XF5
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C11 | C12 | sing | 1.53Å | 1.51Å | |
C11 | N10 | sing | 1.47Å | 1.50Å | |
C12 | N13 | sing | 1.47Å | 1.48Å | |
N13 | C14 | sing | 1.47Å | 1.46Å | |
C14 | C15 | sing | 1.53Å | 1.47Å | |
C15 | N10 | sing | 1.47Å | 1.48Å | |
N10 | C3 | sing | 1.40Å | 1.35Å | |
C3 | C4 | sing | 1.40Å | 1.34Å | Aromatic |
C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
C4 | C5 | sing | 1.46Å | 1.34Å | Aromatic |
C4 | C8 | doub | 1.40Å | 1.34Å | Aromatic |
C5 | C6 | doub | 1.34Å | 1.33Å | Aromatic |
C6 | N7 | sing | 1.37Å | 1.33Å | Aromatic |
N7 | C8 | sing | 1.38Å | 1.33Å | Aromatic |
C8 | C9 | sing | 1.39Å | 1.33Å | Aromatic |
C9 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
C1 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
C11 | H111 | sing | 1.09Å | 1.10Å | |
C11 | H112 | sing | 1.09Å | 1.10Å | |
C12 | H121 | sing | 1.09Å | 1.10Å | |
C12 | H122 | sing | 1.09Å | 1.10Å | |
N13 | H13 | sing | 1.01Å | 1.00Å | |
C14 | H141 | sing | 1.09Å | 1.10Å | |
C14 | H142 | sing | 1.09Å | 1.10Å | |
C15 | H151 | sing | 1.09Å | 1.10Å | |
C15 | H152 | sing | 1.09Å | 1.10Å | |
C2 | H2 | sing | 1.08Å | 1.08Å | |
C5 | H5 | sing | 1.08Å | 1.08Å | |
C6 | H6 | sing | 1.08Å | 1.08Å | |
N7 | H7 | sing | 0.97Å | 1.00Å | |
C9 | H9 | sing | 1.08Å | 1.08Å | |
C1 | H1 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C12 | C11 | N10 | 116.9° | 109.4° |
C11 | C12 | N13 | 112.6° | 109.4° |
C12 | C11 | H111 | 107.6° | 109.5° |
C12 | C11 | H112 | 107.6° | 109.5° |
C11 | C12 | H121 | 108.7° | 109.5° |
C11 | C12 | H122 | 108.7° | 109.5° |
C11 | N10 | C15 | 120.2° | 110.9° |
C11 | N10 | C3 | 117.0° | 111.0° |
N10 | C11 | H111 | 107.6° | 109.5° |
N10 | C11 | H112 | 107.6° | 109.4° |
C12 | N13 | C14 | 110.1° | 110.9° |
N13 | C12 | H121 | 108.7° | 109.5° |
N13 | C12 | H122 | 108.7° | 109.5° |
C12 | N13 | H13 | 109.3° | 111.0° |
N13 | C14 | C15 | 110.7° | 109.3° |
C14 | N13 | H13 | 109.3° | 111.0° |
N13 | C14 | H141 | 109.2° | 109.4° |
N13 | C14 | H142 | 109.2° | 109.5° |
C14 | C15 | N10 | 105.2° | 109.3° |
C15 | C14 | H141 | 109.2° | 109.5° |
C15 | C14 | H142 | 109.2° | 109.5° |
C14 | C15 | H151 | 110.5° | 109.5° |
C14 | C15 | H152 | 110.5° | 109.5° |
C15 | N10 | C3 | 122.4° | 111.0° |
N10 | C15 | H151 | 110.5° | 109.5° |
N10 | C15 | H152 | 110.5° | 109.5° |
N10 | C3 | C4 | 121.7° | 120.3° |
N10 | C3 | C2 | 118.7° | 120.2° |
C4 | C3 | C2 | 119.5° | 119.5° |
C3 | C4 | C5 | 131.9° | 133.9° |
C3 | C4 | C8 | 120.9° | 119.9° |
C3 | C2 | C1 | 119.3° | 120.3° |
C3 | C2 | H2 | 120.4° | 119.9° |
C5 | C4 | C8 | 107.1° | 106.1° |
C4 | C5 | C6 | 108.6° | 107.0° |
C4 | C5 | H5 | 125.7° | 126.5° |
C4 | C8 | N7 | 108.3° | 107.1° |
C4 | C8 | C9 | 121.3° | 119.5° |
C5 | C6 | N7 | 107.7° | 109.8° |
C6 | C5 | H5 | 125.7° | 126.5° |
C5 | C6 | H6 | 126.2° | 125.1° |
C6 | N7 | C8 | 108.3° | 109.9° |
N7 | C6 | H6 | 126.2° | 125.0° |
C6 | N7 | H7 | 125.9° | 125.0° |
N7 | C8 | C9 | 130.4° | 133.4° |
C8 | N7 | H7 | 125.8° | 125.1° |
C8 | C9 | C1 | 120.6° | 120.1° |
C8 | C9 | H9 | 119.7° | 119.9° |
C9 | C1 | C2 | 118.3° | 120.8° |
C1 | C9 | H9 | 119.7° | 120.0° |
C9 | C1 | H1 | 120.9° | 119.7° |
C1 | C2 | H2 | 120.3° | 119.9° |
C2 | C1 | H1 | 120.9° | 119.6° |
H111 | C11 | H112 | 109.5° | 109.5° |
H121 | C12 | H122 | 109.5° | 109.5° |
H141 | C14 | H142 | 109.4° | 109.5° |
H151 | C15 | H152 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C12 | C11 | N10 | H111 | 121.1° | 120.0° |
C12 | C11 | N10 | H112 | 121.1° | 120.0° |
C11 | C12 | N13 | H121 | 120.5° | 120.0° |
C11 | C12 | N13 | H122 | 120.5° | 120.0° |
C11 | C12 | N13 | C14 | 26.9° | 59.3° |
C12 | C11 | N10 | C15 | 27.1° | 59.3° |
C12 | C11 | N10 | C3 | 160.2° | 176.8° |
C12 | C11 | H111 | H112 | 116.6° | 120.1° |
C11 | C12 | H121 | H122 | 118.6° | 120.0° |
C11 | C12 | N13 | H13 | 147.0° | 64.6° |
N10 | C11 | C12 | N13 | 19.0° | 58.4° |
C11 | N10 | C15 | C14 | 13.2° | 59.3° |
C11 | N10 | C15 | C3 | 172.3° | 123.9° |
C11 | N10 | C3 | C4 | 68.4° | 119.9° |
C11 | N10 | C3 | C2 | 108.4° | 59.7° |
N10 | C11 | H111 | H112 | 116.6° | 120.0° |
N10 | C11 | C12 | H121 | 139.5° | 178.4° |
N10 | C11 | C12 | H122 | 101.4° | 61.6° |
C11 | N10 | C15 | H151 | 132.5° | 60.7° |
C11 | N10 | C15 | H152 | 106.1° | 179.3° |
C12 | N13 | C14 | H13 | 120.1° | 123.9° |
C12 | N13 | C14 | C15 | 73.4° | 59.4° |
N13 | C12 | C11 | H111 | 140.1° | 178.4° |
N13 | C12 | C11 | H112 | 102.0° | 61.6° |
N13 | C12 | H121 | H122 | 118.5° | 120.1° |
C12 | N13 | C14 | H141 | 46.8° | 179.3° |
C12 | N13 | C14 | H142 | 166.4° | 60.6° |
N13 | C14 | C15 | H141 | 120.2° | 119.9° |
N13 | C14 | C15 | H142 | 120.2° | 120.0° |
N13 | C14 | C15 | N10 | 62.9° | 58.4° |
C14 | N13 | C12 | H121 | 93.6° | 179.3° |
C14 | N13 | C12 | H122 | 147.4° | 60.6° |
N13 | C14 | H141 | H142 | 119.4° | 120.0° |
N13 | C14 | C15 | H151 | 177.8° | 61.5° |
N13 | C14 | C15 | H152 | 56.4° | 178.4° |
C14 | C15 | N10 | H151 | 119.3° | 120.0° |
C14 | C15 | N10 | H152 | 119.3° | 119.9° |
C14 | C15 | N10 | C3 | 159.1° | 176.8° |
C15 | C14 | N13 | H13 | 166.6° | 64.6° |
C15 | C14 | H141 | H142 | 119.4° | 120.1° |
C14 | C15 | H151 | H152 | 122.0° | 120.1° |
C15 | N10 | C3 | C4 | 119.1° | 116.2° |
C15 | N10 | C3 | C2 | 64.2° | 64.1° |
C15 | N10 | C11 | H111 | 148.2° | 179.3° |
C15 | N10 | C11 | H112 | 94.0° | 60.7° |
N10 | C15 | C14 | H141 | 57.3° | 178.3° |
N10 | C15 | C14 | H142 | 176.9° | 61.6° |
N10 | C15 | H151 | H152 | 122.0° | 120.1° |
N10 | C3 | C4 | C2 | 176.7° | 179.7° |
N10 | C3 | C4 | C5 | 2.1° | 0.0° |
N10 | C3 | C4 | C8 | 177.6° | 180.0° |
N10 | C3 | C2 | C1 | 177.7° | 179.7° |
C3 | N10 | C11 | H111 | 39.1° | 56.8° |
C3 | N10 | C11 | H112 | 78.7° | 63.2° |
C3 | N10 | C15 | H151 | 39.8° | 63.3° |
C3 | N10 | C15 | H152 | 81.6° | 56.8° |
N10 | C3 | C2 | H2 | 2.4° | 0.0° |
C3 | C4 | C5 | C8 | 179.7° | 180.0° |
C3 | C4 | C5 | C6 | 180.0° | 180.0° |
C3 | C4 | C8 | N7 | 179.8° | 180.0° |
C3 | C4 | C8 | C9 | 0.5° | 0.0° |
C4 | C3 | C2 | C1 | 0.9° | 0.7° |
C4 | C3 | C2 | H2 | 179.2° | 179.7° |
C3 | C4 | C5 | H5 | 0.0° | 0.0° |
C2 | C3 | C4 | C5 | 178.8° | 179.7° |
C2 | C3 | C4 | C8 | 0.9° | 0.3° |
C3 | C2 | C1 | C9 | 0.5° | 0.7° |
C3 | C2 | C1 | H2 | 180.0° | 179.7° |
C3 | C2 | C1 | H1 | 179.5° | 179.6° |
C4 | C5 | C6 | H5 | 180.0° | 179.9° |
C4 | C5 | C6 | N7 | 0.0° | 0.0° |
C5 | C4 | C8 | N7 | 0.5° | 0.0° |
C5 | C4 | C8 | C9 | 179.2° | 180.0° |
C4 | C5 | C6 | H6 | 179.9° | 179.9° |
C8 | C4 | C5 | C6 | 0.3° | 0.0° |
C4 | C8 | N7 | C6 | 0.5° | 0.0° |
C4 | C8 | N7 | C9 | 179.7° | 179.9° |
C4 | C8 | C9 | C1 | 0.2° | 0.0° |
C8 | C4 | C5 | H5 | 179.7° | 180.0° |
C4 | C8 | N7 | H7 | 179.5° | 179.9° |
C4 | C8 | C9 | H9 | 179.8° | 179.9° |
C5 | C6 | N7 | H6 | 180.0° | 179.9° |
C5 | C6 | N7 | C8 | 0.3° | 0.0° |
C5 | C6 | N7 | H7 | 179.7° | 179.9° |
C6 | N7 | C8 | H7 | 180.0° | 180.0° |
C6 | N7 | C8 | C9 | 179.2° | 180.0° |
N7 | C6 | C5 | H5 | 180.0° | 179.9° |
N7 | C8 | C9 | C1 | 179.8° | 179.9° |
C8 | N7 | C6 | H6 | 179.8° | 179.9° |
N7 | C8 | C9 | H9 | 0.2° | 0.0° |
C8 | C9 | C1 | H9 | 180.0° | 179.9° |
C8 | C9 | C1 | C2 | 0.2° | 0.4° |
C9 | C8 | N7 | H7 | 0.8° | 0.0° |
C8 | C9 | C1 | H1 | 179.8° | 180.0° |
C9 | C1 | C2 | H1 | 180.0° | 179.7° |
C9 | C1 | C2 | H2 | 179.5° | 179.7° |
C2 | C1 | C9 | H9 | 179.8° | 179.7° |
H111 | C11 | C12 | H121 | 99.4° | 61.6° |
H111 | C11 | C12 | H122 | 19.7° | 58.4° |
H112 | C11 | C12 | H121 | 18.5° | 58.4° |
H112 | C11 | C12 | H122 | 137.5° | 178.5° |
H121 | C12 | N13 | H13 | 26.5° | 55.4° |
H122 | C12 | N13 | H13 | 92.5° | 175.4° |
H13 | N13 | C14 | H141 | 73.2° | 55.4° |
H13 | N13 | C14 | H142 | 46.4° | 175.4° |
H141 | C14 | C15 | H151 | 62.1° | 58.4° |
H141 | C14 | C15 | H152 | 176.6° | 61.7° |
H142 | C14 | C15 | H151 | 57.5° | 178.5° |
H142 | C14 | C15 | H152 | 63.8° | 58.4° |
H2 | C2 | C1 | H1 | 0.5° | 0.0° |
H5 | C5 | C6 | H6 | 0.1° | 0.0° |
H6 | C6 | N7 | H7 | 0.2° | 0.0° |
H9 | C9 | C1 | H1 | 0.2° | 0.0° |