XF4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C35 | C36 | doub | 1.38Å | 1.40Å | Aromatic |
| C35 | C34 | sing | 1.38Å | 1.40Å | Aromatic |
| C36 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| N29 | C25 | sing | 1.37Å | 1.39Å | |
| N29 | C30 | sing | 1.34Å | 1.39Å | |
| C34 | C33 | doub | 1.38Å | 1.40Å | Aromatic |
| O31 | C30 | doub | 1.22Å | 1.30Å | |
| C25 | C24 | doub | 1.36Å | 1.40Å | |
| C30 | N28 | sing | 1.34Å | 1.39Å | |
| O22 | C9 | sing | 1.36Å | 1.40Å | |
| O22 | C10 | sing | 1.43Å | 1.40Å | |
| C11 | C10 | sing | 1.51Å | 1.52Å | |
| C11 | C32 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| CL23 | C7 | sing | 1.74Å | 1.79Å | |
| C9 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C33 | C32 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C24 | C18 | sing | 1.48Å | 1.53Å | |
| C24 | C26 | sing | 1.47Å | 1.41Å | |
| C4 | C3 | sing | 1.48Å | 1.53Å | |
| C2 | C3 | doub | 1.38Å | 1.40Å | |
| C2 | C18 | sing | 1.41Å | 1.41Å | |
| N28 | C26 | sing | 1.35Å | 1.38Å | |
| C3 | C1 | sing | 1.42Å | 1.40Å | |
| C18 | C17 | doub | 1.38Å | 1.40Å | |
| C26 | O27 | doub | 1.22Å | 1.30Å | |
| C1 | N19 | sing | 1.35Å | 1.38Å | |
| C1 | O21 | doub | 1.22Å | 1.38Å | |
| C17 | N19 | sing | 1.36Å | 1.39Å | |
| N19 | C6 | sing | 1.40Å | 1.45Å | |
| C16 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | N20 | doub | 1.32Å | 1.40Å | Aromatic |
| C14 | N20 | sing | 1.32Å | 1.40Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C25 | H13 | sing | 1.08Å | 1.08Å | |
| C32 | H14 | sing | 1.08Å | 1.08Å | |
| C33 | H15 | sing | 1.08Å | 1.08Å | |
| C34 | H16 | sing | 1.08Å | 1.08Å | |
| C35 | H17 | sing | 1.08Å | 1.08Å | |
| C36 | H18 | sing | 1.08Å | 1.08Å | |
| N28 | H19 | sing | 0.97Å | 1.00Å | |
| N29 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C36 | C35 | C34 | 119.6° | 120.0° |
| C35 | C36 | C11 | 121.1° | 120.0° |
| C36 | C35 | H17 | 120.2° | 120.0° |
| C35 | C36 | H18 | 119.5° | 120.1° |
| C35 | C34 | C33 | 119.8° | 120.0° |
| C35 | C34 | H16 | 120.1° | 120.0° |
| C34 | C35 | H17 | 120.2° | 120.0° |
| C36 | C11 | C10 | 121.4° | 120.0° |
| C36 | C11 | C32 | 119.0° | 120.0° |
| C11 | C36 | H18 | 119.5° | 120.0° |
| C25 | N29 | C30 | 119.2° | 121.3° |
| N29 | C25 | C24 | 120.9° | 119.5° |
| N29 | C25 | H13 | 119.5° | 120.3° |
| C25 | N29 | H12 | 120.4° | 119.4° |
| N29 | C30 | O31 | 120.0° | 119.1° |
| N29 | C30 | N28 | 120.5° | 121.9° |
| C30 | N29 | H12 | 120.4° | 119.3° |
| C34 | C33 | C32 | 120.1° | 120.1° |
| C34 | C33 | H15 | 120.0° | 120.0° |
| C33 | C34 | H16 | 120.1° | 120.0° |
| O31 | C30 | N28 | 119.5° | 119.1° |
| C25 | C24 | C18 | 116.0° | 120.8° |
| C25 | C24 | C26 | 119.2° | 118.4° |
| C24 | C25 | H13 | 119.5° | 120.3° |
| C30 | N28 | C26 | 121.0° | 120.3° |
| C30 | N28 | H19 | 119.5° | 119.9° |
| C9 | O22 | C10 | 119.4° | 117.0° |
| O22 | C9 | C8 | 118.9° | 120.0° |
| O22 | C9 | C12 | 121.2° | 120.0° |
| O22 | C10 | C11 | 102.3° | 109.5° |
| O22 | C10 | H4 | 111.2° | 109.4° |
| O22 | C10 | H5 | 111.2° | 109.4° |
| C10 | C11 | C32 | 119.6° | 120.0° |
| C11 | C10 | H4 | 111.2° | 109.5° |
| C11 | C10 | H5 | 111.3° | 109.5° |
| C11 | C32 | C33 | 120.4° | 120.0° |
| C11 | C32 | H14 | 119.8° | 120.0° |
| C9 | C8 | C7 | 120.4° | 120.2° |
| C8 | C9 | C12 | 119.9° | 120.0° |
| C9 | C8 | H3 | 119.8° | 119.8° |
| C8 | C7 | CL23 | 119.7° | 119.9° |
| C8 | C7 | C5 | 119.5° | 120.2° |
| C7 | C8 | H3 | 119.8° | 119.9° |
| CL23 | C7 | C5 | 120.8° | 119.9° |
| C9 | C12 | C4 | 120.3° | 119.8° |
| C9 | C12 | H6 | 119.9° | 120.0° |
| C33 | C32 | H14 | 119.8° | 120.0° |
| C32 | C33 | H15 | 119.9° | 120.0° |
| C7 | C5 | C4 | 120.3° | 120.0° |
| C7 | C5 | H2 | 119.9° | 120.0° |
| C12 | C4 | C5 | 119.6° | 119.8° |
| C12 | C4 | C3 | 121.1° | 120.1° |
| C4 | C12 | H6 | 119.8° | 120.1° |
| C5 | C4 | C3 | 119.2° | 120.1° |
| C4 | C5 | H2 | 119.8° | 120.0° |
| C18 | C24 | C26 | 124.8° | 120.8° |
| C24 | C18 | C2 | 118.7° | 120.2° |
| C24 | C18 | C17 | 118.7° | 120.1° |
| C24 | C26 | N28 | 119.2° | 118.7° |
| C24 | C26 | O27 | 123.8° | 120.7° |
| C4 | C3 | C2 | 120.8° | 120.4° |
| C4 | C3 | C1 | 123.1° | 120.4° |
| C3 | C2 | C18 | 120.4° | 119.0° |
| C2 | C3 | C1 | 116.1° | 119.2° |
| C3 | C2 | H1 | 119.8° | 120.5° |
| C2 | C18 | C17 | 122.6° | 119.7° |
| C18 | C2 | H1 | 119.8° | 120.5° |
| N28 | C26 | O27 | 117.0° | 120.6° |
| C26 | N28 | H19 | 119.5° | 119.8° |
| C3 | C1 | N19 | 123.5° | 120.3° |
| C3 | C1 | O21 | 117.2° | 119.9° |
| C18 | C17 | N19 | 116.4° | 120.7° |
| C18 | C17 | H11 | 121.8° | 119.6° |
| N19 | C1 | O21 | 119.3° | 119.8° |
| C1 | N19 | C17 | 121.0° | 121.1° |
| C1 | N19 | C6 | 123.1° | 119.5° |
| C17 | N19 | C6 | 115.9° | 119.4° |
| N19 | C17 | H11 | 121.8° | 119.7° |
| N19 | C6 | C16 | 121.2° | 120.5° |
| N19 | C6 | C13 | 117.6° | 120.5° |
| C6 | C16 | C15 | 118.7° | 118.3° |
| C16 | C6 | C13 | 121.3° | 119.0° |
| C6 | C16 | H10 | 120.7° | 120.8° |
| C16 | C15 | C14 | 120.3° | 119.2° |
| C16 | C15 | H9 | 119.9° | 120.3° |
| C15 | C16 | H10 | 120.7° | 120.8° |
| C6 | C13 | N20 | 120.0° | 120.7° |
| C6 | C13 | H7 | 120.0° | 119.6° |
| C15 | C14 | N20 | 121.0° | 120.9° |
| C15 | C14 | H8 | 119.5° | 119.5° |
| C14 | C15 | H9 | 119.8° | 120.4° |
| C13 | N20 | C14 | 118.8° | 121.8° |
| N20 | C13 | H7 | 120.0° | 119.6° |
| N20 | C14 | H8 | 119.5° | 119.6° |
| H4 | C10 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C36 | C35 | C34 | H17 | 180.0° | 179.4° |
| C35 | C36 | C11 | H18 | 180.0° | 179.4° |
| C36 | C35 | C34 | C33 | 0.5° | 0.3° |
| C35 | C36 | C11 | C10 | 178.1° | 179.7° |
| C35 | C36 | C11 | C32 | 0.3° | 0.6° |
| C36 | C35 | C34 | H16 | 179.5° | 179.7° |
| C34 | C35 | C36 | C11 | 0.5° | 0.6° |
| C35 | C34 | C33 | H16 | 180.0° | 180.0° |
| C35 | C34 | C33 | C32 | 0.4° | 0.0° |
| C35 | C34 | C33 | H15 | 179.6° | 180.0° |
| C34 | C35 | C36 | H18 | 179.5° | 180.0° |
| C36 | C11 | C10 | O22 | 110.2° | 90.3° |
| C36 | C11 | C10 | C32 | 177.8° | 179.7° |
| C36 | C11 | C32 | C33 | 1.1° | 0.3° |
| C36 | C11 | C10 | H4 | 131.0° | 29.7° |
| C36 | C11 | C10 | H5 | 8.6° | 149.8° |
| C36 | C11 | C32 | H14 | 178.8° | 179.7° |
| C11 | C36 | C35 | H17 | 179.4° | 180.0° |
| C25 | N29 | C30 | H12 | 180.0° | 180.0° |
| C25 | N29 | C30 | O31 | 179.7° | 180.0° |
| N29 | C25 | C24 | H13 | 180.0° | 180.0° |
| C25 | N29 | C30 | N28 | 0.1° | 0.2° |
| N29 | C25 | C24 | C18 | 179.4° | 180.0° |
| N29 | C25 | C24 | C26 | 0.6° | 0.2° |
| N29 | C30 | O31 | N28 | 179.7° | 179.8° |
| C30 | N29 | C25 | C24 | 0.2° | 0.0° |
| N29 | C30 | N28 | C26 | 0.3° | 0.3° |
| C30 | N29 | C25 | H13 | 179.8° | 180.0° |
| N29 | C30 | N28 | H19 | 179.7° | 180.0° |
| C34 | C33 | C32 | C11 | 1.2° | 0.0° |
| C34 | C33 | C32 | H15 | 180.0° | 180.0° |
| C34 | C33 | C32 | H14 | 178.8° | 180.0° |
| C33 | C34 | C35 | H17 | 179.5° | 179.7° |
| O31 | C30 | N28 | C26 | 179.4° | 180.0° |
| O31 | C30 | N28 | H19 | 0.6° | 0.3° |
| O31 | C30 | N29 | H12 | 0.3° | 0.0° |
| C25 | C24 | C18 | C26 | 178.8° | 179.8° |
| C25 | C24 | C18 | C2 | 35.7° | 114.5° |
| C25 | C24 | C26 | N28 | 0.8° | 0.2° |
| C25 | C24 | C18 | C17 | 142.1° | 65.9° |
| C25 | C24 | C26 | O27 | 179.2° | 179.7° |
| C24 | C25 | N29 | H12 | 179.8° | 179.9° |
| C30 | N28 | C26 | C24 | 0.7° | 0.0° |
| C30 | N28 | C26 | H19 | 180.0° | 179.7° |
| C30 | N28 | C26 | O27 | 179.3° | 179.9° |
| N28 | C30 | N29 | H12 | 179.9° | 179.8° |
| C9 | O22 | C10 | C11 | 175.1° | 180.0° |
| O22 | C9 | C8 | C12 | 179.6° | 179.8° |
| O22 | C9 | C8 | C7 | 179.6° | 180.0° |
| O22 | C9 | C12 | C4 | 179.9° | 179.7° |
| O22 | C9 | C8 | H3 | 0.3° | 0.3° |
| C9 | O22 | C10 | H4 | 56.3° | 60.0° |
| C9 | O22 | C10 | H5 | 66.0° | 60.0° |
| O22 | C9 | C12 | H6 | 0.1° | 0.2° |
| O22 | C10 | C11 | H4 | 118.8° | 120.0° |
| O22 | C10 | C11 | H5 | 118.8° | 119.9° |
| O22 | C10 | C11 | C32 | 67.6° | 90.0° |
| C10 | O22 | C9 | C8 | 165.6° | 0.0° |
| C10 | O22 | C9 | C12 | 14.0° | 179.8° |
| O22 | C10 | H4 | H5 | 123.3° | 120.0° |
| C10 | C11 | C32 | C33 | 179.0° | 180.0° |
| C11 | C10 | H4 | H5 | 123.4° | 120.1° |
| C10 | C11 | C32 | H14 | 1.0° | 0.0° |
| C10 | C11 | C36 | H18 | 1.9° | 0.3° |
| C11 | C32 | C33 | H14 | 180.0° | 180.0° |
| C32 | C11 | C10 | H4 | 51.3° | 150.0° |
| C32 | C11 | C10 | H5 | 173.6° | 29.9° |
| C11 | C32 | C33 | H15 | 178.8° | 180.0° |
| C32 | C11 | C36 | H18 | 179.7° | 180.0° |
| C9 | C8 | C7 | H3 | 180.0° | 179.7° |
| C9 | C8 | C7 | CL23 | 178.9° | 180.0° |
| C9 | C8 | C7 | C5 | 0.1° | 0.0° |
| C8 | C9 | C12 | C4 | 0.3° | 0.5° |
| C8 | C9 | C12 | H6 | 179.7° | 180.0° |
| C8 | C7 | CL23 | C5 | 179.0° | 180.0° |
| C7 | C8 | C9 | C12 | 0.1° | 0.2° |
| C8 | C7 | C5 | C4 | 0.4° | 0.1° |
| C8 | C7 | C5 | H2 | 179.6° | 179.9° |
| CL23 | C7 | C5 | C4 | 178.6° | 180.0° |
| CL23 | C7 | C5 | H2 | 1.4° | 0.1° |
| CL23 | C7 | C8 | H3 | 1.1° | 0.3° |
| C9 | C12 | C4 | H6 | 180.0° | 179.5° |
| C9 | C12 | C4 | C5 | 0.6° | 0.5° |
| C9 | C12 | C4 | C3 | 179.5° | 179.8° |
| C12 | C9 | C8 | H3 | 179.9° | 180.0° |
| C32 | C33 | C34 | H16 | 179.6° | 180.0° |
| C7 | C5 | C4 | C12 | 0.6° | 0.3° |
| C7 | C5 | C4 | H2 | 180.0° | 179.9° |
| C7 | C5 | C4 | C3 | 179.4° | 180.0° |
| C5 | C7 | C8 | H3 | 179.9° | 179.8° |
| C12 | C4 | C5 | C3 | 180.0° | 179.7° |
| C12 | C4 | C3 | C2 | 141.7° | 115.3° |
| C12 | C4 | C3 | C1 | 37.4° | 64.7° |
| C12 | C4 | C5 | H2 | 179.4° | 179.8° |
| C5 | C4 | C3 | C2 | 38.3° | 65.1° |
| C5 | C4 | C3 | C1 | 142.6° | 115.0° |
| C5 | C4 | C12 | H6 | 179.4° | 179.9° |
| C24 | C18 | C2 | C3 | 179.4° | 179.9° |
| C24 | C18 | C2 | C17 | 177.8° | 179.6° |
| C18 | C24 | C26 | N28 | 179.5° | 180.0° |
| C18 | C24 | C26 | O27 | 0.4° | 0.1° |
| C24 | C18 | C17 | N19 | 178.7° | 179.7° |
| C24 | C18 | C2 | H1 | 0.6° | 0.0° |
| C24 | C18 | C17 | H11 | 1.3° | 0.4° |
| C18 | C24 | C25 | H13 | 0.6° | 0.0° |
| C26 | C24 | C18 | C2 | 145.5° | 65.7° |
| C24 | C26 | N28 | O27 | 180.0° | 179.9° |
| C26 | C24 | C18 | C17 | 36.6° | 113.9° |
| C26 | C24 | C25 | H13 | 179.4° | 179.8° |
| C24 | C26 | N28 | H19 | 179.3° | 179.7° |
| C4 | C3 | C2 | C1 | 179.2° | 179.9° |
| C4 | C3 | C2 | C18 | 179.4° | 180.0° |
| C4 | C3 | C1 | N19 | 179.8° | 180.0° |
| C4 | C3 | C1 | O21 | 0.3° | 0.2° |
| C4 | C3 | C2 | H1 | 0.6° | 0.1° |
| C3 | C4 | C5 | H2 | 0.6° | 0.1° |
| C3 | C4 | C12 | H6 | 0.6° | 0.3° |
| C3 | C2 | C18 | H1 | 180.0° | 179.9° |
| C3 | C2 | C18 | C17 | 1.7° | 0.3° |
| C2 | C3 | C1 | N19 | 0.7° | 0.1° |
| C2 | C3 | C1 | O21 | 179.4° | 179.7° |
| C18 | C2 | C3 | C1 | 1.4° | 0.1° |
| C2 | C18 | C17 | N19 | 1.0° | 0.6° |
| C2 | C18 | C17 | H11 | 179.0° | 180.0° |
| C3 | C1 | N19 | O21 | 179.9° | 179.8° |
| C3 | C1 | N19 | C17 | 0.0° | 0.3° |
| C3 | C1 | N19 | C6 | 178.1° | 179.8° |
| C1 | C3 | C2 | H1 | 178.6° | 180.0° |
| C18 | C17 | N19 | C1 | 0.1° | 0.6° |
| C18 | C17 | N19 | H11 | 180.0° | 179.4° |
| C18 | C17 | N19 | C6 | 178.1° | 179.4° |
| C17 | C18 | C2 | H1 | 178.3° | 179.6° |
| O27 | C26 | N28 | H19 | 0.7° | 0.4° |
| C1 | N19 | C17 | C6 | 178.3° | 179.9° |
| C1 | N19 | C6 | C16 | 107.2° | 71.3° |
| C1 | N19 | C6 | C13 | 74.0° | 109.0° |
| C1 | N19 | C17 | H11 | 179.8° | 180.0° |
| O21 | C1 | N19 | C17 | 179.9° | 180.0° |
| O21 | C1 | N19 | C6 | 1.8° | 0.0° |
| C17 | N19 | C6 | C16 | 74.5° | 108.8° |
| C17 | N19 | C6 | C13 | 104.2° | 70.9° |
| N19 | C6 | C16 | C13 | 178.7° | 179.7° |
| N19 | C6 | C16 | C15 | 179.4° | 179.7° |
| N19 | C6 | C13 | N20 | 179.1° | 179.7° |
| N19 | C6 | C13 | H7 | 1.0° | 0.2° |
| N19 | C6 | C16 | H10 | 0.6° | 0.3° |
| C6 | N19 | C17 | H11 | 1.9° | 0.0° |
| C6 | C16 | C15 | H10 | 180.0° | 180.0° |
| C6 | C16 | C15 | C14 | 0.6° | 0.0° |
| C16 | C6 | C13 | N20 | 0.3° | 0.0° |
| C16 | C6 | C13 | H7 | 179.7° | 179.9° |
| C6 | C16 | C15 | H9 | 179.4° | 180.0° |
| C15 | C16 | C6 | C13 | 0.6° | 0.0° |
| C16 | C15 | C14 | H9 | 180.0° | 180.0° |
| C16 | C15 | C14 | N20 | 0.3° | 0.1° |
| C16 | C15 | C14 | H8 | 179.8° | 180.0° |
| C6 | C13 | N20 | H7 | 180.0° | 179.9° |
| C6 | C13 | N20 | C14 | 0.1° | 0.1° |
| C13 | C6 | C16 | H10 | 179.3° | 180.0° |
| C15 | C14 | N20 | C13 | 0.1° | 0.1° |
| C15 | C14 | N20 | H8 | 180.0° | 179.9° |
| C14 | C15 | C16 | H10 | 179.4° | 180.0° |
| C13 | N20 | C14 | H8 | 179.9° | 180.0° |
| C14 | N20 | C13 | H7 | 179.9° | 180.0° |
| N20 | C14 | C15 | H9 | 179.8° | 180.0° |
| H8 | C14 | C15 | H9 | 0.2° | 0.1° |
| H9 | C15 | C16 | H10 | 0.6° | 0.0° |
| H13 | C25 | N29 | H12 | 0.2° | 0.0° |
| H14 | C32 | C33 | H15 | 1.2° | 0.0° |
| H15 | C33 | C34 | H16 | 0.4° | 0.0° |
| H16 | C34 | C35 | H17 | 0.5° | 0.3° |
| H17 | C35 | C36 | H18 | 0.5° | 0.6° |
