1QW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OH2 | CH2 | sing | 1.43Å | 1.39Å | |
| CH2 | CH1 | sing | 1.53Å | 1.51Å | |
| CH2 | CH3 | sing | 1.53Å | 1.51Å | |
| OH3 | CH3 | sing | 1.43Å | 1.39Å | |
| CH1 | OH1 | sing | 1.45Å | 1.40Å | |
| OH1 | C1 | sing | 1.34Å | 1.40Å | |
| O1 | C1 | doub | 1.21Å | 1.21Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C11 | C12 | sing | 1.53Å | 1.51Å | |
| CH1 | H1 | sing | 1.09Å | 1.10Å | |
| CH1 | H2 | sing | 1.09Å | 1.10Å | |
| CH2 | H3 | sing | 1.09Å | 1.10Å | |
| CH3 | H4 | sing | 1.09Å | 1.10Å | |
| CH3 | H5 | sing | 1.09Å | 1.10Å | |
| OH2 | H6 | sing | 0.97Å | 0.95Å | |
| OH3 | H7 | sing | 0.97Å | 0.95Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C4 | H12 | sing | 1.09Å | 1.10Å | |
| C5 | H13 | sing | 1.09Å | 1.10Å | |
| C6 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C8 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å | |
| C10 | H20 | sing | 1.09Å | 1.10Å | |
| C11 | H21 | sing | 1.09Å | 1.10Å | |
| C12 | H22 | sing | 1.09Å | 1.10Å | |
| C12 | H23 | sing | 1.09Å | 1.10Å | |
| C12 | H24 | sing | 1.09Å | 1.10Å | |
| C6 | H25 | sing | 1.09Å | 1.10Å | |
| C7 | H26 | sing | 1.09Å | 1.10Å | |
| C10 | H27 | sing | 1.09Å | 1.10Å | |
| C11 | H28 | sing | 1.09Å | 1.10Å | |
| C4 | H29 | sing | 1.09Å | 1.10Å | |
| C5 | H30 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OH2 | CH2 | CH1 | 110.2° | 109.5° |
| OH2 | CH2 | CH3 | 111.6° | 109.5° |
| OH2 | CH2 | H3 | 109.1° | 109.5° |
| CH2 | OH2 | H6 | 109.5° | 114.0° |
| CH1 | CH2 | CH3 | 110.6° | 109.4° |
| CH2 | CH1 | OH1 | 117.4° | 109.5° |
| CH2 | CH1 | H1 | 107.5° | 109.5° |
| CH2 | CH1 | H2 | 107.5° | 109.5° |
| CH1 | CH2 | H3 | 107.6° | 109.4° |
| CH2 | CH3 | OH3 | 116.9° | 109.5° |
| CH3 | CH2 | H3 | 107.6° | 109.5° |
| CH2 | CH3 | H4 | 107.6° | 109.5° |
| CH2 | CH3 | H5 | 107.6° | 109.5° |
| OH3 | CH3 | H4 | 107.6° | 109.5° |
| OH3 | CH3 | H5 | 107.6° | 109.4° |
| CH3 | OH3 | H7 | 109.5° | 114.0° |
| CH1 | OH1 | C1 | 120.0° | 117.0° |
| OH1 | CH1 | H1 | 107.5° | 109.5° |
| OH1 | CH1 | H2 | 107.4° | 109.5° |
| OH1 | C1 | O1 | 117.6° | 120.0° |
| OH1 | C1 | C2 | 117.9° | 120.0° |
| O1 | C1 | C2 | 117.4° | 120.0° |
| C1 | C2 | C3 | 120.2° | 109.5° |
| C1 | C2 | H8 | 106.7° | 109.5° |
| C1 | C2 | H9 | 106.7° | 109.4° |
| C2 | C3 | C4 | 112.7° | 109.4° |
| C3 | C2 | H8 | 106.7° | 109.5° |
| C3 | C2 | H9 | 106.7° | 109.5° |
| C2 | C3 | H10 | 108.7° | 109.4° |
| C2 | C3 | H11 | 108.7° | 109.5° |
| C3 | C4 | C5 | 116.9° | 109.4° |
| C4 | C3 | H10 | 108.7° | 109.5° |
| C4 | C3 | H11 | 108.7° | 109.5° |
| C3 | C4 | H12 | 107.6° | 109.5° |
| C3 | C4 | H29 | 107.5° | 109.5° |
| C4 | C5 | C6 | 115.3° | 109.5° |
| C5 | C4 | H12 | 107.6° | 109.4° |
| C4 | C5 | H13 | 108.0° | 109.5° |
| C5 | C4 | H29 | 107.6° | 109.5° |
| C4 | C5 | H30 | 108.0° | 109.5° |
| C5 | C6 | C7 | 116.2° | 109.5° |
| C6 | C5 | H13 | 108.0° | 109.5° |
| C5 | C6 | H14 | 107.8° | 109.5° |
| C5 | C6 | H25 | 107.8° | 109.5° |
| C6 | C5 | H30 | 108.0° | 109.5° |
| C6 | C7 | C8 | 119.1° | 109.4° |
| C7 | C6 | H14 | 107.8° | 109.5° |
| C6 | C7 | H15 | 107.0° | 109.5° |
| C7 | C6 | H25 | 107.8° | 109.4° |
| C6 | C7 | H26 | 107.0° | 109.5° |
| C7 | C8 | C9 | 117.5° | 109.5° |
| C8 | C7 | H15 | 107.0° | 109.5° |
| C7 | C8 | H16 | 107.4° | 109.5° |
| C7 | C8 | H17 | 107.4° | 109.5° |
| C8 | C7 | H26 | 107.0° | 109.4° |
| C8 | C9 | C10 | 118.7° | 109.5° |
| C9 | C8 | H16 | 107.4° | 109.5° |
| C9 | C8 | H17 | 107.5° | 109.4° |
| C8 | C9 | H18 | 107.1° | 109.5° |
| C8 | C9 | H19 | 107.1° | 109.4° |
| C9 | C10 | C11 | 118.2° | 109.5° |
| C10 | C9 | H18 | 107.1° | 109.5° |
| C10 | C9 | H19 | 107.1° | 109.4° |
| C9 | C10 | H20 | 107.3° | 109.5° |
| C9 | C10 | H27 | 107.2° | 109.4° |
| C10 | C11 | C12 | 118.8° | 109.5° |
| C11 | C10 | H20 | 107.2° | 109.5° |
| C10 | C11 | H21 | 107.1° | 109.5° |
| C11 | C10 | H27 | 107.3° | 109.4° |
| C10 | C11 | H28 | 107.1° | 109.4° |
| C12 | C11 | H21 | 107.1° | 109.5° |
| C11 | C12 | H22 | 109.5° | 109.5° |
| C11 | C12 | H23 | 109.5° | 109.4° |
| C11 | C12 | H24 | 109.5° | 109.5° |
| C12 | C11 | H28 | 107.1° | 109.5° |
| H1 | CH1 | H2 | 109.5° | 109.5° |
| H4 | CH3 | H5 | 109.4° | 109.5° |
| H8 | C2 | H9 | 109.5° | 109.5° |
| H10 | C3 | H11 | 109.4° | 109.5° |
| H12 | C4 | H29 | 109.5° | 109.5° |
| H13 | C5 | H30 | 109.5° | 109.5° |
| H14 | C6 | H25 | 109.5° | 109.5° |
| H15 | C7 | H26 | 109.4° | 109.5° |
| H16 | C8 | H17 | 109.5° | 109.5° |
| H18 | C9 | H19 | 109.5° | 109.4° |
| H20 | C10 | H27 | 109.5° | 109.5° |
| H21 | C11 | H28 | 109.5° | 109.4° |
| H22 | C12 | H23 | 109.5° | 109.4° |
| H22 | C12 | H24 | 109.5° | 109.5° |
| H23 | C12 | H24 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OH2 | CH2 | CH1 | CH3 | 123.8° | 120.0° |
| OH2 | CH2 | CH1 | H3 | 118.9° | 120.0° |
| OH2 | CH2 | CH3 | H3 | 119.7° | 120.1° |
| OH2 | CH2 | CH3 | OH3 | 36.5° | 65.0° |
| OH2 | CH2 | CH1 | OH1 | 89.5° | 65.0° |
| OH2 | CH2 | CH1 | H1 | 31.6° | 55.0° |
| OH2 | CH2 | CH1 | H2 | 149.3° | 175.0° |
| OH2 | CH2 | CH3 | H4 | 157.6° | 175.0° |
| OH2 | CH2 | CH3 | H5 | 84.5° | 55.0° |
| CH1 | CH2 | CH3 | H3 | 117.3° | 119.9° |
| CH1 | CH2 | CH3 | OH3 | 159.6° | 175.0° |
| CH2 | CH1 | OH1 | H1 | 121.1° | 120.0° |
| CH2 | CH1 | OH1 | H2 | 121.2° | 120.0° |
| CH2 | CH1 | OH1 | C1 | 118.1° | 180.0° |
| CH2 | CH1 | H1 | H2 | 116.5° | 120.0° |
| CH1 | CH2 | CH3 | H4 | 79.3° | 55.0° |
| CH1 | CH2 | CH3 | H5 | 38.5° | 65.0° |
| CH1 | CH2 | OH2 | H6 | 180.0° | 60.0° |
| CH2 | CH3 | OH3 | H4 | 121.1° | 120.0° |
| CH2 | CH3 | OH3 | H5 | 121.1° | 120.0° |
| CH3 | CH2 | CH1 | OH1 | 146.6° | 175.0° |
| CH3 | CH2 | CH1 | H1 | 92.3° | 65.0° |
| CH3 | CH2 | CH1 | H2 | 25.5° | 55.0° |
| CH2 | CH3 | H4 | H5 | 116.6° | 120.0° |
| CH3 | CH2 | OH2 | H6 | 56.7° | 60.0° |
| CH2 | CH3 | OH3 | H7 | 180.0° | 180.0° |
| OH3 | CH3 | CH2 | H3 | 83.2° | 55.1° |
| OH3 | CH3 | H4 | H5 | 116.6° | 120.0° |
| CH1 | OH1 | C1 | O1 | 169.6° | 0.0° |
| CH1 | OH1 | C1 | C2 | 19.9° | 180.0° |
| OH1 | CH1 | H1 | H2 | 116.4° | 120.0° |
| OH1 | CH1 | CH2 | H3 | 29.4° | 55.0° |
| OH1 | C1 | O1 | C2 | 149.8° | 180.0° |
| OH1 | C1 | C2 | C3 | 167.4° | 180.0° |
| C1 | OH1 | CH1 | H1 | 120.7° | 60.0° |
| C1 | OH1 | CH1 | H2 | 3.0° | 60.0° |
| OH1 | C1 | C2 | H8 | 71.1° | 60.0° |
| OH1 | C1 | C2 | H9 | 45.9° | 60.0° |
| O1 | C1 | C2 | C3 | 42.9° | 0.0° |
| O1 | C1 | C2 | H8 | 78.6° | 120.0° |
| O1 | C1 | C2 | H9 | 164.4° | 120.0° |
| C1 | C2 | C3 | H8 | 121.5° | 120.0° |
| C1 | C2 | C3 | H9 | 121.5° | 120.0° |
| C1 | C2 | C3 | C4 | 109.9° | 180.0° |
| C1 | C2 | H8 | H9 | 115.2° | 119.9° |
| C1 | C2 | C3 | H10 | 10.6° | 60.0° |
| C1 | C2 | C3 | H11 | 129.6° | 60.0° |
| C2 | C3 | C4 | H10 | 120.5° | 119.9° |
| C2 | C3 | C4 | H11 | 120.5° | 120.0° |
| C2 | C3 | C4 | C5 | 118.6° | 180.0° |
| C3 | C2 | H8 | H9 | 115.1° | 120.1° |
| C2 | C3 | H10 | H11 | 118.5° | 120.0° |
| C2 | C3 | C4 | H12 | 2.5° | 60.0° |
| C2 | C3 | C4 | H29 | 120.3° | 60.0° |
| C3 | C4 | C5 | H12 | 121.1° | 120.0° |
| C3 | C4 | C5 | H29 | 121.1° | 120.0° |
| C3 | C4 | C5 | C6 | 178.8° | 180.0° |
| C4 | C3 | C2 | H8 | 128.6° | 60.0° |
| C4 | C3 | C2 | H9 | 11.6° | 60.0° |
| C4 | C3 | H10 | H11 | 118.5° | 120.1° |
| C3 | C4 | H12 | H29 | 116.6° | 120.1° |
| C3 | C4 | C5 | H13 | 57.9° | 60.0° |
| C3 | C4 | C5 | H30 | 60.4° | 60.0° |
| C4 | C5 | C6 | H13 | 120.8° | 120.0° |
| C4 | C5 | C6 | H30 | 120.9° | 120.1° |
| C4 | C5 | C6 | C7 | 144.4° | 180.0° |
| C5 | C4 | C3 | H10 | 120.9° | 60.1° |
| C5 | C4 | C3 | H11 | 1.9° | 60.0° |
| C5 | C4 | H12 | H29 | 116.6° | 120.0° |
| C4 | C5 | H13 | H30 | 117.4° | 120.1° |
| C4 | C5 | C6 | H14 | 94.6° | 60.0° |
| C4 | C5 | C6 | H25 | 23.5° | 60.0° |
| C5 | C6 | C7 | H14 | 121.0° | 120.0° |
| C5 | C6 | C7 | H25 | 121.0° | 120.0° |
| C5 | C6 | C7 | C8 | 167.3° | 180.0° |
| C6 | C5 | C4 | H12 | 60.2° | 60.0° |
| C6 | C5 | H13 | H30 | 117.3° | 120.0° |
| C5 | C6 | H14 | H25 | 116.9° | 120.0° |
| C5 | C6 | C7 | H15 | 71.4° | 60.0° |
| C5 | C6 | C7 | H26 | 45.9° | 60.1° |
| C6 | C5 | C4 | H29 | 57.7° | 60.0° |
| C6 | C7 | C8 | H15 | 121.4° | 120.0° |
| C6 | C7 | C8 | H26 | 121.4° | 120.0° |
| C6 | C7 | C8 | C9 | 139.1° | 180.0° |
| C7 | C6 | C5 | H13 | 23.6° | 60.0° |
| C7 | C6 | H14 | H25 | 116.9° | 120.0° |
| C6 | C7 | H15 | H26 | 115.6° | 120.0° |
| C6 | C7 | C8 | H16 | 18.0° | 60.0° |
| C6 | C7 | C8 | H17 | 99.7° | 60.1° |
| C7 | C6 | C5 | H30 | 94.7° | 60.0° |
| C7 | C8 | C9 | H16 | 121.1° | 120.1° |
| C7 | C8 | C9 | H17 | 121.2° | 119.9° |
| C7 | C8 | C9 | C10 | 152.2° | 180.0° |
| C8 | C7 | C6 | H14 | 46.3° | 59.9° |
| C8 | C7 | H15 | H26 | 115.7° | 119.9° |
| C7 | C8 | H16 | H17 | 116.4° | 120.0° |
| C7 | C8 | C9 | H18 | 30.9° | 59.9° |
| C7 | C8 | C9 | H19 | 86.5° | 60.0° |
| C8 | C7 | C6 | H25 | 71.8° | 60.1° |
| C8 | C9 | C10 | H18 | 121.3° | 120.1° |
| C8 | C9 | C10 | H19 | 121.3° | 120.0° |
| C8 | C9 | C10 | C11 | 68.3° | 180.0° |
| C9 | C8 | C7 | H15 | 99.5° | 59.9° |
| C9 | C8 | H16 | H17 | 116.4° | 120.0° |
| C8 | C9 | H18 | H19 | 115.8° | 119.9° |
| C8 | C9 | C10 | H20 | 170.5° | 59.9° |
| C9 | C8 | C7 | H26 | 17.8° | 60.1° |
| C8 | C9 | C10 | H27 | 52.9° | 60.1° |
| C9 | C10 | C11 | H20 | 121.2° | 120.1° |
| C9 | C10 | C11 | H27 | 121.2° | 119.9° |
| C9 | C10 | C11 | C12 | 171.1° | 180.0° |
| C10 | C9 | C8 | H16 | 86.7° | 59.9° |
| C10 | C9 | C8 | H17 | 31.0° | 60.1° |
| C10 | C9 | H18 | H19 | 115.8° | 120.0° |
| C9 | C10 | H20 | H27 | 116.1° | 120.0° |
| C9 | C10 | C11 | H21 | 67.5° | 59.9° |
| C9 | C10 | C11 | H28 | 49.8° | 60.0° |
| C10 | C11 | C12 | H21 | 121.3° | 120.1° |
| C10 | C11 | C12 | H28 | 121.3° | 120.0° |
| C11 | C10 | C9 | H18 | 53.0° | 59.9° |
| C11 | C10 | C9 | H19 | 170.4° | 60.0° |
| C11 | C10 | H20 | H27 | 116.1° | 120.0° |
| C10 | C11 | H21 | H28 | 115.8° | 119.9° |
| C10 | C11 | C12 | H22 | 180.0° | 59.9° |
| C10 | C11 | C12 | H23 | 60.0° | 60.0° |
| C10 | C11 | C12 | H24 | 60.0° | 179.9° |
| C12 | C11 | C10 | H20 | 49.9° | 60.0° |
| C12 | C11 | H21 | H28 | 115.8° | 120.0° |
| C11 | C12 | H22 | H23 | 120.0° | 119.9° |
| C11 | C12 | H22 | H24 | 120.0° | 120.0° |
| C11 | C12 | H23 | H24 | 120.0° | 120.1° |
| C12 | C11 | C10 | H27 | 67.6° | 60.0° |
| H1 | CH1 | CH2 | H3 | 150.5° | 175.0° |
| H2 | CH1 | CH2 | H3 | 91.8° | 65.0° |
| H3 | CH2 | CH3 | H4 | 37.9° | 64.9° |
| H3 | CH2 | CH3 | H5 | 155.8° | 175.0° |
| H3 | CH2 | OH2 | H6 | 62.0° | 180.0° |
| H4 | CH3 | OH3 | H7 | 58.9° | 60.0° |
| H5 | CH3 | OH3 | H7 | 58.9° | 60.0° |
| H8 | C2 | C3 | H10 | 110.9° | 180.0° |
| H8 | C2 | C3 | H11 | 8.1° | 60.0° |
| H9 | C2 | C3 | H10 | 132.1° | 60.0° |
| H9 | C2 | C3 | H11 | 108.9° | 179.9° |
| H10 | C3 | C4 | H12 | 118.0° | 180.0° |
| H10 | C3 | C4 | H29 | 0.2° | 59.9° |
| H11 | C3 | C4 | H12 | 123.0° | 60.0° |
| H11 | C3 | C4 | H29 | 119.2° | 180.0° |
| H12 | C4 | C5 | H13 | 178.9° | 180.0° |
| H12 | C4 | C5 | H30 | 60.7° | 60.0° |
| H13 | C5 | C6 | H14 | 144.6° | 180.0° |
| H13 | C5 | C6 | H25 | 97.4° | 60.0° |
| H13 | C5 | C4 | H29 | 63.2° | 60.0° |
| H14 | C6 | C7 | H15 | 167.6° | 180.0° |
| H14 | C6 | C7 | H26 | 75.1° | 60.0° |
| H14 | C6 | C5 | H30 | 26.3° | 60.0° |
| H15 | C7 | C8 | H16 | 139.4° | 180.0° |
| H15 | C7 | C8 | H17 | 21.7° | 60.0° |
| H15 | C7 | C6 | H25 | 49.6° | 60.0° |
| H16 | C8 | C9 | H18 | 152.0° | 180.0° |
| H16 | C8 | C9 | H19 | 34.6° | 60.0° |
| H16 | C8 | C7 | H26 | 103.4° | 60.0° |
| H17 | C8 | C9 | H18 | 90.3° | 60.0° |
| H17 | C8 | C9 | H19 | 152.3° | 180.0° |
| H17 | C8 | C7 | H26 | 138.9° | 180.0° |
| H18 | C9 | C10 | H20 | 68.2° | 180.0° |
| H18 | C9 | C10 | H27 | 174.2° | 60.0° |
| H19 | C9 | C10 | H20 | 49.2° | 60.0° |
| H19 | C9 | C10 | H27 | 68.4° | 180.0° |
| H20 | C10 | C11 | H21 | 171.2° | 180.0° |
| H20 | C10 | C11 | H28 | 71.4° | 60.0° |
| H21 | C11 | C12 | H22 | 58.7° | 180.0° |
| H21 | C11 | C12 | H23 | 178.7° | 60.1° |
| H21 | C11 | C12 | H24 | 61.3° | 60.0° |
| H21 | C11 | C10 | H27 | 53.7° | 60.0° |
| H22 | C12 | H23 | H24 | 120.0° | 120.0° |
| H22 | C12 | C11 | H28 | 58.7° | 60.1° |
| H23 | C12 | C11 | H28 | 61.3° | 179.9° |
| H24 | C12 | C11 | H28 | 178.7° | 59.9° |
| H25 | C6 | C7 | H26 | 166.8° | 180.0° |
| H25 | C6 | C5 | H30 | 144.3° | 179.9° |
| H27 | C10 | C11 | H28 | 171.0° | 180.0° |
| H29 | C4 | C5 | H30 | 178.5° | 180.0° |
