A1KD0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.21Å | 1.25Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C1 | O2 | sing | 1.34Å | 1.24Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C4 | C5 | sing | 1.51Å | 1.49Å | |
| C5 | C6 | doub | 1.31Å | 1.32Å | |
| C7 | C6 | sing | 1.51Å | 1.49Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C9 | C8 | sing | 1.53Å | 1.51Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C11 | C12 | sing | 1.53Å | 1.51Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| O2 | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 118.5° | 120.0° |
| O1 | C1 | O2 | 122.5° | 120.0° |
| C2 | C1 | O2 | 119.0° | 120.0° |
| C1 | C2 | C3 | 114.4° | 109.5° |
| C1 | C2 | H1 | 108.2° | 109.5° |
| C1 | C2 | H2 | 108.2° | 109.5° |
| C1 | O2 | H22 | 109.5° | 117.0° |
| C2 | C3 | C4 | 112.8° | 109.5° |
| C3 | C2 | H1 | 108.3° | 109.5° |
| C3 | C2 | H2 | 108.2° | 109.5° |
| C2 | C3 | H3 | 108.7° | 109.5° |
| C2 | C3 | H4 | 108.6° | 109.4° |
| C3 | C4 | C5 | 114.4° | 109.5° |
| C4 | C3 | H3 | 108.6° | 109.5° |
| C4 | C3 | H4 | 108.6° | 109.5° |
| C3 | C4 | H5 | 108.2° | 109.5° |
| C3 | C4 | H6 | 108.2° | 109.5° |
| C4 | C5 | C6 | 126.0° | 120.0° |
| C5 | C4 | H5 | 108.2° | 109.5° |
| C5 | C4 | H6 | 108.2° | 109.4° |
| C4 | C5 | H7 | 117.0° | 120.0° |
| C5 | C6 | C7 | 129.2° | 120.0° |
| C6 | C5 | H7 | 117.0° | 120.0° |
| C5 | C6 | H8 | 115.4° | 120.0° |
| C6 | C7 | C8 | 109.9° | 109.5° |
| C7 | C6 | H8 | 115.4° | 120.0° |
| C6 | C7 | H9 | 109.4° | 109.4° |
| C6 | C7 | H10 | 109.4° | 109.5° |
| C7 | C8 | C9 | 116.6° | 109.5° |
| C8 | C7 | H9 | 109.4° | 109.5° |
| C8 | C7 | H10 | 109.3° | 109.5° |
| C7 | C8 | H11 | 107.6° | 109.4° |
| C7 | C8 | H12 | 107.7° | 109.5° |
| C8 | C9 | C10 | 111.6° | 109.5° |
| C9 | C8 | H11 | 107.7° | 109.5° |
| C9 | C8 | H12 | 107.7° | 109.5° |
| C8 | C9 | H13 | 108.9° | 109.4° |
| C8 | C9 | H14 | 108.9° | 109.5° |
| C9 | C10 | C11 | 115.3° | 109.4° |
| C10 | C9 | H13 | 108.9° | 109.5° |
| C10 | C9 | H14 | 108.9° | 109.5° |
| C9 | C10 | H15 | 108.0° | 109.4° |
| C9 | C10 | H16 | 108.0° | 109.5° |
| C10 | C11 | C12 | 113.5° | 109.4° |
| C11 | C10 | H15 | 108.0° | 109.5° |
| C11 | C10 | H16 | 108.0° | 109.5° |
| C10 | C11 | H17 | 108.5° | 109.5° |
| C10 | C11 | H18 | 108.5° | 109.5° |
| C12 | C11 | H17 | 108.4° | 109.5° |
| C12 | C11 | H18 | 108.4° | 109.4° |
| C11 | C12 | H19 | 109.5° | 109.5° |
| C11 | C12 | H20 | 109.4° | 109.4° |
| C11 | C12 | H21 | 109.5° | 109.5° |
| H1 | C2 | H2 | 109.5° | 109.4° |
| H3 | C3 | H4 | 109.5° | 109.5° |
| H5 | C4 | H6 | 109.5° | 109.5° |
| H9 | C7 | H10 | 109.5° | 109.5° |
| H11 | C8 | H12 | 109.5° | 109.5° |
| H13 | C9 | H14 | 109.5° | 109.5° |
| H15 | C10 | H16 | 109.5° | 109.5° |
| H17 | C11 | H18 | 109.5° | 109.5° |
| H19 | C12 | H20 | 109.5° | 109.5° |
| H19 | C12 | H21 | 109.5° | 109.5° |
| H20 | C12 | H21 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | O2 | 177.6° | 179.6° |
| O1 | C1 | C2 | C3 | 83.6° | 0.3° |
| O1 | C1 | C2 | H1 | 37.1° | 120.3° |
| O1 | C1 | C2 | H2 | 155.7° | 119.7° |
| O1 | C1 | O2 | H22 | 0.0° | 0.4° |
| C1 | C2 | C3 | H1 | 120.7° | 120.0° |
| C1 | C2 | C3 | H2 | 120.7° | 120.1° |
| C1 | C2 | C3 | C4 | 177.3° | 180.0° |
| C1 | C2 | H1 | H2 | 117.8° | 120.0° |
| C1 | C2 | C3 | H3 | 62.2° | 60.0° |
| C1 | C2 | C3 | H4 | 56.8° | 60.0° |
| C2 | C1 | O2 | H22 | 177.5° | 180.0° |
| O2 | C1 | C2 | C3 | 98.8° | 179.9° |
| O2 | C1 | C2 | H1 | 140.5° | 60.0° |
| O2 | C1 | C2 | H2 | 21.9° | 59.9° |
| C2 | C3 | C4 | H3 | 120.5° | 120.0° |
| C2 | C3 | C4 | H4 | 120.5° | 120.0° |
| C2 | C3 | C4 | C5 | 160.6° | 180.0° |
| C3 | C2 | H1 | H2 | 117.8° | 120.0° |
| C2 | C3 | H3 | H4 | 118.5° | 119.9° |
| C2 | C3 | C4 | H5 | 78.7° | 60.0° |
| C2 | C3 | C4 | H6 | 39.9° | 60.0° |
| C3 | C4 | C5 | H5 | 120.7° | 120.0° |
| C3 | C4 | C5 | H6 | 120.7° | 120.0° |
| C3 | C4 | C5 | C6 | 130.6° | 127.6° |
| C4 | C3 | C2 | H1 | 56.6° | 60.0° |
| C4 | C3 | C2 | H2 | 62.0° | 60.0° |
| C4 | C3 | H3 | H4 | 118.5° | 120.0° |
| C3 | C4 | H5 | H6 | 117.8° | 120.0° |
| C3 | C4 | C5 | H7 | 49.5° | 52.3° |
| C4 | C5 | C6 | H7 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.4° | 7.6° |
| C5 | C4 | C3 | H3 | 40.1° | 60.0° |
| C5 | C4 | C3 | H4 | 78.9° | 60.1° |
| C5 | C4 | H5 | H6 | 117.8° | 120.0° |
| C4 | C5 | C6 | H8 | 179.7° | 172.4° |
| C5 | C6 | C7 | H8 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 177.2° | 126.4° |
| C6 | C5 | C4 | H5 | 108.7° | 7.6° |
| C6 | C5 | C4 | H6 | 9.8° | 112.4° |
| C5 | C6 | C7 | H9 | 57.1° | 113.7° |
| C5 | C6 | C7 | H10 | 62.8° | 6.3° |
| C6 | C7 | C8 | H9 | 120.1° | 120.0° |
| C6 | C7 | C8 | H10 | 120.1° | 120.0° |
| C6 | C7 | C8 | C9 | 173.4° | 180.0° |
| C7 | C6 | C5 | H7 | 179.7° | 172.5° |
| C6 | C7 | H9 | H10 | 119.8° | 120.0° |
| C6 | C7 | C8 | H11 | 52.4° | 60.0° |
| C6 | C7 | C8 | H12 | 65.6° | 60.0° |
| C7 | C8 | C9 | H11 | 121.0° | 119.9° |
| C7 | C8 | C9 | H12 | 121.0° | 120.0° |
| C7 | C8 | C9 | C10 | 162.5° | 180.0° |
| C8 | C7 | C6 | H8 | 2.8° | 53.6° |
| C8 | C7 | H9 | H10 | 119.8° | 120.0° |
| C7 | C8 | H11 | H12 | 116.8° | 120.0° |
| C7 | C8 | C9 | H13 | 42.2° | 60.0° |
| C7 | C8 | C9 | H14 | 77.1° | 60.0° |
| C8 | C9 | C10 | H13 | 120.3° | 119.9° |
| C8 | C9 | C10 | H14 | 120.3° | 120.1° |
| C8 | C9 | C10 | C11 | 54.1° | 180.0° |
| C9 | C8 | C7 | H9 | 66.5° | 60.1° |
| C9 | C8 | C7 | H10 | 53.4° | 59.9° |
| C9 | C8 | H11 | H12 | 116.8° | 120.1° |
| C8 | C9 | H13 | H14 | 119.0° | 120.0° |
| C8 | C9 | C10 | H15 | 66.7° | 60.1° |
| C8 | C9 | C10 | H16 | 175.0° | 59.9° |
| C9 | C10 | C11 | H15 | 120.8° | 119.9° |
| C9 | C10 | C11 | H16 | 120.8° | 120.0° |
| C9 | C10 | C11 | C12 | 175.1° | 180.0° |
| C10 | C9 | C8 | H11 | 76.4° | 60.1° |
| C10 | C9 | C8 | H12 | 41.5° | 60.0° |
| C10 | C9 | H13 | H14 | 119.0° | 120.0° |
| C9 | C10 | H15 | H16 | 117.4° | 120.0° |
| C9 | C10 | C11 | H17 | 64.3° | 60.1° |
| C9 | C10 | C11 | H18 | 54.5° | 60.0° |
| C10 | C11 | C12 | H17 | 120.6° | 120.0° |
| C10 | C11 | C12 | H18 | 120.6° | 120.0° |
| C11 | C10 | C9 | H13 | 174.4° | 60.0° |
| C11 | C10 | C9 | H14 | 66.2° | 60.0° |
| C11 | C10 | H15 | H16 | 117.4° | 120.1° |
| C10 | C11 | H17 | H18 | 118.2° | 120.1° |
| C10 | C11 | C12 | H19 | 180.0° | 60.0° |
| C10 | C11 | C12 | H20 | 60.0° | 60.0° |
| C10 | C11 | C12 | H21 | 60.0° | 180.0° |
| C12 | C11 | C10 | H15 | 54.3° | 60.0° |
| C12 | C11 | C10 | H16 | 64.1° | 60.0° |
| C12 | C11 | H17 | H18 | 118.2° | 120.0° |
| C11 | C12 | H19 | H20 | 120.0° | 120.0° |
| C11 | C12 | H19 | H21 | 120.0° | 120.0° |
| C11 | C12 | H20 | H21 | 120.0° | 119.9° |
| H1 | C2 | C3 | H3 | 177.1° | 180.0° |
| H1 | C2 | C3 | H4 | 63.9° | 60.0° |
| H2 | C2 | C3 | H3 | 58.5° | 60.1° |
| H2 | C2 | C3 | H4 | 177.5° | 180.0° |
| H3 | C3 | C4 | H5 | 160.8° | 180.0° |
| H3 | C3 | C4 | H6 | 80.6° | 60.0° |
| H4 | C3 | C4 | H5 | 41.8° | 60.0° |
| H4 | C3 | C4 | H6 | 160.4° | 180.0° |
| H5 | C4 | C5 | H7 | 71.3° | 172.3° |
| H6 | C4 | C5 | H7 | 170.2° | 67.6° |
| H7 | C5 | C6 | H8 | 0.3° | 7.5° |
| H8 | C6 | C7 | H9 | 122.9° | 66.3° |
| H8 | C6 | C7 | H10 | 117.2° | 173.7° |
| H9 | C7 | C8 | H11 | 172.4° | 180.0° |
| H9 | C7 | C8 | H12 | 54.5° | 60.0° |
| H10 | C7 | C8 | H11 | 67.7° | 60.0° |
| H10 | C7 | C8 | H12 | 174.4° | 180.0° |
| H11 | C8 | C9 | H13 | 163.2° | 180.0° |
| H11 | C8 | C9 | H14 | 43.9° | 60.0° |
| H12 | C8 | C9 | H13 | 78.8° | 60.0° |
| H12 | C8 | C9 | H14 | 161.9° | NaN° |
| H13 | C9 | C10 | H15 | 53.6° | 180.0° |
| H13 | C9 | C10 | H16 | 64.7° | 60.0° |
| H14 | C9 | C10 | H15 | 173.0° | 60.0° |
| H14 | C9 | C10 | H16 | 54.6° | 180.0° |
| H15 | C10 | C11 | H17 | 174.8° | 180.0° |
| H15 | C10 | C11 | H18 | 66.3° | 59.9° |
| H16 | C10 | C11 | H17 | 56.5° | 60.0° |
| H16 | C10 | C11 | H18 | 175.4° | 180.0° |
| H17 | C11 | C12 | H19 | 59.4° | 180.0° |
| H17 | C11 | C12 | H20 | 179.4° | 60.0° |
| H17 | C11 | C12 | H21 | 60.6° | 60.0° |
| H18 | C11 | C12 | H19 | 59.4° | 60.0° |
| H18 | C11 | C12 | H20 | 60.6° | 180.0° |
| H18 | C11 | C12 | H21 | 179.4° | 60.1° |
| H19 | C12 | H20 | H21 | 120.0° | 120.1° |
