TCA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O | doub | 1.22Å | 1.13Å | |
| C1 | OXT | sing | 1.35Å | 1.41Å | |
| C1 | C2 | sing | 1.46Å | 1.39Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å | |
| C2 | C3 | doub | 1.35Å | 1.26Å | |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C31 | sing | 1.47Å | 1.45Å | |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C31 | C32 | doub | 1.40Å | 1.34Å | Aromatic |
| C31 | C36 | sing | 1.40Å | 1.41Å | Aromatic |
| C32 | C33 | sing | 1.38Å | 1.44Å | Aromatic |
| C32 | H32 | sing | 1.08Å | 1.10Å | |
| C33 | C34 | doub | 1.38Å | 1.38Å | Aromatic |
| C33 | H33 | sing | 1.08Å | 1.10Å | |
| C34 | C35 | sing | 1.38Å | 1.39Å | Aromatic |
| C34 | H34 | sing | 1.08Å | 1.10Å | |
| C35 | C36 | doub | 1.38Å | 1.44Å | Aromatic |
| C35 | H35 | sing | 1.08Å | 1.10Å | |
| C36 | H36 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C1 | OXT | 111.3° | 120.0° |
| O | C1 | C2 | 124.7° | 120.0° |
| OXT | C1 | C2 | 122.2° | 120.0° |
| C1 | OXT | HXT | 111.3° | 106.8° |
| C1 | C2 | C3 | 115.5° | 120.0° |
| C1 | C2 | H2 | 126.5° | 120.0° |
| C3 | C2 | H2 | 118.0° | 120.0° |
| C2 | C3 | C31 | 123.7° | 120.0° |
| C2 | C3 | H3 | 110.9° | 120.0° |
| C31 | C3 | H3 | 125.4° | 120.0° |
| C3 | C31 | C32 | 122.8° | 120.2° |
| C3 | C31 | C36 | 119.4° | 120.2° |
| C32 | C31 | C36 | 117.5° | 119.6° |
| C31 | C32 | C33 | 121.5° | 119.9° |
| C31 | C32 | H32 | 115.9° | 120.1° |
| C31 | C36 | C35 | 120.7° | 119.8° |
| C31 | C36 | H36 | 118.9° | 120.1° |
| C33 | C32 | H32 | 122.6° | 120.1° |
| C32 | C33 | C34 | 122.6° | 120.2° |
| C32 | C33 | H33 | 120.9° | 119.9° |
| C34 | C33 | H33 | 116.5° | 119.9° |
| C33 | C34 | C35 | 116.2° | 120.3° |
| C33 | C34 | H34 | 121.4° | 119.9° |
| C35 | C34 | H34 | 122.4° | 119.8° |
| C34 | C35 | C36 | 121.1° | 120.2° |
| C34 | C35 | H35 | 117.9° | 119.9° |
| C36 | C35 | H35 | 121.0° | 119.9° |
| C35 | C36 | H36 | 120.4° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C1 | OXT | C2 | 165.3° | 180.0° |
| O | C1 | OXT | HXT | 180.0° | 0.0° |
| O | C1 | C2 | C3 | 164.1° | 0.0° |
| O | C1 | C2 | H2 | 15.9° | 179.9° |
| OXT | C1 | C2 | C3 | 32.6° | 180.0° |
| OXT | C1 | C2 | H2 | 147.4° | 0.1° |
| C2 | C1 | OXT | HXT | 14.7° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C31 | 173.7° | 180.0° |
| C1 | C2 | C3 | H3 | 6.3° | 0.0° |
| C2 | C3 | C31 | H3 | 180.0° | 180.0° |
| C2 | C3 | C31 | C32 | 165.4° | 180.0° |
| C2 | C3 | C31 | C36 | 21.9° | 0.2° |
| H2 | C2 | C3 | C31 | 6.3° | 0.1° |
| H2 | C2 | C3 | H3 | 173.7° | 179.9° |
| C3 | C31 | C32 | C36 | 172.8° | 179.8° |
| C3 | C31 | C32 | C33 | 168.2° | 180.0° |
| C3 | C31 | C32 | H32 | 11.7° | 0.0° |
| C3 | C31 | C36 | C35 | 170.5° | 179.8° |
| C3 | C31 | C36 | H36 | 9.5° | 0.2° |
| H3 | C3 | C31 | C32 | 14.6° | 0.0° |
| H3 | C3 | C31 | C36 | 158.0° | 179.8° |
| C31 | C32 | C33 | H32 | 180.0° | 180.0° |
| C31 | C32 | C33 | C34 | 1.2° | 0.0° |
| C31 | C32 | C33 | H33 | 178.7° | 180.0° |
| C32 | C31 | C36 | C35 | 2.5° | 0.4° |
| C32 | C31 | C36 | H36 | 177.5° | 180.0° |
| C36 | C31 | C32 | C33 | 4.5° | 0.2° |
| C36 | C31 | C32 | H32 | 175.5° | 179.8° |
| C31 | C36 | C35 | C34 | 3.0° | 0.4° |
| C31 | C36 | C35 | H36 | 180.0° | 179.6° |
| C31 | C36 | C35 | H35 | 177.0° | 179.8° |
| C32 | C33 | C34 | H33 | 180.0° | 180.0° |
| C32 | C33 | C34 | C35 | 4.2° | 0.0° |
| C32 | C33 | C34 | H34 | 175.8° | 180.0° |
| H32 | C32 | C33 | C34 | 178.8° | 180.0° |
| H32 | C32 | C33 | H33 | 1.3° | 0.0° |
| C33 | C34 | C35 | H34 | 180.0° | 180.0° |
| C33 | C34 | C35 | C36 | 6.1° | 0.2° |
| C33 | C34 | C35 | H35 | 173.9° | 180.0° |
| H33 | C33 | C34 | C35 | 175.9° | 180.0° |
| H33 | C33 | C34 | H34 | 4.2° | 0.0° |
| C34 | C35 | C36 | H35 | 180.0° | 179.8° |
| C34 | C35 | C36 | H36 | 177.0° | 180.0° |
| H34 | C34 | C35 | C36 | 173.9° | 179.8° |
| H34 | C34 | C35 | H35 | 6.1° | 0.1° |
| H35 | C35 | C36 | H36 | 3.0° | 0.2° |
