Q4C
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C21 | C18 | sing | 1.51Å | 1.50Å | |
C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
C17 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
C25 | C24 | sing | 1.53Å | 1.53Å | |
C25 | N4 | sing | 1.47Å | 1.46Å | |
O3 | C24 | sing | 1.43Å | 1.43Å | |
O3 | C23 | sing | 1.43Å | 1.40Å | |
C18 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
N4 | C22 | sing | 1.47Å | 1.44Å | |
N4 | C16 | sing | 1.40Å | 1.43Å | |
C22 | C23 | sing | 1.53Å | 1.50Å | |
C16 | C15 | doub | 1.39Å | 1.37Å | Aromatic |
C14 | N2 | sing | 1.40Å | 1.36Å | |
C14 | N3 | doub | 1.32Å | 1.33Å | Aromatic |
C15 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
N2 | C13 | sing | 1.35Å | 1.32Å | |
C19 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
C19 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
C13 | O2 | doub | 1.22Å | 1.20Å | |
C13 | C12 | sing | 1.48Å | 1.50Å | |
C20 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
C12 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
C1 | F3 | sing | 1.35Å | 1.35Å | |
C1 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
C11 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
C2 | C3 | sing | 1.48Å | 1.49Å | |
C3 | N1 | sing | 1.35Å | 1.35Å | |
C3 | O1 | doub | 1.22Å | 1.23Å | |
N1 | C4 | sing | 1.47Å | 1.43Å | |
F1 | C7 | sing | 1.35Å | 1.34Å | |
C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
C7 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
F2 | C8 | sing | 1.35Å | 1.35Å | |
C8 | C9 | sing | 1.38Å | 1.36Å | Aromatic |
C5 | C4 | sing | 1.51Å | 1.51Å | |
C5 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
N1 | H1 | sing | 0.97Å | 1.00Å | |
C4 | H2 | sing | 1.09Å | 1.10Å | |
C4 | H3 | sing | 1.09Å | 1.10Å | |
C6 | H4 | sing | 1.08Å | 1.08Å | |
C10 | H5 | sing | 1.08Å | 1.08Å | |
C15 | H6 | sing | 1.08Å | 1.08Å | |
C17 | H7 | sing | 1.08Å | 1.08Å | |
C20 | H8 | sing | 1.08Å | 1.08Å | |
C21 | H9 | sing | 1.09Å | 1.10Å | |
C21 | H10 | sing | 1.09Å | 1.10Å | |
C21 | H11 | sing | 1.09Å | 1.10Å | |
C22 | H12 | sing | 1.09Å | 1.10Å | |
C22 | H13 | sing | 1.09Å | 1.10Å | |
C24 | H14 | sing | 1.09Å | 1.10Å | |
C24 | H15 | sing | 1.09Å | 1.10Å | |
C9 | H16 | sing | 1.08Å | 1.08Å | |
C11 | H17 | sing | 1.08Å | 1.08Å | |
N2 | H18 | sing | 0.97Å | 1.00Å | |
C23 | H20 | sing | 1.09Å | 1.10Å | |
C23 | H21 | sing | 1.09Å | 1.10Å | |
C25 | H22 | sing | 1.09Å | 1.10Å | |
C25 | H23 | sing | 1.09Å | 1.10Å | |
C19 | CL1 | sing | 1.74Å | 1.72Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C21 | C18 | C17 | 118.7° | 120.4° |
C21 | C18 | C14 | 120.6° | 120.4° |
C18 | C21 | H9 | 109.5° | 109.4° |
C18 | C21 | H10 | 109.5° | 109.4° |
C18 | C21 | H11 | 109.5° | 109.4° |
C18 | C17 | C16 | 120.7° | 118.4° |
C17 | C18 | C14 | 120.0° | 119.2° |
C18 | C17 | H7 | 119.7° | 120.8° |
C17 | C16 | N4 | 121.2° | 120.4° |
C17 | C16 | C15 | 116.5° | 119.2° |
C16 | C17 | H7 | 119.7° | 120.8° |
C24 | C25 | N4 | 113.9° | 109.3° |
C25 | C24 | O3 | 115.7° | 109.3° |
C25 | C24 | H14 | 107.9° | 109.5° |
C25 | C24 | H15 | 107.9° | 109.6° |
C24 | C25 | H22 | 108.4° | 109.5° |
C24 | C25 | H23 | 108.4° | 109.5° |
C25 | N4 | C22 | 119.9° | 110.7° |
C25 | N4 | C16 | 118.2° | 111.0° |
N4 | C25 | H22 | 108.3° | 109.5° |
N4 | C25 | H23 | 108.3° | 109.5° |
C24 | O3 | C23 | 108.7° | 113.7° |
O3 | C24 | H14 | 107.9° | 109.5° |
O3 | C24 | H15 | 107.9° | 109.5° |
O3 | C23 | C22 | 112.9° | 109.2° |
O3 | C23 | H20 | 108.6° | 109.6° |
O3 | C23 | H21 | 108.6° | 109.5° |
C18 | C14 | N2 | 122.7° | 119.7° |
C18 | C14 | N3 | 117.3° | 120.7° |
C22 | N4 | C16 | 121.9° | 111.0° |
N4 | C22 | C23 | 110.4° | 109.3° |
N4 | C22 | H12 | 109.3° | 109.5° |
N4 | C22 | H13 | 109.2° | 109.6° |
N4 | C16 | C15 | 122.3° | 120.4° |
C23 | C22 | H12 | 109.2° | 109.5° |
C23 | C22 | H13 | 109.2° | 109.5° |
C22 | C23 | H20 | 108.6° | 109.5° |
C22 | C23 | H21 | 108.6° | 109.5° |
C16 | C15 | N3 | 122.2° | 120.8° |
C16 | C15 | H6 | 118.9° | 119.6° |
N2 | C14 | N3 | 118.8° | 119.6° |
C14 | N2 | C13 | 121.3° | 120.0° |
C14 | N2 | H18 | 119.4° | 120.0° |
C14 | N3 | C15 | 122.8° | 121.7° |
N3 | C15 | H6 | 118.9° | 119.6° |
N2 | C13 | O2 | 129.4° | 119.9° |
N2 | C13 | C12 | 107.3° | 120.0° |
C13 | N2 | H18 | 119.3° | 119.9° |
C20 | C19 | C12 | 116.4° | 120.2° |
C19 | C20 | C1 | 122.3° | 120.2° |
C19 | C20 | H8 | 118.8° | 119.9° |
C20 | C19 | CL1 | 121.3° | 119.9° |
C19 | C12 | C13 | 120.5° | 120.0° |
C19 | C12 | C11 | 121.7° | 119.9° |
C12 | C19 | CL1 | 122.3° | 119.9° |
O2 | C13 | C12 | 123.1° | 120.0° |
C13 | C12 | C11 | 117.6° | 120.1° |
C20 | C1 | F3 | 121.1° | 119.9° |
C20 | C1 | C2 | 119.9° | 120.1° |
C1 | C20 | H8 | 118.8° | 119.9° |
C12 | C11 | C2 | 120.6° | 119.8° |
C12 | C11 | H17 | 119.7° | 120.1° |
F3 | C1 | C2 | 118.9° | 119.9° |
C1 | C2 | C11 | 119.0° | 119.8° |
C1 | C2 | C3 | 120.9° | 120.1° |
C11 | C2 | C3 | 120.1° | 120.1° |
C2 | C11 | H17 | 119.7° | 120.1° |
C2 | C3 | N1 | 121.2° | 120.0° |
C2 | C3 | O1 | 116.7° | 120.0° |
N1 | C3 | O1 | 122.0° | 120.0° |
C3 | N1 | C4 | 120.0° | 120.0° |
C3 | N1 | H1 | 120.0° | 120.1° |
N1 | C4 | C5 | 110.8° | 109.5° |
C4 | N1 | H1 | 120.0° | 119.9° |
N1 | C4 | H2 | 109.1° | 109.5° |
N1 | C4 | H3 | 109.1° | 109.4° |
F1 | C7 | C6 | 121.2° | 120.0° |
F1 | C7 | C8 | 117.1° | 120.0° |
C6 | C7 | C8 | 121.7° | 120.0° |
C7 | C6 | C5 | 119.3° | 119.9° |
C7 | C6 | H4 | 120.4° | 120.0° |
C7 | C8 | F2 | 120.4° | 120.1° |
C7 | C8 | C9 | 119.1° | 119.9° |
C6 | C5 | C4 | 123.1° | 119.9° |
C6 | C5 | C10 | 118.7° | 120.1° |
C5 | C6 | H4 | 120.4° | 120.0° |
F2 | C8 | C9 | 120.5° | 120.0° |
C8 | C9 | C10 | 120.1° | 120.0° |
C8 | C9 | H16 | 119.9° | 120.0° |
C4 | C5 | C10 | 118.2° | 120.0° |
C5 | C4 | H2 | 109.1° | 109.5° |
C5 | C4 | H3 | 109.1° | 109.5° |
C5 | C10 | C9 | 121.0° | 120.1° |
C5 | C10 | H5 | 119.5° | 120.0° |
C9 | C10 | H5 | 119.5° | 120.0° |
C10 | C9 | H16 | 119.9° | 120.0° |
H2 | C4 | H3 | 109.5° | 109.5° |
H9 | C21 | H10 | 109.4° | 109.5° |
H9 | C21 | H11 | 109.5° | 109.5° |
H10 | C21 | H11 | 109.4° | 109.5° |
H12 | C22 | H13 | 109.5° | 109.5° |
H14 | C24 | H15 | 109.5° | 109.4° |
H20 | C23 | H21 | 109.4° | 109.5° |
H22 | C25 | H23 | 109.5° | 109.6° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C21 | C18 | C17 | C14 | 170.8° | 179.9° |
C21 | C18 | C17 | C16 | 177.2° | 180.0° |
C21 | C18 | C14 | N2 | 16.1° | 0.1° |
C21 | C18 | C14 | N3 | 176.9° | 180.0° |
C21 | C18 | C17 | H7 | 2.8° | 0.0° |
C18 | C21 | H9 | H10 | 120.0° | 119.9° |
C18 | C21 | H9 | H11 | 120.0° | 120.0° |
C18 | C21 | H10 | H11 | 120.0° | 119.9° |
C18 | C17 | C16 | H7 | 180.0° | 180.0° |
C18 | C17 | C16 | N4 | 175.7° | 180.0° |
C18 | C17 | C16 | C15 | 1.6° | 0.0° |
C17 | C18 | C14 | N2 | 173.3° | 180.0° |
C17 | C18 | C14 | N3 | 6.3° | 0.1° |
C17 | C18 | C21 | H9 | 85.6° | 90.0° |
C17 | C18 | C21 | H10 | 154.5° | 150.0° |
C17 | C18 | C21 | H11 | 34.5° | 30.0° |
C17 | C16 | N4 | C25 | 30.2° | 56.4° |
C16 | C17 | C18 | C14 | 6.4° | 0.0° |
C17 | C16 | N4 | C22 | 149.3° | 180.0° |
C17 | C16 | N4 | C15 | 177.2° | 180.0° |
C17 | C16 | C15 | N3 | 3.3° | 0.0° |
C17 | C16 | C15 | H6 | 176.8° | 180.0° |
C24 | C25 | N4 | H22 | 120.7° | 119.9° |
C24 | C25 | N4 | H23 | 120.7° | 119.9° |
C25 | C24 | O3 | H14 | 120.9° | 120.0° |
C25 | C24 | O3 | H15 | 120.9° | 120.0° |
C25 | C24 | O3 | C23 | 52.9° | 58.7° |
C24 | C25 | N4 | C22 | 24.5° | 58.6° |
C24 | C25 | N4 | C16 | 155.9° | 177.6° |
C25 | C24 | H14 | H15 | 117.2° | 120.1° |
C24 | C25 | H22 | H23 | 118.0° | 120.1° |
N4 | C25 | C24 | O3 | 32.8° | 56.9° |
C25 | N4 | C22 | C16 | 179.6° | 123.7° |
C25 | N4 | C22 | C23 | 34.8° | 58.6° |
C25 | N4 | C16 | C15 | 146.9° | 123.6° |
C25 | N4 | C22 | H12 | 155.0° | 178.6° |
C25 | N4 | C22 | H13 | 85.3° | 61.4° |
N4 | C25 | C24 | H14 | 153.7° | 63.1° |
N4 | C25 | C24 | H15 | 88.1° | 176.8° |
N4 | C25 | H22 | H23 | 118.0° | 120.2° |
C24 | O3 | C23 | C22 | 65.2° | 58.7° |
O3 | C24 | H14 | H15 | 117.1° | 120.1° |
C24 | O3 | C23 | H20 | 174.3° | 61.2° |
C24 | O3 | C23 | H21 | 55.3° | 178.6° |
O3 | C24 | C25 | H22 | 153.4° | 176.8° |
O3 | C24 | C25 | H23 | 87.8° | 63.1° |
O3 | C23 | C22 | N4 | 56.0° | 56.9° |
O3 | C23 | C22 | H20 | 120.5° | 120.0° |
O3 | C23 | C22 | H21 | 120.5° | 119.9° |
O3 | C23 | C22 | H12 | 176.1° | 176.8° |
O3 | C23 | C22 | H13 | 64.1° | 63.1° |
C23 | O3 | C24 | H14 | 173.8° | 61.2° |
C23 | O3 | C24 | H15 | 68.0° | 178.7° |
O3 | C23 | H20 | H21 | 118.4° | 120.2° |
C18 | C14 | N2 | N3 | 166.9° | 179.9° |
C18 | C14 | N3 | C15 | 1.5° | 0.1° |
C18 | C14 | N2 | C13 | 73.2° | 180.0° |
C14 | C18 | C17 | H7 | 173.6° | 179.9° |
C14 | C18 | C21 | H9 | 85.2° | 90.0° |
C14 | C18 | C21 | H10 | 34.8° | 30.0° |
C14 | C18 | C21 | H11 | 154.8° | 149.9° |
C18 | C14 | N2 | H18 | 106.8° | 0.0° |
N4 | C22 | C23 | H12 | 120.2° | 119.9° |
N4 | C22 | C23 | H13 | 120.1° | 120.0° |
C22 | N4 | C16 | C15 | 33.5° | 0.0° |
N4 | C22 | H12 | H13 | 119.6° | 120.2° |
N4 | C22 | C23 | H20 | 176.5° | 63.1° |
N4 | C22 | C23 | H21 | 64.6° | 176.8° |
C22 | N4 | C25 | H22 | 145.2° | 178.5° |
C22 | N4 | C25 | H23 | 96.2° | 61.3° |
C16 | N4 | C22 | C23 | 145.6° | 177.6° |
N4 | C16 | C15 | N3 | 179.5° | 180.0° |
N4 | C16 | C15 | H6 | 0.5° | 0.0° |
N4 | C16 | C17 | H7 | 4.3° | 0.0° |
C16 | N4 | C22 | H12 | 25.5° | 57.7° |
C16 | N4 | C22 | H13 | 94.3° | 62.4° |
C16 | N4 | C25 | H22 | 35.3° | 57.7° |
C16 | N4 | C25 | H23 | 83.4° | 62.5° |
C23 | C22 | H12 | H13 | 119.6° | 120.1° |
C22 | C23 | H20 | H21 | 118.4° | 120.1° |
C16 | C15 | N3 | C14 | 3.4° | 0.1° |
C16 | C15 | N3 | H6 | 180.0° | 180.0° |
C15 | C16 | C17 | H7 | 178.4° | 180.0° |
N2 | C14 | N3 | C15 | 169.1° | 180.0° |
C14 | N2 | C13 | H18 | 180.0° | 180.0° |
C14 | N2 | C13 | O2 | 9.8° | 0.1° |
C14 | N2 | C13 | C12 | 164.8° | 180.0° |
N3 | C14 | N2 | C13 | 93.7° | 0.0° |
C14 | N3 | C15 | H6 | 176.6° | 180.0° |
N3 | C14 | N2 | H18 | 86.3° | 180.0° |
N2 | C13 | C12 | C19 | 72.8° | 179.7° |
N2 | C13 | O2 | C12 | 173.8° | 179.9° |
N2 | C13 | C12 | C11 | 102.1° | 0.0° |
C20 | C19 | C12 | CL1 | 178.5° | 179.4° |
C20 | C19 | C12 | C13 | 175.5° | 179.7° |
C19 | C20 | C1 | H8 | 180.0° | 179.7° |
C20 | C19 | C12 | C11 | 0.8° | 0.6° |
C19 | C20 | C1 | F3 | 178.8° | 179.7° |
C19 | C20 | C1 | C2 | 3.0° | 0.3° |
C19 | C12 | C13 | O2 | 112.2° | 0.2° |
C19 | C12 | C13 | C11 | 174.9° | 179.7° |
C12 | C19 | C20 | C1 | 1.8° | 0.6° |
C19 | C12 | C11 | C2 | 2.2° | 0.2° |
C12 | C19 | C20 | H8 | 178.2° | 179.7° |
C19 | C12 | C11 | H17 | 177.8° | 179.7° |
O2 | C13 | C12 | C11 | 72.9° | 180.0° |
O2 | C13 | N2 | H18 | 170.2° | 180.0° |
C13 | C12 | C11 | C2 | 177.0° | 180.0° |
C13 | C12 | C11 | H17 | 3.0° | 0.0° |
C12 | C13 | N2 | H18 | 15.2° | 0.0° |
C13 | C12 | C19 | CL1 | 6.0° | 0.2° |
C20 | C1 | F3 | C2 | 178.2° | 180.0° |
C20 | C1 | C2 | C11 | 1.6° | 0.0° |
C20 | C1 | C2 | C3 | 179.5° | 180.0° |
C1 | C20 | C19 | CL1 | 176.8° | 179.9° |
C12 | C11 | C2 | C1 | 1.0° | 0.1° |
C12 | C11 | C2 | H17 | 180.0° | 179.9° |
C12 | C11 | C2 | C3 | 178.0° | 180.0° |
C11 | C12 | C19 | CL1 | 179.4° | 180.0° |
F3 | C1 | C2 | C11 | 179.8° | 180.0° |
F3 | C1 | C2 | C3 | 1.2° | 0.0° |
F3 | C1 | C20 | H8 | 1.2° | 0.0° |
C1 | C2 | C11 | C3 | 179.0° | 180.0° |
C1 | C2 | C3 | N1 | 35.2° | 180.0° |
C1 | C2 | C3 | O1 | 141.4° | 0.0° |
C2 | C1 | C20 | H8 | 177.0° | 180.0° |
C1 | C2 | C11 | H17 | 179.0° | 180.0° |
C11 | C2 | C3 | N1 | 145.8° | 0.0° |
C11 | C2 | C3 | O1 | 37.6° | 179.9° |
C2 | C3 | N1 | O1 | 176.4° | 179.9° |
C2 | C3 | N1 | C4 | 178.4° | 180.0° |
C2 | C3 | N1 | H1 | 1.7° | 0.2° |
C3 | C2 | C11 | H17 | 2.0° | 0.0° |
C3 | N1 | C4 | H1 | 180.0° | 179.7° |
C3 | N1 | C4 | C5 | 105.0° | 179.7° |
C3 | N1 | C4 | H2 | 15.2° | 59.7° |
C3 | N1 | C4 | H3 | 134.8° | 60.3° |
O1 | C3 | N1 | C4 | 5.3° | 0.0° |
O1 | C3 | N1 | H1 | 174.7° | 179.7° |
N1 | C4 | C5 | C6 | 54.3° | 89.7° |
N1 | C4 | C5 | H2 | 120.2° | 120.0° |
N1 | C4 | C5 | H3 | 120.2° | 119.9° |
N1 | C4 | C5 | C10 | 126.3° | 90.1° |
N1 | C4 | H2 | H3 | 119.4° | 120.0° |
F1 | C7 | C6 | C8 | 176.8° | 179.9° |
F1 | C7 | C6 | C5 | 179.9° | 179.9° |
F1 | C7 | C8 | F2 | 0.6° | 0.1° |
F1 | C7 | C8 | C9 | 179.1° | 179.9° |
F1 | C7 | C6 | H4 | 0.0° | 0.0° |
C7 | C6 | C5 | H4 | 180.0° | 179.9° |
C6 | C7 | C8 | F2 | 177.5° | 180.0° |
C6 | C7 | C8 | C9 | 2.1° | 0.0° |
C7 | C6 | C5 | C4 | 178.5° | 180.0° |
C7 | C6 | C5 | C10 | 2.0° | 0.2° |
C8 | C7 | C6 | C5 | 3.3° | 0.0° |
C7 | C8 | F2 | C9 | 179.6° | 180.0° |
C7 | C8 | C9 | C10 | 0.2° | 0.3° |
C8 | C7 | C6 | H4 | 176.8° | 179.9° |
C7 | C8 | C9 | H16 | 179.9° | 179.9° |
C6 | C5 | C4 | C10 | 179.4° | 179.8° |
C6 | C5 | C10 | C9 | 0.2° | 0.5° |
C6 | C5 | C4 | H2 | 65.9° | 150.3° |
C6 | C5 | C4 | H3 | 174.5° | 30.2° |
C6 | C5 | C10 | H5 | 179.8° | 179.7° |
F2 | C8 | C9 | C10 | 179.8° | 179.7° |
F2 | C8 | C9 | H16 | 0.2° | 0.1° |
C8 | C9 | C10 | C5 | 1.3° | 0.5° |
C8 | C9 | C10 | H16 | 180.0° | 179.7° |
C8 | C9 | C10 | H5 | 178.7° | 179.7° |
C4 | C5 | C10 | C9 | 179.3° | 179.8° |
C5 | C4 | N1 | H1 | 75.0° | 0.0° |
C5 | C4 | H2 | H3 | 119.4° | 120.0° |
C4 | C5 | C6 | H4 | 1.5° | 0.1° |
C4 | C5 | C10 | H5 | 0.7° | 0.1° |
C5 | C10 | C9 | H5 | 180.0° | 179.8° |
C10 | C5 | C4 | H2 | 113.5° | 30.0° |
C10 | C5 | C4 | H3 | 6.1° | 150.0° |
C10 | C5 | C6 | H4 | 178.0° | 179.8° |
C5 | C10 | C9 | H16 | 178.7° | 179.8° |
H1 | N1 | C4 | H2 | 164.8° | 120.0° |
H1 | N1 | C4 | H3 | 45.2° | 120.0° |
H5 | C10 | C9 | H16 | 1.3° | 0.0° |
H8 | C20 | C19 | CL1 | 3.2° | 0.3° |
H9 | C21 | H10 | H11 | 120.0° | 120.1° |
H12 | C22 | C23 | H20 | 63.4° | 56.8° |
H12 | C22 | C23 | H21 | 55.6° | 63.3° |
H13 | C22 | C23 | H20 | 56.4° | 176.9° |
H13 | C22 | C23 | H21 | 175.3° | 56.8° |
H14 | C24 | C25 | H22 | 85.7° | 56.8° |
H14 | C24 | C25 | H23 | 33.1° | 176.9° |
H15 | C24 | C25 | H22 | 32.5° | 63.3° |
H15 | C24 | C25 | H23 | 151.2° | 56.9° |