43F
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | O7 | sing | 1.36Å | 1.35Å | |
| C2 | C3 | doub | 1.39Å | 1.37Å | Aromatic |
| C2 | O18 | sing | 1.36Å | 1.36Å | |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C14 | sing | 1.51Å | 1.49Å | |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| O7 | C8 | sing | 1.36Å | 1.36Å | |
| C8 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
| C8 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | CL3 | sing | 1.74Å | 1.72Å | |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | CL2 | sing | 1.74Å | 1.73Å | |
| C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | CL1 | sing | 1.80Å | 1.76Å | |
| O18 | CAA | sing | 1.43Å | 1.43Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| CAA | HAA1 | sing | 1.09Å | 1.10Å | |
| CAA | HAA2 | sing | 1.09Å | 1.10Å | |
| CAA | HAA3 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 122.3° | 119.9° |
| C2 | C1 | O7 | 118.8° | 120.1° |
| C1 | C2 | C3 | 119.2° | 119.8° |
| C1 | C2 | O18 | 121.1° | 120.1° |
| C6 | C1 | O7 | 118.9° | 120.1° |
| C1 | C6 | C5 | 118.9° | 120.0° |
| C1 | C6 | H6 | 120.6° | 120.0° |
| C1 | O7 | C8 | 112.0° | 118.0° |
| C3 | C2 | O18 | 119.7° | 120.1° |
| C2 | C3 | C4 | 118.3° | 120.0° |
| C2 | C3 | H3 | 120.9° | 120.0° |
| C2 | O18 | CAA | 110.2° | 117.0° |
| C3 | C4 | C5 | 122.9° | 120.2° |
| C3 | C4 | C14 | 118.9° | 119.9° |
| C4 | C3 | H3 | 120.8° | 120.0° |
| C5 | C4 | C14 | 118.2° | 119.9° |
| C4 | C5 | C6 | 118.3° | 120.2° |
| C4 | C5 | H5 | 120.8° | 119.9° |
| C4 | C14 | CL1 | 107.1° | 109.5° |
| C4 | C14 | H141 | 110.1° | 109.5° |
| C4 | C14 | H142 | 110.1° | 109.4° |
| C5 | C6 | H6 | 120.6° | 120.1° |
| C6 | C5 | H5 | 120.8° | 119.9° |
| O7 | C8 | C9 | 117.9° | 120.0° |
| O7 | C8 | C13 | 122.8° | 120.1° |
| C9 | C8 | C13 | 119.3° | 119.9° |
| C8 | C9 | C10 | 121.1° | 119.9° |
| C8 | C9 | CL3 | 120.6° | 120.0° |
| C8 | C13 | C12 | 119.7° | 119.9° |
| C8 | C13 | H13 | 120.2° | 120.0° |
| C10 | C9 | CL3 | 118.3° | 120.0° |
| C9 | C10 | C11 | 119.9° | 120.0° |
| C9 | C10 | H10 | 120.0° | 120.0° |
| C10 | C11 | C12 | 120.0° | 120.1° |
| C10 | C11 | CL2 | 117.0° | 119.9° |
| C11 | C10 | H10 | 120.1° | 120.0° |
| C12 | C11 | CL2 | 123.0° | 120.0° |
| C11 | C12 | C13 | 119.9° | 120.1° |
| C11 | C12 | H12 | 120.0° | 120.0° |
| C12 | C13 | H13 | 120.1° | 120.0° |
| C13 | C12 | H12 | 120.0° | 119.9° |
| CL1 | C14 | H141 | 110.1° | 109.5° |
| CL1 | C14 | H142 | 110.1° | 109.5° |
| O18 | CAA | HAA1 | 109.5° | 109.4° |
| O18 | CAA | HAA2 | 109.5° | 109.5° |
| O18 | CAA | HAA3 | 109.5° | 109.5° |
| H141 | C14 | H142 | 109.4° | 109.5° |
| HAA1 | CAA | HAA2 | 109.4° | 109.5° |
| HAA1 | CAA | HAA3 | 109.5° | 109.5° |
| HAA2 | CAA | HAA3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | O7 | 180.0° | 179.7° |
| C1 | C2 | C3 | O18 | 179.9° | 180.0° |
| C1 | C2 | C3 | C4 | 0.4° | 0.1° |
| C2 | C1 | C6 | C5 | 0.4° | 0.0° |
| C2 | C1 | O7 | C8 | 131.3° | 81.2° |
| C1 | C2 | O18 | CAA | 167.7° | 180.0° |
| C2 | C1 | C6 | H6 | 179.6° | 180.0° |
| C1 | C2 | C3 | H3 | 179.7° | 180.0° |
| C6 | C1 | C2 | C3 | 0.0° | 0.0° |
| C6 | C1 | C2 | O18 | 179.9° | 179.9° |
| C1 | C6 | C5 | C4 | 0.6° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C6 | C1 | O7 | C8 | 48.6° | 99.0° |
| C1 | C6 | C5 | H5 | 179.4° | 180.0° |
| O7 | C1 | C2 | C3 | 180.0° | 179.7° |
| O7 | C1 | C2 | O18 | 0.1° | 0.3° |
| O7 | C1 | C6 | C5 | 179.6° | 179.8° |
| C1 | O7 | C8 | C9 | 154.8° | 174.1° |
| C1 | O7 | C8 | C13 | 25.1° | 5.6° |
| O7 | C1 | C6 | H6 | 0.4° | 0.3° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C2 | C3 | C4 | C14 | 179.6° | 180.0° |
| C3 | C2 | O18 | CAA | 12.4° | 0.1° |
| O18 | C2 | C3 | C4 | 179.6° | 179.9° |
| O18 | C2 | C3 | H3 | 0.4° | 0.0° |
| C2 | O18 | CAA | HAA1 | 180.0° | 180.0° |
| C2 | O18 | CAA | HAA2 | 60.0° | 60.0° |
| C2 | O18 | CAA | HAA3 | 60.0° | 60.1° |
| C3 | C4 | C5 | C14 | 179.8° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.0° |
| C3 | C4 | C14 | CL1 | 117.8° | 90.0° |
| C3 | C4 | C5 | H5 | 179.7° | 180.0° |
| C3 | C4 | C14 | H141 | 122.6° | 150.0° |
| C3 | C4 | C14 | H142 | 1.9° | 30.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C5 | C4 | C14 | CL1 | 62.0° | 90.0° |
| C4 | C5 | C6 | H6 | 179.5° | 180.0° |
| C5 | C4 | C3 | H3 | 179.8° | 180.0° |
| C5 | C4 | C14 | H141 | 57.6° | 30.0° |
| C5 | C4 | C14 | H142 | 178.3° | 150.0° |
| C14 | C4 | C5 | C6 | 180.0° | 180.0° |
| C4 | C14 | CL1 | H141 | 119.7° | 120.0° |
| C4 | C14 | CL1 | H142 | 119.7° | 120.0° |
| C14 | C4 | C3 | H3 | 0.4° | 0.0° |
| C14 | C4 | C5 | H5 | 0.1° | 0.0° |
| C4 | C14 | H141 | H142 | 121.1° | 120.0° |
| O7 | C8 | C9 | C13 | 179.8° | 179.7° |
| O7 | C8 | C9 | C10 | 179.8° | 180.0° |
| O7 | C8 | C9 | CL3 | 0.2° | 0.0° |
| O7 | C8 | C13 | C12 | 179.8° | 179.7° |
| O7 | C8 | C13 | H13 | 0.2° | 0.0° |
| C8 | C9 | C10 | CL3 | 179.6° | 180.0° |
| C8 | C9 | C10 | C11 | 0.4° | 0.0° |
| C9 | C8 | C13 | C12 | 0.0° | 0.6° |
| C9 | C8 | C13 | H13 | 180.0° | 179.7° |
| C8 | C9 | C10 | H10 | 179.6° | 180.0° |
| C13 | C8 | C9 | C10 | 0.1° | 0.3° |
| C13 | C8 | C9 | CL3 | 179.6° | 179.7° |
| C8 | C13 | C12 | C11 | 0.4° | 0.7° |
| C8 | C13 | C12 | H13 | 180.0° | 179.6° |
| C8 | C13 | C12 | H12 | 179.7° | 179.7° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.7° | 0.0° |
| C9 | C10 | C11 | CL2 | 179.7° | 180.0° |
| CL3 | C9 | C10 | C11 | 180.0° | 180.0° |
| CL3 | C9 | C10 | H10 | 0.0° | 0.0° |
| C10 | C11 | C12 | CL2 | 179.5° | 180.0° |
| C10 | C11 | C12 | C13 | 0.7° | 0.3° |
| C10 | C11 | C12 | H12 | 179.3° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.6° |
| C11 | C12 | C13 | H13 | 179.6° | 179.7° |
| C12 | C11 | C10 | H10 | 179.2° | 180.0° |
| CL2 | C11 | C12 | C13 | 179.8° | 179.7° |
| CL2 | C11 | C10 | H10 | 0.3° | 0.0° |
| CL2 | C11 | C12 | H12 | 0.2° | 0.1° |
| CL1 | C14 | H141 | H142 | 121.1° | 120.0° |
| O18 | CAA | HAA1 | HAA2 | 120.0° | 120.0° |
| O18 | CAA | HAA1 | HAA3 | 120.0° | 120.0° |
| O18 | CAA | HAA2 | HAA3 | 120.0° | 120.1° |
| H6 | C6 | C5 | H5 | 0.6° | 0.0° |
| H13 | C13 | C12 | H12 | 0.3° | 0.0° |
| HAA1 | CAA | HAA2 | HAA3 | 120.0° | 120.0° |
