TLA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.21Å | 1.25Å | |
| O11 | C1 | sing | 1.34Å | 1.28Å | |
| O11 | H11 | sing | 0.97Å | 0.95Å | |
| C1 | C2 | sing | 1.51Å | 1.54Å | |
| C2 | O2 | sing | 1.43Å | 1.44Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | H2 | sing | 1.09Å | 1.12Å | |
| O2 | HA | sing | 0.97Å | 0.95Å | |
| C3 | O3 | sing | 1.43Å | 1.43Å | |
| C3 | C4 | sing | 1.51Å | 1.53Å | |
| C3 | H3 | sing | 1.09Å | 1.11Å | |
| O3 | HB | sing | 0.97Å | 0.95Å | |
| C4 | O4 | doub | 1.21Å | 1.25Å | |
| C4 | O41 | sing | 1.34Å | 1.29Å | |
| O41 | H41 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | O11 | 124.5° | 120.0° |
| O1 | C1 | C2 | 123.4° | 120.0° |
| C1 | O11 | H11 | 124.5° | 120.0° |
| O11 | C1 | C2 | 112.1° | 120.0° |
| C1 | C2 | O2 | 106.6° | 109.4° |
| C1 | C2 | C3 | 109.6° | 109.4° |
| C1 | C2 | H2 | 109.4° | 109.5° |
| O2 | C2 | C3 | 112.3° | 109.5° |
| O2 | C2 | H2 | 109.4° | 109.5° |
| C2 | O2 | HA | 106.6° | 106.8° |
| C3 | C2 | H2 | 109.4° | 109.5° |
| C2 | C3 | O3 | 110.1° | 109.5° |
| C2 | C3 | C4 | 112.8° | 109.5° |
| C2 | C3 | H3 | 109.4° | 109.4° |
| O3 | C3 | C4 | 105.5° | 109.5° |
| O3 | C3 | H3 | 109.4° | 109.5° |
| C3 | O3 | HB | 110.1° | 106.8° |
| C4 | C3 | H3 | 109.4° | 109.5° |
| C3 | C4 | O4 | 114.1° | 120.0° |
| C3 | C4 | O41 | 122.7° | 120.0° |
| O4 | C4 | O41 | 123.1° | 120.0° |
| C4 | O41 | H41 | 122.8° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O11 | C2 | 179.4° | 179.9° |
| O1 | C1 | O11 | H11 | 179.9° | 0.1° |
| O1 | C1 | C2 | O2 | 161.7° | 0.1° |
| O1 | C1 | C2 | C3 | 39.9° | 120.0° |
| O1 | C1 | C2 | H2 | 80.1° | 120.0° |
| O11 | C1 | C2 | O2 | 17.7° | 179.9° |
| O11 | C1 | C2 | C3 | 139.5° | 60.1° |
| O11 | C1 | C2 | H2 | 100.5° | 59.9° |
| H11 | O11 | C1 | C2 | 0.5° | 179.9° |
| C1 | C2 | O2 | C3 | 120.0° | 119.9° |
| C1 | C2 | O2 | H2 | 118.2° | 120.1° |
| C1 | C2 | C3 | H2 | 120.0° | 120.0° |
| C1 | C2 | O2 | HA | 180.0° | 60.0° |
| C1 | C2 | C3 | O3 | 64.8° | 59.9° |
| C1 | C2 | C3 | C4 | 177.5° | 180.0° |
| C1 | C2 | C3 | H3 | 55.5° | 60.1° |
| O2 | C2 | C3 | H2 | 121.8° | 120.0° |
| O2 | C2 | C3 | O3 | 53.4° | 60.0° |
| O2 | C2 | C3 | C4 | 64.2° | 60.0° |
| O2 | C2 | C3 | H3 | 173.7° | 180.0° |
| C3 | C2 | O2 | HA | 60.0° | 60.0° |
| C2 | C3 | O3 | C4 | 122.1° | 120.0° |
| C2 | C3 | O3 | H3 | 120.3° | 120.0° |
| C2 | C3 | C4 | H3 | 122.1° | 119.9° |
| C2 | C3 | O3 | HB | 180.0° | 60.0° |
| C2 | C3 | C4 | O4 | 107.7° | 120.0° |
| C2 | C3 | C4 | O41 | 72.7° | 60.0° |
| H2 | C2 | O2 | HA | 61.8° | 180.0° |
| H2 | C2 | C3 | O3 | 175.2° | 180.0° |
| H2 | C2 | C3 | C4 | 57.6° | 60.0° |
| H2 | C2 | C3 | H3 | 64.5° | 60.0° |
| O3 | C3 | C4 | H3 | 117.6° | 120.0° |
| O3 | C3 | C4 | O4 | 12.6° | 0.0° |
| O3 | C3 | C4 | O41 | 167.0° | 180.0° |
| C4 | C3 | O3 | HB | 57.9° | 60.0° |
| C3 | C4 | O4 | O41 | 179.6° | 180.0° |
| C3 | C4 | O41 | H41 | 180.0° | 180.0° |
| H3 | C3 | O3 | HB | 59.7° | 180.0° |
| H3 | C3 | C4 | O4 | 130.2° | 120.0° |
| H3 | C3 | C4 | O41 | 49.3° | 60.0° |
| O4 | C4 | O41 | H41 | 0.5° | 0.0° |
