3CA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C9 | doub | 1.35Å | 1.36Å | |
| C9 | O91 | sing | 1.22Å | 1.21Å | |
| C9 | C8 | sing | 1.47Å | 1.51Å | |
| O91 | H91 | sing | 4.98Å | 0.95Å | |
| C8 | C10 | sing | 1.40Å | 1.43Å | Aromatic |
| C8 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | O10 | sing | 1.36Å | 1.40Å | |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| O10 | H10 | sing | 0.97Å | 0.95Å | |
| C11 | C12 | sing | 1.38Å | 1.37Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C12 | C13 | doub | 1.40Å | 1.47Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | C7 | sing | 1.39Å | 1.43Å | Aromatic |
| C13 | C3 | sing | 1.48Å | 1.39Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C3 | C2 | sing | 1.39Å | 1.45Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.47Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.37Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C4 | CL | sing | 1.74Å | 1.77Å | |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | CL1 | sing | 1.74Å | 1.76Å | |
| C6 | C1 | sing | 1.39Å | 1.42Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C9 | O91 | 121.0° | 120.0° |
| O1 | C9 | C8 | 114.3° | 120.0° |
| O91 | C9 | C8 | 124.8° | 120.1° |
| C9 | O91 | H91 | 120.9° | 21.7° |
| C9 | C8 | C10 | 120.5° | 120.1° |
| C9 | C8 | C7 | 120.9° | 120.2° |
| C10 | C8 | C7 | 118.6° | 119.7° |
| C8 | C10 | O10 | 119.8° | 120.0° |
| C8 | C10 | C11 | 120.8° | 120.0° |
| C8 | C7 | C13 | 122.8° | 119.8° |
| C8 | C7 | H7 | 117.0° | 120.1° |
| O10 | C10 | C11 | 119.4° | 120.0° |
| C10 | O10 | H10 | 119.8° | 106.7° |
| C10 | C11 | C12 | 120.7° | 120.2° |
| C10 | C11 | H11 | 120.4° | 119.9° |
| C12 | C11 | H11 | 118.9° | 119.9° |
| C11 | C12 | C13 | 121.6° | 120.3° |
| C11 | C12 | H12 | 115.7° | 119.8° |
| C13 | C12 | H12 | 122.7° | 119.9° |
| C12 | C13 | C7 | 115.5° | 120.0° |
| C12 | C13 | C3 | 122.7° | 120.0° |
| C7 | C13 | C3 | 121.7° | 120.0° |
| C13 | C7 | H7 | 120.2° | 120.1° |
| C13 | C3 | C2 | 119.7° | 120.1° |
| C13 | C3 | C4 | 123.0° | 120.1° |
| C2 | C3 | C4 | 117.3° | 119.8° |
| C3 | C2 | C1 | 120.8° | 119.9° |
| C3 | C2 | H2 | 122.4° | 120.1° |
| C3 | C4 | CL | 121.5° | 120.1° |
| C3 | C4 | C5 | 119.0° | 119.9° |
| C1 | C2 | H2 | 116.7° | 120.1° |
| C2 | C1 | C6 | 121.1° | 120.2° |
| C2 | C1 | H1 | 117.9° | 119.9° |
| CL | C4 | C5 | 119.4° | 120.0° |
| C4 | C5 | C6 | 122.6° | 120.1° |
| C4 | C5 | H5 | 117.8° | 120.0° |
| C6 | C5 | H5 | 119.7° | 119.9° |
| C5 | C6 | CL1 | 120.4° | 119.9° |
| C5 | C6 | C1 | 119.1° | 120.2° |
| CL1 | C6 | C1 | 120.5° | 119.9° |
| C6 | C1 | H1 | 121.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C9 | O91 | C8 | 179.9° | 179.9° |
| O1 | C9 | O91 | H91 | 179.9° | 172.2° |
| O1 | C9 | C8 | C10 | 20.0° | 179.7° |
| O1 | C9 | C8 | C7 | 160.1° | 0.0° |
| O91 | C9 | C8 | C10 | 159.9° | 0.2° |
| O91 | C9 | C8 | C7 | 20.0° | 180.0° |
| C8 | C9 | O91 | H91 | 0.1° | 7.8° |
| C9 | C8 | C10 | C7 | 179.9° | 179.7° |
| C9 | C8 | C10 | O10 | 0.4° | 0.3° |
| C9 | C8 | C10 | C11 | 179.9° | 179.7° |
| C9 | C8 | C7 | C13 | 179.6° | 180.0° |
| C9 | C8 | C7 | H7 | 0.4° | 0.0° |
| C8 | C10 | O10 | C11 | 179.6° | 179.5° |
| C8 | C10 | O10 | H10 | 180.0° | 90.5° |
| C8 | C10 | C11 | C12 | 0.1° | 0.5° |
| C8 | C10 | C11 | H11 | 179.8° | 179.7° |
| C10 | C8 | C7 | C13 | 0.5° | 0.2° |
| C10 | C8 | C7 | H7 | 179.4° | 179.7° |
| C7 | C8 | C10 | O10 | 179.5° | 180.0° |
| C7 | C8 | C10 | C11 | 0.1° | 0.5° |
| C8 | C7 | C13 | C12 | 0.7° | 0.1° |
| C8 | C7 | C13 | H7 | 180.0° | 179.9° |
| C8 | C7 | C13 | C3 | 179.6° | 180.0° |
| O10 | C10 | C11 | C12 | 179.7° | 180.0° |
| O10 | C10 | C11 | H11 | 0.3° | 0.2° |
| C11 | C10 | O10 | H10 | 0.4° | 90.0° |
| C10 | C11 | C12 | H11 | 179.9° | 179.8° |
| C10 | C11 | C12 | C13 | 0.1° | 0.2° |
| C10 | C11 | C12 | H12 | 179.9° | 179.7° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C7 | 0.5° | 0.1° |
| C11 | C12 | C13 | C3 | 179.4° | 180.0° |
| H11 | C11 | C12 | C13 | 180.0° | 180.0° |
| H11 | C11 | C12 | H12 | 0.1° | 0.0° |
| C12 | C13 | C7 | C3 | 178.9° | 179.9° |
| C12 | C13 | C7 | H7 | 179.3° | 180.0° |
| C12 | C13 | C3 | C2 | 41.2° | 50.1° |
| C12 | C13 | C3 | C4 | 139.1° | 129.7° |
| H12 | C12 | C13 | C7 | 179.5° | 180.0° |
| H12 | C12 | C13 | C3 | 0.6° | 0.1° |
| C7 | C13 | C3 | C2 | 140.0° | 130.0° |
| C7 | C13 | C3 | C4 | 39.7° | 50.2° |
| C3 | C13 | C7 | H7 | 0.3° | 0.1° |
| C13 | C3 | C2 | C4 | 179.7° | 179.8° |
| C13 | C3 | C2 | C1 | 179.8° | 179.9° |
| C13 | C3 | C2 | H2 | 0.2° | 0.0° |
| C13 | C3 | C4 | CL | 1.2° | 0.2° |
| C13 | C3 | C4 | C5 | 179.8° | 179.7° |
| C3 | C2 | C1 | H2 | 180.0° | 179.9° |
| C2 | C3 | C4 | CL | 178.5° | 180.0° |
| C2 | C3 | C4 | C5 | 0.5° | 0.5° |
| C3 | C2 | C1 | C6 | 0.2° | 0.0° |
| C3 | C2 | C1 | H1 | 179.8° | 180.0° |
| C4 | C3 | C2 | C1 | 0.5° | 0.2° |
| C4 | C3 | C2 | H2 | 179.5° | 179.8° |
| C3 | C4 | CL | C5 | 179.0° | 179.6° |
| C3 | C4 | C5 | C6 | 0.1° | 0.5° |
| C3 | C4 | C5 | H5 | 179.9° | 179.7° |
| C2 | C1 | C6 | C5 | 0.2° | 0.0° |
| C2 | C1 | C6 | CL1 | 180.0° | 180.0° |
| C2 | C1 | C6 | H1 | 180.0° | 180.0° |
| H2 | C2 | C1 | C6 | 179.8° | 180.0° |
| H2 | C2 | C1 | H1 | 0.2° | 0.0° |
| CL | C4 | C5 | C6 | 178.9° | 180.0° |
| CL | C4 | C5 | H5 | 1.2° | 0.2° |
| C4 | C5 | C6 | H5 | 180.0° | 179.8° |
| C4 | C5 | C6 | CL1 | 179.9° | 179.8° |
| C4 | C5 | C6 | C1 | 0.2° | 0.2° |
| C5 | C6 | CL1 | C1 | 179.9° | 180.0° |
| C5 | C6 | C1 | H1 | 179.8° | 180.0° |
| H5 | C5 | C6 | CL1 | 0.0° | 0.0° |
| H5 | C5 | C6 | C1 | 179.8° | 180.0° |
| CL1 | C6 | C1 | H1 | 0.0° | 0.0° |
