A1JOQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C9 | sing | 1.53Å | 1.52Å | |
| C9 | C8 | sing | 1.55Å | 1.50Å | |
| C9 | C12 | sing | 1.52Å | 1.39Å | |
| C25 | C12 | sing | 1.51Å | 1.52Å | |
| C8 | C10 | sing | 1.53Å | 1.53Å | |
| C8 | C7 | sing | 1.55Å | 1.52Å | |
| C12 | C13 | doub | 1.31Å | 1.32Å | |
| C13 | C7 | sing | 1.51Å | 1.36Å | |
| C13 | C15 | sing | 1.51Å | 1.52Å | |
| C7 | C6 | sing | 1.53Å | 1.53Å | |
| C7 | C14 | sing | 1.53Å | 1.53Å | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | C3 | sing | 1.51Å | 1.52Å | |
| C5 | C3 | sing | 1.51Å | 1.52Å | |
| C3 | C2 | doub | 1.31Å | 1.53Å | |
| C2 | C1 | sing | 1.51Å | 1.53Å | |
| C1 | O1 | sing | 1.43Å | 1.43Å | |
| O2B | PB | doub | 1.48Å | 1.61Å | |
| O3A | PB | sing | 1.61Å | 1.61Å | |
| O3A | PA | sing | 1.61Å | 1.62Å | |
| O1 | PA | sing | 1.61Å | 1.61Å | |
| O1B | PB | sing | 1.61Å | 1.48Å | |
| O1A | PA | doub | 1.48Å | 1.48Å | |
| PB | O3B | sing | 1.61Å | 1.61Å | |
| PA | O2A | sing | 1.61Å | 1.62Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| O3B | H15 | sing | 0.97Å | 0.95Å | |
| O1B | H16 | sing | 0.97Å | 0.95Å | |
| O2A | H17 | sing | 0.97Å | 0.95Å | |
| C1 | H18 | sing | 1.09Å | 1.10Å | |
| C1 | H19 | sing | 1.09Å | 1.10Å | |
| C2 | H20 | sing | 1.08Å | 1.08Å | |
| C14 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | H22 | sing | 1.09Å | 1.10Å | |
| C14 | H23 | sing | 1.09Å | 1.10Å | |
| C9 | H24 | sing | 1.09Å | 1.10Å | |
| C11 | H25 | sing | 1.09Å | 1.10Å | |
| C11 | H26 | sing | 1.09Å | 1.10Å | |
| C11 | H27 | sing | 1.09Å | 1.10Å | |
| C25 | H28 | sing | 1.09Å | 1.10Å | |
| C25 | H29 | sing | 1.09Å | 1.10Å | |
| C25 | H30 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C9 | C8 | 108.7° | 110.4° |
| C11 | C9 | C12 | 109.4° | 110.4° |
| C11 | C9 | H24 | 110.3° | 110.4° |
| C9 | C11 | H25 | 109.5° | 109.5° |
| C9 | C11 | H26 | 109.4° | 109.5° |
| C9 | C11 | H27 | 109.5° | 109.4° |
| C8 | C9 | C12 | 105.2° | 104.7° |
| C9 | C8 | C10 | 109.0° | 111.1° |
| C9 | C8 | C7 | 103.7° | 101.4° |
| C9 | C8 | H8 | 111.1° | 111.0° |
| C8 | C9 | H24 | 110.6° | 110.4° |
| C9 | C12 | C25 | 123.5° | 124.5° |
| C9 | C12 | C13 | 113.0° | 111.0° |
| C12 | C9 | H24 | 112.4° | 110.4° |
| C25 | C12 | C13 | 123.4° | 124.5° |
| C12 | C25 | H28 | 109.5° | 109.4° |
| C12 | C25 | H29 | 109.5° | 109.5° |
| C12 | C25 | H30 | 109.5° | 109.5° |
| C10 | C8 | C7 | 111.3° | 111.0° |
| C10 | C8 | H8 | 110.7° | 110.9° |
| C8 | C10 | H9 | 109.5° | 109.5° |
| C8 | C10 | H10 | 109.5° | 109.4° |
| C8 | C10 | H11 | 109.5° | 109.5° |
| C8 | C7 | C13 | 105.9° | 104.8° |
| C8 | C7 | C6 | 110.6° | 110.4° |
| C8 | C7 | C14 | 111.2° | 110.4° |
| C7 | C8 | H8 | 110.7° | 111.0° |
| C12 | C13 | C7 | 112.2° | 111.1° |
| C12 | C13 | C15 | 125.4° | 124.5° |
| C7 | C13 | C15 | 122.4° | 124.4° |
| C13 | C7 | C6 | 108.0° | 110.4° |
| C13 | C7 | C14 | 110.3° | 110.4° |
| C13 | C15 | H12 | 109.5° | 109.5° |
| C13 | C15 | H13 | 109.5° | 109.4° |
| C13 | C15 | H14 | 109.5° | 109.5° |
| C6 | C7 | C14 | 110.7° | 110.3° |
| C7 | C6 | C5 | 110.1° | 109.5° |
| C7 | C6 | H6 | 109.3° | 109.4° |
| C7 | C6 | H7 | 109.3° | 109.5° |
| C7 | C14 | H21 | 109.5° | 109.5° |
| C7 | C14 | H22 | 109.4° | 109.4° |
| C7 | C14 | H23 | 109.5° | 109.5° |
| C6 | C5 | C3 | 107.9° | 109.5° |
| C6 | C5 | H4 | 109.9° | 109.5° |
| C6 | C5 | H5 | 109.8° | 109.5° |
| C5 | C6 | H6 | 109.3° | 109.5° |
| C5 | C6 | H7 | 109.3° | 109.4° |
| C4 | C3 | C5 | 119.3° | 120.0° |
| C4 | C3 | C2 | 120.5° | 120.0° |
| C3 | C4 | H1 | 109.5° | 109.5° |
| C3 | C4 | H2 | 109.5° | 109.4° |
| C3 | C4 | H3 | 109.5° | 109.5° |
| C5 | C3 | C2 | 120.2° | 120.0° |
| C3 | C5 | H4 | 109.9° | 109.5° |
| C3 | C5 | H5 | 109.9° | 109.5° |
| C3 | C2 | C1 | 115.2° | 120.0° |
| C3 | C2 | H20 | 122.4° | 120.0° |
| C2 | C1 | O1 | 109.9° | 109.4° |
| C2 | C1 | H18 | 109.3° | 109.5° |
| C2 | C1 | H19 | 109.4° | 109.5° |
| C1 | C2 | H20 | 122.4° | 120.0° |
| C1 | O1 | PA | 120.2° | 123.0° |
| O1 | C1 | H18 | 109.3° | 109.4° |
| O1 | C1 | H19 | 109.4° | 109.5° |
| O2B | PB | O3A | 106.5° | 109.5° |
| O2B | PB | O1B | 111.4° | 109.5° |
| O2B | PB | O3B | 104.6° | 109.5° |
| PB | O3A | PA | 121.7° | 134.0° |
| O3A | PB | O1B | 114.4° | 109.5° |
| O3A | PB | O3B | 107.2° | 109.5° |
| O3A | PA | O1 | 106.6° | 109.4° |
| O3A | PA | O1A | 112.4° | 109.5° |
| O3A | PA | O2A | 105.8° | 109.5° |
| O1 | PA | O1A | 113.4° | 109.5° |
| O1 | PA | O2A | 106.6° | 109.5° |
| O1B | PB | O3B | 112.1° | 109.4° |
| PB | O1B | H16 | 109.5° | 114.0° |
| O1A | PA | O2A | 111.5° | 109.5° |
| PB | O3B | H15 | 109.5° | 114.0° |
| PA | O2A | H17 | 109.5° | 114.0° |
| H1 | C4 | H2 | 109.5° | 109.4° |
| H1 | C4 | H3 | 109.5° | 109.5° |
| H2 | C4 | H3 | 109.5° | 109.5° |
| H4 | C5 | H5 | 109.4° | 109.4° |
| H6 | C6 | H7 | 109.5° | 109.5° |
| H9 | C10 | H10 | 109.4° | 109.5° |
| H9 | C10 | H11 | 109.4° | 109.5° |
| H10 | C10 | H11 | 109.5° | 109.4° |
| H12 | C15 | H13 | 109.5° | 109.4° |
| H12 | C15 | H14 | 109.4° | 109.5° |
| H13 | C15 | H14 | 109.5° | 109.5° |
| H18 | C1 | H19 | 109.5° | 109.5° |
| H21 | C14 | H22 | 109.4° | 109.5° |
| H21 | C14 | H23 | 109.5° | 109.5° |
| H22 | C14 | H23 | 109.5° | 109.5° |
| H25 | C11 | H26 | 109.5° | 109.5° |
| H25 | C11 | H27 | 109.5° | 109.4° |
| H26 | C11 | H27 | 109.4° | 109.5° |
| H28 | C25 | H29 | 109.5° | 109.4° |
| H28 | C25 | H30 | 109.5° | 109.5° |
| H29 | C25 | H30 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C9 | C8 | C12 | 117.1° | 118.8° |
| C11 | C9 | C8 | H24 | 121.3° | 122.4° |
| C11 | C9 | C12 | H24 | 122.9° | 122.4° |
| C11 | C9 | C12 | C25 | 63.4° | 77.6° |
| C11 | C9 | C8 | C10 | 122.5° | 147.8° |
| C11 | C9 | C8 | C7 | 118.9° | 94.2° |
| C11 | C9 | C12 | C13 | 118.6° | 102.4° |
| C11 | C9 | C8 | H8 | 0.2° | 23.8° |
| C9 | C11 | H25 | H26 | 120.0° | 120.0° |
| C9 | C11 | H25 | H27 | 120.0° | 120.0° |
| C9 | C11 | H26 | H27 | 120.0° | 120.0° |
| C8 | C9 | C12 | H24 | 120.5° | 118.8° |
| C8 | C9 | C12 | C25 | 179.9° | 163.5° |
| C9 | C8 | C10 | C7 | 113.8° | 112.0° |
| C9 | C8 | C10 | H8 | 122.6° | 124.0° |
| C9 | C8 | C7 | H8 | 119.3° | 118.0° |
| C8 | C9 | C12 | C13 | 2.0° | 16.4° |
| C9 | C8 | C7 | C13 | 1.0° | 24.7° |
| C9 | C8 | C7 | C6 | 117.8° | 94.2° |
| C9 | C8 | C7 | C14 | 118.7° | 143.6° |
| C9 | C8 | C10 | H9 | 180.0° | 172.0° |
| C9 | C8 | C10 | H10 | 60.0° | 68.0° |
| C9 | C8 | C10 | H11 | 60.0° | 52.0° |
| C8 | C9 | C11 | H25 | 180.0° | 60.0° |
| C8 | C9 | C11 | H26 | 60.0° | 180.0° |
| C8 | C9 | C11 | H27 | 60.0° | 60.0° |
| C9 | C12 | C25 | C13 | 177.8° | 179.9° |
| C12 | C9 | C8 | C10 | 120.4° | 93.4° |
| C12 | C9 | C8 | C7 | 1.8° | 24.6° |
| C9 | C12 | C13 | C7 | 1.4° | 0.1° |
| C9 | C12 | C13 | C15 | 179.4° | 179.9° |
| C12 | C9 | C8 | H8 | 117.2° | 142.7° |
| C12 | C9 | C11 | H25 | 65.6° | 55.3° |
| C12 | C9 | C11 | H26 | 174.4° | 64.7° |
| C12 | C9 | C11 | H27 | 54.4° | 175.2° |
| C9 | C12 | C25 | H28 | 180.0° | 90.0° |
| C9 | C12 | C25 | H29 | 60.0° | 150.0° |
| C9 | C12 | C25 | H30 | 60.0° | 30.0° |
| C25 | C12 | C13 | C7 | 179.4° | 180.0° |
| C25 | C12 | C13 | C15 | 1.4° | 0.0° |
| C25 | C12 | C9 | H24 | 59.6° | 44.7° |
| C12 | C25 | H28 | H29 | 120.0° | 120.0° |
| C12 | C25 | H28 | H30 | 120.0° | 120.0° |
| C12 | C25 | H29 | H30 | 120.0° | 120.0° |
| C10 | C8 | C7 | H8 | 123.7° | 123.9° |
| C10 | C8 | C7 | C13 | 118.1° | 93.3° |
| C10 | C8 | C7 | C6 | 125.1° | 147.8° |
| C10 | C8 | C7 | C14 | 1.7° | 25.5° |
| C8 | C10 | H9 | H10 | 120.0° | 120.0° |
| C8 | C10 | H9 | H11 | 120.0° | 120.0° |
| C8 | C10 | H10 | H11 | 120.0° | 119.9° |
| C10 | C8 | C9 | H24 | 1.2° | 25.4° |
| C8 | C7 | C13 | C12 | 0.1° | 16.5° |
| C8 | C7 | C13 | C6 | 118.5° | 118.9° |
| C8 | C7 | C13 | C14 | 120.4° | 118.9° |
| C8 | C7 | C13 | C15 | 179.3° | 163.5° |
| C8 | C7 | C6 | C14 | 123.7° | 122.3° |
| C8 | C7 | C6 | C5 | 143.2° | 63.4° |
| C8 | C7 | C6 | H6 | 96.7° | 56.6° |
| C8 | C7 | C6 | H7 | 23.1° | 176.6° |
| C7 | C8 | C10 | H9 | 66.2° | 60.0° |
| C7 | C8 | C10 | H10 | 173.8° | 180.0° |
| C7 | C8 | C10 | H11 | 53.8° | 60.0° |
| C8 | C7 | C14 | H21 | 180.0° | 61.6° |
| C8 | C7 | C14 | H22 | 60.0° | 58.4° |
| C8 | C7 | C14 | H23 | 60.0° | 178.4° |
| C7 | C8 | C9 | H24 | 119.8° | 143.5° |
| C12 | C13 | C7 | C15 | 179.2° | 180.0° |
| C12 | C13 | C7 | C6 | 118.4° | 102.4° |
| C12 | C13 | C7 | C14 | 120.5° | 135.4° |
| C12 | C13 | C15 | H12 | 180.0° | 84.9° |
| C12 | C13 | C15 | H13 | 60.0° | 35.0° |
| C12 | C13 | C15 | H14 | 60.0° | 155.0° |
| C13 | C12 | C9 | H24 | 118.4° | 135.2° |
| C13 | C12 | C25 | H28 | 2.2° | 90.0° |
| C13 | C12 | C25 | H29 | 117.8° | 29.9° |
| C13 | C12 | C25 | H30 | 122.2° | 149.9° |
| C13 | C7 | C6 | C14 | 120.8° | 122.2° |
| C13 | C7 | C6 | C5 | 101.4° | 178.9° |
| C13 | C7 | C6 | H6 | 18.7° | 58.9° |
| C13 | C7 | C6 | H7 | 138.5° | 61.2° |
| C13 | C7 | C8 | H8 | 118.2° | 142.7° |
| C7 | C13 | C15 | H12 | 0.9° | 95.1° |
| C7 | C13 | C15 | H13 | 120.9° | 144.9° |
| C7 | C13 | C15 | H14 | 119.1° | 25.0° |
| C13 | C7 | C14 | H21 | 62.9° | 177.0° |
| C13 | C7 | C14 | H22 | 177.1° | 57.0° |
| C13 | C7 | C14 | H23 | 57.1° | 63.0° |
| C15 | C13 | C7 | C6 | 60.8° | 77.6° |
| C15 | C13 | C7 | C14 | 60.3° | 44.6° |
| C13 | C15 | H12 | H13 | 120.0° | 119.9° |
| C13 | C15 | H12 | H14 | 120.0° | 120.0° |
| C13 | C15 | H13 | H14 | 120.0° | 120.0° |
| C7 | C6 | C5 | H6 | 120.1° | 120.0° |
| C7 | C6 | C5 | H7 | 120.1° | 120.0° |
| C7 | C6 | C5 | C3 | 84.7° | 178.6° |
| C7 | C6 | C5 | H4 | 35.1° | 61.5° |
| C7 | C6 | C5 | H5 | 155.6° | 58.5° |
| C7 | C6 | H6 | H7 | 119.7° | 120.1° |
| C6 | C7 | C8 | H8 | 1.4° | 23.8° |
| C6 | C7 | C14 | H21 | 56.6° | 60.8° |
| C6 | C7 | C14 | H22 | 63.4° | 179.2° |
| C6 | C7 | C14 | H23 | 176.6° | 59.3° |
| C14 | C7 | C6 | C5 | 19.4° | 58.9° |
| C14 | C7 | C6 | H6 | 139.5° | 178.9° |
| C14 | C7 | C6 | H7 | 100.6° | 61.1° |
| C14 | C7 | C8 | H8 | 122.0° | 98.4° |
| C7 | C14 | H21 | H22 | 120.0° | 120.0° |
| C7 | C14 | H21 | H23 | 120.0° | 120.0° |
| C7 | C14 | H22 | H23 | 120.0° | 120.0° |
| C6 | C5 | C3 | C4 | 56.7° | 85.0° |
| C6 | C5 | C3 | H4 | 119.8° | 120.0° |
| C6 | C5 | C3 | H5 | 119.7° | 120.0° |
| C6 | C5 | C3 | C2 | 121.6° | 95.0° |
| C6 | C5 | H4 | H5 | 120.7° | 119.9° |
| C5 | C6 | H6 | H7 | 119.7° | 120.0° |
| C4 | C3 | C5 | C2 | 178.3° | 180.0° |
| C4 | C3 | C2 | C1 | 1.0° | 0.0° |
| C3 | C4 | H1 | H2 | 120.0° | 119.9° |
| C3 | C4 | H1 | H3 | 120.0° | 120.0° |
| C3 | C4 | H2 | H3 | 120.0° | 120.0° |
| C4 | C3 | C5 | H4 | 176.5° | 155.0° |
| C4 | C3 | C5 | H5 | 63.0° | 35.0° |
| C4 | C3 | C2 | H20 | 178.9° | 180.0° |
| C5 | C3 | C2 | C1 | 179.3° | 180.0° |
| C5 | C3 | C4 | H1 | 180.0° | 90.1° |
| C5 | C3 | C4 | H2 | 60.0° | 150.0° |
| C5 | C3 | C4 | H3 | 60.0° | 30.0° |
| C3 | C5 | H4 | H5 | 120.8° | 120.1° |
| C3 | C5 | C6 | H6 | 155.2° | 61.5° |
| C3 | C5 | C6 | H7 | 35.4° | 58.5° |
| C5 | C3 | C2 | H20 | 0.6° | 0.0° |
| C3 | C2 | C1 | H20 | 180.0° | 180.0° |
| C3 | C2 | C1 | O1 | 113.5° | 135.0° |
| C2 | C3 | C4 | H1 | 1.7° | 90.0° |
| C2 | C3 | C4 | H2 | 121.7° | 29.9° |
| C2 | C3 | C4 | H3 | 118.3° | 150.0° |
| C2 | C3 | C5 | H4 | 1.8° | 25.0° |
| C2 | C3 | C5 | H5 | 118.7° | 145.0° |
| C3 | C2 | C1 | H18 | 6.6° | 15.0° |
| C3 | C2 | C1 | H19 | 126.5° | 105.0° |
| C2 | C1 | O1 | H18 | 120.0° | 120.0° |
| C2 | C1 | O1 | H19 | 120.1° | 120.0° |
| C2 | C1 | O1 | PA | 174.5° | 180.0° |
| C2 | C1 | H18 | H19 | 119.8° | 120.0° |
| C1 | O1 | PA | O3A | 72.1° | 175.0° |
| C1 | O1 | PA | O1A | 52.1° | 55.0° |
| C1 | O1 | PA | O2A | 175.2° | 65.1° |
| O1 | C1 | H18 | H19 | 119.8° | 120.1° |
| O1 | C1 | C2 | H20 | 66.6° | 45.1° |
| O2B | PB | O3A | O1B | 123.6° | 120.0° |
| O2B | PB | O3A | O3B | 111.5° | 120.0° |
| O2B | PB | O3A | PA | 162.3° | 40.1° |
| O2B | PB | O1B | O3B | 116.8° | 120.0° |
| O2B | PB | O3B | H15 | 0.0° | 60.0° |
| O2B | PB | O1B | H16 | 0.0° | 180.0° |
| PB | O3A | PA | O1 | 146.5° | 165.0° |
| O3A | PB | O1B | O3B | 122.3° | 120.0° |
| PB | O3A | PA | O1A | 88.6° | 45.0° |
| PB | O3A | PA | O2A | 33.3° | 75.0° |
| O3A | PB | O3B | H15 | 112.8° | 180.0° |
| O3A | PB | O1B | H16 | 120.9° | 60.0° |
| O3A | PA | O1 | O1A | 124.3° | 120.0° |
| O3A | PA | O1 | O2A | 112.6° | 120.0° |
| PA | O3A | PB | O1B | 74.2° | 80.0° |
| O3A | PA | O1A | O2A | 118.6° | 120.0° |
| PA | O3A | PB | O3B | 50.7° | 160.0° |
| O3A | PA | O2A | H17 | 122.5° | 60.0° |
| O1 | PA | O1A | O2A | 120.4° | 120.0° |
| O1 | PA | O2A | H17 | 124.3° | 60.0° |
| PA | O1 | C1 | H18 | 65.5° | 60.0° |
| PA | O1 | C1 | H19 | 54.4° | 60.0° |
| O1B | PB | O3B | H15 | 120.9° | 60.0° |
| O1A | PA | O2A | H17 | 0.0° | 180.0° |
| O3B | PB | O1B | H16 | 116.9° | 60.0° |
| H1 | C4 | H2 | H3 | 120.0° | 120.0° |
| H4 | C5 | C6 | H6 | 85.0° | 58.5° |
| H4 | C5 | C6 | H7 | 155.2° | 178.5° |
| H5 | C5 | C6 | H6 | 35.4° | 178.4° |
| H5 | C5 | C6 | H7 | 84.4° | 61.6° |
| H8 | C8 | C10 | H9 | 57.4° | 64.0° |
| H8 | C8 | C10 | H10 | 62.6° | 56.0° |
| H8 | C8 | C10 | H11 | 177.4° | 176.0° |
| H8 | C8 | C9 | H24 | 121.1° | 98.5° |
| H9 | C10 | H10 | H11 | 120.0° | 120.0° |
| H12 | C15 | H13 | H14 | 120.0° | 120.1° |
| H18 | C1 | C2 | H20 | 173.4° | 165.0° |
| H19 | C1 | C2 | H20 | 53.5° | 75.0° |
| H21 | C14 | H22 | H23 | 120.0° | 120.0° |
| H24 | C9 | C11 | H25 | 58.5° | 177.7° |
| H24 | C9 | C11 | H26 | 61.5° | 57.7° |
| H24 | C9 | C11 | H27 | 178.6° | 62.4° |
| H25 | C11 | H26 | H27 | 120.0° | 120.0° |
| H28 | C25 | H29 | H30 | 120.0° | 120.0° |
