E2X
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N23 | C24 | sing | 1.47Å | 1.46Å | |
N23 | C22 | sing | 1.47Å | 1.44Å | |
C24 | C19 | sing | 1.53Å | 1.53Å | |
C22 | C21 | sing | 1.53Å | 1.54Å | |
C19 | C20 | sing | 1.53Å | 1.53Å | |
C21 | C20 | sing | 1.53Å | 1.55Å | |
C21 | C18 | sing | 1.53Å | 1.53Å | |
C18 | C17 | sing | 1.53Å | 1.55Å | |
C17 | C1 | sing | 1.53Å | 1.50Å | |
C1 | N2 | sing | 1.46Å | 1.47Å | |
CL1 | C13 | sing | 1.74Å | 1.74Å | |
N2 | C11 | sing | 1.41Å | 1.42Å | |
N2 | C3 | sing | 1.40Å | 1.42Å | |
C12 | C11 | doub | 1.38Å | 1.52Å | Aromatic |
C12 | C13 | sing | 1.39Å | 1.31Å | Aromatic |
C4 | C3 | doub | 1.39Å | 1.48Å | Aromatic |
C4 | C5 | sing | 1.38Å | 1.32Å | Aromatic |
C11 | C10 | sing | 1.39Å | 1.32Å | Aromatic |
C13 | C14 | doub | 1.39Å | 1.49Å | Aromatic |
C3 | C8 | sing | 1.40Å | 1.32Å | Aromatic |
C5 | N6 | doub | 1.32Å | 1.47Å | Aromatic |
C10 | O9 | sing | 1.36Å | 1.39Å | |
C10 | C15 | doub | 1.39Å | 1.49Å | Aromatic |
C8 | O9 | sing | 1.36Å | 1.40Å | |
C8 | C7 | doub | 1.38Å | 1.49Å | Aromatic |
C14 | C15 | sing | 1.39Å | 1.30Å | Aromatic |
C14 | N25 | sing | 1.40Å | 1.41Å | |
N6 | C7 | sing | 1.32Å | 1.28Å | Aromatic |
C4 | H1 | sing | 1.08Å | 1.08Å | |
C5 | H2 | sing | 1.08Å | 1.08Å | |
C7 | H3 | sing | 1.08Å | 1.08Å | |
C15 | H4 | sing | 1.08Å | 1.08Å | |
C17 | H5 | sing | 1.09Å | 1.10Å | |
C17 | H6 | sing | 1.09Å | 1.10Å | |
C20 | H7 | sing | 1.09Å | 1.10Å | |
C20 | H8 | sing | 1.09Å | 1.10Å | |
C21 | H9 | sing | 1.09Å | 1.10Å | |
C22 | H10 | sing | 1.09Å | 1.10Å | |
C22 | H11 | sing | 1.09Å | 1.10Å | |
C24 | H12 | sing | 1.09Å | 1.10Å | |
C24 | H13 | sing | 1.09Å | 1.10Å | |
C18 | H14 | sing | 1.09Å | 1.10Å | |
C18 | H15 | sing | 1.09Å | 1.10Å | |
C1 | H16 | sing | 1.09Å | 1.10Å | |
C1 | H17 | sing | 1.09Å | 1.10Å | |
N23 | H18 | sing | 1.01Å | 1.00Å | |
C12 | H20 | sing | 1.08Å | 1.08Å | |
C19 | H21 | sing | 1.09Å | 1.10Å | |
C19 | H22 | sing | 1.09Å | 1.10Å | |
N25 | H23 | sing | 0.97Å | 1.00Å | |
N25 | H24 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C24 | N23 | C22 | 112.3° | 111.2° |
N23 | C24 | C19 | 111.1° | 109.6° |
N23 | C24 | H12 | 109.1° | 109.5° |
N23 | C24 | H13 | 109.0° | 109.4° |
C24 | N23 | H18 | 108.8° | 111.0° |
N23 | C22 | C21 | 113.0° | 109.5° |
N23 | C22 | H10 | 108.6° | 109.5° |
N23 | C22 | H11 | 108.6° | 109.5° |
C22 | N23 | H18 | 108.7° | 111.0° |
C24 | C19 | C20 | 109.1° | 109.2° |
C19 | C24 | H12 | 109.0° | 109.5° |
C19 | C24 | H13 | 109.0° | 109.5° |
C24 | C19 | H21 | 109.6° | 109.5° |
C24 | C19 | H22 | 109.6° | 109.5° |
C22 | C21 | C20 | 112.0° | 109.3° |
C22 | C21 | C18 | 107.5° | 109.5° |
C22 | C21 | H9 | 109.5° | 109.5° |
C21 | C22 | H10 | 108.6° | 109.5° |
C21 | C22 | H11 | 108.6° | 109.4° |
C19 | C20 | C21 | 114.7° | 109.2° |
C19 | C20 | H7 | 108.1° | 109.5° |
C19 | C20 | H8 | 108.1° | 109.6° |
C20 | C19 | H21 | 109.6° | 109.6° |
C20 | C19 | H22 | 109.6° | 109.6° |
C20 | C21 | C18 | 108.9° | 109.5° |
C21 | C20 | H7 | 108.2° | 109.5° |
C21 | C20 | H8 | 108.2° | 109.6° |
C20 | C21 | H9 | 109.4° | 109.5° |
C21 | C18 | C17 | 115.5° | 109.5° |
C18 | C21 | H9 | 109.5° | 109.5° |
C21 | C18 | H14 | 107.9° | 109.4° |
C21 | C18 | H15 | 107.9° | 109.4° |
C18 | C17 | C1 | 106.2° | 109.4° |
C18 | C17 | H5 | 110.3° | 109.5° |
C18 | C17 | H6 | 110.3° | 109.5° |
C17 | C18 | H14 | 107.9° | 109.5° |
C17 | C18 | H15 | 107.9° | 109.5° |
C17 | C1 | N2 | 118.4° | 109.5° |
C1 | C17 | H5 | 110.3° | 109.5° |
C1 | C17 | H6 | 110.3° | 109.4° |
C17 | C1 | H16 | 107.2° | 109.5° |
C17 | C1 | H17 | 107.2° | 109.5° |
C1 | N2 | C11 | 120.2° | 121.2° |
C1 | N2 | C3 | 120.6° | 121.2° |
N2 | C1 | H16 | 107.2° | 109.4° |
N2 | C1 | H17 | 107.2° | 109.5° |
CL1 | C13 | C12 | 119.3° | 120.1° |
CL1 | C13 | C14 | 118.1° | 120.0° |
C11 | N2 | C3 | 118.9° | 117.6° |
N2 | C11 | C12 | 122.1° | 120.4° |
N2 | C11 | C10 | 120.1° | 119.3° |
N2 | C3 | C4 | 122.7° | 121.5° |
N2 | C3 | C8 | 118.8° | 119.5° |
C11 | C12 | C13 | 118.4° | 120.0° |
C12 | C11 | C10 | 117.7° | 120.4° |
C11 | C12 | H20 | 120.8° | 120.0° |
C12 | C13 | C14 | 122.6° | 119.9° |
C13 | C12 | H20 | 120.8° | 120.0° |
C3 | C4 | C5 | 119.6° | 118.7° |
C4 | C3 | C8 | 118.4° | 119.0° |
C3 | C4 | H1 | 120.2° | 120.7° |
C4 | C5 | N6 | 120.6° | 120.9° |
C5 | C4 | H1 | 120.2° | 120.7° |
C4 | C5 | H2 | 119.7° | 119.6° |
C11 | C10 | O9 | 121.2° | 120.6° |
C11 | C10 | C15 | 122.9° | 119.6° |
C13 | C14 | C15 | 119.9° | 120.2° |
C13 | C14 | N25 | 119.7° | 119.9° |
C3 | C8 | O9 | 122.1° | 120.5° |
C3 | C8 | C7 | 121.4° | 118.7° |
C5 | N6 | C7 | 120.7° | 122.2° |
N6 | C5 | H2 | 119.7° | 119.5° |
O9 | C10 | C15 | 116.0° | 119.8° |
C10 | O9 | C8 | 118.9° | 119.5° |
C10 | C15 | C14 | 118.5° | 120.0° |
C10 | C15 | H4 | 120.7° | 120.0° |
O9 | C8 | C7 | 116.5° | 120.8° |
C8 | C7 | N6 | 119.3° | 120.5° |
C8 | C7 | H3 | 120.3° | 119.7° |
C15 | C14 | N25 | 120.5° | 119.9° |
C14 | C15 | H4 | 120.8° | 120.0° |
C14 | N25 | H23 | 109.5° | 120.0° |
C14 | N25 | H24 | 109.5° | 120.0° |
N6 | C7 | H3 | 120.3° | 119.8° |
H5 | C17 | H6 | 109.5° | 109.5° |
H7 | C20 | H8 | 109.4° | 109.5° |
H10 | C22 | H11 | 109.4° | 109.4° |
H12 | C24 | H13 | 109.5° | 109.5° |
H14 | C18 | H15 | 109.5° | 109.5° |
H16 | C1 | H17 | 109.4° | 109.5° |
H21 | C19 | H22 | 109.5° | 109.5° |
H23 | N25 | H24 | 109.5° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C24 | N23 | C22 | H18 | 120.4° | 124.1° |
N23 | C24 | C19 | H12 | 120.2° | 120.1° |
N23 | C24 | C19 | H13 | 120.2° | 120.0° |
C24 | N23 | C22 | C21 | 57.4° | 61.7° |
N23 | C24 | C19 | C20 | 57.0° | 59.1° |
C24 | N23 | C22 | H10 | 63.1° | 178.3° |
C24 | N23 | C22 | H11 | 178.0° | 58.3° |
N23 | C24 | H12 | H13 | 119.3° | 119.9° |
N23 | C24 | C19 | H21 | 62.9° | 179.1° |
N23 | C24 | C19 | H22 | 177.0° | 60.8° |
C22 | N23 | C24 | C19 | 63.7° | 61.7° |
N23 | C22 | C21 | H10 | 120.6° | 120.0° |
N23 | C22 | C21 | H11 | 120.6° | 120.0° |
N23 | C22 | C21 | C20 | 45.8° | 59.1° |
N23 | C22 | C21 | C18 | 165.3° | 179.1° |
N23 | C22 | C21 | H9 | 75.7° | 60.8° |
N23 | C22 | H10 | H11 | 118.4° | 120.0° |
C22 | N23 | C24 | H12 | 176.1° | 178.2° |
C22 | N23 | C24 | H13 | 56.6° | 58.3° |
C24 | C19 | C20 | H21 | 119.9° | 119.9° |
C24 | C19 | C20 | H22 | 120.0° | 119.9° |
C24 | C19 | C20 | C21 | 47.4° | 57.6° |
C24 | C19 | C20 | H7 | 168.2° | 62.3° |
C24 | C19 | C20 | H8 | 73.4° | 177.6° |
C19 | C24 | H12 | H13 | 119.2° | 120.0° |
C19 | C24 | N23 | H18 | 175.9° | 174.2° |
C24 | C19 | H21 | H22 | 120.2° | 120.1° |
C22 | C21 | C20 | C19 | 42.2° | 57.6° |
C22 | C21 | C20 | C18 | 118.7° | 120.0° |
C22 | C21 | C20 | H9 | 121.6° | 119.9° |
C22 | C21 | C18 | H9 | 119.0° | 120.1° |
C22 | C21 | C18 | C17 | 175.5° | 65.1° |
C22 | C21 | C20 | H7 | 163.0° | 62.3° |
C22 | C21 | C20 | H8 | 78.6° | 177.7° |
C21 | C22 | H10 | H11 | 118.4° | 119.9° |
C22 | C21 | C18 | H14 | 54.6° | 54.8° |
C22 | C21 | C18 | H15 | 63.6° | 174.8° |
C21 | C22 | N23 | H18 | 177.8° | 174.2° |
C19 | C20 | C21 | H7 | 120.8° | 119.9° |
C19 | C20 | C21 | H8 | 120.8° | 120.0° |
C19 | C20 | C21 | C18 | 161.0° | 177.7° |
C19 | C20 | H7 | H8 | 117.6° | 120.1° |
C19 | C20 | C21 | H9 | 79.4° | 62.3° |
C20 | C19 | C24 | H12 | 177.3° | 179.2° |
C20 | C19 | C24 | H13 | 63.2° | 60.8° |
C20 | C19 | H21 | H22 | 120.2° | 120.2° |
C20 | C21 | C18 | H9 | 119.5° | 120.1° |
C20 | C21 | C18 | C17 | 54.0° | 175.0° |
C21 | C20 | H7 | H8 | 117.6° | 120.1° |
C20 | C21 | C22 | H10 | 74.8° | 179.2° |
C20 | C21 | C22 | H11 | 166.3° | 60.9° |
C20 | C21 | C18 | H14 | 66.9° | 65.0° |
C20 | C21 | C18 | H15 | 174.9° | 54.9° |
C21 | C20 | C19 | H21 | 72.5° | 177.5° |
C21 | C20 | C19 | H22 | 167.3° | 62.3° |
C21 | C18 | C17 | H14 | 120.9° | 120.0° |
C21 | C18 | C17 | H15 | 120.9° | 120.0° |
C21 | C18 | C17 | C1 | 55.9° | 180.0° |
C21 | C18 | C17 | H5 | 63.6° | 60.0° |
C21 | C18 | C17 | H6 | 175.4° | 60.1° |
C18 | C21 | C20 | H7 | 78.2° | 57.7° |
C18 | C21 | C20 | H8 | 40.2° | 62.3° |
C18 | C21 | C22 | H10 | 44.8° | 60.8° |
C18 | C21 | C22 | H11 | 74.1° | 59.1° |
C21 | C18 | H14 | H15 | 117.2° | 119.9° |
C18 | C17 | C1 | H5 | 119.5° | 120.0° |
C18 | C17 | C1 | H6 | 119.5° | 119.9° |
C18 | C17 | C1 | N2 | 169.0° | 180.0° |
C18 | C17 | H5 | H6 | 121.5° | 120.0° |
C17 | C18 | C21 | H9 | 65.5° | 54.9° |
C17 | C18 | H14 | H15 | 117.3° | 120.1° |
C18 | C17 | C1 | H16 | 47.7° | 60.0° |
C18 | C17 | C1 | H17 | 69.7° | 60.0° |
C17 | C1 | N2 | H16 | 121.3° | 120.0° |
C17 | C1 | N2 | H17 | 121.3° | 120.0° |
C17 | C1 | N2 | C11 | 98.9° | 90.0° |
C17 | C1 | N2 | C3 | 87.7° | 90.0° |
C1 | C17 | H5 | H6 | 121.5° | 120.0° |
C1 | C17 | C18 | H14 | 176.8° | 60.0° |
C1 | C17 | C18 | H15 | 65.0° | 60.0° |
C17 | C1 | H16 | H17 | 116.0° | 120.0° |
C1 | N2 | C11 | C3 | 173.5° | 180.0° |
C1 | N2 | C11 | C12 | 6.3° | 13.7° |
C1 | N2 | C3 | C4 | 4.2° | 13.8° |
C1 | N2 | C11 | C10 | 175.4° | 166.3° |
C1 | N2 | C3 | C8 | 174.9° | 166.4° |
N2 | C1 | C17 | H5 | 71.5° | 60.0° |
N2 | C1 | C17 | H6 | 49.5° | 60.0° |
N2 | C1 | H16 | H17 | 116.0° | 120.0° |
CL1 | C13 | C12 | C11 | 179.4° | 179.9° |
CL1 | C13 | C12 | C14 | 179.3° | 179.9° |
CL1 | C13 | C14 | C15 | 179.6° | 179.9° |
CL1 | C13 | C14 | N25 | 0.9° | 0.2° |
CL1 | C13 | C12 | H20 | 0.6° | 0.0° |
N2 | C11 | C12 | C10 | 178.4° | 179.9° |
N2 | C11 | C12 | C13 | 178.9° | 179.8° |
C11 | N2 | C3 | C4 | 177.7° | 166.2° |
C11 | N2 | C3 | C8 | 1.4° | 13.6° |
N2 | C11 | C10 | O9 | 1.9° | 0.3° |
N2 | C11 | C10 | C15 | 178.5° | 179.8° |
C11 | N2 | C1 | H16 | 139.8° | 30.0° |
C11 | N2 | C1 | H17 | 22.4° | 150.0° |
N2 | C11 | C12 | H20 | 1.1° | 0.2° |
C3 | N2 | C11 | C12 | 179.8° | 166.3° |
N2 | C3 | C4 | C8 | 179.1° | 179.8° |
N2 | C3 | C4 | C5 | 179.0° | 179.8° |
C3 | N2 | C11 | C10 | 1.9° | 13.7° |
N2 | C3 | C8 | O9 | 1.0° | 0.3° |
N2 | C3 | C8 | C7 | 179.9° | 179.7° |
N2 | C3 | C4 | H1 | 1.0° | 0.0° |
C3 | N2 | C1 | H16 | 33.5° | 150.0° |
C3 | N2 | C1 | H17 | 151.0° | 30.0° |
C11 | C12 | C13 | H20 | 180.0° | 179.9° |
C11 | C12 | C13 | C14 | 0.1° | 0.0° |
C12 | C11 | C10 | O9 | 179.7° | 179.8° |
C12 | C11 | C10 | C15 | 0.1° | 0.2° |
C13 | C12 | C11 | C10 | 0.5° | 0.1° |
C12 | C13 | C14 | C15 | 1.1° | 0.0° |
C12 | C13 | C14 | N25 | 179.8° | 179.9° |
C3 | C4 | C5 | H1 | 180.0° | 179.7° |
C3 | C4 | C5 | N6 | 1.3° | 0.0° |
C4 | C3 | C8 | O9 | 178.2° | 179.9° |
C4 | C3 | C8 | C7 | 0.9° | 0.1° |
C3 | C4 | C5 | H2 | 178.7° | 179.9° |
C5 | C4 | C3 | C8 | 1.9° | 0.1° |
C4 | C5 | N6 | H2 | 180.0° | 179.9° |
C4 | C5 | N6 | C7 | 0.3° | 0.1° |
C11 | C10 | O9 | C15 | 179.6° | 180.0° |
C11 | C10 | O9 | C8 | 1.3° | 14.6° |
C11 | C10 | C15 | C14 | 0.9° | 0.1° |
C11 | C10 | C15 | H4 | 179.1° | 179.9° |
C10 | C11 | C12 | H20 | 179.5° | 179.8° |
C13 | C14 | C15 | C10 | 1.4° | 0.1° |
C13 | C14 | C15 | N25 | 178.7° | 179.9° |
C13 | C14 | C15 | H4 | 178.6° | 180.0° |
C14 | C13 | C12 | H20 | 179.9° | 179.9° |
C13 | C14 | N25 | H23 | 180.0° | 0.1° |
C13 | C14 | N25 | H24 | 60.0° | 180.0° |
C3 | C8 | O9 | C10 | 0.9° | 14.6° |
C3 | C8 | O9 | C7 | 179.1° | 180.0° |
C3 | C8 | C7 | N6 | 0.6° | 0.1° |
C8 | C3 | C4 | H1 | 178.1° | 179.8° |
C3 | C8 | C7 | H3 | 179.4° | 179.8° |
C5 | N6 | C7 | C8 | 1.3° | 0.0° |
N6 | C5 | C4 | H1 | 178.7° | 179.7° |
C5 | N6 | C7 | H3 | 178.7° | 179.9° |
C10 | O9 | C8 | C7 | 180.0° | 165.4° |
O9 | C10 | C15 | C14 | 178.8° | 179.8° |
O9 | C10 | C15 | H4 | 1.2° | 0.1° |
C15 | C10 | O9 | C8 | 179.0° | 165.4° |
C10 | C15 | C14 | H4 | 180.0° | 180.0° |
C10 | C15 | C14 | N25 | 179.9° | 180.0° |
O9 | C8 | C7 | N6 | 179.8° | 179.9° |
O9 | C8 | C7 | H3 | 0.2° | 0.2° |
C8 | C7 | N6 | H3 | 180.0° | 179.9° |
C15 | C14 | N25 | H23 | 1.2° | 180.0° |
C15 | C14 | N25 | H24 | 121.3° | 0.1° |
N25 | C14 | C15 | H4 | 0.1° | 0.1° |
C14 | N25 | H23 | H24 | 120.0° | 179.9° |
C7 | N6 | C5 | H2 | 179.7° | 179.9° |
H1 | C4 | C5 | H2 | 1.3° | 0.4° |
H5 | C17 | C18 | H14 | 57.3° | 60.0° |
H5 | C17 | C18 | H15 | 175.5° | 180.0° |
H5 | C17 | C1 | H16 | 167.2° | 180.0° |
H5 | C17 | C1 | H17 | 49.8° | 60.0° |
H6 | C17 | C18 | H14 | 63.8° | 180.0° |
H6 | C17 | C18 | H15 | 54.5° | 59.9° |
H6 | C17 | C1 | H16 | 71.8° | 59.9° |
H6 | C17 | C1 | H17 | 170.8° | 180.0° |
H7 | C20 | C21 | H9 | 41.4° | 177.8° |
H7 | C20 | C19 | H21 | 48.2° | 57.6° |
H7 | C20 | C19 | H22 | 71.9° | 177.8° |
H8 | C20 | C21 | H9 | 159.8° | 57.7° |
H8 | C20 | C19 | H21 | 166.6° | 62.4° |
H8 | C20 | C19 | H22 | 46.5° | 57.7° |
H9 | C21 | C22 | H10 | 163.7° | 59.2° |
H9 | C21 | C22 | H11 | 44.8° | 179.2° |
H9 | C21 | C18 | H14 | 173.6° | 174.9° |
H9 | C21 | C18 | H15 | 55.4° | 65.1° |
H10 | C22 | N23 | H18 | 57.3° | 54.1° |
H11 | C22 | N23 | H18 | 61.6° | 65.8° |
H12 | C24 | N23 | H18 | 55.7° | 54.1° |
H12 | C24 | C19 | H21 | 57.3° | 60.8° |
H12 | C24 | C19 | H22 | 62.8° | 59.2° |
H13 | C24 | N23 | H18 | 63.9° | 65.9° |
H13 | C24 | C19 | H21 | 176.9° | 59.1° |
H13 | C24 | C19 | H22 | 56.7° | 179.2° |