41B
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C26 | C27 | sing | 1.53Å | 1.54Å | |
C26 | C25 | sing | 1.53Å | 1.55Å | |
O28 | C27 | sing | 1.43Å | 1.44Å | |
O28 | C29 | sing | 1.43Å | 1.44Å | |
N24 | C25 | sing | 1.47Å | 1.47Å | |
N24 | C22 | sing | 1.38Å | 1.40Å | |
C30 | C25 | sing | 1.53Å | 1.54Å | |
C30 | C29 | sing | 1.53Å | 1.54Å | |
N21 | C22 | doub | 1.32Å | 1.33Å | Aromatic |
N21 | C20 | sing | 1.32Å | 1.34Å | Aromatic |
C22 | N23 | sing | 1.32Å | 1.33Å | Aromatic |
C20 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
N23 | C18 | doub | 1.33Å | 1.35Å | Aromatic |
C19 | C18 | sing | 1.40Å | 1.40Å | Aromatic |
C18 | C14 | sing | 1.48Å | 1.49Å | |
C14 | C13 | sing | 1.41Å | 1.42Å | |
C14 | C15 | doub | 1.38Å | 1.40Å | |
C13 | C12 | doub | 1.35Å | 1.35Å | |
C15 | C16 | sing | 1.41Å | 1.42Å | |
C12 | N11 | sing | 1.36Å | 1.38Å | |
C16 | N11 | sing | 1.35Å | 1.37Å | |
C16 | O17 | doub | 1.22Å | 1.22Å | |
N11 | C7 | sing | 1.46Å | 1.48Å | |
C9 | C7 | sing | 1.53Å | 1.53Å | |
C9 | O10 | sing | 1.43Å | 1.42Å | |
C7 | C6 | sing | 1.51Å | 1.52Å | |
C1 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
C3 | CL1 | sing | 1.74Å | 1.72Å | |
C4 | F31 | sing | 1.35Å | 1.35Å | |
C5 | H1 | sing | 1.08Å | 1.08Å | |
C7 | H2 | sing | 1.09Å | 1.10Å | |
C13 | H3 | sing | 1.08Å | 1.08Å | |
C15 | H4 | sing | 1.08Å | 1.08Å | |
C20 | H5 | sing | 1.08Å | 1.08Å | |
C26 | H6 | sing | 1.09Å | 1.10Å | |
C26 | H7 | sing | 1.09Å | 1.10Å | |
C1 | H8 | sing | 1.08Å | 1.08Å | |
C2 | H9 | sing | 1.08Å | 1.08Å | |
C9 | H10 | sing | 1.09Å | 1.10Å | |
C9 | H11 | sing | 1.09Å | 1.10Å | |
O10 | H12 | sing | 0.97Å | 0.95Å | |
C12 | H13 | sing | 1.08Å | 1.08Å | |
C19 | H14 | sing | 1.08Å | 1.08Å | |
N24 | H15 | sing | 0.97Å | 1.00Å | |
C25 | H16 | sing | 1.09Å | 1.10Å | |
C27 | H17 | sing | 1.09Å | 1.10Å | |
C27 | H18 | sing | 1.09Å | 1.10Å | |
C29 | H19 | sing | 1.09Å | 1.10Å | |
C29 | H20 | sing | 1.09Å | 1.10Å | |
C30 | H21 | sing | 1.09Å | 1.10Å | |
C30 | H22 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C27 | C26 | C25 | 111.7° | 109.2° |
C26 | C27 | O28 | 112.4° | 109.4° |
C27 | C26 | H6 | 108.9° | 109.5° |
C27 | C26 | H7 | 108.9° | 109.6° |
C26 | C27 | H17 | 108.7° | 109.5° |
C26 | C27 | H18 | 108.8° | 109.5° |
C26 | C25 | N24 | 109.6° | 109.6° |
C26 | C25 | C30 | 110.3° | 109.0° |
C25 | C26 | H6 | 108.9° | 109.5° |
C25 | C26 | H7 | 108.9° | 109.5° |
C26 | C25 | H16 | 108.4° | 109.5° |
C27 | O28 | C29 | 117.1° | 114.1° |
O28 | C27 | H17 | 108.8° | 109.4° |
O28 | C27 | H18 | 108.7° | 109.5° |
O28 | C29 | C30 | 109.0° | 109.4° |
O28 | C29 | H19 | 109.6° | 109.5° |
O28 | C29 | H20 | 109.6° | 109.5° |
C25 | N24 | C22 | 123.7° | 120.0° |
N24 | C25 | C30 | 111.0° | 109.5° |
C25 | N24 | H15 | 105.8° | 120.0° |
N24 | C25 | H16 | 109.3° | 109.5° |
N24 | C22 | N21 | 119.7° | 119.1° |
N24 | C22 | N23 | 120.9° | 119.1° |
C22 | N24 | H15 | 105.8° | 120.0° |
C25 | C30 | C29 | 109.9° | 109.1° |
C30 | C25 | H16 | 108.3° | 109.6° |
C25 | C30 | H21 | 109.4° | 109.6° |
C25 | C30 | H22 | 109.4° | 109.5° |
C30 | C29 | H19 | 109.6° | 109.5° |
C30 | C29 | H20 | 109.6° | 109.5° |
C29 | C30 | H21 | 109.3° | 109.5° |
C29 | C30 | H22 | 109.4° | 109.5° |
C22 | N21 | C20 | 121.5° | 121.0° |
N21 | C22 | N23 | 119.4° | 121.7° |
N21 | C20 | C19 | 120.9° | 119.3° |
N21 | C20 | H5 | 119.5° | 120.4° |
C22 | N23 | C18 | 122.6° | 120.6° |
C20 | C19 | C18 | 116.6° | 118.4° |
C19 | C20 | H5 | 119.5° | 120.3° |
C20 | C19 | H14 | 121.7° | 120.8° |
N23 | C18 | C19 | 118.9° | 119.0° |
N23 | C18 | C14 | 118.4° | 120.5° |
C19 | C18 | C14 | 122.6° | 120.5° |
C18 | C19 | H14 | 121.7° | 120.8° |
C18 | C14 | C13 | 117.1° | 120.5° |
C18 | C14 | C15 | 123.8° | 120.5° |
C13 | C14 | C15 | 119.1° | 119.0° |
C14 | C13 | C12 | 119.5° | 119.8° |
C14 | C13 | H3 | 120.3° | 120.1° |
C14 | C15 | C16 | 119.3° | 119.0° |
C14 | C15 | H4 | 120.4° | 120.5° |
C13 | C12 | N11 | 122.4° | 120.9° |
C12 | C13 | H3 | 120.2° | 120.0° |
C13 | C12 | H13 | 118.8° | 119.6° |
C15 | C16 | N11 | 119.5° | 120.1° |
C15 | C16 | O17 | 118.7° | 119.9° |
C16 | C15 | H4 | 120.3° | 120.5° |
C12 | N11 | C16 | 120.3° | 121.1° |
C12 | N11 | C7 | 118.2° | 119.4° |
N11 | C12 | H13 | 118.8° | 119.5° |
N11 | C16 | O17 | 121.8° | 119.9° |
C16 | N11 | C7 | 121.5° | 119.4° |
N11 | C7 | C9 | 114.1° | 109.5° |
N11 | C7 | C6 | 107.8° | 109.5° |
N11 | C7 | H2 | 106.9° | 109.5° |
C7 | C9 | O10 | 106.8° | 109.5° |
C9 | C7 | C6 | 114.7° | 109.5° |
C9 | C7 | H2 | 106.3° | 109.4° |
C7 | C9 | H10 | 110.1° | 109.5° |
C7 | C9 | H11 | 110.1° | 109.5° |
O10 | C9 | H10 | 110.1° | 109.5° |
O10 | C9 | H11 | 110.1° | 109.5° |
C9 | O10 | H12 | 109.5° | 114.0° |
C7 | C6 | C1 | 122.6° | 120.0° |
C7 | C6 | C5 | 117.3° | 120.0° |
C6 | C7 | H2 | 106.5° | 109.5° |
C6 | C1 | C2 | 120.5° | 120.1° |
C1 | C6 | C5 | 119.7° | 120.0° |
C6 | C1 | H8 | 119.8° | 119.9° |
C1 | C2 | C3 | 118.8° | 120.0° |
C2 | C1 | H8 | 119.7° | 120.0° |
C1 | C2 | H9 | 120.6° | 120.0° |
C6 | C5 | C4 | 119.9° | 119.9° |
C6 | C5 | H1 | 120.0° | 120.0° |
C2 | C3 | C4 | 121.4° | 119.9° |
C2 | C3 | CL1 | 120.7° | 120.0° |
C3 | C2 | H9 | 120.6° | 120.0° |
C5 | C4 | C3 | 119.6° | 120.0° |
C5 | C4 | F31 | 121.2° | 120.0° |
C4 | C5 | H1 | 120.0° | 120.1° |
C4 | C3 | CL1 | 117.9° | 120.0° |
C3 | C4 | F31 | 119.2° | 120.0° |
H6 | C26 | H7 | 109.5° | 109.5° |
H10 | C9 | H11 | 109.5° | 109.4° |
H17 | C27 | H18 | 109.5° | 109.5° |
H19 | C29 | H20 | 109.4° | 109.4° |
H21 | C30 | H22 | 109.4° | 109.6° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C27 | C26 | C25 | H6 | 120.3° | 119.9° |
C27 | C26 | C25 | H7 | 120.3° | 120.0° |
C26 | C27 | O28 | H17 | 120.4° | 119.9° |
C26 | C27 | O28 | H18 | 120.4° | 120.0° |
C26 | C27 | O28 | C29 | 52.3° | 61.1° |
C27 | C26 | C25 | N24 | 172.8° | 176.9° |
C27 | C26 | C25 | C30 | 50.4° | 57.0° |
C27 | C26 | H6 | H7 | 119.0° | 120.2° |
C27 | C26 | C25 | H16 | 68.0° | 63.0° |
C26 | C27 | H17 | H18 | 118.7° | 120.0° |
C25 | C26 | C27 | O28 | 46.8° | 57.6° |
C26 | C25 | N24 | C30 | 122.0° | 119.6° |
C26 | C25 | N24 | H16 | 118.6° | 120.2° |
C26 | C25 | N24 | C22 | 159.5° | 155.0° |
C26 | C25 | C30 | H16 | 118.5° | 119.9° |
C26 | C25 | C30 | C29 | 56.6° | 57.0° |
C25 | C26 | H6 | H7 | 119.0° | 120.1° |
C26 | C25 | N24 | H15 | 78.6° | 25.0° |
C25 | C26 | C27 | H17 | 73.7° | 62.3° |
C25 | C26 | C27 | H18 | 167.2° | 177.6° |
C26 | C25 | C30 | H21 | 63.5° | 62.9° |
C26 | C25 | C30 | H22 | 176.7° | 176.8° |
C27 | O28 | C29 | C30 | 57.9° | 61.1° |
O28 | C27 | C26 | H6 | 73.5° | 177.5° |
O28 | C27 | C26 | H7 | 167.1° | 62.4° |
O28 | C27 | H17 | H18 | 118.7° | 120.1° |
C27 | O28 | C29 | H19 | 62.1° | 58.8° |
C27 | O28 | C29 | H20 | 177.8° | 178.8° |
O28 | C29 | C30 | C25 | 58.5° | 57.6° |
O28 | C29 | C30 | H19 | 119.9° | 120.0° |
O28 | C29 | C30 | H20 | 119.9° | 120.0° |
C29 | O28 | C27 | H17 | 68.1° | 58.8° |
C29 | O28 | C27 | H18 | 172.8° | 178.9° |
O28 | C29 | H19 | H20 | 120.2° | 120.0° |
O28 | C29 | C30 | H21 | 61.6° | 62.3° |
O28 | C29 | C30 | H22 | 178.6° | 177.5° |
C25 | N24 | C22 | H15 | 121.9° | 180.0° |
N24 | C25 | C30 | H16 | 119.9° | 120.2° |
N24 | C25 | C30 | C29 | 178.2° | 176.9° |
C25 | N24 | C22 | N21 | 178.4° | 0.2° |
C25 | N24 | C22 | N23 | 4.1° | 180.0° |
N24 | C25 | C26 | H6 | 52.5° | 63.2° |
N24 | C25 | C26 | H7 | 66.8° | 56.9° |
N24 | C25 | C30 | H21 | 58.1° | 57.0° |
N24 | C25 | C30 | H22 | 61.7° | 63.3° |
C22 | N24 | C25 | C30 | 78.4° | 85.4° |
N24 | C22 | N21 | N23 | 177.6° | 179.8° |
N24 | C22 | N21 | C20 | 177.3° | 179.7° |
N24 | C22 | N23 | C18 | 178.1° | 180.0° |
C22 | N24 | C25 | H16 | 41.0° | 34.9° |
C25 | C30 | C29 | H21 | 120.1° | 119.9° |
C25 | C30 | C29 | H22 | 120.1° | 119.9° |
C30 | C25 | C26 | H6 | 69.9° | 176.9° |
C30 | C25 | C26 | H7 | 170.7° | 63.0° |
C30 | C25 | N24 | H15 | 43.5° | 94.5° |
C25 | C30 | C29 | H19 | 61.5° | 62.4° |
C25 | C30 | C29 | H20 | 178.4° | 177.6° |
C25 | C30 | H21 | H22 | 119.8° | 120.2° |
C29 | C30 | C25 | H16 | 61.9° | 62.9° |
C30 | C29 | H19 | H20 | 120.3° | 120.0° |
C29 | C30 | H21 | H22 | 119.8° | 120.1° |
C22 | N21 | C20 | C19 | 1.6° | 0.0° |
N21 | C22 | N23 | C18 | 0.6° | 0.2° |
C22 | N21 | C20 | H5 | 178.5° | 179.7° |
N21 | C22 | N24 | H15 | 59.7° | 179.7° |
C20 | N21 | C22 | N23 | 0.2° | 0.0° |
N21 | C20 | C19 | H5 | 180.0° | 179.8° |
N21 | C20 | C19 | C18 | 2.0° | 0.2° |
N21 | C20 | C19 | H14 | 178.0° | 179.8° |
C22 | N23 | C18 | C19 | 0.0° | 0.5° |
C22 | N23 | C18 | C14 | 176.9° | 180.0° |
N23 | C22 | N24 | H15 | 117.8° | 0.0° |
C20 | C19 | C18 | N23 | 1.2° | 0.5° |
C20 | C19 | C18 | H14 | 180.0° | 180.0° |
C20 | C19 | C18 | C14 | 175.5° | 180.0° |
N23 | C18 | C19 | C14 | 176.7° | 179.5° |
N23 | C18 | C14 | C13 | 0.9° | 0.5° |
N23 | C18 | C14 | C15 | 177.1° | 179.6° |
N23 | C18 | C19 | H14 | 178.8° | 179.5° |
C19 | C18 | C14 | C13 | 177.7° | 180.0° |
C19 | C18 | C14 | C15 | 0.3° | 0.1° |
C18 | C19 | C20 | H5 | 178.0° | 180.0° |
C18 | C14 | C13 | C15 | 178.1° | 179.9° |
C18 | C14 | C13 | C12 | 178.9° | 180.0° |
C18 | C14 | C15 | C16 | 179.3° | 180.0° |
C18 | C14 | C13 | H3 | 1.1° | 0.3° |
C18 | C14 | C15 | H4 | 0.7° | 0.2° |
C14 | C18 | C19 | H14 | 4.4° | 0.0° |
C14 | C13 | C12 | H3 | 180.0° | 179.7° |
C13 | C14 | C15 | C16 | 1.3° | 0.1° |
C14 | C13 | C12 | N11 | 0.2° | 0.3° |
C13 | C14 | C15 | H4 | 178.7° | 179.7° |
C14 | C13 | C12 | H13 | 179.8° | 179.8° |
C15 | C14 | C13 | C12 | 0.8° | 0.0° |
C14 | C15 | C16 | H4 | 180.0° | 179.8° |
C14 | C15 | C16 | N11 | 1.2° | 0.2° |
C14 | C15 | C16 | O17 | 179.5° | 179.8° |
C15 | C14 | C13 | H3 | 179.2° | 179.6° |
C13 | C12 | N11 | H13 | 180.0° | 179.9° |
C13 | C12 | N11 | C16 | 0.1° | 0.6° |
C13 | C12 | N11 | C7 | 176.7° | 180.0° |
C15 | C16 | N11 | C12 | 0.6° | 0.5° |
C15 | C16 | N11 | O17 | 179.3° | 180.0° |
C15 | C16 | N11 | C7 | 177.1° | 180.0° |
C12 | N11 | C16 | C7 | 176.5° | 179.4° |
C12 | N11 | C16 | O17 | 179.9° | 179.5° |
C12 | N11 | C7 | C9 | 62.2° | 4.3° |
C12 | N11 | C7 | C6 | 66.4° | 115.7° |
C12 | N11 | C7 | H2 | 179.4° | 124.3° |
N11 | C12 | C13 | H3 | 179.8° | 180.0° |
C16 | N11 | C7 | C9 | 121.2° | 175.1° |
C16 | N11 | C7 | C6 | 110.2° | 64.9° |
C16 | N11 | C7 | H2 | 4.0° | 55.1° |
N11 | C16 | C15 | H4 | 178.8° | 180.0° |
C16 | N11 | C12 | H13 | 179.9° | 179.5° |
O17 | C16 | N11 | C7 | 3.5° | 0.1° |
O17 | C16 | C15 | H4 | 0.5° | 0.0° |
N11 | C7 | C9 | C6 | 125.0° | 120.0° |
N11 | C7 | C9 | H2 | 117.6° | 120.0° |
N11 | C7 | C9 | O10 | 171.2° | 65.8° |
N11 | C7 | C6 | H2 | 114.4° | 120.0° |
N11 | C7 | C6 | C1 | 88.5° | 35.9° |
N11 | C7 | C6 | C5 | 84.6° | 144.1° |
N11 | C7 | C9 | H10 | 69.1° | 54.2° |
N11 | C7 | C9 | H11 | 51.7° | 174.2° |
C7 | N11 | C12 | H13 | 3.2° | 0.0° |
C7 | C9 | O10 | H10 | 119.6° | 120.0° |
C7 | C9 | O10 | H11 | 119.6° | 120.0° |
C9 | C7 | C6 | H2 | 117.3° | 120.0° |
C9 | C7 | C6 | C1 | 39.7° | 84.1° |
C9 | C7 | C6 | C5 | 147.1° | 95.9° |
C7 | C9 | H10 | H11 | 121.2° | 120.0° |
C7 | C9 | O10 | H12 | 180.0° | 180.0° |
O10 | C9 | C7 | C6 | 63.7° | 54.2° |
O10 | C9 | C7 | H2 | 53.7° | 174.2° |
O10 | C9 | H10 | H11 | 121.2° | 120.0° |
C7 | C6 | C1 | C5 | 173.0° | 180.0° |
C7 | C6 | C1 | C2 | 175.3° | 180.0° |
C7 | C6 | C5 | C4 | 175.2° | 180.0° |
C7 | C6 | C5 | H1 | 4.8° | 0.0° |
C7 | C6 | C1 | H8 | 4.7° | 0.0° |
C6 | C7 | C9 | H10 | 55.9° | 174.2° |
C6 | C7 | C9 | H11 | 176.7° | 65.8° |
C6 | C1 | C2 | H8 | 180.0° | 180.0° |
C6 | C1 | C2 | C3 | 1.4° | 0.3° |
C1 | C6 | C5 | C4 | 1.8° | 0.1° |
C1 | C6 | C5 | H1 | 178.2° | 180.0° |
C1 | C6 | C7 | H2 | 157.1° | 156.0° |
C6 | C1 | C2 | H9 | 178.6° | 180.0° |
C2 | C1 | C6 | C5 | 2.3° | 0.0° |
C1 | C2 | C3 | H9 | 180.0° | 179.7° |
C1 | C2 | C3 | C4 | 0.1° | 0.6° |
C1 | C2 | C3 | CL1 | 179.3° | 180.0° |
C6 | C5 | C4 | H1 | 180.0° | 179.9° |
C6 | C5 | C4 | C3 | 0.5° | 0.3° |
C6 | C5 | C4 | F31 | 179.0° | 180.0° |
C5 | C6 | C7 | H2 | 29.8° | 24.0° |
C5 | C6 | C1 | H8 | 177.7° | 180.0° |
C2 | C3 | C4 | C5 | 0.3° | 0.6° |
C2 | C3 | C4 | CL1 | 179.4° | 179.4° |
C2 | C3 | C4 | F31 | 179.9° | 179.8° |
C3 | C2 | C1 | H8 | 178.6° | 179.7° |
C5 | C4 | C3 | F31 | 179.6° | 179.6° |
C5 | C4 | C3 | CL1 | 179.7° | 180.0° |
C3 | C4 | C5 | H1 | 179.5° | 179.8° |
C4 | C3 | C2 | H9 | 179.9° | 179.7° |
CL1 | C3 | C4 | F31 | 0.7° | 0.3° |
CL1 | C3 | C2 | H9 | 0.7° | 0.3° |
F31 | C4 | C5 | H1 | 1.0° | 0.1° |
H2 | C7 | C9 | H10 | 173.3° | 65.8° |
H2 | C7 | C9 | H11 | 65.9° | 54.2° |
H3 | C13 | C12 | H13 | 0.2° | 0.1° |
H5 | C20 | C19 | H14 | 1.9° | 0.0° |
H6 | C26 | C25 | H16 | 171.6° | 56.9° |
H6 | C26 | C27 | H17 | 166.0° | 57.5° |
H6 | C26 | C27 | H18 | 46.9° | 62.5° |
H7 | C26 | C25 | H16 | 52.3° | 177.1° |
H7 | C26 | C27 | H17 | 46.6° | 177.7° |
H7 | C26 | C27 | H18 | 72.5° | 57.7° |
H8 | C1 | C2 | H9 | 1.4° | 0.0° |
H10 | C9 | O10 | H12 | 60.4° | 60.0° |
H11 | C9 | O10 | H12 | 60.4° | 60.0° |
H15 | N24 | C25 | H16 | 162.9° | 145.2° |
H16 | C25 | C30 | H21 | 178.1° | 177.2° |
H16 | C25 | C30 | H22 | 58.2° | 56.9° |
H19 | C29 | C30 | H21 | 178.5° | 177.7° |
H19 | C29 | C30 | H22 | 58.6° | 57.5° |
H20 | C29 | C30 | H21 | 58.3° | 57.7° |
H20 | C29 | C30 | H22 | 61.5° | 62.5° |