VGW
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CL | C23 | sing | 1.74Å | 1.73Å | |
N5 | C23 | doub | 1.32Å | 1.32Å | Aromatic |
N5 | C22 | sing | 1.32Å | 1.34Å | Aromatic |
C23 | C24 | sing | 1.40Å | 1.39Å | Aromatic |
C22 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
C24 | C25 | sing | 1.43Å | 1.43Å | |
C24 | C20 | doub | 1.41Å | 1.41Å | Aromatic |
C25 | N6 | trip | 1.14Å | 1.14Å | |
C21 | C20 | sing | 1.40Å | 1.39Å | Aromatic |
C20 | N4 | sing | 1.39Å | 1.38Å | |
C16 | C15 | sing | 1.53Å | 1.48Å | |
C16 | C14 | sing | 1.53Å | 1.50Å | |
N4 | C1 | sing | 1.40Å | 1.39Å | |
C15 | C14 | sing | 1.53Å | 1.50Å | |
C11 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
C11 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
C1 | C | doub | 1.39Å | 1.39Å | Aromatic |
C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
N2 | C10 | sing | 1.32Å | 1.34Å | Aromatic |
C14 | C12 | sing | 1.51Å | 1.51Å | |
C | C5 | sing | 1.38Å | 1.38Å | Aromatic |
C2 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
C18 | C9 | sing | 1.53Å | 1.53Å | |
C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
C10 | C9 | sing | 1.51Å | 1.53Å | |
C10 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
C3 | C4 | sing | 1.41Å | 1.40Å | Aromatic |
C3 | C8 | sing | 1.47Å | 1.47Å | |
N1 | C9 | sing | 1.47Å | 1.47Å | |
N1 | C8 | sing | 1.38Å | 1.34Å | |
C9 | C17 | sing | 1.53Å | 1.53Å | |
C13 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
C4 | N | sing | 1.38Å | 1.40Å | |
C8 | C7 | doub | 1.37Å | 1.36Å | |
N | C19 | sing | 1.47Å | 1.46Å | |
N | C6 | sing | 1.34Å | 1.40Å | |
C7 | C6 | sing | 1.40Å | 1.45Å | |
C6 | O | doub | 1.22Å | 1.22Å | |
C2 | H1 | sing | 1.08Å | 1.08Å | |
N1 | H2 | sing | 0.97Å | 1.00Å | |
C5 | H3 | sing | 1.08Å | 1.08Å | |
C7 | H4 | sing | 1.08Å | 1.08Å | |
C11 | H5 | sing | 1.08Å | 1.08Å | |
C13 | H6 | sing | 1.08Å | 1.08Å | |
C14 | H7 | sing | 1.09Å | 1.10Å | |
C15 | H8 | sing | 1.09Å | 1.10Å | |
C15 | H9 | sing | 1.09Å | 1.10Å | |
C16 | H10 | sing | 1.09Å | 1.10Å | |
C16 | H11 | sing | 1.09Å | 1.10Å | |
C17 | H12 | sing | 1.09Å | 1.10Å | |
C17 | H13 | sing | 1.09Å | 1.10Å | |
C17 | H14 | sing | 1.09Å | 1.10Å | |
C18 | H15 | sing | 1.09Å | 1.10Å | |
C18 | H16 | sing | 1.09Å | 1.10Å | |
C18 | H17 | sing | 1.09Å | 1.10Å | |
C19 | H18 | sing | 1.09Å | 1.10Å | |
C19 | H19 | sing | 1.09Å | 1.10Å | |
C19 | H20 | sing | 1.09Å | 1.10Å | |
C21 | H21 | sing | 1.08Å | 1.08Å | |
C22 | H22 | sing | 1.08Å | 1.08Å | |
N4 | H23 | sing | 0.97Å | 1.00Å | |
C | H24 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CL | C23 | N5 | 116.2° | 119.7° |
CL | C23 | C24 | 118.9° | 119.7° |
C23 | N5 | C22 | 116.8° | 122.1° |
N5 | C23 | C24 | 124.8° | 120.6° |
N5 | C22 | C21 | 124.1° | 121.3° |
N5 | C22 | H22 | 118.0° | 119.4° |
C23 | C24 | C25 | 122.4° | 120.6° |
C23 | C24 | C20 | 117.8° | 118.7° |
C22 | C21 | C20 | 118.9° | 119.2° |
C22 | C21 | H21 | 120.6° | 120.4° |
C21 | C22 | H22 | 117.9° | 119.3° |
C25 | C24 | C20 | 119.8° | 120.7° |
C24 | C25 | N6 | 177.8° | 179.9° |
C24 | C20 | C21 | 117.6° | 118.1° |
C24 | C20 | N4 | 121.4° | 120.9° |
C21 | C20 | N4 | 120.9° | 121.0° |
C20 | C21 | H21 | 120.6° | 120.4° |
C20 | N4 | C1 | 123.3° | 120.0° |
C20 | N4 | H23 | 118.3° | 120.0° |
C15 | C16 | C14 | 60.6° | 60.0° |
C16 | C15 | C14 | 60.6° | 60.0° |
C16 | C15 | H8 | 119.9° | 117.5° |
C16 | C15 | H9 | 119.9° | 117.5° |
C15 | C16 | H10 | 119.9° | 117.5° |
C15 | C16 | H11 | 119.9° | 117.5° |
C16 | C14 | C15 | 58.9° | 60.0° |
C16 | C14 | C12 | 121.5° | 117.5° |
C16 | C14 | H7 | 114.7° | 117.5° |
C14 | C16 | H10 | 119.9° | 117.5° |
C14 | C16 | H11 | 119.9° | 117.5° |
N4 | C1 | C | 121.3° | 119.9° |
N4 | C1 | C2 | 119.0° | 119.8° |
C1 | N4 | H23 | 118.4° | 120.0° |
C15 | C14 | C12 | 121.5° | 117.4° |
C15 | C14 | H7 | 114.7° | 117.6° |
C14 | C15 | H8 | 119.9° | 117.5° |
C14 | C15 | H9 | 119.9° | 117.4° |
N2 | C11 | C12 | 124.2° | 119.1° |
C11 | N2 | C10 | 114.7° | 120.8° |
N2 | C11 | H5 | 117.9° | 120.5° |
C11 | C12 | C14 | 122.8° | 120.8° |
C11 | C12 | C13 | 114.5° | 118.4° |
C12 | C11 | H5 | 117.9° | 120.5° |
C | C1 | C2 | 119.7° | 120.3° |
C1 | C | C5 | 120.3° | 120.6° |
C1 | C | H24 | 119.8° | 119.7° |
C1 | C2 | C3 | 120.4° | 119.5° |
C1 | C2 | H1 | 119.8° | 120.2° |
N2 | C10 | C9 | 117.4° | 119.2° |
N2 | C10 | N3 | 127.8° | 121.8° |
C14 | C12 | C13 | 122.6° | 120.8° |
C12 | C14 | H7 | 114.4° | 115.6° |
C | C5 | C4 | 120.4° | 120.0° |
C | C5 | H3 | 119.8° | 120.0° |
C5 | C | H24 | 119.8° | 119.7° |
C2 | C3 | C4 | 119.5° | 120.0° |
C2 | C3 | C8 | 122.0° | 121.1° |
C3 | C2 | H1 | 119.8° | 120.2° |
C12 | C13 | N3 | 124.3° | 119.1° |
C12 | C13 | H6 | 117.9° | 120.5° |
C18 | C9 | C10 | 106.4° | 109.5° |
C18 | C9 | N1 | 108.5° | 109.5° |
C18 | C9 | C17 | 109.4° | 109.5° |
C9 | C18 | H15 | 109.5° | 109.5° |
C9 | C18 | H16 | 109.4° | 109.4° |
C9 | C18 | H17 | 109.5° | 109.4° |
C5 | C4 | C3 | 119.7° | 119.7° |
C5 | C4 | N | 120.5° | 120.8° |
C4 | C5 | H3 | 119.8° | 120.1° |
C9 | C10 | N3 | 114.9° | 119.1° |
C10 | C9 | N1 | 111.7° | 109.4° |
C10 | C9 | C17 | 112.7° | 109.5° |
C10 | N3 | C13 | 114.5° | 120.8° |
C4 | C3 | C8 | 118.4° | 118.9° |
C3 | C4 | N | 119.8° | 119.5° |
C3 | C8 | N1 | 114.2° | 120.9° |
C3 | C8 | C7 | 120.1° | 118.3° |
C9 | N1 | C8 | 123.3° | 120.0° |
N1 | C9 | C17 | 108.1° | 109.5° |
C9 | N1 | H2 | 105.9° | 120.0° |
N1 | C8 | C7 | 125.7° | 120.8° |
C8 | N1 | H2 | 105.9° | 120.0° |
C9 | C17 | H12 | 109.5° | 109.5° |
C9 | C17 | H13 | 109.5° | 109.4° |
C9 | C17 | H14 | 109.5° | 109.4° |
N3 | C13 | H6 | 117.8° | 120.4° |
C4 | N | C19 | 118.8° | 119.4° |
C4 | N | C6 | 123.4° | 121.2° |
C8 | C7 | C6 | 121.7° | 120.1° |
C8 | C7 | H4 | 119.1° | 119.9° |
C19 | N | C6 | 117.8° | 119.4° |
N | C19 | H18 | 109.5° | 109.5° |
N | C19 | H19 | 109.5° | 109.4° |
N | C19 | H20 | 109.4° | 109.5° |
N | C6 | C7 | 116.5° | 121.9° |
N | C6 | O | 119.5° | 119.0° |
C7 | C6 | O | 124.0° | 119.1° |
C6 | C7 | H4 | 119.2° | 120.0° |
H8 | C15 | H9 | 109.5° | 115.6° |
H10 | C16 | H11 | 109.5° | 115.6° |
H12 | C17 | H13 | 109.5° | 109.5° |
H12 | C17 | H14 | 109.4° | 109.6° |
H13 | C17 | H14 | 109.5° | 109.5° |
H15 | C18 | H16 | 109.5° | 109.5° |
H15 | C18 | H17 | 109.4° | 109.5° |
H16 | C18 | H17 | 109.5° | 109.5° |
H18 | C19 | H19 | 109.5° | 109.5° |
H18 | C19 | H20 | 109.5° | 109.5° |
H19 | C19 | H20 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CL | C23 | N5 | C24 | 180.0° | 180.0° |
CL | C23 | N5 | C22 | 180.0° | 179.7° |
CL | C23 | C24 | C25 | 2.3° | 0.1° |
CL | C23 | C24 | C20 | 179.5° | 179.4° |
C23 | N5 | C22 | C21 | 0.3° | 0.0° |
N5 | C23 | C24 | C25 | 177.7° | 180.0° |
N5 | C23 | C24 | C20 | 0.5° | 0.6° |
C23 | N5 | C22 | H22 | 179.7° | 180.0° |
C22 | N5 | C23 | C24 | 0.0° | 0.3° |
N5 | C22 | C21 | H22 | 180.0° | 180.0° |
N5 | C22 | C21 | C20 | 0.0° | 0.0° |
N5 | C22 | C21 | H21 | 179.9° | 180.0° |
C23 | C24 | C25 | C20 | 178.2° | 179.4° |
C23 | C24 | C25 | N6 | 8.3° | 178.7° |
C23 | C24 | C20 | C21 | 0.7° | 0.5° |
C23 | C24 | C20 | N4 | 178.6° | 179.7° |
C22 | C21 | C20 | C24 | 0.5° | 0.3° |
C22 | C21 | C20 | H21 | 180.0° | 180.0° |
C22 | C21 | C20 | N4 | 178.3° | 180.0° |
C25 | C24 | C20 | C21 | 177.5° | 180.0° |
C25 | C24 | C20 | N4 | 0.3° | 0.3° |
C20 | C24 | C25 | N6 | 169.9° | 1.8° |
C24 | C20 | C21 | N4 | 177.9° | 179.7° |
C24 | C20 | N4 | C1 | 174.4° | 172.4° |
C24 | C20 | C21 | H21 | 179.6° | 179.7° |
C24 | C20 | N4 | H23 | 5.6° | 7.7° |
C21 | C20 | N4 | C1 | 3.3° | 7.3° |
C20 | C21 | C22 | H22 | 180.0° | 180.0° |
C21 | C20 | N4 | H23 | 176.7° | 172.6° |
C20 | N4 | C1 | H23 | 180.0° | 179.9° |
C20 | N4 | C1 | C | 67.9° | 139.5° |
C20 | N4 | C1 | C2 | 110.0° | 40.9° |
N4 | C20 | C21 | H21 | 1.7° | 0.0° |
C15 | C16 | C14 | H10 | 109.6° | 107.5° |
C15 | C16 | C14 | H11 | 109.6° | 107.4° |
C16 | C15 | C14 | H8 | 109.6° | 107.5° |
C16 | C15 | C14 | H9 | 109.6° | 107.5° |
C15 | C16 | C14 | C12 | 110.2° | 107.5° |
C15 | C16 | C14 | H7 | 105.0° | 107.6° |
C16 | C15 | H8 | H9 | 144.5° | 145.7° |
C15 | C16 | H10 | H11 | 144.5° | 145.6° |
C16 | C14 | C12 | C11 | 37.2° | 171.3° |
C16 | C14 | C12 | H7 | 144.8° | 145.7° |
C16 | C14 | C12 | C13 | 144.6° | 8.5° |
C14 | C16 | H10 | H11 | 144.4° | 145.8° |
N4 | C1 | C | C2 | 177.9° | 179.6° |
N4 | C1 | C | C5 | 177.2° | 179.7° |
N4 | C1 | C2 | C3 | 177.3° | 179.7° |
N4 | C1 | C2 | H1 | 2.8° | 0.3° |
N4 | C1 | C | H24 | 2.8° | 0.4° |
C15 | C14 | C12 | C11 | 107.6° | 120.1° |
C15 | C14 | C12 | H7 | 144.8° | 145.7° |
C15 | C14 | C12 | C13 | 74.2° | 60.2° |
C14 | C15 | H8 | H9 | 144.4° | 145.7° |
N2 | C11 | C12 | H5 | 180.0° | 179.9° |
N2 | C11 | C12 | C14 | 177.5° | 180.0° |
N2 | C11 | C12 | C13 | 0.9° | 0.2° |
C11 | N2 | C10 | C9 | 177.7° | 180.0° |
C11 | N2 | C10 | N3 | 0.8° | 0.2° |
C12 | C11 | N2 | C10 | 0.1° | 0.0° |
C11 | C12 | C14 | C13 | 178.2° | 179.7° |
C11 | C12 | C13 | N3 | 0.9° | 0.3° |
C11 | C12 | C13 | H6 | 179.1° | 180.0° |
C11 | C12 | C14 | H7 | 107.6° | 25.6° |
C1 | C | C5 | H24 | 180.0° | 179.9° |
C | C1 | C2 | C3 | 0.7° | 0.1° |
C1 | C | C5 | C4 | 0.1° | 0.1° |
C | C1 | C2 | H1 | 179.2° | 180.0° |
C1 | C | C5 | H3 | 180.0° | 180.0° |
C | C1 | N4 | H23 | 112.1° | 40.4° |
C2 | C1 | C | C5 | 0.8° | 0.1° |
C1 | C2 | C3 | H1 | 180.0° | 180.0° |
C1 | C2 | C3 | C4 | 0.0° | 0.1° |
C1 | C2 | C3 | C8 | 179.6° | 180.0° |
C2 | C1 | N4 | H23 | 69.9° | 139.2° |
C2 | C1 | C | H24 | 179.2° | 180.0° |
N2 | C10 | C9 | C18 | 77.1° | 120.2° |
N2 | C10 | C9 | N3 | 178.8° | 179.8° |
N2 | C10 | C9 | N1 | 41.1° | 0.2° |
N2 | C10 | C9 | C17 | 163.0° | 119.7° |
N2 | C10 | N3 | C13 | 0.8° | 0.2° |
C10 | N2 | C11 | H5 | 179.9° | 179.9° |
C14 | C12 | C13 | N3 | 177.5° | 180.0° |
C14 | C12 | C11 | H5 | 2.5° | 0.1° |
C14 | C12 | C13 | H6 | 2.5° | 0.3° |
C12 | C14 | C15 | H8 | 140.1° | 0.0° |
C12 | C14 | C15 | H9 | 0.6° | 145.0° |
C12 | C14 | C16 | H10 | 0.6° | 145.1° |
C12 | C14 | C16 | H11 | 140.1° | 0.0° |
C | C5 | C4 | H3 | 180.0° | 179.9° |
C | C5 | C4 | C3 | 0.6° | 0.1° |
C | C5 | C4 | N | 178.5° | 179.9° |
C2 | C3 | C4 | C5 | 0.6° | 0.1° |
C2 | C3 | C4 | C8 | 179.7° | 179.9° |
C2 | C3 | C8 | N1 | 2.1° | 0.1° |
C2 | C3 | C4 | N | 178.5° | 180.0° |
C2 | C3 | C8 | C7 | 177.9° | 179.9° |
C12 | C13 | N3 | C10 | 0.1° | 0.1° |
C12 | C13 | N3 | H6 | 180.0° | 179.7° |
C13 | C12 | C11 | H5 | 179.2° | 179.7° |
C13 | C12 | C14 | H7 | 70.6° | 154.1° |
C18 | C9 | C10 | N1 | 118.2° | 120.0° |
C18 | C9 | C10 | C17 | 119.9° | 120.0° |
C18 | C9 | C10 | N3 | 104.2° | 60.0° |
C18 | C9 | N1 | C17 | 118.5° | 120.0° |
C18 | C9 | N1 | C8 | 169.4° | 59.2° |
C18 | C9 | N1 | H2 | 68.7° | 120.9° |
C18 | C9 | C17 | H12 | 180.0° | 68.6° |
C18 | C9 | C17 | H13 | 60.0° | 51.4° |
C18 | C9 | C17 | H14 | 60.0° | 171.4° |
C9 | C18 | H15 | H16 | 120.0° | 120.0° |
C9 | C18 | H15 | H17 | 120.0° | 120.0° |
C9 | C18 | H16 | H17 | 120.0° | 120.0° |
C5 | C4 | C3 | N | 179.2° | 180.0° |
C5 | C4 | C3 | C8 | 179.7° | 180.0° |
C5 | C4 | N | C19 | 0.6° | 0.0° |
C5 | C4 | N | C6 | 179.5° | 180.0° |
C4 | C5 | C | H24 | 179.9° | 180.0° |
C10 | C9 | N1 | C17 | 124.5° | 120.0° |
C10 | C9 | N1 | C8 | 52.5° | 179.2° |
C9 | C10 | N3 | C13 | 177.8° | 180.0° |
C10 | C9 | N1 | H2 | 174.3° | 0.9° |
C10 | C9 | C17 | H12 | 61.8° | 171.4° |
C10 | C9 | C17 | H13 | 58.1° | 68.6° |
C10 | C9 | C17 | H14 | 178.2° | 51.3° |
C10 | C9 | C18 | H15 | 180.0° | 51.8° |
C10 | C9 | C18 | H16 | 60.0° | 68.2° |
C10 | C9 | C18 | H17 | 60.0° | 171.8° |
N3 | C10 | C9 | N1 | 137.6° | 180.0° |
N3 | C10 | C9 | C17 | 15.7° | 60.1° |
C10 | N3 | C13 | H6 | 179.9° | 179.8° |
C4 | C3 | C8 | N1 | 178.2° | 180.0° |
C4 | C3 | C8 | C7 | 1.8° | 0.0° |
C3 | C4 | N | C19 | 179.7° | 180.0° |
C3 | C4 | N | C6 | 0.3° | 0.0° |
C4 | C3 | C2 | H1 | 179.9° | 180.0° |
C3 | C4 | C5 | H3 | 179.3° | 180.0° |
C3 | C8 | N1 | C9 | 167.5° | 178.5° |
C3 | C8 | N1 | C7 | 180.0° | 179.9° |
C8 | C3 | C4 | N | 1.2° | 0.0° |
C3 | C8 | C7 | C6 | 1.6° | 0.1° |
C8 | C3 | C2 | H1 | 0.4° | 0.0° |
C3 | C8 | N1 | H2 | 70.6° | 1.5° |
C3 | C8 | C7 | H4 | 178.4° | 180.0° |
C9 | N1 | C8 | H2 | 121.9° | 180.0° |
C9 | N1 | C8 | C7 | 12.5° | 1.5° |
N1 | C9 | C17 | H12 | 62.1° | 51.4° |
N1 | C9 | C17 | H13 | 178.0° | 171.4° |
N1 | C9 | C17 | H14 | 57.9° | 68.6° |
N1 | C9 | C18 | H15 | 59.7° | 68.2° |
N1 | C9 | C18 | H16 | 179.7° | 171.8° |
N1 | C9 | C18 | H17 | 60.2° | 51.8° |
C8 | N1 | C9 | C17 | 72.1° | 60.9° |
N1 | C8 | C7 | C6 | 178.4° | 180.0° |
N1 | C8 | C7 | H4 | 1.6° | 0.0° |
C17 | C9 | N1 | H2 | 49.8° | 119.1° |
C9 | C17 | H12 | H13 | 120.0° | 119.9° |
C9 | C17 | H12 | H14 | 120.0° | 120.0° |
C9 | C17 | H13 | H14 | 120.0° | 119.9° |
C17 | C9 | C18 | H15 | 58.0° | 171.8° |
C17 | C9 | C18 | H16 | 62.0° | 51.8° |
C17 | C9 | C18 | H17 | 177.9° | 68.2° |
C4 | N | C19 | C6 | 179.9° | 180.0° |
C4 | N | C6 | C7 | 0.1° | 0.0° |
C4 | N | C6 | O | 179.9° | 180.0° |
N | C4 | C5 | H3 | 1.5° | 0.0° |
C4 | N | C19 | H18 | 180.0° | 90.0° |
C4 | N | C19 | H19 | 60.0° | 150.1° |
C4 | N | C19 | H20 | 60.0° | 30.1° |
C8 | C7 | C6 | N | 0.8° | 0.1° |
C8 | C7 | C6 | H4 | 180.0° | 179.9° |
C8 | C7 | C6 | O | 179.2° | 180.0° |
C7 | C8 | N1 | H2 | 109.4° | 178.5° |
C19 | N | C6 | C7 | 180.0° | 180.0° |
C19 | N | C6 | O | 0.0° | 0.0° |
N | C19 | H18 | H19 | 120.0° | 119.9° |
N | C19 | H18 | H20 | 120.0° | 120.0° |
N | C19 | H19 | H20 | 120.0° | 120.0° |
N | C6 | C7 | O | 180.0° | 180.0° |
N | C6 | C7 | H4 | 179.2° | 180.0° |
C6 | N | C19 | H18 | 0.1° | 90.0° |
C6 | N | C19 | H19 | 120.0° | 30.0° |
C6 | N | C19 | H20 | 120.0° | 150.0° |
O | C6 | C7 | H4 | 0.8° | 0.0° |
H3 | C5 | C | H24 | 0.0° | 0.1° |
H7 | C14 | C15 | H8 | 4.6° | 145.0° |
H7 | C14 | C15 | H9 | 145.3° | 0.0° |
H7 | C14 | C16 | H10 | 145.3° | 0.1° |
H7 | C14 | C16 | H11 | 4.6° | 145.0° |
H8 | C15 | C16 | H10 | 140.8° | 145.0° |
H8 | C15 | C16 | H11 | 0.0° | 0.0° |
H9 | C15 | C16 | H10 | 0.0° | 0.0° |
H9 | C15 | C16 | H11 | 140.8° | 145.0° |
H12 | C17 | H13 | H14 | 120.0° | 120.1° |
H15 | C18 | H16 | H17 | 120.0° | 120.0° |
H18 | C19 | H19 | H20 | 120.0° | 120.0° |
H21 | C21 | C22 | H22 | 0.1° | 0.0° |