IF3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N13 | C12 | doub | 1.30Å | 1.35Å | Aromatic |
| N13 | C04 | sing | 1.36Å | 1.37Å | Aromatic |
| C12 | N11 | sing | 1.36Å | 1.35Å | Aromatic |
| N02 | C01 | sing | 1.47Å | 1.46Å | |
| N02 | C03 | sing | 1.38Å | 1.45Å | |
| C04 | C03 | doub | 1.41Å | 1.44Å | Aromatic |
| C04 | C05 | sing | 1.41Å | 1.38Å | Aromatic |
| C03 | N08 | sing | 1.33Å | 1.33Å | Aromatic |
| N11 | C05 | sing | 1.37Å | 1.36Å | Aromatic |
| N11 | C14 | sing | 1.46Å | 1.46Å | |
| C05 | N06 | doub | 1.33Å | 1.35Å | Aromatic |
| N08 | C07 | doub | 1.33Å | 1.34Å | Aromatic |
| N06 | C07 | sing | 1.32Å | 1.33Å | Aromatic |
| C07 | N09 | sing | 1.38Å | 1.45Å | |
| N09 | C10 | sing | 1.46Å | 1.46Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| N02 | H11 | sing | 0.97Å | 1.00Å | |
| N09 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | N13 | C04 | 107.9° | 109.4° |
| N13 | C12 | N11 | 108.9° | 110.0° |
| N13 | C12 | H7 | 125.5° | 125.0° |
| N13 | C04 | C03 | 135.2° | 134.5° |
| N13 | C04 | C05 | 107.1° | 107.1° |
| C12 | N11 | C05 | 108.4° | 107.4° |
| C12 | N11 | C14 | 127.2° | 126.3° |
| N11 | C12 | H7 | 125.6° | 125.0° |
| C01 | N02 | C03 | 121.2° | 120.0° |
| N02 | C01 | H4 | 109.5° | 109.4° |
| N02 | C01 | H5 | 109.5° | 109.5° |
| N02 | C01 | H6 | 109.5° | 109.5° |
| C01 | N02 | H11 | 106.5° | 120.0° |
| N02 | C03 | C04 | 120.8° | 120.7° |
| N02 | C03 | N08 | 119.9° | 120.7° |
| C03 | N02 | H11 | 106.5° | 120.0° |
| C03 | C04 | C05 | 117.7° | 118.3° |
| C04 | C03 | N08 | 119.2° | 118.5° |
| C04 | C05 | N11 | 107.6° | 106.0° |
| C04 | C05 | N06 | 119.4° | 119.1° |
| C03 | N08 | C07 | 121.1° | 121.1° |
| C05 | N11 | C14 | 124.3° | 126.3° |
| N11 | C05 | N06 | 132.9° | 134.8° |
| N11 | C14 | H8 | 109.5° | 109.5° |
| N11 | C14 | H9 | 109.5° | 109.5° |
| N11 | C14 | H10 | 109.5° | 109.5° |
| C05 | N06 | C07 | 121.2° | 120.6° |
| N08 | C07 | N06 | 121.3° | 122.3° |
| N08 | C07 | N09 | 118.9° | 118.8° |
| N06 | C07 | N09 | 119.8° | 118.9° |
| C07 | N09 | C10 | 120.2° | 120.1° |
| C07 | N09 | H12 | 106.7° | 120.0° |
| N09 | C10 | H1 | 109.5° | 109.5° |
| N09 | C10 | H2 | 109.5° | 109.4° |
| N09 | C10 | H3 | 109.5° | 109.5° |
| C10 | N09 | H12 | 106.7° | 120.0° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H1 | C10 | H3 | 109.5° | 109.4° |
| H2 | C10 | H3 | 109.4° | 109.5° |
| H4 | C01 | H5 | 109.4° | 109.5° |
| H4 | C01 | H6 | 109.5° | 109.5° |
| H5 | C01 | H6 | 109.5° | 109.5° |
| H8 | C14 | H9 | 109.4° | 109.4° |
| H8 | C14 | H10 | 109.5° | 109.5° |
| H9 | C14 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N13 | C12 | N11 | H7 | 180.0° | 180.0° |
| C12 | N13 | C04 | C03 | 179.9° | 180.0° |
| C12 | N13 | C04 | C05 | 0.3° | 0.0° |
| N13 | C12 | N11 | C05 | 0.6° | 0.1° |
| N13 | C12 | N11 | C14 | 179.1° | 180.0° |
| C04 | N13 | C12 | N11 | 0.2° | 0.1° |
| N13 | C04 | C03 | N02 | 0.5° | 0.2° |
| N13 | C04 | C03 | C05 | 179.9° | 180.0° |
| N13 | C04 | C03 | N08 | 179.8° | 180.0° |
| N13 | C04 | C05 | N11 | 0.6° | 0.0° |
| N13 | C04 | C05 | N06 | 179.6° | 180.0° |
| C04 | N13 | C12 | H7 | 179.8° | 180.0° |
| C12 | N11 | C05 | C04 | 0.8° | 0.0° |
| C12 | N11 | C05 | C14 | 179.8° | 180.0° |
| C12 | N11 | C05 | N06 | 179.5° | 180.0° |
| C12 | N11 | C14 | H8 | 180.0° | 90.0° |
| C12 | N11 | C14 | H9 | 60.0° | 150.0° |
| C12 | N11 | C14 | H10 | 60.0° | 30.0° |
| C01 | N02 | C03 | H11 | 121.6° | 180.0° |
| C01 | N02 | C03 | C04 | 168.8° | 179.7° |
| C01 | N02 | C03 | N08 | 10.9° | 0.0° |
| N02 | C01 | H4 | H5 | 120.0° | 120.0° |
| N02 | C01 | H4 | H6 | 120.0° | 120.0° |
| N02 | C01 | H5 | H6 | 120.0° | 120.0° |
| N02 | C03 | C04 | N08 | 179.7° | 179.8° |
| N02 | C03 | C04 | C05 | 179.6° | 179.8° |
| N02 | C03 | N08 | C07 | 178.7° | 179.8° |
| C03 | N02 | C01 | H4 | 180.0° | 60.0° |
| C03 | N02 | C01 | H5 | 60.0° | 180.0° |
| C03 | N02 | C01 | H6 | 60.0° | 60.0° |
| C03 | C04 | C05 | N11 | 179.5° | 180.0° |
| C03 | C04 | C05 | N06 | 0.5° | 0.0° |
| C04 | C03 | N08 | C07 | 1.0° | 0.0° |
| C04 | C03 | N02 | H11 | 69.5° | 0.3° |
| C05 | C04 | C03 | N08 | 0.1° | 0.0° |
| C04 | C05 | N11 | N06 | 178.7° | 180.0° |
| C04 | C05 | N11 | C14 | 179.0° | 180.0° |
| C04 | C05 | N06 | C07 | 0.3° | 0.1° |
| C03 | N08 | C07 | N06 | 1.2° | 0.1° |
| C03 | N08 | C07 | N09 | 178.4° | 180.0° |
| N08 | C03 | N02 | H11 | 110.7° | 180.0° |
| N11 | C05 | N06 | C07 | 179.0° | 180.0° |
| C05 | N11 | C12 | H7 | 179.4° | 180.0° |
| C05 | N11 | C14 | H8 | 0.3° | 90.0° |
| C05 | N11 | C14 | H9 | 120.2° | 30.0° |
| C05 | N11 | C14 | H10 | 119.7° | 150.0° |
| C14 | N11 | C05 | N06 | 0.3° | 0.0° |
| C14 | N11 | C12 | H7 | 0.8° | 0.0° |
| N11 | C14 | H8 | H9 | 120.0° | 120.0° |
| N11 | C14 | H8 | H10 | 120.0° | 120.0° |
| N11 | C14 | H9 | H10 | 120.0° | 120.0° |
| C05 | N06 | C07 | N08 | 0.5° | 0.1° |
| C05 | N06 | C07 | N09 | 179.1° | 180.0° |
| N08 | C07 | N06 | N09 | 179.6° | 179.9° |
| N08 | C07 | N09 | C10 | 150.9° | 0.1° |
| N08 | C07 | N09 | H12 | 29.3° | 180.0° |
| N06 | C07 | N09 | C10 | 28.8° | 180.0° |
| N06 | C07 | N09 | H12 | 150.3° | 0.1° |
| C07 | N09 | C10 | H12 | 121.5° | 179.9° |
| C07 | N09 | C10 | H1 | 180.0° | 60.0° |
| C07 | N09 | C10 | H2 | 60.0° | 60.0° |
| C07 | N09 | C10 | H3 | 60.0° | 179.9° |
| N09 | C10 | H1 | H2 | 120.0° | 120.0° |
| N09 | C10 | H1 | H3 | 120.0° | 120.0° |
| N09 | C10 | H2 | H3 | 120.0° | 120.0° |
| H1 | C10 | H2 | H3 | 120.0° | 120.0° |
| H1 | C10 | N09 | H12 | 58.5° | 119.9° |
| H2 | C10 | N09 | H12 | 178.5° | 120.1° |
| H3 | C10 | N09 | H12 | 61.6° | 0.1° |
| H4 | C01 | H5 | H6 | 120.0° | 120.0° |
| H4 | C01 | N02 | H11 | 58.4° | 120.0° |
| H5 | C01 | N02 | H11 | 61.6° | 0.0° |
| H6 | C01 | N02 | H11 | 178.4° | 120.0° |
| H8 | C14 | H9 | H10 | 120.0° | 120.0° |
