EQF
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O2 | C6 | doub | 1.21Å | 1.21Å | |
F1 | C12 | sing | 1.40Å | 1.35Å | |
F3 | C12 | sing | 1.40Å | 1.33Å | |
C3 | C2 | doub | 1.39Å | 1.41Å | Aromatic |
C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
C12 | C2 | sing | 1.51Å | 1.51Å | |
C12 | F2 | sing | 1.40Å | 1.30Å | |
C2 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
C6 | N3 | sing | 1.34Å | 1.32Å | |
C6 | C7 | sing | 1.51Å | 1.50Å | |
C10 | C7 | sing | 1.53Å | 1.53Å | |
C5 | N1 | sing | 1.32Å | 1.35Å | Aromatic |
C5 | N2 | sing | 1.39Å | 1.35Å | |
C1 | N1 | doub | 1.32Å | 1.34Å | Aromatic |
C1 | CL | sing | 1.74Å | 1.80Å | |
N2 | N3 | sing | 1.40Å | 1.42Å | |
N3 | C9 | sing | 1.34Å | 1.33Å | |
C7 | C8 | sing | 1.54Å | 1.55Å | |
C9 | C8 | sing | 1.51Å | 1.51Å | |
C9 | O1 | doub | 1.21Å | 1.22Å | |
C8 | C11 | sing | 1.53Å | 1.54Å | |
C3 | H1 | sing | 1.08Å | 1.08Å | |
C4 | H2 | sing | 1.08Å | 1.08Å | |
N2 | H3 | sing | 0.97Å | 1.00Å | |
C8 | H4 | sing | 1.09Å | 1.10Å | |
C11 | H5 | sing | 1.09Å | 1.10Å | |
C11 | H6 | sing | 1.09Å | 1.10Å | |
C11 | H7 | sing | 1.09Å | 1.10Å | |
C7 | H8 | sing | 1.09Å | 1.10Å | |
C10 | H9 | sing | 1.09Å | 1.10Å | |
C10 | H10 | sing | 1.09Å | 1.10Å | |
C10 | H11 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O2 | C6 | N3 | 124.7° | 125.4° |
O2 | C6 | C7 | 124.2° | 125.4° |
F1 | C12 | F3 | 114.3° | 109.5° |
F1 | C12 | C2 | 115.0° | 109.5° |
F1 | C12 | F2 | 106.4° | 109.5° |
F3 | C12 | C2 | 110.2° | 109.5° |
F3 | C12 | F2 | 106.0° | 109.5° |
C2 | C3 | C4 | 119.1° | 118.5° |
C3 | C2 | C12 | 121.0° | 120.3° |
C3 | C2 | C1 | 120.5° | 119.3° |
C2 | C3 | H1 | 120.4° | 120.8° |
C3 | C4 | C5 | 118.1° | 119.1° |
C4 | C3 | H1 | 120.5° | 120.7° |
C3 | C4 | H2 | 120.9° | 120.5° |
C2 | C12 | F2 | 104.0° | 109.5° |
C12 | C2 | C1 | 118.6° | 120.3° |
C2 | C1 | N1 | 118.8° | 120.8° |
C2 | C1 | CL | 124.0° | 119.6° |
C4 | C5 | N1 | 121.6° | 120.6° |
C4 | C5 | N2 | 122.1° | 119.7° |
C5 | C4 | H2 | 120.9° | 120.4° |
N3 | C6 | C7 | 111.1° | 109.2° |
C6 | N3 | N2 | 122.9° | 122.7° |
C6 | N3 | C9 | 113.0° | 114.5° |
C6 | C7 | C10 | 111.8° | 110.6° |
C6 | C7 | C8 | 102.6° | 103.5° |
C6 | C7 | H8 | 108.3° | 110.8° |
C10 | C7 | C8 | 118.0° | 110.6° |
C10 | C7 | H8 | 107.9° | 110.6° |
C7 | C10 | H9 | 109.5° | 109.5° |
C7 | C10 | H10 | 109.5° | 109.5° |
C7 | C10 | H11 | 109.5° | 109.5° |
N1 | C5 | N2 | 116.3° | 119.7° |
C5 | N1 | C1 | 122.0° | 121.6° |
C5 | N2 | N3 | 116.7° | 120.0° |
C5 | N2 | H3 | 107.6° | 120.0° |
N1 | C1 | CL | 117.2° | 119.6° |
N2 | N3 | C9 | 124.2° | 122.8° |
N3 | N2 | H3 | 107.6° | 120.0° |
N3 | C9 | C8 | 110.6° | 109.2° |
N3 | C9 | O1 | 125.5° | 125.4° |
C7 | C8 | C9 | 102.5° | 103.6° |
C7 | C8 | C11 | 117.8° | 110.6° |
C7 | C8 | H4 | 108.9° | 110.7° |
C8 | C7 | H8 | 107.7° | 110.6° |
C8 | C9 | O1 | 123.9° | 125.3° |
C9 | C8 | C11 | 109.0° | 110.6° |
C9 | C8 | H4 | 109.3° | 110.6° |
C11 | C8 | H4 | 109.0° | 110.6° |
C8 | C11 | H5 | 109.5° | 109.5° |
C8 | C11 | H6 | 109.5° | 109.5° |
C8 | C11 | H7 | 109.4° | 109.4° |
H5 | C11 | H6 | 109.5° | 109.5° |
H5 | C11 | H7 | 109.5° | 109.5° |
H6 | C11 | H7 | 109.5° | 109.4° |
H9 | C10 | H10 | 109.5° | 109.5° |
H9 | C10 | H11 | 109.5° | 109.5° |
H10 | C10 | H11 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O2 | C6 | N3 | C7 | 179.9° | 179.9° |
O2 | C6 | C7 | C10 | 48.3° | 61.2° |
O2 | C6 | N3 | N2 | 1.8° | 0.0° |
O2 | C6 | N3 | C9 | 177.5° | 179.7° |
O2 | C6 | C7 | C8 | 175.7° | 179.8° |
O2 | C6 | C7 | H8 | 70.6° | 61.7° |
F1 | C12 | F3 | C2 | 131.3° | 120.0° |
F1 | C12 | F3 | F2 | 116.8° | 120.0° |
F1 | C12 | C2 | C3 | 135.4° | 120.2° |
F1 | C12 | C2 | F2 | 115.8° | 120.0° |
F1 | C12 | C2 | C1 | 46.6° | 60.0° |
F3 | C12 | C2 | C3 | 4.4° | 0.2° |
F3 | C12 | C2 | F2 | 113.2° | 120.0° |
F3 | C12 | C2 | C1 | 177.6° | 180.0° |
C2 | C3 | C4 | H1 | 180.0° | 179.8° |
C3 | C2 | C12 | C1 | 178.0° | 179.8° |
C3 | C2 | C12 | F2 | 108.8° | 119.8° |
C2 | C3 | C4 | C5 | 0.5° | 0.1° |
C3 | C2 | C1 | N1 | 1.1° | 0.2° |
C3 | C2 | C1 | CL | 179.2° | 179.8° |
C2 | C3 | C4 | H2 | 179.6° | 179.9° |
C4 | C3 | C2 | C12 | 179.4° | 180.0° |
C4 | C3 | C2 | C1 | 1.4° | 0.2° |
C3 | C4 | C5 | H2 | 180.0° | 179.9° |
C3 | C4 | C5 | N1 | 0.9° | 0.4° |
C3 | C4 | C5 | N2 | 179.4° | 180.0° |
C12 | C2 | C1 | N1 | 179.1° | 180.0° |
C12 | C2 | C1 | CL | 2.8° | 0.0° |
C12 | C2 | C3 | H1 | 0.6° | 0.1° |
F2 | C12 | C2 | C1 | 69.2° | 60.0° |
C2 | C1 | N1 | C5 | 0.3° | 0.1° |
C2 | C1 | N1 | CL | 178.2° | 180.0° |
C1 | C2 | C3 | H1 | 178.5° | 179.6° |
C4 | C5 | N1 | N2 | 178.6° | 179.6° |
C4 | C5 | N1 | C1 | 1.3° | 0.4° |
C4 | C5 | N2 | N3 | 169.8° | 179.9° |
C5 | C4 | C3 | H1 | 179.5° | 179.9° |
C4 | C5 | N2 | H3 | 69.1° | 0.0° |
N3 | C6 | C7 | C10 | 131.9° | 118.9° |
C6 | N3 | N2 | C5 | 106.0° | 75.3° |
C6 | N3 | N2 | C9 | 179.2° | 179.7° |
N3 | C6 | C7 | C8 | 4.4° | 0.4° |
C6 | N3 | C9 | C8 | 0.5° | 0.3° |
C6 | N3 | C9 | O1 | 179.3° | 179.7° |
C6 | N3 | N2 | H3 | 15.1° | 104.7° |
N3 | C6 | C7 | H8 | 109.3° | 118.2° |
C6 | C7 | C10 | C8 | 118.7° | 114.1° |
C6 | C7 | C10 | H8 | 119.0° | 123.0° |
C7 | C6 | N3 | N2 | 178.1° | 179.9° |
C7 | C6 | N3 | C9 | 2.6° | 0.4° |
C6 | C7 | C8 | H8 | 114.2° | 118.7° |
C6 | C7 | C8 | C9 | 4.3° | 0.2° |
C6 | C7 | C8 | C11 | 115.3° | 118.3° |
C6 | C7 | C8 | H4 | 120.1° | 118.8° |
C6 | C7 | C10 | H9 | 180.0° | 54.2° |
C6 | C7 | C10 | H10 | 60.0° | 65.9° |
C6 | C7 | C10 | H11 | 60.0° | 174.1° |
C10 | C7 | C8 | H8 | 122.4° | 122.8° |
C10 | C7 | C8 | C9 | 127.7° | 118.7° |
C10 | C7 | C8 | C11 | 8.1° | 0.2° |
C10 | C7 | C8 | H4 | 116.5° | 122.7° |
C7 | C10 | H9 | H10 | 120.0° | 120.0° |
C7 | C10 | H9 | H11 | 120.0° | 120.0° |
C7 | C10 | H10 | H11 | 120.0° | 120.0° |
C5 | N1 | C1 | CL | 177.9° | 179.9° |
N1 | C5 | N2 | N3 | 8.8° | 0.3° |
N1 | C5 | C4 | H2 | 179.1° | 179.6° |
N1 | C5 | N2 | H3 | 112.3° | 179.6° |
N2 | C5 | N1 | C1 | 179.9° | 180.0° |
C5 | N2 | N3 | H3 | 121.0° | 180.0° |
C5 | N2 | N3 | C9 | 73.3° | 105.0° |
N2 | C5 | C4 | H2 | 0.6° | 0.0° |
N2 | N3 | C9 | C8 | 178.8° | 180.0° |
N2 | N3 | C9 | O1 | 1.4° | 0.0° |
N3 | C9 | C8 | C7 | 3.3° | 0.0° |
N3 | C9 | C8 | O1 | 179.9° | 180.0° |
N3 | C9 | C8 | C11 | 122.3° | 118.5° |
C9 | N3 | N2 | H3 | 165.7° | 75.0° |
N3 | C9 | C8 | H4 | 118.7° | 118.7° |
C7 | C8 | C9 | C11 | 125.6° | 118.5° |
C7 | C8 | C9 | H4 | 115.4° | 118.7° |
C7 | C8 | C9 | O1 | 176.6° | 180.0° |
C7 | C8 | C11 | H4 | 124.6° | 123.0° |
C7 | C8 | C11 | H5 | 180.0° | 55.6° |
C7 | C8 | C11 | H6 | 60.0° | 64.4° |
C7 | C8 | C11 | H7 | 60.0° | 175.7° |
C8 | C7 | C10 | H9 | 61.3° | 59.9° |
C8 | C7 | C10 | H10 | 58.7° | 180.0° |
C8 | C7 | C10 | H11 | 178.7° | 60.0° |
C9 | C8 | C11 | H4 | 119.3° | 122.9° |
C9 | C8 | C11 | H5 | 63.8° | 58.6° |
C9 | C8 | C11 | H6 | 56.2° | 178.6° |
C9 | C8 | C11 | H7 | 176.1° | 61.5° |
C9 | C8 | C7 | H8 | 109.9° | 118.5° |
O1 | C9 | C8 | C11 | 57.8° | 61.5° |
O1 | C9 | C8 | H4 | 61.2° | 61.4° |
C8 | C11 | H5 | H6 | 120.0° | 120.0° |
C8 | C11 | H5 | H7 | 120.0° | 120.0° |
C8 | C11 | H6 | H7 | 120.0° | 119.9° |
C11 | C8 | C7 | H8 | 130.5° | 123.0° |
H1 | C3 | C4 | H2 | 0.4° | 0.1° |
H4 | C8 | C11 | H5 | 55.4° | 178.6° |
H4 | C8 | C11 | H6 | 175.4° | 58.6° |
H4 | C8 | C11 | H7 | 64.6° | 61.4° |
H4 | C8 | C7 | H8 | 5.9° | 0.1° |
H5 | C11 | H6 | H7 | 120.0° | 120.0° |
H8 | C7 | C10 | H9 | 61.0° | 177.2° |
H8 | C7 | C10 | H10 | 179.0° | 57.2° |
H8 | C7 | C10 | H11 | 59.0° | 62.8° |
H9 | C10 | H10 | H11 | 120.0° | 120.0° |