A1J26
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C6 | sing | 1.43Å | 1.40Å | |
| C7 | C6 | sing | 1.53Å | 1.49Å | |
| C7 | C2 | sing | 1.53Å | 1.54Å | |
| C6 | C5 | sing | 1.53Å | 1.51Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| O2 | C8 | sing | 1.43Å | 1.40Å | |
| C2 | C3 | sing | 1.53Å | 1.41Å | |
| C5 | C8 | sing | 1.53Å | 1.45Å | |
| C5 | C4 | sing | 1.53Å | 1.46Å | |
| C8 | C10 | sing | 1.53Å | 1.49Å | |
| C8 | C9 | sing | 1.53Å | 1.45Å | |
| C3 | C4 | sing | 1.53Å | 1.39Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| O2 | H13 | sing | 0.97Å | 0.95Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å | |
| C1 | H18 | sing | 1.09Å | 1.10Å | |
| C1 | H19 | sing | 1.09Å | 1.10Å | |
| O1 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C6 | C7 | 123.0° | 109.5° |
| O1 | C6 | C5 | 114.2° | 109.5° |
| O1 | C6 | H4 | 97.3° | 109.5° |
| C6 | O1 | H20 | 109.5° | 114.0° |
| C6 | C7 | C2 | 114.0° | 109.5° |
| C7 | C6 | C5 | 118.5° | 109.5° |
| C7 | C6 | H4 | 96.9° | 109.5° |
| C6 | C7 | H5 | 108.3° | 109.5° |
| C6 | C7 | H6 | 108.3° | 109.4° |
| C7 | C2 | C1 | 114.1° | 109.5° |
| C7 | C2 | C3 | 117.0° | 109.5° |
| C2 | C7 | H5 | 108.3° | 109.5° |
| C2 | C7 | H6 | 108.3° | 109.5° |
| C7 | C2 | H16 | 102.2° | 109.5° |
| C6 | C5 | C8 | 108.5° | 109.5° |
| C6 | C5 | C4 | 116.3° | 109.5° |
| C6 | C5 | H3 | 101.0° | 109.5° |
| C5 | C6 | H4 | 96.8° | 109.5° |
| C1 | C2 | C3 | 115.2° | 109.5° |
| C1 | C2 | H16 | 102.3° | 109.5° |
| C2 | C1 | H17 | 109.5° | 109.5° |
| C2 | C1 | H18 | 109.5° | 109.5° |
| C2 | C1 | H19 | 109.5° | 109.5° |
| O2 | C8 | C5 | 119.0° | 109.5° |
| O2 | C8 | C10 | 105.8° | 109.5° |
| O2 | C8 | C9 | 110.8° | 109.5° |
| C8 | O2 | H13 | 109.5° | 114.0° |
| C2 | C3 | C4 | 111.8° | 109.5° |
| C2 | C3 | H14 | 108.9° | 109.5° |
| C2 | C3 | H15 | 108.9° | 109.4° |
| C3 | C2 | H16 | 103.3° | 109.5° |
| C8 | C5 | C4 | 123.9° | 109.5° |
| C5 | C8 | C10 | 102.9° | 109.5° |
| C5 | C8 | C9 | 114.6° | 109.4° |
| C8 | C5 | H3 | 101.4° | 109.5° |
| C5 | C4 | C3 | 111.4° | 109.5° |
| C5 | C4 | H1 | 109.0° | 109.5° |
| C5 | C4 | H2 | 109.0° | 109.5° |
| C4 | C5 | H3 | 101.4° | 109.5° |
| C10 | C8 | C9 | 101.2° | 109.4° |
| C8 | C10 | H7 | 109.5° | 109.5° |
| C8 | C10 | H8 | 109.5° | 109.5° |
| C8 | C10 | H9 | 109.5° | 109.5° |
| C8 | C9 | H10 | 109.5° | 109.5° |
| C8 | C9 | H11 | 109.4° | 109.4° |
| C8 | C9 | H12 | 109.4° | 109.5° |
| C3 | C4 | H1 | 109.0° | 109.5° |
| C3 | C4 | H2 | 109.0° | 109.5° |
| C4 | C3 | H14 | 108.9° | 109.4° |
| C4 | C3 | H15 | 108.9° | 109.5° |
| H1 | C4 | H2 | 109.4° | 109.5° |
| H5 | C7 | H6 | 109.5° | 109.5° |
| H7 | C10 | H8 | 109.5° | 109.4° |
| H7 | C10 | H9 | 109.5° | 109.4° |
| H8 | C10 | H9 | 109.5° | 109.5° |
| H10 | C9 | H11 | 109.5° | 109.4° |
| H10 | C9 | H12 | 109.5° | 109.5° |
| H11 | C9 | H12 | 109.5° | 109.5° |
| H14 | C3 | H15 | 109.5° | 109.5° |
| H17 | C1 | H18 | 109.4° | 109.5° |
| H17 | C1 | H19 | 109.5° | 109.4° |
| H18 | C1 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C6 | C7 | C5 | 155.1° | 120.0° |
| O1 | C6 | C7 | H4 | 103.3° | 120.0° |
| O1 | C6 | C7 | C2 | 159.4° | 60.0° |
| O1 | C6 | C5 | H4 | 101.2° | 120.0° |
| O1 | C6 | C5 | C8 | 3.2° | 60.0° |
| O1 | C6 | C5 | C4 | 148.4° | 60.0° |
| O1 | C6 | C5 | H3 | 102.9° | 180.0° |
| O1 | C6 | C7 | H5 | 38.8° | 60.0° |
| O1 | C6 | C7 | H6 | 79.9° | 179.9° |
| C6 | C7 | C2 | H5 | 120.7° | 120.0° |
| C6 | C7 | C2 | H6 | 120.6° | 120.0° |
| C7 | C6 | C5 | H4 | 101.6° | 120.0° |
| C6 | C7 | C2 | C1 | 155.2° | 180.0° |
| C6 | C7 | C2 | C3 | 16.6° | 60.0° |
| C7 | C6 | C5 | C8 | 154.0° | 180.0° |
| C7 | C6 | C5 | C4 | 8.8° | 60.0° |
| C7 | C6 | C5 | H3 | 99.9° | 60.0° |
| C6 | C7 | H5 | H6 | 117.9° | 119.9° |
| C6 | C7 | C2 | H16 | 95.3° | 60.0° |
| C7 | C6 | O1 | H20 | 180.0° | 60.0° |
| C2 | C7 | C6 | C5 | 4.3° | 60.0° |
| C7 | C2 | C1 | C3 | 139.3° | 120.0° |
| C7 | C2 | C1 | H16 | 109.5° | 120.0° |
| C7 | C2 | C3 | H16 | 111.3° | 120.0° |
| C7 | C2 | C3 | C4 | 52.6° | 60.0° |
| C2 | C7 | C6 | H4 | 97.3° | 180.0° |
| C2 | C7 | H5 | H6 | 118.0° | 120.1° |
| C7 | C2 | C3 | H14 | 173.0° | 60.0° |
| C7 | C2 | C3 | H15 | 67.7° | 180.0° |
| C7 | C2 | C1 | H17 | 180.0° | 60.0° |
| C7 | C2 | C1 | H18 | 60.0° | 180.0° |
| C7 | C2 | C1 | H19 | 60.0° | 59.9° |
| C6 | C5 | C8 | O2 | 33.8° | 60.0° |
| C6 | C5 | C8 | C4 | 142.0° | 120.0° |
| C6 | C5 | C8 | H3 | 105.8° | 120.0° |
| C6 | C5 | C4 | H3 | 108.4° | 120.0° |
| C6 | C5 | C8 | C10 | 82.7° | 180.0° |
| C6 | C5 | C8 | C9 | 168.4° | 60.1° |
| C6 | C5 | C4 | C3 | 43.4° | 60.0° |
| C6 | C5 | C4 | H1 | 163.7° | 180.0° |
| C6 | C5 | C4 | H2 | 76.8° | 60.0° |
| C5 | C6 | C7 | H5 | 116.4° | 180.0° |
| C5 | C6 | C7 | H6 | 124.9° | 60.0° |
| C5 | C6 | O1 | H20 | 23.9° | 180.0° |
| C1 | C2 | C3 | H16 | 110.6° | 120.0° |
| C1 | C2 | C3 | C4 | 169.3° | NaN° |
| C1 | C2 | C7 | H5 | 84.2° | 60.0° |
| C1 | C2 | C7 | H6 | 34.5° | 60.0° |
| C1 | C2 | C3 | H14 | 48.9° | 60.0° |
| C1 | C2 | C3 | H15 | 70.4° | 60.0° |
| C2 | C1 | H17 | H18 | 120.0° | 120.0° |
| C2 | C1 | H17 | H19 | 120.0° | 120.0° |
| C2 | C1 | H18 | H19 | 120.0° | 120.0° |
| O2 | C8 | C5 | C10 | 116.6° | 120.0° |
| O2 | C8 | C5 | C9 | 134.6° | 120.0° |
| O2 | C8 | C5 | C4 | 175.8° | 60.0° |
| O2 | C8 | C10 | C9 | 115.7° | 120.0° |
| O2 | C8 | C5 | H3 | 72.0° | 180.0° |
| O2 | C8 | C10 | H7 | 180.0° | 180.0° |
| O2 | C8 | C10 | H8 | 60.0° | 60.0° |
| O2 | C8 | C10 | H9 | 60.0° | 60.0° |
| O2 | C8 | C9 | H10 | 180.0° | 60.0° |
| O2 | C8 | C9 | H11 | 60.0° | 59.9° |
| O2 | C8 | C9 | H12 | 60.0° | 180.0° |
| C2 | C3 | C4 | C5 | 65.8° | 60.0° |
| C2 | C3 | C4 | H14 | 120.4° | 120.0° |
| C2 | C3 | C4 | H15 | 120.4° | 120.0° |
| C2 | C3 | C4 | H1 | 173.9° | 180.0° |
| C2 | C3 | C4 | H2 | 54.5° | 60.0° |
| C3 | C2 | C7 | H5 | 137.3° | 180.0° |
| C3 | C2 | C7 | H6 | 104.0° | 60.0° |
| C2 | C3 | H14 | H15 | 118.9° | 120.0° |
| C3 | C2 | C1 | H17 | 40.7° | 60.0° |
| C3 | C2 | C1 | H18 | 160.7° | 60.0° |
| C3 | C2 | C1 | H19 | 79.3° | 179.9° |
| C8 | C5 | C4 | H3 | 112.2° | 120.0° |
| C5 | C8 | C10 | C9 | 118.7° | 119.9° |
| C8 | C5 | C4 | C3 | 177.2° | 180.0° |
| C8 | C5 | C4 | H1 | 56.9° | 60.0° |
| C8 | C5 | C4 | H2 | 62.5° | 60.0° |
| C8 | C5 | C6 | H4 | 104.4° | 60.0° |
| C5 | C8 | C10 | H7 | 54.4° | 60.0° |
| C5 | C8 | C10 | H8 | 174.4° | 180.0° |
| C5 | C8 | C10 | H9 | 65.7° | 60.0° |
| C5 | C8 | C9 | H10 | 41.8° | 60.1° |
| C5 | C8 | C9 | H11 | 78.2° | 180.0° |
| C5 | C8 | C9 | H12 | 161.8° | 60.0° |
| C5 | C8 | O2 | H13 | 180.0° | 179.9° |
| C4 | C5 | C8 | C10 | 59.2° | 60.0° |
| C4 | C5 | C8 | C9 | 49.6° | 180.0° |
| C5 | C4 | C3 | H1 | 120.3° | 120.0° |
| C5 | C4 | C3 | H2 | 120.3° | 120.0° |
| C5 | C4 | H1 | H2 | 119.1° | 120.0° |
| C4 | C5 | C6 | H4 | 110.4° | 180.0° |
| C5 | C4 | C3 | H14 | 173.9° | 60.0° |
| C5 | C4 | C3 | H15 | 54.6° | 180.0° |
| C10 | C8 | C5 | H3 | 171.5° | 60.0° |
| C8 | C10 | H7 | H8 | 120.0° | 120.0° |
| C8 | C10 | H7 | H9 | 120.0° | 120.0° |
| C8 | C10 | H8 | H9 | 120.0° | 120.0° |
| C10 | C8 | C9 | H10 | 68.1° | 180.0° |
| C10 | C8 | C9 | H11 | 171.9° | 60.1° |
| C10 | C8 | C9 | H12 | 51.9° | 60.0° |
| C10 | C8 | O2 | H13 | 65.0° | 60.1° |
| C9 | C8 | C5 | H3 | 62.6° | 60.0° |
| C9 | C8 | C10 | H7 | 64.3° | 60.0° |
| C9 | C8 | C10 | H8 | 55.7° | 60.0° |
| C9 | C8 | C10 | H9 | 175.6° | 179.9° |
| C8 | C9 | H10 | H11 | 120.0° | 119.9° |
| C8 | C9 | H10 | H12 | 120.0° | 120.0° |
| C8 | C9 | H11 | H12 | 120.0° | 120.0° |
| C9 | C8 | O2 | H13 | 43.9° | 59.9° |
| C3 | C4 | H1 | H2 | 119.1° | 120.0° |
| C3 | C4 | C5 | H3 | 65.0° | 60.0° |
| C4 | C3 | H14 | H15 | 118.9° | 120.0° |
| C4 | C3 | C2 | H16 | 58.6° | 60.0° |
| H1 | C4 | C5 | H3 | 55.3° | 60.0° |
| H1 | C4 | C3 | H14 | 53.6° | 60.0° |
| H1 | C4 | C3 | H15 | 65.7° | 60.0° |
| H2 | C4 | C5 | H3 | 174.7° | 180.0° |
| H2 | C4 | C3 | H14 | 65.8° | 180.0° |
| H2 | C4 | C3 | H15 | 174.9° | 60.0° |
| H3 | C5 | C6 | H4 | 1.7° | 60.0° |
| H4 | C6 | C7 | H5 | 142.1° | 60.0° |
| H4 | C6 | C7 | H6 | 23.4° | 60.0° |
| H4 | C6 | O1 | H20 | 76.9° | 60.0° |
| H5 | C7 | C2 | H16 | 25.4° | 60.0° |
| H6 | C7 | C2 | H16 | 144.1° | 180.0° |
| H7 | C10 | H8 | H9 | 120.0° | 119.9° |
| H10 | C9 | H11 | H12 | 120.0° | 120.0° |
| H14 | C3 | C2 | H16 | 61.7° | 180.0° |
| H15 | C3 | C2 | H16 | 179.0° | 60.0° |
| H16 | C2 | C1 | H17 | 70.5° | NaN° |
| H16 | C2 | C1 | H18 | 49.5° | 60.0° |
| H16 | C2 | C1 | H19 | 169.5° | 60.1° |
| H17 | C1 | H18 | H19 | 120.0° | 119.9° |
