3Z6
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C23 | F2 | sing | 1.40Å | 1.33Å | |
C23 | F1 | sing | 1.40Å | 1.32Å | |
F3 | C23 | sing | 1.40Å | 1.33Å | |
C9 | C23 | sing | 1.51Å | 1.54Å | |
C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
C8 | H1 | sing | 1.08Å | 1.08Å | |
C10 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
C10 | H2 | sing | 1.08Å | 1.08Å | |
C11 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
F4 | C11 | sing | 1.35Å | 1.35Å | |
C12 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
C12 | H3 | sing | 1.08Å | 1.08Å | |
C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
C22 | C7 | sing | 1.51Å | 1.52Å | |
C22 | H4 | sing | 1.09Å | 1.10Å | |
C22 | H5 | sing | 1.09Å | 1.10Å | |
C21 | C22 | sing | 1.51Å | 1.54Å | |
O1 | C21 | doub | 1.21Å | 1.24Å | |
N4 | C15 | sing | 1.46Å | 1.47Å | |
N4 | C21 | sing | 1.35Å | 1.34Å | |
C15 | H6 | sing | 1.09Å | 1.10Å | |
C16 | C15 | sing | 1.54Å | 1.52Å | |
C16 | H7 | sing | 1.09Å | 1.10Å | |
C13 | C14 | sing | 1.39Å | 1.41Å | Aromatic |
C13 | C16 | sing | 1.51Å | 1.52Å | |
C20 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
C20 | H8 | sing | 1.08Å | 1.08Å | |
C14 | N4 | sing | 1.40Å | 1.34Å | |
C19 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
C19 | H9 | sing | 1.08Å | 1.08Å | |
C18 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
C18 | H10 | sing | 1.08Å | 1.08Å | |
C17 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
C17 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
C5 | C17 | sing | 1.48Å | 1.40Å | |
C1 | C5 | sing | 1.47Å | 1.40Å | Aromatic |
C6 | C5 | doub | 1.36Å | 1.34Å | Aromatic |
C6 | H11 | sing | 1.08Å | 1.08Å | |
N3 | C6 | sing | 1.37Å | 1.33Å | Aromatic |
C25 | N3 | sing | 1.46Å | 1.48Å | |
C25 | H12 | sing | 1.09Å | 1.10Å | |
C25 | H13 | sing | 1.09Å | 1.10Å | |
C25 | H14 | sing | 1.09Å | 1.10Å | |
C2 | N3 | sing | 1.37Å | 1.32Å | Aromatic |
C2 | C1 | doub | 1.41Å | 1.40Å | Aromatic |
N1 | C2 | sing | 1.33Å | 1.34Å | Aromatic |
C3 | N1 | doub | 1.31Å | 1.34Å | Aromatic |
C3 | N2 | sing | 1.32Å | 1.36Å | Aromatic |
C24 | C3 | sing | 1.51Å | 1.53Å | |
C24 | H15 | sing | 1.09Å | 1.10Å | |
C24 | H16 | sing | 1.09Å | 1.10Å | |
C24 | H17 | sing | 1.09Å | 1.10Å | |
N2 | C4 | doub | 1.33Å | 1.35Å | Aromatic |
C4 | C1 | sing | 1.40Å | 1.39Å | Aromatic |
C4 | N5 | sing | 1.38Å | 1.33Å | |
N5 | H18 | sing | 0.97Å | 1.00Å | |
N5 | H19 | sing | 0.97Å | 1.00Å | |
C15 | H20 | sing | 1.09Å | 1.10Å | |
C16 | H21 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
F2 | C23 | F1 | 106.0° | 109.5° |
F2 | C23 | F3 | 112.2° | 109.4° |
F2 | C23 | C9 | 109.7° | 109.5° |
F1 | C23 | F3 | 107.8° | 109.5° |
F1 | C23 | C9 | 111.5° | 109.5° |
F3 | C23 | C9 | 109.6° | 109.4° |
C23 | C9 | C8 | 119.1° | 120.0° |
C23 | C9 | C10 | 121.4° | 119.9° |
C9 | C8 | H1 | 120.1° | 120.0° |
C8 | C9 | C10 | 119.5° | 120.1° |
C9 | C8 | C7 | 119.8° | 120.0° |
H1 | C8 | C7 | 120.1° | 120.0° |
C9 | C10 | H2 | 119.9° | 120.0° |
C9 | C10 | C11 | 120.3° | 119.9° |
H2 | C10 | C11 | 119.8° | 120.0° |
C10 | C11 | F4 | 122.0° | 120.0° |
C10 | C11 | C12 | 119.9° | 120.0° |
F4 | C11 | C12 | 118.1° | 120.0° |
C7 | C12 | C11 | 119.7° | 120.0° |
C7 | C12 | H3 | 120.1° | 120.0° |
C12 | C7 | C8 | 120.8° | 120.0° |
C12 | C7 | C22 | 119.7° | 119.9° |
C11 | C12 | H3 | 120.1° | 120.1° |
C8 | C7 | C22 | 119.5° | 120.0° |
C7 | C22 | H4 | 108.5° | 109.4° |
C7 | C22 | H5 | 108.5° | 109.5° |
C7 | C22 | C21 | 113.3° | 109.5° |
H4 | C22 | H5 | 109.5° | 109.5° |
H4 | C22 | C21 | 108.5° | 109.4° |
H5 | C22 | C21 | 108.5° | 109.5° |
C22 | C21 | O1 | 119.3° | 120.0° |
C22 | C21 | N4 | 118.9° | 120.0° |
O1 | C21 | N4 | 121.8° | 120.0° |
C15 | N4 | C21 | 119.9° | 125.0° |
N4 | C15 | H6 | 110.7° | 110.3° |
N4 | C15 | C16 | 104.7° | 105.2° |
C15 | N4 | C14 | 112.5° | 110.1° |
N4 | C15 | H20 | 110.6° | 110.3° |
C21 | N4 | C14 | 126.2° | 124.9° |
H6 | C15 | C16 | 110.6° | 110.3° |
H6 | C15 | H20 | 109.5° | 110.3° |
C15 | C16 | H7 | 111.0° | 110.4° |
C15 | C16 | C13 | 103.3° | 104.6° |
C16 | C15 | H20 | 110.6° | 110.3° |
C15 | C16 | H21 | 111.0° | 110.4° |
H7 | C16 | C13 | 111.0° | 110.5° |
H7 | C16 | H21 | 109.4° | 110.4° |
C14 | C13 | C16 | 108.9° | 108.6° |
C14 | C13 | C20 | 121.5° | 120.6° |
C13 | C14 | N4 | 109.9° | 111.6° |
C13 | C14 | C19 | 118.0° | 119.2° |
C16 | C13 | C20 | 129.6° | 130.8° |
C13 | C16 | H21 | 111.0° | 110.5° |
C13 | C20 | H8 | 119.8° | 120.0° |
C13 | C20 | C17 | 120.4° | 120.0° |
H8 | C20 | C17 | 119.8° | 120.0° |
N4 | C14 | C19 | 132.0° | 129.2° |
C14 | C19 | H9 | 119.8° | 119.7° |
C14 | C19 | C18 | 120.4° | 120.5° |
H9 | C19 | C18 | 119.8° | 119.8° |
C19 | C18 | H10 | 119.2° | 119.9° |
C19 | C18 | C17 | 121.6° | 120.1° |
H10 | C18 | C17 | 119.2° | 119.9° |
C18 | C17 | C20 | 118.1° | 119.5° |
C18 | C17 | C5 | 120.5° | 120.3° |
C20 | C17 | C5 | 121.0° | 120.2° |
C17 | C5 | C1 | 131.9° | 126.7° |
C17 | C5 | C6 | 121.3° | 126.8° |
C1 | C5 | C6 | 106.6° | 106.5° |
C5 | C1 | C2 | 106.2° | 106.2° |
C5 | C1 | C4 | 136.4° | 135.1° |
C5 | C6 | H11 | 125.2° | 125.2° |
C5 | C6 | N3 | 109.6° | 109.6° |
H11 | C6 | N3 | 125.2° | 125.2° |
C6 | N3 | C25 | 125.2° | 124.9° |
C6 | N3 | C2 | 110.4° | 110.3° |
N3 | C25 | H12 | 109.5° | 109.5° |
N3 | C25 | H13 | 109.5° | 109.5° |
N3 | C25 | H14 | 109.5° | 109.5° |
C25 | N3 | C2 | 124.4° | 124.8° |
H12 | C25 | H13 | 109.4° | 109.5° |
H12 | C25 | H14 | 109.5° | 109.4° |
H13 | C25 | H14 | 109.5° | 109.5° |
N3 | C2 | C1 | 107.1° | 107.4° |
N3 | C2 | N1 | 131.2° | 134.1° |
C1 | C2 | N1 | 121.7° | 118.5° |
C2 | C1 | C4 | 117.3° | 118.8° |
C2 | N1 | C3 | 119.8° | 120.8° |
N1 | C3 | N2 | 120.3° | 122.7° |
N1 | C3 | C24 | 118.1° | 118.7° |
N2 | C3 | C24 | 121.5° | 118.7° |
C3 | N2 | C4 | 121.8° | 121.0° |
C3 | C24 | H15 | 109.5° | 109.4° |
C3 | C24 | H16 | 109.5° | 109.5° |
C3 | C24 | H17 | 109.5° | 109.5° |
H15 | C24 | H16 | 109.5° | 109.5° |
H15 | C24 | H17 | 109.5° | 109.5° |
H16 | C24 | H17 | 109.4° | 109.4° |
N2 | C4 | C1 | 119.1° | 118.3° |
N2 | C4 | N5 | 120.5° | 120.8° |
C1 | C4 | N5 | 120.3° | 120.8° |
C4 | N5 | H18 | 109.5° | 120.0° |
C4 | N5 | H19 | 109.5° | 120.0° |
H18 | N5 | H19 | 109.4° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
F2 | C23 | F1 | F3 | 120.3° | 120.0° |
F2 | C23 | F1 | C9 | 119.3° | 120.0° |
F2 | C23 | F3 | C9 | 122.1° | 120.0° |
F2 | C23 | C9 | C8 | 160.1° | 90.0° |
F2 | C23 | C9 | C10 | 19.5° | 90.3° |
F1 | C23 | F3 | C9 | 121.6° | 120.0° |
F1 | C23 | C9 | C8 | 43.0° | 150.0° |
F1 | C23 | C9 | C10 | 136.6° | 29.7° |
F3 | C23 | C9 | C8 | 76.3° | 30.0° |
F3 | C23 | C9 | C10 | 104.1° | 149.8° |
C23 | C9 | C8 | C10 | 179.6° | 179.7° |
C23 | C9 | C8 | H1 | 0.2° | 0.1° |
C23 | C9 | C10 | H2 | 0.6° | 0.0° |
C23 | C9 | C10 | C11 | 179.4° | 179.9° |
C23 | C9 | C8 | C7 | 179.8° | 180.0° |
C9 | C8 | H1 | C7 | 180.0° | 179.9° |
C8 | C9 | C10 | H2 | 179.8° | 179.7° |
C8 | C9 | C10 | C11 | 0.2° | 0.2° |
C9 | C8 | C7 | C12 | 1.0° | 0.1° |
C9 | C8 | C7 | C22 | 179.9° | 179.7° |
H1 | C8 | C9 | C10 | 179.8° | 179.9° |
H1 | C8 | C7 | C12 | 179.0° | 179.9° |
H1 | C8 | C7 | C22 | 0.1° | 0.2° |
C9 | C10 | H2 | C11 | 180.0° | 179.9° |
C9 | C10 | C11 | F4 | 179.3° | 180.0° |
C9 | C10 | C11 | C12 | 0.1° | 0.0° |
C10 | C9 | C8 | C7 | 0.2° | 0.3° |
H2 | C10 | C11 | F4 | 0.7° | 0.0° |
H2 | C10 | C11 | C12 | 179.9° | 180.0° |
C10 | C11 | F4 | C12 | 179.3° | 180.0° |
C10 | C11 | C12 | C7 | 0.9° | 0.2° |
C10 | C11 | C12 | H3 | 179.1° | 180.0° |
F4 | C11 | C12 | C7 | 179.9° | 179.8° |
F4 | C11 | C12 | H3 | 0.1° | 0.0° |
C7 | C12 | C11 | H3 | 180.0° | 179.8° |
C12 | C7 | C8 | C22 | 179.0° | 179.8° |
C12 | C7 | C22 | H4 | 56.3° | 150.0° |
C12 | C7 | C22 | H5 | 175.2° | 30.0° |
C12 | C7 | C22 | C21 | 64.2° | 90.1° |
C11 | C12 | C7 | C8 | 1.3° | 0.2° |
C11 | C12 | C7 | C22 | 179.7° | 180.0° |
H3 | C12 | C7 | C8 | 178.7° | 180.0° |
H3 | C12 | C7 | C22 | 0.3° | 0.3° |
C8 | C7 | C22 | H4 | 122.6° | 30.2° |
C8 | C7 | C22 | H5 | 3.8° | 150.2° |
C8 | C7 | C22 | C21 | 116.8° | 89.7° |
C7 | C22 | H4 | H5 | 118.2° | 120.0° |
C7 | C22 | H4 | C21 | 123.5° | 120.0° |
C7 | C22 | H5 | C21 | 123.5° | 120.0° |
C7 | C22 | C21 | O1 | 86.4° | 0.1° |
C7 | C22 | C21 | N4 | 93.1° | 180.0° |
H4 | C22 | H5 | C21 | 118.3° | 120.0° |
H4 | C22 | C21 | O1 | 34.1° | 120.0° |
H4 | C22 | C21 | N4 | 146.4° | 60.1° |
H5 | C22 | C21 | O1 | 153.0° | 119.9° |
H5 | C22 | C21 | N4 | 27.5° | 60.0° |
C22 | C21 | O1 | N4 | 179.5° | 179.9° |
C22 | C21 | N4 | C15 | 4.3° | 179.9° |
C22 | C21 | N4 | C14 | 169.8° | 0.3° |
O1 | C21 | N4 | C15 | 176.2° | 0.0° |
O1 | C21 | N4 | C14 | 10.8° | 179.8° |
C15 | N4 | C21 | C14 | 165.4° | 179.7° |
N4 | C15 | H6 | C16 | 115.6° | 115.8° |
N4 | C15 | H6 | H20 | 122.2° | 122.1° |
N4 | C15 | C16 | H20 | 119.2° | 118.9° |
N4 | C15 | C16 | H7 | 127.0° | 118.8° |
C15 | N4 | C14 | C13 | 2.2° | 0.4° |
N4 | C15 | C16 | C13 | 8.0° | 0.0° |
C15 | N4 | C14 | C19 | 173.2° | 179.9° |
N4 | C15 | C16 | H21 | 111.0° | 118.9° |
C21 | N4 | C15 | H6 | 54.8° | 61.0° |
C21 | N4 | C15 | C16 | 174.0° | 180.0° |
C21 | N4 | C14 | C13 | 168.6° | 179.8° |
C21 | N4 | C14 | C19 | 6.8° | 0.3° |
C21 | N4 | C15 | H20 | 66.7° | 61.0° |
H6 | C15 | C16 | H20 | 121.5° | 122.1° |
H6 | C15 | C16 | H7 | 7.8° | 0.1° |
H6 | C15 | C16 | C13 | 111.3° | 118.9° |
H6 | C15 | N4 | C14 | 112.5° | 119.2° |
H6 | C15 | C16 | H21 | 129.7° | 122.1° |
C15 | C16 | H7 | C13 | 114.3° | 115.2° |
C15 | C16 | H7 | H21 | 122.9° | 122.3° |
C15 | C16 | C13 | C14 | 7.2° | 0.2° |
C15 | C16 | C13 | H21 | 119.0° | 118.8° |
C15 | C16 | C13 | C20 | 173.6° | 179.8° |
C16 | C15 | N4 | C14 | 6.7° | 0.2° |
H7 | C16 | C13 | C14 | 126.2° | 119.0° |
H7 | C16 | C13 | H21 | 121.9° | 122.5° |
H7 | C16 | C13 | C20 | 54.6° | 61.5° |
H7 | C16 | C15 | H20 | 113.8° | 122.2° |
C14 | C13 | C16 | C20 | 179.2° | 179.5° |
C14 | C13 | C20 | H8 | 179.2° | 180.0° |
C13 | C14 | N4 | C19 | 175.3° | 179.6° |
C13 | C14 | C19 | H9 | 178.9° | 179.9° |
C13 | C14 | C19 | C18 | 1.1° | 0.0° |
C14 | C13 | C20 | C17 | 0.8° | 0.0° |
C14 | C13 | C16 | H21 | 111.9° | 118.6° |
C16 | C13 | C20 | H8 | 1.7° | 0.5° |
C16 | C13 | C14 | N4 | 3.4° | 0.4° |
C16 | C13 | C14 | C19 | 179.5° | 180.0° |
C16 | C13 | C20 | C17 | 178.4° | 179.4° |
C13 | C16 | C15 | H20 | 127.2° | 119.0° |
C13 | C20 | H8 | C17 | 180.0° | 180.0° |
C20 | C13 | C14 | N4 | 177.3° | 180.0° |
C20 | C13 | C14 | C19 | 1.2° | 0.4° |
C13 | C20 | C17 | C18 | 2.9° | 0.9° |
C13 | C20 | C17 | C5 | 175.9° | 179.6° |
C20 | C13 | C16 | H21 | 67.4° | 61.0° |
H8 | C20 | C17 | C18 | 177.1° | 179.1° |
H8 | C20 | C17 | C5 | 4.1° | 0.5° |
N4 | C14 | C19 | H9 | 3.9° | 0.6° |
N4 | C14 | C19 | C18 | 176.1° | 179.5° |
C14 | N4 | C15 | H20 | 125.9° | 118.7° |
C14 | C19 | H9 | C18 | 180.0° | 179.9° |
C14 | C19 | C18 | H10 | 178.9° | 180.0° |
C14 | C19 | C18 | C17 | 1.1° | 0.9° |
H9 | C19 | C18 | H10 | 1.1° | 0.0° |
H9 | C19 | C18 | C17 | 178.9° | 179.0° |
C19 | C18 | H10 | C17 | 180.0° | 179.1° |
C19 | C18 | C17 | C20 | 3.1° | 1.4° |
C19 | C18 | C17 | C5 | 176.1° | 180.0° |
H10 | C18 | C17 | C20 | 176.9° | 179.6° |
H10 | C18 | C17 | C5 | 3.9° | 1.0° |
C18 | C17 | C20 | C5 | 173.0° | 178.6° |
C18 | C17 | C5 | C1 | 55.4° | 50.0° |
C18 | C17 | C5 | C6 | 118.5° | 129.7° |
C20 | C17 | C5 | C1 | 131.8° | 131.4° |
C20 | C17 | C5 | C6 | 54.3° | 48.9° |
C17 | C5 | C1 | C6 | 174.6° | 179.7° |
C17 | C5 | C6 | H11 | 2.9° | 0.0° |
C17 | C5 | C6 | N3 | 177.1° | 180.0° |
C17 | C5 | C1 | C2 | 176.5° | 180.0° |
C17 | C5 | C1 | C4 | 5.2° | 0.0° |
C1 | C5 | C6 | H11 | 178.2° | 179.8° |
C1 | C5 | C6 | N3 | 1.8° | 0.2° |
C5 | C1 | C2 | N3 | 1.3° | 0.1° |
C5 | C1 | C2 | C4 | 178.7° | 179.9° |
C5 | C1 | C2 | N1 | 178.8° | 179.9° |
C5 | C1 | C4 | N2 | 178.6° | 179.7° |
C5 | C1 | C4 | N5 | 1.7° | 0.2° |
C5 | C6 | H11 | N3 | 180.0° | 180.0° |
C5 | C6 | N3 | C25 | 178.8° | 180.0° |
C5 | C6 | N3 | C2 | 1.0° | 0.1° |
C6 | C5 | C1 | C2 | 1.9° | 0.2° |
C6 | C5 | C1 | C4 | 179.8° | 179.7° |
H11 | C6 | N3 | C25 | 1.2° | 0.1° |
H11 | C6 | N3 | C2 | 179.0° | 179.8° |
C6 | N3 | C25 | C2 | 179.8° | 179.9° |
C6 | N3 | C25 | H12 | 180.0° | 90.0° |
C6 | N3 | C25 | H13 | 60.0° | 150.0° |
C6 | N3 | C25 | H14 | 60.0° | 30.0° |
C6 | N3 | C2 | C1 | 0.2° | 0.0° |
C6 | N3 | C2 | N1 | 180.0° | 180.0° |
N3 | C25 | H12 | H13 | 120.0° | 120.0° |
N3 | C25 | H12 | H14 | 120.0° | 120.0° |
N3 | C25 | H13 | H14 | 120.0° | 120.0° |
C25 | N3 | C2 | C1 | 180.0° | 179.9° |
C25 | N3 | C2 | N1 | 0.1° | 0.1° |
H12 | C25 | H13 | H14 | 120.0° | 119.9° |
H12 | C25 | N3 | C2 | 0.2° | 90.2° |
H13 | C25 | N3 | C2 | 120.2° | 29.8° |
H14 | C25 | N3 | C2 | 119.8° | 149.8° |
N3 | C2 | C1 | N1 | 179.9° | 180.0° |
N3 | C2 | N1 | C3 | 179.6° | 180.0° |
N3 | C2 | C1 | C4 | 180.0° | 179.8° |
C1 | C2 | N1 | C3 | 0.2° | 0.1° |
C2 | C1 | C4 | N2 | 0.4° | 0.4° |
C2 | C1 | C4 | N5 | 179.9° | 179.9° |
C2 | N1 | C3 | N2 | 0.3° | 0.1° |
C2 | N1 | C3 | C24 | 179.9° | 180.0° |
N1 | C2 | C1 | C4 | 0.1° | 0.2° |
N1 | C3 | N2 | C24 | 179.8° | 180.0° |
N1 | C3 | C24 | H15 | 0.0° | 90.1° |
N1 | C3 | C24 | H16 | 120.0° | 149.9° |
N1 | C3 | C24 | H17 | 120.0° | 30.0° |
N1 | C3 | N2 | C4 | 0.0° | 0.2° |
N2 | C3 | C24 | H15 | 179.8° | 90.0° |
N2 | C3 | C24 | H16 | 59.8° | 30.0° |
N2 | C3 | C24 | H17 | 60.2° | 150.0° |
C3 | N2 | C4 | C1 | 0.4° | 0.4° |
C3 | N2 | C4 | N5 | 179.9° | 179.9° |
C3 | C24 | H15 | H16 | 120.0° | 120.0° |
C3 | C24 | H15 | H17 | 120.0° | 120.0° |
C3 | C24 | H16 | H17 | 120.0° | 120.0° |
C24 | C3 | N2 | C4 | 179.8° | 179.8° |
H15 | C24 | H16 | H17 | 120.0° | 120.1° |
N2 | C4 | C1 | N5 | 179.7° | 179.5° |
N2 | C4 | N5 | H18 | 0.0° | 0.1° |
N2 | C4 | N5 | H19 | 120.0° | 180.0° |
C1 | C4 | N5 | H18 | 179.7° | 179.6° |
C1 | C4 | N5 | H19 | 60.3° | 0.5° |
C4 | N5 | H18 | H19 | 120.0° | 180.0° |
H20 | C15 | C16 | H21 | 8.2° | 0.0° |