CJD
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O19 | C18 | doub | 1.22Å | 1.22Å | |
CL24 | C3 | sing | 1.74Å | 1.73Å | |
C11 | C10 | sing | 1.53Å | 1.51Å | |
C11 | C4 | sing | 1.51Å | 1.51Å | |
C10 | N9 | sing | 1.46Å | 1.48Å | |
C18 | N17 | sing | 1.35Å | 1.39Å | |
C18 | C13 | sing | 1.40Å | 1.52Å | |
C4 | C3 | doub | 1.38Å | 1.42Å | Aromatic |
C4 | C5 | sing | 1.40Å | 1.45Å | Aromatic |
C3 | C2 | sing | 1.39Å | 1.41Å | Aromatic |
C12 | N9 | sing | 1.46Å | 1.46Å | |
C12 | C13 | sing | 1.51Å | 1.50Å | |
N9 | C8 | sing | 1.35Å | 1.42Å | |
N17 | C16 | sing | 1.36Å | 1.39Å | |
C13 | C14 | doub | 1.38Å | 1.37Å | |
C8 | C5 | sing | 1.48Å | 1.52Å | |
C8 | O23 | doub | 1.22Å | 1.25Å | |
C5 | C6 | doub | 1.39Å | 1.44Å | Aromatic |
C2 | C1 | doub | 1.38Å | 1.44Å | Aromatic |
C16 | C20 | sing | 1.51Å | 1.49Å | |
C16 | C15 | doub | 1.35Å | 1.35Å | |
C14 | C15 | sing | 1.41Å | 1.49Å | |
C14 | O21 | sing | 1.36Å | 1.41Å | |
C6 | C1 | sing | 1.38Å | 1.43Å | Aromatic |
C6 | CL7 | sing | 1.74Å | 1.73Å | |
C1 | C25 | sing | 1.51Å | 1.53Å | |
O21 | C22 | sing | 1.43Å | 1.44Å | |
C29 | C26 | sing | 1.54Å | 1.51Å | |
C29 | O28 | sing | 1.44Å | 1.47Å | |
C26 | C25 | sing | 1.53Å | 1.52Å | |
C26 | C27 | sing | 1.54Å | 1.54Å | |
C25 | O30 | sing | 1.43Å | 1.43Å | |
O30 | C31 | sing | 1.43Å | 1.43Å | |
O28 | C27 | sing | 1.44Å | 1.44Å | |
C10 | H1 | sing | 1.09Å | 1.10Å | |
C10 | H2 | sing | 1.09Å | 1.10Å | |
C15 | H4 | sing | 1.08Å | 1.08Å | |
C20 | H5 | sing | 1.09Å | 1.10Å | |
C20 | H6 | sing | 1.09Å | 1.10Å | |
C20 | H7 | sing | 1.09Å | 1.10Å | |
C22 | H8 | sing | 1.09Å | 1.10Å | |
C22 | H9 | sing | 1.09Å | 1.10Å | |
C22 | H10 | sing | 1.09Å | 1.10Å | |
C26 | H11 | sing | 1.09Å | 1.10Å | |
C2 | H12 | sing | 1.08Å | 1.08Å | |
C11 | H13 | sing | 1.09Å | 1.10Å | |
C11 | H14 | sing | 1.09Å | 1.10Å | |
C12 | H15 | sing | 1.09Å | 1.10Å | |
C12 | H16 | sing | 1.09Å | 1.10Å | |
C25 | H17 | sing | 1.09Å | 1.10Å | |
C27 | H18 | sing | 1.09Å | 1.10Å | |
C27 | H19 | sing | 1.09Å | 1.10Å | |
C29 | H20 | sing | 1.09Å | 1.10Å | |
C29 | H21 | sing | 1.09Å | 1.10Å | |
C31 | H22 | sing | 1.09Å | 1.10Å | |
C31 | H23 | sing | 1.09Å | 1.10Å | |
C31 | H24 | sing | 1.09Å | 1.10Å | |
N17 | H3 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O19 | C18 | N17 | 122.4° | 120.0° |
O19 | C18 | C13 | 121.7° | 119.9° |
CL24 | C3 | C4 | 122.3° | 120.1° |
CL24 | C3 | C2 | 117.3° | 120.0° |
C10 | C11 | C4 | 111.4° | 110.1° |
C11 | C10 | N9 | 113.0° | 111.0° |
C11 | C10 | H1 | 108.6° | 109.2° |
C11 | C10 | H2 | 108.6° | 109.1° |
C10 | C11 | H13 | 109.0° | 109.4° |
C10 | C11 | H14 | 109.0° | 109.4° |
C11 | C4 | C3 | 120.5° | 120.7° |
C11 | C4 | C5 | 119.5° | 119.5° |
C4 | C11 | H13 | 109.0° | 109.3° |
C4 | C11 | H14 | 109.0° | 109.4° |
C10 | N9 | C12 | 119.0° | 119.4° |
C10 | N9 | C8 | 121.2° | 121.1° |
N9 | C10 | H1 | 108.6° | 109.2° |
N9 | C10 | H2 | 108.6° | 109.2° |
N17 | C18 | C13 | 115.9° | 120.1° |
C18 | N17 | C16 | 125.1° | 121.1° |
C18 | N17 | H3 | 117.5° | 119.5° |
C18 | C13 | C12 | 117.6° | 120.5° |
C18 | C13 | C14 | 118.8° | 119.1° |
C3 | C4 | C5 | 119.4° | 119.8° |
C4 | C3 | C2 | 120.4° | 120.0° |
C4 | C5 | C8 | 117.7° | 119.0° |
C4 | C5 | C6 | 119.8° | 120.0° |
C3 | C2 | C1 | 121.2° | 120.4° |
C3 | C2 | H12 | 119.4° | 119.8° |
N9 | C12 | C13 | 108.9° | 109.5° |
C12 | N9 | C8 | 119.5° | 119.5° |
N9 | C12 | H15 | 109.6° | 109.5° |
N9 | C12 | H16 | 109.6° | 109.5° |
C12 | C13 | C14 | 123.6° | 120.4° |
C13 | C12 | H15 | 109.6° | 109.4° |
C13 | C12 | H16 | 109.6° | 109.5° |
N9 | C8 | C5 | 115.9° | 119.4° |
N9 | C8 | O23 | 123.5° | 120.3° |
N17 | C16 | C20 | 116.6° | 119.6° |
N17 | C16 | C15 | 119.6° | 120.8° |
C16 | N17 | H3 | 117.4° | 119.4° |
C13 | C14 | C15 | 120.5° | 119.0° |
C13 | C14 | O21 | 120.4° | 120.5° |
C5 | C8 | O23 | 120.7° | 120.3° |
C8 | C5 | C6 | 122.5° | 120.9° |
C5 | C6 | C1 | 120.1° | 119.6° |
C5 | C6 | CL7 | 121.3° | 120.2° |
C2 | C1 | C6 | 118.9° | 120.1° |
C2 | C1 | C25 | 118.6° | 119.9° |
C1 | C2 | H12 | 119.4° | 119.8° |
C20 | C16 | C15 | 123.8° | 119.6° |
C16 | C20 | H5 | 109.5° | 109.4° |
C16 | C20 | H6 | 109.5° | 109.5° |
C16 | C20 | H7 | 109.5° | 109.4° |
C16 | C15 | C14 | 120.1° | 119.8° |
C16 | C15 | H4 | 119.9° | 120.1° |
C15 | C14 | O21 | 119.1° | 120.5° |
C14 | C15 | H4 | 120.0° | 120.1° |
C14 | O21 | C22 | 117.1° | 117.0° |
C1 | C6 | CL7 | 118.6° | 120.2° |
C6 | C1 | C25 | 122.5° | 119.9° |
C1 | C25 | C26 | 112.0° | 109.4° |
C1 | C25 | O30 | 109.7° | 109.5° |
C1 | C25 | H17 | 108.9° | 109.5° |
O21 | C22 | H8 | 109.5° | 109.5° |
O21 | C22 | H9 | 109.5° | 109.5° |
O21 | C22 | H10 | 109.5° | 109.5° |
C26 | C29 | O28 | 89.6° | 85.5° |
C29 | C26 | C25 | 125.2° | 113.8° |
C29 | C26 | C27 | 85.4° | 85.8° |
C29 | C26 | H11 | 110.2° | 113.9° |
C26 | C29 | H20 | 114.2° | 113.8° |
C26 | C29 | H21 | 114.2° | 113.8° |
C29 | O28 | C27 | 90.4° | 93.4° |
O28 | C29 | H20 | 114.2° | 113.9° |
O28 | C29 | H21 | 114.2° | 113.9° |
C25 | C26 | C27 | 113.2° | 113.8° |
C26 | C25 | O30 | 107.0° | 109.5° |
C25 | C26 | H11 | 110.2° | 113.0° |
C26 | C25 | H17 | 109.1° | 109.5° |
C26 | C27 | O28 | 90.0° | 85.5° |
C27 | C26 | H11 | 109.9° | 113.8° |
C26 | C27 | H18 | 114.1° | 113.8° |
C26 | C27 | H19 | 114.1° | 113.9° |
C25 | O30 | C31 | 115.2° | 114.0° |
O30 | C25 | H17 | 110.3° | 109.5° |
O30 | C31 | H22 | 109.5° | 109.5° |
O30 | C31 | H23 | 109.4° | 109.5° |
O30 | C31 | H24 | 109.5° | 109.4° |
O28 | C27 | H18 | 114.1° | 113.9° |
O28 | C27 | H19 | 114.1° | 114.0° |
H1 | C10 | H2 | 109.5° | 109.2° |
H5 | C20 | H6 | 109.4° | 109.4° |
H5 | C20 | H7 | 109.5° | 109.5° |
H6 | C20 | H7 | 109.5° | 109.5° |
H8 | C22 | H9 | 109.4° | 109.4° |
H8 | C22 | H10 | 109.5° | 109.4° |
H9 | C22 | H10 | 109.5° | 109.5° |
H13 | C11 | H14 | 109.5° | 109.3° |
H15 | C12 | H16 | 109.5° | 109.4° |
H18 | C27 | H19 | 109.5° | 113.0° |
H20 | C29 | H21 | 109.5° | 113.2° |
H22 | C31 | H23 | 109.4° | 109.4° |
H22 | C31 | H24 | 109.5° | 109.5° |
H23 | C31 | H24 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O19 | C18 | N17 | C13 | 179.7° | 179.9° |
O19 | C18 | C13 | C12 | 0.3° | 0.2° |
O19 | C18 | N17 | C16 | 180.0° | 179.4° |
O19 | C18 | C13 | C14 | 180.0° | 180.0° |
O19 | C18 | N17 | H3 | 0.0° | 0.2° |
CL24 | C3 | C4 | C11 | 10.5° | 1.5° |
CL24 | C3 | C4 | C2 | 179.4° | 179.9° |
CL24 | C3 | C4 | C5 | 178.5° | 179.3° |
CL24 | C3 | C2 | C1 | 179.4° | 180.0° |
CL24 | C3 | C2 | H12 | 0.6° | 0.1° |
C10 | C11 | C4 | H13 | 120.3° | 120.2° |
C10 | C11 | C4 | H14 | 120.3° | 120.2° |
C11 | C10 | N9 | H1 | 120.5° | 120.4° |
C11 | C10 | N9 | H2 | 120.5° | 120.3° |
C10 | C11 | C4 | C3 | 142.4° | 146.9° |
C10 | C11 | C4 | C5 | 28.6° | 33.9° |
C11 | C10 | N9 | C12 | 141.1° | 140.1° |
C11 | C10 | N9 | C8 | 33.9° | 39.9° |
C11 | C10 | H1 | H2 | 118.4° | 119.2° |
C10 | C11 | H13 | H14 | 119.1° | 119.7° |
C4 | C11 | C10 | N9 | 49.7° | 50.5° |
C11 | C4 | C3 | C5 | 171.0° | 179.2° |
C11 | C4 | C3 | C2 | 168.9° | 178.4° |
C11 | C4 | C5 | C8 | 10.2° | 2.8° |
C11 | C4 | C5 | C6 | 168.1° | 178.2° |
C4 | C11 | C10 | H1 | 70.9° | 69.9° |
C4 | C11 | C10 | H2 | 170.2° | 170.9° |
C4 | C11 | H13 | H14 | 119.1° | 119.7° |
C10 | N9 | C12 | C8 | 175.1° | 180.0° |
C10 | N9 | C12 | C13 | 67.7° | 84.4° |
C10 | N9 | C8 | C5 | 5.6° | 7.9° |
C10 | N9 | C8 | O23 | 173.4° | 172.2° |
N9 | C10 | H1 | H2 | 118.4° | 119.3° |
N9 | C10 | C11 | H13 | 70.6° | 69.6° |
N9 | C10 | C11 | H14 | 170.0° | 170.7° |
C10 | N9 | C12 | H15 | 52.1° | 35.6° |
C10 | N9 | C12 | H16 | 172.3° | 155.6° |
N17 | C18 | C13 | C12 | 180.0° | 179.7° |
C18 | N17 | C16 | H3 | 180.0° | 179.6° |
N17 | C18 | C13 | C14 | 0.3° | 0.1° |
C18 | N17 | C16 | C20 | 180.0° | 179.7° |
C18 | N17 | C16 | C15 | 0.1° | 0.9° |
C18 | C13 | C12 | N9 | 101.4° | 83.4° |
C18 | C13 | C12 | C14 | 179.7° | 179.8° |
C13 | C18 | N17 | C16 | 0.2° | 0.7° |
C18 | C13 | C14 | C15 | 0.3° | 0.3° |
C18 | C13 | C14 | O21 | 179.7° | 179.8° |
C18 | C13 | C12 | H15 | 18.5° | 36.6° |
C18 | C13 | C12 | H16 | 138.7° | 156.5° |
C13 | C18 | N17 | H3 | 179.8° | 179.7° |
C3 | C4 | C5 | C8 | 178.8° | 178.0° |
C3 | C4 | C5 | C6 | 3.0° | 1.1° |
C4 | C3 | C2 | C1 | 0.1° | 0.1° |
C4 | C3 | C2 | H12 | 179.9° | 180.0° |
C3 | C4 | C11 | H13 | 97.3° | 92.9° |
C3 | C4 | C11 | H14 | 22.2° | 26.7° |
C5 | C4 | C3 | C2 | 2.1° | 0.8° |
C4 | C5 | C8 | N9 | 28.2° | 12.2° |
C4 | C5 | C8 | C6 | 178.2° | 179.1° |
C4 | C5 | C8 | O23 | 150.8° | 167.7° |
C4 | C5 | C6 | C1 | 1.7° | 0.7° |
C4 | C5 | C6 | CL7 | 177.4° | 179.2° |
C5 | C4 | C11 | H13 | 91.8° | 86.3° |
C5 | C4 | C11 | H14 | 148.8° | 154.1° |
C3 | C2 | C1 | H12 | 180.0° | 179.9° |
C3 | C2 | C1 | C6 | 1.3° | 0.3° |
C3 | C2 | C1 | C25 | 177.9° | 179.7° |
N9 | C12 | C13 | H15 | 119.9° | 120.0° |
N9 | C12 | C13 | H16 | 119.9° | 120.0° |
N9 | C12 | C13 | C14 | 79.0° | 96.8° |
C12 | N9 | C8 | C5 | 179.5° | 172.1° |
C12 | N9 | C8 | O23 | 1.5° | 7.8° |
C12 | N9 | C10 | H1 | 98.4° | 99.5° |
C12 | N9 | C10 | H2 | 20.5° | 19.8° |
N9 | C12 | H15 | H16 | 120.2° | 120.0° |
C13 | C12 | N9 | C8 | 117.2° | 95.6° |
C12 | C13 | C14 | C15 | 180.0° | 180.0° |
C12 | C13 | C14 | O21 | 0.0° | 0.0° |
C13 | C12 | H15 | H16 | 120.3° | 120.0° |
N9 | C8 | C5 | O23 | 179.0° | 179.9° |
N9 | C8 | C5 | C6 | 150.0° | 166.8° |
C8 | N9 | C10 | H1 | 86.6° | 80.5° |
C8 | N9 | C10 | H2 | 154.5° | 160.2° |
C8 | N9 | C12 | H15 | 122.9° | 144.4° |
C8 | N9 | C12 | H16 | 2.7° | 24.5° |
N17 | C16 | C20 | C15 | 179.9° | 179.4° |
N17 | C16 | C15 | C14 | 0.1° | 0.6° |
N17 | C16 | C15 | H4 | 179.9° | 179.4° |
N17 | C16 | C20 | H5 | 180.0° | 89.4° |
N17 | C16 | C20 | H6 | 60.0° | 30.5° |
N17 | C16 | C20 | H7 | 60.0° | 150.6° |
C13 | C14 | C15 | C16 | 0.2° | 0.0° |
C13 | C14 | C15 | O21 | 180.0° | 180.0° |
C13 | C14 | O21 | C22 | 171.4° | 114.6° |
C13 | C14 | C15 | H4 | 179.8° | 180.0° |
C14 | C13 | C12 | H15 | 161.2° | 143.2° |
C14 | C13 | C12 | H16 | 41.0° | 23.3° |
C8 | C5 | C6 | C1 | 179.9° | 178.4° |
C8 | C5 | C6 | CL7 | 0.8° | 1.7° |
O23 | C8 | C5 | C6 | 31.0° | 13.2° |
C5 | C6 | C1 | C2 | 0.4° | 0.0° |
C5 | C6 | C1 | CL7 | 179.2° | 179.9° |
C5 | C6 | C1 | C25 | 178.8° | 180.0° |
C2 | C1 | C6 | C25 | 179.2° | 180.0° |
C2 | C1 | C6 | CL7 | 179.6° | 179.9° |
C2 | C1 | C25 | C26 | 65.5° | 95.0° |
C2 | C1 | C25 | O30 | 53.1° | 25.0° |
C2 | C1 | C25 | H17 | 173.8° | 145.0° |
C20 | C16 | C15 | C14 | 179.9° | 180.0° |
C20 | C16 | C15 | H4 | 0.1° | 0.0° |
C16 | C20 | H5 | H6 | 120.0° | 120.0° |
C16 | C20 | H5 | H7 | 120.0° | 120.0° |
C16 | C20 | H6 | H7 | 120.0° | 120.0° |
C20 | C16 | N17 | H3 | 0.0° | 0.0° |
C16 | C15 | C14 | H4 | 180.0° | 180.0° |
C16 | C15 | C14 | O21 | 179.8° | 180.0° |
C15 | C16 | C20 | H5 | 0.1° | 90.0° |
C15 | C16 | C20 | H6 | 119.8° | 150.0° |
C15 | C16 | C20 | H7 | 120.1° | 30.0° |
C15 | C16 | N17 | H3 | 179.9° | 179.5° |
C15 | C14 | O21 | C22 | 8.6° | 65.4° |
O21 | C14 | C15 | H4 | 0.2° | 0.1° |
C14 | O21 | C22 | H8 | 180.0° | 54.6° |
C14 | O21 | C22 | H9 | 60.0° | 65.4° |
C14 | O21 | C22 | H10 | 60.0° | 174.6° |
C6 | C1 | C25 | C26 | 115.3° | 85.0° |
C6 | C1 | C25 | O30 | 126.1° | 155.0° |
C6 | C1 | C2 | H12 | 178.7° | 179.6° |
C6 | C1 | C25 | H17 | 5.4° | 35.0° |
CL7 | C6 | C1 | C25 | 0.4° | 0.1° |
C1 | C25 | C26 | C29 | 78.4° | 88.4° |
C1 | C25 | C26 | O30 | 120.2° | 120.0° |
C1 | C25 | C26 | H17 | 120.6° | 120.0° |
C1 | C25 | C26 | C27 | 179.7° | 175.5° |
C1 | C25 | O30 | H17 | 119.9° | 120.0° |
C1 | C25 | O30 | C31 | 76.8° | 118.1° |
C1 | C25 | C26 | H11 | 56.8° | 43.7° |
C25 | C1 | C2 | H12 | 2.1° | 0.4° |
O21 | C22 | H8 | H9 | 120.0° | 120.0° |
O21 | C22 | H8 | H10 | 120.0° | 120.0° |
O21 | C22 | H9 | H10 | 120.0° | 120.1° |
C26 | C29 | O28 | H20 | 116.5° | 114.1° |
C26 | C29 | O28 | H21 | 116.5° | 114.1° |
C29 | C26 | C25 | C27 | 101.3° | 96.1° |
C29 | C26 | C25 | H11 | 135.2° | 132.0° |
C29 | C26 | C27 | H11 | 109.8° | 114.4° |
C29 | C26 | C25 | O30 | 161.4° | 151.6° |
C26 | C29 | O28 | C27 | 16.6° | 24.2° |
C29 | C26 | C25 | H17 | 42.2° | 31.6° |
C29 | C26 | C27 | H18 | 132.6° | 136.8° |
C29 | C26 | C27 | H19 | 100.6° | 91.7° |
C26 | C29 | H20 | H21 | 129.4° | 132.0° |
O28 | C29 | C26 | C25 | 130.9° | 136.8° |
O28 | C29 | C26 | H11 | 93.9° | 91.6° |
C29 | O28 | C27 | H18 | 133.0° | 138.3° |
C29 | O28 | C27 | H19 | 100.2° | 90.0° |
O28 | C29 | H20 | H21 | 129.4° | 132.1° |
C25 | C26 | C27 | H11 | 123.7° | 131.4° |
C26 | C25 | O30 | H17 | 118.5° | 120.0° |
C26 | C25 | O30 | C31 | 161.6° | 121.9° |
C25 | C26 | C27 | O28 | 142.5° | 136.8° |
C25 | C26 | C27 | H18 | 100.9° | 109.0° |
C25 | C26 | C27 | H19 | 25.9° | 22.5° |
C25 | C26 | C29 | H20 | 14.5° | 22.6° |
C25 | C26 | C29 | H21 | 112.5° | 109.1° |
C27 | C26 | C25 | O30 | 60.1° | 55.5° |
C26 | C27 | O28 | H18 | 116.5° | 114.1° |
C26 | C27 | O28 | H19 | 116.6° | 114.2° |
C27 | C26 | C25 | H17 | 59.1° | 64.5° |
C26 | C27 | H18 | H19 | 129.2° | 131.9° |
C27 | C26 | C29 | H20 | 100.8° | 91.6° |
C27 | C26 | C29 | H21 | 132.2° | 136.7° |
O30 | C25 | C26 | H11 | 63.4° | 76.3° |
C25 | O30 | C31 | H22 | 180.0° | 179.4° |
C25 | O30 | C31 | H23 | 60.0° | 60.6° |
C25 | O30 | C31 | H24 | 60.0° | 59.4° |
C31 | O30 | C25 | H17 | 43.1° | 1.9° |
O30 | C31 | H22 | H23 | 120.0° | 120.0° |
O30 | C31 | H22 | H24 | 120.0° | 120.0° |
O30 | C31 | H23 | H24 | 120.0° | 120.0° |
O28 | C27 | C26 | H11 | 93.8° | 91.8° |
O28 | C27 | H18 | H19 | 129.3° | 132.2° |
C27 | O28 | C29 | H20 | 99.8° | 89.9° |
C27 | O28 | C29 | H21 | 133.1° | 138.3° |
H1 | C10 | C11 | H13 | 168.9° | 170.0° |
H1 | C10 | C11 | H14 | 49.4° | 50.3° |
H2 | C10 | C11 | H13 | 49.9° | 50.7° |
H2 | C10 | C11 | H14 | 69.5° | 68.9° |
H5 | C20 | H6 | H7 | 120.0° | 120.0° |
H8 | C22 | H9 | H10 | 120.0° | 119.9° |
H11 | C26 | C25 | H17 | 177.4° | 163.7° |
H11 | C26 | C27 | H18 | 22.7° | 22.4° |
H11 | C26 | C27 | H19 | 149.6° | 154.0° |
H11 | C26 | C29 | H20 | 149.6° | 154.2° |
H11 | C26 | C29 | H21 | 22.6° | 22.5° |
H22 | C31 | H23 | H24 | 120.0° | 120.0° |