5UJ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CL | C | sing | 1.74Å | 1.74Å | |
C5 | C | doub | 1.38Å | 1.38Å | Aromatic |
C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
CL1 | C4 | sing | 1.74Å | 1.74Å | |
C | C1 | sing | 1.38Å | 1.38Å | Aromatic |
C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
C2 | C6 | sing | 1.51Å | 1.51Å | |
C6 | C7 | sing | 1.53Å | 1.53Å | |
C6 | C22 | sing | 1.53Å | 1.53Å | |
C7 | C8 | sing | 1.53Å | 1.52Å | |
C22 | C21 | sing | 1.53Å | 1.53Å | |
C8 | N | sing | 1.47Å | 1.46Å | |
C21 | N | sing | 1.47Å | 1.47Å | |
N | C9 | sing | 1.47Å | 1.47Å | |
C9 | C10 | sing | 1.53Å | 1.52Å | |
C10 | C11 | sing | 1.51Å | 1.51Å | |
C11 | C13 | sing | 1.40Å | 1.41Å | Aromatic |
C11 | C12 | doub | 1.35Å | 1.37Å | Aromatic |
C13 | N2 | doub | 1.31Å | 1.32Å | Aromatic |
C12 | N1 | sing | 1.36Å | 1.35Å | Aromatic |
N2 | N1 | sing | 1.40Å | 1.36Å | Aromatic |
N1 | C14 | sing | 1.40Å | 1.42Å | |
N4 | C19 | doub | 1.30Å | 1.31Å | |
N4 | C18 | sing | 1.35Å | 1.38Å | |
C14 | C18 | doub | 1.40Å | 1.41Å | Aromatic |
C14 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
C19 | N5 | sing | 1.36Å | 1.35Å | |
C18 | C17 | sing | 1.41Å | 1.40Å | Aromatic |
N3 | C15 | doub | 1.32Å | 1.34Å | Aromatic |
N5 | C20 | sing | 1.35Å | 1.35Å | |
C17 | C20 | sing | 1.47Å | 1.46Å | |
C17 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
C20 | O | doub | 1.22Å | 1.23Å | |
C5 | H1 | sing | 1.08Å | 1.08Å | |
C6 | H2 | sing | 1.09Å | 1.10Å | |
C3 | H3 | sing | 1.08Å | 1.08Å | |
C1 | H4 | sing | 1.08Å | 1.08Å | |
C16 | H5 | sing | 1.08Å | 1.08Å | |
C15 | H6 | sing | 1.08Å | 1.08Å | |
N5 | H7 | sing | 0.97Å | 1.00Å | |
C19 | H8 | sing | 1.08Å | 1.08Å | |
C12 | H9 | sing | 1.08Å | 1.08Å | |
C13 | H10 | sing | 1.08Å | 1.08Å | |
C10 | H11 | sing | 1.09Å | 1.10Å | |
C10 | H12 | sing | 1.09Å | 1.10Å | |
C9 | H13 | sing | 1.09Å | 1.10Å | |
C9 | H14 | sing | 1.09Å | 1.10Å | |
C8 | H16 | sing | 1.09Å | 1.10Å | |
C8 | H17 | sing | 1.09Å | 1.10Å | |
C7 | H18 | sing | 1.09Å | 1.10Å | |
C7 | H19 | sing | 1.09Å | 1.10Å | |
C21 | H20 | sing | 1.09Å | 1.10Å | |
C21 | H21 | sing | 1.09Å | 1.10Å | |
C22 | H22 | sing | 1.09Å | 1.10Å | |
C22 | H23 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CL | C | C5 | 119.0° | 120.0° |
CL | C | C1 | 118.9° | 120.0° |
C | C5 | C4 | 117.5° | 120.0° |
C5 | C | C1 | 122.1° | 119.9° |
C | C5 | H1 | 121.2° | 120.0° |
C5 | C4 | CL1 | 119.0° | 120.0° |
C5 | C4 | C3 | 122.1° | 120.0° |
C4 | C5 | H1 | 121.3° | 120.0° |
CL1 | C4 | C3 | 118.9° | 120.0° |
C | C1 | C2 | 119.7° | 120.0° |
C | C1 | H4 | 120.2° | 120.0° |
C4 | C3 | C2 | 119.6° | 120.0° |
C4 | C3 | H3 | 120.2° | 120.1° |
C1 | C2 | C3 | 119.1° | 120.0° |
C1 | C2 | C6 | 120.3° | 120.0° |
C2 | C1 | H4 | 120.2° | 120.0° |
C3 | C2 | C6 | 120.6° | 120.0° |
C2 | C3 | H3 | 120.2° | 120.0° |
C2 | C6 | C7 | 112.3° | 109.5° |
C2 | C6 | C22 | 113.5° | 109.5° |
C2 | C6 | H2 | 107.3° | 109.6° |
C7 | C6 | C22 | 109.1° | 109.2° |
C6 | C7 | C8 | 110.9° | 109.3° |
C7 | C6 | H2 | 107.2° | 109.5° |
C6 | C7 | H18 | 109.1° | 109.5° |
C6 | C7 | H19 | 109.1° | 109.6° |
C6 | C22 | C21 | 110.9° | 109.3° |
C22 | C6 | H2 | 107.2° | 109.5° |
C6 | C22 | H22 | 109.1° | 109.5° |
C6 | C22 | H23 | 109.1° | 109.5° |
C7 | C8 | N | 111.0° | 109.5° |
C7 | C8 | H16 | 109.1° | 109.5° |
C7 | C8 | H17 | 109.1° | 109.4° |
C8 | C7 | H18 | 109.1° | 109.5° |
C8 | C7 | H19 | 109.1° | 109.5° |
C22 | C21 | N | 111.0° | 109.5° |
C22 | C21 | H20 | 109.1° | 109.4° |
C22 | C21 | H21 | 109.1° | 109.4° |
C21 | C22 | H22 | 109.1° | 109.5° |
C21 | C22 | H23 | 109.1° | 109.5° |
C8 | N | C21 | 108.9° | 111.2° |
C8 | N | C9 | 110.4° | 111.0° |
N | C8 | H16 | 109.1° | 109.5° |
N | C8 | H17 | 109.1° | 109.5° |
C21 | N | C9 | 111.8° | 111.0° |
N | C21 | H20 | 109.1° | 109.5° |
N | C21 | H21 | 109.1° | 109.5° |
N | C9 | C10 | 114.6° | 109.5° |
N | C9 | H13 | 108.2° | 109.4° |
N | C9 | H14 | 108.2° | 109.5° |
C9 | C10 | C11 | 112.0° | 109.5° |
C9 | C10 | H11 | 108.8° | 109.4° |
C9 | C10 | H12 | 108.8° | 109.5° |
C10 | C9 | H13 | 108.2° | 109.4° |
C10 | C9 | H14 | 108.2° | 109.5° |
C10 | C11 | C13 | 128.9° | 126.0° |
C10 | C11 | C12 | 127.2° | 126.0° |
C11 | C10 | H11 | 108.8° | 109.5° |
C11 | C10 | H12 | 108.8° | 109.5° |
C13 | C11 | C12 | 103.9° | 108.0° |
C11 | C13 | N2 | 112.5° | 108.4° |
C11 | C13 | H10 | 123.8° | 125.8° |
C11 | C12 | N1 | 107.5° | 107.6° |
C11 | C12 | H9 | 126.3° | 126.2° |
C13 | N2 | N1 | 104.2° | 108.3° |
N2 | C13 | H10 | 123.8° | 125.8° |
C12 | N1 | N2 | 111.9° | 107.8° |
C12 | N1 | C14 | 127.8° | 126.1° |
N1 | C12 | H9 | 126.3° | 126.2° |
N2 | N1 | C14 | 120.1° | 126.1° |
N1 | C14 | C18 | 119.7° | 120.0° |
N1 | C14 | N3 | 114.6° | 120.0° |
C19 | N4 | C18 | 116.1° | 121.5° |
N4 | C19 | N5 | 125.1° | 123.5° |
N4 | C19 | H8 | 117.4° | 118.2° |
N4 | C18 | C14 | 122.7° | 122.5° |
N4 | C18 | C17 | 122.4° | 119.0° |
C18 | C14 | N3 | 125.2° | 120.0° |
C14 | C18 | C17 | 114.9° | 118.5° |
C14 | N3 | C15 | 116.9° | 122.7° |
C19 | N5 | C20 | 122.8° | 120.6° |
C19 | N5 | H7 | 118.6° | 119.7° |
N5 | C19 | H8 | 117.4° | 118.3° |
C18 | C17 | C20 | 118.5° | 118.2° |
C18 | C17 | C16 | 121.0° | 118.9° |
N3 | C15 | C16 | 124.1° | 121.5° |
N3 | C15 | H6 | 118.0° | 119.3° |
N5 | C20 | C17 | 115.1° | 117.2° |
N5 | C20 | O | 121.2° | 121.4° |
C20 | N5 | H7 | 118.6° | 119.8° |
C20 | C17 | C16 | 120.5° | 122.9° |
C17 | C20 | O | 123.7° | 121.4° |
C17 | C16 | C15 | 117.8° | 118.5° |
C17 | C16 | H5 | 121.1° | 120.7° |
C15 | C16 | H5 | 121.1° | 120.8° |
C16 | C15 | H6 | 117.9° | 119.2° |
H11 | C10 | H12 | 109.5° | 109.5° |
H13 | C9 | H14 | 109.5° | 109.5° |
H16 | C8 | H17 | 109.5° | 109.5° |
H18 | C7 | H19 | 109.5° | 109.5° |
H20 | C21 | H21 | 109.5° | 109.5° |
H22 | C22 | H23 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CL | C | C5 | C1 | 179.3° | 179.9° |
CL | C | C5 | C4 | 179.3° | 180.0° |
CL | C | C1 | C2 | 178.9° | 180.0° |
CL | C | C5 | H1 | 0.7° | 0.1° |
CL | C | C1 | H4 | 1.0° | 0.1° |
C | C5 | C4 | H1 | 180.0° | 179.9° |
C | C5 | C4 | CL1 | 179.6° | 179.7° |
C | C5 | C4 | C3 | 0.1° | 0.1° |
C5 | C | C1 | C2 | 0.4° | 0.1° |
C5 | C | C1 | H4 | 179.6° | 180.0° |
C5 | C4 | CL1 | C3 | 179.5° | 179.8° |
C4 | C5 | C | C1 | 0.0° | 0.1° |
C5 | C4 | C3 | C2 | 0.3° | 0.1° |
C5 | C4 | C3 | H3 | 179.7° | 180.0° |
CL1 | C4 | C3 | C2 | 179.2° | 179.7° |
CL1 | C4 | C5 | H1 | 0.4° | 0.2° |
CL1 | C4 | C3 | H3 | 0.8° | 0.2° |
C | C1 | C2 | H4 | 180.0° | 180.0° |
C | C1 | C2 | C3 | 0.7° | 0.0° |
C | C1 | C2 | C6 | 177.1° | 179.9° |
C1 | C | C5 | H1 | 180.0° | 180.0° |
C4 | C3 | C2 | C1 | 0.7° | 0.0° |
C4 | C3 | C2 | H3 | 180.0° | 180.0° |
C4 | C3 | C2 | C6 | 177.1° | 179.9° |
C3 | C4 | C5 | H1 | 179.9° | 180.0° |
C1 | C2 | C3 | C6 | 177.8° | 179.9° |
C1 | C2 | C6 | C7 | 85.0° | 60.0° |
C1 | C2 | C6 | C22 | 150.7° | 59.7° |
C1 | C2 | C6 | H2 | 32.5° | 179.9° |
C1 | C2 | C3 | H3 | 179.3° | 180.0° |
C3 | C2 | C6 | C7 | 92.8° | 120.0° |
C3 | C2 | C6 | C22 | 31.5° | 120.3° |
C3 | C2 | C6 | H2 | 149.7° | 0.2° |
C3 | C2 | C1 | H4 | 179.3° | 180.0° |
C2 | C6 | C7 | C22 | 126.7° | 119.9° |
C2 | C6 | C7 | H2 | 117.6° | 120.2° |
C2 | C6 | C22 | H2 | 118.2° | 120.2° |
C2 | C6 | C7 | C8 | 179.9° | 177.5° |
C2 | C6 | C22 | C21 | 179.0° | 177.6° |
C6 | C2 | C3 | H3 | 2.9° | 0.0° |
C6 | C2 | C1 | H4 | 2.9° | 0.0° |
C2 | C6 | C7 | H18 | 59.9° | 57.6° |
C2 | C6 | C7 | H19 | 59.7° | 62.5° |
C2 | C6 | C22 | H22 | 60.8° | 62.5° |
C2 | C6 | C22 | H23 | 58.7° | 57.6° |
C7 | C6 | C22 | H2 | 115.7° | 119.9° |
C6 | C7 | C8 | H18 | 120.2° | 119.9° |
C6 | C7 | C8 | H19 | 120.2° | 120.0° |
C7 | C6 | C22 | C21 | 53.0° | 57.7° |
C6 | C7 | C8 | N | 58.9° | 59.1° |
C6 | C7 | C8 | H16 | 179.2° | 60.9° |
C6 | C7 | C8 | H17 | 61.3° | 179.2° |
C6 | C7 | H18 | H19 | 119.4° | 120.2° |
C7 | C6 | C22 | H22 | 173.2° | 177.6° |
C7 | C6 | C22 | H23 | 67.3° | 62.3° |
C22 | C6 | C7 | C8 | 53.4° | 57.6° |
C6 | C22 | C21 | H22 | 120.2° | 120.0° |
C6 | C22 | C21 | H23 | 120.2° | 119.9° |
C6 | C22 | C21 | N | 58.0° | 59.2° |
C22 | C6 | C7 | H18 | 66.8° | 62.3° |
C22 | C6 | C7 | H19 | 173.6° | 177.6° |
C6 | C22 | C21 | H20 | 62.3° | 179.2° |
C6 | C22 | C21 | H21 | 178.2° | 60.9° |
C6 | C22 | H22 | H23 | 119.3° | 120.1° |
C7 | C8 | N | H16 | 120.3° | 120.0° |
C7 | C8 | N | H17 | 120.2° | 120.0° |
C7 | C8 | N | C21 | 61.8° | 61.7° |
C7 | C8 | N | C9 | 175.1° | 174.1° |
C8 | C7 | C6 | H2 | 62.3° | 62.3° |
C7 | C8 | H16 | H17 | 119.3° | 120.0° |
C8 | C7 | H18 | H19 | 119.4° | 120.0° |
C22 | C21 | N | C8 | 61.3° | 61.7° |
C22 | C21 | N | H20 | 120.2° | 120.0° |
C22 | C21 | N | H21 | 120.2° | 120.0° |
C22 | C21 | N | C9 | 176.4° | 174.1° |
C21 | C22 | C6 | H2 | 62.8° | 62.3° |
C22 | C21 | H20 | H21 | 119.3° | 119.9° |
C21 | C22 | H22 | H23 | 119.3° | 120.1° |
C8 | N | C21 | C9 | 122.3° | 124.1° |
C8 | N | C9 | C10 | 167.9° | 170.0° |
C8 | N | C9 | H13 | 71.4° | 70.1° |
C8 | N | C9 | H14 | 47.1° | 50.0° |
N | C8 | H16 | H17 | 119.3° | 120.0° |
N | C8 | C7 | H18 | 61.3° | 60.8° |
N | C8 | C7 | H19 | 179.1° | 179.2° |
C8 | N | C21 | H20 | 58.9° | 178.3° |
C8 | N | C21 | H21 | 178.5° | 58.2° |
C21 | N | C9 | C10 | 46.4° | 65.7° |
C21 | N | C9 | H13 | 167.2° | 54.2° |
C21 | N | C9 | H14 | 74.3° | 174.2° |
C21 | N | C8 | H16 | 177.9° | 58.3° |
C21 | N | C8 | H17 | 58.4° | 178.3° |
N | C21 | H20 | H21 | 119.3° | 120.0° |
N | C21 | C22 | H22 | 178.2° | 179.1° |
N | C21 | C22 | H23 | 62.3° | 60.8° |
N | C9 | C10 | H13 | 120.8° | 119.9° |
N | C9 | C10 | H14 | 120.8° | 120.1° |
N | C9 | C10 | C11 | 165.9° | 180.0° |
N | C9 | C10 | H11 | 73.7° | 60.1° |
N | C9 | C10 | H12 | 45.5° | 59.9° |
N | C9 | H13 | H14 | 117.7° | 120.0° |
C9 | N | C8 | H16 | 54.8° | 65.8° |
C9 | N | C8 | H17 | 64.7° | 54.1° |
C9 | N | C21 | H20 | 63.3° | 54.2° |
C9 | N | C21 | H21 | 56.2° | 65.9° |
C9 | C10 | C11 | H11 | 120.4° | 119.9° |
C9 | C10 | C11 | H12 | 120.4° | 120.0° |
C9 | C10 | C11 | C13 | 94.3° | 90.0° |
C9 | C10 | C11 | C12 | 83.5° | 90.0° |
C9 | C10 | H11 | H12 | 118.8° | 120.0° |
C10 | C9 | H13 | H14 | 117.6° | 120.0° |
C10 | C11 | C13 | C12 | 178.1° | 180.0° |
C10 | C11 | C13 | N2 | 177.8° | 180.0° |
C10 | C11 | C12 | N1 | 177.5° | 179.8° |
C10 | C11 | C12 | H9 | 2.5° | 0.2° |
C10 | C11 | C13 | H10 | 2.2° | 0.2° |
C11 | C10 | H11 | H12 | 118.9° | 120.0° |
C11 | C10 | C9 | H13 | 45.2° | 60.0° |
C11 | C10 | C9 | H14 | 73.3° | 60.0° |
C11 | C13 | N2 | H10 | 180.0° | 179.9° |
C13 | C11 | C12 | N1 | 0.7° | 0.2° |
C11 | C13 | N2 | N1 | 0.1° | 0.1° |
C13 | C11 | C12 | H9 | 179.3° | 179.8° |
C13 | C11 | C10 | H11 | 145.3° | 150.0° |
C13 | C11 | C10 | H12 | 26.1° | 30.0° |
C12 | C11 | C13 | N2 | 0.3° | 0.0° |
C11 | C12 | N1 | H9 | 180.0° | 180.0° |
C11 | C12 | N1 | N2 | 0.8° | 0.2° |
C11 | C12 | N1 | C14 | 174.8° | 180.0° |
C12 | C11 | C13 | H10 | 179.7° | 179.9° |
C12 | C11 | C10 | H11 | 36.9° | 30.0° |
C12 | C11 | C10 | H12 | 156.2° | 150.0° |
C13 | N2 | N1 | C12 | 0.6° | 0.2° |
C13 | N2 | N1 | C14 | 175.4° | 180.0° |
C12 | N1 | N2 | C14 | 176.0° | 179.7° |
C12 | N1 | C14 | C18 | 4.1° | 155.0° |
C12 | N1 | C14 | N3 | 168.4° | 25.0° |
N2 | N1 | C14 | C18 | 179.4° | 25.3° |
N2 | N1 | C14 | N3 | 6.9° | 154.7° |
N2 | N1 | C12 | H9 | 179.2° | 179.7° |
N1 | N2 | C13 | H10 | 179.9° | 180.0° |
N1 | C14 | C18 | N4 | 14.4° | 0.1° |
N1 | C14 | C18 | N3 | 171.6° | 180.0° |
N1 | C14 | C18 | C17 | 167.0° | 180.0° |
N1 | C14 | N3 | C15 | 168.1° | 180.0° |
C14 | N1 | C12 | H9 | 5.2° | 0.0° |
C19 | N4 | C18 | C14 | 178.9° | 179.7° |
N4 | C19 | N5 | H8 | 180.0° | 179.9° |
C19 | N4 | C18 | C17 | 0.4° | 0.2° |
N4 | C19 | N5 | C20 | 0.6° | 0.0° |
N4 | C19 | N5 | H7 | 179.4° | 180.0° |
N4 | C18 | C14 | C17 | 178.6° | 180.0° |
N4 | C18 | C14 | N3 | 174.0° | 180.0° |
C18 | N4 | C19 | N5 | 0.8° | 0.2° |
N4 | C18 | C17 | C20 | 1.8° | 0.0° |
N4 | C18 | C17 | C16 | 176.5° | 180.0° |
C18 | N4 | C19 | H8 | 179.2° | 179.7° |
C18 | C14 | N3 | C15 | 3.9° | 0.0° |
C14 | C18 | C17 | C20 | 179.7° | 180.0° |
C14 | C18 | C17 | C16 | 2.0° | 0.0° |
N3 | C14 | C18 | C17 | 4.6° | 0.0° |
C14 | N3 | C15 | C16 | 0.5° | 0.0° |
C14 | N3 | C15 | H6 | 179.5° | 180.0° |
C19 | N5 | C20 | H7 | 180.0° | 180.0° |
C19 | N5 | C20 | C17 | 0.8° | 0.3° |
C19 | N5 | C20 | O | 177.1° | 179.9° |
C18 | C17 | C20 | N5 | 1.9° | 0.3° |
C18 | C17 | C20 | C16 | 178.3° | 180.0° |
C18 | C17 | C16 | C15 | 0.8° | 0.0° |
C18 | C17 | C20 | O | 175.9° | 180.0° |
C18 | C17 | C16 | H5 | 179.2° | 180.0° |
N3 | C15 | C16 | C17 | 1.7° | 0.0° |
N3 | C15 | C16 | H6 | 180.0° | 180.0° |
N3 | C15 | C16 | H5 | 178.3° | 180.0° |
N5 | C20 | C17 | O | 177.8° | 179.8° |
N5 | C20 | C17 | C16 | 176.4° | 179.7° |
C20 | N5 | C19 | H8 | 179.4° | 180.0° |
C20 | C17 | C16 | C15 | 177.4° | 180.0° |
C20 | C17 | C16 | H5 | 2.6° | 0.0° |
C17 | C20 | N5 | H7 | 179.2° | 179.7° |
C17 | C16 | C15 | H5 | 180.0° | 180.0° |
C16 | C17 | C20 | O | 5.8° | 0.0° |
C17 | C16 | C15 | H6 | 178.3° | 180.0° |
O | C20 | N5 | H7 | 2.9° | 0.1° |
H2 | C6 | C7 | H18 | 177.4° | 177.8° |
H2 | C6 | C7 | H19 | 57.8° | 57.7° |
H2 | C6 | C22 | H22 | 57.5° | 57.7° |
H2 | C6 | C22 | H23 | 177.0° | 177.8° |
H5 | C16 | C15 | H6 | 1.7° | 0.1° |
H7 | N5 | C19 | H8 | 0.6° | 0.0° |
H11 | C10 | C9 | H13 | 165.6° | 180.0° |
H11 | C10 | C9 | H14 | 47.1° | 60.0° |
H12 | C10 | C9 | H13 | 75.2° | 60.0° |
H12 | C10 | C9 | H14 | 166.3° | 180.0° |
H16 | C8 | C7 | H18 | 59.0° | 179.2° |
H16 | C8 | C7 | H19 | 60.7° | 59.1° |
H17 | C8 | C7 | H18 | 178.5° | 59.3° |
H17 | C8 | C7 | H19 | 58.9° | 60.8° |
H20 | C21 | C22 | H22 | 57.9° | 60.8° |
H20 | C21 | C22 | H23 | 177.5° | 59.2° |
H21 | C21 | C22 | H22 | 61.6° | 59.1° |
H21 | C21 | C22 | H23 | 57.9° | 179.2° |