TCE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O16 | C14 | doub | 1.21Å | 1.19Å | |
| C14 | O15 | sing | 1.34Å | 1.41Å | |
| C14 | C5 | sing | 1.51Å | 1.54Å | |
| O15 | HO15 | sing | 0.97Å | 0.95Å | |
| C2 | C5 | sing | 1.53Å | 1.54Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C2 | P | sing | 1.82Å | 1.87Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C1 | P | sing | 1.82Å | 1.87Å | |
| P | C3 | sing | 1.82Å | 1.88Å | |
| C3 | C6 | sing | 1.53Å | 1.54Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C6 | C8 | sing | 1.51Å | 1.54Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| O10 | C8 | doub | 1.21Å | 1.20Å | |
| C8 | O9 | sing | 1.34Å | 1.42Å | |
| O9 | HO9 | sing | 0.97Å | 0.95Å | |
| C4 | C1 | sing | 1.53Å | 1.54Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C11 | C4 | sing | 1.51Å | 1.53Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| O13 | C11 | doub | 1.21Å | 1.40Å | |
| O12 | C11 | sing | 1.34Å | 1.19Å | |
| O12 | HO12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O16 | C14 | O15 | 119.0° | 120.0° |
| O16 | C14 | C5 | 117.6° | 120.0° |
| O15 | C14 | C5 | 117.9° | 120.0° |
| C14 | O15 | HO15 | 109.5° | 117.0° |
| C14 | C5 | C2 | 106.2° | 109.5° |
| C14 | C5 | H5 | 110.6° | 109.5° |
| C14 | C5 | H5A | 111.2° | 109.5° |
| C2 | C5 | H5 | 110.6° | 109.5° |
| C2 | C5 | H5A | 111.3° | 109.4° |
| C5 | C2 | P | 108.0° | 109.5° |
| C5 | C2 | H2 | 109.9° | 109.5° |
| C5 | C2 | H2A | 110.3° | 109.5° |
| H5 | C5 | H5A | 107.0° | 109.5° |
| P | C2 | H2 | 110.0° | 109.5° |
| P | C2 | H2A | 110.2° | 109.4° |
| C2 | P | C1 | 108.4° | 102.0° |
| C2 | P | C3 | 108.3° | 102.0° |
| H2 | C2 | H2A | 108.4° | 109.4° |
| C1 | P | C3 | 107.9° | 102.0° |
| P | C1 | C4 | 102.5° | 109.4° |
| P | C1 | H1 | 111.9° | 109.5° |
| P | C1 | H1A | 113.4° | 109.5° |
| P | C3 | C6 | 102.3° | 109.5° |
| P | C3 | H3 | 111.9° | 109.5° |
| P | C3 | H3A | 113.5° | 109.5° |
| C6 | C3 | H3 | 111.9° | 109.5° |
| C6 | C3 | H3A | 113.4° | 109.5° |
| C3 | C6 | C8 | 111.0° | 109.5° |
| C3 | C6 | H6 | 109.0° | 109.4° |
| C3 | C6 | H6A | 108.6° | 109.4° |
| H3 | C3 | H3A | 104.1° | 109.5° |
| C8 | C6 | H6 | 108.9° | 109.5° |
| C8 | C6 | H6A | 108.6° | 109.5° |
| C6 | C8 | O10 | 117.2° | 120.0° |
| C6 | C8 | O9 | 116.8° | 120.0° |
| H6 | C6 | H6A | 110.7° | 109.5° |
| O10 | C8 | O9 | 121.3° | 119.9° |
| C8 | O9 | HO9 | 109.5° | 117.1° |
| C4 | C1 | H1 | 111.9° | 109.5° |
| C4 | C1 | H1A | 113.3° | 109.5° |
| C1 | C4 | C11 | 107.2° | 109.4° |
| C1 | C4 | H4 | 110.2° | 109.5° |
| C1 | C4 | H4A | 110.7° | 109.5° |
| H1 | C1 | H1A | 104.2° | 109.5° |
| C11 | C4 | H4 | 110.3° | 109.5° |
| C11 | C4 | H4A | 110.8° | 109.4° |
| C4 | C11 | O13 | 117.8° | 120.0° |
| C4 | C11 | O12 | 117.4° | 120.0° |
| H4 | C4 | H4A | 107.7° | 109.5° |
| O13 | C11 | O12 | 120.8° | 120.0° |
| C11 | O12 | HO12 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O16 | C14 | O15 | C5 | 153.2° | 179.7° |
| O16 | C14 | O15 | HO15 | 0.0° | 0.0° |
| O16 | C14 | C5 | C2 | 44.0° | 0.0° |
| O16 | C14 | C5 | H5 | 164.0° | 120.0° |
| O16 | C14 | C5 | H5A | 77.2° | 119.9° |
| O15 | C14 | C5 | C2 | 109.6° | 179.7° |
| O15 | C14 | C5 | H5 | 10.4° | 60.3° |
| O15 | C14 | C5 | H5A | 129.1° | 59.7° |
| C5 | C14 | O15 | HO15 | 153.2° | 179.7° |
| C14 | C5 | C2 | H5 | 120.0° | 120.0° |
| C14 | C5 | C2 | H5A | 121.2° | 120.0° |
| C14 | C5 | H5 | H5A | 121.3° | 120.1° |
| C14 | C5 | C2 | P | 177.1° | 180.0° |
| C14 | C5 | C2 | H2 | 57.1° | 60.0° |
| C14 | C5 | C2 | H2A | 62.3° | 60.0° |
| C2 | C5 | H5 | H5A | 121.3° | 120.0° |
| C5 | C2 | P | H2 | 120.0° | 120.1° |
| C5 | C2 | P | H2A | 120.6° | 120.0° |
| C5 | C2 | H2 | H2A | 120.6° | 120.0° |
| C5 | C2 | P | C1 | 138.8° | 165.0° |
| C5 | C2 | P | C3 | 104.4° | 89.8° |
| H5 | C5 | C2 | P | 62.9° | 60.0° |
| H5 | C5 | C2 | H2 | 177.1° | 179.9° |
| H5 | C5 | C2 | H2A | 57.7° | 60.0° |
| H5A | C5 | C2 | P | 55.9° | 60.0° |
| H5A | C5 | C2 | H2 | 64.1° | 60.1° |
| H5A | C5 | C2 | H2A | 176.5° | 180.0° |
| P | C2 | H2 | H2A | 120.6° | 119.9° |
| C2 | P | C1 | C3 | 117.0° | 105.2° |
| C2 | P | C3 | C6 | 13.7° | 165.0° |
| C2 | P | C3 | H3 | 133.7° | 45.0° |
| C2 | P | C3 | H3A | 108.9° | 75.0° |
| C2 | P | C1 | C4 | 100.4° | 165.0° |
| C2 | P | C1 | H1 | 19.6° | 75.0° |
| C2 | P | C1 | H1A | 137.0° | 45.0° |
| H2 | C2 | P | C1 | 18.8° | 74.9° |
| H2 | C2 | P | C3 | 135.6° | 30.3° |
| H2A | C2 | P | C1 | 100.7° | 45.0° |
| H2A | C2 | P | C3 | 16.2° | 150.2° |
| C1 | P | C3 | C6 | 130.8° | 89.8° |
| C1 | P | C3 | H3 | 109.2° | 150.2° |
| C1 | P | C3 | H3A | 8.2° | 30.2° |
| P | C1 | C4 | H1 | 120.0° | 120.0° |
| P | C1 | C4 | H1A | 122.5° | 120.0° |
| P | C1 | H1 | H1A | 122.8° | 120.1° |
| P | C1 | C4 | C11 | 104.2° | 180.0° |
| P | C1 | C4 | H4 | 135.7° | 60.0° |
| P | C1 | C4 | H4A | 16.7° | 60.0° |
| P | C3 | C6 | H3 | 120.0° | 120.0° |
| P | C3 | C6 | H3A | 122.6° | 120.0° |
| P | C3 | H3 | H3A | 122.9° | 120.0° |
| P | C3 | C6 | C8 | 179.3° | 180.0° |
| P | C3 | C6 | H6 | 59.4° | 60.0° |
| P | C3 | C6 | H6A | 61.3° | 60.0° |
| C3 | P | C1 | C4 | 142.5° | 89.8° |
| C3 | P | C1 | H1 | 97.5° | 30.2° |
| C3 | P | C1 | H1A | 20.0° | 150.2° |
| C6 | C3 | H3 | H3A | 122.9° | 120.0° |
| C3 | C6 | C8 | H6 | 120.0° | 120.0° |
| C3 | C6 | C8 | H6A | 119.4° | 120.0° |
| C3 | C6 | H6 | H6A | 119.4° | 120.0° |
| C3 | C6 | C8 | O10 | 86.3° | 0.0° |
| C3 | C6 | C8 | O9 | 117.8° | 180.0° |
| H3 | C3 | C6 | C8 | 60.7° | 60.0° |
| H3 | C3 | C6 | H6 | 179.4° | 180.0° |
| H3 | C3 | C6 | H6A | 58.7° | 60.0° |
| H3A | C3 | C6 | C8 | 56.7° | 60.0° |
| H3A | C3 | C6 | H6 | 63.2° | 60.0° |
| H3A | C3 | C6 | H6A | 176.1° | 180.0° |
| C8 | C6 | H6 | H6A | 119.4° | 120.0° |
| C6 | C8 | O10 | O9 | 154.8° | 180.0° |
| C6 | C8 | O9 | HO9 | 154.9° | 180.0° |
| H6 | C6 | C8 | O10 | 33.7° | 120.0° |
| H6 | C6 | C8 | O9 | 122.3° | 60.1° |
| H6A | C6 | C8 | O10 | 154.3° | 120.0° |
| H6A | C6 | C8 | O9 | 1.6° | 60.0° |
| O10 | C8 | O9 | HO9 | 0.0° | 0.0° |
| C4 | C1 | H1 | H1A | 122.8° | 120.0° |
| C1 | C4 | C11 | H4 | 120.0° | 120.0° |
| C1 | C4 | C11 | H4A | 120.9° | 120.0° |
| C1 | C4 | H4 | H4A | 120.9° | 120.0° |
| C1 | C4 | C11 | O13 | 163.1° | 0.0° |
| C1 | C4 | C11 | O12 | 39.1° | 180.0° |
| H1 | C1 | C4 | C11 | 15.8° | 60.0° |
| H1 | C1 | C4 | H4 | 104.2° | 180.0° |
| H1 | C1 | C4 | H4A | 136.7° | 60.0° |
| H1A | C1 | C4 | C11 | 133.2° | 60.0° |
| H1A | C1 | C4 | H4 | 13.2° | 60.0° |
| H1A | C1 | C4 | H4A | 105.8° | 180.0° |
| C11 | C4 | H4 | H4A | 121.0° | 120.0° |
| C4 | C11 | O13 | O12 | 157.0° | 179.9° |
| C4 | C11 | O12 | HO12 | 157.1° | 180.0° |
| H4 | C4 | C11 | O13 | 76.9° | 120.0° |
| H4 | C4 | C11 | O12 | 80.9° | 59.9° |
| H4A | C4 | C11 | O13 | 42.2° | 120.0° |
| H4A | C4 | C11 | O12 | 160.0° | 60.1° |
| O13 | C11 | O12 | HO12 | 0.0° | 0.1° |
