PVF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C11 | sing | 1.47Å | 1.47Å | |
| C11 | C10 | sing | 1.51Å | 1.51Å | |
| C10 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | O1 | sing | 1.36Å | 1.37Å | |
| O1 | C7 | sing | 1.43Å | 1.44Å | |
| C7 | C6 | sing | 1.51Å | 1.51Å | |
| C6 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | CL1 | sing | 1.74Å | 1.74Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | H8 | sing | 1.08Å | 1.08Å | |
| C19 | H9 | sing | 1.08Å | 1.08Å | |
| C20 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| N1 | H13 | sing | 1.01Å | 1.00Å | |
| N1 | H14 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C11 | C10 | 114.0° | 109.4° |
| N1 | C11 | H11 | 108.3° | 109.5° |
| N1 | C11 | H12 | 108.3° | 109.5° |
| C11 | N1 | H13 | 109.5° | 111.0° |
| C11 | N1 | H14 | 109.5° | 111.0° |
| C11 | C10 | C18 | 120.4° | 120.0° |
| C11 | C10 | C9 | 120.0° | 120.0° |
| C10 | C11 | H11 | 108.3° | 109.4° |
| C10 | C11 | H12 | 108.4° | 109.5° |
| C18 | C10 | C9 | 119.5° | 120.0° |
| C10 | C18 | C19 | 119.5° | 120.1° |
| C10 | C18 | H8 | 120.2° | 119.9° |
| C10 | C9 | C8 | 120.8° | 119.9° |
| C10 | C9 | H7 | 119.6° | 120.0° |
| C18 | C19 | C20 | 120.9° | 120.1° |
| C19 | C18 | H8 | 120.3° | 120.0° |
| C18 | C19 | H9 | 119.6° | 119.9° |
| C9 | C8 | C20 | 119.2° | 120.0° |
| C9 | C8 | O1 | 118.9° | 120.0° |
| C8 | C9 | H7 | 119.6° | 120.1° |
| C19 | C20 | C8 | 120.1° | 119.9° |
| C20 | C19 | H9 | 119.5° | 120.0° |
| C19 | C20 | H10 | 119.9° | 120.0° |
| C20 | C8 | O1 | 121.8° | 120.0° |
| C8 | C20 | H10 | 120.0° | 120.1° |
| C8 | O1 | C7 | 120.3° | 117.0° |
| O1 | C7 | C6 | 114.3° | 109.5° |
| O1 | C7 | H5 | 108.3° | 109.4° |
| O1 | C7 | H6 | 108.2° | 109.5° |
| C7 | C6 | C3 | 120.1° | 120.0° |
| C7 | C6 | C5 | 121.8° | 120.0° |
| C6 | C7 | H5 | 108.3° | 109.5° |
| C6 | C7 | H6 | 108.3° | 109.5° |
| C3 | C6 | C5 | 118.1° | 120.0° |
| C6 | C3 | C2 | 121.8° | 120.0° |
| C6 | C3 | H2 | 119.1° | 120.0° |
| C6 | C5 | C4 | 121.1° | 120.0° |
| C6 | C5 | H4 | 119.5° | 120.0° |
| C3 | C2 | C1 | 118.8° | 120.0° |
| C3 | C2 | H1 | 120.6° | 120.0° |
| C2 | C3 | H2 | 119.1° | 120.0° |
| C5 | C4 | C1 | 119.2° | 120.0° |
| C5 | C4 | H3 | 120.4° | 120.0° |
| C4 | C5 | H4 | 119.5° | 120.0° |
| C2 | C1 | C4 | 121.0° | 120.0° |
| C2 | C1 | CL1 | 119.4° | 120.0° |
| C1 | C2 | H1 | 120.6° | 120.0° |
| C4 | C1 | CL1 | 119.6° | 120.0° |
| C1 | C4 | H3 | 120.4° | 120.0° |
| H5 | C7 | H6 | 109.4° | 109.5° |
| H11 | C11 | H12 | 109.5° | 109.5° |
| H13 | N1 | H14 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C11 | C10 | H11 | 120.7° | 119.9° |
| N1 | C11 | C10 | H12 | 120.7° | 120.0° |
| N1 | C11 | C10 | C18 | 113.3° | 90.0° |
| N1 | C11 | C10 | C9 | 67.0° | 90.0° |
| N1 | C11 | H11 | H12 | 117.9° | 120.0° |
| C11 | N1 | H13 | H14 | 120.0° | 123.9° |
| C11 | C10 | C18 | C9 | 179.6° | 180.0° |
| C11 | C10 | C18 | C19 | 178.4° | 180.0° |
| C11 | C10 | C9 | C8 | 180.0° | 180.0° |
| C11 | C10 | C9 | H7 | 0.0° | 0.1° |
| C11 | C10 | C18 | H8 | 1.6° | 0.0° |
| C10 | C11 | H11 | H12 | 118.0° | 120.0° |
| C10 | C11 | N1 | H13 | 180.0° | 56.0° |
| C10 | C11 | N1 | H14 | 60.0° | 180.0° |
| C10 | C18 | C19 | H8 | 180.0° | 180.0° |
| C18 | C10 | C9 | C8 | 0.3° | 0.0° |
| C10 | C18 | C19 | C20 | 1.2° | 0.0° |
| C18 | C10 | C9 | H7 | 179.7° | 179.9° |
| C10 | C18 | C19 | H9 | 178.8° | 180.0° |
| C18 | C10 | C11 | H11 | 126.0° | 150.0° |
| C18 | C10 | C11 | H12 | 7.4° | 30.0° |
| C9 | C10 | C18 | C19 | 1.2° | 0.0° |
| C10 | C9 | C8 | H7 | 180.0° | 179.9° |
| C10 | C9 | C8 | C20 | 2.0° | 0.0° |
| C10 | C9 | C8 | O1 | 178.3° | 179.7° |
| C9 | C10 | C18 | H8 | 178.8° | 180.0° |
| C9 | C10 | C11 | H11 | 53.6° | 30.0° |
| C9 | C10 | C11 | H12 | 172.3° | 150.0° |
| C18 | C19 | C20 | H9 | 180.0° | 180.0° |
| C18 | C19 | C20 | C8 | 0.4° | 0.0° |
| C18 | C19 | C20 | H10 | 179.5° | 179.8° |
| C9 | C8 | C20 | C19 | 2.0° | 0.1° |
| C9 | C8 | C20 | O1 | 176.2° | 179.7° |
| C9 | C8 | O1 | C7 | 156.1° | 179.7° |
| C9 | C8 | C20 | H10 | 178.0° | 179.7° |
| C19 | C20 | C8 | H10 | 180.0° | 179.8° |
| C19 | C20 | C8 | O1 | 178.2° | 179.8° |
| C20 | C19 | C18 | H8 | 178.8° | 180.0° |
| C20 | C8 | O1 | C7 | 27.6° | 0.0° |
| C20 | C8 | C9 | H7 | 178.0° | 180.0° |
| C8 | C20 | C19 | H9 | 179.6° | 179.9° |
| C8 | O1 | C7 | C6 | 163.3° | 180.0° |
| C8 | O1 | C7 | H5 | 42.6° | 60.0° |
| C8 | O1 | C7 | H6 | 76.0° | 60.0° |
| O1 | C8 | C9 | H7 | 1.7° | 0.3° |
| O1 | C8 | C20 | H10 | 1.8° | 0.0° |
| O1 | C7 | C6 | H5 | 120.7° | 120.0° |
| O1 | C7 | C6 | H6 | 120.7° | 120.0° |
| O1 | C7 | C6 | C3 | 156.7° | 90.0° |
| O1 | C7 | C6 | C5 | 25.1° | 89.7° |
| O1 | C7 | H5 | H6 | 117.8° | 120.0° |
| C7 | C6 | C3 | C5 | 178.2° | 179.7° |
| C7 | C6 | C3 | C2 | 177.1° | 179.9° |
| C7 | C6 | C5 | C4 | 177.7° | 180.0° |
| C7 | C6 | C3 | H2 | 2.9° | 0.0° |
| C7 | C6 | C5 | H4 | 2.3° | 0.1° |
| C6 | C7 | H5 | H6 | 117.8° | 120.0° |
| C6 | C3 | C2 | H2 | 180.0° | 180.0° |
| C3 | C6 | C5 | C4 | 0.5° | 0.3° |
| C6 | C3 | C2 | C1 | 1.3° | 0.1° |
| C6 | C3 | C2 | H1 | 178.7° | 180.0° |
| C3 | C6 | C5 | H4 | 179.5° | 179.7° |
| C3 | C6 | C7 | H5 | 82.6° | 150.0° |
| C3 | C6 | C7 | H6 | 36.0° | 30.0° |
| C5 | C6 | C3 | C2 | 1.2° | 0.3° |
| C6 | C5 | C4 | H4 | 180.0° | 180.0° |
| C6 | C5 | C4 | C1 | 0.1° | 0.0° |
| C5 | C6 | C3 | H2 | 178.8° | 179.7° |
| C6 | C5 | C4 | H3 | 180.0° | 180.0° |
| C5 | C6 | C7 | H5 | 95.6° | 30.3° |
| C5 | C6 | C7 | H6 | 145.8° | 150.3° |
| C3 | C2 | C1 | H1 | 180.0° | 179.9° |
| C3 | C2 | C1 | C4 | 0.7° | 0.4° |
| C3 | C2 | C1 | CL1 | 179.3° | 180.0° |
| C5 | C4 | C1 | C2 | 0.0° | 0.3° |
| C5 | C4 | C1 | H3 | 180.0° | 180.0° |
| C5 | C4 | C1 | CL1 | 178.6° | 180.0° |
| C2 | C1 | C4 | CL1 | 178.6° | 179.6° |
| C1 | C2 | C3 | H2 | 178.7° | 180.0° |
| C2 | C1 | C4 | H3 | 179.9° | 179.7° |
| C4 | C1 | C2 | H1 | 179.3° | 179.7° |
| C1 | C4 | C5 | H4 | 179.9° | 180.0° |
| CL1 | C1 | C2 | H1 | 0.7° | 0.1° |
| CL1 | C1 | C4 | H3 | 1.4° | 0.1° |
| H1 | C2 | C3 | H2 | 1.3° | 0.1° |
| H3 | C4 | C5 | H4 | 0.0° | 0.0° |
| H8 | C18 | C19 | H9 | 1.2° | 0.0° |
| H9 | C19 | C20 | H10 | 0.5° | 0.3° |
| H11 | C11 | N1 | H13 | 59.4° | 63.9° |
| H11 | C11 | N1 | H14 | 60.6° | 60.1° |
| H12 | C11 | N1 | H13 | 59.3° | 176.0° |
| H12 | C11 | N1 | H14 | 179.3° | 60.0° |
