EWH
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C | N | sing | 1.47Å | 1.48Å | |
C1 | N | sing | 1.47Å | 1.46Å | |
C1 | C2 | sing | 1.53Å | 1.52Å | |
N | C23 | sing | 1.47Å | 1.46Å | |
C2 | N1 | sing | 1.47Å | 1.47Å | |
C23 | C22 | sing | 1.53Å | 1.53Å | |
N1 | C22 | sing | 1.47Å | 1.47Å | |
N1 | C3 | sing | 1.40Å | 1.43Å | |
C4 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
C3 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
C6 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
C6 | N2 | sing | 1.40Å | 1.41Å | |
N2 | C7 | sing | 1.39Å | 1.36Å | |
C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
C13 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
C7 | N3 | doub | 1.32Å | 1.33Å | Aromatic |
C7 | N6 | sing | 1.33Å | 1.34Å | Aromatic |
N3 | C8 | sing | 1.33Å | 1.34Å | Aromatic |
C14 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
C14 | N5 | sing | 1.40Å | 1.42Å | |
C10 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
C9 | N4 | sing | 1.40Å | 1.41Å | |
N5 | C15 | sing | 1.35Å | 1.35Å | |
N6 | C19 | doub | 1.33Å | 1.34Å | Aromatic |
N4 | C8 | sing | 1.39Å | 1.36Å | |
C8 | C18 | doub | 1.40Å | 1.40Å | Aromatic |
C16 | C15 | sing | 1.47Å | 1.49Å | |
C16 | C17 | doub | 1.33Å | 1.27Å | |
C15 | O | doub | 1.22Å | 1.25Å | |
C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
C18 | CL | sing | 1.74Å | 1.74Å | |
C2 | H1 | sing | 1.09Å | 1.10Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
C4 | H3 | sing | 1.08Å | 1.08Å | |
N4 | H4 | sing | 0.97Å | 1.00Å | |
C5 | H5 | sing | 1.08Å | 1.08Å | |
N5 | H6 | sing | 0.97Å | 1.00Å | |
C16 | H7 | sing | 1.08Å | 1.08Å | |
C17 | H8 | sing | 1.08Å | 1.08Å | |
C17 | H9 | sing | 1.08Å | 1.08Å | |
C13 | H10 | sing | 1.08Å | 1.08Å | |
C12 | H11 | sing | 1.08Å | 1.08Å | |
C11 | H12 | sing | 1.08Å | 1.08Å | |
C10 | H13 | sing | 1.08Å | 1.08Å | |
C19 | H14 | sing | 1.08Å | 1.08Å | |
N2 | H15 | sing | 0.97Å | 1.00Å | |
C20 | H16 | sing | 1.08Å | 1.08Å | |
C21 | H17 | sing | 1.08Å | 1.08Å | |
C1 | H18 | sing | 1.09Å | 1.10Å | |
C1 | H19 | sing | 1.09Å | 1.10Å | |
C22 | H20 | sing | 1.09Å | 1.10Å | |
C22 | H21 | sing | 1.09Å | 1.10Å | |
C23 | H22 | sing | 1.09Å | 1.10Å | |
C23 | H23 | sing | 1.09Å | 1.10Å | |
C | H25 | sing | 1.09Å | 1.10Å | |
C | H26 | sing | 1.09Å | 1.10Å | |
C | H27 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C | N | C1 | 110.8° | 111.0° |
C | N | C23 | 110.8° | 111.0° |
N | C | H25 | 109.5° | 109.5° |
N | C | H26 | 109.5° | 109.5° |
N | C | H27 | 109.4° | 109.5° |
N | C1 | C2 | 110.8° | 109.4° |
C1 | N | C23 | 109.5° | 110.8° |
N | C1 | H18 | 109.2° | 109.5° |
N | C1 | H19 | 109.1° | 109.5° |
C1 | C2 | N1 | 110.6° | 109.4° |
C1 | C2 | H1 | 109.2° | 109.5° |
C1 | C2 | H2 | 109.2° | 109.5° |
C2 | C1 | H18 | 109.2° | 109.5° |
C2 | C1 | H19 | 109.1° | 109.5° |
N | C23 | C22 | 111.0° | 109.4° |
N | C23 | H22 | 109.1° | 109.5° |
N | C23 | H23 | 109.1° | 109.5° |
C2 | N1 | C22 | 111.6° | 110.9° |
C2 | N1 | C3 | 119.1° | 111.0° |
N1 | C2 | H1 | 109.2° | 109.5° |
N1 | C2 | H2 | 109.2° | 109.5° |
C23 | C22 | N1 | 111.2° | 109.4° |
C23 | C22 | H20 | 109.1° | 109.5° |
C23 | C22 | H21 | 109.0° | 109.5° |
C22 | C23 | H22 | 109.1° | 109.4° |
C22 | C23 | H23 | 109.1° | 109.5° |
C22 | N1 | C3 | 119.4° | 111.0° |
N1 | C22 | H20 | 109.0° | 109.5° |
N1 | C22 | H21 | 109.0° | 109.5° |
N1 | C3 | C4 | 120.7° | 120.0° |
N1 | C3 | C21 | 121.1° | 120.0° |
C3 | C4 | C5 | 120.8° | 120.0° |
C4 | C3 | C21 | 118.2° | 120.0° |
C3 | C4 | H3 | 119.6° | 120.0° |
C4 | C5 | C6 | 120.5° | 120.0° |
C5 | C4 | H3 | 119.6° | 120.0° |
C4 | C5 | H5 | 119.7° | 119.9° |
C3 | C21 | C20 | 120.8° | 120.0° |
C3 | C21 | H17 | 119.6° | 119.9° |
C5 | C6 | C20 | 119.4° | 120.0° |
C5 | C6 | N2 | 120.4° | 120.0° |
C6 | C5 | H5 | 119.8° | 120.1° |
C21 | C20 | C6 | 120.5° | 120.0° |
C21 | C20 | H16 | 119.8° | 120.0° |
C20 | C21 | H17 | 119.6° | 120.1° |
C20 | C6 | N2 | 120.2° | 120.0° |
C6 | C20 | H16 | 119.8° | 120.0° |
C6 | N2 | C7 | 128.4° | 120.0° |
C6 | N2 | H15 | 115.8° | 120.0° |
N2 | C7 | N3 | 114.3° | 119.2° |
N2 | C7 | N6 | 119.2° | 119.2° |
C7 | N2 | H15 | 115.8° | 120.0° |
C13 | C12 | C11 | 120.3° | 120.2° |
C12 | C13 | C14 | 120.2° | 120.0° |
C12 | C13 | H10 | 119.9° | 120.0° |
C13 | C12 | H11 | 119.8° | 119.9° |
C12 | C11 | C10 | 120.4° | 120.2° |
C11 | C12 | H11 | 119.8° | 119.9° |
C12 | C11 | H12 | 119.8° | 119.9° |
C13 | C14 | C9 | 119.2° | 119.8° |
C13 | C14 | N5 | 117.7° | 120.1° |
C14 | C13 | H10 | 119.9° | 120.0° |
C11 | C10 | C9 | 120.0° | 120.0° |
C10 | C11 | H12 | 119.8° | 119.9° |
C11 | C10 | H13 | 120.0° | 120.1° |
N3 | C7 | N6 | 126.5° | 121.7° |
C7 | N3 | C8 | 117.7° | 120.6° |
C7 | N6 | C19 | 115.4° | 120.9° |
N3 | C8 | N4 | 114.9° | 120.4° |
N3 | C8 | C18 | 120.3° | 119.1° |
C9 | C14 | N5 | 122.1° | 120.1° |
C14 | C9 | C10 | 119.7° | 119.8° |
C14 | C9 | N4 | 118.6° | 120.1° |
C14 | N5 | C15 | 130.5° | 120.0° |
C14 | N5 | H6 | 114.7° | 120.0° |
C10 | C9 | N4 | 121.4° | 120.1° |
C9 | C10 | H13 | 120.0° | 119.9° |
C9 | N4 | C8 | 127.6° | 120.0° |
C9 | N4 | H4 | 116.2° | 120.0° |
N5 | C15 | C16 | 114.5° | 120.0° |
N5 | C15 | O | 122.6° | 120.0° |
C15 | N5 | H6 | 114.7° | 120.0° |
N6 | C19 | C18 | 122.8° | 119.3° |
N6 | C19 | H14 | 118.6° | 120.3° |
N4 | C8 | C18 | 123.6° | 120.5° |
C8 | N4 | H4 | 116.2° | 120.0° |
C8 | C18 | C19 | 117.2° | 118.5° |
C8 | C18 | CL | 122.5° | 120.8° |
C15 | C16 | C17 | 122.2° | 120.0° |
C16 | C15 | O | 122.8° | 120.0° |
C15 | C16 | H7 | 118.9° | 120.0° |
C17 | C16 | H7 | 118.9° | 120.0° |
C16 | C17 | H8 | 120.0° | 120.0° |
C16 | C17 | H9 | 120.0° | 120.0° |
C19 | C18 | CL | 119.6° | 120.7° |
C18 | C19 | H14 | 118.6° | 120.4° |
H1 | C2 | H2 | 109.4° | 109.4° |
H8 | C17 | H9 | 120.0° | 120.0° |
H18 | C1 | H19 | 109.5° | 109.5° |
H20 | C22 | H21 | 109.5° | 109.5° |
H22 | C23 | H23 | 109.5° | 109.5° |
H25 | C | H26 | 109.5° | 109.4° |
H25 | C | H27 | 109.4° | 109.4° |
H26 | C | H27 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C | N | C1 | C23 | 122.5° | 123.9° |
C | N | C1 | C2 | 169.4° | 64.5° |
C | N | C23 | C22 | 164.3° | 64.5° |
C | N | C1 | H18 | 70.4° | 175.5° |
C | N | C1 | H19 | 49.2° | 55.5° |
C | N | C23 | H22 | 75.5° | 55.4° |
C | N | C23 | H23 | 44.1° | 175.5° |
N | C | H25 | H26 | 120.0° | 120.0° |
N | C | H25 | H27 | 120.0° | 120.1° |
N | C | H26 | H27 | 120.0° | 120.1° |
N | C1 | C2 | H18 | 120.2° | 120.0° |
N | C1 | C2 | H19 | 120.2° | 120.0° |
N | C1 | C2 | N1 | 26.1° | 58.4° |
C1 | N | C23 | C22 | 41.8° | 59.3° |
N | C1 | C2 | H1 | 146.3° | 178.4° |
N | C1 | C2 | H2 | 94.0° | 61.6° |
N | C1 | H18 | H19 | 119.4° | 120.0° |
C1 | N | C23 | H22 | 162.0° | 179.2° |
C1 | N | C23 | H23 | 78.4° | 60.7° |
C1 | N | C | H25 | 180.0° | 60.0° |
C1 | N | C | H26 | 60.0° | 179.9° |
C1 | N | C | H27 | 60.0° | 60.0° |
C2 | C1 | N | C23 | 68.1° | 59.3° |
C1 | C2 | N1 | H1 | 120.2° | 119.9° |
C1 | C2 | N1 | H2 | 120.2° | 120.1° |
C1 | C2 | N1 | C22 | 37.0° | 59.3° |
C1 | C2 | N1 | C3 | 177.6° | 176.8° |
C1 | C2 | H1 | H2 | 119.5° | 120.0° |
C2 | C1 | H18 | H19 | 119.4° | 120.1° |
N | C23 | C22 | H22 | 120.2° | 119.9° |
N | C23 | C22 | H23 | 120.2° | 120.0° |
N | C23 | C22 | N1 | 20.7° | 58.4° |
C23 | N | C1 | H18 | 52.1° | 60.7° |
C23 | N | C1 | H19 | 171.7° | 179.3° |
N | C23 | C22 | H20 | 141.0° | 61.6° |
N | C23 | C22 | H21 | 99.5° | 178.4° |
N | C23 | H22 | H23 | 119.3° | 120.1° |
C23 | N | C | H25 | 58.2° | 63.8° |
C23 | N | C | H26 | 178.3° | 56.2° |
C23 | N | C | H27 | 61.7° | 176.2° |
C2 | N1 | C22 | C23 | 62.7° | 59.3° |
C2 | N1 | C22 | C3 | 145.3° | 123.8° |
C2 | N1 | C3 | C4 | 51.2° | 56.3° |
C2 | N1 | C3 | C21 | 130.7° | 123.8° |
N1 | C2 | H1 | H2 | 119.5° | 120.1° |
N1 | C2 | C1 | H18 | 94.1° | 61.5° |
N1 | C2 | C1 | H19 | 146.3° | 178.4° |
C2 | N1 | C22 | H20 | 177.0° | 60.6° |
C2 | N1 | C22 | H21 | 57.5° | 179.3° |
C23 | C22 | N1 | H20 | 120.3° | 119.9° |
C23 | C22 | N1 | H21 | 120.3° | 120.0° |
C23 | C22 | N1 | C3 | 152.0° | 176.8° |
C23 | C22 | H20 | H21 | 119.2° | 120.0° |
C22 | C23 | H22 | H23 | 119.3° | 120.0° |
C22 | N1 | C3 | C4 | 166.1° | 180.0° |
C22 | N1 | C3 | C21 | 12.0° | 0.0° |
C22 | N1 | C2 | H1 | 83.2° | 179.3° |
C22 | N1 | C2 | H2 | 157.2° | 60.7° |
N1 | C22 | H20 | H21 | 119.2° | 120.1° |
N1 | C22 | C23 | H22 | 99.5° | 178.4° |
N1 | C22 | C23 | H23 | 141.0° | 61.6° |
N1 | C3 | C4 | C21 | 178.2° | 180.0° |
N1 | C3 | C4 | C5 | 177.8° | 180.0° |
N1 | C3 | C21 | C20 | 177.4° | 180.0° |
C3 | N1 | C2 | H1 | 62.3° | 56.9° |
C3 | N1 | C2 | H2 | 57.4° | 63.1° |
N1 | C3 | C4 | H3 | 2.3° | 0.3° |
N1 | C3 | C21 | H17 | 2.6° | 0.1° |
C3 | N1 | C22 | H20 | 31.7° | 63.2° |
C3 | N1 | C22 | H21 | 87.8° | 56.9° |
C3 | C4 | C5 | H3 | 180.0° | 179.7° |
C3 | C4 | C5 | C6 | 0.1° | 0.0° |
C4 | C3 | C21 | C20 | 0.7° | 0.1° |
C3 | C4 | C5 | H5 | 179.9° | 180.0° |
C4 | C3 | C21 | H17 | 179.2° | 180.0° |
C5 | C4 | C3 | C21 | 0.4° | 0.0° |
C4 | C5 | C6 | H5 | 180.0° | 180.0° |
C4 | C5 | C6 | C20 | 0.1° | 0.0° |
C4 | C5 | C6 | N2 | 179.1° | 180.0° |
C3 | C21 | C20 | H17 | 180.0° | 179.9° |
C3 | C21 | C20 | C6 | 0.8° | 0.1° |
C21 | C3 | C4 | H3 | 179.6° | 179.7° |
C3 | C21 | C20 | H16 | 179.2° | 180.0° |
C5 | C6 | C20 | C21 | 0.5° | 0.0° |
C5 | C6 | C20 | N2 | 179.2° | 180.0° |
C5 | C6 | N2 | C7 | 121.2° | 34.8° |
C6 | C5 | C4 | H3 | 179.9° | 179.7° |
C5 | C6 | N2 | H15 | 58.8° | 145.2° |
C5 | C6 | C20 | H16 | 179.5° | 180.0° |
C21 | C20 | C6 | H16 | 180.0° | 179.9° |
C21 | C20 | C6 | N2 | 178.7° | 179.9° |
C20 | C6 | N2 | C7 | 59.6° | 145.1° |
C20 | C6 | C5 | H5 | 179.9° | 180.0° |
C20 | C6 | N2 | H15 | 120.4° | 34.8° |
C6 | C20 | C21 | H17 | 179.2° | 180.0° |
C6 | N2 | C7 | H15 | 180.0° | 180.0° |
C6 | N2 | C7 | N3 | 0.4° | 174.7° |
C6 | N2 | C7 | N6 | 177.9° | 5.3° |
N2 | C6 | C5 | H5 | 0.9° | 0.0° |
N2 | C6 | C20 | H16 | 1.3° | 0.0° |
N2 | C7 | N3 | N6 | 177.2° | 180.0° |
N2 | C7 | N3 | C8 | 174.5° | 180.0° |
N2 | C7 | N6 | C19 | 177.6° | 180.0° |
C13 | C12 | C11 | H11 | 180.0° | 179.9° |
C12 | C13 | C14 | H10 | 180.0° | 179.9° |
C13 | C12 | C11 | C10 | 2.1° | 0.3° |
C12 | C13 | C14 | C9 | 4.6° | 0.1° |
C12 | C13 | C14 | N5 | 164.4° | 180.0° |
C13 | C12 | C11 | H12 | 177.9° | 179.9° |
C11 | C12 | C13 | C14 | 0.6° | 0.1° |
C12 | C11 | C10 | H12 | 180.0° | 179.7° |
C12 | C11 | C10 | C9 | 0.6° | 0.5° |
C11 | C12 | C13 | H10 | 179.5° | 180.0° |
C12 | C11 | C10 | H13 | 179.4° | 180.0° |
C13 | C14 | C9 | N5 | 168.4° | 180.0° |
C13 | C14 | C9 | C10 | 6.0° | 0.3° |
C13 | C14 | C9 | N4 | 167.8° | 179.9° |
C13 | C14 | N5 | C15 | 146.6° | 24.7° |
C13 | C14 | N5 | H6 | 33.5° | 155.3° |
C14 | C13 | C12 | H11 | 179.4° | 180.0° |
C11 | C10 | C9 | C14 | 3.5° | 0.5° |
C11 | C10 | C9 | H13 | 180.0° | 179.5° |
C11 | C10 | C9 | N4 | 170.2° | 179.7° |
C10 | C11 | C12 | H11 | 178.0° | 179.8° |
N3 | C7 | N6 | C19 | 0.4° | 0.0° |
C7 | N3 | C8 | N4 | 162.8° | 180.0° |
C7 | N3 | C8 | C18 | 5.1° | 0.1° |
N3 | C7 | N2 | H15 | 179.5° | 5.4° |
N6 | C7 | N3 | C8 | 2.8° | 0.0° |
C7 | N6 | C19 | C18 | 1.3° | 0.0° |
C7 | N6 | C19 | H14 | 178.6° | 180.0° |
N6 | C7 | N2 | H15 | 2.1° | 174.7° |
N3 | C8 | N4 | C9 | 51.2° | 4.7° |
N3 | C8 | N4 | C18 | 167.4° | 179.9° |
N3 | C8 | C18 | C19 | 4.2° | 0.1° |
N3 | C8 | C18 | CL | 174.3° | 180.0° |
N3 | C8 | N4 | H4 | 128.8° | 175.3° |
C14 | C9 | C10 | N4 | 173.7° | 179.8° |
C9 | C14 | N5 | C15 | 22.0° | 155.2° |
C14 | C9 | N4 | C8 | 168.7° | 145.0° |
C14 | C9 | N4 | H4 | 11.3° | 35.0° |
C9 | C14 | N5 | H6 | 157.9° | 24.8° |
C9 | C14 | C13 | H10 | 175.5° | 180.0° |
C14 | C9 | C10 | H13 | 176.5° | 180.0° |
N5 | C14 | C9 | C10 | 162.4° | 179.8° |
N5 | C14 | C9 | N4 | 23.7° | 0.0° |
C14 | N5 | C15 | H6 | 180.0° | 180.0° |
C14 | N5 | C15 | C16 | 143.0° | 174.3° |
C14 | N5 | C15 | O | 41.2° | 5.7° |
N5 | C14 | C13 | H10 | 15.6° | 0.0° |
C10 | C9 | N4 | C8 | 5.0° | 34.8° |
C10 | C9 | N4 | H4 | 175.0° | 145.2° |
C9 | C10 | C11 | H12 | 179.4° | 179.7° |
C9 | N4 | C8 | H4 | 180.0° | 180.0° |
C9 | N4 | C8 | C18 | 141.4° | 175.2° |
N4 | C9 | C10 | H13 | 9.8° | 0.2° |
N5 | C15 | C16 | O | 175.8° | 180.0° |
N5 | C15 | C16 | C17 | 117.2° | 180.0° |
N5 | C15 | C16 | H7 | 62.8° | 0.0° |
N6 | C19 | C18 | C8 | 0.9° | 0.1° |
N6 | C19 | C18 | H14 | 180.0° | 179.9° |
N6 | C19 | C18 | CL | 171.3° | 180.0° |
N4 | C8 | C18 | C19 | 162.5° | 180.0° |
N4 | C8 | C18 | CL | 7.6° | 0.1° |
C8 | C18 | C19 | CL | 170.4° | 179.9° |
C18 | C8 | N4 | H4 | 38.6° | 4.8° |
C8 | C18 | C19 | H14 | 179.1° | 180.0° |
C15 | C16 | C17 | H7 | 180.0° | 180.0° |
C16 | C15 | N5 | H6 | 37.0° | 5.7° |
C15 | C16 | C17 | H8 | 180.0° | 0.0° |
C15 | C16 | C17 | H9 | 0.0° | 180.0° |
C17 | C16 | C15 | O | 58.6° | 0.0° |
C16 | C17 | H8 | H9 | 180.0° | 180.0° |
O | C15 | N5 | H6 | 138.8° | 174.3° |
O | C15 | C16 | H7 | 121.4° | 180.0° |
CL | C18 | C19 | H14 | 8.7° | 0.1° |
H1 | C2 | C1 | H18 | 26.1° | 58.4° |
H1 | C2 | C1 | H19 | 93.5° | 61.7° |
H2 | C2 | C1 | H18 | 145.7° | 178.4° |
H2 | C2 | C1 | H19 | 26.1° | 58.3° |
H3 | C4 | C5 | H5 | 0.1° | 0.3° |
H7 | C16 | C17 | H8 | 0.0° | 180.0° |
H7 | C16 | C17 | H9 | 180.0° | 0.0° |
H10 | C13 | C12 | H11 | 0.6° | 0.1° |
H11 | C12 | C11 | H12 | 2.0° | 0.0° |
H12 | C11 | C10 | H13 | 0.6° | 0.2° |
H16 | C20 | C21 | H17 | 0.8° | 0.1° |
H20 | C22 | C23 | H22 | 20.8° | 58.4° |
H20 | C22 | C23 | H23 | 98.8° | 178.4° |
H21 | C22 | C23 | H22 | 140.3° | 61.7° |
H21 | C22 | C23 | H23 | 20.7° | 58.4° |
H25 | C | H26 | H27 | 120.0° | 119.9° |