YF4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1' | C2' | doub | 1.32Å | 1.46Å | Aromatic |
| N1' | C6' | sing | 1.33Å | 1.48Å | Aromatic |
| C2' | CM2 | sing | 1.51Å | 1.48Å | |
| C2' | N3' | sing | 1.32Å | 1.37Å | Aromatic |
| CM2 | HM21 | sing | 1.09Å | 1.12Å | |
| CM2 | HM22 | sing | 1.09Å | 1.12Å | |
| CM2 | HM23 | sing | 1.09Å | 1.11Å | |
| N3' | C4' | doub | 1.33Å | 1.44Å | Aromatic |
| C4' | N4' | sing | 1.39Å | 1.36Å | |
| C4' | C5' | sing | 1.40Å | 1.55Å | Aromatic |
| N4' | H4'1 | sing | 0.97Å | 1.02Å | |
| N4' | H4'2 | sing | 0.97Å | 1.02Å | |
| C5' | C6' | doub | 1.38Å | 1.50Å | Aromatic |
| C5' | C7' | sing | 1.51Å | 1.51Å | |
| C6' | H6' | sing | 1.08Å | 1.10Å | |
| C7' | N3 | sing | 1.47Å | 1.46Å | |
| C7' | H7'1 | sing | 1.09Å | 1.11Å | |
| C7' | H7'2 | sing | 1.09Å | 1.11Å | |
| CM4 | C4 | sing | 1.53Å | 1.54Å | |
| CM4 | HM41 | sing | 1.09Å | 1.12Å | |
| CM4 | HM42 | sing | 1.09Å | 1.12Å | |
| CM4 | HM43 | sing | 1.09Å | 1.12Å | |
| C4 | N3 | sing | 1.47Å | 1.55Å | |
| C4 | H41 | sing | 1.09Å | 1.12Å | |
| C4 | H42 | sing | 1.09Å | 1.11Å | |
| N3 | C2 | sing | 1.47Å | 1.43Å | |
| C2 | H21 | sing | 1.09Å | 1.12Å | |
| C2 | H22 | sing | 1.09Å | 1.11Å | |
| C2 | H23 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2' | N1' | C6' | 121.1° | 121.0° |
| N1' | C2' | CM2 | 121.0° | 119.1° |
| N1' | C2' | N3' | 121.1° | 121.8° |
| N1' | C6' | C5' | 121.4° | 119.2° |
| N1' | C6' | H6' | 118.4° | 120.4° |
| CM2 | C2' | N3' | 117.8° | 119.1° |
| C2' | CM2 | HM21 | 108.1° | 109.5° |
| C2' | CM2 | HM22 | 121.0° | 109.5° |
| C2' | CM2 | HM23 | 108.1° | 109.5° |
| C2' | N3' | C4' | 120.1° | 120.7° |
| HM21 | CM2 | HM22 | 108.1° | 109.4° |
| HM21 | CM2 | HM23 | 101.8° | 109.5° |
| HM22 | CM2 | HM23 | 108.1° | 109.5° |
| N3' | C4' | N4' | 112.7° | 120.5° |
| N3' | C4' | C5' | 125.0° | 119.0° |
| N4' | C4' | C5' | 122.3° | 120.5° |
| C4' | N4' | H4'1 | 111.0° | 120.0° |
| C4' | N4' | H4'2 | 112.7° | 120.0° |
| C4' | C5' | C6' | 111.4° | 118.3° |
| C4' | C5' | C7' | 124.0° | 120.8° |
| H4'1 | N4' | H4'2 | 111.0° | 120.0° |
| C6' | C5' | C7' | 124.6° | 120.9° |
| C5' | C6' | H6' | 120.3° | 120.5° |
| C5' | C7' | N3 | 118.3° | 109.5° |
| C5' | C7' | H7'1 | 109.1° | 109.5° |
| C5' | C7' | H7'2 | 109.0° | 109.4° |
| N3 | C7' | H7'1 | 109.0° | 109.5° |
| N3 | C7' | H7'2 | 109.0° | 109.5° |
| C7' | N3 | C4 | 121.0° | 106.7° |
| C7' | N3 | C2 | 114.7° | 106.7° |
| H7'1 | C7' | H7'2 | 101.0° | 109.4° |
| C4 | CM4 | HM41 | 100.4° | 109.5° |
| C4 | CM4 | HM42 | 144.7° | 109.5° |
| C4 | CM4 | HM43 | 100.4° | 109.5° |
| CM4 | C4 | N3 | 144.8° | 109.5° |
| CM4 | C4 | H41 | 100.4° | 109.5° |
| CM4 | C4 | H42 | 100.4° | 109.5° |
| HM41 | CM4 | HM42 | 100.4° | 109.5° |
| HM41 | CM4 | HM43 | 106.9° | 109.5° |
| HM42 | CM4 | HM43 | 100.4° | 109.4° |
| N3 | C4 | H41 | 100.4° | 109.4° |
| N3 | C4 | H42 | 100.4° | 109.4° |
| C4 | N3 | C2 | 124.3° | 106.7° |
| H41 | C4 | H42 | 106.9° | 109.5° |
| N3 | C2 | H21 | 110.3° | 109.4° |
| N3 | C2 | H22 | 114.7° | 109.5° |
| N3 | C2 | H23 | 110.3° | 109.5° |
| H21 | C2 | H22 | 110.3° | 109.5° |
| H21 | C2 | H23 | 100.0° | 109.5° |
| H22 | C2 | H23 | 110.3° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1' | C2' | CM2 | N3' | 180.0° | 179.9° |
| N1' | C2' | CM2 | HM21 | 54.7° | 90.0° |
| N1' | C2' | CM2 | HM22 | 180.0° | 150.0° |
| N1' | C2' | CM2 | HM23 | 54.7° | 30.0° |
| N1' | C2' | N3' | C4' | 0.2° | 0.3° |
| C2' | N1' | C6' | C5' | 0.0° | 0.0° |
| C2' | N1' | C6' | H6' | 180.0° | 180.0° |
| C6' | N1' | C2' | CM2 | 179.7° | 180.0° |
| C6' | N1' | C2' | N3' | 0.3° | 0.0° |
| N1' | C6' | C5' | C4' | 0.2° | 0.2° |
| N1' | C6' | C5' | H6' | 180.0° | 179.9° |
| N1' | C6' | C5' | C7' | 179.7° | 180.0° |
| C2' | CM2 | HM21 | HM22 | 132.6° | 120.0° |
| C2' | CM2 | HM21 | HM23 | 113.7° | 120.0° |
| C2' | CM2 | HM22 | HM23 | 125.3° | 120.1° |
| CM2 | C2' | N3' | C4' | 179.8° | 179.8° |
| N3' | C2' | CM2 | HM21 | 125.3° | 90.0° |
| N3' | C2' | CM2 | HM22 | 0.0° | 29.9° |
| N3' | C2' | CM2 | HM23 | 125.2° | 150.0° |
| C2' | N3' | C4' | N4' | 179.9° | 180.0° |
| C2' | N3' | C4' | C5' | 0.1° | 0.5° |
| HM21 | CM2 | HM22 | HM23 | 109.5° | 120.0° |
| N3' | C4' | N4' | C5' | 179.8° | 179.5° |
| N3' | C4' | N4' | H4'1 | 54.7° | 0.0° |
| N3' | C4' | N4' | H4'2 | 180.0° | 180.0° |
| N3' | C4' | C5' | C6' | 0.3° | 0.5° |
| N3' | C4' | C5' | C7' | 179.6° | 179.8° |
| C4' | N4' | H4'1 | H4'2 | 126.2° | 179.9° |
| N4' | C4' | C5' | C6' | 179.9° | 180.0° |
| N4' | C4' | C5' | C7' | 0.2° | 0.2° |
| C5' | C4' | N4' | H4'1 | 125.1° | 179.5° |
| C5' | C4' | N4' | H4'2 | 0.1° | 0.5° |
| C4' | C5' | C6' | C7' | 179.9° | 179.7° |
| C4' | C5' | C6' | H6' | 179.8° | 179.8° |
| C4' | C5' | C7' | N3 | 50.6° | 173.9° |
| C4' | C5' | C7' | H7'1 | 175.9° | 53.9° |
| C4' | C5' | C7' | H7'2 | 74.7° | 66.1° |
| C6' | C5' | C7' | N3 | 129.5° | 5.8° |
| C6' | C5' | C7' | H7'1 | 4.2° | 125.8° |
| C6' | C5' | C7' | H7'2 | 105.2° | 114.2° |
| C7' | C5' | C6' | H6' | 0.3° | 0.1° |
| C5' | C7' | N3 | H7'1 | 125.3° | 120.0° |
| C5' | C7' | N3 | H7'2 | 125.3° | 120.0° |
| C5' | C7' | H7'1 | H7'2 | 114.8° | 120.0° |
| C5' | C7' | N3 | C4 | 96.7° | 164.0° |
| C5' | C7' | N3 | C2 | 83.7° | 82.2° |
| N3 | C7' | H7'1 | H7'2 | 114.8° | 120.0° |
| C7' | N3 | C4 | CM4 | 180.0° | 180.0° |
| C7' | N3 | C4 | C2 | 179.5° | 113.8° |
| C7' | N3 | C4 | H41 | 54.8° | 60.0° |
| C7' | N3 | C4 | H42 | 54.7° | 60.0° |
| C7' | N3 | C2 | H21 | 54.7° | 59.5° |
| C7' | N3 | C2 | H22 | 180.0° | 179.5° |
| C7' | N3 | C2 | H23 | 54.8° | 60.5° |
| H7'1 | C7' | N3 | C4 | 138.0° | 76.0° |
| H7'1 | C7' | N3 | C2 | 41.5° | 37.8° |
| H7'2 | C7' | N3 | C4 | 28.5° | 44.0° |
| H7'2 | C7' | N3 | C2 | 151.0° | 157.8° |
| C4 | CM4 | HM41 | HM42 | 151.4° | 120.0° |
| C4 | CM4 | HM41 | HM43 | 104.3° | 120.0° |
| C4 | CM4 | HM42 | HM43 | 125.2° | 120.0° |
| CM4 | C4 | N3 | H41 | 125.2° | 120.0° |
| CM4 | C4 | N3 | H42 | 125.2° | 120.0° |
| CM4 | C4 | H41 | H42 | 104.3° | 120.0° |
| CM4 | C4 | N3 | C2 | 0.5° | 66.2° |
| HM41 | CM4 | HM42 | HM43 | 109.5° | 120.0° |
| HM41 | CM4 | C4 | N3 | 54.8° | 180.0° |
| HM41 | CM4 | C4 | H41 | 70.5° | 60.0° |
| HM41 | CM4 | C4 | H42 | 180.0° | 60.0° |
| HM42 | CM4 | C4 | N3 | 180.0° | 59.9° |
| HM42 | CM4 | C4 | H41 | 54.7° | 60.0° |
| HM42 | CM4 | C4 | H42 | 54.7° | 179.9° |
| HM43 | CM4 | C4 | N3 | 54.7° | 60.0° |
| HM43 | CM4 | C4 | H41 | 180.0° | 180.0° |
| HM43 | CM4 | C4 | H42 | 70.5° | 60.0° |
| N3 | C4 | H41 | H42 | 104.3° | 120.0° |
| C4 | N3 | C2 | H21 | 125.7° | 173.4° |
| C4 | N3 | C2 | H22 | 0.5° | 66.7° |
| C4 | N3 | C2 | H23 | 124.8° | 53.3° |
| H41 | C4 | N3 | C2 | 125.7° | 53.8° |
| H42 | C4 | N3 | C2 | 124.8° | 173.8° |
| N3 | C2 | H21 | H22 | 127.7° | 120.0° |
| N3 | C2 | H21 | H23 | 116.2° | 120.0° |
| N3 | C2 | H22 | H23 | 125.3° | 120.0° |
| H21 | C2 | H22 | H23 | 109.5° | 120.1° |
