DIF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.42Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.42Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | CL2 | sing | 1.74Å | 1.77Å | |
| C2 | C3 | sing | 1.39Å | 1.45Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.44Å | Aromatic |
| C3 | N1 | sing | 1.40Å | 1.47Å | |
| C4 | CL4 | sing | 1.74Å | 1.77Å | |
| C4 | C5 | sing | 1.38Å | 1.42Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| N1 | C8 | sing | 1.39Å | 1.46Å | |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C7 | C8 | doub | 1.39Å | 1.45Å | Aromatic |
| C7 | C12 | sing | 1.38Å | 1.43Å | Aromatic |
| C7 | C13 | sing | 1.51Å | 1.55Å | |
| C8 | C9 | sing | 1.39Å | 1.43Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| C10 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C11 | C12 | doub | 1.38Å | 1.42Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | C14 | sing | 1.51Å | 1.51Å | |
| C13 | H131 | sing | 1.09Å | 1.12Å | |
| C13 | H132 | sing | 1.09Å | 1.11Å | |
| C14 | O1 | sing | 1.34Å | 1.25Å | |
| C14 | O2 | doub | 1.21Å | 1.24Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.6° | 120.1° |
| C2 | C1 | H1 | 119.8° | 120.0° |
| C1 | C2 | CL2 | 115.8° | 120.1° |
| C1 | C2 | C3 | 120.0° | 119.9° |
| C6 | C1 | H1 | 119.6° | 119.9° |
| C1 | C6 | C5 | 120.1° | 120.2° |
| C1 | C6 | H6 | 120.1° | 119.9° |
| CL2 | C2 | C3 | 124.1° | 120.0° |
| C2 | C3 | C4 | 118.5° | 119.8° |
| C2 | C3 | N1 | 123.4° | 120.1° |
| C4 | C3 | N1 | 118.1° | 120.0° |
| C3 | C4 | CL4 | 122.6° | 120.1° |
| C3 | C4 | C5 | 120.4° | 119.9° |
| C3 | N1 | C8 | 137.2° | 120.0° |
| C3 | N1 | HN1 | 102.7° | 119.9° |
| CL4 | C4 | C5 | 117.1° | 120.1° |
| C4 | C5 | C6 | 120.4° | 120.1° |
| C4 | C5 | H5 | 120.0° | 119.9° |
| C6 | C5 | H5 | 119.5° | 120.0° |
| C5 | C6 | H6 | 119.8° | 119.9° |
| C8 | N1 | HN1 | 102.8° | 120.1° |
| N1 | C8 | C7 | 119.5° | 120.1° |
| N1 | C8 | C9 | 121.3° | 120.1° |
| C8 | C7 | C12 | 119.2° | 120.0° |
| C8 | C7 | C13 | 124.3° | 120.0° |
| C7 | C8 | C9 | 119.2° | 119.8° |
| C12 | C7 | C13 | 116.4° | 120.0° |
| C7 | C12 | C11 | 120.5° | 120.1° |
| C7 | C12 | H12 | 120.1° | 120.0° |
| C7 | C13 | C14 | 116.2° | 109.5° |
| C7 | C13 | H131 | 109.8° | 109.5° |
| C7 | C13 | H132 | 109.8° | 109.5° |
| C8 | C9 | C10 | 120.5° | 119.9° |
| C8 | C9 | H9 | 120.3° | 120.0° |
| C10 | C9 | H9 | 119.2° | 120.1° |
| C9 | C10 | C11 | 120.4° | 120.1° |
| C9 | C10 | H10 | 119.7° | 119.9° |
| C11 | C10 | H10 | 119.9° | 120.0° |
| C10 | C11 | C12 | 120.1° | 120.1° |
| C10 | C11 | H11 | 119.9° | 119.9° |
| C12 | C11 | H11 | 120.0° | 119.9° |
| C11 | C12 | H12 | 119.3° | 119.9° |
| C14 | C13 | H131 | 109.7° | 109.4° |
| C14 | C13 | H132 | 109.7° | 109.5° |
| C13 | C14 | O1 | 118.8° | 120.0° |
| C13 | C14 | O2 | 117.9° | 120.0° |
| H131 | C13 | H132 | 100.4° | 109.5° |
| O1 | C14 | O2 | 123.2° | 120.0° |
| C14 | O1 | HO1 | 118.8° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 180.0° |
| C1 | C2 | CL2 | C3 | 175.7° | 180.0° |
| C1 | C2 | C3 | C4 | 0.5° | 0.4° |
| C1 | C2 | C3 | N1 | 178.8° | 179.9° |
| C2 | C1 | C6 | C5 | 0.7° | 0.0° |
| C2 | C1 | C6 | H6 | 179.3° | 180.0° |
| C6 | C1 | C2 | CL2 | 176.7° | 180.0° |
| C6 | C1 | C2 | C3 | 0.8° | 0.1° |
| C1 | C6 | C5 | C4 | 0.3° | 0.3° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | H5 | 179.7° | 180.0° |
| H1 | C1 | C2 | CL2 | 3.3° | 0.0° |
| H1 | C1 | C2 | C3 | 179.2° | 180.0° |
| H1 | C1 | C6 | C5 | 179.3° | 180.0° |
| H1 | C1 | C6 | H6 | 0.7° | 0.1° |
| CL2 | C2 | C3 | C4 | 176.0° | 179.7° |
| CL2 | C2 | C3 | N1 | 5.6° | 0.0° |
| C2 | C3 | C4 | N1 | 178.5° | 179.7° |
| C2 | C3 | C4 | CL4 | 179.5° | 179.9° |
| C2 | C3 | C4 | C5 | 0.1° | 0.6° |
| C2 | C3 | N1 | C8 | 56.4° | 120.1° |
| C2 | C3 | N1 | HN1 | 68.9° | 60.0° |
| C3 | C4 | CL4 | C5 | 179.6° | 179.5° |
| C3 | C4 | C5 | C6 | 0.0° | 0.5° |
| C3 | C4 | C5 | H5 | 180.0° | 179.7° |
| C4 | C3 | N1 | C8 | 122.0° | 60.2° |
| C4 | C3 | N1 | HN1 | 112.7° | 119.8° |
| N1 | C3 | C4 | CL4 | 1.0° | 0.2° |
| N1 | C3 | C4 | C5 | 178.5° | 179.7° |
| C3 | N1 | C8 | HN1 | 125.3° | 180.0° |
| C3 | N1 | C8 | C7 | 161.1° | 179.4° |
| C3 | N1 | C8 | C9 | 19.0° | 0.0° |
| CL4 | C4 | C5 | C6 | 179.6° | 180.0° |
| CL4 | C4 | C5 | H5 | 0.4° | 0.2° |
| C4 | C5 | C6 | H5 | 180.0° | 179.8° |
| C4 | C5 | C6 | H6 | 179.7° | 179.8° |
| H5 | C5 | C6 | H6 | 0.3° | 0.0° |
| N1 | C8 | C7 | C9 | 180.0° | 179.5° |
| N1 | C8 | C7 | C12 | 180.0° | 179.9° |
| N1 | C8 | C7 | C13 | 0.3° | 0.3° |
| N1 | C8 | C9 | C10 | 179.9° | 179.9° |
| N1 | C8 | C9 | H9 | 0.1° | 0.2° |
| HN1 | N1 | C8 | C7 | 35.8° | 0.5° |
| HN1 | N1 | C8 | C9 | 144.3° | 180.0° |
| C8 | C7 | C12 | C13 | 179.7° | 179.7° |
| C7 | C8 | C9 | C10 | 0.2° | 0.6° |
| C7 | C8 | C9 | H9 | 179.8° | 179.7° |
| C8 | C7 | C12 | C11 | 0.0° | 0.3° |
| C8 | C7 | C12 | H12 | 180.0° | 179.6° |
| C8 | C7 | C13 | C14 | 67.3° | 90.3° |
| C8 | C7 | C13 | H131 | 57.9° | 149.7° |
| C8 | C7 | C13 | H132 | 167.5° | 29.7° |
| C12 | C7 | C8 | C9 | 0.0° | 0.6° |
| C7 | C12 | C11 | C10 | 0.0° | 0.0° |
| C7 | C12 | C11 | H12 | 180.0° | 180.0° |
| C7 | C12 | C11 | H11 | 180.0° | 179.9° |
| C12 | C7 | C13 | C14 | 113.1° | 90.0° |
| C12 | C7 | C13 | H131 | 121.7° | 29.9° |
| C12 | C7 | C13 | H132 | 12.2° | 150.0° |
| C13 | C7 | C8 | C9 | 179.7° | 179.7° |
| C13 | C7 | C12 | C11 | 179.7° | 180.0° |
| C13 | C7 | C12 | H12 | 0.4° | 0.0° |
| C7 | C13 | C14 | H131 | 125.3° | 120.0° |
| C7 | C13 | C14 | H132 | 125.3° | 120.1° |
| C7 | C13 | H131 | H132 | 115.6° | 120.1° |
| C7 | C13 | C14 | O1 | 91.8° | 180.0° |
| C7 | C13 | C14 | O2 | 89.6° | 0.1° |
| C8 | C9 | C10 | H9 | 180.0° | 179.7° |
| C8 | C9 | C10 | C11 | 0.2° | 0.3° |
| C8 | C9 | C10 | H10 | 179.8° | 179.7° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.1° | 0.0° |
| C9 | C10 | C11 | H11 | 179.8° | 180.0° |
| H9 | C9 | C10 | C11 | 179.8° | 180.0° |
| H9 | C9 | C10 | H10 | 0.2° | 0.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | H12 | 180.0° | 179.9° |
| H10 | C10 | C11 | C12 | 179.9° | 180.0° |
| H10 | C10 | C11 | H11 | 0.1° | 0.0° |
| H11 | C11 | C12 | H12 | 0.0° | 0.1° |
| C14 | C13 | H131 | H132 | 115.5° | 120.0° |
| C13 | C14 | O1 | O2 | 178.4° | 180.0° |
| C13 | C14 | O1 | HO1 | 180.0° | 180.0° |
| H131 | C13 | C14 | O1 | 142.9° | 60.0° |
| H131 | C13 | C14 | O2 | 35.6° | 120.0° |
| H132 | C13 | C14 | O1 | 33.4° | 60.0° |
| H132 | C13 | C14 | O2 | 145.1° | 120.0° |
| O2 | C14 | O1 | HO1 | 1.6° | 0.0° |
