UOU
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
C10 | C09 | sing | 1.38Å | 1.38Å | Aromatic |
C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
C09 | C08 | doub | 1.39Å | 1.39Å | Aromatic |
C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
C08 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
C08 | O01 | sing | 1.36Å | 1.37Å | |
C13 | C14 | sing | 1.51Å | 1.50Å | |
C07 | O01 | sing | 1.43Å | 1.43Å | |
C07 | C01 | sing | 1.51Å | 1.50Å | |
C14 | O02 | sing | 1.43Å | 1.43Å | |
C02 | C01 | doub | 1.38Å | 1.39Å | Aromatic |
C02 | C03 | sing | 1.38Å | 1.38Å | Aromatic |
O02 | C15 | sing | 1.36Å | 1.37Å | |
C01 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
C03 | C04 | doub | 1.38Å | 1.38Å | Aromatic |
C15 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
C15 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
C06 | C05 | doub | 1.38Å | 1.38Å | Aromatic |
C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
C04 | C05 | sing | 1.38Å | 1.38Å | Aromatic |
C04 | CL1 | sing | 1.74Å | 1.74Å | |
C20 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
C18 | C21 | sing | 1.51Å | 1.50Å | |
C21 | N01 | sing | 1.47Å | 1.49Å | |
N01 | C22 | sing | 1.47Å | 1.48Å | |
C10 | H1 | sing | 1.08Å | 1.08Å | |
C17 | H2 | sing | 1.08Å | 1.08Å | |
C20 | H3 | sing | 1.08Å | 1.08Å | |
C21 | H4 | sing | 1.09Å | 1.10Å | |
C21 | H5 | sing | 1.09Å | 1.10Å | |
C22 | H6 | sing | 1.09Å | 1.10Å | |
C22 | H7 | sing | 1.09Å | 1.10Å | |
C22 | H8 | sing | 1.09Å | 1.10Å | |
C02 | H9 | sing | 1.08Å | 1.08Å | |
C03 | H10 | sing | 1.08Å | 1.08Å | |
C05 | H11 | sing | 1.08Å | 1.08Å | |
C06 | H12 | sing | 1.08Å | 1.08Å | |
C07 | H13 | sing | 1.09Å | 1.10Å | |
C07 | H14 | sing | 1.09Å | 1.10Å | |
C09 | H15 | sing | 1.08Å | 1.08Å | |
C11 | H16 | sing | 1.08Å | 1.08Å | |
C12 | H17 | sing | 1.08Å | 1.08Å | |
C14 | H18 | sing | 1.09Å | 1.10Å | |
C14 | H19 | sing | 1.09Å | 1.10Å | |
C16 | H20 | sing | 1.08Å | 1.08Å | |
C19 | H21 | sing | 1.08Å | 1.08Å | |
N01 | H22 | sing | 1.01Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C11 | C10 | C09 | 120.3° | 120.0° |
C10 | C11 | C12 | 120.1° | 120.1° |
C11 | C10 | H1 | 119.9° | 120.0° |
C10 | C11 | H16 | 119.9° | 119.9° |
C10 | C09 | C08 | 119.4° | 120.0° |
C09 | C10 | H1 | 119.8° | 120.0° |
C10 | C09 | H15 | 120.3° | 120.0° |
C11 | C12 | C13 | 120.9° | 120.1° |
C12 | C11 | H16 | 119.9° | 119.9° |
C11 | C12 | H17 | 119.5° | 120.0° |
C09 | C08 | C13 | 121.3° | 119.9° |
C09 | C08 | O01 | 123.3° | 120.1° |
C08 | C09 | H15 | 120.3° | 120.0° |
C12 | C13 | C08 | 118.1° | 119.9° |
C12 | C13 | C14 | 121.1° | 120.1° |
C13 | C12 | H17 | 119.6° | 119.9° |
C13 | C08 | O01 | 115.5° | 120.1° |
C08 | C13 | C14 | 120.8° | 120.0° |
C08 | O01 | C07 | 118.4° | 117.0° |
C13 | C14 | O02 | 110.2° | 109.4° |
C13 | C14 | H18 | 109.3° | 109.5° |
C13 | C14 | H19 | 109.3° | 109.4° |
O01 | C07 | C01 | 107.9° | 109.5° |
O01 | C07 | H13 | 109.9° | 109.5° |
O01 | C07 | H14 | 109.9° | 109.5° |
C07 | C01 | C02 | 121.0° | 120.0° |
C07 | C01 | C06 | 120.5° | 120.0° |
C01 | C07 | H13 | 109.9° | 109.5° |
C01 | C07 | H14 | 109.8° | 109.4° |
C14 | O02 | C15 | 117.5° | 117.0° |
O02 | C14 | H18 | 109.3° | 109.5° |
O02 | C14 | H19 | 109.3° | 109.5° |
C01 | C02 | C03 | 121.1° | 120.0° |
C02 | C01 | C06 | 118.4° | 120.0° |
C01 | C02 | H9 | 119.4° | 120.0° |
C02 | C03 | C04 | 119.0° | 120.0° |
C03 | C02 | H9 | 119.5° | 120.0° |
C02 | C03 | H10 | 120.5° | 120.0° |
O02 | C15 | C16 | 118.6° | 120.1° |
O02 | C15 | C20 | 121.5° | 120.0° |
C01 | C06 | C05 | 121.1° | 120.0° |
C01 | C06 | H12 | 119.4° | 120.0° |
C03 | C04 | C05 | 121.3° | 120.0° |
C03 | C04 | CL1 | 119.4° | 120.0° |
C04 | C03 | H10 | 120.5° | 120.0° |
C16 | C15 | C20 | 119.9° | 119.9° |
C15 | C16 | C17 | 119.8° | 120.0° |
C15 | C16 | H20 | 120.1° | 120.0° |
C15 | C20 | C19 | 119.8° | 119.9° |
C15 | C20 | H3 | 120.1° | 120.1° |
C06 | C05 | C04 | 119.0° | 120.0° |
C06 | C05 | H11 | 120.5° | 120.0° |
C05 | C06 | H12 | 119.4° | 120.0° |
C16 | C17 | C18 | 121.0° | 120.1° |
C16 | C17 | H2 | 119.5° | 120.0° |
C17 | C16 | H20 | 120.1° | 120.0° |
C05 | C04 | CL1 | 119.3° | 120.0° |
C04 | C05 | H11 | 120.5° | 120.0° |
C20 | C19 | C18 | 121.1° | 120.1° |
C19 | C20 | H3 | 120.1° | 120.0° |
C20 | C19 | H21 | 119.4° | 120.0° |
C17 | C18 | C19 | 118.4° | 120.1° |
C17 | C18 | C21 | 120.7° | 120.0° |
C18 | C17 | H2 | 119.5° | 119.9° |
C19 | C18 | C21 | 120.8° | 120.0° |
C18 | C19 | H21 | 119.5° | 120.0° |
C18 | C21 | N01 | 111.7° | 109.5° |
C18 | C21 | H4 | 108.9° | 109.5° |
C18 | C21 | H5 | 108.9° | 109.5° |
C21 | N01 | C22 | 113.1° | 111.0° |
N01 | C21 | H4 | 108.9° | 109.4° |
N01 | C21 | H5 | 108.9° | 109.5° |
C21 | N01 | H22 | 108.6° | 111.0° |
N01 | C22 | H6 | 109.5° | 109.5° |
N01 | C22 | H7 | 109.4° | 109.5° |
N01 | C22 | H8 | 109.4° | 109.5° |
C22 | N01 | H22 | 108.6° | 111.0° |
H4 | C21 | H5 | 109.5° | 109.4° |
H6 | C22 | H7 | 109.5° | 109.5° |
H6 | C22 | H8 | 109.5° | 109.4° |
H7 | C22 | H8 | 109.5° | 109.5° |
H13 | C07 | H14 | 109.5° | 109.5° |
H18 | C14 | H19 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C11 | C10 | C09 | H1 | 180.0° | 179.7° |
C10 | C11 | C12 | H16 | 180.0° | 180.0° |
C11 | C10 | C09 | C08 | 0.0° | 0.1° |
C10 | C11 | C12 | C13 | 0.0° | 0.1° |
C11 | C10 | C09 | H15 | 180.0° | 180.0° |
C10 | C11 | C12 | H17 | 180.0° | 180.0° |
C09 | C10 | C11 | C12 | 0.0° | 0.0° |
C10 | C09 | C08 | H15 | 180.0° | 179.9° |
C10 | C09 | C08 | C13 | 0.0° | 0.1° |
C10 | C09 | C08 | O01 | 179.7° | 180.0° |
C09 | C10 | C11 | H16 | 180.0° | 180.0° |
C11 | C12 | C13 | H17 | 180.0° | 179.9° |
C11 | C12 | C13 | C08 | 0.0° | 0.1° |
C11 | C12 | C13 | C14 | 179.9° | 179.9° |
C12 | C11 | C10 | H1 | 180.0° | 179.7° |
C09 | C08 | C13 | C12 | 0.0° | 0.0° |
C09 | C08 | C13 | O01 | 179.7° | 179.9° |
C09 | C08 | C13 | C14 | 179.9° | 180.0° |
C09 | C08 | O01 | C07 | 13.7° | 0.0° |
C08 | C09 | C10 | H1 | 180.0° | 179.8° |
C12 | C13 | C08 | C14 | 179.9° | 180.0° |
C12 | C13 | C08 | O01 | 179.7° | 179.9° |
C12 | C13 | C14 | O02 | 6.5° | 0.0° |
C13 | C12 | C11 | H16 | 180.0° | 180.0° |
C12 | C13 | C14 | H18 | 113.6° | 120.0° |
C12 | C13 | C14 | H19 | 126.6° | 119.9° |
C13 | C08 | O01 | C07 | 166.0° | 180.0° |
C08 | C13 | C14 | O02 | 173.5° | 180.0° |
C13 | C08 | C09 | H15 | 180.0° | 180.0° |
C08 | C13 | C12 | H17 | 180.0° | 180.0° |
C08 | C13 | C14 | H18 | 66.4° | 60.0° |
C08 | C13 | C14 | H19 | 53.4° | 60.1° |
O01 | C08 | C13 | C14 | 0.2° | 0.1° |
C08 | O01 | C07 | C01 | 160.0° | 180.0° |
C08 | O01 | C07 | H13 | 80.2° | 60.0° |
C08 | O01 | C07 | H14 | 40.3° | 60.0° |
O01 | C08 | C09 | H15 | 0.3° | 0.1° |
C13 | C14 | O02 | H18 | 120.1° | 120.1° |
C13 | C14 | O02 | H19 | 120.1° | 119.9° |
C13 | C14 | O02 | C15 | 102.1° | 180.0° |
C14 | C13 | C12 | H17 | 0.1° | 0.0° |
C13 | C14 | H18 | H19 | 119.7° | 120.0° |
O01 | C07 | C01 | H13 | 119.8° | 120.0° |
O01 | C07 | C01 | H14 | 119.8° | 120.0° |
O01 | C07 | C01 | C02 | 114.6° | 89.7° |
O01 | C07 | C01 | C06 | 62.0° | 90.0° |
O01 | C07 | H13 | H14 | 120.7° | 120.0° |
C07 | C01 | C02 | C06 | 176.7° | 179.7° |
C07 | C01 | C02 | C03 | 176.6° | 179.7° |
C07 | C01 | C06 | C05 | 176.6° | 179.7° |
C07 | C01 | C02 | H9 | 3.4° | 0.3° |
C07 | C01 | C06 | H12 | 3.4° | 0.3° |
C01 | C07 | H13 | H14 | 120.7° | 120.0° |
C14 | O02 | C15 | C16 | 177.2° | 180.0° |
C14 | O02 | C15 | C20 | 2.8° | 0.2° |
O02 | C14 | H18 | H19 | 119.7° | 120.0° |
C01 | C02 | C03 | H9 | 180.0° | 180.0° |
C01 | C02 | C03 | C04 | 0.0° | 0.0° |
C02 | C01 | C06 | C05 | 0.1° | NaN° |
C01 | C02 | C03 | H10 | 180.0° | 180.0° |
C02 | C01 | C06 | H12 | 179.9° | 180.0° |
C02 | C01 | C07 | H13 | 5.2° | 30.3° |
C02 | C01 | C07 | H14 | 125.7° | 150.3° |
C03 | C02 | C01 | C06 | 0.1° | 0.0° |
C02 | C03 | C04 | H10 | 180.0° | 180.0° |
C02 | C03 | C04 | C05 | 0.1° | 0.0° |
C02 | C03 | C04 | CL1 | 178.0° | 179.9° |
O02 | C15 | C16 | C20 | 179.9° | 179.8° |
O02 | C15 | C16 | C17 | 179.8° | 179.7° |
O02 | C15 | C20 | C19 | 179.9° | 179.7° |
O02 | C15 | C20 | H3 | 0.1° | 0.3° |
C15 | O02 | C14 | H18 | 137.8° | 60.0° |
C15 | O02 | C14 | H19 | 18.0° | 60.0° |
O02 | C15 | C16 | H20 | 0.2° | 0.2° |
C01 | C06 | C05 | H12 | 180.0° | 180.0° |
C01 | C06 | C05 | C04 | 0.0° | 0.0° |
C06 | C01 | C02 | H9 | 179.9° | 180.0° |
C01 | C06 | C05 | H11 | 180.0° | 180.0° |
C06 | C01 | C07 | H13 | 178.2° | 150.0° |
C06 | C01 | C07 | H14 | 57.7° | 30.0° |
C03 | C04 | C05 | C06 | 0.1° | 0.0° |
C03 | C04 | C05 | CL1 | 178.1° | 179.9° |
C04 | C03 | C02 | H9 | 180.0° | 180.0° |
C03 | C04 | C05 | H11 | 179.9° | 180.0° |
C15 | C16 | C17 | H20 | 180.0° | 180.0° |
C16 | C15 | C20 | C19 | 0.1° | 0.0° |
C15 | C16 | C17 | C18 | 0.1° | 0.0° |
C15 | C16 | C17 | H2 | 179.9° | 180.0° |
C16 | C15 | C20 | H3 | 180.0° | 180.0° |
C20 | C15 | C16 | C17 | 0.1° | 0.0° |
C15 | C20 | C19 | H3 | 180.0° | 180.0° |
C15 | C20 | C19 | C18 | 0.0° | 0.0° |
C20 | C15 | C16 | H20 | 179.9° | 180.0° |
C15 | C20 | C19 | H21 | 180.0° | 180.0° |
C06 | C05 | C04 | H11 | 180.0° | 180.0° |
C06 | C05 | C04 | CL1 | 178.0° | 179.9° |
C16 | C17 | C18 | H2 | 180.0° | 180.0° |
C16 | C17 | C18 | C19 | 0.0° | 0.0° |
C16 | C17 | C18 | C21 | 179.5° | 179.9° |
C05 | C04 | C03 | H10 | 179.9° | 179.9° |
C04 | C05 | C06 | H12 | 180.0° | 180.0° |
CL1 | C04 | C03 | H10 | 2.0° | 0.0° |
CL1 | C04 | C05 | H11 | 2.0° | 0.0° |
C20 | C19 | C18 | C17 | 0.0° | 0.0° |
C20 | C19 | C18 | H21 | 180.0° | 180.0° |
C20 | C19 | C18 | C21 | 179.5° | 179.9° |
C17 | C18 | C19 | C21 | 179.5° | 179.9° |
C17 | C18 | C21 | N01 | 82.9° | 90.0° |
C17 | C18 | C21 | H4 | 156.8° | 150.0° |
C17 | C18 | C21 | H5 | 37.5° | 30.0° |
C18 | C17 | C16 | H20 | 179.9° | 180.0° |
C17 | C18 | C19 | H21 | 180.0° | 180.0° |
C19 | C18 | C21 | N01 | 97.7° | 90.0° |
C19 | C18 | C17 | H2 | 180.0° | 180.0° |
C18 | C19 | C20 | H3 | 180.0° | 180.0° |
C19 | C18 | C21 | H4 | 22.7° | 30.0° |
C19 | C18 | C21 | H5 | 142.0° | 150.0° |
C18 | C21 | N01 | H4 | 120.3° | 120.0° |
C18 | C21 | N01 | H5 | 120.3° | 120.0° |
C18 | C21 | N01 | C22 | 144.2° | 180.0° |
C21 | C18 | C17 | H2 | 0.5° | 0.0° |
C18 | C21 | H4 | H5 | 119.0° | 120.0° |
C21 | C18 | C19 | H21 | 0.5° | 0.0° |
C18 | C21 | N01 | H22 | 23.7° | 56.1° |
C21 | N01 | C22 | H22 | 120.6° | 123.9° |
N01 | C21 | H4 | H5 | 119.0° | 120.0° |
C21 | N01 | C22 | H6 | 180.0° | 180.0° |
C21 | N01 | C22 | H7 | 60.0° | 60.0° |
C21 | N01 | C22 | H8 | 60.0° | 60.0° |
C22 | N01 | C21 | H4 | 95.5° | 60.0° |
C22 | N01 | C21 | H5 | 23.9° | 60.0° |
N01 | C22 | H6 | H7 | 120.0° | 120.0° |
N01 | C22 | H6 | H8 | 120.0° | 120.0° |
N01 | C22 | H7 | H8 | 119.9° | 120.0° |
H1 | C10 | C09 | H15 | 0.0° | 0.3° |
H1 | C10 | C11 | H16 | 0.0° | 0.3° |
H2 | C17 | C16 | H20 | 0.1° | 0.0° |
H3 | C20 | C19 | H21 | 0.0° | 0.0° |
H4 | C21 | N01 | H22 | 144.0° | 176.1° |
H5 | C21 | N01 | H22 | 96.7° | 64.0° |
H6 | C22 | H7 | H8 | 120.0° | 119.9° |
H6 | C22 | N01 | H22 | 59.4° | 56.1° |
H7 | C22 | N01 | H22 | 179.5° | 176.1° |
H8 | C22 | N01 | H22 | 60.6° | 63.9° |
H9 | C02 | C03 | H10 | 0.0° | 0.1° |
H11 | C05 | C06 | H12 | 0.0° | 0.1° |
H16 | C11 | C12 | H17 | 0.0° | 0.1° |