5I9
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
F2 | C26 | sing | 1.35Å | 1.36Å | |
C26 | C27 | doub | 1.38Å | 1.37Å | Aromatic |
C26 | C25 | sing | 1.38Å | 1.36Å | Aromatic |
C27 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
C25 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
C28 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
C24 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
C23 | N4 | sing | 1.40Å | 1.42Å | |
N4 | C21 | sing | 1.35Å | 1.34Å | |
O4 | C21 | doub | 1.21Å | 1.22Å | |
C21 | C19 | sing | 1.51Å | 1.51Å | |
C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
C14 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
C19 | C20 | sing | 1.53Å | 1.53Å | |
C19 | C22 | sing | 1.53Å | 1.53Å | |
C19 | C18 | sing | 1.51Å | 1.50Å | |
N3 | C15 | sing | 1.40Å | 1.42Å | |
N3 | C18 | sing | 1.35Å | 1.34Å | |
C20 | C22 | sing | 1.53Å | 1.48Å | |
C13 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
C15 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
C18 | O3 | doub | 1.21Å | 1.22Å | |
C12 | O2 | sing | 1.36Å | 1.39Å | |
C12 | C17 | doub | 1.39Å | 1.38Å | Aromatic |
C7 | N2 | doub | 1.32Å | 1.47Å | Aromatic |
C7 | N1 | sing | 1.40Å | 1.44Å | |
C7 | C8 | sing | 1.39Å | 1.51Å | Aromatic |
C9 | C10 | doub | 1.38Å | 1.42Å | Aromatic |
C9 | N2 | sing | 1.32Å | 1.31Å | Aromatic |
C10 | C11 | sing | 1.39Å | 1.36Å | Aromatic |
C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
C3 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
C1 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
C5 | N1 | sing | 1.40Å | 1.38Å | |
C6 | O1 | sing | 1.36Å | 1.38Å | |
C16 | C17 | sing | 1.38Å | 1.37Å | Aromatic |
C11 | O2 | sing | 1.36Å | 1.40Å | |
C11 | C8 | doub | 1.39Å | 1.50Å | Aromatic |
O1 | C8 | sing | 1.36Å | 1.45Å | |
C17 | F1 | sing | 1.35Å | 1.35Å | |
N1 | H1 | sing | 0.97Å | 1.00Å | |
N3 | H2 | sing | 0.97Å | 1.00Å | |
C4 | H3 | sing | 1.08Å | 1.08Å | |
C10 | H6 | sing | 1.08Å | 1.08Å | |
C13 | H7 | sing | 1.08Å | 1.08Å | |
C20 | H8 | sing | 1.09Å | 1.10Å | |
C20 | H9 | sing | 1.09Å | 1.10Å | |
C22 | H10 | sing | 1.09Å | 1.10Å | |
C22 | H11 | sing | 1.09Å | 1.10Å | |
C24 | H12 | sing | 1.08Å | 1.08Å | |
C28 | H13 | sing | 1.08Å | 1.08Å | |
C1 | H14 | sing | 1.08Å | 1.08Å | |
C14 | H16 | sing | 1.08Å | 1.08Å | |
C16 | H17 | sing | 1.08Å | 1.08Å | |
C2 | H18 | sing | 1.08Å | 1.08Å | |
C25 | H19 | sing | 1.08Å | 1.08Å | |
C27 | H20 | sing | 1.08Å | 1.08Å | |
C3 | H21 | sing | 1.08Å | 1.08Å | |
C9 | H22 | sing | 1.08Å | 1.08Å | |
N4 | H24 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
F2 | C26 | C27 | 118.7° | 120.0° |
F2 | C26 | C25 | 118.4° | 119.9° |
C27 | C26 | C25 | 122.9° | 120.1° |
C26 | C27 | C28 | 118.6° | 120.0° |
C26 | C27 | H20 | 120.7° | 120.0° |
C26 | C25 | C24 | 118.3° | 120.1° |
C26 | C25 | H19 | 120.8° | 120.0° |
C27 | C28 | C23 | 120.1° | 120.0° |
C27 | C28 | H13 | 120.0° | 120.0° |
C28 | C27 | H20 | 120.7° | 120.0° |
C25 | C24 | C23 | 120.6° | 119.9° |
C25 | C24 | H12 | 119.7° | 120.1° |
C24 | C25 | H19 | 120.9° | 120.0° |
C28 | C23 | C24 | 119.4° | 119.9° |
C28 | C23 | N4 | 120.8° | 120.1° |
C23 | C28 | H13 | 119.9° | 120.0° |
C24 | C23 | N4 | 119.6° | 120.0° |
C23 | C24 | H12 | 119.7° | 120.0° |
C23 | N4 | C21 | 123.3° | 120.0° |
C23 | N4 | H24 | 118.3° | 120.0° |
N4 | C21 | O4 | 122.3° | 120.0° |
N4 | C21 | C19 | 117.0° | 120.0° |
C21 | N4 | H24 | 118.4° | 120.0° |
O4 | C21 | C19 | 120.7° | 120.0° |
C21 | C19 | C20 | 117.6° | 117.5° |
C21 | C19 | C22 | 118.9° | 117.5° |
C21 | C19 | C18 | 118.0° | 115.6° |
C13 | C14 | C15 | 120.4° | 120.0° |
C14 | C13 | C12 | 120.0° | 120.0° |
C14 | C13 | H7 | 120.0° | 120.0° |
C13 | C14 | H16 | 119.8° | 120.0° |
C14 | C15 | N3 | 117.5° | 120.0° |
C14 | C15 | C16 | 119.5° | 120.0° |
C15 | C14 | H16 | 119.8° | 120.0° |
C20 | C19 | C22 | 58.0° | 60.0° |
C20 | C19 | C18 | 114.1° | 117.5° |
C19 | C20 | C22 | 61.0° | 60.0° |
C19 | C20 | H8 | 119.8° | 117.5° |
C19 | C20 | H9 | 119.8° | 117.5° |
C22 | C19 | C18 | 116.3° | 117.5° |
C19 | C22 | C20 | 61.0° | 60.0° |
C19 | C22 | H10 | 119.8° | 117.5° |
C19 | C22 | H11 | 119.8° | 117.5° |
C19 | C18 | N3 | 114.9° | 120.0° |
C19 | C18 | O3 | 120.9° | 120.0° |
C15 | N3 | C18 | 127.3° | 120.0° |
N3 | C15 | C16 | 123.0° | 120.0° |
C15 | N3 | H2 | 116.3° | 120.0° |
N3 | C18 | O3 | 124.2° | 120.0° |
C18 | N3 | H2 | 116.4° | 120.0° |
C22 | C20 | H8 | 119.8° | 117.5° |
C22 | C20 | H9 | 119.9° | 117.5° |
C20 | C22 | H10 | 119.8° | 117.5° |
C20 | C22 | H11 | 119.8° | 117.5° |
C13 | C12 | O2 | 120.2° | 120.0° |
C13 | C12 | C17 | 119.0° | 120.0° |
C12 | C13 | H7 | 120.0° | 120.0° |
C15 | C16 | C17 | 119.1° | 119.9° |
C15 | C16 | H17 | 120.5° | 120.0° |
O2 | C12 | C17 | 120.7° | 120.0° |
C12 | O2 | C11 | 117.4° | 118.0° |
C12 | C17 | C16 | 122.0° | 120.0° |
C12 | C17 | F1 | 118.7° | 120.1° |
N2 | C7 | N1 | 115.0° | 120.4° |
N2 | C7 | C8 | 112.0° | 120.7° |
C7 | N2 | C9 | 116.8° | 121.7° |
N1 | C7 | C8 | 108.8° | 118.9° |
C7 | N1 | C5 | 114.8° | 117.9° |
C7 | N1 | H1 | 122.6° | 121.0° |
C7 | C8 | C11 | 107.7° | 118.9° |
C7 | C8 | O1 | 109.7° | 120.8° |
C10 | C9 | N2 | 122.5° | 121.0° |
C9 | C10 | C11 | 119.0° | 119.3° |
C9 | C10 | H6 | 120.5° | 120.4° |
C10 | C9 | H22 | 118.7° | 119.5° |
N2 | C9 | H22 | 118.8° | 119.5° |
C10 | C11 | O2 | 123.7° | 120.8° |
C10 | C11 | C8 | 120.9° | 118.3° |
C11 | C10 | H6 | 120.5° | 120.3° |
C2 | C3 | C4 | 120.8° | 120.1° |
C3 | C2 | C1 | 120.6° | 120.3° |
C3 | C2 | H18 | 119.7° | 119.8° |
C2 | C3 | H21 | 119.6° | 120.0° |
C3 | C4 | C5 | 119.8° | 119.8° |
C3 | C4 | H3 | 120.1° | 120.1° |
C4 | C3 | H21 | 119.6° | 120.0° |
C2 | C1 | C6 | 119.1° | 120.0° |
C2 | C1 | H14 | 120.4° | 120.0° |
C1 | C2 | H18 | 119.7° | 119.9° |
C4 | C5 | C6 | 119.0° | 120.2° |
C4 | C5 | N1 | 121.1° | 120.6° |
C5 | C4 | H3 | 120.1° | 120.1° |
C1 | C6 | C5 | 120.7° | 119.6° |
C1 | C6 | O1 | 117.0° | 120.1° |
C6 | C1 | H14 | 120.5° | 120.0° |
C6 | C5 | N1 | 119.9° | 119.3° |
C5 | C6 | O1 | 122.3° | 120.3° |
C5 | N1 | H1 | 122.6° | 121.0° |
C6 | O1 | C8 | 115.4° | 119.4° |
C16 | C17 | F1 | 119.3° | 120.0° |
C17 | C16 | H17 | 120.4° | 120.0° |
O2 | C11 | C8 | 115.3° | 120.8° |
C11 | C8 | O1 | 110.0° | 120.3° |
H8 | C20 | H9 | 109.5° | 115.6° |
H10 | C22 | H11 | 109.5° | 115.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
F2 | C26 | C27 | C25 | 179.6° | 179.7° |
F2 | C26 | C27 | C28 | 179.7° | 180.0° |
F2 | C26 | C25 | C24 | 179.4° | 179.7° |
F2 | C26 | C25 | H19 | 0.6° | 0.3° |
F2 | C26 | C27 | H20 | 0.3° | 0.3° |
C26 | C27 | C28 | H20 | 180.0° | 179.7° |
C27 | C26 | C25 | C24 | 0.2° | 0.0° |
C26 | C27 | C28 | C23 | 1.1° | 0.6° |
C26 | C27 | C28 | H13 | 178.9° | 180.0° |
C27 | C26 | C25 | H19 | 179.8° | 180.0° |
C25 | C26 | C27 | C28 | 0.1° | 0.3° |
C26 | C25 | C24 | H19 | 180.0° | 180.0° |
C26 | C25 | C24 | C23 | 1.7° | 0.1° |
C26 | C25 | C24 | H12 | 178.3° | 179.7° |
C25 | C26 | C27 | H20 | 179.9° | 180.0° |
C27 | C28 | C23 | H13 | 180.0° | 179.4° |
C27 | C28 | C23 | C24 | 2.6° | 0.6° |
C27 | C28 | C23 | N4 | 177.6° | 179.5° |
C25 | C24 | C23 | C28 | 2.9° | 0.4° |
C25 | C24 | C23 | H12 | 180.0° | 179.6° |
C25 | C24 | C23 | N4 | 178.0° | 179.7° |
C28 | C23 | C24 | N4 | 175.1° | 179.9° |
C28 | C23 | N4 | C21 | 129.0° | 45.0° |
C28 | C23 | C24 | H12 | 177.1° | 180.0° |
C23 | C28 | C27 | H20 | 178.9° | 179.7° |
C28 | C23 | N4 | H24 | 51.0° | 135.0° |
C24 | C23 | N4 | C21 | 46.0° | 134.9° |
C24 | C23 | C28 | H13 | 177.4° | 179.9° |
C23 | C24 | C25 | H19 | 178.3° | 179.9° |
C24 | C23 | N4 | H24 | 134.0° | 45.1° |
C23 | N4 | C21 | H24 | 180.0° | 180.0° |
C23 | N4 | C21 | O4 | 0.2° | 8.6° |
C23 | N4 | C21 | C19 | 177.8° | 171.5° |
N4 | C23 | C24 | H12 | 2.0° | 0.1° |
N4 | C23 | C28 | H13 | 2.4° | 0.0° |
N4 | C21 | O4 | C19 | 177.9° | 179.9° |
N4 | C21 | C19 | C20 | 33.1° | 155.4° |
N4 | C21 | C19 | C22 | 33.6° | 86.8° |
N4 | C21 | C19 | C18 | 176.3° | 59.0° |
O4 | C21 | C19 | C20 | 144.9° | 24.7° |
O4 | C21 | C19 | C22 | 148.3° | 93.3° |
O4 | C21 | C19 | C18 | 1.8° | 120.9° |
O4 | C21 | N4 | H24 | 179.8° | 171.4° |
C21 | C19 | C20 | C22 | 108.4° | 107.5° |
C21 | C19 | C20 | C18 | 144.6° | 145.0° |
C21 | C19 | C22 | C18 | 150.6° | 145.1° |
C21 | C19 | C18 | N3 | 3.5° | 49.7° |
C21 | C19 | C18 | O3 | 177.5° | 130.4° |
C21 | C19 | C20 | H8 | 141.9° | 0.0° |
C21 | C19 | C20 | H9 | 1.4° | 145.0° |
C21 | C19 | C22 | H10 | 3.5° | 145.0° |
C21 | C19 | C22 | H11 | 144.0° | 0.0° |
C19 | C21 | N4 | H24 | 2.2° | 8.5° |
C13 | C14 | C15 | H16 | 180.0° | 179.9° |
C13 | C14 | C15 | N3 | 179.7° | 180.0° |
C14 | C13 | C12 | H7 | 180.0° | 179.8° |
C13 | C14 | C15 | C16 | 1.0° | 0.1° |
C14 | C13 | C12 | O2 | 178.4° | 179.8° |
C14 | C13 | C12 | C17 | 0.9° | 0.2° |
C14 | C15 | N3 | C16 | 178.6° | 179.9° |
C14 | C15 | N3 | C18 | 171.5° | 26.6° |
C15 | C14 | C13 | C12 | 0.1° | 0.1° |
C14 | C15 | C16 | C17 | 0.8° | 0.2° |
C14 | C15 | N3 | H2 | 8.5° | 153.5° |
C15 | C14 | C13 | H7 | 179.9° | 179.7° |
C14 | C15 | C16 | H17 | 179.2° | 179.9° |
C20 | C19 | C22 | C18 | 103.1° | 107.4° |
C20 | C19 | C18 | N3 | 141.0° | 164.7° |
C19 | C20 | C22 | H8 | 109.7° | 107.5° |
C19 | C20 | C22 | H9 | 109.7° | 107.5° |
C20 | C19 | C18 | O3 | 38.1° | 15.2° |
C19 | C20 | H8 | H9 | 144.2° | 145.7° |
C20 | C19 | C22 | H10 | 109.8° | 107.5° |
C20 | C19 | C22 | H11 | 109.8° | 107.5° |
C22 | C19 | C18 | N3 | 154.3° | 96.1° |
C22 | C19 | C18 | O3 | 26.6° | 83.8° |
C19 | C22 | H10 | H11 | 144.1° | 145.7° |
C19 | C18 | N3 | C15 | 176.5° | 176.7° |
C19 | C18 | N3 | O3 | 179.0° | 179.9° |
C19 | C18 | N3 | H2 | 3.5° | 3.2° |
C18 | C19 | C20 | H8 | 2.7° | 145.0° |
C18 | C19 | C20 | H9 | 143.2° | 0.1° |
C18 | C19 | C22 | H10 | 147.1° | 0.1° |
C18 | C19 | C22 | H11 | 6.6° | 145.1° |
C15 | N3 | C18 | H2 | 180.0° | 179.9° |
C15 | N3 | C18 | O3 | 4.4° | 3.2° |
N3 | C15 | C16 | C17 | 179.4° | 179.7° |
N3 | C15 | C14 | H16 | 0.3° | 0.1° |
N3 | C15 | C16 | H17 | 0.6° | 0.0° |
C18 | N3 | C15 | C16 | 9.8° | 153.5° |
C22 | C20 | H8 | H9 | 144.3° | 145.7° |
C20 | C22 | H10 | H11 | 144.2° | 145.7° |
C13 | C12 | O2 | C17 | 177.4° | 180.0° |
C13 | C12 | C17 | C16 | 1.1° | 0.6° |
C13 | C12 | O2 | C11 | 74.2° | 112.9° |
C13 | C12 | C17 | F1 | 179.0° | 180.0° |
C12 | C13 | C14 | H16 | 179.9° | 180.0° |
C15 | C16 | C17 | C12 | 0.2° | 0.6° |
C15 | C16 | C17 | H17 | 180.0° | 179.7° |
C15 | C16 | C17 | F1 | 179.9° | 180.0° |
C16 | C15 | N3 | H2 | 170.2° | 26.5° |
C16 | C15 | C14 | H16 | 179.0° | 180.0° |
O3 | C18 | N3 | H2 | 175.6° | 176.8° |
C12 | O2 | C11 | C10 | 9.1° | 4.5° |
O2 | C12 | C17 | C16 | 178.6° | 179.4° |
C12 | O2 | C11 | C8 | 172.3° | 175.5° |
O2 | C12 | C17 | F1 | 1.6° | 0.0° |
O2 | C12 | C13 | H7 | 1.6° | 0.0° |
C12 | C17 | C16 | F1 | 179.8° | 179.5° |
C17 | C12 | O2 | C11 | 103.2° | 67.1° |
C17 | C12 | C13 | H7 | 179.1° | 180.0° |
C12 | C17 | C16 | H17 | 179.8° | 179.7° |
N2 | C7 | N1 | C8 | 126.6° | 179.9° |
C7 | N2 | C9 | C10 | 15.7° | 0.0° |
N2 | C7 | N1 | C5 | 177.2° | 165.7° |
N2 | C7 | C8 | C11 | 51.0° | 0.2° |
N2 | C7 | C8 | O1 | 170.7° | 179.8° |
N2 | C7 | N1 | H1 | 2.8° | 14.1° |
C7 | N2 | C9 | H22 | 164.3° | 180.0° |
N1 | C7 | N2 | C9 | 171.0° | 179.8° |
C7 | N1 | C5 | C4 | 159.5° | 165.5° |
C7 | N1 | C5 | C6 | 21.0° | 14.2° |
C7 | N1 | C5 | H1 | 180.0° | 179.7° |
N1 | C7 | C8 | C11 | 179.3° | 179.7° |
N1 | C7 | C8 | O1 | 61.0° | 0.3° |
C8 | C7 | N2 | C9 | 46.0° | 0.1° |
C7 | C8 | C11 | C10 | 31.3° | 0.1° |
C8 | C7 | N1 | C5 | 50.6° | 14.2° |
C7 | C8 | O1 | C6 | 41.8° | 15.3° |
C7 | C8 | C11 | O2 | 150.1° | 179.9° |
C7 | C8 | C11 | O1 | 119.5° | 179.9° |
C8 | C7 | N1 | H1 | 129.4° | 166.0° |
C10 | C9 | N2 | H22 | 180.0° | 179.9° |
C9 | C10 | C11 | H6 | 180.0° | 180.0° |
C9 | C10 | C11 | O2 | 178.7° | 180.0° |
C9 | C10 | C11 | C8 | 2.8° | 0.0° |
N2 | C9 | C10 | C11 | 6.9° | 0.1° |
N2 | C9 | C10 | H6 | 173.1° | 180.0° |
C10 | C11 | O2 | C8 | 178.6° | 180.0° |
C10 | C11 | C8 | O1 | 150.8° | 179.8° |
C11 | C10 | C9 | H22 | 173.2° | 179.9° |
C2 | C3 | C4 | H21 | 180.0° | 180.0° |
C3 | C2 | C1 | H18 | 180.0° | 179.9° |
C2 | C3 | C4 | C5 | 0.7° | 0.0° |
C3 | C2 | C1 | C6 | 0.5° | 0.0° |
C2 | C3 | C4 | H3 | 179.3° | 180.0° |
C3 | C2 | C1 | H14 | 179.5° | 180.0° |
C4 | C3 | C2 | C1 | 0.0° | 0.1° |
C3 | C4 | C5 | H3 | 180.0° | 180.0° |
C3 | C4 | C5 | C6 | 0.8° | 0.2° |
C3 | C4 | C5 | N1 | 179.7° | 179.6° |
C4 | C3 | C2 | H18 | 180.0° | 179.9° |
C2 | C1 | C6 | H14 | 180.0° | 180.0° |
C2 | C1 | C6 | C5 | 0.3° | 0.1° |
C2 | C1 | C6 | O1 | 179.7° | 179.9° |
C1 | C2 | C3 | H21 | 180.0° | 179.9° |
C4 | C5 | C6 | C1 | 0.3° | 0.2° |
C4 | C5 | C6 | N1 | 179.5° | 179.8° |
C4 | C5 | C6 | O1 | 179.6° | 179.8° |
C4 | C5 | N1 | H1 | 20.5° | 14.2° |
C5 | C4 | C3 | H21 | 179.3° | 180.0° |
C1 | C6 | C5 | O1 | 180.0° | 180.0° |
C1 | C6 | C5 | N1 | 179.8° | 179.5° |
C1 | C6 | O1 | C8 | 168.0° | 164.6° |
C6 | C1 | C2 | H18 | 179.5° | 180.0° |
C5 | C6 | O1 | C8 | 12.0° | 15.3° |
C6 | C5 | N1 | H1 | 159.0° | 166.0° |
C6 | C5 | C4 | H3 | 179.2° | 179.8° |
C5 | C6 | C1 | H14 | 179.7° | 179.8° |
N1 | C5 | C6 | O1 | 0.1° | 0.4° |
N1 | C5 | C4 | H3 | 0.4° | 0.4° |
C6 | O1 | C8 | C11 | 160.1° | 164.7° |
O1 | C6 | C1 | H14 | 0.3° | 0.1° |
O2 | C11 | C8 | O1 | 30.5° | 0.1° |
O2 | C11 | C10 | H6 | 1.3° | 0.0° |
C8 | C11 | C10 | H6 | 177.2° | 180.0° |
F1 | C17 | C16 | H17 | 0.1° | 0.3° |
H3 | C4 | C3 | H21 | 0.7° | 0.0° |
H6 | C10 | C9 | H22 | 6.8° | 0.1° |
H7 | C13 | C14 | H16 | 0.1° | 0.2° |
H8 | C20 | C22 | H10 | 140.6° | 145.0° |
H8 | C20 | C22 | H11 | 0.0° | 0.0° |
H9 | C20 | C22 | H10 | 0.0° | 0.0° |
H9 | C20 | C22 | H11 | 140.6° | 145.0° |
H12 | C24 | C25 | H19 | 1.7° | 0.3° |
H13 | C28 | C27 | H20 | 1.1° | 0.3° |
H14 | C1 | C2 | H18 | 0.5° | 0.0° |
H18 | C2 | C3 | H21 | 0.0° | 0.1° |