FEU
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N08 | C03 | sing | 1.38Å | 1.40Å | |
C24 | O23 | sing | 1.43Å | 1.42Å | |
O23 | C18 | sing | 1.36Å | 1.43Å | |
C03 | N04 | doub | 1.32Å | 1.33Å | Aromatic |
C03 | N02 | sing | 1.33Å | 1.34Å | Aromatic |
N04 | C05 | sing | 1.33Å | 1.38Å | Aromatic |
C18 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
C18 | C13 | sing | 1.39Å | 1.43Å | Aromatic |
C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
F21 | C19 | sing | 1.40Å | 1.32Å | |
C12 | C13 | sing | 1.51Å | 1.56Å | |
C12 | N09 | sing | 1.47Å | 1.46Å | |
C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
F20 | C19 | sing | 1.40Å | 1.32Å | |
N02 | C01 | doub | 1.32Å | 1.34Å | Aromatic |
C16 | C19 | sing | 1.51Å | 1.52Å | |
C16 | C15 | doub | 1.38Å | 1.42Å | Aromatic |
C05 | N09 | sing | 1.36Å | 1.36Å | Aromatic |
C05 | C06 | doub | 1.41Å | 1.42Å | Aromatic |
C19 | F22 | sing | 1.40Å | 1.33Å | |
N09 | N10 | sing | 1.40Å | 1.32Å | Aromatic |
C14 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
C01 | C06 | sing | 1.40Å | 1.43Å | Aromatic |
C01 | CL7 | sing | 1.74Å | 1.72Å | |
C06 | C11 | sing | 1.46Å | 1.45Å | Aromatic |
N10 | C11 | doub | 1.30Å | 1.33Å | Aromatic |
C15 | H1 | sing | 1.08Å | 1.08Å | |
C17 | H2 | sing | 1.08Å | 1.08Å | |
C24 | H3 | sing | 1.09Å | 1.10Å | |
C24 | H4 | sing | 1.09Å | 1.10Å | |
C24 | H5 | sing | 1.09Å | 1.10Å | |
N08 | H6 | sing | 0.97Å | 1.00Å | |
N08 | H7 | sing | 0.97Å | 1.00Å | |
C11 | H8 | sing | 1.08Å | 1.08Å | |
C12 | H9 | sing | 1.09Å | 1.10Å | |
C12 | H10 | sing | 1.09Å | 1.10Å | |
C14 | H11 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N08 | C03 | N04 | 120.5° | 118.8° |
N08 | C03 | N02 | 118.5° | 118.7° |
C03 | N08 | H6 | 109.5° | 120.0° |
C03 | N08 | H7 | 109.4° | 120.0° |
C24 | O23 | C18 | 118.9° | 117.0° |
O23 | C24 | H3 | 109.5° | 109.5° |
O23 | C24 | H4 | 109.4° | 109.5° |
O23 | C24 | H5 | 109.5° | 109.5° |
O23 | C18 | C17 | 122.1° | 120.1° |
O23 | C18 | C13 | 117.6° | 120.0° |
N04 | C03 | N02 | 121.0° | 122.5° |
C03 | N04 | C05 | 120.6° | 120.5° |
C03 | N02 | C01 | 122.7° | 121.1° |
N04 | C05 | N09 | 134.6° | 134.6° |
N04 | C05 | C06 | 119.8° | 118.7° |
C17 | C18 | C13 | 120.3° | 119.8° |
C18 | C17 | C16 | 119.7° | 120.0° |
C18 | C17 | H2 | 120.2° | 120.0° |
C18 | C13 | C12 | 119.5° | 120.0° |
C18 | C13 | C14 | 119.7° | 120.0° |
C17 | C16 | C19 | 119.8° | 120.0° |
C17 | C16 | C15 | 120.3° | 120.1° |
C16 | C17 | H2 | 120.1° | 120.0° |
F21 | C19 | F20 | 109.4° | 109.5° |
F21 | C19 | C16 | 110.0° | 109.5° |
F21 | C19 | F22 | 108.7° | 109.5° |
C13 | C12 | N09 | 102.9° | 109.5° |
C12 | C13 | C14 | 120.7° | 120.0° |
C13 | C12 | H9 | 111.1° | 109.4° |
C13 | C12 | H10 | 111.1° | 109.5° |
C12 | N09 | C05 | 125.6° | 125.4° |
C12 | N09 | N10 | 123.1° | 125.4° |
N09 | C12 | H9 | 111.1° | 109.5° |
N09 | C12 | H10 | 111.1° | 109.5° |
C13 | C14 | C15 | 119.8° | 120.0° |
C13 | C14 | H11 | 120.1° | 120.0° |
F20 | C19 | C16 | 111.4° | 109.5° |
F20 | C19 | F22 | 109.4° | 109.5° |
N02 | C01 | C06 | 118.8° | 118.6° |
N02 | C01 | CL7 | 121.6° | 120.7° |
C19 | C16 | C15 | 119.9° | 119.9° |
C16 | C19 | F22 | 107.9° | 109.5° |
C16 | C15 | C14 | 120.1° | 120.1° |
C16 | C15 | H1 | 120.0° | 120.0° |
N09 | C05 | C06 | 105.6° | 106.7° |
C05 | N09 | N10 | 111.2° | 109.3° |
C05 | C06 | C01 | 117.0° | 118.7° |
C05 | C06 | C11 | 106.0° | 106.4° |
N09 | N10 | C11 | 111.4° | 110.1° |
C14 | C15 | H1 | 119.9° | 119.9° |
C15 | C14 | H11 | 120.1° | 120.0° |
C06 | C01 | CL7 | 119.5° | 120.7° |
C01 | C06 | C11 | 136.9° | 135.0° |
C06 | C11 | N10 | 105.7° | 107.6° |
C06 | C11 | H8 | 127.2° | 126.2° |
N10 | C11 | H8 | 127.1° | 126.2° |
H3 | C24 | H4 | 109.5° | 109.5° |
H3 | C24 | H5 | 109.4° | 109.4° |
H4 | C24 | H5 | 109.5° | 109.5° |
H6 | N08 | H7 | 109.5° | 120.0° |
H9 | C12 | H10 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N08 | C03 | N04 | N02 | 179.5° | 179.9° |
N08 | C03 | N04 | C05 | 179.6° | 180.0° |
N08 | C03 | N02 | C01 | 179.1° | 180.0° |
C03 | N08 | H6 | H7 | 120.0° | 180.0° |
C24 | O23 | C18 | C17 | 4.1° | 0.0° |
C24 | O23 | C18 | C13 | 175.1° | 180.0° |
O23 | C24 | H3 | H4 | 120.0° | 120.0° |
O23 | C24 | H3 | H5 | 120.0° | 120.0° |
O23 | C24 | H4 | H5 | 120.0° | 120.0° |
O23 | C18 | C17 | C13 | 179.2° | 180.0° |
O23 | C18 | C17 | C16 | 179.9° | 179.5° |
O23 | C18 | C13 | C12 | 1.8° | 0.2° |
O23 | C18 | C13 | C14 | 179.6° | 180.0° |
O23 | C18 | C17 | H2 | 0.1° | 0.3° |
C18 | O23 | C24 | H3 | 180.0° | 60.0° |
C18 | O23 | C24 | H4 | 60.0° | 180.0° |
C18 | O23 | C24 | H5 | 60.0° | 60.0° |
N04 | C03 | N02 | C01 | 1.4° | 0.1° |
C03 | N04 | C05 | N09 | 179.5° | 180.0° |
C03 | N04 | C05 | C06 | 0.7° | 0.1° |
N04 | C03 | N08 | H6 | 0.0° | 0.0° |
N04 | C03 | N08 | H7 | 120.0° | 180.0° |
N02 | C03 | N04 | C05 | 0.8° | 0.1° |
C03 | N02 | C01 | C06 | 1.7° | 0.1° |
C03 | N02 | C01 | CL7 | 179.6° | 179.7° |
N02 | C03 | N08 | H6 | 179.6° | 179.9° |
N02 | C03 | N08 | H7 | 60.5° | 0.1° |
N04 | C05 | N09 | C12 | 1.9° | 0.1° |
N04 | C05 | N09 | C06 | 179.9° | 179.9° |
N04 | C05 | N09 | N10 | 179.9° | 180.0° |
N04 | C05 | C06 | C01 | 1.0° | 0.1° |
N04 | C05 | C06 | C11 | 179.5° | 179.8° |
C18 | C17 | C16 | H2 | 180.0° | 179.2° |
C17 | C18 | C13 | C12 | 179.0° | 179.7° |
C17 | C18 | C13 | C14 | 1.2° | 0.0° |
C18 | C17 | C16 | C19 | 178.9° | 179.2° |
C18 | C17 | C16 | C15 | 0.1° | 0.8° |
C13 | C18 | C17 | C16 | 0.7° | 0.5° |
C18 | C13 | C12 | C14 | 177.8° | 179.8° |
C18 | C13 | C12 | N09 | 73.7° | 84.8° |
C18 | C13 | C14 | C15 | 1.0° | 0.2° |
C13 | C18 | C17 | H2 | 179.3° | 179.8° |
C18 | C13 | C12 | H9 | 45.2° | 155.3° |
C18 | C13 | C12 | H10 | 167.4° | 35.3° |
C18 | C13 | C14 | H11 | 179.0° | 179.8° |
C17 | C16 | C19 | F21 | 2.9° | 30.0° |
C17 | C16 | C19 | F20 | 124.4° | 150.0° |
C17 | C16 | C19 | C15 | 179.0° | 180.0° |
C17 | C16 | C19 | F22 | 115.5° | 90.0° |
C17 | C16 | C15 | C14 | 0.0° | 0.5° |
C17 | C16 | C15 | H1 | 180.0° | 179.5° |
F21 | C19 | F20 | C16 | 121.8° | 120.0° |
F21 | C19 | F20 | F22 | 119.0° | 120.0° |
F21 | C19 | C16 | F22 | 118.4° | 120.0° |
F21 | C19 | C16 | C15 | 178.1° | 150.0° |
C13 | C12 | N09 | H9 | 118.9° | 120.0° |
C13 | C12 | N09 | H10 | 119.0° | 120.0° |
C13 | C12 | N09 | C05 | 113.5° | 89.9° |
C13 | C12 | N09 | N10 | 64.2° | 90.0° |
C12 | C13 | C14 | C15 | 178.8° | 180.0° |
C13 | C12 | H9 | H10 | 123.1° | 120.0° |
C12 | C13 | C14 | H11 | 1.2° | 0.0° |
N09 | C12 | C13 | C14 | 104.1° | 95.0° |
C12 | N09 | C05 | N10 | 178.0° | 179.9° |
C12 | N09 | C05 | C06 | 177.9° | 180.0° |
C12 | N09 | N10 | C11 | 178.6° | 179.8° |
N09 | C12 | H9 | H10 | 123.1° | 120.0° |
C13 | C14 | C15 | C16 | 0.5° | 0.0° |
C13 | C14 | C15 | H11 | 180.0° | 180.0° |
C13 | C14 | C15 | H1 | 179.5° | 180.0° |
C14 | C13 | C12 | H9 | 136.9° | 24.9° |
C14 | C13 | C12 | H10 | 14.8° | 145.0° |
F20 | C19 | C16 | F22 | 120.1° | 120.0° |
F20 | C19 | C16 | C15 | 56.6° | 30.0° |
N02 | C01 | C06 | C05 | 1.5° | 0.1° |
N02 | C01 | C06 | CL7 | 178.7° | 179.7° |
N02 | C01 | C06 | C11 | 179.4° | 179.7° |
C19 | C16 | C15 | C14 | 179.0° | 179.5° |
C19 | C16 | C15 | H1 | 1.0° | 0.5° |
C19 | C16 | C17 | H2 | 1.1° | 0.0° |
C15 | C16 | C19 | F22 | 63.6° | 90.0° |
C16 | C15 | C14 | H1 | 180.0° | 180.0° |
C15 | C16 | C17 | H2 | 179.9° | 180.0° |
C16 | C15 | C14 | H11 | 179.6° | 180.0° |
N09 | C05 | C06 | C01 | 179.1° | 180.0° |
N09 | C05 | C06 | C11 | 0.6° | 0.3° |
C05 | N09 | N10 | C11 | 0.5° | 0.1° |
C05 | N09 | C12 | H9 | 5.4° | 30.0° |
C05 | N09 | C12 | H10 | 127.5° | 150.0° |
C06 | C05 | N09 | N10 | 0.1° | 0.1° |
C05 | C06 | C01 | C11 | 177.9° | 179.7° |
C05 | C06 | C01 | CL7 | 179.8° | 179.7° |
C05 | C06 | C11 | N10 | 0.9° | 0.4° |
C05 | C06 | C11 | H8 | 179.1° | 179.7° |
N09 | N10 | C11 | C06 | 0.9° | 0.3° |
N09 | N10 | C11 | H8 | 179.1° | 179.7° |
N10 | N09 | C12 | H9 | 176.8° | 150.0° |
N10 | N09 | C12 | H10 | 54.7° | 30.0° |
C01 | C06 | C11 | N10 | 178.9° | 179.9° |
C01 | C06 | C11 | H8 | 1.0° | 0.0° |
CL7 | C01 | C06 | C11 | 1.9° | 0.0° |
C06 | C11 | N10 | H8 | 180.0° | 180.0° |
H1 | C15 | C14 | H11 | 0.5° | 0.0° |
H3 | C24 | H4 | H5 | 120.0° | 120.0° |