5UO
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CL | C14 | sing | 1.74Å | 1.74Å | |
C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
C16 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
C11 | C10 | sing | 1.51Å | 1.51Å | |
C10 | C17 | sing | 1.53Å | 1.52Å | |
C10 | C9 | sing | 1.53Å | 1.53Å | |
C17 | C18 | sing | 1.53Å | 1.52Å | |
C9 | C8 | sing | 1.53Å | 1.52Å | |
C18 | N4 | sing | 1.47Å | 1.46Å | |
N4 | C8 | sing | 1.47Å | 1.47Å | |
N4 | C7 | sing | 1.47Å | 1.47Å | |
C7 | C6 | sing | 1.53Å | 1.52Å | |
C6 | C5 | sing | 1.51Å | 1.51Å | |
C5 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
C5 | C19 | doub | 1.35Å | 1.38Å | Aromatic |
C4 | N3 | doub | 1.31Å | 1.32Å | Aromatic |
C19 | N2 | sing | 1.36Å | 1.35Å | Aromatic |
N3 | N2 | sing | 1.40Å | 1.37Å | Aromatic |
N2 | C3 | sing | 1.40Å | 1.42Å | |
N1 | C1 | doub | 1.30Å | 1.31Å | |
N1 | C2 | sing | 1.35Å | 1.37Å | |
C3 | C2 | doub | 1.40Å | 1.42Å | Aromatic |
C3 | N5 | sing | 1.32Å | 1.33Å | Aromatic |
C1 | N | sing | 1.36Å | 1.35Å | |
C2 | C22 | sing | 1.41Å | 1.40Å | Aromatic |
N5 | C20 | doub | 1.32Å | 1.34Å | Aromatic |
N | C | sing | 1.36Å | 1.35Å | |
C22 | C | sing | 1.47Å | 1.46Å | |
C22 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
C20 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
C | O | doub | 1.22Å | 1.22Å | |
C1 | H1 | sing | 1.08Å | 1.08Å | |
C4 | H2 | sing | 1.08Å | 1.08Å | |
C6 | H3 | sing | 1.09Å | 1.10Å | |
C6 | H4 | sing | 1.09Å | 1.10Å | |
C9 | H5 | sing | 1.09Å | 1.10Å | |
C9 | H6 | sing | 1.09Å | 1.10Å | |
C10 | H7 | sing | 1.09Å | 1.10Å | |
C12 | H8 | sing | 1.08Å | 1.08Å | |
C13 | H9 | sing | 1.08Å | 1.08Å | |
C18 | H10 | sing | 1.09Å | 1.10Å | |
C18 | H11 | sing | 1.09Å | 1.10Å | |
C19 | H12 | sing | 1.08Å | 1.08Å | |
C20 | H13 | sing | 1.08Å | 1.08Å | |
C21 | H14 | sing | 1.08Å | 1.08Å | |
C7 | H15 | sing | 1.09Å | 1.10Å | |
C7 | H16 | sing | 1.09Å | 1.10Å | |
C8 | H17 | sing | 1.09Å | 1.10Å | |
C8 | H18 | sing | 1.09Å | 1.10Å | |
C15 | H19 | sing | 1.08Å | 1.08Å | |
C16 | H20 | sing | 1.08Å | 1.08Å | |
C17 | H21 | sing | 1.09Å | 1.10Å | |
C17 | H22 | sing | 1.09Å | 1.10Å | |
N | H24 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CL | C14 | C15 | 119.4° | 120.0° |
CL | C14 | C13 | 119.4° | 120.0° |
C15 | C14 | C13 | 121.2° | 120.0° |
C14 | C15 | C16 | 119.1° | 120.0° |
C14 | C15 | H19 | 120.4° | 120.0° |
C14 | C13 | C12 | 119.1° | 120.0° |
C14 | C13 | H9 | 120.4° | 119.9° |
C15 | C16 | C11 | 121.2° | 120.0° |
C16 | C15 | H19 | 120.5° | 120.0° |
C15 | C16 | H20 | 119.4° | 120.0° |
C13 | C12 | C11 | 121.1° | 120.0° |
C13 | C12 | H8 | 119.4° | 120.0° |
C12 | C13 | H9 | 120.5° | 120.1° |
C16 | C11 | C12 | 118.3° | 120.1° |
C16 | C11 | C10 | 120.8° | 120.0° |
C11 | C16 | H20 | 119.4° | 120.0° |
C12 | C11 | C10 | 121.0° | 120.0° |
C11 | C12 | H8 | 119.4° | 120.0° |
C11 | C10 | C17 | 113.1° | 109.5° |
C11 | C10 | C9 | 113.2° | 109.6° |
C11 | C10 | H7 | 107.1° | 109.5° |
C17 | C10 | C9 | 109.0° | 109.2° |
C10 | C17 | C18 | 111.0° | 109.3° |
C17 | C10 | H7 | 107.0° | 109.5° |
C10 | C17 | H21 | 109.1° | 109.5° |
C10 | C17 | H22 | 109.1° | 109.5° |
C10 | C9 | C8 | 111.0° | 109.3° |
C10 | C9 | H5 | 109.1° | 109.5° |
C10 | C9 | H6 | 109.1° | 109.5° |
C9 | C10 | H7 | 107.0° | 109.5° |
C17 | C18 | N4 | 111.1° | 109.5° |
C17 | C18 | H10 | 109.1° | 109.5° |
C17 | C18 | H11 | 109.1° | 109.5° |
C18 | C17 | H21 | 109.1° | 109.5° |
C18 | C17 | H22 | 109.1° | 109.5° |
C9 | C8 | N4 | 111.1° | 109.5° |
C8 | C9 | H5 | 109.1° | 109.5° |
C8 | C9 | H6 | 109.1° | 109.6° |
C9 | C8 | H17 | 109.0° | 109.4° |
C9 | C8 | H18 | 109.1° | 109.5° |
C18 | N4 | C8 | 109.1° | 111.2° |
C18 | N4 | C7 | 110.8° | 111.0° |
N4 | C18 | H10 | 109.1° | 109.4° |
N4 | C18 | H11 | 109.0° | 109.4° |
C8 | N4 | C7 | 111.2° | 111.0° |
N4 | C8 | H17 | 109.1° | 109.5° |
N4 | C8 | H18 | 109.0° | 109.4° |
N4 | C7 | C6 | 113.7° | 109.4° |
N4 | C7 | H15 | 108.4° | 109.5° |
N4 | C7 | H16 | 108.4° | 109.5° |
C7 | C6 | C5 | 112.1° | 109.4° |
C7 | C6 | H3 | 108.8° | 109.5° |
C7 | C6 | H4 | 108.8° | 109.5° |
C6 | C7 | H15 | 108.4° | 109.5° |
C6 | C7 | H16 | 108.4° | 109.5° |
C6 | C5 | C4 | 128.1° | 126.0° |
C6 | C5 | C19 | 127.6° | 126.1° |
C5 | C6 | H3 | 108.8° | 109.4° |
C5 | C6 | H4 | 108.8° | 109.5° |
C4 | C5 | C19 | 104.2° | 107.9° |
C5 | C4 | N3 | 112.3° | 108.4° |
C5 | C4 | H2 | 123.9° | 125.8° |
C5 | C19 | N2 | 107.3° | 107.6° |
C5 | C19 | H12 | 126.4° | 126.1° |
C4 | N3 | N2 | 104.8° | 108.3° |
N3 | C4 | H2 | 123.8° | 125.8° |
C19 | N2 | N3 | 111.4° | 107.8° |
C19 | N2 | C3 | 127.6° | 126.0° |
N2 | C19 | H12 | 126.3° | 126.3° |
N3 | N2 | C3 | 120.9° | 126.1° |
N2 | C3 | C2 | 122.4° | 120.0° |
N2 | C3 | N5 | 112.8° | 120.1° |
C1 | N1 | C2 | 115.9° | 121.5° |
N1 | C1 | N | 125.1° | 123.5° |
N1 | C1 | H1 | 117.4° | 118.3° |
N1 | C2 | C3 | 122.2° | 122.5° |
N1 | C2 | C22 | 122.7° | 119.0° |
C2 | C3 | N5 | 124.2° | 119.9° |
C3 | C2 | C22 | 115.1° | 118.5° |
C3 | N5 | C20 | 117.7° | 122.6° |
C1 | N | C | 123.1° | 120.6° |
N | C1 | H1 | 117.5° | 118.3° |
C1 | N | H24 | 118.5° | 119.8° |
C2 | C22 | C | 118.5° | 118.2° |
C2 | C22 | C21 | 121.3° | 118.9° |
N5 | C20 | C21 | 124.0° | 121.5° |
N5 | C20 | H13 | 118.0° | 119.2° |
N | C | C22 | 114.6° | 117.2° |
N | C | O | 122.6° | 121.4° |
C | N | H24 | 118.4° | 119.7° |
C | C22 | C21 | 120.2° | 122.9° |
C22 | C | O | 122.6° | 121.4° |
C22 | C21 | C20 | 117.6° | 118.6° |
C22 | C21 | H14 | 121.2° | 120.8° |
C21 | C20 | H13 | 118.0° | 119.3° |
C20 | C21 | H14 | 121.2° | 120.7° |
H3 | C6 | H4 | 109.5° | 109.5° |
H5 | C9 | H6 | 109.4° | 109.4° |
H10 | C18 | H11 | 109.5° | 109.5° |
H15 | C7 | H16 | 109.5° | 109.5° |
H17 | C8 | H18 | 109.5° | 109.5° |
H21 | C17 | H22 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CL | C14 | C15 | C13 | 179.7° | 179.8° |
CL | C14 | C15 | C16 | 179.6° | 180.0° |
CL | C14 | C13 | C12 | 179.7° | 179.7° |
CL | C14 | C13 | H9 | 0.3° | 0.2° |
CL | C14 | C15 | H19 | 0.4° | 0.2° |
C14 | C15 | C16 | H19 | 180.0° | 179.8° |
C15 | C14 | C13 | C12 | 0.0° | 0.0° |
C14 | C15 | C16 | C11 | 0.1° | 0.5° |
C15 | C14 | C13 | H9 | 180.0° | 180.0° |
C14 | C15 | C16 | H20 | 179.9° | 180.0° |
C13 | C14 | C15 | C16 | 0.0° | 0.3° |
C14 | C13 | C12 | H9 | 180.0° | 179.9° |
C14 | C13 | C12 | C11 | 0.0° | 0.0° |
C14 | C13 | C12 | H8 | 180.0° | 180.0° |
C13 | C14 | C15 | H19 | 180.0° | 180.0° |
C15 | C16 | C11 | H20 | 180.0° | 179.5° |
C15 | C16 | C11 | C12 | 0.1° | 0.5° |
C15 | C16 | C11 | C10 | 179.7° | 179.8° |
C13 | C12 | C11 | C16 | 0.0° | 0.3° |
C13 | C12 | C11 | H8 | 180.0° | 180.0° |
C13 | C12 | C11 | C10 | 179.7° | 180.0° |
C16 | C11 | C12 | C10 | 179.8° | 179.7° |
C16 | C11 | C10 | C17 | 120.6° | 59.7° |
C16 | C11 | C10 | C9 | 114.7° | 60.0° |
C16 | C11 | C10 | H7 | 3.0° | 179.8° |
C16 | C11 | C12 | H8 | 180.0° | 179.7° |
C11 | C16 | C15 | H19 | 179.9° | 179.7° |
C12 | C11 | C10 | C17 | 59.2° | 120.0° |
C12 | C11 | C10 | C9 | 65.5° | 120.3° |
C12 | C11 | C10 | H7 | 176.8° | 0.1° |
C11 | C12 | C13 | H9 | 179.9° | 180.0° |
C12 | C11 | C16 | H20 | 179.9° | 180.0° |
C11 | C10 | C17 | C9 | 126.9° | 119.9° |
C11 | C10 | C17 | H7 | 117.7° | 120.1° |
C11 | C10 | C9 | H7 | 117.8° | 120.2° |
C11 | C10 | C17 | C18 | 179.7° | 177.6° |
C11 | C10 | C9 | C8 | 180.0° | 177.6° |
C11 | C10 | C9 | H5 | 59.7° | 62.5° |
C11 | C10 | C9 | H6 | 59.8° | 57.5° |
C10 | C11 | C12 | H8 | 0.3° | 0.0° |
C10 | C11 | C16 | H20 | 0.3° | 0.2° |
C11 | C10 | C17 | H21 | 60.1° | 57.6° |
C11 | C10 | C17 | H22 | 59.5° | 62.5° |
C17 | C10 | C9 | H7 | 115.4° | 119.9° |
C10 | C17 | C18 | H21 | 120.2° | 120.0° |
C10 | C17 | C18 | H22 | 120.2° | 120.0° |
C17 | C10 | C9 | C8 | 53.2° | 57.7° |
C10 | C17 | C18 | N4 | 58.4° | 59.1° |
C17 | C10 | C9 | H5 | 173.5° | 177.6° |
C17 | C10 | C9 | H6 | 67.1° | 62.4° |
C10 | C17 | C18 | H10 | 178.7° | 179.1° |
C10 | C17 | C18 | H11 | 61.8° | 60.8° |
C10 | C17 | H21 | H22 | 119.3° | 120.1° |
C9 | C10 | C17 | C18 | 53.4° | 57.6° |
C10 | C9 | C8 | H5 | 120.2° | 120.0° |
C10 | C9 | C8 | H6 | 120.3° | 120.0° |
C10 | C9 | C8 | N4 | 58.1° | 59.2° |
C10 | C9 | H5 | H6 | 119.3° | 120.1° |
C10 | C9 | C8 | H17 | 62.2° | 60.8° |
C10 | C9 | C8 | H18 | 178.3° | 179.2° |
C9 | C10 | C17 | H21 | 66.8° | 62.3° |
C9 | C10 | C17 | H22 | 173.6° | 177.6° |
C17 | C18 | N4 | H10 | 120.2° | 120.1° |
C17 | C18 | N4 | H11 | 120.3° | 120.0° |
C17 | C18 | N4 | C8 | 61.1° | 61.7° |
C17 | C18 | N4 | C7 | 176.1° | 174.2° |
C18 | C17 | C10 | H7 | 62.0° | 62.3° |
C17 | C18 | H10 | H11 | 119.3° | 120.0° |
C18 | C17 | H21 | H22 | 119.3° | 120.1° |
C9 | C8 | N4 | C18 | 61.0° | 61.7° |
C9 | C8 | N4 | H17 | 120.2° | 120.0° |
C9 | C8 | N4 | H18 | 120.3° | 120.0° |
C9 | C8 | N4 | C7 | 176.5° | 174.2° |
C8 | C9 | H5 | H6 | 119.3° | 120.1° |
C8 | C9 | C10 | H7 | 62.2° | 62.2° |
C9 | C8 | H17 | H18 | 119.3° | 120.0° |
C18 | N4 | C8 | C7 | 122.5° | 124.1° |
C18 | N4 | C7 | C6 | 176.3° | 170.0° |
N4 | C18 | H10 | H11 | 119.2° | 119.9° |
C18 | N4 | C7 | H15 | 63.1° | 70.1° |
C18 | N4 | C7 | H16 | 55.7° | 50.0° |
C18 | N4 | C8 | H17 | 59.3° | 58.3° |
C18 | N4 | C8 | H18 | 178.8° | 178.3° |
N4 | C18 | C17 | H21 | 61.8° | 60.8° |
N4 | C18 | C17 | H22 | 178.7° | 179.1° |
C8 | N4 | C7 | C6 | 54.8° | 65.8° |
N4 | C8 | C9 | H5 | 178.3° | 179.2° |
N4 | C8 | C9 | H6 | 62.2° | 60.8° |
C8 | N4 | C18 | H10 | 178.6° | 178.2° |
C8 | N4 | C18 | H11 | 59.1° | 58.3° |
C8 | N4 | C7 | H15 | 175.4° | 54.2° |
C8 | N4 | C7 | H16 | 65.9° | 174.2° |
N4 | C8 | H17 | H18 | 119.2° | 120.0° |
N4 | C7 | C6 | H15 | 120.6° | 120.0° |
N4 | C7 | C6 | H16 | 120.6° | 120.0° |
N4 | C7 | C6 | C5 | 169.4° | 180.0° |
N4 | C7 | C6 | H3 | 70.2° | 60.1° |
N4 | C7 | C6 | H4 | 49.0° | 60.0° |
C7 | N4 | C18 | H10 | 55.9° | 54.1° |
C7 | N4 | C18 | H11 | 63.6° | 65.8° |
N4 | C7 | H15 | H16 | 118.1° | 120.1° |
C7 | N4 | C8 | H17 | 63.3° | 65.8° |
C7 | N4 | C8 | H18 | 56.2° | 54.2° |
C7 | C6 | C5 | H3 | 120.4° | 120.0° |
C7 | C6 | C5 | H4 | 120.4° | 120.0° |
C7 | C6 | C5 | C4 | 77.7° | 90.0° |
C7 | C6 | C5 | C19 | 98.8° | 90.0° |
C7 | C6 | H3 | H4 | 118.8° | 120.1° |
C6 | C7 | H15 | H16 | 118.1° | 120.0° |
C6 | C5 | C4 | C19 | 177.2° | 180.0° |
C6 | C5 | C4 | N3 | 176.5° | 180.0° |
C6 | C5 | C19 | N2 | 176.2° | 179.8° |
C6 | C5 | C4 | H2 | 3.5° | 0.2° |
C5 | C6 | H3 | H4 | 118.8° | 120.0° |
C6 | C5 | C19 | H12 | 3.8° | 0.2° |
C5 | C6 | C7 | H15 | 48.8° | 60.0° |
C5 | C6 | C7 | H16 | 70.0° | 60.0° |
C5 | C4 | N3 | H2 | 180.0° | 179.8° |
C4 | C5 | C19 | N2 | 1.0° | 0.1° |
C5 | C4 | N3 | N2 | 0.0° | 0.2° |
C4 | C5 | C6 | H3 | 161.9° | 150.1° |
C4 | C5 | C6 | H4 | 42.7° | 30.0° |
C4 | C5 | C19 | H12 | 179.0° | 179.9° |
C19 | C5 | C4 | N3 | 0.6° | 0.0° |
C5 | C19 | N2 | H12 | 180.0° | 180.0° |
C5 | C19 | N2 | N3 | 1.0° | 0.3° |
C5 | C19 | N2 | C3 | 174.7° | 179.9° |
C19 | C5 | C4 | H2 | 179.4° | 179.9° |
C19 | C5 | C6 | H3 | 21.6° | 30.0° |
C19 | C5 | C6 | H4 | 140.8° | 150.0° |
C4 | N3 | N2 | C19 | 0.6° | 0.3° |
C4 | N3 | N2 | C3 | 175.4° | 179.9° |
C19 | N2 | N3 | C3 | 176.0° | 179.7° |
C19 | N2 | C3 | C2 | 6.2° | 155.1° |
C19 | N2 | C3 | N5 | 178.2° | 25.0° |
N3 | N2 | C3 | C2 | 169.1° | 25.3° |
N3 | N2 | C3 | N5 | 2.8° | 154.6° |
N2 | N3 | C4 | H2 | 180.0° | 180.0° |
N3 | N2 | C19 | H12 | 178.9° | 179.7° |
N2 | C3 | C2 | N1 | 15.6° | 0.1° |
N2 | C3 | C2 | N5 | 171.0° | 179.9° |
N2 | C3 | C2 | C22 | 166.2° | 180.0° |
N2 | C3 | N5 | C20 | 167.7° | 180.0° |
C3 | N2 | C19 | H12 | 5.4° | 0.1° |
C1 | N1 | C2 | C3 | 178.2° | 179.9° |
N1 | C1 | N | H1 | 180.0° | 179.7° |
C1 | N1 | C2 | C22 | 0.1° | 0.0° |
N1 | C1 | N | C | 0.6° | 0.0° |
N1 | C1 | N | H24 | 179.4° | 179.7° |
N1 | C2 | C3 | C22 | 178.2° | 179.9° |
N1 | C2 | C3 | N5 | 173.4° | 180.0° |
C2 | N1 | C1 | N | 1.3° | 0.0° |
N1 | C2 | C22 | C | 2.1° | 0.1° |
N1 | C2 | C22 | C21 | 176.1° | 179.9° |
C2 | N1 | C1 | H1 | 178.7° | 179.7° |
C2 | C3 | N5 | C20 | 4.1° | 0.1° |
C3 | C2 | C22 | C | 179.7° | 180.0° |
C3 | C2 | C22 | C21 | 2.2° | 0.0° |
N5 | C3 | C2 | C22 | 4.8° | 0.1° |
C3 | N5 | C20 | C21 | 0.5° | 0.1° |
C3 | N5 | C20 | H13 | 179.5° | 179.8° |
C1 | N | C | H24 | 180.0° | 179.7° |
C1 | N | C | C22 | 1.4° | 0.1° |
C1 | N | C | O | 175.3° | 180.0° |
C2 | C22 | C | N | 2.6° | 0.1° |
C2 | C22 | C | C21 | 178.2° | 180.0° |
C2 | C22 | C21 | C20 | 0.9° | 0.0° |
C2 | C22 | C | O | 174.1° | 180.0° |
C2 | C22 | C21 | H14 | 179.1° | 180.0° |
N5 | C20 | C21 | C22 | 1.9° | 0.0° |
N5 | C20 | C21 | H13 | 180.0° | 179.9° |
N5 | C20 | C21 | H14 | 178.1° | 180.0° |
N | C | C22 | O | 176.7° | 179.9° |
N | C | C22 | C21 | 175.5° | 179.9° |
C | N | C1 | H1 | 179.4° | 179.7° |
C | C22 | C21 | C20 | 177.2° | 180.0° |
C | C22 | C21 | H14 | 2.8° | 0.0° |
C22 | C | N | H24 | 178.5° | 179.7° |
C22 | C21 | C20 | H14 | 180.0° | 180.0° |
C21 | C22 | C | O | 7.7° | 0.0° |
C22 | C21 | C20 | H13 | 178.1° | 179.9° |
O | C | N | H24 | 4.7° | 0.3° |
H1 | C1 | N | H24 | 0.6° | 0.0° |
H3 | C6 | C7 | H15 | 169.2° | 179.9° |
H3 | C6 | C7 | H16 | 50.4° | 60.0° |
H4 | C6 | C7 | H15 | 71.6° | 60.0° |
H4 | C6 | C7 | H16 | 169.7° | 180.0° |
H5 | C9 | C10 | H7 | 58.1° | 57.7° |
H5 | C9 | C8 | H17 | 58.1° | 59.2° |
H5 | C9 | C8 | H18 | 61.4° | 60.9° |
H6 | C9 | C10 | H7 | 177.5° | 177.7° |
H6 | C9 | C8 | H17 | 177.6° | 179.2° |
H6 | C9 | C8 | H18 | 58.1° | 59.1° |
H7 | C10 | C17 | H21 | 177.8° | 177.8° |
H7 | C10 | C17 | H22 | 58.2° | 57.7° |
H8 | C12 | C13 | H9 | 0.0° | 0.1° |
H10 | C18 | C17 | H21 | 58.5° | 59.2° |
H10 | C18 | C17 | H22 | 61.1° | 60.9° |
H11 | C18 | C17 | H21 | 178.0° | 179.2° |
H11 | C18 | C17 | H22 | 58.4° | 59.1° |
H13 | C20 | C21 | H14 | 1.9° | 0.1° |
H19 | C15 | C16 | H20 | 0.1° | 0.2° |