PF3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C1 | sing | 1.78Å | 1.76Å | Aromatic |
| S1 | C4 | sing | 1.73Å | 1.75Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.34Å | Aromatic |
| C1 | C16 | sing | 1.47Å | 1.48Å | |
| C2 | C3 | sing | 1.38Å | 1.47Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.38Å | 1.34Å | Aromatic |
| C3 | C5 | sing | 1.48Å | 1.46Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.39Å | 1.42Å | Aromatic |
| C5 | C10 | sing | 1.39Å | 1.42Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.41Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | C8 | doub | 1.39Å | 1.42Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C8 | C9 | sing | 1.39Å | 1.41Å | Aromatic |
| C8 | C11 | sing | 1.48Å | 1.52Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C11 | C12 | doub | 1.40Å | 1.42Å | Aromatic |
| C11 | C15 | sing | 1.40Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | N1 | doub | 1.32Å | 1.36Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| N1 | C14 | sing | 1.32Å | 1.36Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | O1 | doub | 1.22Å | 1.23Å | |
| C16 | N2 | sing | 1.35Å | 1.36Å | |
| N2 | C17 | sing | 1.46Å | 1.47Å | |
| N2 | HA | sing | 0.97Å | 1.02Å | |
| C17 | C18 | sing | 1.53Å | 1.55Å | |
| C17 | C20 | sing | 1.51Å | 1.55Å | |
| C17 | H17 | sing | 1.09Å | 1.12Å | |
| C18 | C19 | sing | 1.51Å | 1.56Å | |
| C18 | H181 | sing | 1.09Å | 1.12Å | |
| C18 | H182 | sing | 1.09Å | 1.11Å | |
| C19 | O2 | doub | 1.21Å | 1.23Å | |
| C19 | O3 | sing | 1.34Å | 1.23Å | |
| O3 | H3 | sing | 0.97Å | 0.95Å | |
| C20 | C21 | doub | 1.38Å | 1.44Å | Aromatic |
| C20 | C25 | sing | 1.38Å | 1.42Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.42Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.10Å | |
| C22 | C23 | doub | 1.38Å | 1.41Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.10Å | |
| C23 | C24 | sing | 1.38Å | 1.41Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.10Å | |
| C24 | C25 | doub | 1.38Å | 1.41Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.10Å | |
| C25 | H25 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | S1 | C4 | 90.6° | 98.9° |
| S1 | C1 | C2 | 111.9° | 102.3° |
| S1 | C1 | C16 | 124.1° | 128.8° |
| S1 | C4 | C3 | 112.6° | 103.2° |
| S1 | C4 | H4 | 123.7° | 128.4° |
| C2 | C1 | C16 | 124.0° | 128.9° |
| C1 | C2 | C3 | 113.0° | 117.3° |
| C1 | C2 | H2 | 123.5° | 121.4° |
| C1 | C16 | O1 | 116.5° | 120.0° |
| C1 | C16 | N2 | 118.8° | 120.1° |
| C3 | C2 | H2 | 123.5° | 121.3° |
| C2 | C3 | C4 | 111.9° | 118.3° |
| C2 | C3 | C5 | 122.5° | 120.9° |
| C4 | C3 | C5 | 125.6° | 120.8° |
| C3 | C4 | H4 | 123.7° | 128.4° |
| C3 | C5 | C6 | 121.9° | 120.0° |
| C3 | C5 | C10 | 119.4° | 120.0° |
| C6 | C5 | C10 | 118.8° | 120.0° |
| C5 | C6 | C7 | 120.0° | 120.0° |
| C5 | C6 | H6 | 120.0° | 120.0° |
| C5 | C10 | C9 | 120.8° | 120.0° |
| C5 | C10 | H10 | 119.6° | 120.0° |
| C7 | C6 | H6 | 120.0° | 120.0° |
| C6 | C7 | C8 | 121.5° | 120.0° |
| C6 | C7 | H7 | 119.3° | 120.0° |
| C8 | C7 | H7 | 119.2° | 120.0° |
| C7 | C8 | C9 | 117.6° | 120.0° |
| C7 | C8 | C11 | 121.6° | 120.0° |
| C9 | C8 | C11 | 120.8° | 120.1° |
| C8 | C9 | C10 | 121.3° | 120.0° |
| C8 | C9 | H9 | 119.3° | 120.0° |
| C8 | C11 | C12 | 120.6° | 120.9° |
| C8 | C11 | C15 | 121.9° | 120.9° |
| C10 | C9 | H9 | 119.4° | 120.0° |
| C9 | C10 | H10 | 119.6° | 120.0° |
| C12 | C11 | C15 | 117.6° | 118.2° |
| C11 | C12 | C13 | 119.8° | 119.0° |
| C11 | C12 | H12 | 120.1° | 120.4° |
| C11 | C15 | C14 | 119.3° | 119.0° |
| C11 | C15 | H15 | 120.4° | 120.5° |
| C13 | C12 | H12 | 120.1° | 120.5° |
| C12 | C13 | N1 | 122.8° | 120.9° |
| C12 | C13 | H13 | 118.6° | 119.6° |
| N1 | C13 | H13 | 118.6° | 119.5° |
| C13 | N1 | C14 | 117.3° | 122.0° |
| N1 | C14 | C15 | 123.4° | 120.9° |
| N1 | C14 | H14 | 118.3° | 119.6° |
| C15 | C14 | H14 | 118.3° | 119.6° |
| C14 | C15 | H15 | 120.4° | 120.5° |
| O1 | C16 | N2 | 124.6° | 119.9° |
| C16 | N2 | C17 | 125.2° | 120.1° |
| C16 | N2 | HA | 117.4° | 120.0° |
| C17 | N2 | HA | 117.4° | 120.0° |
| N2 | C17 | C18 | 104.1° | 109.5° |
| N2 | C17 | C20 | 117.8° | 109.5° |
| N2 | C17 | H17 | 108.1° | 109.4° |
| C18 | C17 | C20 | 110.2° | 109.5° |
| C18 | C17 | H17 | 108.1° | 109.4° |
| C17 | C18 | C19 | 113.9° | 109.5° |
| C17 | C18 | H181 | 110.6° | 109.4° |
| C17 | C18 | H182 | 110.6° | 109.4° |
| C20 | C17 | H17 | 108.1° | 109.5° |
| C17 | C20 | C21 | 118.9° | 120.0° |
| C17 | C20 | C25 | 123.8° | 120.0° |
| C19 | C18 | H181 | 110.6° | 109.5° |
| C19 | C18 | H182 | 110.6° | 109.5° |
| C18 | C19 | O2 | 119.0° | 120.0° |
| C18 | C19 | O3 | 118.8° | 120.0° |
| H181 | C18 | H182 | 99.7° | 109.5° |
| O2 | C19 | O3 | 122.3° | 120.0° |
| C19 | O3 | H3 | 118.8° | 120.0° |
| C21 | C20 | C25 | 117.3° | 120.0° |
| C20 | C21 | C22 | 121.5° | 120.0° |
| C20 | C21 | H21 | 119.3° | 120.0° |
| C20 | C25 | C24 | 121.3° | 120.1° |
| C20 | C25 | H25 | 119.4° | 119.9° |
| C22 | C21 | H21 | 119.3° | 120.0° |
| C21 | C22 | C23 | 119.7° | 120.0° |
| C21 | C22 | H22 | 120.1° | 120.0° |
| C23 | C22 | H22 | 120.1° | 120.0° |
| C22 | C23 | C24 | 119.8° | 120.0° |
| C22 | C23 | H23 | 120.1° | 120.0° |
| C24 | C23 | H23 | 120.1° | 120.0° |
| C23 | C24 | C25 | 120.5° | 120.0° |
| C23 | C24 | H24 | 119.7° | 120.0° |
| C25 | C24 | H24 | 119.8° | 120.0° |
| C24 | C25 | H25 | 119.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C1 | C2 | C16 | 177.7° | 179.8° |
| S1 | C1 | C2 | C3 | 0.3° | 0.3° |
| S1 | C1 | C2 | H2 | 179.7° | 180.0° |
| C1 | S1 | C4 | C3 | 0.2° | 0.0° |
| C1 | S1 | C4 | H4 | 179.9° | 179.9° |
| S1 | C1 | C16 | O1 | 12.9° | 180.0° |
| S1 | C1 | C16 | N2 | 169.8° | 0.1° |
| C4 | S1 | C1 | C2 | 0.2° | 0.2° |
| C4 | S1 | C1 | C16 | 178.0° | 180.0° |
| S1 | C4 | C3 | C2 | 0.0° | 0.2° |
| S1 | C4 | C3 | H4 | 180.0° | 179.9° |
| S1 | C4 | C3 | C5 | 178.5° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.6° |
| C1 | C2 | C3 | C4 | 0.1° | 0.4° |
| C1 | C2 | C3 | C5 | 178.8° | 179.8° |
| C2 | C1 | C16 | O1 | 164.6° | 0.2° |
| C2 | C1 | C16 | N2 | 12.7° | 179.7° |
| C16 | C1 | C2 | C3 | 178.0° | 179.8° |
| C16 | C1 | C2 | H2 | 2.0° | 0.2° |
| C1 | C16 | O1 | N2 | 177.1° | 179.9° |
| C1 | C16 | N2 | C17 | 174.5° | 174.9° |
| C1 | C16 | N2 | HA | 5.5° | 5.0° |
| C2 | C3 | C4 | C5 | 178.6° | 179.8° |
| C2 | C3 | C4 | H4 | 180.0° | 179.9° |
| C2 | C3 | C5 | C6 | 56.6° | 139.8° |
| C2 | C3 | C5 | C10 | 122.1° | 39.9° |
| H2 | C2 | C3 | C4 | 179.9° | 180.0° |
| H2 | C2 | C3 | C5 | 1.2° | 0.2° |
| C4 | C3 | C5 | C6 | 125.0° | 40.0° |
| C4 | C3 | C5 | C10 | 56.3° | 140.3° |
| C5 | C3 | C4 | H4 | 1.5° | 0.1° |
| C3 | C5 | C6 | C10 | 178.7° | 179.7° |
| C3 | C5 | C6 | C7 | 178.3° | 180.0° |
| C3 | C5 | C6 | H6 | 1.7° | 0.0° |
| C3 | C5 | C10 | C9 | 178.3° | 179.7° |
| C3 | C5 | C10 | H10 | 1.6° | 0.3° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.0° | 0.0° |
| C5 | C6 | C7 | H7 | 180.0° | 180.0° |
| C6 | C5 | C10 | C9 | 0.4° | 0.5° |
| C6 | C5 | C10 | H10 | 179.6° | 180.0° |
| C10 | C5 | C6 | C7 | 0.4° | 0.3° |
| C10 | C5 | C6 | H6 | 179.6° | 179.7° |
| C5 | C10 | C9 | C8 | 0.1° | 0.5° |
| C5 | C10 | C9 | H10 | 180.0° | 179.5° |
| C5 | C10 | C9 | H9 | 180.0° | 179.7° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.4° | 0.1° |
| C6 | C7 | C8 | C11 | 178.8° | 180.0° |
| H6 | C6 | C7 | C8 | 180.0° | 180.0° |
| H6 | C6 | C7 | H7 | 0.0° | 0.0° |
| C7 | C8 | C9 | C11 | 179.2° | 179.9° |
| C7 | C8 | C9 | C10 | 0.4° | 0.2° |
| C7 | C8 | C9 | H9 | 179.6° | 180.0° |
| C7 | C8 | C11 | C12 | 158.5° | 140.3° |
| C7 | C8 | C11 | C15 | 21.0° | 40.0° |
| H7 | C7 | C8 | C9 | 179.5° | 179.9° |
| H7 | C7 | C8 | C11 | 1.2° | 0.0° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | H10 | 179.9° | 179.9° |
| C9 | C8 | C11 | C12 | 20.7° | 39.6° |
| C9 | C8 | C11 | C15 | 159.8° | 140.0° |
| C11 | C8 | C9 | C10 | 178.8° | 179.8° |
| C11 | C8 | C9 | H9 | 1.2° | 0.1° |
| C8 | C11 | C12 | C15 | 179.5° | 179.7° |
| C8 | C11 | C12 | C13 | 179.5° | 179.9° |
| C8 | C11 | C12 | H12 | 0.5° | 0.1° |
| C8 | C11 | C15 | C14 | 179.6° | 179.8° |
| C8 | C11 | C15 | H15 | 0.4° | 0.3° |
| H9 | C9 | C10 | H10 | 0.0° | 0.2° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | N1 | 0.1° | 0.1° |
| C11 | C12 | C13 | H13 | 180.0° | 180.0° |
| C12 | C11 | C15 | C14 | 0.1° | 0.5° |
| C12 | C11 | C15 | H15 | 179.9° | 180.0° |
| C15 | C11 | C12 | C13 | 0.0° | 0.2° |
| C15 | C11 | C12 | H12 | 180.0° | 179.7° |
| C11 | C15 | C14 | N1 | 0.1° | 0.5° |
| C11 | C15 | C14 | H15 | 180.0° | 179.5° |
| C11 | C15 | C14 | H14 | 179.9° | 179.7° |
| C12 | C13 | N1 | H13 | 180.0° | 179.9° |
| C12 | C13 | N1 | C14 | 0.1° | 0.1° |
| H12 | C12 | C13 | N1 | 179.9° | 180.0° |
| H12 | C12 | C13 | H13 | 0.1° | 0.1° |
| C13 | N1 | C14 | C15 | 0.0° | 0.2° |
| C13 | N1 | C14 | H14 | 180.0° | 180.0° |
| H13 | C13 | N1 | C14 | 180.0° | 180.0° |
| N1 | C14 | C15 | H14 | 180.0° | 179.8° |
| N1 | C14 | C15 | H15 | 179.9° | 180.0° |
| H14 | C14 | C15 | H15 | 0.1° | 0.2° |
| O1 | C16 | N2 | C17 | 2.5° | 5.2° |
| O1 | C16 | N2 | HA | 177.5° | 174.9° |
| C16 | N2 | C17 | HA | 180.0° | 179.9° |
| C16 | N2 | C17 | C18 | 165.7° | 85.2° |
| C16 | N2 | C17 | C20 | 72.0° | 154.8° |
| C16 | N2 | C17 | H17 | 50.9° | 34.8° |
| N2 | C17 | C18 | C20 | 127.2° | 120.1° |
| N2 | C17 | C18 | H17 | 114.8° | 119.9° |
| N2 | C17 | C20 | H17 | 122.9° | 120.0° |
| N2 | C17 | C18 | C19 | 50.1° | 173.9° |
| N2 | C17 | C18 | H181 | 75.2° | 53.9° |
| N2 | C17 | C18 | H182 | 175.3° | 66.1° |
| N2 | C17 | C20 | C21 | 177.4° | 120.0° |
| N2 | C17 | C20 | C25 | 2.3° | 59.7° |
| HA | N2 | C17 | C18 | 14.3° | 94.7° |
| HA | N2 | C17 | C20 | 108.0° | 25.3° |
| HA | N2 | C17 | H17 | 129.1° | 145.3° |
| C18 | C17 | C20 | H17 | 118.0° | 119.9° |
| C17 | C18 | C19 | H181 | 125.3° | 120.0° |
| C17 | C18 | C19 | H182 | 125.3° | 119.9° |
| C17 | C18 | H181 | H182 | 116.4° | 119.9° |
| C17 | C18 | C19 | O2 | 66.2° | 5.9° |
| C17 | C18 | C19 | O3 | 113.0° | 174.1° |
| C18 | C17 | C20 | C21 | 63.5° | 119.9° |
| C18 | C17 | C20 | C25 | 116.8° | 60.3° |
| C20 | C17 | C18 | C19 | 177.3° | 66.0° |
| C20 | C17 | C18 | H181 | 52.0° | 174.0° |
| C20 | C17 | C18 | H182 | 57.5° | 54.0° |
| C17 | C20 | C21 | C25 | 179.7° | 179.7° |
| C17 | C20 | C21 | C22 | 179.6° | 180.0° |
| C17 | C20 | C21 | H21 | 0.4° | 0.0° |
| C17 | C20 | C25 | C24 | 179.7° | 179.8° |
| C17 | C20 | C25 | H25 | 0.3° | 0.3° |
| H17 | C17 | C18 | C19 | 64.8° | 54.0° |
| H17 | C17 | C18 | H181 | 170.0° | 66.1° |
| H17 | C17 | C18 | H182 | 60.5° | 174.0° |
| H17 | C17 | C20 | C21 | 54.5° | 0.0° |
| H17 | C17 | C20 | C25 | 125.2° | 179.7° |
| C19 | C18 | H181 | H182 | 116.4° | 120.1° |
| C18 | C19 | O2 | O3 | 179.1° | 180.0° |
| C18 | C19 | O3 | H3 | 180.0° | 180.0° |
| H181 | C18 | C19 | O2 | 168.5° | 114.1° |
| H181 | C18 | C19 | O3 | 12.3° | 65.9° |
| H182 | C18 | C19 | O2 | 59.1° | 125.8° |
| H182 | C18 | C19 | O3 | 121.8° | 54.1° |
| O2 | C19 | O3 | H3 | 0.9° | 0.1° |
| C20 | C21 | C22 | H21 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.1° | 0.0° |
| C20 | C21 | C22 | H22 | 179.9° | 180.0° |
| C21 | C20 | C25 | C24 | 0.0° | 0.5° |
| C21 | C20 | C25 | H25 | 180.0° | 180.0° |
| C25 | C20 | C21 | C22 | 0.1° | 0.3° |
| C25 | C20 | C21 | H21 | 179.9° | 179.7° |
| C20 | C25 | C24 | C23 | 0.1° | 0.4° |
| C20 | C25 | C24 | H25 | 180.0° | 179.5° |
| C20 | C25 | C24 | H24 | 179.9° | 179.7° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.1° | 0.1° |
| C21 | C22 | C23 | H23 | 179.9° | 180.0° |
| H21 | C21 | C22 | C23 | 179.9° | 179.9° |
| H21 | C21 | C22 | H22 | 0.1° | 0.1° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.2° | 0.2° |
| C22 | C23 | C24 | H24 | 179.8° | 180.0° |
| H22 | C22 | C23 | C24 | 179.9° | 180.0° |
| H22 | C22 | C23 | H23 | 0.1° | 0.0° |
| C23 | C24 | C25 | H24 | 180.0° | 179.8° |
| C23 | C24 | C25 | H25 | 179.8° | 180.0° |
| H23 | C23 | C24 | C25 | 179.8° | 179.8° |
| H23 | C23 | C24 | H24 | 0.2° | 0.0° |
| H24 | C24 | C25 | H25 | 0.2° | 0.2° |
