F6D
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
C2 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
C6 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
C6 | C7 | sing | 1.51Å | 1.53Å | |
C8 | C7 | sing | 1.53Å | 1.54Å | |
C8 | N1 | sing | 1.47Å | 1.45Å | |
C1 | O | sing | 1.36Å | 1.37Å | |
C7 | N | sing | 1.47Å | 1.47Å | |
N1 | C9 | sing | 1.38Å | 1.35Å | |
O | C | sing | 1.43Å | 1.43Å | |
C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
C9 | N7 | sing | 1.36Å | 1.37Å | Aromatic |
N5 | C17 | trip | 1.14Å | 1.12Å | |
C10 | C11 | sing | 1.39Å | 1.42Å | Aromatic |
N6 | N7 | sing | 1.40Å | 1.37Å | Aromatic |
N6 | C14 | doub | 1.32Å | 1.32Å | Aromatic |
C17 | C16 | sing | 1.47Å | 1.46Å | |
N7 | C13 | sing | 1.37Å | 1.38Å | Aromatic |
C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
C15 | C16 | sing | 1.53Å | 1.54Å | |
C15 | C18 | sing | 1.51Å | 1.52Å | |
C15 | N4 | sing | 1.47Å | 1.46Å | |
C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
C14 | N4 | sing | 1.39Å | 1.38Å | |
C14 | N3 | sing | 1.33Å | 1.36Å | Aromatic |
C11 | C12 | sing | 1.51Å | 1.50Å | |
C11 | N2 | doub | 1.32Å | 1.33Å | Aromatic |
C18 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
C13 | N2 | sing | 1.34Å | 1.35Å | Aromatic |
C13 | N3 | doub | 1.33Å | 1.33Å | Aromatic |
C21 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
C23 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
C22 | CL | sing | 1.74Å | 1.74Å | |
C2 | H1 | sing | 1.08Å | 1.08Å | |
C3 | H2 | sing | 1.08Å | 1.08Å | |
C12 | H3 | sing | 1.09Å | 1.10Å | |
C12 | H4 | sing | 1.09Å | 1.10Å | |
C12 | H5 | sing | 1.09Å | 1.10Å | |
C15 | H6 | sing | 1.09Å | 1.10Å | |
C16 | H7 | sing | 1.09Å | 1.10Å | |
C16 | H8 | sing | 1.09Å | 1.10Å | |
C19 | H9 | sing | 1.08Å | 1.08Å | |
C20 | H10 | sing | 1.08Å | 1.08Å | |
C21 | H11 | sing | 1.08Å | 1.08Å | |
C23 | H12 | sing | 1.08Å | 1.08Å | |
N4 | H13 | sing | 0.97Å | 1.00Å | |
C10 | H14 | sing | 1.08Å | 1.08Å | |
N1 | H15 | sing | 0.97Å | 1.00Å | |
C8 | H16 | sing | 1.09Å | 1.10Å | |
C8 | H17 | sing | 1.09Å | 1.10Å | |
C7 | H18 | sing | 1.09Å | 1.10Å | |
N | H19 | sing | 1.01Å | 1.00Å | |
N | H20 | sing | 1.01Å | 1.00Å | |
C | H22 | sing | 1.09Å | 1.10Å | |
C | H23 | sing | 1.09Å | 1.10Å | |
C | H24 | sing | 1.09Å | 1.10Å | |
C5 | H25 | sing | 1.08Å | 1.08Å | |
C4 | H26 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C3 | C4 | C5 | 120.0° | 120.1° |
C4 | C3 | C2 | 120.3° | 120.0° |
C4 | C3 | H2 | 119.9° | 120.0° |
C3 | C4 | H26 | 120.0° | 119.9° |
C4 | C5 | C6 | 121.0° | 120.0° |
C4 | C5 | H25 | 119.5° | 120.0° |
C5 | C4 | H26 | 120.0° | 119.9° |
C3 | C2 | C1 | 119.4° | 119.9° |
C3 | C2 | H1 | 120.3° | 120.1° |
C2 | C3 | H2 | 119.9° | 120.0° |
C5 | C6 | C1 | 118.4° | 120.0° |
C5 | C6 | C7 | 121.6° | 120.0° |
C6 | C5 | H25 | 119.5° | 120.0° |
C2 | C1 | C6 | 121.0° | 119.9° |
C2 | C1 | O | 123.8° | 120.0° |
C1 | C2 | H1 | 120.3° | 120.0° |
C1 | C6 | C7 | 120.0° | 120.0° |
C6 | C1 | O | 115.2° | 120.1° |
C6 | C7 | C8 | 105.0° | 109.4° |
C6 | C7 | N | 111.9° | 109.5° |
C6 | C7 | H18 | 110.2° | 109.5° |
C7 | C8 | N1 | 113.6° | 109.4° |
C8 | C7 | N | 108.3° | 109.5° |
C7 | C8 | H16 | 108.4° | 109.5° |
C7 | C8 | H17 | 108.4° | 109.5° |
C8 | C7 | H18 | 110.1° | 109.5° |
C8 | N1 | C9 | 120.9° | 120.0° |
C8 | N1 | H15 | 106.6° | 120.0° |
N1 | C8 | H16 | 108.4° | 109.5° |
N1 | C8 | H17 | 108.4° | 109.4° |
C1 | O | C | 117.5° | 117.0° |
N | C7 | H18 | 111.1° | 109.4° |
C7 | N | H19 | 109.5° | 111.0° |
C7 | N | H20 | 109.5° | 110.9° |
N1 | C9 | C10 | 129.9° | 120.6° |
N1 | C9 | N7 | 115.4° | 120.6° |
C9 | N1 | H15 | 106.5° | 120.0° |
O | C | H22 | 109.5° | 109.5° |
O | C | H23 | 109.4° | 109.4° |
O | C | H24 | 109.4° | 109.5° |
C10 | C9 | N7 | 114.7° | 118.8° |
C9 | C10 | C11 | 120.5° | 119.0° |
C9 | C10 | H14 | 119.8° | 120.5° |
C9 | N7 | N6 | 126.6° | 133.2° |
C9 | N7 | C13 | 122.9° | 120.2° |
N5 | C17 | C16 | 178.0° | 180.0° |
C10 | C11 | C12 | 120.3° | 119.8° |
C10 | C11 | N2 | 123.0° | 120.4° |
C11 | C10 | H14 | 119.7° | 120.5° |
N7 | N6 | C14 | 100.9° | 107.0° |
N6 | N7 | C13 | 110.5° | 106.6° |
N6 | C14 | N4 | 124.0° | 125.3° |
N6 | C14 | N3 | 116.9° | 109.5° |
C17 | C16 | C15 | 113.8° | 109.5° |
C17 | C16 | H7 | 108.4° | 109.5° |
C17 | C16 | H8 | 108.4° | 109.5° |
N7 | C13 | N2 | 122.7° | 120.4° |
N7 | C13 | N3 | 108.8° | 107.3° |
C20 | C19 | C18 | 120.8° | 120.0° |
C19 | C20 | C21 | 120.3° | 120.0° |
C20 | C19 | H9 | 119.6° | 120.0° |
C19 | C20 | H10 | 119.9° | 120.0° |
C19 | C18 | C15 | 121.2° | 120.0° |
C19 | C18 | C23 | 119.0° | 120.0° |
C18 | C19 | H9 | 119.6° | 120.0° |
C16 | C15 | C18 | 111.3° | 109.5° |
C16 | C15 | N4 | 108.0° | 109.5° |
C16 | C15 | H6 | 108.4° | 109.5° |
C15 | C16 | H7 | 108.4° | 109.4° |
C15 | C16 | H8 | 108.4° | 109.5° |
C18 | C15 | N4 | 111.1° | 109.4° |
C15 | C18 | C23 | 119.9° | 120.0° |
C18 | C15 | H6 | 108.6° | 109.5° |
C15 | N4 | C14 | 121.1° | 120.0° |
N4 | C15 | H6 | 109.5° | 109.4° |
C15 | N4 | H13 | 106.5° | 120.0° |
C20 | C21 | C22 | 118.6° | 120.0° |
C21 | C20 | H10 | 119.8° | 120.0° |
C20 | C21 | H11 | 120.7° | 120.0° |
N4 | C14 | N3 | 119.1° | 125.2° |
C14 | N4 | H13 | 106.5° | 120.0° |
C14 | N3 | C13 | 102.9° | 109.7° |
C12 | C11 | N2 | 116.7° | 119.8° |
C11 | C12 | H3 | 109.5° | 109.5° |
C11 | C12 | H4 | 109.5° | 109.5° |
C11 | C12 | H5 | 109.5° | 109.5° |
C11 | N2 | C13 | 116.1° | 121.2° |
C18 | C23 | C22 | 119.6° | 120.0° |
C18 | C23 | H12 | 120.2° | 120.0° |
N2 | C13 | N3 | 128.5° | 132.3° |
C21 | C22 | C23 | 121.8° | 120.0° |
C21 | C22 | CL | 119.3° | 120.0° |
C22 | C21 | H11 | 120.7° | 120.0° |
C23 | C22 | CL | 118.8° | 120.0° |
C22 | C23 | H12 | 120.2° | 120.0° |
H3 | C12 | H4 | 109.5° | 109.5° |
H3 | C12 | H5 | 109.4° | 109.4° |
H4 | C12 | H5 | 109.5° | 109.6° |
H7 | C16 | H8 | 109.4° | 109.5° |
H16 | C8 | H17 | 109.5° | 109.5° |
H19 | N | H20 | 109.5° | 111.0° |
H22 | C | H23 | 109.5° | 109.4° |
H22 | C | H24 | 109.5° | 109.5° |
H23 | C | H24 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C3 | C4 | C5 | H26 | 180.0° | 179.7° |
C4 | C3 | C2 | H2 | 180.0° | 180.0° |
C3 | C4 | C5 | C6 | 0.0° | 0.3° |
C4 | C3 | C2 | C1 | 0.2° | 0.1° |
C4 | C3 | C2 | H1 | 179.8° | 180.0° |
C3 | C4 | C5 | H25 | 180.0° | 179.7° |
C5 | C4 | C3 | C2 | 0.3° | 0.2° |
C4 | C5 | C6 | H25 | 180.0° | 179.9° |
C4 | C5 | C6 | C1 | 0.3° | 0.0° |
C4 | C5 | C6 | C7 | 179.7° | 180.0° |
C5 | C4 | C3 | H2 | 179.7° | 179.7° |
C3 | C2 | C1 | H1 | 180.0° | 179.9° |
C3 | C2 | C1 | C6 | 0.2° | 0.3° |
C3 | C2 | C1 | O | 179.9° | 180.0° |
C2 | C3 | C4 | H26 | 179.7° | 180.0° |
C5 | C6 | C1 | C2 | 0.4° | 0.3° |
C5 | C6 | C1 | C7 | 180.0° | 180.0° |
C5 | C6 | C7 | C8 | 53.2° | 95.0° |
C5 | C6 | C1 | O | 179.8° | 180.0° |
C5 | C6 | C7 | N | 64.1° | 25.0° |
C5 | C6 | C7 | H18 | 171.7° | 145.0° |
C6 | C5 | C4 | H26 | 180.0° | 180.0° |
C2 | C1 | C6 | O | 179.7° | 179.7° |
C2 | C1 | C6 | C7 | 179.6° | 179.7° |
C2 | C1 | O | C | 2.4° | 0.1° |
C1 | C2 | C3 | H2 | 179.8° | 180.0° |
C1 | C6 | C7 | C8 | 126.7° | 85.0° |
C1 | C6 | C7 | N | 115.9° | 155.0° |
C6 | C1 | O | C | 177.3° | 179.7° |
C6 | C1 | C2 | H1 | 179.8° | 179.7° |
C1 | C6 | C7 | H18 | 8.2° | 35.0° |
C1 | C6 | C5 | H25 | 179.7° | 179.9° |
C6 | C7 | C8 | N | 119.8° | 120.0° |
C6 | C7 | C8 | H18 | 118.6° | 120.0° |
C6 | C7 | C8 | N1 | 178.7° | 175.0° |
C7 | C6 | C1 | O | 0.2° | 0.0° |
C6 | C7 | N | H18 | 123.7° | 120.0° |
C6 | C7 | C8 | H16 | 58.1° | 55.0° |
C6 | C7 | C8 | H17 | 60.7° | 65.1° |
C6 | C7 | N | H19 | 180.0° | 176.1° |
C6 | C7 | N | H20 | 60.0° | 60.0° |
C7 | C6 | C5 | H25 | 0.3° | 0.1° |
C7 | C8 | N1 | H16 | 120.6° | 120.0° |
C7 | C8 | N1 | H17 | 120.6° | 120.0° |
C8 | C7 | N | H18 | 121.0° | 120.0° |
C7 | C8 | N1 | C9 | 92.7° | 180.0° |
C7 | C8 | N1 | H15 | 145.8° | 0.0° |
C7 | C8 | H16 | H17 | 118.1° | 120.0° |
C8 | C7 | N | H19 | 64.7° | 63.9° |
C8 | C7 | N | H20 | 55.3° | 60.0° |
N1 | C8 | C7 | N | 61.5° | 55.0° |
C8 | N1 | C9 | H15 | 121.6° | 179.9° |
C8 | N1 | C9 | C10 | 2.3° | 0.0° |
C8 | N1 | C9 | N7 | 179.2° | 179.9° |
N1 | C8 | H16 | H17 | 118.1° | 120.0° |
N1 | C8 | C7 | H18 | 60.1° | 65.0° |
O | C1 | C2 | H1 | 0.1° | 0.1° |
C1 | O | C | H22 | 180.0° | 180.0° |
C1 | O | C | H23 | 60.0° | 60.1° |
C1 | O | C | H24 | 60.0° | 59.9° |
N | C7 | C8 | H16 | 177.9° | 65.0° |
N | C7 | C8 | H17 | 59.1° | 174.9° |
C7 | N | H19 | H20 | 120.0° | 123.9° |
N1 | C9 | C10 | N7 | 178.5° | 179.9° |
N1 | C9 | C10 | C11 | 178.4° | 180.0° |
N1 | C9 | N7 | N6 | 0.7° | 0.3° |
N1 | C9 | N7 | C13 | 178.6° | 179.8° |
N1 | C9 | C10 | H14 | 1.6° | 0.0° |
C9 | N1 | C8 | H16 | 27.9° | 60.0° |
C9 | N1 | C8 | H17 | 146.7° | 60.1° |
O | C | H22 | H23 | 120.0° | 119.9° |
O | C | H22 | H24 | 120.0° | 120.0° |
O | C | H23 | H24 | 119.9° | 120.0° |
C9 | C10 | C11 | H14 | 180.0° | 180.0° |
C10 | C9 | N7 | N6 | 178.1° | 179.8° |
C10 | C9 | N7 | C13 | 2.7° | 0.3° |
C9 | C10 | C11 | C12 | 174.0° | 180.0° |
C9 | C10 | C11 | N2 | 2.8° | 0.2° |
C10 | C9 | N1 | H15 | 123.9° | 180.0° |
N7 | C9 | C10 | C11 | 0.1° | 0.1° |
C9 | N7 | N6 | C13 | 179.3° | 179.5° |
C9 | N7 | N6 | C14 | 179.0° | 179.6° |
C9 | N7 | C13 | N2 | 3.1° | 0.3° |
C9 | N7 | C13 | N3 | 177.8° | 179.7° |
N7 | C9 | C10 | H14 | 179.9° | 179.9° |
N7 | C9 | N1 | H15 | 57.6° | 0.1° |
N5 | C17 | C16 | C15 | 124.7° | 114.9° |
N5 | C17 | C16 | H7 | 4.0° | 5.0° |
N5 | C17 | C16 | H8 | 114.7° | 125.0° |
C10 | C11 | C12 | N2 | 177.0° | 179.8° |
C10 | C11 | N2 | C13 | 2.5° | 0.2° |
C10 | C11 | C12 | H3 | 177.1° | 179.7° |
C10 | C11 | C12 | H4 | 57.1° | 60.3° |
C10 | C11 | C12 | H5 | 63.0° | 59.8° |
N7 | N6 | C14 | N4 | 179.0° | 179.9° |
N7 | N6 | C14 | N3 | 1.0° | 0.1° |
N6 | N7 | C13 | N2 | 177.5° | 180.0° |
N6 | N7 | C13 | N3 | 1.6° | 0.1° |
C14 | N6 | N7 | C13 | 0.4° | 0.1° |
N6 | C14 | N4 | C15 | 5.2° | 180.0° |
N6 | C14 | N4 | N3 | 179.9° | 180.0° |
N6 | C14 | N3 | C13 | 1.9° | 0.0° |
N6 | C14 | N4 | H13 | 116.4° | 0.1° |
C17 | C16 | C15 | H7 | 120.7° | 120.0° |
C17 | C16 | C15 | H8 | 120.7° | 120.0° |
C17 | C16 | C15 | C18 | 64.6° | 175.0° |
C17 | C16 | C15 | N4 | 173.2° | 65.0° |
C17 | C16 | C15 | H6 | 54.8° | 55.0° |
C17 | C16 | H7 | H8 | 118.0° | 120.0° |
N7 | C13 | N3 | C14 | 2.0° | 0.0° |
N7 | C13 | N2 | C11 | 0.4° | 0.1° |
N7 | C13 | N2 | N3 | 178.9° | 180.0° |
C20 | C19 | C18 | H9 | 180.0° | 179.9° |
C20 | C19 | C18 | C15 | 179.8° | 180.0° |
C19 | C20 | C21 | H10 | 180.0° | 180.0° |
C20 | C19 | C18 | C23 | 0.6° | 0.4° |
C19 | C20 | C21 | C22 | 0.5° | 0.1° |
C19 | C20 | C21 | H11 | 179.5° | 180.0° |
C19 | C18 | C15 | C16 | 93.1° | 79.7° |
C19 | C18 | C15 | C23 | 179.2° | 179.6° |
C19 | C18 | C15 | N4 | 146.6° | 40.4° |
C18 | C19 | C20 | C21 | 0.0° | 0.0° |
C19 | C18 | C23 | C22 | 0.8° | 0.6° |
C19 | C18 | C15 | H6 | 26.2° | 160.3° |
C18 | C19 | C20 | H10 | 180.0° | 180.0° |
C19 | C18 | C23 | H12 | 179.3° | 179.7° |
C16 | C15 | C18 | N4 | 120.3° | 120.0° |
C16 | C15 | C18 | H6 | 119.2° | 120.1° |
C16 | C15 | N4 | H6 | 117.8° | 120.0° |
C16 | C15 | N4 | C14 | 171.1° | 85.0° |
C16 | C15 | C18 | C23 | 87.7° | 99.9° |
C15 | C16 | H7 | H8 | 118.0° | 120.0° |
C16 | C15 | N4 | H13 | 49.5° | 95.0° |
C18 | C15 | N4 | H6 | 119.9° | 119.9° |
C18 | C15 | N4 | C14 | 66.6° | 155.0° |
C15 | C18 | C23 | C22 | 180.0° | 179.8° |
C18 | C15 | C16 | H7 | 174.7° | 55.0° |
C18 | C15 | C16 | H8 | 56.0° | 65.0° |
C15 | C18 | C19 | H9 | 0.2° | 0.1° |
C15 | C18 | C23 | H12 | 0.1° | 0.1° |
C18 | C15 | N4 | H13 | 171.8° | 25.1° |
C15 | N4 | C14 | H13 | 121.6° | 180.0° |
C15 | N4 | C14 | N3 | 174.7° | 0.0° |
N4 | C15 | C18 | C23 | 32.6° | 140.0° |
N4 | C15 | C16 | H7 | 52.6° | 175.0° |
N4 | C15 | C16 | H8 | 66.1° | 55.0° |
C20 | C21 | C22 | H11 | 180.0° | 180.0° |
C20 | C21 | C22 | C23 | 0.3° | 0.2° |
C20 | C21 | C22 | CL | 178.1° | 180.0° |
C21 | C20 | C19 | H9 | 180.0° | 179.9° |
N4 | C14 | N3 | C13 | 178.0° | 180.0° |
C14 | N4 | C15 | H6 | 53.3° | 35.0° |
C14 | N3 | C13 | N2 | 177.1° | 180.0° |
N3 | C14 | N4 | H13 | 63.7° | 180.0° |
C12 | C11 | N2 | C13 | 174.4° | 180.0° |
C11 | C12 | H3 | H4 | 120.0° | 120.0° |
C11 | C12 | H3 | H5 | 120.0° | 119.9° |
C11 | C12 | H4 | H5 | 120.0° | 120.1° |
C12 | C11 | C10 | H14 | 6.0° | 0.0° |
C11 | N2 | C13 | N3 | 179.3° | 180.0° |
N2 | C11 | C12 | H3 | 0.0° | 0.1° |
N2 | C11 | C12 | H4 | 120.0° | 119.9° |
N2 | C11 | C12 | H5 | 120.0° | 120.0° |
N2 | C11 | C10 | H14 | 177.2° | 179.8° |
C18 | C23 | C22 | C21 | 0.3° | 0.6° |
C18 | C23 | C22 | H12 | 180.0° | 179.7° |
C18 | C23 | C22 | CL | 177.5° | 179.6° |
C23 | C18 | C15 | H6 | 153.0° | 20.1° |
C23 | C18 | C19 | H9 | 179.4° | 179.7° |
C21 | C22 | C23 | CL | 177.9° | 179.8° |
C22 | C21 | C20 | H10 | 179.6° | 179.9° |
C21 | C22 | C23 | H12 | 179.7° | 179.8° |
C23 | C22 | C21 | H11 | 179.7° | 179.7° |
CL | C22 | C21 | H11 | 1.8° | 0.1° |
CL | C22 | C23 | H12 | 2.4° | 0.0° |
H1 | C2 | C3 | H2 | 0.2° | 0.0° |
H2 | C3 | C4 | H26 | 0.3° | 0.0° |
H3 | C12 | H4 | H5 | 119.9° | 120.0° |
H6 | C15 | C16 | H7 | 65.9° | 65.0° |
H6 | C15 | C16 | H8 | 175.4° | 175.0° |
H6 | C15 | N4 | H13 | 68.3° | 145.0° |
H9 | C19 | C20 | H10 | 0.0° | 0.1° |
H10 | C20 | C21 | H11 | 0.5° | 0.0° |
H15 | N1 | C8 | H16 | 93.6° | 119.9° |
H15 | N1 | C8 | H17 | 25.1° | 120.0° |
H16 | C8 | C7 | H18 | 60.5° | 175.0° |
H17 | C8 | C7 | H18 | 179.2° | 55.0° |
H18 | C7 | N | H19 | 56.3° | 56.1° |
H18 | C7 | N | H20 | 176.3° | 179.9° |
H22 | C | H23 | H24 | 120.0° | 120.1° |
H25 | C5 | C4 | H26 | 0.1° | 0.1° |