EFZ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CL | C4 | sing | 1.74Å | 1.73Å | |
F1 | C13 | sing | 1.40Å | 1.33Å | |
F2 | C13 | sing | 1.40Å | 1.32Å | |
F3 | C13 | sing | 1.40Å | 1.33Å | |
O1 | C14 | doub | 1.21Å | 1.19Å | |
O2 | C7 | sing | 1.45Å | 1.47Å | |
O2 | C14 | sing | 1.35Å | 1.38Å | |
N | C1 | sing | 1.40Å | 1.44Å | |
N | C14 | sing | 1.35Å | 1.39Å | |
N | HN | sing | 0.97Å | 1.00Å | |
C1 | C2 | doub | 1.39Å | 1.42Å | Aromatic |
C1 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
C2 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
C2 | H2 | sing | 1.08Å | 1.08Å | |
C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
C3 | H3 | sing | 1.08Å | 1.08Å | |
C4 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
C5 | H5 | sing | 1.08Å | 1.08Å | |
C6 | C7 | sing | 1.51Å | 1.57Å | |
C7 | C8 | sing | 1.47Å | 1.48Å | |
C7 | C13 | sing | 1.53Å | 1.58Å | |
C8 | C9 | trip | 1.17Å | 1.17Å | |
C9 | C10 | sing | 1.47Å | 1.70Å | |
C10 | C11 | sing | 1.53Å | 1.24Å | |
C10 | C12 | sing | 1.53Å | 1.24Å | |
C10 | H101 | sing | 1.09Å | 1.10Å | |
C11 | C12 | sing | 1.53Å | 1.28Å | |
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 |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CL | C4 | C3 | 119.6° | 119.9° |
CL | C4 | C5 | 119.4° | 119.9° |
F1 | C13 | F2 | 106.7° | 109.5° |
F1 | C13 | F3 | 107.0° | 109.5° |
F1 | C13 | C7 | 111.9° | 109.5° |
F2 | C13 | F3 | 107.0° | 109.4° |
F2 | C13 | C7 | 111.7° | 109.5° |
F3 | C13 | C7 | 112.2° | 109.4° |
O1 | C14 | O2 | 119.6° | 119.7° |
O1 | C14 | N | 124.1° | 119.7° |
C7 | O2 | C14 | 123.6° | 117.3° |
O2 | C7 | C6 | 110.9° | 108.9° |
O2 | C7 | C8 | 107.8° | 109.5° |
O2 | C7 | C13 | 106.8° | 109.5° |
O2 | C14 | N | 116.3° | 120.6° |
C1 | N | C14 | 123.1° | 119.8° |
C1 | N | HN | 118.4° | 120.1° |
N | C1 | C2 | 121.8° | 120.9° |
N | C1 | C6 | 119.3° | 119.2° |
C14 | N | HN | 118.5° | 120.0° |
C2 | C1 | C6 | 118.8° | 119.9° |
C1 | C2 | C3 | 119.0° | 119.8° |
C1 | C2 | H2 | 120.5° | 120.1° |
C1 | C6 | C5 | 121.1° | 120.1° |
C1 | C6 | C7 | 117.4° | 119.1° |
C3 | C2 | H2 | 120.5° | 120.1° |
C2 | C3 | C4 | 120.9° | 120.1° |
C2 | C3 | H3 | 119.6° | 119.9° |
C4 | C3 | H3 | 119.6° | 119.9° |
C3 | C4 | C5 | 120.9° | 120.1° |
C4 | C5 | C6 | 119.1° | 119.9° |
C4 | C5 | H5 | 120.4° | 120.0° |
C6 | C5 | H5 | 120.5° | 120.1° |
C5 | C6 | C7 | 121.5° | 120.7° |
C6 | C7 | C8 | 112.4° | 109.6° |
C6 | C7 | C13 | 111.0° | 109.6° |
C8 | C7 | C13 | 107.6° | 109.7° |
C7 | C8 | C9 | 178.8° | 180.0° |
C8 | C9 | C10 | 179.3° | 179.9° |
C9 | C10 | C11 | 105.7° | 117.5° |
C9 | C10 | C12 | 105.6° | 117.5° |
C9 | C10 | H101 | 116.2° | 115.5° |
C11 | C10 | C12 | 62.5° | 60.0° |
C11 | C10 | H101 | 127.5° | 117.5° |
C10 | C11 | C12 | 58.8° | 60.0° |
C10 | C11 | H111 | 120.2° | 117.5° |
C10 | C11 | H112 | 120.2° | 117.5° |
C12 | C10 | H101 | 127.5° | 117.5° |
C10 | C12 | C11 | 58.8° | 60.0° |
C10 | C12 | H121 | 120.2° | 117.5° |
C10 | C12 | H122 | 120.2° | 117.5° |
C12 | C11 | H111 | 120.2° | 117.5° |
C12 | C11 | H112 | 120.2° | 117.5° |
C11 | C12 | H121 | 120.2° | 117.5° |
C11 | C12 | H122 | 120.2° | 117.5° |
H111 | C11 | H112 | 109.5° | 115.5° |
H121 | C12 | H122 | 109.5° | 115.6° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CL | C4 | C3 | C2 | 179.7° | 179.5° |
CL | C4 | C3 | C5 | 179.5° | 179.9° |
CL | C4 | C3 | H3 | 0.3° | 0.5° |
CL | C4 | C5 | C6 | 178.1° | 179.9° |
CL | C4 | C5 | H5 | 1.9° | 0.1° |
F1 | C13 | F2 | F3 | 114.2° | 120.0° |
F1 | C13 | F2 | C7 | 122.6° | 120.1° |
F1 | C13 | F3 | C7 | 123.1° | 120.0° |
F1 | C13 | C7 | O2 | 56.5° | 60.0° |
F1 | C13 | C7 | C6 | 177.5° | 179.5° |
F1 | C13 | C7 | C8 | 59.1° | 60.2° |
F2 | C13 | F3 | C7 | 122.9° | 119.9° |
F2 | C13 | C7 | O2 | 176.1° | 60.1° |
F2 | C13 | C7 | C6 | 62.9° | 59.4° |
F2 | C13 | C7 | C8 | 60.5° | 179.7° |
F3 | C13 | C7 | O2 | 63.8° | 180.0° |
F3 | C13 | C7 | C6 | 57.2° | 60.5° |
F3 | C13 | C7 | C8 | 179.4° | 59.8° |
O1 | C14 | O2 | C7 | 162.1° | 143.2° |
O1 | C14 | O2 | N | 179.8° | 180.0° |
O1 | C14 | N | C1 | 169.2° | 173.5° |
O1 | C14 | N | HN | 10.8° | 6.6° |
C7 | O2 | C14 | N | 17.8° | 36.8° |
O2 | C7 | C6 | C1 | 23.5° | 27.7° |
O2 | C7 | C6 | C5 | 155.3° | 153.1° |
O2 | C7 | C6 | C8 | 120.8° | 119.8° |
O2 | C7 | C6 | C13 | 118.6° | 119.8° |
O2 | C7 | C8 | C13 | 114.9° | 120.2° |
O2 | C7 | C8 | C9 | 67.2° | 4.8° |
O2 | C14 | N | C1 | 11.0° | 6.5° |
O2 | C14 | N | HN | 169.0° | 173.4° |
C14 | O2 | C7 | C6 | 34.0° | 45.1° |
C14 | O2 | C7 | C8 | 157.5° | 164.9° |
C14 | O2 | C7 | C13 | 87.1° | 74.8° |
C1 | N | C14 | HN | 180.0° | 180.0° |
N | C1 | C2 | C6 | 177.3° | 179.1° |
N | C1 | C2 | C3 | 179.3° | 179.5° |
N | C1 | C2 | H2 | 0.7° | 0.4° |
N | C1 | C6 | C5 | 179.0° | 179.2° |
N | C1 | C6 | C7 | 0.2° | 1.6° |
C14 | N | C1 | C2 | 163.3° | 169.9° |
C14 | N | C1 | C6 | 19.5° | 11.0° |
HN | N | C1 | C2 | 16.7° | 10.1° |
HN | N | C1 | C6 | 160.5° | 169.0° |
C1 | C2 | C3 | H2 | 180.0° | 180.0° |
C1 | C2 | C3 | C4 | 0.6° | 0.3° |
C1 | C2 | C3 | H3 | 179.4° | 179.7° |
C2 | C1 | C6 | C5 | 3.7° | 1.7° |
C2 | C1 | C6 | C7 | 177.5° | 177.5° |
C6 | C1 | C2 | C3 | 2.0° | 1.3° |
C6 | C1 | C2 | H2 | 178.0° | 178.7° |
C1 | C6 | C5 | C4 | 3.9° | 1.0° |
C1 | C6 | C5 | C7 | 178.7° | 179.2° |
C1 | C6 | C5 | H5 | 176.1° | 179.0° |
C1 | C6 | C7 | C8 | 144.3° | 147.5° |
C1 | C6 | C7 | C13 | 95.1° | 92.1° |
C2 | C3 | C4 | H3 | 180.0° | 180.0° |
C2 | C3 | C4 | C5 | 0.8° | 0.4° |
H2 | C2 | C3 | C4 | 179.4° | 179.7° |
H2 | C2 | C3 | H3 | 0.6° | 0.3° |
C3 | C4 | C5 | C6 | 2.4° | 0.1° |
C3 | C4 | C5 | H5 | 177.6° | 179.9° |
H3 | C3 | C4 | C5 | 179.2° | 179.6° |
C4 | C5 | C6 | H5 | 180.0° | 180.0° |
C4 | C5 | C6 | C7 | 177.4° | 178.2° |
C5 | C6 | C7 | C8 | 34.5° | 33.3° |
C5 | C6 | C7 | C13 | 86.1° | 87.1° |
H5 | C5 | C6 | C7 | 2.6° | 1.8° |
C6 | C7 | C8 | C13 | 122.5° | 120.3° |
C6 | C7 | C8 | C9 | 55.3° | 124.2° |
C7 | C8 | C9 | C10 | 17.5° | 136.4° |
C13 | C7 | C8 | C9 | 177.9° | 115.5° |
C8 | C9 | C10 | C11 | 50.6° | 38.9° |
C8 | C9 | C10 | C12 | 14.6° | 29.8° |
C8 | C9 | C10 | H101 | 161.9° | 175.5° |
C9 | C10 | C11 | C12 | 99.7° | 107.5° |
C9 | C10 | C11 | H101 | 142.6° | 145.0° |
C9 | C10 | C12 | H101 | 142.4° | 145.0° |
C9 | C10 | C11 | H111 | 151.2° | 145.0° |
C9 | C10 | C11 | H112 | 9.4° | 0.0° |
C9 | C10 | C12 | H121 | 9.3° | 0.0° |
C9 | C10 | C12 | H122 | 151.1° | 145.0° |
C11 | C10 | C12 | H101 | 117.8° | 107.5° |
C10 | C11 | C12 | H111 | 109.2° | 107.5° |
C10 | C11 | C12 | H112 | 109.1° | 107.5° |
C10 | C11 | H111 | H112 | 145.4° | 145.7° |
C11 | C10 | C12 | H121 | 109.1° | 107.5° |
C11 | C10 | C12 | H122 | 109.1° | 107.5° |
C10 | C12 | H121 | H122 | 145.4° | 145.7° |
H101 | C10 | C11 | H111 | 8.6° | 0.0° |
H101 | C10 | C11 | H112 | 133.2° | 145.0° |
H101 | C10 | C12 | H121 | 133.1° | 145.0° |
H101 | C10 | C12 | H122 | 8.6° | 0.0° |
C12 | C11 | H111 | H112 | 145.4° | 145.7° |
C11 | C12 | H121 | H122 | 145.4° | 145.7° |
H111 | C11 | C12 | H121 | 141.7° | 145.1° |
H111 | C11 | C12 | H122 | 0.0° | 0.0° |
H112 | C11 | C12 | H121 | 0.0° | 0.1° |
H112 | C11 | C12 | H122 | 141.7° | 145.0° |