F82
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N1 | C5 | doub | 1.31Å | 1.32Å | Aromatic |
N1 | N | sing | 1.40Å | 1.36Å | Aromatic |
C5 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
C2 | C1 | sing | 1.53Å | 1.52Å | |
C1 | N | sing | 1.46Å | 1.48Å | |
C1 | C | sing | 1.53Å | 1.51Å | |
N | C3 | sing | 1.36Å | 1.35Å | Aromatic |
C4 | C3 | doub | 1.36Å | 1.36Å | Aromatic |
C4 | N2 | sing | 1.41Å | 1.40Å | |
N2 | C6 | sing | 1.35Å | 1.36Å | |
C6 | C7 | sing | 1.51Å | 1.52Å | |
C6 | O | doub | 1.21Å | 1.23Å | |
C14 | O1 | sing | 1.43Å | 1.44Å | |
O1 | C13 | sing | 1.36Å | 1.36Å | |
C7 | C8 | sing | 1.51Å | 1.51Å | |
C13 | C8 | doub | 1.39Å | 1.41Å | Aromatic |
C13 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
C12 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
C11 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
C11 | O2 | sing | 1.36Å | 1.38Å | |
N4 | C22 | doub | 1.32Å | 1.34Å | Aromatic |
N4 | C15 | sing | 1.32Å | 1.32Å | Aromatic |
C22 | N3 | sing | 1.31Å | 1.33Å | Aromatic |
O2 | C15 | sing | 1.35Å | 1.36Å | |
C15 | C16 | doub | 1.41Å | 1.43Å | Aromatic |
N3 | C21 | doub | 1.34Å | 1.37Å | Aromatic |
C16 | C21 | sing | 1.42Å | 1.41Å | Aromatic |
C16 | C17 | sing | 1.40Å | 1.42Å | Aromatic |
C21 | C20 | sing | 1.40Å | 1.41Å | Aromatic |
C17 | C18 | doub | 1.37Å | 1.37Å | Aromatic |
C20 | C19 | doub | 1.37Å | 1.37Å | Aromatic |
C18 | C19 | sing | 1.40Å | 1.42Å | Aromatic |
C18 | O4 | sing | 1.36Å | 1.37Å | |
C19 | O3 | sing | 1.36Å | 1.37Å | |
O4 | C24 | sing | 1.43Å | 1.43Å | |
O3 | C23 | sing | 1.43Å | 1.43Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
C2 | H3 | sing | 1.09Å | 1.10Å | |
C2 | H4 | sing | 1.09Å | 1.10Å | |
C3 | H5 | sing | 1.08Å | 1.08Å | |
C7 | H6 | sing | 1.09Å | 1.10Å | |
C7 | H7 | sing | 1.09Å | 1.10Å | |
C9 | H8 | sing | 1.08Å | 1.08Å | |
C10 | H9 | sing | 1.08Å | 1.08Å | |
C12 | H10 | sing | 1.08Å | 1.08Å | |
C14 | H11 | sing | 1.09Å | 1.10Å | |
C14 | H12 | sing | 1.09Å | 1.10Å | |
C14 | H13 | sing | 1.09Å | 1.10Å | |
C20 | H14 | sing | 1.08Å | 1.08Å | |
C22 | H15 | sing | 1.08Å | 1.08Å | |
C24 | H16 | sing | 1.09Å | 1.10Å | |
C24 | H17 | sing | 1.09Å | 1.10Å | |
C24 | H18 | sing | 1.09Å | 1.10Å | |
N2 | H19 | sing | 0.97Å | 1.00Å | |
C5 | H20 | sing | 1.08Å | 1.08Å | |
C | H21 | sing | 1.09Å | 1.10Å | |
C | H22 | sing | 1.09Å | 1.10Å | |
C | H23 | sing | 1.09Å | 1.10Å | |
C23 | H24 | sing | 1.09Å | 1.10Å | |
C23 | H25 | sing | 1.09Å | 1.10Å | |
C23 | H26 | sing | 1.09Å | 1.10Å | |
C17 | H27 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C5 | N1 | N | 104.2° | 108.4° |
N1 | C5 | C4 | 111.6° | 108.3° |
N1 | C5 | H20 | 124.2° | 125.9° |
N1 | N | C1 | 118.7° | 126.0° |
N1 | N | C3 | 112.6° | 107.9° |
C5 | C4 | C3 | 105.6° | 107.8° |
C5 | C4 | N2 | 123.2° | 126.1° |
C4 | C5 | H20 | 124.2° | 125.8° |
C2 | C1 | N | 110.0° | 109.5° |
C2 | C1 | C | 111.1° | 109.4° |
C2 | C1 | H1 | 108.5° | 109.5° |
C1 | C2 | H2 | 109.5° | 109.4° |
C1 | C2 | H3 | 109.5° | 109.5° |
C1 | C2 | H4 | 109.5° | 109.5° |
N | C1 | C | 109.6° | 109.4° |
C1 | N | C3 | 128.7° | 126.1° |
N | C1 | H1 | 109.0° | 109.5° |
C | C1 | H1 | 108.5° | 109.5° |
C1 | C | H21 | 109.5° | 109.5° |
C1 | C | H22 | 109.5° | 109.5° |
C1 | C | H23 | 109.5° | 109.5° |
N | C3 | C4 | 106.1° | 107.6° |
N | C3 | H5 | 127.0° | 126.2° |
C3 | C4 | N2 | 131.2° | 126.1° |
C4 | C3 | H5 | 126.9° | 126.2° |
C4 | N2 | C6 | 122.4° | 120.0° |
C4 | N2 | H19 | 118.8° | 120.0° |
N2 | C6 | C7 | 114.5° | 120.0° |
N2 | C6 | O | 122.2° | 120.1° |
C6 | N2 | H19 | 118.8° | 120.1° |
C7 | C6 | O | 123.2° | 120.0° |
C6 | C7 | C8 | 114.6° | 109.5° |
C6 | C7 | H6 | 108.2° | 109.5° |
C6 | C7 | H7 | 108.2° | 109.4° |
C14 | O1 | C13 | 117.8° | 117.0° |
O1 | C14 | H11 | 109.5° | 109.5° |
O1 | C14 | H12 | 109.4° | 109.5° |
O1 | C14 | H13 | 109.5° | 109.5° |
O1 | C13 | C8 | 115.4° | 120.0° |
O1 | C13 | C12 | 123.7° | 120.0° |
C7 | C8 | C13 | 120.7° | 120.0° |
C7 | C8 | C9 | 121.1° | 120.0° |
C8 | C7 | H6 | 108.2° | 109.5° |
C8 | C7 | H7 | 108.2° | 109.5° |
C8 | C13 | C12 | 120.9° | 120.0° |
C13 | C8 | C9 | 118.3° | 120.0° |
C13 | C12 | C11 | 119.1° | 119.9° |
C13 | C12 | H10 | 120.5° | 120.0° |
C8 | C9 | C10 | 121.3° | 120.1° |
C8 | C9 | H8 | 119.3° | 119.9° |
C12 | C11 | C10 | 121.0° | 119.9° |
C12 | C11 | O2 | 120.7° | 120.0° |
C11 | C12 | H10 | 120.5° | 120.1° |
C9 | C10 | C11 | 119.4° | 120.1° |
C10 | C9 | H8 | 119.4° | 120.0° |
C9 | C10 | H9 | 120.3° | 120.0° |
C10 | C11 | O2 | 118.3° | 120.0° |
C11 | C10 | H9 | 120.3° | 120.0° |
C11 | O2 | C15 | 121.6° | 118.0° |
C22 | N4 | C15 | 115.5° | 121.5° |
N4 | C22 | N3 | 128.4° | 122.9° |
N4 | C22 | H15 | 115.8° | 118.5° |
N4 | C15 | O2 | 121.4° | 120.8° |
N4 | C15 | C16 | 124.5° | 118.3° |
C22 | N3 | C21 | 115.2° | 120.4° |
N3 | C22 | H15 | 115.8° | 118.6° |
O2 | C15 | C16 | 114.1° | 120.9° |
C15 | C16 | C21 | 113.8° | 118.2° |
C15 | C16 | C17 | 126.6° | 122.0° |
N3 | C21 | C16 | 122.6° | 118.7° |
N3 | C21 | C20 | 118.2° | 121.9° |
C21 | C16 | C17 | 119.6° | 119.8° |
C16 | C21 | C20 | 119.2° | 119.4° |
C16 | C17 | C18 | 120.1° | 119.6° |
C16 | C17 | H27 | 120.0° | 120.2° |
C21 | C20 | C19 | 120.5° | 119.6° |
C21 | C20 | H14 | 119.8° | 120.2° |
C17 | C18 | C19 | 120.3° | 120.7° |
C17 | C18 | O4 | 125.2° | 119.7° |
C18 | C17 | H27 | 120.0° | 120.2° |
C20 | C19 | C18 | 120.4° | 120.8° |
C20 | C19 | O3 | 125.0° | 119.6° |
C19 | C20 | H14 | 119.8° | 120.2° |
C19 | C18 | O4 | 114.5° | 119.6° |
C18 | C19 | O3 | 114.5° | 119.6° |
C18 | O4 | C24 | 118.3° | 117.0° |
C19 | O3 | C23 | 118.1° | 117.0° |
O4 | C24 | H16 | 109.5° | 109.4° |
O4 | C24 | H17 | 109.4° | 109.5° |
O4 | C24 | H18 | 109.5° | 109.5° |
O3 | C23 | H24 | 109.5° | 109.4° |
O3 | C23 | H25 | 109.5° | 109.5° |
O3 | C23 | H26 | 109.5° | 109.5° |
H2 | C2 | H3 | 109.5° | 109.4° |
H2 | C2 | H4 | 109.5° | 109.5° |
H3 | C2 | H4 | 109.5° | 109.5° |
H6 | C7 | H7 | 109.5° | 109.5° |
H11 | C14 | H12 | 109.5° | 109.4° |
H11 | C14 | H13 | 109.5° | 109.4° |
H12 | C14 | H13 | 109.5° | 109.5° |
H16 | C24 | H17 | 109.5° | 109.4° |
H16 | C24 | H18 | 109.4° | 109.5° |
H17 | C24 | H18 | 109.5° | 109.5° |
H21 | C | H22 | 109.4° | 109.4° |
H21 | C | H23 | 109.5° | 109.4° |
H22 | C | H23 | 109.5° | 109.5° |
H24 | C23 | H25 | 109.5° | 109.4° |
H24 | C23 | H26 | 109.5° | 109.5° |
H25 | C23 | H26 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N1 | C5 | C4 | H20 | 180.0° | 180.0° |
C5 | N1 | N | C1 | 179.6° | 180.0° |
C5 | N1 | N | C3 | 0.1° | 0.4° |
N1 | C5 | C4 | C3 | 0.2° | 0.0° |
N1 | C5 | C4 | N2 | 179.9° | 179.9° |
N | N1 | C5 | C4 | 0.1° | 0.3° |
N1 | N | C1 | C2 | 129.9° | 145.0° |
N1 | N | C1 | C3 | 179.5° | 179.5° |
N1 | N | C1 | C | 107.6° | 95.0° |
N1 | N | C3 | C4 | 0.2° | 0.4° |
N1 | N | C1 | H1 | 11.1° | 25.0° |
N1 | N | C3 | H5 | 179.8° | 179.9° |
N | N1 | C5 | H20 | 179.9° | 179.8° |
C5 | C4 | C3 | N | 0.2° | 0.2° |
C5 | C4 | C3 | N2 | 179.8° | 179.9° |
C5 | C4 | N2 | C6 | 163.6° | 0.1° |
C5 | C4 | C3 | H5 | 179.8° | 180.0° |
C5 | C4 | N2 | H19 | 16.4° | 179.9° |
C2 | C1 | N | C | 122.5° | 119.9° |
C2 | C1 | N | H1 | 118.8° | 120.1° |
C2 | C1 | C | H1 | 119.2° | 120.0° |
C2 | C1 | N | C3 | 50.6° | 34.4° |
C1 | C2 | H2 | H3 | 120.0° | 119.9° |
C1 | C2 | H2 | H4 | 120.0° | 120.0° |
C1 | C2 | H3 | H4 | 120.0° | 120.1° |
C2 | C1 | C | H21 | 180.0° | 180.0° |
C2 | C1 | C | H22 | 60.0° | 60.0° |
C2 | C1 | C | H23 | 60.0° | 60.0° |
N | C1 | C | H1 | 119.0° | 120.0° |
C1 | N | C3 | C4 | 179.7° | 179.9° |
N | C1 | C2 | H2 | 180.0° | 60.1° |
N | C1 | C2 | H3 | 60.0° | 180.0° |
N | C1 | C2 | H4 | 60.0° | 59.9° |
C1 | N | C3 | H5 | 0.3° | 0.3° |
N | C1 | C | H21 | 58.2° | 60.0° |
N | C1 | C | H22 | 61.8° | 60.0° |
N | C1 | C | H23 | 178.2° | 180.0° |
C | C1 | N | C3 | 71.8° | 85.5° |
C | C1 | C2 | H2 | 58.4° | 180.0° |
C | C1 | C2 | H3 | 61.6° | 60.1° |
C | C1 | C2 | H4 | 178.4° | 60.0° |
C1 | C | H21 | H22 | 120.0° | 120.0° |
C1 | C | H21 | H23 | 120.0° | 120.0° |
C1 | C | H22 | H23 | 120.0° | 120.1° |
N | C3 | C4 | H5 | 180.0° | 179.8° |
N | C3 | C4 | N2 | 179.9° | 179.7° |
C3 | N | C1 | H1 | 169.5° | 154.5° |
C3 | C4 | N2 | C6 | 16.2° | 180.0° |
C3 | C4 | N2 | H19 | 163.8° | 0.1° |
C3 | C4 | C5 | H20 | 179.8° | 180.0° |
C4 | N2 | C6 | H19 | 180.0° | 180.0° |
C4 | N2 | C6 | C7 | 175.5° | 180.0° |
C4 | N2 | C6 | O | 0.3° | 0.1° |
N2 | C4 | C3 | H5 | 0.1° | 0.1° |
N2 | C4 | C5 | H20 | 0.0° | 0.1° |
N2 | C6 | C7 | O | 175.8° | 179.9° |
N2 | C6 | C7 | C8 | 171.2° | 180.0° |
N2 | C6 | C7 | H6 | 50.5° | 59.9° |
N2 | C6 | C7 | H7 | 68.0° | 60.0° |
C6 | C7 | C8 | H6 | 120.7° | 120.0° |
C6 | C7 | C8 | H7 | 120.8° | 119.9° |
C6 | C7 | C8 | C13 | 140.4° | 84.7° |
C6 | C7 | C8 | C9 | 40.3° | 95.0° |
C6 | C7 | H6 | H7 | 117.7° | 119.9° |
C7 | C6 | N2 | H19 | 4.5° | 0.0° |
O | C6 | C7 | C8 | 13.0° | 0.0° |
O | C6 | C7 | H6 | 133.7° | 120.0° |
O | C6 | C7 | H7 | 107.8° | 120.0° |
O | C6 | N2 | H19 | 179.7° | 180.0° |
C14 | O1 | C13 | C8 | 172.0° | 180.0° |
C14 | O1 | C13 | C12 | 7.7° | 0.3° |
O1 | C14 | H11 | H12 | 120.0° | 120.0° |
O1 | C14 | H11 | H13 | 120.0° | 120.0° |
O1 | C14 | H12 | H13 | 120.0° | 120.0° |
O1 | C13 | C8 | C7 | 0.1° | 0.0° |
O1 | C13 | C8 | C12 | 179.8° | 179.7° |
O1 | C13 | C8 | C9 | 179.4° | 179.7° |
O1 | C13 | C12 | C11 | 180.0° | 179.7° |
O1 | C13 | C12 | H10 | 0.0° | 0.0° |
C13 | O1 | C14 | H11 | 180.0° | 60.0° |
C13 | O1 | C14 | H12 | 60.0° | 60.0° |
C13 | O1 | C14 | H13 | 60.0° | 179.9° |
C7 | C8 | C13 | C9 | 179.3° | 179.7° |
C7 | C8 | C13 | C12 | 179.7° | 179.7° |
C7 | C8 | C9 | C10 | 179.9° | 179.9° |
C8 | C7 | H6 | H7 | 117.7° | 120.0° |
C7 | C8 | C9 | H8 | 0.0° | 0.0° |
C8 | C13 | C12 | C11 | 0.2° | 0.5° |
C13 | C8 | C9 | C10 | 0.8° | 0.3° |
C13 | C8 | C7 | H6 | 98.9° | 155.3° |
C13 | C8 | C7 | H7 | 19.6° | 35.2° |
C13 | C8 | C9 | H8 | 179.3° | 179.8° |
C8 | C13 | C12 | H10 | 179.8° | 179.7° |
C12 | C13 | C8 | C9 | 0.4° | 0.6° |
C13 | C12 | C11 | H10 | 180.0° | 179.7° |
C13 | C12 | C11 | C10 | 0.5° | 0.3° |
C13 | C12 | C11 | O2 | 179.7° | 179.8° |
C8 | C9 | C10 | H8 | 180.0° | 179.9° |
C8 | C9 | C10 | C11 | 0.5° | 0.0° |
C9 | C8 | C7 | H6 | 80.4° | 25.0° |
C9 | C8 | C7 | H7 | 161.1° | 145.0° |
C8 | C9 | C10 | H9 | 179.5° | 180.0° |
C12 | C11 | C10 | C9 | 0.1° | 0.0° |
C12 | C11 | C10 | O2 | 179.2° | 180.0° |
C12 | C11 | O2 | C15 | 62.1° | 109.2° |
C12 | C11 | C10 | H9 | 179.9° | 180.0° |
C9 | C10 | C11 | H9 | 180.0° | 180.0° |
C9 | C10 | C11 | O2 | 179.3° | 180.0° |
C10 | C11 | O2 | C15 | 118.6° | 70.8° |
C11 | C10 | C9 | H8 | 179.5° | 180.0° |
C10 | C11 | C12 | H10 | 179.5° | 180.0° |
C11 | O2 | C15 | N4 | 0.0° | 6.1° |
C11 | O2 | C15 | C16 | 179.3° | 174.1° |
O2 | C11 | C10 | H9 | 0.7° | 0.0° |
O2 | C11 | C12 | H10 | 0.4° | 0.0° |
N4 | C22 | N3 | H15 | 180.0° | 179.3° |
C22 | N4 | C15 | O2 | 179.4° | 179.8° |
C22 | N4 | C15 | C16 | 0.2° | 0.0° |
N4 | C22 | N3 | C21 | 0.4° | 0.8° |
C15 | N4 | C22 | N3 | 0.3° | 0.6° |
N4 | C15 | O2 | C16 | 179.3° | 179.8° |
N4 | C15 | C16 | C21 | 0.6° | 0.2° |
N4 | C15 | C16 | C17 | 179.7° | 179.8° |
C15 | N4 | C22 | H15 | 179.7° | 179.8° |
C22 | N3 | C21 | C16 | 0.1° | 0.5° |
C22 | N3 | C21 | C20 | 179.9° | 179.5° |
O2 | C15 | C16 | C21 | 179.8° | 180.0° |
O2 | C15 | C16 | C17 | 1.0° | 0.0° |
C15 | C16 | C21 | N3 | 0.5° | 0.0° |
C15 | C16 | C21 | C17 | 179.2° | 180.0° |
C15 | C16 | C21 | C20 | 179.7° | 180.0° |
C15 | C16 | C17 | C18 | 179.7° | 180.0° |
C15 | C16 | C17 | H27 | 0.3° | 0.0° |
N3 | C21 | C16 | C20 | 179.8° | 180.0° |
N3 | C21 | C16 | C17 | 179.7° | 180.0° |
N3 | C21 | C20 | C19 | 180.0° | 180.0° |
N3 | C21 | C20 | H14 | 0.0° | 0.0° |
C21 | N3 | C22 | H15 | 179.6° | 180.0° |
C21 | C16 | C17 | C18 | 0.6° | 0.0° |
C16 | C21 | C20 | C19 | 0.1° | 0.0° |
C16 | C21 | C20 | H14 | 179.9° | 180.0° |
C21 | C16 | C17 | H27 | 179.4° | 180.0° |
C17 | C16 | C21 | C20 | 0.5° | 0.0° |
C16 | C17 | C18 | H27 | 180.0° | 180.0° |
C16 | C17 | C18 | C19 | 0.3° | 0.0° |
C16 | C17 | C18 | O4 | 179.2° | 180.0° |
C21 | C20 | C19 | H14 | 180.0° | 180.0° |
C21 | C20 | C19 | C18 | 0.1° | 0.0° |
C21 | C20 | C19 | O3 | 179.8° | 180.0° |
C17 | C18 | C19 | C20 | 0.0° | 0.0° |
C17 | C18 | C19 | O4 | 179.6° | 180.0° |
C17 | C18 | C19 | O3 | 179.9° | 180.0° |
C17 | C18 | O4 | C24 | 2.5° | 0.0° |
C20 | C19 | C18 | O3 | 179.9° | 180.0° |
C20 | C19 | C18 | O4 | 179.6° | 180.0° |
C20 | C19 | O3 | C23 | 0.5° | 0.0° |
C19 | C18 | O4 | C24 | 177.1° | 180.0° |
C18 | C19 | O3 | C23 | 179.6° | 180.0° |
C18 | C19 | C20 | H14 | 179.9° | 180.0° |
C19 | C18 | C17 | H27 | 179.7° | 180.0° |
O4 | C18 | C19 | O3 | 0.3° | 0.0° |
C18 | O4 | C24 | H16 | 180.0° | 60.0° |
C18 | O4 | C24 | H17 | 60.0° | 60.0° |
C18 | O4 | C24 | H18 | 60.0° | 180.0° |
O4 | C18 | C17 | H27 | 0.8° | 0.0° |
O3 | C19 | C20 | H14 | 0.2° | 0.0° |
C19 | O3 | C23 | H24 | 180.0° | 60.0° |
C19 | O3 | C23 | H25 | 60.0° | 59.9° |
C19 | O3 | C23 | H26 | 60.0° | 180.0° |
O4 | C24 | H16 | H17 | 120.0° | 120.0° |
O4 | C24 | H16 | H18 | 120.0° | 120.0° |
O4 | C24 | H17 | H18 | 120.0° | 120.0° |
O3 | C23 | H24 | H25 | 120.0° | 120.0° |
O3 | C23 | H24 | H26 | 120.0° | 120.0° |
O3 | C23 | H25 | H26 | 120.0° | 120.0° |
H1 | C1 | C2 | H2 | 60.8° | 60.0° |
H1 | C1 | C2 | H3 | 179.2° | 59.9° |
H1 | C1 | C2 | H4 | 59.2° | 180.0° |
H1 | C1 | C | H21 | 60.8° | 60.0° |
H1 | C1 | C | H22 | 179.3° | 180.0° |
H1 | C1 | C | H23 | 59.2° | 60.0° |
H2 | C2 | H3 | H4 | 120.0° | 120.1° |
H8 | C9 | C10 | H9 | 0.5° | 0.1° |
H11 | C14 | H12 | H13 | 120.0° | 120.0° |
H16 | C24 | H17 | H18 | 120.0° | 120.0° |
H21 | C | H22 | H23 | 120.0° | 120.0° |
H24 | C23 | H25 | H26 | 120.0° | 120.0° |