PUO
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CL | C20 | sing | 1.74Å | 1.74Å | |
O1 | C11 | sing | 1.37Å | 1.42Å | |
O1 | C12 | sing | 1.42Å | 1.43Å | |
C20 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
C20 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
F | C10 | sing | 1.35Å | 1.36Å | |
C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
C11 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
C11 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
C10 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
C12 | C13 | sing | 1.53Å | 1.51Å | |
C6 | C5 | sing | 1.50Å | 1.52Å | |
C6 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
C9 | C15 | sing | 1.48Å | 1.50Å | |
C9 | C8 | doub | 1.41Å | 1.41Å | Aromatic |
C5 | N1 | sing | 1.48Å | 1.47Å | |
C15 | C16 | doub | 1.40Å | 1.39Å | Aromatic |
C13 | N1 | sing | 1.47Å | 1.48Å | |
C13 | C14 | sing | 1.54Å | 1.52Å | |
C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
C8 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
C8 | C21 | sing | 1.43Å | 1.44Å | |
O | C2 | doub | 1.21Å | 1.28Å | |
C21 | C22 | trip | 1.17Å | 1.19Å | |
N1 | C4 | sing | 1.47Å | 1.49Å | |
C14 | N | sing | 1.46Å | 1.48Å | |
C22 | C23 | sing | 1.47Å | 1.45Å | |
C4 | C3 | sing | 1.53Å | 1.49Å | |
C16 | C17 | sing | 1.39Å | 1.41Å | Aromatic |
C16 | O2 | sing | 1.36Å | 1.36Å | |
C2 | N | sing | 1.35Å | 1.34Å | |
C2 | C1 | sing | 1.51Å | 1.57Å | |
N | C3 | sing | 1.47Å | 1.49Å | |
C | C1 | sing | 1.53Å | 1.48Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C1 | H2 | sing | 1.09Å | 1.10Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
C3 | H4 | sing | 1.09Å | 1.10Å | |
C7 | H5 | sing | 1.08Å | 1.08Å | |
C12 | H6 | sing | 1.09Å | 1.10Å | |
C12 | H7 | sing | 1.09Å | 1.10Å | |
C13 | H8 | sing | 1.09Å | 1.10Å | |
C14 | H9 | sing | 1.09Å | 1.10Å | |
C14 | H10 | sing | 1.09Å | 1.10Å | |
C19 | H11 | sing | 1.08Å | 1.08Å | |
C18 | H12 | sing | 1.08Å | 1.08Å | |
C17 | H13 | sing | 1.08Å | 1.08Å | |
O2 | H14 | sing | 0.97Å | 0.95Å | |
C23 | H15 | sing | 1.09Å | 1.10Å | |
C23 | H16 | sing | 1.09Å | 1.10Å | |
C23 | H17 | sing | 1.09Å | 1.10Å | |
C5 | H18 | sing | 1.09Å | 1.10Å | |
C5 | H19 | sing | 1.09Å | 1.10Å | |
C4 | H21 | sing | 1.09Å | 1.10Å | |
C4 | H22 | sing | 1.09Å | 1.10Å | |
C | H23 | sing | 1.09Å | 1.10Å | |
C | H24 | sing | 1.09Å | 1.10Å | |
C | H25 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CL | C20 | C19 | 117.9° | 120.0° |
CL | C20 | C15 | 119.7° | 120.1° |
C11 | O1 | C12 | 107.9° | 115.4° |
O1 | C11 | C10 | 119.5° | 120.5° |
O1 | C11 | C6 | 120.7° | 118.7° |
O1 | C12 | C13 | 119.8° | 112.6° |
O1 | C12 | H6 | 106.8° | 108.9° |
O1 | C12 | H7 | 106.8° | 108.8° |
C19 | C20 | C15 | 122.0° | 119.9° |
C20 | C19 | C18 | 119.1° | 120.2° |
C20 | C19 | H11 | 120.5° | 119.9° |
C20 | C15 | C9 | 120.4° | 120.2° |
C20 | C15 | C16 | 118.6° | 119.7° |
F | C10 | C11 | 119.1° | 120.2° |
F | C10 | C9 | 118.4° | 120.2° |
C19 | C18 | C17 | 120.4° | 120.3° |
C18 | C19 | H11 | 120.5° | 119.9° |
C19 | C18 | H12 | 119.8° | 119.8° |
C10 | C11 | C6 | 119.5° | 120.8° |
C11 | C10 | C9 | 122.5° | 119.5° |
C11 | C6 | C5 | 120.5° | 119.1° |
C11 | C6 | C7 | 118.5° | 120.4° |
C10 | C9 | C15 | 122.4° | 120.2° |
C10 | C9 | C8 | 117.8° | 119.6° |
C12 | C13 | N1 | 106.9° | 111.8° |
C12 | C13 | C14 | 101.3° | 106.0° |
C13 | C12 | H6 | 106.8° | 108.9° |
C13 | C12 | H7 | 106.8° | 108.8° |
C12 | C13 | H8 | 112.4° | 109.4° |
C5 | C6 | C7 | 120.8° | 120.5° |
C6 | C5 | N1 | 116.0° | 110.2° |
C6 | C5 | H18 | 107.8° | 109.3° |
C6 | C5 | H19 | 107.8° | 109.3° |
C6 | C7 | C8 | 121.7° | 119.7° |
C6 | C7 | H5 | 119.2° | 120.1° |
C15 | C9 | C8 | 119.7° | 120.2° |
C9 | C15 | C16 | 121.0° | 120.2° |
C9 | C8 | C7 | 119.8° | 119.9° |
C9 | C8 | C21 | 121.0° | 120.0° |
C5 | N1 | C13 | 112.8° | 111.1° |
C5 | N1 | C4 | 107.9° | 106.7° |
N1 | C5 | H18 | 107.8° | 109.4° |
N1 | C5 | H19 | 107.8° | 109.3° |
C15 | C16 | C17 | 120.4° | 119.8° |
C15 | C16 | O2 | 120.1° | 120.1° |
N1 | C13 | C14 | 110.4° | 111.0° |
C13 | N1 | C4 | 106.3° | 112.7° |
N1 | C13 | H8 | 112.9° | 109.4° |
C13 | C14 | N | 110.3° | 110.4° |
C14 | C13 | H8 | 112.2° | 109.2° |
C13 | C14 | H9 | 109.3° | 109.3° |
C13 | C14 | H10 | 109.3° | 109.3° |
C18 | C17 | C16 | 119.4° | 120.1° |
C17 | C18 | H12 | 119.8° | 119.9° |
C18 | C17 | H13 | 120.3° | 119.9° |
C7 | C8 | C21 | 119.2° | 120.1° |
C8 | C7 | H5 | 119.1° | 120.1° |
C8 | C21 | C22 | 177.9° | 179.9° |
O | C2 | N | 122.1° | 120.0° |
O | C2 | C1 | 117.5° | 120.0° |
C21 | C22 | C23 | 179.3° | 180.0° |
N1 | C4 | C3 | 110.4° | 110.9° |
N1 | C4 | H21 | 109.2° | 109.2° |
N1 | C4 | H22 | 109.2° | 109.2° |
C14 | N | C2 | 117.4° | 121.5° |
C14 | N | C3 | 117.0° | 117.1° |
N | C14 | H9 | 109.3° | 109.3° |
N | C14 | H10 | 109.3° | 109.3° |
C22 | C23 | H15 | 109.5° | 109.5° |
C22 | C23 | H16 | 109.4° | 109.5° |
C22 | C23 | H17 | 109.5° | 109.5° |
C4 | C3 | N | 110.7° | 107.2° |
C4 | C3 | H3 | 109.2° | 109.9° |
C4 | C3 | H4 | 109.2° | 109.9° |
C3 | C4 | H21 | 109.2° | 109.2° |
C3 | C4 | H22 | 109.2° | 109.2° |
C17 | C16 | O2 | 119.4° | 120.1° |
C16 | C17 | H13 | 120.3° | 120.0° |
C16 | O2 | H14 | 109.5° | 113.9° |
N | C2 | C1 | 120.4° | 120.0° |
C2 | N | C3 | 125.5° | 121.4° |
C2 | C1 | C | 110.8° | 109.5° |
C2 | C1 | H1 | 109.1° | 109.5° |
C2 | C1 | H2 | 109.1° | 109.4° |
N | C3 | H3 | 109.2° | 109.9° |
N | C3 | H4 | 109.2° | 109.9° |
C | C1 | H1 | 109.1° | 109.5° |
C | C1 | H2 | 109.2° | 109.5° |
C1 | C | H23 | 109.5° | 109.5° |
C1 | C | H24 | 109.5° | 109.5° |
C1 | C | H25 | 109.5° | 109.4° |
H1 | C1 | H2 | 109.4° | 109.4° |
H3 | C3 | H4 | 109.4° | 109.9° |
H6 | C12 | H7 | 109.5° | 108.8° |
H9 | C14 | H10 | 109.5° | 109.1° |
H15 | C23 | H16 | 109.4° | 109.5° |
H15 | C23 | H17 | 109.5° | 109.5° |
H16 | C23 | H17 | 109.5° | 109.5° |
H18 | C5 | H19 | 109.5° | 109.2° |
H21 | C4 | H22 | 109.5° | 109.2° |
H23 | C | H24 | 109.5° | 109.5° |
H23 | C | H25 | 109.5° | 109.5° |
H24 | C | H25 | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CL | C20 | C19 | C15 | 172.7° | 180.0° |
CL | C20 | C19 | C18 | 176.6° | 179.9° |
CL | C20 | C15 | C9 | 5.7° | 0.0° |
CL | C20 | C15 | C16 | 173.8° | 179.7° |
CL | C20 | C19 | H11 | 3.4° | 0.2° |
O1 | C11 | C10 | F | 6.0° | 2.1° |
O1 | C11 | C10 | C6 | 174.4° | 178.6° |
O1 | C11 | C10 | C9 | 172.0° | 177.9° |
C11 | O1 | C12 | C13 | 89.2° | 86.6° |
O1 | C11 | C6 | C5 | 13.3° | 2.7° |
O1 | C11 | C6 | C7 | 171.3° | 177.6° |
C11 | O1 | C12 | H6 | 149.3° | 34.2° |
C11 | O1 | C12 | H7 | 32.3° | 152.6° |
C12 | O1 | C11 | C10 | 116.6° | 110.3° |
C12 | O1 | C11 | C6 | 69.1° | 68.3° |
O1 | C12 | C13 | H6 | 121.4° | 120.9° |
O1 | C12 | C13 | H7 | 121.5° | 120.7° |
O1 | C12 | C13 | N1 | 74.2° | 65.4° |
O1 | C12 | C13 | C14 | 170.2° | 173.5° |
O1 | C12 | H6 | H7 | 115.3° | 118.4° |
O1 | C12 | C13 | H8 | 50.2° | 55.9° |
C20 | C19 | C18 | H11 | 180.0° | 179.8° |
C19 | C20 | C15 | C9 | 178.2° | 180.0° |
C19 | C20 | C15 | C16 | 1.2° | 0.3° |
C20 | C19 | C18 | C17 | 4.1° | 0.3° |
C20 | C19 | C18 | H12 | 175.9° | 179.7° |
C15 | C20 | C19 | C18 | 3.9° | 0.0° |
C20 | C15 | C9 | C10 | 74.8° | 89.7° |
C20 | C15 | C9 | C16 | 179.4° | 179.7° |
C20 | C15 | C9 | C8 | 108.8° | 90.3° |
C20 | C15 | C16 | C17 | 1.3° | 0.3° |
C20 | C15 | C16 | O2 | 176.6° | 179.8° |
C15 | C20 | C19 | H11 | 176.1° | 179.8° |
F | C10 | C11 | C9 | 178.1° | 180.0° |
F | C10 | C11 | C6 | 179.6° | 179.4° |
F | C10 | C9 | C15 | 6.7° | 0.1° |
F | C10 | C9 | C8 | 176.9° | 179.9° |
C19 | C18 | C17 | H12 | 180.0° | 180.0° |
C19 | C18 | C17 | C16 | 1.7° | 0.3° |
C19 | C18 | C17 | H13 | 178.3° | 179.8° |
C10 | C11 | C6 | C5 | 172.4° | 178.7° |
C10 | C11 | C6 | C7 | 3.0° | 1.0° |
C11 | C10 | C9 | C15 | 175.3° | 179.9° |
C11 | C10 | C9 | C8 | 1.2° | 0.1° |
C6 | C11 | C10 | C9 | 2.4° | 0.7° |
C11 | C6 | C5 | C7 | 175.4° | 179.7° |
C11 | C6 | C5 | N1 | 54.8° | 70.0° |
C11 | C6 | C7 | C8 | 0.2° | 0.6° |
C11 | C6 | C7 | H5 | 179.8° | 179.4° |
C11 | C6 | C5 | H18 | 175.8° | 169.7° |
C11 | C6 | C5 | H19 | 66.2° | 50.2° |
C10 | C9 | C15 | C8 | 176.4° | 180.0° |
C10 | C9 | C15 | C16 | 104.6° | 90.0° |
C10 | C9 | C8 | C7 | 4.1° | 0.5° |
C10 | C9 | C8 | C21 | 178.9° | 179.5° |
C12 | C13 | N1 | C5 | 67.2° | 67.3° |
C12 | C13 | N1 | C14 | 109.3° | 118.2° |
C12 | C13 | N1 | H8 | 124.1° | 121.3° |
C12 | C13 | C14 | H8 | 120.1° | 117.7° |
C12 | C13 | N1 | C4 | 174.8° | 173.1° |
C12 | C13 | C14 | N | 167.2° | 170.5° |
C13 | C12 | H6 | H7 | 115.3° | 118.4° |
C12 | C13 | C14 | H9 | 72.6° | 69.2° |
C12 | C13 | C14 | H10 | 47.1° | 50.2° |
C6 | C5 | N1 | H18 | 121.0° | 120.3° |
C6 | C5 | N1 | H19 | 121.0° | 120.2° |
C6 | C5 | N1 | C13 | 81.2° | 86.2° |
C5 | C6 | C7 | C8 | 175.3° | 179.1° |
C6 | C5 | N1 | C4 | 161.7° | 150.7° |
C5 | C6 | C7 | H5 | 4.7° | 1.0° |
C6 | C5 | H18 | H19 | 117.0° | 119.6° |
C6 | C7 | C8 | C9 | 3.4° | 0.1° |
C7 | C6 | C5 | N1 | 120.6° | 110.3° |
C6 | C7 | C8 | H5 | 180.0° | 180.0° |
C6 | C7 | C8 | C21 | 179.5° | 179.8° |
C7 | C6 | C5 | H18 | 0.4° | 10.0° |
C7 | C6 | C5 | H19 | 118.5° | 129.5° |
C15 | C9 | C8 | C7 | 172.5° | 179.5° |
C15 | C9 | C8 | C21 | 4.5° | 0.5° |
C9 | C15 | C16 | C17 | 179.3° | 180.0° |
C9 | C15 | C16 | O2 | 2.8° | 0.1° |
C8 | C9 | C15 | C16 | 71.8° | 90.0° |
C9 | C8 | C7 | C21 | 177.1° | 180.0° |
C9 | C8 | C21 | C22 | 136.3° | 96.0° |
C9 | C8 | C7 | H5 | 176.6° | 179.9° |
C5 | N1 | C13 | C4 | 118.0° | 119.6° |
C5 | N1 | C13 | C14 | 176.5° | 174.6° |
C5 | N1 | C4 | C3 | 172.4° | 178.1° |
C5 | N1 | C13 | H8 | 56.9° | 54.0° |
N1 | C5 | H18 | H19 | 117.0° | 119.6° |
C5 | N1 | C4 | H21 | 52.3° | 61.6° |
C5 | N1 | C4 | H22 | 67.5° | 57.7° |
C15 | C16 | C17 | C18 | 1.0° | 0.0° |
C15 | C16 | C17 | O2 | 177.9° | 179.9° |
C15 | C16 | C17 | H13 | 179.0° | 179.9° |
C15 | C16 | O2 | H14 | 180.0° | 90.0° |
N1 | C13 | C14 | H8 | 126.9° | 120.7° |
N1 | C13 | C14 | N | 54.3° | 48.9° |
C13 | N1 | C4 | C3 | 66.3° | 59.7° |
N1 | C13 | C12 | H6 | 164.3° | 55.4° |
N1 | C13 | C12 | H7 | 47.3° | 173.9° |
N1 | C13 | C14 | H9 | 174.4° | 169.2° |
N1 | C13 | C14 | H10 | 65.9° | 71.4° |
C13 | N1 | C5 | H18 | 157.8° | 153.5° |
C13 | N1 | C5 | H19 | 39.7° | 34.0° |
C13 | N1 | C4 | H21 | 173.5° | 60.6° |
C13 | N1 | C4 | H22 | 53.8° | 179.9° |
C14 | C13 | N1 | C4 | 65.4° | 54.9° |
C13 | C14 | N | H9 | 120.1° | 120.3° |
C13 | C14 | N | H10 | 120.1° | 120.3° |
C13 | C14 | N | C2 | 131.8° | 128.3° |
C13 | C14 | N | C3 | 44.2° | 51.8° |
C14 | C13 | C12 | H6 | 48.7° | 65.7° |
C14 | C13 | C12 | H7 | 68.3° | 52.7° |
C13 | C14 | H9 | H10 | 119.6° | 119.5° |
C18 | C17 | C16 | H13 | 180.0° | 179.9° |
C18 | C17 | C16 | O2 | 176.9° | 179.9° |
C17 | C18 | C19 | H11 | 175.9° | 179.9° |
C7 | C8 | C21 | C22 | 46.6° | 84.0° |
C8 | C21 | C22 | C23 | 154.7° | 160.3° |
C21 | C8 | C7 | H5 | 0.5° | 0.1° |
O | C2 | N | C14 | 18.2° | 0.0° |
O | C2 | N | C1 | 178.6° | 180.0° |
O | C2 | N | C3 | 157.4° | 179.9° |
O | C2 | C1 | C | 62.8° | 0.0° |
O | C2 | C1 | H1 | 57.4° | 120.0° |
O | C2 | C1 | H2 | 177.0° | 120.1° |
C21 | C22 | C23 | H15 | 180.0° | 103.7° |
C21 | C22 | C23 | H16 | 60.0° | 136.3° |
C21 | C22 | C23 | H17 | 60.0° | 16.3° |
N1 | C4 | C3 | H21 | 120.1° | 120.3° |
N1 | C4 | C3 | H22 | 120.1° | 120.4° |
N1 | C4 | C3 | N | 55.4° | 56.2° |
N1 | C4 | C3 | H3 | 64.8° | 63.2° |
N1 | C4 | C3 | H4 | 175.6° | 175.7° |
C4 | N1 | C13 | H8 | 61.1° | 65.6° |
C4 | N1 | C5 | H18 | 40.7° | 30.4° |
C4 | N1 | C5 | H19 | 77.3° | 89.2° |
N1 | C4 | H21 | H22 | 119.6° | 119.4° |
C14 | N | C3 | C4 | 45.1° | 54.9° |
C14 | N | C2 | C3 | 175.6° | 179.9° |
C14 | N | C2 | C1 | 163.2° | 179.9° |
C14 | N | C3 | H3 | 75.1° | 64.6° |
C14 | N | C3 | H4 | 165.3° | 174.3° |
N | C14 | C13 | H8 | 72.6° | 71.8° |
N | C14 | H9 | H10 | 119.6° | 119.5° |
C22 | C23 | H15 | H16 | 120.0° | 120.0° |
C22 | C23 | H15 | H17 | 120.0° | 120.0° |
C22 | C23 | H16 | H17 | 120.0° | 120.0° |
C4 | C3 | N | C2 | 130.5° | 125.2° |
C4 | C3 | N | H3 | 120.2° | 119.4° |
C4 | C3 | N | H4 | 120.2° | 119.4° |
C4 | C3 | H3 | H4 | 119.4° | 121.1° |
C3 | C4 | H21 | H22 | 119.6° | 119.3° |
C16 | C17 | C18 | H12 | 178.3° | 179.7° |
C17 | C16 | O2 | H14 | 2.1° | 90.1° |
O2 | C16 | C17 | H13 | 3.1° | 0.0° |
N | C2 | C1 | C | 115.9° | 180.0° |
N | C2 | C1 | H1 | 123.9° | 59.9° |
N | C2 | C1 | H2 | 4.3° | 60.0° |
C2 | N | C3 | H3 | 109.3° | 115.3° |
C2 | N | C3 | H4 | 10.3° | 5.8° |
C2 | N | C14 | H9 | 11.7° | 8.0° |
C2 | N | C14 | H10 | 108.1° | 111.4° |
C1 | C2 | N | C3 | 21.2° | 0.0° |
C2 | C1 | C | H1 | 120.2° | 120.1° |
C2 | C1 | C | H2 | 120.2° | 120.0° |
C2 | C1 | H1 | H2 | 119.4° | 119.9° |
C2 | C1 | C | H23 | 180.0° | 60.0° |
C2 | C1 | C | H24 | 60.0° | 60.0° |
C2 | C1 | C | H25 | 60.0° | 180.0° |
N | C3 | H3 | H4 | 119.4° | 121.1° |
C3 | N | C14 | H9 | 164.3° | 172.1° |
C3 | N | C14 | H10 | 76.0° | 68.5° |
N | C3 | C4 | H21 | 175.5° | 64.1° |
N | C3 | C4 | H22 | 64.7° | 176.6° |
C | C1 | H1 | H2 | 119.4° | 120.0° |
C1 | C | H23 | H24 | 120.0° | 120.0° |
C1 | C | H23 | H25 | 120.0° | 119.9° |
C1 | C | H24 | H25 | 120.0° | 120.0° |
H1 | C1 | C | H23 | 59.8° | 179.9° |
H1 | C1 | C | H24 | 179.8° | 60.1° |
H1 | C1 | C | H25 | 60.2° | 60.0° |
H2 | C1 | C | H23 | 59.8° | 60.0° |
H2 | C1 | C | H24 | 60.2° | 180.0° |
H2 | C1 | C | H25 | 179.8° | 60.0° |
H3 | C3 | C4 | H21 | 55.3° | 176.5° |
H3 | C3 | C4 | H22 | 175.0° | 57.2° |
H4 | C3 | C4 | H21 | 64.3° | 55.4° |
H4 | C3 | C4 | H22 | 55.5° | 63.9° |
H6 | C12 | C13 | H8 | 71.3° | 176.7° |
H7 | C12 | C13 | H8 | 171.7° | 64.9° |
H8 | C13 | C14 | H9 | 47.5° | 48.5° |
H8 | C13 | C14 | H10 | 167.2° | 167.9° |
H11 | C19 | C18 | H12 | 4.1° | 0.1° |
H12 | C18 | C17 | H13 | 1.7° | 0.2° |
H15 | C23 | H16 | H17 | 120.0° | 120.0° |
H23 | C | H24 | H25 | 120.0° | 120.0° |