U9I
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C17 | C16 | sing | 1.55Å | 1.52Å | |
C17 | C18 | sing | 1.54Å | 1.52Å | |
C16 | C15 | sing | 1.55Å | 1.51Å | |
C18 | N3 | sing | 1.48Å | 1.47Å | |
C15 | N3 | sing | 1.49Å | 1.46Å | |
N3 | C14 | sing | 1.47Å | 1.47Å | |
C4 | C3 | sing | 1.54Å | 1.51Å | |
C4 | N2 | sing | 1.47Å | 1.47Å | |
C3 | N1 | sing | 1.47Å | 1.46Å | |
CL2 | C11 | sing | 1.74Å | 1.73Å | |
N2 | C13 | sing | 1.47Å | 1.48Å | |
N2 | C5 | sing | 1.35Å | 1.36Å | |
C19 | N1 | sing | 1.47Å | 1.47Å | |
C19 | C13 | sing | 1.53Å | 1.51Å | |
C14 | C13 | sing | 1.53Å | 1.54Å | |
C6 | C5 | sing | 1.51Å | 1.52Å | |
C6 | C7 | sing | 1.51Å | 1.50Å | |
C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
C12 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
N1 | C2 | sing | 1.35Å | 1.35Å | |
C5 | O3 | doub | 1.21Å | 1.23Å | |
C11 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
C2 | O1 | sing | 1.35Å | 1.34Å | |
C2 | O2 | doub | 1.21Å | 1.21Å | |
O1 | C1 | sing | 1.45Å | 1.44Å | |
C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
C10 | CL1 | sing | 1.74Å | 1.73Å | |
C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
C1 | H2 | sing | 1.09Å | 1.10Å | |
C1 | H3 | sing | 1.09Å | 1.10Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C12 | H12 | sing | 1.08Å | 1.08Å | |
C13 | H13 | sing | 1.09Å | 1.10Å | |
C14 | H15 | sing | 1.09Å | 1.10Å | |
C14 | H14 | sing | 1.09Å | 1.10Å | |
C15 | H16 | sing | 1.09Å | 1.10Å | |
C15 | H17 | sing | 1.09Å | 1.10Å | |
C16 | H19 | sing | 1.09Å | 1.10Å | |
C16 | H18 | sing | 1.09Å | 1.10Å | |
C17 | H20 | sing | 1.09Å | 1.10Å | |
C17 | H21 | sing | 1.09Å | 1.10Å | |
C18 | H22 | sing | 1.09Å | 1.10Å | |
C18 | H23 | sing | 1.09Å | 1.10Å | |
C19 | H24 | sing | 1.09Å | 1.10Å | |
C19 | H25 | sing | 1.09Å | 1.10Å | |
C3 | H4 | sing | 1.09Å | 1.10Å | |
C3 | H5 | sing | 1.09Å | 1.10Å | |
C4 | H6 | sing | 1.09Å | 1.10Å | |
C4 | H7 | sing | 1.09Å | 1.10Å | |
C6 | H8 | sing | 1.09Å | 1.10Å | |
C6 | H9 | sing | 1.09Å | 1.10Å | |
C8 | H10 | sing | 1.08Å | 1.08Å | |
C9 | H11 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C16 | C17 | C18 | 104.7° | 105.1° |
C17 | C16 | C15 | 103.9° | 102.9° |
C17 | C16 | H19 | 110.8° | 110.7° |
C17 | C16 | H18 | 110.8° | 110.9° |
C16 | C17 | H20 | 110.6° | 110.3° |
C16 | C17 | H21 | 110.7° | 110.3° |
C17 | C18 | N3 | 103.9° | 107.1° |
C18 | C17 | H20 | 110.7° | 110.4° |
C18 | C17 | H21 | 110.7° | 110.3° |
C17 | C18 | H22 | 110.8° | 109.9° |
C17 | C18 | H23 | 110.8° | 109.9° |
C16 | C15 | N3 | 102.9° | 103.2° |
C16 | C15 | H16 | 111.1° | 110.7° |
C16 | C15 | H17 | 111.1° | 110.8° |
C15 | C16 | H19 | 110.9° | 110.7° |
C15 | C16 | H18 | 110.9° | 110.7° |
C18 | N3 | C15 | 101.5° | 105.8° |
C18 | N3 | C14 | 115.1° | 111.0° |
N3 | C18 | H22 | 110.8° | 109.9° |
N3 | C18 | H23 | 110.8° | 109.9° |
C15 | N3 | C14 | 112.8° | 111.0° |
N3 | C15 | H16 | 111.1° | 110.7° |
N3 | C15 | H17 | 111.1° | 110.7° |
N3 | C14 | C13 | 116.7° | 109.5° |
N3 | C14 | H15 | 107.6° | 109.5° |
N3 | C14 | H14 | 107.6° | 109.5° |
C3 | C4 | N2 | 109.4° | 108.5° |
C4 | C3 | N1 | 112.2° | 108.7° |
C4 | C3 | H4 | 108.8° | 109.6° |
C4 | C3 | H5 | 108.8° | 109.6° |
C3 | C4 | H6 | 109.5° | 109.6° |
C3 | C4 | H7 | 109.5° | 109.6° |
C4 | N2 | C13 | 114.5° | 118.8° |
C4 | N2 | C5 | 127.9° | 120.6° |
N2 | C4 | H6 | 109.5° | 109.8° |
N2 | C4 | H7 | 109.5° | 109.6° |
C3 | N1 | C19 | 115.3° | 118.8° |
C3 | N1 | C2 | 119.0° | 120.6° |
N1 | C3 | H4 | 108.8° | 109.7° |
N1 | C3 | H5 | 108.8° | 109.6° |
CL2 | C11 | C12 | 118.8° | 120.0° |
CL2 | C11 | C10 | 120.7° | 120.0° |
C13 | N2 | C5 | 117.6° | 120.6° |
N2 | C13 | C19 | 111.5° | 108.8° |
N2 | C13 | C14 | 111.4° | 109.6° |
N2 | C13 | H13 | 107.5° | 109.6° |
N2 | C5 | C6 | 119.6° | 120.0° |
N2 | C5 | O3 | 121.4° | 120.0° |
N1 | C19 | C13 | 112.4° | 108.6° |
C19 | N1 | C2 | 125.6° | 120.6° |
N1 | C19 | H24 | 108.7° | 109.6° |
N1 | C19 | H25 | 108.7° | 109.6° |
C19 | C13 | C14 | 112.2° | 109.6° |
C19 | C13 | H13 | 107.1° | 109.6° |
C13 | C19 | H24 | 108.7° | 109.6° |
C13 | C19 | H25 | 108.7° | 109.5° |
C14 | C13 | H13 | 106.8° | 109.6° |
C13 | C14 | H15 | 107.6° | 109.5° |
C13 | C14 | H14 | 107.6° | 109.5° |
C5 | C6 | C7 | 113.9° | 109.5° |
C6 | C5 | O3 | 119.0° | 120.0° |
C5 | C6 | H8 | 108.3° | 109.5° |
C5 | C6 | H9 | 108.4° | 109.5° |
C6 | C7 | C12 | 120.5° | 120.0° |
C6 | C7 | C8 | 121.0° | 119.9° |
C7 | C6 | H8 | 108.4° | 109.5° |
C7 | C6 | H9 | 108.4° | 109.5° |
C11 | C12 | C7 | 120.3° | 120.0° |
C12 | C11 | C10 | 120.4° | 120.0° |
C11 | C12 | H12 | 119.8° | 120.0° |
C12 | C7 | C8 | 118.5° | 120.1° |
C7 | C12 | H12 | 119.9° | 120.0° |
N1 | C2 | O1 | 112.5° | 119.9° |
N1 | C2 | O2 | 123.7° | 120.0° |
C11 | C10 | C9 | 119.9° | 120.0° |
C11 | C10 | CL1 | 121.0° | 120.0° |
C7 | C8 | C9 | 121.5° | 120.0° |
C7 | C8 | H10 | 119.2° | 120.0° |
O1 | C2 | O2 | 123.8° | 120.0° |
C2 | O1 | C1 | 114.9° | 117.0° |
O1 | C1 | H2 | 109.5° | 109.5° |
O1 | C1 | H3 | 109.5° | 109.4° |
O1 | C1 | H1 | 109.5° | 109.5° |
C9 | C10 | CL1 | 119.1° | 120.0° |
C10 | C9 | C8 | 119.4° | 120.0° |
C10 | C9 | H11 | 120.3° | 120.1° |
C9 | C8 | H10 | 119.3° | 120.0° |
C8 | C9 | H11 | 120.3° | 119.9° |
H2 | C1 | H3 | 109.4° | 109.5° |
H2 | C1 | H1 | 109.4° | 109.5° |
H3 | C1 | H1 | 109.5° | 109.5° |
H15 | C14 | H14 | 109.5° | 109.4° |
H16 | C15 | H17 | 109.5° | 110.6° |
H19 | C16 | H18 | 109.5° | 110.7° |
H20 | C17 | H21 | 109.5° | 110.4° |
H22 | C18 | H23 | 109.4° | 110.1° |
H24 | C19 | H25 | 109.5° | 109.7° |
H4 | C3 | H5 | 109.5° | 109.6° |
H6 | C4 | H7 | 109.5° | 109.8° |
H8 | C6 | H9 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C16 | C17 | C18 | H20 | 119.2° | 118.9° |
C16 | C17 | C18 | H21 | 119.2° | 118.9° |
C17 | C16 | C15 | H19 | 119.1° | 118.3° |
C17 | C16 | C15 | H18 | 119.1° | 118.5° |
C16 | C17 | C18 | N3 | 22.6° | 1.3° |
C17 | C16 | C15 | N3 | 33.1° | 37.4° |
C17 | C16 | C15 | H16 | 85.8° | 81.0° |
C17 | C16 | C15 | H17 | 152.1° | 155.9° |
C17 | C16 | H19 | H18 | 122.6° | 123.4° |
C16 | C17 | H20 | H21 | 122.2° | 122.1° |
C16 | C17 | C18 | H22 | 141.7° | 120.5° |
C16 | C17 | C18 | H23 | 96.6° | 118.1° |
C18 | C17 | C16 | C15 | 6.4° | 21.9° |
C17 | C18 | N3 | H22 | 119.1° | 119.3° |
C17 | C18 | N3 | H23 | 119.1° | 119.4° |
C17 | C18 | N3 | C15 | 43.6° | 25.4° |
C17 | C18 | N3 | C14 | 165.8° | 145.9° |
C18 | C17 | C16 | H19 | 125.5° | 96.4° |
C18 | C17 | C16 | H18 | 112.7° | 140.3° |
C18 | C17 | H20 | H21 | 122.2° | 122.2° |
C17 | C18 | H22 | H23 | 122.5° | 121.2° |
C16 | C15 | N3 | C18 | 47.8° | 39.2° |
C16 | C15 | N3 | H16 | 118.9° | 118.4° |
C16 | C15 | N3 | H17 | 118.9° | 118.6° |
C16 | C15 | N3 | C14 | 171.6° | 159.7° |
C16 | C15 | H16 | H17 | 123.0° | 123.2° |
C15 | C16 | H19 | H18 | 122.6° | 123.2° |
C15 | C16 | C17 | H20 | 125.6° | 140.9° |
C15 | C16 | C17 | H21 | 112.9° | 97.0° |
C18 | N3 | C15 | C14 | 123.8° | 120.5° |
C18 | N3 | C14 | C13 | 79.7° | 78.1° |
C18 | N3 | C14 | H15 | 41.3° | 161.8° |
C18 | N3 | C14 | H14 | 159.2° | 41.9° |
C18 | N3 | C15 | H16 | 71.1° | 79.2° |
C18 | N3 | C15 | H17 | 166.7° | 157.8° |
N3 | C18 | C17 | H20 | 96.7° | 117.6° |
N3 | C18 | C17 | H21 | 141.8° | 120.1° |
N3 | C18 | H22 | H23 | 122.6° | 121.2° |
C15 | N3 | C14 | C13 | 164.3° | 164.5° |
C15 | N3 | C14 | H15 | 74.6° | 44.5° |
C15 | N3 | C14 | H14 | 43.3° | 75.4° |
N3 | C15 | H16 | H17 | 123.1° | 123.0° |
N3 | C15 | C16 | H19 | 152.2° | 80.9° |
N3 | C15 | C16 | H18 | 85.9° | 155.9° |
C15 | N3 | C18 | H22 | 162.7° | 144.7° |
C15 | N3 | C18 | H23 | 75.5° | 94.0° |
N3 | C14 | C13 | N2 | 35.4° | 178.3° |
N3 | C14 | C13 | C19 | 90.4° | 62.4° |
N3 | C14 | C13 | H15 | 121.0° | 120.1° |
N3 | C14 | C13 | H14 | 121.0° | 120.0° |
N3 | C14 | C13 | H13 | 152.5° | 58.0° |
N3 | C14 | H15 | H14 | 116.7° | 120.0° |
C14 | N3 | C15 | H16 | 52.7° | 41.3° |
C14 | N3 | C15 | H17 | 69.5° | 81.7° |
C14 | N3 | C18 | H22 | 75.1° | 94.8° |
C14 | N3 | C18 | H23 | 46.7° | 26.5° |
C3 | C4 | N2 | H6 | 120.0° | 119.8° |
C3 | C4 | N2 | H7 | 120.0° | 119.6° |
C4 | C3 | N1 | H4 | 120.4° | 119.8° |
C4 | C3 | N1 | H5 | 120.4° | 119.8° |
C3 | C4 | N2 | C13 | 58.5° | 55.0° |
C3 | C4 | N2 | C5 | 119.6° | 124.8° |
C4 | C3 | N1 | C19 | 2.7° | 55.1° |
C4 | C3 | N1 | C2 | 176.9° | 124.8° |
C4 | C3 | H4 | H5 | 118.8° | 120.4° |
C3 | C4 | H6 | H7 | 120.0° | 120.4° |
N2 | C4 | C3 | N1 | 50.8° | 49.3° |
C4 | N2 | C13 | C5 | 178.4° | 179.8° |
C4 | N2 | C13 | C19 | 11.2° | 55.3° |
C4 | N2 | C13 | C14 | 115.0° | 175.1° |
C4 | N2 | C5 | C6 | 3.8° | 5.1° |
C4 | N2 | C5 | O3 | 177.8° | 174.9° |
C4 | N2 | C13 | H13 | 128.3° | 64.5° |
N2 | C4 | C3 | H4 | 69.6° | 169.1° |
N2 | C4 | C3 | H5 | 171.2° | 70.5° |
N2 | C4 | H6 | H7 | 120.0° | 120.5° |
C3 | N1 | C19 | C2 | 179.6° | 180.0° |
C3 | N1 | C19 | C13 | 50.5° | 55.3° |
C3 | N1 | C2 | O1 | 162.7° | 0.1° |
C3 | N1 | C2 | O2 | 16.9° | 180.0° |
C3 | N1 | C19 | H24 | 171.0° | 64.5° |
C3 | N1 | C19 | H25 | 69.9° | 175.0° |
N1 | C3 | H4 | H5 | 118.8° | 120.4° |
N1 | C3 | C4 | H6 | 69.2° | 169.2° |
N1 | C3 | C4 | H7 | 170.8° | 70.4° |
CL2 | C11 | C12 | C10 | 179.9° | 180.0° |
CL2 | C11 | C12 | C7 | 179.7° | 180.0° |
CL2 | C11 | C10 | C9 | 179.9° | 179.9° |
CL2 | C11 | C10 | CL1 | 0.1° | 0.2° |
CL2 | C11 | C12 | H12 | 0.3° | 0.0° |
N2 | C13 | C19 | N1 | 42.7° | 49.5° |
N2 | C13 | C19 | C14 | 125.7° | 119.8° |
N2 | C13 | C19 | H13 | 117.4° | 119.8° |
N2 | C13 | C14 | H13 | 117.1° | 120.3° |
C13 | N2 | C5 | C6 | 174.3° | 175.1° |
C13 | N2 | C5 | O3 | 4.1° | 4.9° |
N2 | C13 | C14 | H15 | 156.5° | 61.6° |
N2 | C13 | C14 | H14 | 85.6° | 58.3° |
N2 | C13 | C19 | H24 | 163.1° | 70.3° |
N2 | C13 | C19 | H25 | 77.7° | 169.3° |
C13 | N2 | C4 | H6 | 61.5° | 174.8° |
C13 | N2 | C4 | H7 | 178.5° | 64.6° |
C5 | N2 | C13 | C19 | 167.2° | 124.5° |
C5 | N2 | C13 | C14 | 66.6° | 4.7° |
N2 | C5 | C6 | O3 | 178.4° | 180.0° |
N2 | C5 | C6 | C7 | 178.9° | 180.0° |
C5 | N2 | C13 | H13 | 50.0° | 115.6° |
C5 | N2 | C4 | H6 | 120.4° | 5.0° |
C5 | N2 | C4 | H7 | 0.4° | 115.6° |
N2 | C5 | C6 | H8 | 60.5° | 60.0° |
N2 | C5 | C6 | H9 | 58.2° | 60.0° |
N1 | C19 | C13 | H24 | 120.5° | 119.8° |
N1 | C19 | C13 | H25 | 120.4° | 119.7° |
N1 | C19 | C13 | C14 | 168.4° | 169.3° |
C19 | N1 | C2 | O1 | 17.7° | 180.0° |
C19 | N1 | C2 | O2 | 162.7° | 0.0° |
N1 | C19 | C13 | H13 | 74.7° | 70.3° |
N1 | C19 | H24 | H25 | 118.6° | 120.5° |
C19 | N1 | C3 | H4 | 123.1° | 175.0° |
C19 | N1 | C3 | H5 | 117.7° | 64.6° |
C19 | C13 | C14 | H13 | 117.1° | 120.4° |
C13 | C19 | N1 | C2 | 129.0° | 124.7° |
C19 | C13 | C14 | H15 | 30.7° | 57.7° |
C19 | C13 | C14 | H14 | 148.6° | 177.6° |
C13 | C19 | H24 | H25 | 118.7° | 120.3° |
C13 | C14 | H15 | H14 | 116.7° | 120.0° |
C14 | C13 | C19 | H24 | 71.1° | 49.5° |
C14 | C13 | C19 | H25 | 48.0° | 70.9° |
C5 | C6 | C7 | H8 | 120.6° | 120.0° |
C5 | C6 | C7 | H9 | 120.7° | 120.0° |
C5 | C6 | C7 | C12 | 95.3° | 90.0° |
C5 | C6 | C7 | C8 | 85.7° | 90.0° |
C5 | C6 | H8 | H9 | 118.0° | 120.0° |
C6 | C7 | C12 | C11 | 179.6° | 180.0° |
C6 | C7 | C12 | C8 | 179.1° | 179.9° |
C7 | C6 | C5 | O3 | 0.5° | 0.0° |
C6 | C7 | C8 | C9 | 179.7° | 179.9° |
C6 | C7 | C12 | H12 | 0.4° | 0.0° |
C7 | C6 | H8 | H9 | 118.0° | 120.0° |
C6 | C7 | C8 | H10 | 0.2° | 0.0° |
C11 | C12 | C7 | H12 | 180.0° | 180.0° |
C11 | C12 | C7 | C8 | 0.5° | 0.1° |
C12 | C11 | C10 | C9 | 0.1° | 0.1° |
C12 | C11 | C10 | CL1 | 180.0° | 179.8° |
C7 | C12 | C11 | C10 | 0.2° | 0.0° |
C12 | C7 | C8 | C9 | 0.6° | 0.1° |
C12 | C7 | C6 | H8 | 25.4° | 30.0° |
C12 | C7 | C6 | H9 | 144.1° | 150.0° |
C12 | C7 | C8 | H10 | 179.3° | 180.0° |
N1 | C2 | O1 | O2 | 179.6° | 179.9° |
N1 | C2 | O1 | C1 | 177.4° | 179.9° |
C2 | N1 | C19 | H24 | 8.6° | 115.5° |
C2 | N1 | C19 | H25 | 110.5° | 5.0° |
C2 | N1 | C3 | H4 | 56.5° | 5.0° |
C2 | N1 | C3 | H5 | 62.7° | 115.4° |
O3 | C5 | C6 | H8 | 121.1° | 120.0° |
O3 | C5 | C6 | H9 | 120.2° | 120.0° |
C11 | C10 | C9 | CL1 | 180.0° | 179.8° |
C11 | C10 | C9 | C8 | 0.0° | 0.1° |
C10 | C11 | C12 | H12 | 179.8° | 180.0° |
C11 | C10 | C9 | H11 | 180.0° | 179.8° |
C7 | C8 | C9 | C10 | 0.4° | 0.0° |
C7 | C8 | C9 | H10 | 180.0° | 179.9° |
C8 | C7 | C12 | H12 | 179.5° | 179.9° |
C8 | C7 | C6 | H8 | 153.7° | 150.0° |
C8 | C7 | C6 | H9 | 35.0° | 30.0° |
C7 | C8 | C9 | H11 | 179.6° | 179.7° |
C2 | O1 | C1 | H2 | 180.0° | 60.0° |
C2 | O1 | C1 | H3 | 60.0° | 60.0° |
C2 | O1 | C1 | H1 | 60.0° | 180.0° |
O2 | C2 | O1 | C1 | 2.2° | 0.0° |
O1 | C1 | H2 | H3 | 120.0° | 120.0° |
O1 | C1 | H2 | H1 | 120.0° | 120.0° |
O1 | C1 | H3 | H1 | 120.0° | 120.0° |
C10 | C9 | C8 | H11 | 180.0° | 179.7° |
C10 | C9 | C8 | H10 | 179.6° | 180.0° |
CL1 | C10 | C9 | C8 | 180.0° | 179.8° |
CL1 | C10 | C9 | H11 | 0.0° | 0.1° |
H2 | C1 | H3 | H1 | 120.0° | 120.0° |
H13 | C13 | C14 | H15 | 86.4° | 178.1° |
H13 | C13 | C14 | H14 | 31.5° | 62.0° |
H13 | C13 | C19 | H24 | 45.8° | 169.9° |
H13 | C13 | C19 | H25 | 164.9° | 49.5° |
H16 | C15 | C16 | H19 | 33.3° | 160.6° |
H16 | C15 | C16 | H18 | 155.1° | 37.5° |
H17 | C15 | C16 | H19 | 88.8° | 37.6° |
H17 | C15 | C16 | H18 | 33.0° | 85.5° |
H19 | C16 | C17 | H20 | 115.3° | 22.6° |
H19 | C16 | C17 | H21 | 6.3° | 144.7° |
H18 | C16 | C17 | H20 | 6.5° | 100.7° |
H18 | C16 | C17 | H21 | 128.0° | 21.5° |
H20 | C17 | C18 | H22 | 22.5° | 1.7° |
H20 | C17 | C18 | H23 | 144.2° | 123.0° |
H21 | C17 | C18 | H22 | 99.1° | 120.6° |
H21 | C17 | C18 | H23 | 22.7° | 0.7° |
H4 | C3 | C4 | H6 | 170.4° | 71.0° |
H4 | C3 | C4 | H7 | 50.4° | 49.5° |
H5 | C3 | C4 | H6 | 51.2° | 49.4° |
H5 | C3 | C4 | H7 | 68.8° | 169.9° |
H10 | C8 | C9 | H11 | 0.4° | 0.2° |