C98
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CL | C17 | sing | 1.74Å | 1.73Å | |
C21 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
C21 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
C17 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
C20 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
C18 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
C22 | C23 | doub | 1.38Å | 1.37Å | Aromatic |
C19 | C16 | sing | 1.48Å | 1.49Å | |
C19 | C24 | doub | 1.39Å | 1.39Å | Aromatic |
C23 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
C16 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
C13 | C12 | sing | 1.51Å | 1.51Å | |
C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
C12 | N2 | sing | 1.47Å | 1.46Å | |
C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
C11 | N2 | sing | 1.47Å | 1.46Å | |
C11 | C10 | sing | 1.53Å | 1.51Å | |
C9 | C10 | sing | 1.53Å | 1.51Å | |
C9 | N1 | sing | 1.46Å | 1.46Å | |
N1 | C8 | sing | 1.35Å | 1.33Å | |
O3 | C8 | doub | 1.21Å | 1.23Å | |
C8 | C7 | sing | 1.51Å | 1.51Å | |
C7 | C6 | sing | 1.51Å | 1.51Å | |
C6 | N | sing | 1.35Å | 1.35Å | |
C6 | O2 | doub | 1.21Å | 1.23Å | |
N | C5 | sing | 1.40Å | 1.41Å | |
C5 | C25 | doub | 1.39Å | 1.39Å | Aromatic |
C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
C25 | C1 | sing | 1.40Å | 1.39Å | Aromatic |
O | C | doub | 1.21Å | 1.29Å | |
C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
C1 | C | sing | 1.48Å | 1.49Å | |
C1 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
C | O1 | sing | 1.35Å | 1.21Å | |
C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
C24 | H1 | sing | 1.08Å | 1.08Å | |
C23 | H2 | sing | 1.08Å | 1.08Å | |
C22 | H3 | sing | 1.08Å | 1.08Å | |
C21 | H4 | sing | 1.08Å | 1.08Å | |
C20 | H5 | sing | 1.08Å | 1.08Å | |
C15 | H6 | sing | 1.08Å | 1.08Å | |
C14 | H7 | sing | 1.08Å | 1.08Å | |
C18 | H8 | sing | 1.08Å | 1.08Å | |
C12 | H9 | sing | 1.09Å | 1.10Å | |
C12 | H10 | sing | 1.09Å | 1.10Å | |
N2 | H11 | sing | 1.01Å | 1.00Å | |
C11 | H13 | sing | 1.09Å | 1.10Å | |
C11 | H14 | sing | 1.09Å | 1.10Å | |
C10 | H15 | sing | 1.09Å | 1.10Å | |
C10 | H16 | sing | 1.09Å | 1.10Å | |
C9 | H17 | sing | 1.09Å | 1.10Å | |
C9 | H18 | sing | 1.09Å | 1.10Å | |
N1 | H19 | sing | 0.97Å | 1.00Å | |
C7 | H20 | sing | 1.09Å | 1.10Å | |
C7 | H21 | sing | 1.09Å | 1.10Å | |
N | H22 | sing | 0.97Å | 1.00Å | |
C4 | H23 | sing | 1.08Å | 1.08Å | |
C3 | H24 | sing | 1.08Å | 1.08Å | |
C2 | H25 | sing | 1.08Å | 1.08Å | |
C25 | H26 | sing | 1.08Å | 1.08Å | |
O1 | H27 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CL | C17 | C18 | 118.1° | 120.0° |
CL | C17 | C16 | 120.2° | 120.1° |
C20 | C21 | C22 | 120.3° | 120.2° |
C21 | C20 | C19 | 120.7° | 119.9° |
C20 | C21 | H4 | 119.9° | 119.9° |
C21 | C20 | H5 | 119.6° | 120.1° |
C21 | C22 | C23 | 119.8° | 120.2° |
C21 | C22 | H3 | 120.1° | 119.9° |
C22 | C21 | H4 | 119.9° | 119.9° |
C18 | C17 | C16 | 121.7° | 119.8° |
C17 | C18 | C13 | 120.5° | 120.1° |
C17 | C18 | H8 | 119.8° | 119.9° |
C17 | C16 | C19 | 123.7° | 120.1° |
C17 | C16 | C15 | 117.5° | 119.8° |
C20 | C19 | C16 | 121.1° | 120.1° |
C20 | C19 | C24 | 118.1° | 119.7° |
C19 | C20 | H5 | 119.7° | 120.0° |
C18 | C13 | C12 | 120.6° | 119.9° |
C18 | C13 | C14 | 118.2° | 120.3° |
C13 | C18 | H8 | 119.7° | 119.9° |
C22 | C23 | C24 | 120.3° | 120.1° |
C22 | C23 | H2 | 119.8° | 119.9° |
C23 | C22 | H3 | 120.1° | 119.9° |
C16 | C19 | C24 | 120.8° | 120.2° |
C19 | C16 | C15 | 118.6° | 120.1° |
C19 | C24 | C23 | 120.8° | 119.9° |
C19 | C24 | H1 | 119.6° | 120.0° |
C23 | C24 | H1 | 119.6° | 120.1° |
C24 | C23 | H2 | 119.9° | 120.0° |
C16 | C15 | C14 | 120.9° | 119.8° |
C16 | C15 | H6 | 119.6° | 120.1° |
C12 | C13 | C14 | 121.1° | 119.9° |
C13 | C12 | N2 | 113.4° | 109.5° |
C13 | C12 | H9 | 108.5° | 109.5° |
C13 | C12 | H10 | 108.5° | 109.5° |
C13 | C14 | C15 | 121.2° | 120.2° |
C13 | C14 | H7 | 119.4° | 119.9° |
C12 | N2 | C11 | 112.8° | 111.0° |
N2 | C12 | H9 | 108.5° | 109.4° |
N2 | C12 | H10 | 108.5° | 109.5° |
C12 | N2 | H11 | 108.6° | 111.0° |
C14 | C15 | H6 | 119.6° | 120.1° |
C15 | C14 | H7 | 119.4° | 119.9° |
N2 | C11 | C10 | 112.4° | 109.5° |
C11 | N2 | H11 | 108.6° | 111.0° |
N2 | C11 | H13 | 108.7° | 109.4° |
N2 | C11 | H14 | 108.7° | 109.4° |
C11 | C10 | C9 | 111.2° | 109.5° |
C10 | C11 | H13 | 108.7° | 109.5° |
C10 | C11 | H14 | 108.7° | 109.5° |
C11 | C10 | H15 | 109.0° | 109.4° |
C11 | C10 | H16 | 109.0° | 109.5° |
C10 | C9 | N1 | 113.2° | 109.5° |
C9 | C10 | H15 | 109.1° | 109.5° |
C9 | C10 | H16 | 109.1° | 109.5° |
C10 | C9 | H17 | 108.6° | 109.5° |
C10 | C9 | H18 | 108.5° | 109.5° |
C9 | N1 | C8 | 122.3° | 120.0° |
N1 | C9 | H17 | 108.5° | 109.5° |
N1 | C9 | H18 | 108.5° | 109.4° |
C9 | N1 | H19 | 118.9° | 120.0° |
N1 | C8 | O3 | 122.7° | 120.0° |
N1 | C8 | C7 | 116.1° | 120.0° |
C8 | N1 | H19 | 118.9° | 120.0° |
O3 | C8 | C7 | 121.1° | 120.0° |
C8 | C7 | C6 | 112.2° | 109.4° |
C8 | C7 | H20 | 108.8° | 109.5° |
C8 | C7 | H21 | 108.8° | 109.5° |
C7 | C6 | N | 115.1° | 119.9° |
C7 | C6 | O2 | 121.0° | 120.0° |
C6 | C7 | H20 | 108.8° | 109.5° |
C6 | C7 | H21 | 108.8° | 109.5° |
N | C6 | O2 | 123.9° | 120.0° |
C6 | N | C5 | 127.3° | 120.0° |
C6 | N | H22 | 116.4° | 120.1° |
N | C5 | C25 | 120.6° | 120.0° |
N | C5 | C4 | 119.6° | 120.0° |
C5 | N | H22 | 116.3° | 120.0° |
C25 | C5 | C4 | 119.7° | 120.0° |
C5 | C25 | C1 | 120.4° | 119.8° |
C5 | C25 | H26 | 119.8° | 120.1° |
C5 | C4 | C3 | 120.0° | 120.3° |
C5 | C4 | H23 | 120.0° | 119.9° |
C25 | C1 | C | 120.0° | 120.1° |
C25 | C1 | C2 | 119.3° | 119.8° |
C1 | C25 | H26 | 119.8° | 120.1° |
O | C | C1 | 114.7° | 120.0° |
O | C | O1 | 123.5° | 120.0° |
C4 | C3 | C2 | 120.3° | 120.2° |
C3 | C4 | H23 | 120.1° | 119.9° |
C4 | C3 | H24 | 119.9° | 119.9° |
C | C1 | C2 | 120.5° | 120.1° |
C1 | C | O1 | 121.8° | 120.0° |
C1 | C2 | C3 | 120.3° | 120.0° |
C1 | C2 | H25 | 119.8° | 120.0° |
C | O1 | H27 | 109.5° | 117.0° |
C2 | C3 | H24 | 119.8° | 119.9° |
C3 | C2 | H25 | 119.8° | 120.0° |
H9 | C12 | H10 | 109.5° | 109.4° |
H13 | C11 | H14 | 109.5° | 109.5° |
H15 | C10 | H16 | 109.5° | 109.5° |
H17 | C9 | H18 | 109.5° | 109.4° |
H20 | C7 | H21 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CL | C17 | C18 | C16 | 177.7° | 179.7° |
CL | C17 | C18 | C13 | 176.1° | 179.8° |
CL | C17 | C16 | C19 | 11.1° | 0.0° |
CL | C17 | C16 | C15 | 174.4° | 180.0° |
CL | C17 | C18 | H8 | 3.9° | 0.0° |
C20 | C21 | C22 | H4 | 180.0° | 179.5° |
C21 | C20 | C19 | H5 | 180.0° | 179.5° |
C20 | C21 | C22 | C23 | 0.1° | 0.2° |
C21 | C20 | C19 | C16 | 179.9° | 179.7° |
C21 | C20 | C19 | C24 | 0.5° | 0.5° |
C20 | C21 | C22 | H3 | 179.9° | 179.7° |
C22 | C21 | C20 | C19 | 0.2° | 0.5° |
C21 | C22 | C23 | H3 | 180.0° | 180.0° |
C21 | C22 | C23 | C24 | 0.2° | 0.1° |
C21 | C22 | C23 | H2 | 179.8° | 180.0° |
C22 | C21 | C20 | H5 | 179.8° | 180.0° |
C17 | C18 | C13 | H8 | 180.0° | 179.8° |
C18 | C17 | C16 | C19 | 171.3° | 179.7° |
C18 | C17 | C16 | C15 | 3.3° | 0.3° |
C17 | C18 | C13 | C12 | 177.5° | 180.0° |
C17 | C18 | C13 | C14 | 0.9° | 0.6° |
C17 | C16 | C19 | C20 | 49.8° | 50.2° |
C16 | C17 | C18 | C13 | 1.6° | 0.6° |
C17 | C16 | C19 | C15 | 174.5° | 180.0° |
C17 | C16 | C19 | C24 | 129.8° | 130.0° |
C17 | C16 | C15 | C14 | 2.5° | 0.0° |
C17 | C16 | C15 | H6 | 177.5° | 180.0° |
C16 | C17 | C18 | H8 | 178.4° | 179.7° |
C20 | C19 | C16 | C24 | 179.6° | 179.8° |
C20 | C19 | C24 | C23 | 0.4° | 0.2° |
C20 | C19 | C16 | C15 | 135.7° | 129.8° |
C20 | C19 | C24 | H1 | 179.6° | 179.7° |
C19 | C20 | C21 | H4 | 179.8° | 180.0° |
C18 | C13 | C12 | C14 | 178.4° | 179.5° |
C18 | C13 | C12 | N2 | 134.2° | 90.0° |
C18 | C13 | C14 | C15 | 1.7° | 0.3° |
C18 | C13 | C14 | H7 | 178.3° | 179.8° |
C18 | C13 | C12 | H9 | 105.2° | 150.0° |
C18 | C13 | C12 | H10 | 13.6° | 30.0° |
C22 | C23 | C24 | C19 | 0.1° | 0.1° |
C22 | C23 | C24 | H2 | 180.0° | 180.0° |
C22 | C23 | C24 | H1 | 179.9° | 180.0° |
C23 | C22 | C21 | H4 | 179.9° | 179.7° |
C16 | C19 | C24 | C23 | 180.0° | 180.0° |
C19 | C16 | C15 | C14 | 172.3° | 180.0° |
C16 | C19 | C24 | H1 | 0.0° | 0.1° |
C16 | C19 | C20 | H5 | 0.1° | 0.2° |
C19 | C16 | C15 | H6 | 7.7° | 0.0° |
C19 | C24 | C23 | H1 | 180.0° | 180.0° |
C24 | C19 | C16 | C15 | 44.7° | 50.0° |
C19 | C24 | C23 | H2 | 179.9° | 180.0° |
C24 | C19 | C20 | H5 | 179.5° | 180.0° |
C24 | C23 | C22 | H3 | 179.8° | 180.0° |
C16 | C15 | C14 | C13 | 0.1° | 0.0° |
C16 | C15 | C14 | H6 | 180.0° | 180.0° |
C16 | C15 | C14 | H7 | 179.9° | 179.9° |
C13 | C12 | N2 | H9 | 120.6° | 120.0° |
C13 | C12 | N2 | H10 | 120.6° | 120.1° |
C12 | C13 | C14 | C15 | 176.8° | 179.8° |
C13 | C12 | N2 | C11 | 147.0° | 180.0° |
C12 | C13 | C14 | H7 | 3.2° | 0.3° |
C12 | C13 | C18 | H8 | 2.4° | 0.2° |
C13 | C12 | H9 | H10 | 118.2° | 120.0° |
C13 | C12 | N2 | H11 | 26.5° | 56.0° |
C14 | C13 | C12 | N2 | 47.4° | 90.5° |
C13 | C14 | C15 | H7 | 180.0° | 179.9° |
C13 | C14 | C15 | H6 | 179.9° | 180.0° |
C14 | C13 | C18 | H8 | 179.1° | 179.7° |
C14 | C13 | C12 | H9 | 73.2° | 29.5° |
C14 | C13 | C12 | H10 | 168.0° | 149.4° |
C12 | N2 | C11 | H11 | 120.5° | 123.9° |
C12 | N2 | C11 | C10 | 152.1° | 180.0° |
N2 | C12 | H9 | H10 | 118.2° | 119.9° |
C12 | N2 | C11 | H13 | 31.6° | 60.0° |
C12 | N2 | C11 | H14 | 87.5° | 59.9° |
N2 | C11 | C10 | H13 | 120.4° | 119.9° |
N2 | C11 | C10 | H14 | 120.4° | 120.0° |
N2 | C11 | C10 | C9 | 171.7° | 180.0° |
C11 | N2 | C12 | H9 | 92.5° | 60.0° |
C11 | N2 | C12 | H10 | 26.4° | 59.9° |
N2 | C11 | H13 | H14 | 118.7° | 119.9° |
N2 | C11 | C10 | H15 | 51.4° | 60.0° |
N2 | C11 | C10 | H16 | 68.1° | 60.0° |
C11 | C10 | C9 | H15 | 120.3° | 120.0° |
C11 | C10 | C9 | H16 | 120.2° | 120.0° |
C11 | C10 | C9 | N1 | 172.2° | 179.9° |
C10 | C11 | N2 | H11 | 87.5° | 56.1° |
C10 | C11 | H13 | H14 | 118.7° | 120.1° |
C11 | C10 | H15 | H16 | 119.2° | 120.0° |
C11 | C10 | C9 | H17 | 51.6° | 60.0° |
C11 | C10 | C9 | H18 | 67.3° | 60.0° |
C10 | C9 | N1 | H17 | 120.6° | 120.1° |
C10 | C9 | N1 | H18 | 120.6° | 120.0° |
C10 | C9 | N1 | C8 | 139.5° | 180.0° |
C9 | C10 | C11 | H13 | 67.9° | 60.0° |
C9 | C10 | C11 | H14 | 51.3° | 60.0° |
C9 | C10 | H15 | H16 | 119.3° | 120.0° |
C10 | C9 | H17 | H18 | 118.3° | 120.0° |
C10 | C9 | N1 | H19 | 40.5° | 0.1° |
C9 | N1 | C8 | H19 | 180.0° | 179.9° |
C9 | N1 | C8 | O3 | 11.7° | 0.1° |
C9 | N1 | C8 | C7 | 166.4° | 179.9° |
N1 | C9 | C10 | H15 | 67.6° | 60.0° |
N1 | C9 | C10 | H16 | 51.9° | 60.1° |
N1 | C9 | H17 | H18 | 118.2° | 119.9° |
N1 | C8 | O3 | C7 | 178.0° | 180.0° |
N1 | C8 | C7 | C6 | 104.6° | 180.0° |
C8 | N1 | C9 | H17 | 99.9° | 59.9° |
C8 | N1 | C9 | H18 | 18.9° | 60.1° |
N1 | C8 | C7 | H20 | 15.8° | 60.0° |
N1 | C8 | C7 | H21 | 135.0° | 60.0° |
O3 | C8 | C7 | C6 | 77.3° | 0.0° |
O3 | C8 | N1 | H19 | 168.3° | 180.0° |
O3 | C8 | C7 | H20 | 162.3° | 120.0° |
O3 | C8 | C7 | H21 | 43.1° | 120.0° |
C8 | C7 | C6 | H20 | 120.4° | 120.0° |
C8 | C7 | C6 | H21 | 120.4° | 120.0° |
C8 | C7 | C6 | N | 69.3° | 180.0° |
C8 | C7 | C6 | O2 | 111.4° | 0.0° |
C7 | C8 | N1 | H19 | 13.6° | 0.0° |
C8 | C7 | H20 | H21 | 118.8° | 120.0° |
C7 | C6 | N | O2 | 179.3° | 180.0° |
C7 | C6 | N | C5 | 177.2° | 175.4° |
C6 | C7 | H20 | H21 | 118.7° | 120.1° |
C7 | C6 | N | H22 | 2.8° | 4.6° |
C6 | N | C5 | H22 | 180.0° | 180.0° |
C6 | N | C5 | C25 | 175.3° | 35.1° |
C6 | N | C5 | C4 | 0.5° | 144.6° |
N | C6 | C7 | H20 | 170.3° | 60.0° |
N | C6 | C7 | H21 | 51.1° | 60.1° |
O2 | C6 | N | C5 | 3.6° | 4.7° |
O2 | C6 | C7 | H20 | 9.0° | 119.9° |
O2 | C6 | C7 | H21 | 128.2° | 120.0° |
O2 | C6 | N | H22 | 176.4° | 175.4° |
N | C5 | C25 | C4 | 175.8° | 179.7° |
N | C5 | C25 | C1 | 173.5° | 179.7° |
N | C5 | C4 | C3 | 173.8° | 180.0° |
N | C5 | C4 | H23 | 6.2° | 0.0° |
N | C5 | C25 | H26 | 6.5° | 0.0° |
C5 | C25 | C1 | H26 | 180.0° | 179.7° |
C25 | C5 | C4 | C3 | 2.0° | 0.4° |
C5 | C25 | C1 | C | 174.0° | 180.0° |
C5 | C25 | C1 | C2 | 1.0° | 0.6° |
C25 | C5 | N | H22 | 4.7° | 144.9° |
C25 | C5 | C4 | H23 | 178.0° | 179.7° |
C4 | C5 | C25 | C1 | 2.3° | 0.6° |
C5 | C4 | C3 | H23 | 180.0° | 179.9° |
C5 | C4 | C3 | C2 | 0.4° | 0.1° |
C4 | C5 | N | H22 | 179.5° | 35.4° |
C5 | C4 | C3 | H24 | 179.7° | 180.0° |
C4 | C5 | C25 | H26 | 177.7° | 179.7° |
C25 | C1 | C | O | 7.6° | 0.1° |
C25 | C1 | C | C2 | 174.9° | 179.4° |
C25 | C1 | C | O1 | 168.5° | 180.0° |
C25 | C1 | C2 | C3 | 0.7° | 0.3° |
C25 | C1 | C2 | H25 | 179.3° | 179.8° |
O | C | C1 | O1 | 176.2° | 179.9° |
O | C | C1 | C2 | 177.4° | 179.5° |
O | C | O1 | H27 | 0.0° | 0.1° |
C4 | C3 | C2 | C1 | 1.0° | 0.0° |
C4 | C3 | C2 | H24 | 180.0° | 180.0° |
C4 | C3 | C2 | H25 | 179.0° | 180.0° |
C | C1 | C2 | C3 | 175.6° | 179.7° |
C | C1 | C2 | H25 | 4.3° | 0.3° |
C | C1 | C25 | H26 | 6.0° | 0.3° |
C1 | C | O1 | H27 | 175.8° | 180.0° |
C2 | C1 | C | O1 | 6.4° | 0.6° |
C1 | C2 | C3 | H25 | 180.0° | 179.9° |
C1 | C2 | C3 | H24 | 179.0° | 180.0° |
C2 | C1 | C25 | H26 | 179.0° | 179.7° |
C2 | C3 | C4 | H23 | 179.6° | 180.0° |
H1 | C24 | C23 | H2 | 0.1° | 0.0° |
H2 | C23 | C22 | H3 | 0.2° | 0.0° |
H3 | C22 | C21 | H4 | 0.1° | 0.2° |
H4 | C21 | C20 | H5 | 0.2° | 0.5° |
H6 | C15 | C14 | H7 | 0.1° | 0.0° |
H9 | C12 | N2 | H11 | 147.0° | 176.1° |
H10 | C12 | N2 | H11 | 94.1° | 64.0° |
H11 | N2 | C11 | H13 | 152.1° | 176.0° |
H11 | N2 | C11 | H14 | 32.9° | 64.0° |
H13 | C11 | C10 | H15 | 171.8° | 179.9° |
H13 | C11 | C10 | H16 | 52.3° | 59.9° |
H14 | C11 | C10 | H15 | 69.0° | 60.0° |
H14 | C11 | C10 | H16 | 171.5° | 180.0° |
H15 | C10 | C9 | H17 | 171.9° | 179.9° |
H15 | C10 | C9 | H18 | 53.0° | 60.0° |
H16 | C10 | C9 | H17 | 68.6° | 60.0° |
H16 | C10 | C9 | H18 | 172.5° | 180.0° |
H17 | C9 | N1 | H19 | 80.1° | 120.0° |
H18 | C9 | N1 | H19 | 161.1° | 120.0° |
H23 | C4 | C3 | H24 | 0.4° | 0.0° |
H24 | C3 | C2 | H25 | 1.0° | 0.0° |