USH
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
C13 | O2 | sing | 1.43Å | 1.42Å | |
C12 | O2 | sing | 1.36Å | 1.37Å | |
C12 | C7 | doub | 1.39Å | 1.41Å | Aromatic |
C8 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
C7 | N2 | sing | 1.40Å | 1.41Å | |
N2 | C6 | sing | 1.35Å | 1.35Å | |
C6 | O3 | doub | 1.21Å | 1.23Å | |
C6 | C5 | sing | 1.51Å | 1.53Å | |
C5 | N1 | sing | 1.47Å | 1.45Å | |
C14 | C1 | sing | 1.51Å | 1.51Å | |
N1 | C1 | sing | 1.35Å | 1.35Å | |
N1 | C2 | sing | 1.47Å | 1.47Å | |
C1 | O1 | doub | 1.21Å | 1.23Å | |
C2 | C3 | sing | 1.53Å | 1.52Å | |
C3 | C4 | sing | 1.53Å | 1.51Å | |
C4 | H5 | sing | 1.09Å | 1.10Å | |
C4 | H6 | sing | 1.09Å | 1.10Å | |
C4 | H7 | sing | 1.09Å | 1.10Å | |
C5 | H9 | sing | 1.09Å | 1.10Å | |
C5 | H8 | sing | 1.09Å | 1.10Å | |
C8 | H11 | sing | 1.08Å | 1.08Å | |
C10 | H13 | sing | 1.08Å | 1.08Å | |
C13 | H16 | sing | 1.09Å | 1.10Å | |
C13 | H17 | sing | 1.09Å | 1.10Å | |
C13 | H15 | sing | 1.09Å | 1.10Å | |
C2 | H1 | sing | 1.09Å | 1.10Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
C3 | H4 | sing | 1.09Å | 1.10Å | |
N2 | H10 | sing | 0.97Å | 1.00Å | |
C9 | H12 | sing | 1.08Å | 1.08Å | |
C11 | H14 | sing | 1.08Å | 1.08Å | |
C14 | H18 | sing | 1.09Å | 1.10Å | |
C14 | H19 | sing | 1.09Å | 1.10Å | |
CL1 | C14 | sing | 1.80Å | 1.81Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C11 | C10 | C9 | 120.6° | 120.2° |
C10 | C11 | C12 | 119.6° | 120.0° |
C11 | C10 | H13 | 119.7° | 119.9° |
C10 | C11 | H14 | 120.2° | 120.0° |
C10 | C9 | C8 | 120.3° | 120.1° |
C9 | C10 | H13 | 119.7° | 119.9° |
C10 | C9 | H12 | 119.9° | 119.9° |
C11 | C12 | O2 | 125.1° | 120.1° |
C11 | C12 | C7 | 119.8° | 119.8° |
C12 | C11 | H14 | 120.2° | 120.0° |
C9 | C8 | C7 | 120.1° | 120.0° |
C9 | C8 | H11 | 120.0° | 120.0° |
C8 | C9 | H12 | 119.9° | 120.0° |
C13 | O2 | C12 | 117.9° | 117.0° |
O2 | C13 | H16 | 109.5° | 109.5° |
O2 | C13 | H17 | 109.4° | 109.5° |
O2 | C13 | H15 | 109.5° | 109.5° |
O2 | C12 | C7 | 115.1° | 120.1° |
C12 | C7 | C8 | 119.6° | 119.8° |
C12 | C7 | N2 | 116.7° | 120.1° |
C8 | C7 | N2 | 123.7° | 120.1° |
C7 | C8 | H11 | 120.0° | 120.0° |
C7 | N2 | C6 | 126.8° | 120.0° |
C7 | N2 | H10 | 116.6° | 120.0° |
N2 | C6 | O3 | 124.2° | 120.0° |
N2 | C6 | C5 | 114.0° | 120.0° |
C6 | N2 | H10 | 116.6° | 120.0° |
O3 | C6 | C5 | 121.8° | 120.0° |
C6 | C5 | N1 | 114.6° | 109.5° |
C6 | C5 | H9 | 108.2° | 109.4° |
C6 | C5 | H8 | 108.2° | 109.5° |
C5 | N1 | C1 | 122.7° | 120.0° |
C5 | N1 | C2 | 116.9° | 120.0° |
N1 | C5 | H9 | 108.2° | 109.5° |
N1 | C5 | H8 | 108.2° | 109.4° |
C14 | C1 | N1 | 117.6° | 120.0° |
C14 | C1 | O1 | 119.7° | 120.0° |
C1 | C14 | H18 | 108.8° | 109.5° |
C1 | C14 | H19 | 108.8° | 109.5° |
C1 | C14 | CL1 | 112.0° | 109.5° |
C1 | N1 | C2 | 120.3° | 120.0° |
N1 | C1 | O1 | 122.6° | 120.0° |
N1 | C2 | C3 | 113.8° | 109.4° |
N1 | C2 | H1 | 108.4° | 109.5° |
N1 | C2 | H2 | 108.4° | 109.5° |
C2 | C3 | C4 | 112.5° | 109.4° |
C3 | C2 | H1 | 108.4° | 109.5° |
C3 | C2 | H2 | 108.4° | 109.5° |
C2 | C3 | H3 | 108.7° | 109.5° |
C2 | C3 | H4 | 108.7° | 109.5° |
C3 | C4 | H5 | 109.5° | 109.5° |
C3 | C4 | H6 | 109.5° | 109.5° |
C3 | C4 | H7 | 109.5° | 109.5° |
C4 | C3 | H3 | 108.7° | 109.5° |
C4 | C3 | H4 | 108.7° | 109.5° |
H5 | C4 | H6 | 109.5° | 109.5° |
H5 | C4 | H7 | 109.5° | 109.4° |
H6 | C4 | H7 | 109.4° | 109.5° |
H9 | C5 | H8 | 109.4° | 109.5° |
H16 | C13 | H17 | 109.5° | 109.5° |
H16 | C13 | H15 | 109.5° | 109.5° |
H17 | C13 | H15 | 109.5° | 109.4° |
H1 | C2 | H2 | 109.5° | 109.5° |
H3 | C3 | H4 | 109.5° | 109.5° |
H18 | C14 | H19 | 109.5° | 109.5° |
H18 | C14 | CL1 | 108.8° | 109.5° |
H19 | C14 | CL1 | 108.8° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C11 | C10 | C9 | H13 | 180.0° | 179.8° |
C10 | C11 | C12 | H14 | 180.0° | 179.8° |
C11 | C10 | C9 | C8 | 0.0° | 0.2° |
C10 | C11 | C12 | O2 | 179.8° | 180.0° |
C10 | C11 | C12 | C7 | 0.3° | 0.0° |
C11 | C10 | C9 | H12 | 180.0° | 179.7° |
C9 | C10 | C11 | C12 | 0.3° | 0.2° |
C10 | C9 | C8 | H12 | 180.0° | 179.9° |
C10 | C9 | C8 | C7 | 0.4° | 0.0° |
C10 | C9 | C8 | H11 | 179.6° | 180.0° |
C9 | C10 | C11 | H14 | 179.7° | 180.0° |
C11 | C12 | O2 | C13 | 45.8° | 0.0° |
C11 | C12 | O2 | C7 | 179.9° | 180.0° |
C11 | C12 | C7 | C8 | 0.1° | 0.2° |
C11 | C12 | C7 | N2 | 179.2° | 180.0° |
C12 | C11 | C10 | H13 | 179.7° | 180.0° |
C9 | C8 | C7 | C12 | 0.4° | 0.3° |
C9 | C8 | C7 | H11 | 180.0° | 180.0° |
C9 | C8 | C7 | N2 | 179.5° | 180.0° |
C8 | C9 | C10 | H13 | 180.0° | 180.0° |
C13 | O2 | C12 | C7 | 134.3° | 180.0° |
O2 | C13 | H16 | H17 | 120.0° | 120.1° |
O2 | C13 | H16 | H15 | 120.0° | 120.0° |
O2 | C13 | H17 | H15 | 120.0° | 120.0° |
O2 | C12 | C7 | C8 | 179.8° | 179.7° |
O2 | C12 | C7 | N2 | 0.7° | 0.0° |
C12 | O2 | C13 | H16 | 180.0° | 180.0° |
C12 | O2 | C13 | H17 | 60.0° | 59.9° |
C12 | O2 | C13 | H15 | 60.0° | 60.0° |
O2 | C12 | C11 | H14 | 0.2° | 0.2° |
C12 | C7 | C8 | N2 | 179.0° | 179.8° |
C12 | C7 | N2 | C6 | 111.7° | 155.4° |
C12 | C7 | C8 | H11 | 179.6° | 179.7° |
C12 | C7 | N2 | H10 | 68.3° | 24.6° |
C7 | C12 | C11 | H14 | 179.7° | 179.8° |
C8 | C7 | N2 | C6 | 67.4° | 24.8° |
C8 | C7 | N2 | H10 | 112.6° | 155.2° |
C7 | C8 | C9 | H12 | 179.6° | 180.0° |
C7 | N2 | C6 | H10 | 180.0° | 179.9° |
C7 | N2 | C6 | O3 | 35.2° | 5.5° |
C7 | N2 | C6 | C5 | 143.8° | 174.4° |
N2 | C7 | C8 | H11 | 0.5° | 0.0° |
N2 | C6 | O3 | C5 | 179.0° | 179.9° |
N2 | C6 | C5 | N1 | 169.6° | 180.0° |
N2 | C6 | C5 | H9 | 69.7° | 60.0° |
N2 | C6 | C5 | H8 | 48.8° | 60.0° |
O3 | C6 | C5 | N1 | 11.4° | 0.0° |
O3 | C6 | C5 | H9 | 109.4° | 120.0° |
O3 | C6 | C5 | H8 | 132.1° | 119.9° |
O3 | C6 | N2 | H10 | 144.8° | 174.6° |
C6 | C5 | N1 | H9 | 120.8° | 120.0° |
C6 | C5 | N1 | H8 | 120.8° | 120.0° |
C6 | C5 | N1 | C1 | 62.9° | 90.0° |
C6 | C5 | N1 | C2 | 118.8° | 90.2° |
C6 | C5 | H9 | H8 | 117.7° | 120.0° |
C5 | C6 | N2 | H10 | 36.2° | 5.5° |
C5 | N1 | C1 | C14 | 10.6° | 179.7° |
C5 | N1 | C1 | C2 | 178.3° | 179.8° |
C5 | N1 | C1 | O1 | 171.0° | 0.2° |
C5 | N1 | C2 | C3 | 69.1° | 89.8° |
N1 | C5 | H9 | H8 | 117.7° | 120.0° |
C5 | N1 | C2 | H1 | 51.6° | 30.2° |
C5 | N1 | C2 | H2 | 170.3° | 150.2° |
C14 | C1 | N1 | O1 | 178.4° | 179.9° |
C14 | C1 | N1 | C2 | 167.6° | 0.1° |
C1 | C14 | H18 | H19 | 118.8° | 120.0° |
C1 | C14 | H18 | CL1 | 122.3° | 120.0° |
C1 | C14 | H19 | CL1 | 122.3° | 120.0° |
C1 | N1 | C2 | C3 | 109.3° | 90.1° |
C1 | N1 | C5 | H9 | 57.9° | 150.1° |
C1 | N1 | C5 | H8 | 176.4° | 30.1° |
C1 | N1 | C2 | H1 | 130.1° | 150.0° |
C1 | N1 | C2 | H2 | 11.3° | 29.9° |
N1 | C1 | C14 | H18 | 61.9° | 59.9° |
N1 | C1 | C14 | H19 | 57.4° | 60.0° |
N1 | C1 | C14 | CL1 | 177.8° | 179.9° |
C2 | N1 | C1 | O1 | 10.8° | 180.0° |
N1 | C2 | C3 | H1 | 120.7° | 120.0° |
N1 | C2 | C3 | H2 | 120.6° | 120.0° |
N1 | C2 | C3 | C4 | 37.3° | 180.0° |
C2 | N1 | C5 | H9 | 120.5° | 29.7° |
C2 | N1 | C5 | H8 | 2.0° | 149.7° |
N1 | C2 | H1 | H2 | 118.0° | 120.0° |
N1 | C2 | C3 | H3 | 83.2° | 60.0° |
N1 | C2 | C3 | H4 | 157.7° | 60.0° |
O1 | C1 | C14 | H18 | 119.7° | 120.0° |
O1 | C1 | C14 | H19 | 121.1° | 120.1° |
O1 | C1 | C14 | CL1 | 0.7° | 0.0° |
C2 | C3 | C4 | H3 | 120.5° | 120.0° |
C2 | C3 | C4 | H4 | 120.5° | 120.0° |
C2 | C3 | C4 | H5 | 180.0° | 180.0° |
C2 | C3 | C4 | H6 | 60.0° | 60.0° |
C2 | C3 | C4 | H7 | 60.0° | 60.0° |
C3 | C2 | H1 | H2 | 118.0° | 120.0° |
C2 | C3 | H3 | H4 | 118.7° | 120.0° |
C3 | C4 | H5 | H6 | 120.0° | 120.0° |
C3 | C4 | H5 | H7 | 120.0° | 120.0° |
C3 | C4 | H6 | H7 | 120.0° | 120.0° |
C4 | C3 | C2 | H1 | 157.9° | 60.0° |
C4 | C3 | C2 | H2 | 83.4° | 60.0° |
C4 | C3 | H3 | H4 | 118.6° | 120.0° |
H5 | C4 | H6 | H7 | 120.0° | 120.0° |
H5 | C4 | C3 | H3 | 59.6° | 60.0° |
H5 | C4 | C3 | H4 | 59.5° | 60.0° |
H6 | C4 | C3 | H3 | 179.6° | 60.0° |
H6 | C4 | C3 | H4 | 60.5° | 180.0° |
H7 | C4 | C3 | H3 | 60.5° | 180.0° |
H7 | C4 | C3 | H4 | 179.6° | 59.9° |
H11 | C8 | C9 | H12 | 0.3° | 0.0° |
H13 | C10 | C9 | H12 | 0.0° | 0.1° |
H13 | C10 | C11 | H14 | 0.3° | 0.1° |
H16 | C13 | H17 | H15 | 120.0° | 119.9° |
H1 | C2 | C3 | H3 | 37.5° | 60.0° |
H1 | C2 | C3 | H4 | 81.6° | 180.0° |
H2 | C2 | C3 | H3 | 156.2° | 180.0° |
H2 | C2 | C3 | H4 | 37.1° | 60.0° |
H18 | C14 | H19 | CL1 | 118.8° | 120.0° |