68L
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CL1 | C23 | sing | 1.74Å | 1.74Å | |
C23 | C22 | doub | 1.39Å | 1.38Å | Aromatic |
C23 | C24 | sing | 1.39Å | 1.40Å | Aromatic |
C22 | N5 | sing | 1.32Å | 1.32Å | Aromatic |
C24 | C25 | doub | 1.39Å | 1.40Å | Aromatic |
N5 | C21 | doub | 1.33Å | 1.35Å | Aromatic |
C25 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
C21 | C20 | sing | 1.48Å | 1.52Å | |
C20 | N2 | sing | 1.35Å | 1.34Å | |
C20 | O4 | doub | 1.21Å | 1.22Å | |
N2 | C1 | sing | 1.40Å | 1.35Å | |
N4 | C14 | sing | 1.37Å | 1.33Å | |
C1 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
C1 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
C14 | N3 | doub | 1.30Å | 1.32Å | |
C14 | O2 | sing | 1.35Å | 1.38Å | |
C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
N3 | C9 | sing | 1.47Å | 1.49Å | |
O2 | C13 | sing | 1.44Å | 1.45Å | |
C5 | C9 | sing | 1.50Å | 1.52Å | |
C5 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
C9 | C13 | sing | 1.54Å | 1.53Å | |
C9 | C8 | sing | 1.50Å | 1.52Å | |
C4 | O1 | sing | 1.36Å | 1.35Å | |
C8 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
C8 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
O1 | C7 | sing | 1.35Å | 1.35Å | |
C12 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
C7 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
C19 | C18 | sing | 1.50Å | 1.40Å | |
C19 | C15 | doub | 1.32Å | 1.39Å | |
C11 | C15 | sing | 1.48Å | 1.41Å | |
C11 | N1 | doub | 1.33Å | 1.35Å | Aromatic |
C10 | N1 | sing | 1.32Å | 1.33Å | Aromatic |
C18 | C17 | sing | 1.53Å | 1.53Å | |
C15 | C16 | sing | 1.50Å | 1.41Å | |
C17 | O3 | sing | 1.43Å | 1.44Å | |
C16 | O3 | sing | 1.43Å | 1.46Å | |
C16 | H1 | sing | 1.09Å | 1.10Å | |
C16 | H2 | sing | 1.09Å | 1.10Å | |
C17 | H3 | sing | 1.09Å | 1.10Å | |
C17 | H4 | sing | 1.09Å | 1.10Å | |
C18 | H5 | sing | 1.09Å | 1.10Å | |
C18 | H6 | sing | 1.09Å | 1.10Å | |
C19 | H7 | sing | 1.08Å | 1.08Å | |
C12 | H8 | sing | 1.08Å | 1.08Å | |
C10 | H9 | sing | 1.08Å | 1.08Å | |
C13 | H10 | sing | 1.09Å | 1.10Å | |
C13 | H11 | sing | 1.09Å | 1.10Å | |
N4 | H15 | sing | 0.97Å | 1.00Å | |
N4 | H16 | sing | 0.97Å | 1.00Å | |
C6 | H18 | sing | 1.08Å | 1.08Å | |
C3 | H19 | sing | 1.08Å | 1.08Å | |
C2 | H20 | sing | 1.08Å | 1.08Å | |
N2 | H21 | sing | 0.97Å | 1.00Å | |
C25 | H22 | sing | 1.08Å | 1.08Å | |
C24 | H23 | sing | 1.08Å | 1.08Å | |
C22 | H24 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CL1 | C23 | C22 | 118.3° | 120.4° |
CL1 | C23 | C24 | 122.7° | 120.3° |
C22 | C23 | C24 | 119.0° | 119.3° |
C23 | C22 | N5 | 121.3° | 120.9° |
C23 | C22 | H24 | 119.3° | 119.5° |
C23 | C24 | C25 | 118.8° | 118.5° |
C23 | C24 | H23 | 120.6° | 120.8° |
C22 | N5 | C21 | 121.7° | 121.6° |
N5 | C22 | H24 | 119.4° | 119.6° |
C24 | C25 | C21 | 119.2° | 119.1° |
C24 | C25 | H22 | 120.4° | 120.5° |
C25 | C24 | H23 | 120.6° | 120.7° |
N5 | C21 | C25 | 120.0° | 120.6° |
N5 | C21 | C20 | 116.9° | 119.7° |
C25 | C21 | C20 | 123.0° | 119.7° |
C21 | C25 | H22 | 120.4° | 120.5° |
C21 | C20 | N2 | 113.0° | 119.9° |
C21 | C20 | O4 | 121.1° | 120.0° |
N2 | C20 | O4 | 125.9° | 120.0° |
C20 | N2 | C1 | 128.3° | 119.9° |
C20 | N2 | H21 | 115.8° | 120.1° |
N2 | C1 | C6 | 116.3° | 120.0° |
N2 | C1 | C2 | 125.0° | 120.1° |
C1 | N2 | H21 | 115.8° | 120.0° |
N4 | C14 | N3 | 123.6° | 123.1° |
N4 | C14 | O2 | 123.1° | 123.1° |
C14 | N4 | H15 | 120.0° | 120.0° |
C14 | N4 | H16 | 120.0° | 120.0° |
C6 | C1 | C2 | 118.6° | 119.9° |
C1 | C6 | C5 | 122.0° | 120.2° |
C1 | C6 | H18 | 119.0° | 119.9° |
C1 | C2 | C3 | 119.8° | 119.9° |
C1 | C2 | H20 | 120.1° | 120.0° |
N3 | C14 | O2 | 113.3° | 113.8° |
C14 | N3 | C9 | 109.5° | 108.2° |
C14 | O2 | C13 | 107.7° | 107.8° |
C6 | C5 | C9 | 117.8° | 119.7° |
C6 | C5 | C4 | 119.8° | 119.9° |
C5 | C6 | H18 | 119.0° | 119.9° |
C2 | C3 | C4 | 120.9° | 120.3° |
C2 | C3 | H19 | 119.5° | 119.9° |
C3 | C2 | H20 | 120.1° | 120.1° |
N3 | C9 | C5 | 108.8° | 110.7° |
N3 | C9 | C13 | 102.2° | 102.7° |
N3 | C9 | C8 | 110.2° | 111.0° |
O2 | C13 | C9 | 105.0° | 101.2° |
O2 | C13 | H10 | 110.6° | 111.1° |
O2 | C13 | H11 | 110.6° | 111.0° |
C9 | C5 | C4 | 122.3° | 120.5° |
C5 | C9 | C13 | 111.5° | 110.2° |
C5 | C9 | C8 | 110.0° | 111.5° |
C5 | C4 | C3 | 118.9° | 119.9° |
C5 | C4 | O1 | 122.5° | 120.9° |
C3 | C4 | O1 | 118.6° | 119.2° |
C4 | C3 | H19 | 119.6° | 119.9° |
C13 | C9 | C8 | 113.8° | 110.5° |
C9 | C13 | H10 | 110.6° | 111.1° |
C9 | C13 | H11 | 110.6° | 111.1° |
C9 | C8 | C12 | 120.2° | 120.6° |
C9 | C8 | C7 | 120.8° | 120.6° |
C4 | O1 | C7 | 118.9° | 120.5° |
C12 | C8 | C7 | 119.1° | 118.7° |
C8 | C12 | C11 | 120.3° | 119.1° |
C8 | C12 | H8 | 119.8° | 120.5° |
C8 | C7 | O1 | 124.1° | 120.8° |
C8 | C7 | C10 | 118.2° | 119.1° |
O1 | C7 | C10 | 117.6° | 120.0° |
C12 | C11 | C15 | 122.9° | 119.7° |
C12 | C11 | N1 | 118.2° | 120.5° |
C11 | C12 | H8 | 119.9° | 120.4° |
C7 | C10 | N1 | 121.4° | 120.8° |
C7 | C10 | H9 | 119.3° | 119.6° |
C18 | C19 | C15 | 126.0° | 122.3° |
C19 | C18 | C17 | 113.4° | 109.6° |
C19 | C18 | H5 | 108.5° | 109.4° |
C19 | C18 | H6 | 108.4° | 109.5° |
C18 | C19 | H7 | 117.0° | 118.8° |
C19 | C15 | C11 | 123.6° | 118.7° |
C19 | C15 | C16 | 116.1° | 122.6° |
C15 | C19 | H7 | 117.0° | 118.9° |
C15 | C11 | N1 | 118.8° | 119.7° |
C11 | C15 | C16 | 120.4° | 118.7° |
C11 | N1 | C10 | 122.8° | 121.8° |
N1 | C10 | H9 | 119.3° | 119.6° |
C18 | C17 | O3 | 112.6° | 108.5° |
C18 | C17 | H3 | 108.7° | 109.6° |
C18 | C17 | H4 | 108.7° | 109.8° |
C17 | C18 | H5 | 108.4° | 109.5° |
C17 | C18 | H6 | 108.5° | 109.4° |
C15 | C16 | O3 | 120.4° | 110.1° |
C15 | C16 | H1 | 106.7° | 109.4° |
C15 | C16 | H2 | 106.7° | 109.3° |
C17 | O3 | C16 | 112.4° | 113.1° |
O3 | C17 | H3 | 108.7° | 109.6° |
O3 | C17 | H4 | 108.7° | 109.6° |
O3 | C16 | H1 | 106.7° | 109.4° |
O3 | C16 | H2 | 106.7° | 109.3° |
H1 | C16 | H2 | 109.4° | 109.3° |
H3 | C17 | H4 | 109.5° | 109.7° |
H5 | C18 | H6 | 109.5° | 109.5° |
H10 | C13 | H11 | 109.5° | 111.0° |
H15 | N4 | H16 | 120.0° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CL1 | C23 | C22 | C24 | 179.8° | 179.7° |
CL1 | C23 | C22 | N5 | 180.0° | 180.0° |
CL1 | C23 | C24 | C25 | 179.9° | 179.7° |
CL1 | C23 | C24 | H23 | 0.2° | 0.2° |
CL1 | C23 | C22 | H24 | 0.1° | 0.2° |
C23 | C22 | N5 | H24 | 180.0° | 179.8° |
C22 | C23 | C24 | C25 | 0.1° | 0.0° |
C23 | C22 | N5 | C21 | 0.5° | 0.5° |
C22 | C23 | C24 | H23 | 179.9° | 180.0° |
C24 | C23 | C22 | N5 | 0.2° | 0.2° |
C23 | C24 | C25 | H23 | 180.0° | 180.0° |
C23 | C24 | C25 | C21 | 0.3° | 0.0° |
C23 | C24 | C25 | H22 | 179.7° | 179.9° |
C24 | C23 | C22 | H24 | 179.8° | 180.0° |
C22 | N5 | C21 | C25 | 0.8° | 0.5° |
C22 | N5 | C21 | C20 | 179.8° | 179.7° |
C24 | C25 | C21 | N5 | 0.7° | 0.3° |
C24 | C25 | C21 | H22 | 180.0° | 179.9° |
C24 | C25 | C21 | C20 | 179.6° | 180.0° |
N5 | C21 | C25 | C20 | 178.9° | 179.8° |
N5 | C21 | C20 | N2 | 31.4° | 0.2° |
N5 | C21 | C20 | O4 | 150.6° | 179.7° |
N5 | C21 | C25 | H22 | 179.4° | 179.8° |
C21 | N5 | C22 | H24 | 179.5° | 179.7° |
C25 | C21 | C20 | N2 | 147.6° | 180.0° |
C25 | C21 | C20 | O4 | 30.4° | 0.0° |
C21 | C25 | C24 | H23 | 179.7° | 180.0° |
C21 | C20 | N2 | O4 | 177.9° | 179.9° |
C21 | C20 | N2 | C1 | 175.9° | 175.4° |
C21 | C20 | N2 | H21 | 4.1° | 4.6° |
C20 | C21 | C25 | H22 | 0.4° | 0.0° |
C20 | N2 | C1 | H21 | 180.0° | 180.0° |
C20 | N2 | C1 | C6 | 167.2° | 144.9° |
C20 | N2 | C1 | C2 | 16.3° | 35.1° |
O4 | C20 | N2 | C1 | 6.2° | 4.6° |
O4 | C20 | N2 | H21 | 173.8° | 175.4° |
N2 | C1 | C6 | C2 | 176.7° | 180.0° |
N2 | C1 | C6 | C5 | 178.4° | 180.0° |
N2 | C1 | C2 | C3 | 177.8° | 179.8° |
N2 | C1 | C6 | H18 | 1.6° | 0.0° |
N2 | C1 | C2 | H20 | 2.2° | 0.1° |
N4 | C14 | N3 | O2 | 178.2° | 179.9° |
N4 | C14 | N3 | C9 | 178.9° | 179.5° |
N4 | C14 | O2 | C13 | 171.0° | 163.0° |
C14 | N4 | H15 | H16 | 180.0° | 179.9° |
C1 | C6 | C5 | H18 | 180.0° | 180.0° |
C6 | C1 | C2 | C3 | 1.4° | 0.2° |
C1 | C6 | C5 | C9 | 178.6° | 179.9° |
C1 | C6 | C5 | C4 | 1.0° | 0.1° |
C6 | C1 | C2 | H20 | 178.6° | 179.9° |
C6 | C1 | N2 | H21 | 12.8° | 35.1° |
C2 | C1 | C6 | C5 | 1.7° | 0.0° |
C1 | C2 | C3 | H20 | 180.0° | 179.8° |
C1 | C2 | C3 | C4 | 0.4° | 0.2° |
C2 | C1 | C6 | H18 | 178.3° | 180.0° |
C1 | C2 | C3 | H19 | 179.6° | 179.9° |
C2 | C1 | N2 | H21 | 163.7° | 144.9° |
N3 | C14 | O2 | C13 | 7.3° | 17.0° |
C14 | N3 | C9 | C5 | 107.0° | 132.4° |
C14 | N3 | C9 | C13 | 11.0° | 14.8° |
C14 | N3 | C9 | C8 | 132.3° | 103.2° |
N3 | C14 | N4 | H15 | 0.0° | 0.1° |
N3 | C14 | N4 | H16 | 180.0° | 180.0° |
O2 | C14 | N3 | C9 | 2.9° | 0.4° |
C14 | O2 | C13 | C9 | 13.8° | 24.3° |
C14 | O2 | C13 | H10 | 105.6° | 93.7° |
C14 | O2 | C13 | H11 | 133.0° | 142.3° |
O2 | C14 | N4 | H15 | 178.0° | 180.0° |
O2 | C14 | N4 | H16 | 2.0° | 0.0° |
C6 | C5 | C9 | N3 | 50.5° | 72.6° |
C6 | C5 | C9 | C4 | 179.6° | 179.8° |
C6 | C5 | C4 | C3 | 0.1° | 0.1° |
C6 | C5 | C9 | C13 | 61.5° | 40.2° |
C6 | C5 | C9 | C8 | 171.3° | 163.3° |
C6 | C5 | C4 | O1 | 178.9° | 179.7° |
C2 | C3 | C4 | C5 | 0.3° | 0.0° |
C2 | C3 | C4 | H19 | 180.0° | 179.9° |
C2 | C3 | C4 | O1 | 179.2° | 179.6° |
N3 | C9 | C13 | O2 | 14.6° | 23.1° |
N3 | C9 | C5 | C13 | 112.0° | 112.9° |
N3 | C9 | C5 | C8 | 120.8° | 124.1° |
N3 | C9 | C5 | C4 | 130.0° | 107.6° |
N3 | C9 | C13 | C8 | 118.8° | 118.4° |
N3 | C9 | C8 | C12 | 50.7° | 72.7° |
N3 | C9 | C8 | C7 | 127.4° | 107.3° |
N3 | C9 | C13 | H10 | 104.7° | 94.9° |
N3 | C9 | C13 | H11 | 133.9° | 140.9° |
O2 | C13 | C9 | C5 | 101.5° | 141.1° |
O2 | C13 | C9 | H10 | 119.3° | 118.0° |
O2 | C13 | C9 | H11 | 119.3° | 117.9° |
O2 | C13 | C9 | C8 | 133.4° | 95.3° |
O2 | C13 | H10 | H11 | 122.1° | 124.0° |
C9 | C5 | C4 | C3 | 179.6° | 179.9° |
C5 | C9 | C13 | C8 | 125.1° | 123.6° |
C9 | C5 | C4 | O1 | 1.5° | 0.5° |
C5 | C9 | C8 | C12 | 170.8° | 163.3° |
C5 | C9 | C8 | C7 | 7.4° | 16.6° |
C5 | C9 | C13 | H10 | 139.2° | 23.1° |
C5 | C9 | C13 | H11 | 17.8° | 101.1° |
C9 | C5 | C6 | H18 | 1.4° | 0.1° |
C5 | C4 | C3 | O1 | 178.9° | 179.6° |
C4 | C5 | C9 | C13 | 118.1° | 139.6° |
C4 | C5 | C9 | C8 | 9.1° | 16.5° |
C5 | C4 | O1 | C7 | 8.9° | 19.8° |
C4 | C5 | C6 | H18 | 179.0° | 179.9° |
C5 | C4 | C3 | H19 | 179.6° | 180.0° |
C3 | C4 | O1 | C7 | 169.9° | 160.6° |
C4 | C3 | C2 | H20 | 179.6° | 179.9° |
C13 | C9 | C8 | C12 | 63.3° | 40.4° |
C13 | C9 | C8 | C7 | 118.6° | 139.5° |
C9 | C13 | H10 | H11 | 122.1° | 124.2° |
C9 | C8 | C12 | C7 | 178.2° | 179.9° |
C9 | C8 | C7 | O1 | 2.1° | 0.3° |
C9 | C8 | C12 | C11 | 179.0° | 179.8° |
C9 | C8 | C7 | C10 | 178.8° | 180.0° |
C9 | C8 | C12 | H8 | 0.9° | 0.1° |
C8 | C9 | C13 | H10 | 14.1° | 146.7° |
C8 | C9 | C13 | H11 | 107.3° | 22.6° |
C4 | O1 | C7 | C8 | 10.8° | 19.7° |
C4 | O1 | C7 | C10 | 170.1° | 160.7° |
O1 | C4 | C3 | H19 | 0.7° | 0.4° |
C12 | C8 | C7 | O1 | 179.8° | 179.7° |
C8 | C12 | C11 | H8 | 180.0° | 179.9° |
C12 | C8 | C7 | C10 | 0.7° | 0.1° |
C8 | C12 | C11 | C15 | 179.7° | 180.0° |
C8 | C12 | C11 | N1 | 1.0° | 0.3° |
C8 | C7 | O1 | C10 | 179.1° | 179.6° |
C7 | C8 | C12 | C11 | 0.9° | 0.1° |
C8 | C7 | C10 | N1 | 0.7° | 0.2° |
C7 | C8 | C12 | H8 | 179.1° | 179.9° |
C8 | C7 | C10 | H9 | 179.4° | 179.8° |
O1 | C7 | C10 | N1 | 179.8° | 179.8° |
O1 | C7 | C10 | H9 | 0.2° | 0.2° |
C12 | C11 | C15 | C19 | 0.3° | 0.3° |
C12 | C11 | C15 | N1 | 178.6° | 179.7° |
C12 | C11 | N1 | C10 | 1.0° | 0.2° |
C12 | C11 | C15 | C16 | 179.0° | 179.7° |
C7 | C10 | N1 | C11 | 0.8° | 0.0° |
C7 | C10 | N1 | H9 | 180.0° | 180.0° |
C18 | C19 | C15 | H7 | 180.0° | 179.9° |
C18 | C19 | C15 | C11 | 179.7° | 179.6° |
C19 | C18 | C17 | H5 | 120.6° | 120.0° |
C19 | C18 | C17 | H6 | 120.6° | 120.1° |
C18 | C19 | C15 | C16 | 1.6° | 0.5° |
C19 | C18 | C17 | O3 | 37.2° | 48.1° |
C19 | C18 | C17 | H3 | 83.2° | 71.5° |
C19 | C18 | C17 | H4 | 157.7° | 167.9° |
C19 | C18 | H5 | H6 | 118.2° | 119.9° |
C19 | C15 | C11 | C16 | 178.7° | 180.0° |
C19 | C15 | C11 | N1 | 178.3° | 179.9° |
C15 | C19 | C18 | C17 | 12.9° | 16.7° |
C19 | C15 | C16 | O3 | 15.3° | 15.7° |
C19 | C15 | C16 | H1 | 136.9° | 135.9° |
C19 | C15 | C16 | H2 | 106.2° | 104.4° |
C15 | C19 | C18 | H5 | 133.5° | 136.7° |
C15 | C19 | C18 | H6 | 107.7° | 103.3° |
C15 | C11 | N1 | C10 | 179.7° | 179.9° |
C11 | C15 | C16 | O3 | 165.9° | 164.4° |
C11 | C15 | C16 | H1 | 44.4° | 44.2° |
C11 | C15 | C16 | H2 | 72.5° | 75.5° |
C11 | C15 | C19 | H7 | 0.3° | 0.4° |
C15 | C11 | C12 | H8 | 0.3° | 0.1° |
N1 | C11 | C15 | C16 | 0.4° | 0.0° |
N1 | C11 | C12 | H8 | 179.0° | 179.8° |
C11 | N1 | C10 | H9 | 179.2° | 180.0° |
C18 | C17 | O3 | H3 | 120.5° | 119.6° |
C18 | C17 | O3 | H4 | 120.5° | 119.9° |
C18 | C17 | O3 | C16 | 50.0° | 68.7° |
C18 | C17 | H3 | H4 | 118.6° | 120.7° |
C17 | C18 | H5 | H6 | 118.2° | 120.0° |
C17 | C18 | C19 | H7 | 167.1° | 163.3° |
C15 | C16 | O3 | C17 | 40.7° | 50.5° |
C15 | C16 | O3 | H1 | 121.6° | 120.2° |
C15 | C16 | O3 | H2 | 121.5° | 120.1° |
C15 | C16 | H1 | H2 | 115.0° | 119.7° |
C16 | C15 | C19 | H7 | 178.4° | 179.6° |
C17 | O3 | C16 | H1 | 162.3° | 170.7° |
C17 | O3 | C16 | H2 | 80.8° | 69.7° |
O3 | C17 | H3 | H4 | 118.5° | 120.4° |
O3 | C17 | C18 | H5 | 157.8° | 168.1° |
O3 | C17 | C18 | H6 | 83.3° | 72.0° |
O3 | C16 | H1 | H2 | 115.1° | 119.7° |
C16 | O3 | C17 | H3 | 70.4° | 51.0° |
C16 | O3 | C17 | H4 | 170.5° | 171.4° |
H3 | C17 | C18 | H5 | 37.4° | 48.4° |
H3 | C17 | C18 | H6 | 156.2° | 168.4° |
H4 | C17 | C18 | H5 | 81.7° | 72.1° |
H4 | C17 | C18 | H6 | 37.1° | 47.8° |
H5 | C18 | C19 | H7 | 46.6° | 43.3° |
H6 | C18 | C19 | H7 | 72.3° | 76.6° |
H19 | C3 | C2 | H20 | 0.4° | 0.1° |
H22 | C25 | C24 | H23 | 0.3° | 0.0° |