YF3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1' | C2' | doub | 1.32Å | 1.50Å | Aromatic |
| N1' | C6' | sing | 1.33Å | 1.50Å | Aromatic |
| C2' | CM2 | sing | 1.51Å | 1.46Å | |
| C2' | N3' | sing | 1.32Å | 1.47Å | Aromatic |
| CM2 | HM21 | sing | 1.09Å | 1.12Å | |
| CM2 | HM22 | sing | 1.09Å | 1.12Å | |
| CM2 | HM23 | sing | 1.09Å | 1.12Å | |
| N3' | C4' | doub | 1.33Å | 1.52Å | Aromatic |
| C4' | N4' | sing | 1.39Å | 1.35Å | |
| C4' | C5' | sing | 1.40Å | 1.60Å | Aromatic |
| N4' | H4'1 | sing | 0.97Å | 1.02Å | |
| N4' | H4'2 | sing | 0.97Å | 1.02Å | |
| C5' | C6' | doub | 1.38Å | 1.41Å | Aromatic |
| C5' | C7' | sing | 1.51Å | 1.39Å | |
| C6' | H6' | sing | 1.08Å | 1.10Å | |
| C7' | N3 | sing | 1.47Å | 1.44Å | |
| C7' | H7'1 | sing | 1.09Å | 1.11Å | |
| C7' | H7'2 | sing | 1.09Å | 1.12Å | |
| N3 | C4 | sing | 1.47Å | 1.34Å | |
| N3 | HN3 | sing | 1.01Å | 1.02Å | |
| C4 | CM4 | sing | 1.53Å | 1.54Å | |
| C4 | C2 | sing | 1.53Å | 1.54Å | |
| C4 | H4 | sing | 1.09Å | 1.12Å | |
| CM4 | HM41 | sing | 1.09Å | 1.11Å | |
| CM4 | HM42 | sing | 1.09Å | 1.11Å | |
| CM4 | HM43 | sing | 1.09Å | 1.12Å | |
| S1 | C2 | sing | 1.81Å | 1.78Å | |
| S1 | HS1 | sing | 1.34Å | 0.95Å | |
| C2 | H21 | sing | 1.09Å | 1.12Å | |
| C2 | H22 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2' | N1' | C6' | 125.2° | 121.0° |
| N1' | C2' | CM2 | 125.8° | 119.1° |
| N1' | C2' | N3' | 115.2° | 121.9° |
| N1' | C6' | C5' | 120.7° | 119.2° |
| N1' | C6' | H6' | 122.7° | 120.4° |
| CM2 | C2' | N3' | 119.0° | 119.1° |
| C2' | CM2 | HM21 | 106.4° | 109.4° |
| C2' | CM2 | HM22 | 125.8° | 109.5° |
| C2' | CM2 | HM23 | 106.4° | 109.4° |
| C2' | N3' | C4' | 122.1° | 120.7° |
| HM21 | CM2 | HM22 | 106.4° | 109.5° |
| HM21 | CM2 | HM23 | 103.1° | 109.5° |
| HM22 | CM2 | HM23 | 106.4° | 109.5° |
| N3' | C4' | N4' | 117.6° | 120.5° |
| N3' | C4' | C5' | 119.3° | 118.9° |
| N4' | C4' | C5' | 123.1° | 120.6° |
| C4' | N4' | H4'1 | 109.3° | 120.0° |
| C4' | N4' | H4'2 | 117.6° | 120.0° |
| C4' | C5' | C6' | 117.5° | 118.3° |
| C4' | C5' | C7' | 126.9° | 120.8° |
| H4'1 | N4' | H4'2 | 109.3° | 120.0° |
| C6' | C5' | C7' | 115.6° | 120.9° |
| C5' | C6' | H6' | 116.6° | 120.4° |
| C5' | C7' | N3 | 120.8° | 109.4° |
| C5' | C7' | H7'1 | 108.2° | 109.6° |
| C5' | C7' | H7'2 | 108.2° | 109.5° |
| N3 | C7' | H7'1 | 108.1° | 109.5° |
| N3 | C7' | H7'2 | 108.1° | 109.4° |
| C7' | N3 | C4 | 148.4° | 106.7° |
| C7' | N3 | HN3 | 99.3° | 106.7° |
| H7'1 | C7' | H7'2 | 101.8° | 109.4° |
| C4 | N3 | HN3 | 99.3° | 106.7° |
| N3 | C4 | CM4 | 120.5° | 109.5° |
| N3 | C4 | C2 | 102.2° | 109.5° |
| N3 | C4 | H4 | 157.5° | 109.5° |
| CM4 | C4 | C2 | 137.2° | 109.4° |
| CM4 | C4 | H4 | 36.9° | 109.4° |
| C4 | CM4 | HM41 | 108.2° | 109.5° |
| C4 | CM4 | HM42 | 120.6° | 109.5° |
| C4 | CM4 | HM43 | 108.3° | 109.5° |
| C2 | C4 | H4 | 100.3° | 109.5° |
| C4 | C2 | S1 | 144.3° | 109.5° |
| C4 | C2 | H21 | 100.6° | 109.5° |
| C4 | C2 | H22 | 100.6° | 109.5° |
| HM41 | CM4 | HM42 | 108.3° | 109.5° |
| HM41 | CM4 | HM43 | 101.7° | 109.5° |
| HM42 | CM4 | HM43 | 108.2° | 109.5° |
| C2 | S1 | HS1 | 144.3° | 100.0° |
| S1 | C2 | H21 | 100.5° | 109.4° |
| S1 | C2 | H22 | 100.5° | 109.4° |
| H21 | C2 | H22 | 106.8° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1' | C2' | CM2 | N3' | 180.0° | 180.0° |
| N1' | C2' | CM2 | HM21 | 54.8° | 90.0° |
| N1' | C2' | CM2 | HM22 | 180.0° | 150.0° |
| N1' | C2' | CM2 | HM23 | 54.7° | 29.9° |
| N1' | C2' | N3' | C4' | 0.1° | 0.3° |
| C2' | N1' | C6' | C5' | 0.1° | 0.0° |
| C2' | N1' | C6' | H6' | 179.9° | 180.0° |
| C6' | N1' | C2' | CM2 | 179.9° | 180.0° |
| C6' | N1' | C2' | N3' | 0.0° | 0.0° |
| N1' | C6' | C5' | C4' | 0.0° | 0.3° |
| N1' | C6' | C5' | H6' | 180.0° | 179.9° |
| N1' | C6' | C5' | C7' | 179.9° | 180.0° |
| C2' | CM2 | HM21 | HM22 | 136.4° | 120.0° |
| C2' | CM2 | HM21 | HM23 | 111.8° | 119.9° |
| C2' | CM2 | HM22 | HM23 | 125.2° | 120.0° |
| CM2 | C2' | N3' | C4' | 180.0° | 179.8° |
| N3' | C2' | CM2 | HM21 | 125.3° | 90.0° |
| N3' | C2' | CM2 | HM22 | 0.0° | 30.0° |
| N3' | C2' | CM2 | HM23 | 125.2° | 150.0° |
| C2' | N3' | C4' | N4' | 180.0° | 180.0° |
| C2' | N3' | C4' | C5' | 0.1° | 0.5° |
| HM21 | CM2 | HM22 | HM23 | 109.5° | 120.1° |
| N3' | C4' | N4' | C5' | 179.9° | 179.5° |
| N3' | C4' | N4' | H4'1 | 54.7° | 0.0° |
| N3' | C4' | N4' | H4'2 | 180.0° | 180.0° |
| N3' | C4' | C5' | C6' | 0.1° | 0.6° |
| N3' | C4' | C5' | C7' | 180.0° | 179.8° |
| C4' | N4' | H4'1 | H4'2 | 130.0° | 180.0° |
| N4' | C4' | C5' | C6' | 180.0° | 180.0° |
| N4' | C4' | C5' | C7' | 0.1° | 0.3° |
| C5' | C4' | N4' | H4'1 | 125.4° | 179.4° |
| C5' | C4' | N4' | H4'2 | 0.1° | 0.5° |
| C4' | C5' | C6' | C7' | 179.9° | 179.7° |
| C4' | C5' | C6' | H6' | 180.0° | 179.8° |
| C4' | C5' | C7' | N3 | 10.2° | 179.7° |
| C4' | C5' | C7' | H7'1 | 135.4° | 59.6° |
| C4' | C5' | C7' | H7'2 | 115.1° | 60.3° |
| C6' | C5' | C7' | N3 | 169.9° | 0.1° |
| C6' | C5' | C7' | H7'1 | 44.7° | 120.0° |
| C6' | C5' | C7' | H7'2 | 64.8° | 120.0° |
| C7' | C5' | C6' | H6' | 0.1° | 0.1° |
| C5' | C7' | N3 | H7'1 | 125.3° | 120.1° |
| C5' | C7' | N3 | H7'2 | 125.3° | 120.0° |
| C5' | C7' | H7'1 | H7'2 | 113.8° | 120.0° |
| C5' | C7' | N3 | C4 | 75.9° | 180.0° |
| C5' | C7' | N3 | HN3 | 158.8° | 66.2° |
| N3 | C7' | H7'1 | H7'2 | 113.7° | 119.9° |
| C7' | N3 | C4 | HN3 | 125.3° | 113.8° |
| C7' | N3 | C4 | CM4 | 136.5° | 90.0° |
| C7' | N3 | C4 | C2 | 43.6° | 150.1° |
| C7' | N3 | C4 | H4 | 135.8° | 30.0° |
| H7'1 | C7' | N3 | C4 | 49.4° | 59.9° |
| H7'1 | C7' | N3 | HN3 | 75.9° | 173.7° |
| H7'2 | C7' | N3 | C4 | 158.8° | 60.0° |
| H7'2 | C7' | N3 | HN3 | 33.6° | 53.8° |
| N3 | C4 | CM4 | C2 | 179.9° | 120.0° |
| N3 | C4 | CM4 | H4 | 179.5° | 120.0° |
| N3 | C4 | C2 | H4 | 179.8° | 120.1° |
| N3 | C4 | CM4 | HM41 | 54.7° | 60.0° |
| N3 | C4 | CM4 | HM42 | 180.0° | 180.0° |
| N3 | C4 | CM4 | HM43 | 54.7° | 60.0° |
| N3 | C4 | C2 | S1 | 51.6° | 60.0° |
| N3 | C4 | C2 | H21 | 73.7° | 180.0° |
| N3 | C4 | C2 | H22 | 176.9° | 59.9° |
| HN3 | N3 | C4 | CM4 | 98.3° | 156.2° |
| HN3 | N3 | C4 | C2 | 81.7° | 36.3° |
| HN3 | N3 | C4 | H4 | 99.0° | 83.8° |
| CM4 | C4 | C2 | H4 | 0.4° | 120.0° |
| C4 | CM4 | HM41 | HM42 | 132.3° | 120.0° |
| C4 | CM4 | HM41 | HM43 | 113.9° | 120.0° |
| C4 | CM4 | HM42 | HM43 | 125.3° | 120.0° |
| CM4 | C4 | C2 | S1 | 128.5° | 180.0° |
| CM4 | C4 | C2 | H21 | 106.2° | 60.1° |
| CM4 | C4 | C2 | H22 | 3.2° | 60.0° |
| C2 | C4 | CM4 | HM41 | 125.1° | 60.0° |
| C2 | C4 | CM4 | HM42 | 0.2° | 60.0° |
| C2 | C4 | CM4 | HM43 | 125.4° | 180.0° |
| C4 | C2 | S1 | H21 | 125.3° | 120.0° |
| C4 | C2 | S1 | H22 | 125.3° | 120.0° |
| C4 | C2 | S1 | HS1 | 180.0° | 180.0° |
| C4 | C2 | H21 | H22 | 104.5° | 120.1° |
| H4 | C4 | CM4 | HM41 | 125.7° | 180.0° |
| H4 | C4 | CM4 | HM42 | 0.4° | 60.0° |
| H4 | C4 | CM4 | HM43 | 124.8° | 60.0° |
| H4 | C4 | C2 | S1 | 128.1° | 60.1° |
| H4 | C4 | C2 | H21 | 106.6° | 59.9° |
| H4 | C4 | C2 | H22 | 2.9° | 180.0° |
| HM41 | CM4 | HM42 | HM43 | 109.5° | 120.0° |
| S1 | C2 | H21 | H22 | 104.5° | 119.9° |
| HS1 | S1 | C2 | H21 | 54.7° | 60.0° |
| HS1 | S1 | C2 | H22 | 54.7° | 60.0° |
