VF3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C3 | doub | 1.33Å | 1.36Å | Aromatic |
| C | C1 | sing | 1.38Å | 1.35Å | Aromatic |
| C3 | S | sing | 1.76Å | 1.58Å | Aromatic |
| C1 | C2 | doub | 1.33Å | 1.38Å | Aromatic |
| S | C2 | sing | 1.76Å | 1.63Å | Aromatic |
| C2 | S1 | sing | 1.76Å | 1.59Å | |
| O | S1 | doub | 1.42Å | 1.28Å | |
| S1 | O1 | doub | 1.42Å | 1.29Å | |
| S1 | N | sing | 1.66Å | 1.60Å | |
| N | C4 | sing | 1.47Å | 1.47Å | |
| N | C7 | sing | 1.47Å | 1.44Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C7 | C6 | sing | 1.53Å | 1.51Å | |
| C5 | O2 | sing | 1.43Å | 1.34Å | |
| O2 | C6 | sing | 1.43Å | 1.34Å | |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.08Å | 1.08Å | |
| C | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C | C1 | 111.7° | 114.9° |
| C | C3 | S | 113.0° | 109.6° |
| C | C3 | H10 | 123.5° | 125.2° |
| C3 | C | H11 | 124.2° | 122.5° |
| C | C1 | C2 | 111.1° | 114.9° |
| C | C1 | H3 | 124.5° | 122.5° |
| C1 | C | H11 | 124.1° | 122.6° |
| C3 | S | C2 | 93.9° | 90.9° |
| S | C3 | H10 | 123.5° | 125.2° |
| C1 | C2 | S | 110.4° | 109.6° |
| C1 | C2 | S1 | 121.6° | 125.2° |
| C2 | C1 | H3 | 124.5° | 122.5° |
| S | C2 | S1 | 127.9° | 125.2° |
| C2 | S1 | O | 109.8° | 106.4° |
| C2 | S1 | O1 | 107.8° | 106.4° |
| C2 | S1 | N | 98.2° | 107.2° |
| O | S1 | O1 | 120.4° | 123.2° |
| O | S1 | N | 107.4° | 106.4° |
| O1 | S1 | N | 111.0° | 106.4° |
| S1 | N | C4 | 122.7° | 121.0° |
| S1 | N | C7 | 122.7° | 121.0° |
| C4 | N | C7 | 114.2° | 118.0° |
| N | C4 | C5 | 115.5° | 108.4° |
| N | C4 | H8 | 107.9° | 109.7° |
| N | C4 | H9 | 107.9° | 109.7° |
| N | C7 | C6 | 114.7° | 108.4° |
| N | C7 | H1 | 108.1° | 109.7° |
| N | C7 | H2 | 108.2° | 109.7° |
| C4 | C5 | O2 | 109.7° | 109.2° |
| C4 | C5 | H4 | 109.4° | 109.6° |
| C4 | C5 | H5 | 109.4° | 109.5° |
| C5 | C4 | H8 | 108.0° | 109.7° |
| C5 | C4 | H9 | 107.9° | 109.7° |
| C7 | C6 | O2 | 111.5° | 109.2° |
| C6 | C7 | H1 | 108.2° | 109.7° |
| C6 | C7 | H2 | 108.1° | 109.7° |
| C7 | C6 | H6 | 109.0° | 109.5° |
| C7 | C6 | H7 | 109.0° | 109.5° |
| C5 | O2 | C6 | 109.8° | 114.2° |
| O2 | C5 | H4 | 109.4° | 109.5° |
| O2 | C5 | H5 | 109.4° | 109.5° |
| O2 | C6 | H6 | 109.0° | 109.5° |
| O2 | C6 | H7 | 108.9° | 109.6° |
| H1 | C7 | H2 | 109.5° | 109.7° |
| H4 | C5 | H5 | 109.5° | 109.5° |
| H6 | C6 | H7 | 109.5° | 109.5° |
| H8 | C4 | H9 | 109.4° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C | C1 | H11 | 180.0° | 179.5° |
| C | C3 | S | H10 | 180.0° | 179.7° |
| C3 | C | C1 | C2 | 0.2° | 0.6° |
| C | C3 | S | C2 | 1.0° | 0.3° |
| C3 | C | C1 | H3 | 179.8° | 179.7° |
| C1 | C | C3 | S | 0.6° | 0.5° |
| C | C1 | C2 | H3 | 180.0° | 179.7° |
| C | C1 | C2 | S | 0.9° | 0.3° |
| C | C1 | C2 | S1 | 174.9° | 179.7° |
| C1 | C | C3 | H10 | 179.4° | 179.8° |
| C3 | S | C2 | C1 | 1.1° | 0.0° |
| C3 | S | C2 | S1 | 174.4° | 180.0° |
| S | C3 | C | H11 | 179.4° | 180.0° |
| C1 | C2 | S | S1 | 175.5° | 180.0° |
| C1 | C2 | S1 | O | 29.8° | 156.4° |
| C1 | C2 | S1 | O1 | 162.6° | 23.5° |
| C1 | C2 | S1 | N | 82.1° | 90.0° |
| C2 | C1 | C | H11 | 179.8° | 179.9° |
| S | C2 | S1 | O | 155.2° | 23.5° |
| S | C2 | S1 | O1 | 22.3° | 156.5° |
| S | C2 | S1 | N | 92.9° | 90.0° |
| S | C2 | C1 | H3 | 179.1° | 180.0° |
| C2 | S | C3 | H10 | 179.0° | 180.0° |
| C2 | S1 | O | O1 | 126.0° | 123.0° |
| C2 | S1 | O | N | 105.7° | 114.0° |
| C2 | S1 | O1 | N | 106.5° | 114.1° |
| C2 | S1 | N | C4 | 92.8° | 90.0° |
| C2 | S1 | N | C7 | 79.9° | 90.0° |
| S1 | C2 | C1 | H3 | 5.1° | 0.0° |
| O | S1 | O1 | N | 126.6° | 123.0° |
| O | S1 | N | C4 | 21.0° | 23.5° |
| O | S1 | N | C7 | 166.3° | 156.5° |
| O1 | S1 | N | C4 | 154.5° | 156.4° |
| O1 | S1 | N | C7 | 32.9° | 23.5° |
| S1 | N | C4 | C7 | 173.2° | 180.0° |
| S1 | N | C4 | C5 | 160.7° | 129.5° |
| S1 | N | C7 | C6 | 161.0° | 129.5° |
| S1 | N | C7 | H1 | 40.2° | 110.8° |
| S1 | N | C7 | H2 | 78.3° | 9.8° |
| S1 | N | C4 | H8 | 78.4° | 9.7° |
| S1 | N | C4 | H9 | 39.8° | 110.8° |
| N | C4 | C5 | H8 | 120.9° | 119.8° |
| N | C4 | C5 | H9 | 120.9° | 119.8° |
| C4 | N | C7 | C6 | 25.8° | 50.5° |
| N | C4 | C5 | O2 | 45.9° | 52.3° |
| C4 | N | C7 | H1 | 146.6° | 69.2° |
| C4 | N | C7 | H2 | 95.0° | 170.2° |
| N | C4 | C5 | H4 | 165.9° | 172.2° |
| N | C4 | C5 | H5 | 74.2° | 67.6° |
| N | C4 | H8 | H9 | 117.2° | 120.5° |
| C7 | N | C4 | C5 | 26.0° | 50.5° |
| N | C7 | C6 | H1 | 120.8° | 119.8° |
| N | C7 | C6 | H2 | 120.8° | 119.7° |
| N | C7 | C6 | O2 | 46.4° | 52.3° |
| N | C7 | H1 | H2 | 117.6° | 120.6° |
| N | C7 | C6 | H6 | 73.9° | 67.6° |
| N | C7 | C6 | H7 | 166.7° | 172.3° |
| C7 | N | C4 | H8 | 94.9° | 170.3° |
| C7 | N | C4 | H9 | 146.9° | 69.2° |
| C4 | C5 | O2 | H4 | 120.0° | 120.0° |
| C4 | C5 | O2 | H5 | 120.0° | 120.0° |
| C4 | C5 | O2 | C6 | 67.3° | 62.5° |
| C4 | C5 | H4 | H5 | 119.9° | 120.2° |
| C5 | C4 | H8 | H9 | 117.2° | 120.5° |
| C7 | C6 | O2 | C5 | 68.6° | 62.5° |
| C7 | C6 | O2 | H6 | 120.3° | 119.9° |
| C7 | C6 | O2 | H7 | 120.3° | 119.9° |
| C6 | C7 | H1 | H2 | 117.6° | 120.5° |
| C7 | C6 | H6 | H7 | 119.1° | 120.0° |
| O2 | C5 | H4 | H5 | 119.9° | 120.1° |
| C5 | O2 | C6 | H6 | 51.7° | 57.3° |
| C5 | O2 | C6 | H7 | 171.1° | 177.5° |
| O2 | C5 | C4 | H8 | 75.0° | 172.0° |
| O2 | C5 | C4 | H9 | 166.8° | 67.5° |
| O2 | C6 | C7 | H1 | 167.2° | 67.5° |
| O2 | C6 | C7 | H2 | 74.4° | 172.0° |
| C6 | O2 | C5 | H4 | 172.6° | 177.5° |
| C6 | O2 | C5 | H5 | 52.7° | 57.4° |
| O2 | C6 | H6 | H7 | 119.1° | 120.2° |
| H1 | C7 | C6 | H6 | 46.9° | 172.6° |
| H1 | C7 | C6 | H7 | 72.5° | 52.5° |
| H2 | C7 | C6 | H6 | 165.3° | 52.1° |
| H2 | C7 | C6 | H7 | 45.9° | 67.9° |
| H3 | C1 | C | H11 | 0.2° | 0.2° |
| H4 | C5 | C4 | H8 | 45.0° | 68.0° |
| H4 | C5 | C4 | H9 | 73.2° | 52.5° |
| H5 | C5 | C4 | H8 | 165.0° | 52.1° |
| H5 | C5 | C4 | H9 | 46.7° | 172.6° |
| H10 | C3 | C | H11 | 0.6° | 0.3° |
