TCD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O21 | sing | 1.36Å | 1.38Å | |
| C1 | C2 | sing | 1.39Å | 1.41Å | Aromatic |
| C1 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
| O21 | C22 | sing | 1.36Å | 1.39Å | |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | sing | 1.39Å | 1.41Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | O31 | sing | 1.36Å | 1.34Å | |
| C4 | C5 | doub | 1.39Å | 1.42Å | Aromatic |
| O31 | C32 | sing | 1.36Å | 1.39Å | |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C22 | N23 | sing | 1.32Å | 1.39Å | Aromatic |
| C22 | C27 | doub | 1.39Å | 1.43Å | Aromatic |
| N23 | C24 | doub | 1.32Å | 1.34Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.10Å | |
| C25 | CL25 | sing | 1.74Å | 1.76Å | |
| C25 | C26 | doub | 1.39Å | 1.39Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.54Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.10Å | |
| C27 | CL27 | sing | 1.74Å | 1.76Å | |
| C32 | N33 | sing | 1.32Å | 1.35Å | Aromatic |
| C32 | C37 | doub | 1.39Å | 1.43Å | Aromatic |
| N33 | C34 | doub | 1.32Å | 1.36Å | Aromatic |
| C34 | C35 | sing | 1.38Å | 1.42Å | Aromatic |
| C34 | H34 | sing | 1.08Å | 1.10Å | |
| C35 | CL35 | sing | 1.74Å | 1.76Å | |
| C35 | C36 | doub | 1.39Å | 1.41Å | Aromatic |
| C36 | C37 | sing | 1.38Å | 1.38Å | Aromatic |
| C36 | H36 | sing | 1.08Å | 1.10Å | |
| C37 | CL37 | sing | 1.74Å | 1.77Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O21 | C1 | C2 | 122.5° | 120.0° |
| O21 | C1 | C6 | 118.7° | 120.0° |
| C1 | O21 | C22 | 114.3° | 106.8° |
| C2 | C1 | C6 | 118.7° | 120.0° |
| C1 | C2 | C3 | 119.9° | 120.0° |
| C1 | C2 | H2 | 121.3° | 120.0° |
| C1 | C6 | C5 | 121.8° | 120.0° |
| C1 | C6 | H6 | 119.5° | 120.0° |
| O21 | C22 | N23 | 114.9° | 119.7° |
| O21 | C22 | C27 | 125.1° | 119.7° |
| C3 | C2 | H2 | 118.8° | 120.0° |
| C2 | C3 | C4 | 121.3° | 120.1° |
| C2 | C3 | H3 | 118.2° | 120.0° |
| C4 | C3 | H3 | 120.5° | 120.0° |
| C3 | C4 | O31 | 115.0° | 120.0° |
| C3 | C4 | C5 | 119.3° | 120.0° |
| O31 | C4 | C5 | 125.6° | 120.0° |
| C4 | O31 | C32 | 124.5° | 106.8° |
| C4 | C5 | C6 | 118.7° | 120.0° |
| C4 | C5 | H5 | 121.5° | 120.0° |
| O31 | C32 | N33 | 120.7° | 119.6° |
| O31 | C32 | C37 | 118.8° | 119.7° |
| C6 | C5 | H5 | 119.9° | 120.1° |
| C5 | C6 | H6 | 118.7° | 119.9° |
| N23 | C22 | C27 | 120.0° | 120.6° |
| C22 | N23 | C24 | 122.5° | 121.7° |
| C22 | C27 | C26 | 114.6° | 119.1° |
| C22 | C27 | CL27 | 124.0° | 120.4° |
| N23 | C24 | C25 | 124.1° | 120.8° |
| N23 | C24 | H24 | 116.7° | 119.6° |
| C25 | C24 | H24 | 119.2° | 119.6° |
| C24 | C25 | CL25 | 121.3° | 120.4° |
| C24 | C25 | C26 | 117.4° | 119.3° |
| CL25 | C25 | C26 | 121.2° | 120.4° |
| C25 | C26 | C27 | 121.4° | 118.5° |
| C25 | C26 | H26 | 114.1° | 120.8° |
| C27 | C26 | H26 | 124.5° | 120.8° |
| C26 | C27 | CL27 | 121.3° | 120.4° |
| N33 | C32 | C37 | 120.5° | 120.7° |
| C32 | N33 | C34 | 120.5° | 121.6° |
| C32 | C37 | C36 | 118.5° | 119.1° |
| C32 | C37 | CL37 | 121.7° | 120.4° |
| N33 | C34 | C35 | 122.6° | 120.8° |
| N33 | C34 | H34 | 116.3° | 119.6° |
| C35 | C34 | H34 | 121.1° | 119.6° |
| C34 | C35 | CL35 | 121.9° | 120.3° |
| C34 | C35 | C36 | 115.8° | 119.4° |
| CL35 | C35 | C36 | 122.3° | 120.3° |
| C35 | C36 | C37 | 122.0° | 118.4° |
| C35 | C36 | H36 | 120.0° | 120.8° |
| C37 | C36 | H36 | 117.9° | 120.7° |
| C36 | C37 | CL37 | 119.9° | 120.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O21 | C1 | C2 | C6 | 177.1° | 180.0° |
| O21 | C1 | C2 | C3 | 178.8° | 180.0° |
| O21 | C1 | C2 | H2 | 1.2° | 0.0° |
| O21 | C1 | C6 | C5 | 178.7° | 179.9° |
| O21 | C1 | C6 | H6 | 1.3° | 0.0° |
| C1 | O21 | C22 | N23 | 10.7° | 5.0° |
| C1 | O21 | C22 | C27 | 169.3° | 174.7° |
| C2 | C1 | O21 | C22 | 70.3° | 85.3° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 4.0° | 0.0° |
| C1 | C2 | C3 | H3 | 176.0° | 180.0° |
| C2 | C1 | C6 | C5 | 4.1° | 0.1° |
| C2 | C1 | C6 | H6 | 175.9° | 180.0° |
| C6 | C1 | O21 | C22 | 112.6° | 94.7° |
| C6 | C1 | C2 | C3 | 4.2° | 0.0° |
| C6 | C1 | C2 | H2 | 175.9° | 180.0° |
| C1 | C6 | C5 | C4 | 3.8° | 0.3° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C1 | C6 | C5 | H5 | 176.2° | 180.0° |
| O21 | C22 | N23 | C27 | 180.0° | 179.7° |
| O21 | C22 | N23 | C24 | 179.9° | 180.0° |
| O21 | C22 | C27 | C26 | 179.9° | 179.7° |
| O21 | C22 | C27 | CL27 | 0.3° | 0.2° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | O31 | 179.0° | 180.0° |
| C2 | C3 | C4 | C5 | 3.7° | 0.3° |
| H2 | C2 | C3 | C4 | 176.0° | 179.9° |
| H2 | C2 | C3 | H3 | 4.0° | 0.0° |
| C3 | C4 | O31 | C5 | 177.1° | 179.7° |
| C3 | C4 | O31 | C32 | 114.5° | 94.7° |
| C3 | C4 | C5 | C6 | 3.5° | 0.4° |
| C3 | C4 | C5 | H5 | 176.5° | 179.9° |
| H3 | C3 | C4 | O31 | 1.0° | 0.1° |
| H3 | C3 | C4 | C5 | 176.3° | 179.8° |
| O31 | C4 | C5 | C6 | 179.5° | 179.9° |
| O31 | C4 | C5 | H5 | 0.5° | 0.2° |
| C4 | O31 | C32 | N33 | 13.3° | 5.4° |
| C4 | O31 | C32 | C37 | 167.7° | 174.6° |
| C5 | C4 | O31 | C32 | 62.6° | 85.5° |
| C4 | C5 | C6 | H5 | 180.0° | 179.7° |
| C4 | C5 | C6 | H6 | 176.2° | 179.8° |
| O31 | C32 | N33 | C37 | 179.0° | 180.0° |
| O31 | C32 | N33 | C34 | 179.6° | 180.0° |
| O31 | C32 | C37 | C36 | 179.2° | 179.7° |
| O31 | C32 | C37 | CL37 | 1.5° | 0.0° |
| H5 | C5 | C6 | H6 | 3.8° | 0.1° |
| C22 | N23 | C24 | C25 | 0.1° | 0.1° |
| C22 | N23 | C24 | H24 | 179.9° | 180.0° |
| N23 | C22 | C27 | C26 | 0.2° | 0.5° |
| N23 | C22 | C27 | CL27 | 179.7° | 179.9° |
| C27 | C22 | N23 | C24 | 0.2° | 0.3° |
| C22 | C27 | C26 | C25 | 0.1° | 0.5° |
| C22 | C27 | C26 | CL27 | 179.9° | 179.5° |
| C22 | C27 | C26 | H26 | 179.9° | 179.8° |
| N23 | C24 | C25 | H24 | 180.0° | 179.9° |
| N23 | C24 | C25 | CL25 | 179.7° | 179.9° |
| N23 | C24 | C25 | C26 | 0.0° | 0.1° |
| C24 | C25 | CL25 | C26 | 179.7° | 180.0° |
| C24 | C25 | C26 | C27 | 0.0° | 0.3° |
| C24 | C25 | C26 | H26 | 180.0° | 180.0° |
| H24 | C24 | C25 | CL25 | 0.2° | 0.0° |
| H24 | C24 | C25 | C26 | 180.0° | 179.9° |
| CL25 | C25 | C26 | C27 | 179.8° | 179.7° |
| CL25 | C25 | C26 | H26 | 0.2° | 0.0° |
| C25 | C26 | C27 | H26 | 180.0° | 179.7° |
| C25 | C26 | C27 | CL27 | 179.8° | 179.9° |
| H26 | C26 | C27 | CL27 | 0.2° | 0.3° |
| C32 | N33 | C34 | C35 | 0.4° | 0.0° |
| C32 | N33 | C34 | H34 | 179.7° | 180.0° |
| N33 | C32 | C37 | C36 | 0.2° | 0.3° |
| N33 | C32 | C37 | CL37 | 179.5° | 179.9° |
| C37 | C32 | N33 | C34 | 0.5° | 0.0° |
| C32 | C37 | C36 | C35 | 0.4° | 0.6° |
| C32 | C37 | C36 | CL37 | 179.3° | 179.7° |
| C32 | C37 | C36 | H36 | 179.7° | 180.0° |
| N33 | C34 | C35 | H34 | 180.0° | 179.9° |
| N33 | C34 | C35 | CL35 | 179.0° | 180.0° |
| N33 | C34 | C35 | C36 | 0.2° | 0.3° |
| C34 | C35 | CL35 | C36 | 178.7° | 179.8° |
| C34 | C35 | C36 | C37 | 0.5° | 0.5° |
| C34 | C35 | C36 | H36 | 179.5° | 180.0° |
| H34 | C34 | C35 | CL35 | 1.0° | 0.1° |
| H34 | C34 | C35 | C36 | 179.8° | 179.7° |
| CL35 | C35 | C36 | C37 | 179.3° | 179.7° |
| CL35 | C35 | C36 | H36 | 0.7° | 0.2° |
| C35 | C36 | C37 | H36 | 180.0° | 179.5° |
| C35 | C36 | C37 | CL37 | 179.0° | 179.8° |
| H36 | C36 | C37 | CL37 | 1.0° | 0.3° |
