UF3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C6 | sing | 1.74Å | 1.74Å | |
| C1 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.36Å | 1.36Å | Aromatic |
| C6 | C5 | sing | 1.36Å | 1.36Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C2 | C3 | doub | 1.40Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.42Å | 1.41Å | Aromatic |
| C3 | N1 | sing | 1.34Å | 1.40Å | Aromatic |
| C4 | C7 | sing | 1.41Å | 1.43Å | Aromatic |
| N1 | C9 | doub | 1.31Å | 1.31Å | Aromatic |
| C7 | N3 | sing | 1.38Å | 1.38Å | |
| C7 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| N3 | C11 | sing | 1.35Å | 1.36Å | |
| C9 | C8 | sing | 1.40Å | 1.41Å | Aromatic |
| C8 | N2 | sing | 1.39Å | 1.40Å | |
| C11 | O1 | doub | 1.21Å | 1.23Å | |
| C11 | C10 | sing | 1.49Å | 1.52Å | |
| N2 | C10 | sing | 1.35Å | 1.35Å | |
| C10 | O2 | doub | 1.21Å | 1.23Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å | |
| N3 | H6 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C6 | C1 | 118.9° | 119.6° |
| CL1 | C6 | C5 | 119.6° | 119.6° |
| C6 | C1 | C2 | 119.6° | 121.1° |
| C1 | C6 | C5 | 121.5° | 120.8° |
| C6 | C1 | H1 | 120.2° | 119.5° |
| C1 | C2 | C3 | 120.3° | 119.8° |
| C2 | C1 | H1 | 120.2° | 119.5° |
| C1 | C2 | H2 | 119.9° | 120.1° |
| C6 | C5 | C4 | 120.1° | 119.6° |
| C6 | C5 | H3 | 120.0° | 120.2° |
| C5 | C4 | C3 | 118.5° | 119.8° |
| C5 | C4 | C7 | 123.3° | 121.4° |
| C4 | C5 | H3 | 120.0° | 120.2° |
| C2 | C3 | C4 | 120.0° | 119.0° |
| C2 | C3 | N1 | 118.6° | 120.9° |
| C3 | C2 | H2 | 119.9° | 120.1° |
| C4 | C3 | N1 | 121.4° | 120.1° |
| C3 | C4 | C7 | 118.2° | 118.9° |
| C3 | N1 | C9 | 119.3° | 122.0° |
| C4 | C7 | N3 | 121.7° | 120.8° |
| C4 | C7 | C8 | 118.4° | 118.1° |
| N1 | C9 | C8 | 123.3° | 121.6° |
| N1 | C9 | H4 | 118.3° | 119.2° |
| N3 | C7 | C8 | 119.9° | 121.1° |
| C7 | N3 | C11 | 122.5° | 120.1° |
| C7 | N3 | H6 | 118.7° | 119.9° |
| C7 | C8 | C9 | 119.4° | 119.4° |
| C7 | C8 | N2 | 119.3° | 120.5° |
| N3 | C11 | O1 | 121.4° | 120.4° |
| N3 | C11 | C10 | 118.1° | 119.2° |
| C11 | N3 | H6 | 118.8° | 120.0° |
| C9 | C8 | N2 | 121.3° | 120.2° |
| C8 | C9 | H4 | 118.4° | 119.2° |
| C8 | N2 | C10 | 123.1° | 120.0° |
| C8 | N2 | H5 | 118.5° | 120.0° |
| O1 | C11 | C10 | 120.6° | 120.4° |
| C11 | C10 | N2 | 117.2° | 119.2° |
| C11 | C10 | O2 | 119.6° | 120.4° |
| N2 | C10 | O2 | 123.1° | 120.4° |
| C10 | N2 | H5 | 118.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C6 | C1 | C5 | 179.9° | 180.0° |
| CL1 | C6 | C1 | C2 | 179.9° | 180.0° |
| CL1 | C6 | C5 | C4 | 180.0° | 180.0° |
| CL1 | C6 | C1 | H1 | 0.1° | 0.2° |
| CL1 | C6 | C5 | H3 | 0.1° | 0.0° |
| C6 | C1 | C2 | H1 | 180.0° | 179.8° |
| C1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C6 | C1 | C2 | H2 | 179.9° | 179.9° |
| C1 | C6 | C5 | H3 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.2° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.0° | 0.0° |
| C1 | C2 | C3 | N1 | 180.0° | 180.0° |
| C6 | C5 | C4 | H3 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.0° |
| C6 | C5 | C4 | C7 | 179.9° | 180.0° |
| C5 | C6 | C1 | H1 | 179.8° | 179.8° |
| C5 | C4 | C3 | C2 | 0.1° | 0.0° |
| C5 | C4 | C3 | C7 | 179.8° | 180.0° |
| C5 | C4 | C3 | N1 | 179.9° | 180.0° |
| C5 | C4 | C7 | N3 | 0.3° | 0.0° |
| C5 | C4 | C7 | C8 | 179.9° | 180.0° |
| C2 | C3 | C4 | N1 | 180.0° | 180.0° |
| C2 | C3 | C4 | C7 | 179.9° | 180.0° |
| C2 | C3 | N1 | C9 | 180.0° | 179.9° |
| C3 | C2 | C1 | H1 | 179.8° | 179.8° |
| C4 | C3 | N1 | C9 | 0.0° | 0.1° |
| C3 | C4 | C7 | N3 | 179.9° | 180.0° |
| C3 | C4 | C7 | C8 | 0.1° | 0.0° |
| C4 | C3 | C2 | H2 | 180.0° | 179.9° |
| C3 | C4 | C5 | H3 | 179.9° | 180.0° |
| N1 | C3 | C4 | C7 | 0.1° | 0.0° |
| C3 | N1 | C9 | C8 | 0.1° | 0.1° |
| N1 | C3 | C2 | H2 | 0.0° | 0.0° |
| C3 | N1 | C9 | H4 | 179.9° | 180.0° |
| C4 | C7 | N3 | C8 | 179.8° | 180.0° |
| C4 | C7 | N3 | C11 | 180.0° | 180.0° |
| C4 | C7 | C8 | C9 | 0.0° | 0.0° |
| C4 | C7 | C8 | N2 | 180.0° | 180.0° |
| C7 | C4 | C5 | H3 | 0.1° | 0.0° |
| C4 | C7 | N3 | H6 | 0.0° | 0.0° |
| N1 | C9 | C8 | C7 | 0.1° | 0.1° |
| N1 | C9 | C8 | H4 | 180.0° | 179.9° |
| N1 | C9 | C8 | N2 | 179.9° | 180.0° |
| C7 | N3 | C11 | H6 | 180.0° | 180.0° |
| N3 | C7 | C8 | C9 | 179.8° | 180.0° |
| N3 | C7 | C8 | N2 | 0.2° | 0.0° |
| C7 | N3 | C11 | O1 | 179.9° | 179.9° |
| C7 | N3 | C11 | C10 | 0.0° | 0.0° |
| C8 | C7 | N3 | C11 | 0.3° | 0.0° |
| C7 | C8 | C9 | N2 | 180.0° | 180.0° |
| C7 | C8 | N2 | C10 | 0.1° | 0.0° |
| C7 | C8 | C9 | H4 | 179.9° | 179.9° |
| C7 | C8 | N2 | H5 | 179.9° | 180.0° |
| C8 | C7 | N3 | H6 | 179.7° | 180.0° |
| N3 | C11 | O1 | C10 | 179.9° | 179.9° |
| N3 | C11 | C10 | N2 | 0.3° | 0.0° |
| N3 | C11 | C10 | O2 | 179.6° | 180.0° |
| C9 | C8 | N2 | C10 | 179.9° | 180.0° |
| C9 | C8 | N2 | H5 | 0.1° | 0.0° |
| C8 | N2 | C10 | C11 | 0.3° | 0.0° |
| C8 | N2 | C10 | H5 | 180.0° | 180.0° |
| C8 | N2 | C10 | O2 | 179.6° | 180.0° |
| N2 | C8 | C9 | H4 | 0.1° | 0.1° |
| O1 | C11 | C10 | N2 | 179.6° | 179.9° |
| O1 | C11 | C10 | O2 | 0.5° | 0.1° |
| O1 | C11 | N3 | H6 | 0.1° | 0.1° |
| C11 | C10 | N2 | O2 | 179.9° | 180.0° |
| C11 | C10 | N2 | H5 | 179.7° | 180.0° |
| C10 | C11 | N3 | H6 | 180.0° | 180.0° |
| O2 | C10 | N2 | H5 | 0.4° | 0.0° |
| H1 | C1 | C2 | H2 | 0.1° | 0.3° |
