2LE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | sing | 1.43Å | 1.42Å | |
| H1 | C1 | sing | 1.09Å | 1.10Å | |
| C1 | C2 | sing | 1.54Å | 1.51Å | |
| C1 | O4 | sing | 1.43Å | 1.42Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| H12 | C2 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.55Å | 1.51Å | |
| H3 | C3 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.55Å | 1.54Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| O4 | C4 | sing | 1.44Å | 1.41Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.53Å | 1.55Å | |
| H25 | C5 | sing | 1.09Å | 1.10Å | |
| C5 | H15 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C6 | H16 | sing | 1.09Å | 1.10Å | |
| C6 | H26 | sing | 1.09Å | 1.10Å | |
| C6 | C7 | sing | 1.53Å | 1.54Å | |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| C7 | H17 | sing | 1.09Å | 1.10Å | |
| C7 | H27 | sing | 1.09Å | 1.10Å | |
| C9 | C8 | sing | 1.53Å | 1.53Å | |
| H18 | C8 | sing | 1.09Å | 1.10Å | |
| C8 | H28 | sing | 1.09Å | 1.10Å | |
| H19 | C9 | sing | 1.09Å | 1.10Å | |
| C9 | H29 | sing | 1.09Å | 1.10Å | |
| C9 | H39 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | H1 | 112.9° | 109.9° |
| O1 | C1 | C2 | 112.6° | 109.9° |
| O1 | C1 | O4 | 100.3° | 109.8° |
| C1 | O1 | HO1 | 109.5° | 114.0° |
| H1 | C1 | C2 | 106.0° | 109.9° |
| H1 | C1 | O4 | 117.3° | 109.8° |
| C2 | C1 | O4 | 107.8° | 107.6° |
| C1 | C2 | H12 | 111.5° | 110.9° |
| C1 | C2 | H22 | 111.5° | 110.9° |
| C1 | C2 | C3 | 103.4° | 102.3° |
| C1 | O4 | C4 | 109.8° | 110.0° |
| H12 | C2 | H22 | 107.4° | 110.7° |
| H12 | C2 | C3 | 111.6° | 111.0° |
| H22 | C2 | C3 | 111.5° | 110.8° |
| C2 | C3 | H3 | 112.0° | 111.1° |
| C2 | C3 | C4 | 102.1° | 101.0° |
| C2 | C3 | H3A | 112.0° | 111.1° |
| H3 | C3 | C4 | 112.0° | 111.1° |
| H3 | C3 | H3A | 106.8° | 111.0° |
| C4 | C3 | H3A | 112.0° | 111.1° |
| C3 | C4 | O4 | 106.6° | 105.1° |
| C3 | C4 | H4 | 106.1° | 110.3° |
| C3 | C4 | C5 | 117.1° | 110.3° |
| O4 | C4 | H4 | 114.6° | 110.3° |
| O4 | C4 | C5 | 109.1° | 110.4° |
| H4 | C4 | C5 | 103.5° | 110.3° |
| C4 | C5 | H25 | 108.3° | 109.4° |
| C4 | C5 | H15 | 108.4° | 109.5° |
| C4 | C5 | C6 | 112.9° | 109.5° |
| H25 | C5 | H15 | 110.6° | 109.5° |
| H25 | C5 | C6 | 108.4° | 109.5° |
| H15 | C5 | C6 | 108.3° | 109.5° |
| C5 | C6 | H16 | 108.4° | 109.4° |
| C5 | C6 | H26 | 108.5° | 109.5° |
| C5 | C6 | C7 | 112.6° | 109.5° |
| H16 | C6 | H26 | 110.5° | 109.4° |
| H16 | C6 | C7 | 108.4° | 109.5° |
| H26 | C6 | C7 | 108.4° | 109.5° |
| C6 | C7 | C8 | 116.2° | 109.5° |
| C6 | C7 | H17 | 107.3° | 109.4° |
| C6 | C7 | H27 | 107.3° | 109.5° |
| C8 | C7 | H17 | 107.3° | 109.5° |
| C8 | C7 | H27 | 107.3° | 109.5° |
| C7 | C8 | C9 | 115.3° | 109.5° |
| C7 | C8 | H18 | 107.6° | 109.4° |
| C7 | C8 | H28 | 107.6° | 109.5° |
| H17 | C7 | H27 | 111.6° | 109.5° |
| C9 | C8 | H18 | 107.6° | 109.5° |
| C9 | C8 | H28 | 107.6° | 109.5° |
| C8 | C9 | H19 | 109.5° | 109.5° |
| C8 | C9 | H29 | 109.5° | 109.4° |
| C8 | C9 | H39 | 109.5° | 109.5° |
| H18 | C8 | H28 | 111.3° | 109.5° |
| H19 | C9 | H29 | 109.5° | 109.5° |
| H19 | C9 | H39 | 109.5° | 109.5° |
| H29 | C9 | H39 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | H1 | C2 | 123.7° | 121.0° |
| O1 | C1 | H1 | O4 | 115.8° | 120.9° |
| O1 | C1 | C2 | O4 | 109.7° | 119.5° |
| O1 | C1 | C2 | H12 | 152.9° | 100.7° |
| O1 | C1 | C2 | H22 | 32.9° | 22.7° |
| O1 | C1 | C2 | C3 | 87.1° | 140.9° |
| O1 | C1 | O4 | C4 | 114.0° | 117.8° |
| H1 | C1 | C2 | O4 | 126.4° | 119.5° |
| H1 | C1 | O1 | HO1 | 60.0° | 59.0° |
| H1 | C1 | C2 | H12 | 29.0° | 20.3° |
| H1 | C1 | C2 | H22 | 91.0° | 143.7° |
| H1 | C1 | C2 | C3 | 149.0° | 98.1° |
| H1 | C1 | O4 | C4 | 123.4° | 121.3° |
| C2 | C1 | O1 | HO1 | 180.0° | 180.0° |
| C1 | C2 | H12 | H22 | 122.4° | 123.5° |
| C1 | C2 | H12 | C3 | 115.1° | 112.9° |
| C1 | C2 | H22 | C3 | 115.1° | 112.8° |
| C1 | C2 | C3 | H3 | 150.6° | 83.8° |
| C1 | C2 | C3 | C4 | 30.6° | 34.2° |
| C1 | C2 | C3 | H3A | 89.4° | 152.1° |
| C2 | C1 | O4 | C4 | 4.0° | 1.8° |
| O4 | C1 | O1 | HO1 | 65.6° | 61.8° |
| O4 | C1 | C2 | H12 | 97.4° | 139.7° |
| O4 | C1 | C2 | H22 | 142.6° | 96.8° |
| O4 | C1 | C2 | C3 | 22.6° | 21.4° |
| C1 | O4 | C4 | C3 | 16.2° | 24.5° |
| C1 | O4 | C4 | H4 | 133.3° | 94.4° |
| C1 | O4 | C4 | C5 | 111.2° | 143.4° |
| H12 | C2 | H22 | C3 | 122.5° | 123.7° |
| H12 | C2 | C3 | H3 | 30.6° | 34.5° |
| H12 | C2 | C3 | C4 | 89.4° | 152.4° |
| H12 | C2 | C3 | H3A | 150.6° | 89.7° |
| H22 | C2 | C3 | H3 | 89.4° | 158.0° |
| H22 | C2 | C3 | C4 | 150.6° | 84.0° |
| H22 | C2 | C3 | H3A | 30.6° | 33.9° |
| C2 | C3 | H3 | C4 | 114.0° | 111.6° |
| C2 | C3 | H3 | H3A | 123.0° | 124.2° |
| C2 | C3 | C4 | H3A | 120.0° | 117.9° |
| C2 | C3 | C4 | O4 | 29.5° | 36.5° |
| C2 | C3 | C4 | H4 | 152.0° | 82.4° |
| C2 | C3 | C4 | C5 | 93.0° | 155.5° |
| H3 | C3 | C4 | H3A | 120.0° | 124.1° |
| H3 | C3 | C4 | O4 | 149.4° | 81.5° |
| H3 | C3 | C4 | H4 | 88.0° | 159.6° |
| H3 | C3 | C4 | C5 | 27.0° | 37.5° |
| C3 | C4 | O4 | H4 | 117.1° | 118.9° |
| C3 | C4 | O4 | C5 | 127.3° | 118.9° |
| C3 | C4 | H4 | C5 | 123.9° | 122.1° |
| C3 | C4 | C5 | H25 | 147.4° | 55.0° |
| C3 | C4 | C5 | H15 | 27.4° | 65.0° |
| C3 | C4 | C5 | C6 | 92.6° | 175.0° |
| H3A | C3 | C4 | O4 | 90.6° | 154.4° |
| H3A | C3 | C4 | H4 | 32.0° | 35.5° |
| H3A | C3 | C4 | C5 | 147.0° | 86.6° |
| O4 | C4 | H4 | C5 | 118.7° | 122.2° |
| O4 | C4 | C5 | H25 | 26.2° | 170.7° |
| O4 | C4 | C5 | H15 | 93.8° | 50.7° |
| O4 | C4 | C5 | C6 | 146.2° | 69.3° |
| H4 | C4 | C5 | H25 | 96.2° | 67.1° |
| H4 | C4 | C5 | H15 | 143.8° | 172.9° |
| H4 | C4 | C5 | C6 | 23.8° | 52.9° |
| C4 | C5 | H25 | H15 | 118.6° | 120.0° |
| C4 | C5 | H25 | C6 | 122.8° | 120.0° |
| C4 | C5 | H15 | C6 | 122.8° | 120.0° |
| C4 | C5 | C6 | H16 | 80.7° | 59.9° |
| C4 | C5 | C6 | H26 | 39.2° | 60.0° |
| C4 | C5 | C6 | C7 | 159.3° | 180.0° |
| H25 | C5 | H15 | C6 | 118.6° | 120.0° |
| H25 | C5 | C6 | H16 | 159.3° | 60.0° |
| H25 | C5 | C6 | H26 | 80.8° | 180.0° |
| H25 | C5 | C6 | C7 | 39.3° | 60.0° |
| H15 | C5 | C6 | H16 | 39.3° | 180.0° |
| H15 | C5 | C6 | H26 | 159.2° | 60.0° |
| H15 | C5 | C6 | C7 | 80.7° | 60.0° |
| C5 | C6 | H16 | H26 | 118.7° | 120.0° |
| C5 | C6 | H16 | C7 | 122.6° | 120.0° |
| C5 | C6 | H26 | C7 | 122.6° | 120.1° |
| C5 | C6 | C7 | C8 | 50.2° | 180.0° |
| C5 | C6 | C7 | H17 | 170.2° | 60.0° |
| C5 | C6 | C7 | H27 | 69.8° | 60.0° |
| H16 | C6 | H26 | C7 | 118.7° | 120.0° |
| H16 | C6 | C7 | C8 | 69.8° | 60.0° |
| H16 | C6 | C7 | H17 | 50.2° | 180.0° |
| H16 | C6 | C7 | H27 | 170.2° | 60.0° |
| H26 | C6 | C7 | C8 | 170.2° | 59.9° |
| H26 | C6 | C7 | H17 | 69.8° | 60.1° |
| H26 | C6 | C7 | H27 | 50.2° | 179.9° |
| C6 | C7 | C8 | H17 | 120.0° | 120.0° |
| C6 | C7 | C8 | H27 | 120.0° | 120.0° |
| C6 | C7 | H17 | H27 | 117.2° | 120.0° |
| C6 | C7 | C8 | C9 | 83.7° | 180.0° |
| C6 | C7 | C8 | H18 | 36.3° | 60.0° |
| C6 | C7 | C8 | H28 | 156.3° | 60.0° |
| C8 | C7 | H17 | H27 | 117.2° | 120.0° |
| C7 | C8 | C9 | H18 | 120.0° | 120.0° |
| C7 | C8 | C9 | H28 | 120.0° | 120.0° |
| C7 | C8 | H18 | H28 | 117.6° | 120.0° |
| C7 | C8 | C9 | H19 | 180.0° | 180.0° |
| C7 | C8 | C9 | H29 | 60.0° | 60.0° |
| C7 | C8 | C9 | H39 | 60.0° | 59.9° |
| H17 | C7 | C8 | C9 | 156.3° | 60.0° |
| H17 | C7 | C8 | H18 | 83.6° | 180.0° |
| H17 | C7 | C8 | H28 | 36.4° | 60.0° |
| H27 | C7 | C8 | C9 | 36.3° | 60.0° |
| H27 | C7 | C8 | H18 | 156.3° | 60.0° |
| H27 | C7 | C8 | H28 | 83.7° | 180.0° |
| C9 | C8 | H18 | H28 | 117.6° | 120.0° |
| C8 | C9 | H19 | H29 | 120.0° | 119.9° |
| C8 | C9 | H19 | H39 | 120.0° | 120.1° |
| C8 | C9 | H29 | H39 | 120.0° | 120.0° |
| H18 | C8 | C9 | H19 | 60.0° | 60.0° |
| H18 | C8 | C9 | H29 | 180.0° | 180.0° |
| H18 | C8 | C9 | H39 | 60.0° | 60.0° |
| H28 | C8 | C9 | H19 | 60.0° | 60.0° |
| H28 | C8 | C9 | H29 | 60.0° | 60.0° |
| H28 | C8 | C9 | H39 | 180.0° | 180.0° |
| H19 | C9 | H29 | H39 | 120.0° | 120.1° |
