13Q
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CL1 | C3 | sing | 1.74Å | 1.67Å | |
C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
C3 | C2 | sing | 1.38Å | 1.37Å | Aromatic |
C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
C20 | C21 | sing | 1.53Å | 1.52Å | |
C20 | C19 | sing | 1.53Å | 1.54Å | |
C21 | C19 | sing | 1.53Å | 1.53Å | |
C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
C19 | C18 | sing | 1.53Å | 1.55Å | |
C6 | C7 | sing | 1.51Å | 1.51Å | |
CL2 | C15 | sing | 1.74Å | 1.72Å | |
C18 | N1 | sing | 1.47Å | 1.49Å | |
C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
C15 | C16 | sing | 1.38Å | 1.36Å | Aromatic |
C7 | N1 | sing | 1.46Å | 1.47Å | |
C7 | C11 | sing | 1.53Å | 1.53Å | |
N1 | C8 | sing | 1.33Å | 1.36Å | |
C14 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
C16 | C17 | doub | 1.38Å | 1.37Å | Aromatic |
C12 | C11 | sing | 1.51Å | 1.51Å | |
C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
C11 | C10 | sing | 1.53Å | 1.54Å | |
C17 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
C8 | O1 | doub | 1.21Å | 1.26Å | |
C8 | C9 | sing | 1.50Å | 1.53Å | |
C10 | C9 | sing | 1.53Å | 1.53Å | |
C9 | C22 | sing | 1.53Å | 1.54Å | |
C22 | C23 | sing | 1.51Å | 1.50Å | |
C23 | O3 | sing | 1.34Å | 1.28Å | |
C23 | O2 | doub | 1.21Å | 1.25Å | |
C1 | H1 | sing | 1.08Å | 1.08Å | |
C2 | H2 | sing | 1.08Å | 1.08Å | |
C4 | H3 | sing | 1.08Å | 1.08Å | |
C5 | H4 | sing | 1.08Å | 1.08Å | |
C7 | H5 | sing | 1.09Å | 1.10Å | |
C9 | H6 | sing | 1.09Å | 1.10Å | |
C10 | H8 | sing | 1.09Å | 1.10Å | |
C10 | H7 | sing | 1.09Å | 1.10Å | |
C11 | H9 | sing | 1.09Å | 1.10Å | |
C13 | H10 | sing | 1.08Å | 1.08Å | |
C14 | H11 | sing | 1.08Å | 1.08Å | |
O3 | H23 | sing | 0.97Å | 0.95Å | |
C16 | H12 | sing | 1.08Å | 1.08Å | |
C17 | H13 | sing | 1.08Å | 1.08Å | |
C18 | H15 | sing | 1.09Å | 1.10Å | |
C18 | H14 | sing | 1.09Å | 1.10Å | |
C19 | H16 | sing | 1.09Å | 1.10Å | |
C20 | H18 | sing | 1.09Å | 1.10Å | |
C20 | H17 | sing | 1.09Å | 1.10Å | |
C21 | H20 | sing | 1.09Å | 1.10Å | |
C21 | H19 | sing | 1.09Å | 1.10Å | |
C22 | H22 | sing | 1.09Å | 1.10Å | |
C22 | H21 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CL1 | C3 | C4 | 120.6° | 120.0° |
CL1 | C3 | C2 | 117.9° | 120.1° |
C4 | C3 | C2 | 121.2° | 119.9° |
C3 | C4 | C5 | 119.4° | 120.0° |
C3 | C4 | H3 | 120.3° | 120.0° |
C3 | C2 | C1 | 119.0° | 120.0° |
C3 | C2 | H2 | 120.5° | 120.0° |
C4 | C5 | C6 | 119.7° | 120.0° |
C5 | C4 | H3 | 120.3° | 120.0° |
C4 | C5 | H4 | 120.1° | 120.0° |
C21 | C20 | C19 | 60.0° | 60.0° |
C20 | C21 | C19 | 60.6° | 60.0° |
C21 | C20 | H18 | 120.0° | 117.5° |
C21 | C20 | H17 | 120.0° | 117.5° |
C20 | C21 | H20 | 119.9° | 117.5° |
C20 | C21 | H19 | 119.9° | 117.5° |
C20 | C19 | C21 | 59.4° | 60.0° |
C20 | C19 | C18 | 113.6° | 117.5° |
C20 | C19 | H16 | 114.1° | 117.5° |
C19 | C20 | H18 | 120.0° | 117.5° |
C19 | C20 | H17 | 120.0° | 117.5° |
C21 | C19 | C18 | 128.5° | 117.5° |
C21 | C19 | H16 | 114.3° | 117.4° |
C19 | C21 | H20 | 119.9° | 117.6° |
C19 | C21 | H19 | 119.9° | 117.5° |
C2 | C1 | C6 | 120.4° | 120.0° |
C2 | C1 | H1 | 119.8° | 120.0° |
C1 | C2 | H2 | 120.5° | 120.0° |
C5 | C6 | C1 | 119.7° | 120.1° |
C5 | C6 | C7 | 118.0° | 120.0° |
C6 | C5 | H4 | 120.2° | 120.0° |
C1 | C6 | C7 | 121.8° | 119.9° |
C6 | C1 | H1 | 119.8° | 120.0° |
C19 | C18 | N1 | 108.4° | 109.5° |
C19 | C18 | H15 | 109.7° | 109.5° |
C19 | C18 | H14 | 109.7° | 109.4° |
C18 | C19 | H16 | 114.0° | 115.6° |
C6 | C7 | N1 | 113.1° | 109.3° |
C6 | C7 | C11 | 111.4° | 109.3° |
C6 | C7 | H5 | 105.5° | 109.3° |
CL2 | C15 | C14 | 126.8° | 120.0° |
CL2 | C15 | C16 | 116.2° | 120.0° |
C18 | N1 | C7 | 115.5° | 118.0° |
C18 | N1 | C8 | 120.9° | 117.9° |
N1 | C18 | H15 | 109.7° | 109.4° |
N1 | C18 | H14 | 109.7° | 109.5° |
C14 | C15 | C16 | 116.8° | 120.0° |
C15 | C14 | C12 | 120.7° | 120.0° |
C15 | C14 | H11 | 119.6° | 119.9° |
C15 | C16 | C17 | 123.3° | 120.0° |
C15 | C16 | H12 | 118.3° | 120.0° |
N1 | C7 | C11 | 114.6° | 110.5° |
C7 | N1 | C8 | 123.2° | 124.1° |
N1 | C7 | H5 | 106.0° | 109.3° |
C7 | C11 | C12 | 110.8° | 109.6° |
C7 | C11 | C10 | 108.0° | 108.7° |
C11 | C7 | H5 | 105.3° | 109.2° |
C7 | C11 | H9 | 107.1° | 109.6° |
N1 | C8 | O1 | 119.4° | 118.2° |
N1 | C8 | C9 | 119.7° | 123.5° |
C14 | C12 | C11 | 120.1° | 120.0° |
C14 | C12 | C13 | 119.5° | 120.0° |
C12 | C14 | H11 | 119.7° | 120.1° |
C16 | C17 | C13 | 119.2° | 120.0° |
C17 | C16 | H12 | 118.3° | 120.0° |
C16 | C17 | H13 | 120.4° | 120.0° |
C11 | C12 | C13 | 120.4° | 120.0° |
C12 | C11 | C10 | 116.3° | 109.6° |
C12 | C11 | H9 | 107.3° | 109.7° |
C12 | C13 | C17 | 118.5° | 120.0° |
C12 | C13 | H10 | 120.7° | 120.0° |
C11 | C10 | C9 | 108.1° | 108.4° |
C11 | C10 | H8 | 109.8° | 109.7° |
C11 | C10 | H7 | 109.8° | 109.7° |
C10 | C11 | H9 | 106.9° | 109.6° |
C17 | C13 | H10 | 120.7° | 120.0° |
C13 | C17 | H13 | 120.4° | 119.9° |
O1 | C8 | C9 | 121.0° | 118.3° |
C8 | C9 | C10 | 113.1° | 109.9° |
C8 | C9 | C22 | 112.7° | 109.4° |
C8 | C9 | H6 | 106.7° | 109.4° |
C10 | C9 | C22 | 110.4° | 109.4° |
C10 | C9 | H6 | 106.8° | 109.4° |
C9 | C10 | H8 | 109.8° | 109.7° |
C9 | C10 | H7 | 109.8° | 109.7° |
C9 | C22 | C23 | 113.7° | 109.5° |
C22 | C9 | H6 | 106.7° | 109.3° |
C9 | C22 | H22 | 108.4° | 109.4° |
C9 | C22 | H21 | 108.4° | 109.5° |
C22 | C23 | O3 | 114.9° | 120.0° |
C22 | C23 | O2 | 127.8° | 120.0° |
C23 | C22 | H22 | 108.4° | 109.5° |
C23 | C22 | H21 | 108.4° | 109.5° |
O3 | C23 | O2 | 117.2° | 120.0° |
C23 | O3 | H23 | 109.5° | 117.0° |
H8 | C10 | H7 | 109.5° | 109.7° |
H15 | C18 | H14 | 109.5° | 109.5° |
H18 | C20 | H17 | 109.5° | 115.6° |
H20 | C21 | H19 | 109.5° | 115.6° |
H22 | C22 | H21 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CL1 | C3 | C4 | C2 | 174.5° | 179.9° |
CL1 | C3 | C4 | C5 | 169.3° | 180.0° |
CL1 | C3 | C2 | C1 | 175.8° | 180.0° |
CL1 | C3 | C2 | H2 | 4.2° | 0.0° |
CL1 | C3 | C4 | H3 | 10.8° | 0.1° |
C3 | C4 | C5 | H3 | 180.0° | 179.9° |
C4 | C3 | C2 | C1 | 1.2° | 0.0° |
C3 | C4 | C5 | C6 | 6.0° | 0.1° |
C4 | C3 | C2 | H2 | 178.8° | 179.9° |
C3 | C4 | C5 | H4 | 174.0° | 180.0° |
C2 | C3 | C4 | C5 | 5.3° | 0.1° |
C3 | C2 | C1 | H2 | 180.0° | 180.0° |
C3 | C2 | C1 | C6 | 6.9° | 0.0° |
C3 | C2 | C1 | H1 | 173.1° | 179.7° |
C2 | C3 | C4 | H3 | 174.7° | 180.0° |
C4 | C5 | C6 | H4 | 180.0° | 180.0° |
C4 | C5 | C6 | C1 | 0.4° | 0.0° |
C4 | C5 | C6 | C7 | 172.9° | 179.7° |
C21 | C20 | C19 | H18 | 109.5° | 107.5° |
C21 | C20 | C19 | H17 | 109.5° | 107.5° |
C20 | C21 | C19 | H20 | 109.6° | 107.5° |
C20 | C21 | C19 | H19 | 109.7° | 107.4° |
C21 | C20 | C19 | C18 | 122.0° | 107.5° |
C21 | C20 | C19 | H16 | 105.0° | 107.4° |
C21 | C20 | H18 | H17 | 144.8° | 145.7° |
C20 | C21 | H20 | H19 | 144.4° | 145.7° |
C20 | C19 | C18 | H16 | 133.1° | 145.8° |
C20 | C19 | C18 | N1 | 110.3° | 175.6° |
C20 | C19 | C18 | H15 | 9.5° | 64.5° |
C20 | C19 | C18 | H14 | 129.9° | 55.5° |
C19 | C20 | H18 | H17 | 144.7° | 145.7° |
C21 | C19 | C18 | H16 | 158.2° | 145.6° |
C21 | C19 | C18 | N1 | 179.1° | 115.8° |
C21 | C19 | C18 | H15 | 59.3° | 4.2° |
C21 | C19 | C18 | H14 | 61.1° | 124.2° |
C19 | C21 | H20 | H19 | 144.4° | 145.7° |
C2 | C1 | C6 | C5 | 6.1° | 0.0° |
C2 | C1 | C6 | H1 | 180.0° | 179.7° |
C2 | C1 | C6 | C7 | 166.1° | 179.7° |
C5 | C6 | C1 | C7 | 172.2° | 179.7° |
C5 | C6 | C7 | N1 | 104.5° | 47.8° |
C5 | C6 | C7 | C11 | 124.7° | 73.2° |
C5 | C6 | C1 | H1 | 173.9° | 179.7° |
C6 | C5 | C4 | H3 | 174.0° | 180.0° |
C5 | C6 | C7 | H5 | 10.9° | 167.4° |
C1 | C6 | C7 | N1 | 83.1° | 132.5° |
C1 | C6 | C7 | C11 | 47.7° | 106.5° |
C6 | C1 | C2 | H2 | 173.1° | 180.0° |
C1 | C6 | C5 | H4 | 179.6° | 180.0° |
C1 | C6 | C7 | H5 | 161.4° | 12.9° |
C19 | C18 | N1 | H15 | 119.8° | 120.0° |
C19 | C18 | N1 | H14 | 119.8° | 120.0° |
C19 | C18 | N1 | C7 | 115.1° | 94.9° |
C19 | C18 | N1 | C8 | 71.3° | 85.1° |
C19 | C18 | H15 | H14 | 120.5° | 120.0° |
C18 | C19 | C20 | H18 | 128.5° | 0.0° |
C18 | C19 | C20 | H17 | 12.6° | 145.0° |
C18 | C19 | C21 | H20 | 12.5° | 145.0° |
C18 | C19 | C21 | H19 | 153.2° | 0.1° |
C6 | C7 | N1 | C18 | 38.5° | 40.6° |
C6 | C7 | N1 | C11 | 129.1° | 120.3° |
C6 | C7 | N1 | H5 | 115.2° | 119.6° |
C6 | C7 | C11 | H5 | 113.9° | 119.5° |
C6 | C7 | N1 | C8 | 148.1° | 139.4° |
C6 | C7 | C11 | C12 | 53.2° | 69.2° |
C6 | C7 | C11 | C10 | 178.4° | 171.1° |
C7 | C6 | C1 | H1 | 13.9° | 0.0° |
C7 | C6 | C5 | H4 | 7.1° | 0.3° |
C6 | C7 | C11 | H9 | 63.5° | 51.3° |
CL2 | C15 | C14 | C16 | 174.5° | 180.0° |
CL2 | C15 | C14 | C12 | 172.6° | 180.0° |
CL2 | C15 | C16 | C17 | 174.2° | 179.7° |
CL2 | C15 | C14 | H11 | 7.4° | 0.0° |
CL2 | C15 | C16 | H12 | 5.8° | 0.0° |
C18 | N1 | C7 | C8 | 173.4° | 180.0° |
C18 | N1 | C7 | C11 | 167.6° | 160.9° |
C18 | N1 | C8 | O1 | 2.8° | 2.2° |
C18 | N1 | C8 | C9 | 177.9° | 177.8° |
C18 | N1 | C7 | H5 | 76.7° | 79.0° |
N1 | C18 | H15 | H14 | 120.5° | 120.0° |
N1 | C18 | C19 | H16 | 22.7° | 29.8° |
C15 | C14 | C12 | H11 | 180.0° | 180.0° |
C14 | C15 | C16 | C17 | 10.6° | 0.3° |
C15 | C14 | C12 | C11 | 175.9° | 180.0° |
C15 | C14 | C12 | C13 | 3.0° | 0.3° |
C14 | C15 | C16 | H12 | 169.3° | 180.0° |
C16 | C15 | C14 | C12 | 12.8° | 0.0° |
C15 | C16 | C17 | H12 | 180.0° | 179.8° |
C15 | C16 | C17 | C13 | 1.7° | 0.3° |
C16 | C15 | C14 | H11 | 167.2° | 180.0° |
C15 | C16 | C17 | H13 | 178.3° | 180.0° |
N1 | C7 | C11 | H5 | 116.1° | 120.2° |
N1 | C7 | C11 | C12 | 176.8° | 170.5° |
N1 | C7 | C11 | C10 | 48.4° | 50.8° |
C7 | N1 | C8 | O1 | 175.9° | 177.8° |
C7 | N1 | C8 | C9 | 4.9° | 2.2° |
N1 | C7 | C11 | H9 | 66.5° | 69.0° |
C7 | N1 | C18 | H15 | 4.7° | 25.1° |
C7 | N1 | C18 | H14 | 125.1° | 145.1° |
C11 | C7 | N1 | C8 | 19.0° | 19.1° |
C7 | C11 | C12 | C14 | 84.8° | 59.7° |
C7 | C11 | C12 | C10 | 123.8° | 119.2° |
C7 | C11 | C12 | H9 | 116.6° | 120.4° |
C7 | C11 | C12 | C13 | 94.1° | 120.0° |
C7 | C11 | C10 | H9 | 114.9° | 119.8° |
C7 | C11 | C10 | C9 | 64.3° | 67.6° |
C7 | C11 | C10 | H8 | 175.9° | 52.1° |
C7 | C11 | C10 | H7 | 55.5° | 172.7° |
N1 | C8 | O1 | C9 | 179.2° | 180.0° |
N1 | C8 | C9 | C10 | 21.9° | 17.6° |
N1 | C8 | C9 | C22 | 104.3° | 102.6° |
C8 | N1 | C7 | H5 | 96.7° | 101.0° |
N1 | C8 | C9 | H6 | 139.0° | 137.7° |
C8 | N1 | C18 | H15 | 168.9° | 155.0° |
C8 | N1 | C18 | H14 | 48.5° | 34.9° |
C14 | C12 | C11 | C13 | 178.9° | 179.7° |
C14 | C12 | C11 | C10 | 151.4° | 59.4° |
C14 | C12 | C13 | C17 | 9.5° | 0.3° |
C14 | C12 | C11 | H9 | 31.8° | 179.9° |
C14 | C12 | C13 | H10 | 170.5° | 179.7° |
C16 | C17 | C13 | C12 | 11.9° | 0.0° |
C16 | C17 | C13 | H13 | 180.0° | 179.7° |
C16 | C17 | C13 | H10 | 168.1° | 180.0° |
C12 | C11 | C10 | H9 | 119.8° | 120.5° |
C11 | C12 | C13 | C17 | 171.6° | 180.0° |
C12 | C11 | C10 | C9 | 170.4° | 172.7° |
C12 | C11 | C7 | H5 | 60.7° | 50.3° |
C12 | C11 | C10 | H8 | 50.6° | 67.6° |
C12 | C11 | C10 | H7 | 69.8° | 53.0° |
C11 | C12 | C13 | H10 | 8.4° | 0.0° |
C11 | C12 | C14 | H11 | 4.1° | 0.0° |
C13 | C12 | C11 | C10 | 29.7° | 120.8° |
C12 | C13 | C17 | H10 | 180.0° | 180.0° |
C13 | C12 | C11 | H9 | 149.3° | 0.4° |
C13 | C12 | C14 | H11 | 177.0° | 179.7° |
C12 | C13 | C17 | H13 | 168.1° | 179.7° |
C11 | C10 | C9 | C8 | 51.4° | 48.9° |
C11 | C10 | C9 | H8 | 119.8° | 119.7° |
C11 | C10 | C9 | H7 | 119.8° | 119.7° |
C11 | C10 | C9 | C22 | 75.9° | 71.2° |
C10 | C11 | C7 | H5 | 67.7° | 69.4° |
C11 | C10 | C9 | H6 | 168.5° | 169.0° |
C11 | C10 | H8 | H7 | 120.6° | 120.5° |
C13 | C17 | C16 | H12 | 178.3° | 180.0° |
O1 | C8 | C9 | C10 | 158.9° | 162.4° |
O1 | C8 | C9 | C22 | 74.9° | 77.4° |
O1 | C8 | C9 | H6 | 41.8° | 42.3° |
C8 | C9 | C10 | C22 | 127.3° | 120.1° |
C8 | C9 | C10 | H6 | 117.1° | 120.1° |
C8 | C9 | C22 | H6 | 116.8° | 119.8° |
C8 | C9 | C22 | C23 | 154.8° | 65.0° |
C8 | C9 | C10 | H8 | 171.2° | 70.8° |
C8 | C9 | C10 | H7 | 68.3° | 168.6° |
C8 | C9 | C22 | H22 | 34.2° | 55.0° |
C8 | C9 | C22 | H21 | 84.6° | 175.0° |
C10 | C9 | C22 | H6 | 115.7° | 119.8° |
C10 | C9 | C22 | C23 | 77.6° | 174.6° |
C9 | C10 | H8 | H7 | 120.6° | 120.5° |
C9 | C10 | C11 | H9 | 50.6° | 52.2° |
C10 | C9 | C22 | H22 | 161.8° | 65.4° |
C10 | C9 | C22 | H21 | 43.0° | 54.6° |
C9 | C22 | C23 | H22 | 120.6° | 120.0° |
C9 | C22 | C23 | H21 | 120.6° | 120.0° |
C9 | C22 | C23 | O3 | 179.4° | 179.9° |
C9 | C22 | C23 | O2 | 3.9° | 0.0° |
C22 | C9 | C10 | H8 | 43.9° | 169.0° |
C22 | C9 | C10 | H7 | 164.3° | 48.5° |
C9 | C22 | H22 | H21 | 118.1° | 120.0° |
C22 | C23 | O3 | O2 | 176.0° | 179.9° |
C23 | C22 | C9 | H6 | 38.0° | 54.8° |
C22 | C23 | O3 | H23 | 176.0° | 180.0° |
C23 | C22 | H22 | H21 | 118.0° | 120.0° |
O3 | C23 | C22 | H22 | 60.0° | 60.0° |
O3 | C23 | C22 | H21 | 58.8° | 60.1° |
O2 | C23 | O3 | H23 | 0.0° | 0.1° |
O2 | C23 | C22 | H22 | 124.5° | 119.9° |
O2 | C23 | C22 | H21 | 116.7° | 120.0° |
H1 | C1 | C2 | H2 | 6.9° | 0.4° |
H3 | C4 | C5 | H4 | 6.0° | 0.1° |
H5 | C7 | C11 | H9 | 177.5° | 170.8° |
H6 | C9 | C10 | H8 | 71.7° | 49.3° |
H6 | C9 | C10 | H7 | 48.7° | 71.2° |
H6 | C9 | C22 | H22 | 82.6° | 174.8° |
H6 | C9 | C22 | H21 | 158.7° | 65.2° |
H8 | C10 | C11 | H9 | 69.2° | 171.9° |
H7 | C10 | C11 | H9 | 170.4° | 67.5° |
H10 | C13 | C17 | H13 | 11.9° | 0.3° |
H12 | C16 | C17 | H13 | 1.7° | 0.3° |
H15 | C18 | C19 | H16 | 142.6° | 149.7° |
H14 | C18 | C19 | H16 | 97.1° | 90.2° |
H16 | C19 | C20 | H18 | 4.5° | 145.1° |
H16 | C19 | C20 | H17 | 145.5° | 0.1° |
H16 | C19 | C21 | H20 | 145.6° | 0.1° |
H16 | C19 | C21 | H19 | 4.9° | 145.0° |
H18 | C20 | C21 | H20 | 140.9° | 145.0° |
H18 | C20 | C21 | H19 | 0.2° | 0.0° |
H17 | C20 | C21 | H20 | 0.2° | 0.0° |
H17 | C20 | C21 | H19 | 140.9° | 145.0° |