1KA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C4 | sing | 1.43Å | 1.42Å | |
| C4 | C3 | sing | 1.53Å | 1.49Å | |
| C3 | O2 | sing | 1.43Å | 1.42Å | |
| C2 | O2 | sing | 1.43Å | 1.42Å | |
| C2 | C1 | sing | 1.51Å | 1.49Å | |
| C1 | O1 | doub | 1.21Å | 1.42Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| O4 | H8 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C4 | C3 | 111.1° | 109.5° |
| O4 | C4 | H6 | 109.1° | 109.5° |
| O4 | C4 | H7 | 109.1° | 109.5° |
| C4 | O4 | H8 | 109.5° | 114.0° |
| C4 | C3 | O2 | 110.5° | 109.5° |
| C4 | C3 | H4 | 109.2° | 109.5° |
| C4 | C3 | H5 | 109.2° | 109.4° |
| C3 | C4 | H6 | 109.1° | 109.5° |
| C3 | C4 | H7 | 109.1° | 109.5° |
| C3 | O2 | C2 | 112.7° | 114.0° |
| O2 | C3 | H4 | 109.2° | 109.5° |
| O2 | C3 | H5 | 109.2° | 109.5° |
| O2 | C2 | C1 | 110.4° | 109.5° |
| O2 | C2 | H2 | 109.2° | 109.4° |
| O2 | C2 | H3 | 109.2° | 109.5° |
| C2 | C1 | O1 | 111.2° | 120.0° |
| C2 | C1 | H1 | 124.4° | 120.0° |
| C1 | C2 | H2 | 109.2° | 109.5° |
| C1 | C2 | H3 | 109.2° | 109.5° |
| O1 | C1 | H1 | 124.4° | 120.0° |
| H2 | C2 | H3 | 109.5° | 109.5° |
| H4 | C3 | H5 | 109.5° | 109.5° |
| H6 | C4 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C4 | C3 | H6 | 120.2° | 120.0° |
| O4 | C4 | C3 | H7 | 120.2° | 120.0° |
| O4 | C4 | C3 | O2 | 172.7° | 65.0° |
| O4 | C4 | C3 | H4 | 67.1° | 55.0° |
| O4 | C4 | C3 | H5 | 52.6° | 175.0° |
| O4 | C4 | H6 | H7 | 119.3° | 120.0° |
| C4 | C3 | O2 | H4 | 120.2° | 120.0° |
| C4 | C3 | O2 | H5 | 120.2° | 120.0° |
| C4 | C3 | O2 | C2 | 126.1° | 180.0° |
| C4 | C3 | H4 | H5 | 119.5° | 120.0° |
| C3 | C4 | H6 | H7 | 119.3° | 120.0° |
| C3 | C4 | O4 | H8 | 180.0° | 180.0° |
| C3 | O2 | C2 | C1 | 152.5° | 180.0° |
| C3 | O2 | C2 | H2 | 32.4° | 60.0° |
| C3 | O2 | C2 | H3 | 87.4° | 59.9° |
| O2 | C3 | H4 | H5 | 119.5° | 120.0° |
| O2 | C3 | C4 | H6 | 52.5° | 175.0° |
| O2 | C3 | C4 | H7 | 67.0° | 55.0° |
| O2 | C2 | C1 | H2 | 120.1° | 119.9° |
| O2 | C2 | C1 | H3 | 120.1° | 120.0° |
| O2 | C2 | C1 | O1 | 51.9° | 125.0° |
| O2 | C2 | C1 | H1 | 128.1° | 54.7° |
| O2 | C2 | H2 | H3 | 119.6° | 120.0° |
| C2 | O2 | C3 | H4 | 113.7° | 60.0° |
| C2 | O2 | C3 | H5 | 6.0° | 60.0° |
| C2 | C1 | O1 | H1 | 180.0° | 179.7° |
| C1 | C2 | H2 | H3 | 119.6° | 120.0° |
| O1 | C1 | C2 | H2 | 68.2° | 115.0° |
| O1 | C1 | C2 | H3 | 172.0° | 5.0° |
| H1 | C1 | C2 | H2 | 111.8° | 65.3° |
| H1 | C1 | C2 | H3 | 8.0° | 174.7° |
| H4 | C3 | C4 | H6 | 172.7° | 65.0° |
| H4 | C3 | C4 | H7 | 53.1° | 175.0° |
| H5 | C3 | C4 | H6 | 67.7° | 55.0° |
| H5 | C3 | C4 | H7 | 172.8° | 65.0° |
| H6 | C4 | O4 | H8 | 59.8° | 60.0° |
| H7 | C4 | O4 | H8 | 59.8° | 60.0° |
