2A | PA | O1A | O1 | 115.5° | 120.0° |
| O2A | PA | O3A | O1 | 120.1° | 120.0° |
| O2A | PA | O3A | PB | 73.3° | 45.0° |
| O2A | PA | O1 | C1 | 102.9° | 54.9° |
| O2A | PA | O1A | H28 | 0.0° | 180.0° |
| O3B | PB | O3A | PA | 62.6° | 45.0° |
| O3B | PB | O1B | O3A | 129.7° | 120.0° |
| O3B | PB | O1B | O2B | 127.3° | 119.9° |
| O3B | PB | O3A | O2B | 133.3° | 119.9° |
| O3B | PB | O1B | H29 | 0.0° | 60.0° |
| O3B | PB | O2B | H30 | 0.0° | 180.0° |
| O1A | PA | O3A | O1 | 115.4° | 120.0° |
| O1A | PA | O3A | PB | 51.2° | 75.0° |
| O1A | PA | O1 | C1 | 142.2° | 65.1° |
| PA | O3A | PB | O1B | 63.7° | 165.0° |
| PA | O3A | PB | O2B | 164.1° | 75.0° |
| O3A | PA | O1 | C1 | 24.0° | 175.0° |
| O3A | PA | O1A | H28 | 130.9° | 60.0° |
| O1 | PA | O3A | PB | 166.6° | 165.0° |
| PA | O1 | C1 | C2 | 78.7° | 180.0° |
| PA | O1 | C1 | H1 | 40.8° | 60.1° |
| PA | O1 | C1 | H2 | 161.8° | 59.9° |
| O1 | PA | O1A | H28 | 115.5° | 60.0° |
| O1B | PB | O3A | O2B | 100.5° | 120.0° |
| O1B | PB | O2B | H30 | 123.2° | 60.0° |
| O3A | PB | O1B | H29 | 129.7° | 180.0° |
| O3A | PB | O2B | H30 | 133.0° | 60.1° |
| O2B | PB | O1B | H29 | 127.4° | 60.0° |
| O1 | C1 | C2 | H1 | 119.5° | 119.9° |
| O1 | C1 | C2 | H2 | 119.4° | 120.1° |
| O1 | C1 | C2 | C3 | 173.6° | 180.0° |
| O1 | C1 | H1 | H2 | 121.5° | 120.0° |
| O1 | C1 | C2 | H3 | 53.5° | 60.0° |
| O1 | C1 | C2 | H4 | 66.3° | 60.0° |
| C1 | C2 | C3 | H3 | 120.1° | 119.9° |
| C1 | C2 | C3 | H4 | 120.1° | 120.0° |
| C1 | C2 | C3 | C4 | 156.8° | 64.9° |
| C1 | C2 | C3 | C5 | 80.2° | 175.0° |
| C2 | C1 | H1 | H2 | 121.6° | 120.0° |
| C1 | C2 | H3 | H4 | 119.7° | 120.0° |
| C1 | C2 | C3 | H5 | 39.5° | 55.0° |
| C2 | C3 | C4 | C5 | 123.6° | 120.0° |
| C2 | C3 | C4 | H5 | 117.1° | 120.0° |
| C2 | C3 | C5 | H5 | 119.5° | 120.0° |
| C2 | C3 | C5 | C6 | 167.2° | 175.0° |
| C3 | C2 | C1 | H1 | 66.9° | 60.1° |
| C3 | C2 | C1 | H2 | 54.1° | 60.0° |
| C3 | C2 | H3 | H4 | 119.8° | 120.1° |
| C2 | C3 | C4 | H6 | 180.0° | 60.0° |
| C2 | C3 | C4 | H7 | 60.0° | 180.0° |
| C2 | C3 | C4 | H8 | 60.0° | 59.9° |
| C2 | C3 | C5 | H9 | 73.4° | 65.0° |
| C2 | C3 | C5 | H10 | 47.9° | 55.0° |
| C4 | C3 | C5 | H5 | 119.2° | 119.9° |
| C4 | C3 | C5 | C6 | 71.4° | 64.9° |
| C4 | C3 | C2 | H3 | 36.7° | 55.0° |
| C4 | C3 | C2 | H4 | 83.1° | 175.1° |
| C3 | C4 | H6 | H7 | 120.0° | 120.0° |
| C3 | C4 | H6 | H8 | 120.0° | 120.0° |
| C3 | C4 | H7 | H8 | 120.0° | 120.1° |
| C4 | C3 | C5 | H9 | 47.9° | 55.0° |
| C4 | C3 | C5 | H10 | 169.2° | 175.1° |
| C3 | C5 | C6 | H9 | 119.3° | 120.0° |
| C3 | C5 | C6 | H10 | 119.3° | 120.0° |
| C3 | C5 | C6 | C7 | 94.2° | 180.0° |
| C5 | C3 | C2 | H3 | 159.7° | 65.1° |
| C5 | C3 | C2 | H4 | 39.9° | 55.0° |
| C5 | C3 | C4 | H6 | 56.4° | 60.0° |
| C5 | C3 | C4 | H7 | 176.4° | 59.9° |
| C5 | C3 | C4 | H8 | 63.6° | 180.0° |
| C3 | C5 | H9 | H10 | 122.0° | 120.0° |
| C3 | C5 | C6 | H11 | 25.5° | 60.1° |
| C3 | C5 | C6 | H12 | 146.1° | 60.0° |
| C5 | C6 | C7 | H11 | 119.7° | 119.9° |
| C5 | C6 | C7 | H12 | 119.7° | 120.0° |
| C5 | C6 | C7 | C8 | 138.8° | 121.4° |
| C6 | C5 | C3 | H5 | 47.7° | 55.0° |
| C6 | C5 | H9 | H10 | 121.9° | 120.0° |
| C5 | C6 | H11 | H12 | 121.0° | 120.0° |
| C5 | C6 | C7 | H13 | 41.2° | 58.6° |
| C6 | C7 | C8 | H13 | 180.0° | 180.0° |
| C6 | C7 | C8 | C10 | 4.1° | 5.9° |
| C6 | C7 | C8 | C9 | 178.2° | 174.0° |
| C7 | C6 | C5 | H9 | 146.5° | 60.0° |
| C7 | C6 | C5 | H10 | 25.2° | 60.0° |
| C7 | C6 | H11 | H12 | 121.0° | 120.0° |
| C15 | C13 | C14 | C12 | 179.4° | 180.0° |
| C15 | C13 | C12 | C11 | 1.8° | 174.2° |
| C15 | C13 | C12 | H21 | 178.2° | 5.8° |
| C15 | C13 | C14 | H22 | 180.0° | 95.2° |
| C15 | C13 | C14 | H23 | 60.0° | 24.8° |
| C15 | C13 | C14 | H24 | 60.0° | 144.8° |
| C13 | C15 | H25 | H26 | 120.0° | 120.0° |
| C13 | C15 | H25 | H27 | 120.0° | 120.0° |
| C13 | C15 | H26 | H27 | 120.0° | 120.0° |
| C14 | C13 | C12 | C11 | 178.9° | 5.8° |
| C14 | C13 | C12 | H21 | 1.1° | 174.2° |
| C13 | C14 | H22 | H23 | 120.0° | 120.0° |
| C13 | C14 | H22 | H24 | 120.0° | 120.0° |
| C13 | C14 | H23 | H24 | 120.0° | 120.0° |
| C14 | C13 | C15 | H25 | 180.0° | 90.0° |
| C14 | C13 | C15 | H26 | 60.0° | 30.0° |
| C14 | C13 | C15 | H27 | 60.0° | 150.0° |
| C7 | C8 | C10 | C9 | 177.7° | 179.9° |
| C7 | C8 | C9 | C11 | 74.5° | 95.0° |
| C8 | C7 | C6 | H11 | 19.2° | 1.4° |
| C8 | C7 | C6 | H12 | 101.5° | 118.6° |
| C7 | C8 | C10 | H14 | 180.0° | 84.7° |
| C7 | C8 | C10 | H15 | 60.0° | 155.2° |
| C7 | C8 | C10 | H16 | 60.0° | 35.2° |
| C7 | C8 | C9 | H17 | 166.4° | 145.0° |
| C7 | C8 | C9 | H18 | 44.7° | 24.9° |
| C13 | C12 | C11 | H21 | 180.0° | 180.0° |
| C13 | C12 | C11 | C9 | 157.0° | 121.4° |
| C13 | C12 | C11 | H19 | 83.5° | 1.5° |
| C13 | C12 | C11 | H20 | 37.5° | 118.5° |
| C12 | C13 | C14 | H22 | 0.6° | 84.8° |
| C12 | C13 | C14 | H23 | 119.4° | 155.2° |
| C12 | C13 | C14 | H24 | 120.6° | 35.2° |
| C12 | C13 | C15 | H25 | 0.6° | 90.0° |
| C12 | C13 | C15 | H26 | 120.7° | 150.0° |
| C12 | C13 | C15 | H27 | 119.4° | 30.0° |
| C10 | C8 | C9 | C11 | 107.7° | 85.0° |
| C10 | C8 | C7 | H13 | 175.9° | 174.1° |
| C8 | C10 | H14 | H15 | 120.0° | 120.0° |
| C8 | C10 | H14 | H16 | 120.0° | 119.9° |
| C8 | C10 | H15 | H16 | 120.0° | 120.0° |
| C10 | C8 | C9 | H17 | 11.5° | 35.0° |
| C10 | C8 | C9 | H18 | 133.1° | 155.0° |
| C8 | C9 | C11 | C12 | 106.1° | 180.0° |
| C8 | C9 | C11 | H17 | 119.2° | 120.0° |
| C8 | C9 | C11 | H18 | 119.2° | 120.0° |
| C9 | C8 | C7 | H13 | 1.8° | 6.0° |
| C9 | C8 | C10 | H14 | 2.3° | 95.2° |
| C9 | C8 | C10 | H15 | 122.3° | 24.9° |
| C9 | C8 | C10 | H16 | 117.7° | 144.8° |
| C8 | C9 | H17 | H18 | 122.5° | 120.1° |
| C8 | C9 | C11 | H19 | 134.4° | 60.0° |
| C8 | C9 | C11 | H20 | 13.4° | 60.0° |
| C12 | C11 | C9 | H19 | 119.5° | 120.0° |
| C12 | C11 | C9 | H20 | 119.5° | 120.1° |
| C12 | C11 | C9 | H17 | 134.7° | 60.0° |
| C12 | C11 | C9 | H18 | 13.1° | 59.9° |
| C12 | C11 | H19 | H20 | 121.5° | 120.0° |
| C11 | C9 | H17 | H18 | 122.5° | 119.9° |
| C9 | C11 | H19 | H20 | 121.4° | 120.0° |
| C9 | C11 | C12 | H21 | 23.0° | 58.5° |
| H1 | C1 | C2 | H3 | 173.0° | 180.0° |
| H1 | C1 | C2 | H4 | 53.1° | 60.0° |
| H2 | C1 | C2 | H3 | 66.0° | 60.0° |
| H2 | C1 | C2 | H4 | 174.2° | 180.0° |
| H3 | C2 | C3 | H5 | 80.6° | 175.0° |
| H4 | C2 | C3 | H5 | 159.6° | 65.0° |
| H5 | C3 | C4 | H6 | 62.9° | 179.9° |
| H5 | C3 | C4 | H7 | 57.2° | 60.0° |
| H5 | C3 | C4 | H8 | 177.1° | 60.1° |
| H5 | C3 | C5 | H9 | 167.1° | 175.0° |
| H5 | C3 | C5 | H10 | 71.6° | 65.0° |
| H6 | C4 | H7 | H8 | 120.0° | 120.0° |
| H9 | C5 | C6 | H11 | 93.8° | 180.0° |
| H9 | C5 | C6 | H12 | 26.8° | 60.0° |
| H10 | C5 | C6 | H11 | 144.8° | 60.0° |
| H10 | C5 | C6 | H12 | 94.5° | 180.0° |
| H11 | C6 | C7 | H13 | 160.8° | 178.5° |
| H12 | C6 | C7 | H13 | 78.5° | 61.4° |
| H14 | C10 | H15 | H16 | 120.0° | 120.0° |
| H17 | C9 | C11 | H19 | 15.2° | 180.0° |
| H17 | C9 | C11 | H20 | 105.8° | 60.1° |
| H18 | C9 | C11 | H19 | 106.5° | 60.0° |
| H18 | C9 | C11 | H20 | 132.6° | 180.0° |
| H19 | C11 | C12 | H21 | 96.5° | 178.5° |
| H20 | C11 | C12 | H21 | 142.5° | 61.5° |
| H22 | C14 | H23 | H24 | 120.0° | 120.0° |
| H25 | C15 | H26 | H27 | 120.0° | 120.0° |
