Y8H
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CL2 | C20 | sing | 1.74Å | 1.74Å | |
C20 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
C20 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
C21 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
C18 | CL1 | sing | 1.74Å | 1.74Å | |
C18 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
C16 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
C16 | N6 | sing | 1.40Å | 1.36Å | |
N6 | C15 | sing | 1.46Å | 1.44Å | |
C15 | C14 | sing | 1.51Å | 1.53Å | |
O1 | C14 | doub | 1.21Å | 1.23Å | |
C14 | N5 | sing | 1.35Å | 1.35Å | |
N5 | C12 | sing | 1.48Å | 1.47Å | |
N5 | C13 | sing | 1.45Å | 1.47Å | |
C12 | C11 | sing | 1.54Å | 1.52Å | |
C11 | C10 | sing | 1.51Å | 1.51Å | |
C6 | C5 | doub | 1.34Å | 1.36Å | Aromatic |
C6 | N3 | sing | 1.37Å | 1.38Å | Aromatic |
C5 | C2 | sing | 1.46Å | 1.43Å | Aromatic |
C13 | C8 | sing | 1.55Å | 1.52Å | |
C10 | C9 | sing | 1.53Å | 1.51Å | |
N3 | C3 | sing | 1.37Å | 1.36Å | Aromatic |
C8 | C9 | sing | 1.47Å | 1.53Å | |
C8 | N4 | sing | 1.47Å | 1.48Å | |
C2 | C3 | doub | 1.41Å | 1.42Å | Aromatic |
C2 | C1 | sing | 1.40Å | 1.42Å | Aromatic |
C3 | N1 | sing | 1.33Å | 1.34Å | Aromatic |
N4 | C1 | sing | 1.38Å | 1.35Å | |
N4 | C7 | sing | 1.47Å | 1.45Å | |
C1 | N2 | doub | 1.33Å | 1.35Å | Aromatic |
N1 | C4 | doub | 1.32Å | 1.33Å | Aromatic |
N2 | C4 | sing | 1.32Å | 1.34Å | Aromatic |
N3 | H1 | sing | 0.97Å | 1.00Å | |
C4 | H2 | sing | 1.08Å | 1.08Å | |
C5 | H3 | sing | 1.08Å | 1.08Å | |
C6 | H4 | sing | 1.08Å | 1.08Å | |
C7 | H5 | sing | 1.09Å | 1.10Å | |
C7 | H6 | sing | 1.09Å | 1.10Å | |
C7 | H7 | sing | 1.09Å | 1.10Å | |
C8 | H8 | sing | 1.09Å | 1.10Å | |
C10 | H9 | sing | 1.09Å | 1.10Å | |
C10 | H10 | sing | 1.09Å | 1.10Å | |
C13 | H11 | sing | 1.09Å | 1.10Å | |
C13 | H12 | sing | 1.09Å | 1.10Å | |
C15 | H13 | sing | 1.09Å | 1.10Å | |
C15 | H14 | sing | 1.09Å | 1.10Å | |
C17 | H15 | sing | 1.08Å | 1.08Å | |
C21 | H16 | sing | 1.08Å | 1.08Å | |
C11 | H17 | sing | 1.09Å | 1.10Å | |
C11 | H18 | sing | 1.09Å | 1.10Å | |
C12 | H19 | sing | 1.09Å | 1.10Å | |
C12 | H20 | sing | 1.09Å | 1.10Å | |
C19 | H21 | sing | 1.08Å | 1.08Å | |
C9 | H22 | sing | 1.09Å | 1.10Å | |
C9 | H23 | sing | 1.09Å | 1.10Å | |
N6 | H24 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CL2 | C20 | C19 | 118.6° | 120.0° |
CL2 | C20 | C21 | 118.7° | 120.0° |
C19 | C20 | C21 | 122.7° | 120.1° |
C20 | C19 | C18 | 117.3° | 120.1° |
C20 | C19 | H21 | 121.4° | 119.9° |
C20 | C21 | C16 | 118.5° | 120.0° |
C20 | C21 | H16 | 120.8° | 120.0° |
C19 | C18 | CL1 | 118.3° | 120.0° |
C19 | C18 | C17 | 122.5° | 120.0° |
C18 | C19 | H21 | 121.3° | 119.9° |
C21 | C16 | C17 | 120.7° | 119.9° |
C21 | C16 | N6 | 118.9° | 120.1° |
C16 | C21 | H16 | 120.7° | 120.0° |
CL1 | C18 | C17 | 119.2° | 120.0° |
C18 | C17 | C16 | 118.3° | 119.9° |
C18 | C17 | H15 | 120.8° | 120.0° |
C17 | C16 | N6 | 120.4° | 120.0° |
C16 | C17 | H15 | 120.9° | 120.0° |
C16 | N6 | C15 | 123.4° | 120.0° |
C16 | N6 | H24 | 105.9° | 120.0° |
N6 | C15 | C14 | 113.3° | 109.5° |
N6 | C15 | H13 | 108.5° | 109.4° |
N6 | C15 | H14 | 108.5° | 109.5° |
C15 | N6 | H24 | 105.9° | 120.0° |
C15 | C14 | O1 | 120.0° | 120.0° |
C15 | C14 | N5 | 117.2° | 119.9° |
C14 | C15 | H13 | 108.5° | 109.5° |
C14 | C15 | H14 | 108.5° | 109.5° |
O1 | C14 | N5 | 122.7° | 120.1° |
C14 | N5 | C12 | 122.8° | 118.7° |
C14 | N5 | C13 | 121.1° | 118.6° |
C12 | N5 | C13 | 116.1° | 122.7° |
N5 | C12 | C11 | 111.9° | 112.1° |
N5 | C12 | H19 | 108.9° | 109.0° |
N5 | C12 | H20 | 108.8° | 108.8° |
N5 | C13 | C8 | 109.7° | 109.6° |
N5 | C13 | H11 | 109.4° | 109.5° |
N5 | C13 | H12 | 109.4° | 109.4° |
C12 | C11 | C10 | 112.4° | 110.2° |
C12 | C11 | H17 | 108.7° | 109.4° |
C12 | C11 | H18 | 108.7° | 109.3° |
C11 | C12 | H19 | 108.9° | 109.0° |
C11 | C12 | H20 | 108.9° | 109.0° |
C11 | C10 | C9 | 114.0° | 109.4° |
C11 | C10 | H9 | 108.4° | 109.5° |
C11 | C10 | H10 | 108.3° | 109.5° |
C10 | C11 | H17 | 108.7° | 109.3° |
C10 | C11 | H18 | 108.7° | 109.3° |
C5 | C6 | N3 | 110.1° | 109.8° |
C6 | C5 | C2 | 107.1° | 106.8° |
C6 | C5 | H3 | 126.5° | 126.6° |
C5 | C6 | H4 | 125.0° | 125.1° |
C6 | N3 | C3 | 108.3° | 110.0° |
C6 | N3 | H1 | 125.9° | 125.0° |
N3 | C6 | H4 | 125.0° | 125.1° |
C5 | C2 | C3 | 105.9° | 106.2° |
C5 | C2 | C1 | 137.8° | 135.1° |
C2 | C5 | H3 | 126.5° | 126.5° |
C13 | C8 | C9 | 110.9° | 110.3° |
C13 | C8 | N4 | 109.7° | 109.3° |
C13 | C8 | H8 | 108.6° | 109.2° |
C8 | C13 | H11 | 109.4° | 109.5° |
C8 | C13 | H12 | 109.4° | 109.5° |
C10 | C9 | C8 | 116.5° | 114.3° |
C9 | C10 | H9 | 108.3° | 109.5° |
C9 | C10 | H10 | 108.3° | 109.5° |
C10 | C9 | H22 | 107.7° | 108.5° |
C10 | C9 | H23 | 107.7° | 108.5° |
N3 | C3 | C2 | 108.6° | 107.1° |
N3 | C3 | N1 | 126.3° | 134.3° |
C3 | N3 | H1 | 125.8° | 125.0° |
C9 | C8 | N4 | 110.1° | 109.3° |
C9 | C8 | H8 | 108.4° | 109.3° |
C8 | C9 | H22 | 107.7° | 108.5° |
C8 | C9 | H23 | 107.7° | 108.6° |
C8 | N4 | C1 | 123.3° | 111.0° |
C8 | N4 | C7 | 114.9° | 111.0° |
N4 | C8 | H8 | 109.1° | 109.3° |
C3 | C2 | C1 | 116.3° | 118.6° |
C2 | C3 | N1 | 125.0° | 118.6° |
C2 | C1 | N4 | 126.1° | 120.8° |
C2 | C1 | N2 | 118.5° | 118.3° |
C3 | N1 | C4 | 112.7° | 120.7° |
C1 | N4 | C7 | 121.7° | 111.0° |
N4 | C1 | N2 | 115.4° | 120.8° |
N4 | C7 | H5 | 109.5° | 109.4° |
N4 | C7 | H6 | 109.5° | 109.5° |
N4 | C7 | H7 | 109.5° | 109.5° |
C1 | N2 | C4 | 118.7° | 121.0° |
N1 | C4 | N2 | 128.8° | 122.7° |
N1 | C4 | H2 | 115.6° | 118.6° |
N2 | C4 | H2 | 115.6° | 118.7° |
H5 | C7 | H6 | 109.4° | 109.5° |
H5 | C7 | H7 | 109.4° | 109.5° |
H6 | C7 | H7 | 109.5° | 109.5° |
H9 | C10 | H10 | 109.5° | 109.5° |
H11 | C13 | H12 | 109.5° | 109.4° |
H13 | C15 | H14 | 109.5° | 109.5° |
H17 | C11 | H18 | 109.5° | 109.3° |
H19 | C12 | H20 | 109.5° | 108.9° |
H22 | C9 | H23 | 109.4° | 108.3° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CL2 | C20 | C19 | C21 | 179.0° | 179.7° |
CL2 | C20 | C19 | C18 | 179.9° | 180.0° |
CL2 | C20 | C21 | C16 | 179.6° | 180.0° |
CL2 | C20 | C21 | H16 | 0.4° | 0.2° |
CL2 | C20 | C19 | H21 | 0.1° | 0.3° |
C20 | C19 | C18 | H21 | 180.0° | 179.7° |
C19 | C20 | C21 | C16 | 0.6° | 0.3° |
C20 | C19 | C18 | CL1 | 179.9° | 180.0° |
C20 | C19 | C18 | C17 | 0.7° | 0.0° |
C19 | C20 | C21 | H16 | 179.4° | 179.9° |
C21 | C20 | C19 | C18 | 1.1° | 0.3° |
C20 | C21 | C16 | H16 | 180.0° | 179.8° |
C20 | C21 | C16 | C17 | 0.4° | 0.0° |
C20 | C21 | C16 | N6 | 179.2° | 180.0° |
C21 | C20 | C19 | H21 | 178.9° | 180.0° |
C19 | C18 | CL1 | C17 | 179.4° | 180.0° |
C19 | C18 | C17 | C16 | 0.3° | 0.3° |
C19 | C18 | C17 | H15 | 179.7° | 179.9° |
C21 | C16 | C17 | C18 | 0.8° | 0.3° |
C21 | C16 | C17 | N6 | 178.8° | 180.0° |
C21 | C16 | N6 | C15 | 174.0° | 180.0° |
C21 | C16 | C17 | H15 | 179.2° | 179.9° |
C21 | C16 | N6 | H24 | 64.1° | 0.0° |
CL1 | C18 | C17 | C16 | 179.1° | 179.7° |
CL1 | C18 | C17 | H15 | 0.9° | 0.0° |
CL1 | C18 | C19 | H21 | 0.1° | 0.3° |
C18 | C17 | C16 | H15 | 180.0° | 179.7° |
C18 | C17 | C16 | N6 | 179.6° | 179.7° |
C17 | C18 | C19 | H21 | 179.3° | 179.7° |
C17 | C16 | N6 | C15 | 4.8° | 0.0° |
C17 | C16 | C21 | H16 | 179.6° | 179.8° |
C17 | C16 | N6 | H24 | 117.2° | 180.0° |
C16 | N6 | C15 | H24 | 121.9° | 180.0° |
C16 | N6 | C15 | C14 | 81.2° | 180.0° |
C16 | N6 | C15 | H13 | 158.2° | 60.0° |
C16 | N6 | C15 | H14 | 39.3° | 60.0° |
N6 | C16 | C17 | H15 | 0.4° | 0.1° |
N6 | C16 | C21 | H16 | 0.8° | 0.2° |
N6 | C15 | C14 | H13 | 120.6° | 119.9° |
N6 | C15 | C14 | H14 | 120.6° | 120.0° |
N6 | C15 | C14 | O1 | 7.4° | 0.0° |
N6 | C15 | C14 | N5 | 173.1° | 180.0° |
N6 | C15 | H13 | H14 | 118.2° | 120.0° |
C15 | C14 | O1 | N5 | 179.4° | 180.0° |
C15 | C14 | N5 | C12 | 9.7° | 0.0° |
C15 | C14 | N5 | C13 | 171.0° | 180.0° |
C14 | C15 | H13 | H14 | 118.3° | 120.0° |
C14 | C15 | N6 | H24 | 40.7° | 0.0° |
O1 | C14 | N5 | C12 | 169.7° | 180.0° |
O1 | C14 | N5 | C13 | 9.5° | 0.0° |
O1 | C14 | C15 | H13 | 113.1° | 120.0° |
O1 | C14 | C15 | H14 | 128.0° | 120.0° |
C14 | N5 | C12 | C13 | 179.3° | 179.9° |
C14 | N5 | C12 | C11 | 82.6° | 137.8° |
C14 | N5 | C13 | C8 | 93.8° | 89.3° |
C14 | N5 | C13 | H11 | 146.2° | 30.8° |
C14 | N5 | C13 | H12 | 26.2° | 150.7° |
N5 | C14 | C15 | H13 | 66.3° | 60.0° |
N5 | C14 | C15 | H14 | 52.6° | 60.0° |
C14 | N5 | C12 | H19 | 37.8° | 101.4° |
C14 | N5 | C12 | H20 | 157.0° | 17.2° |
N5 | C12 | C11 | H19 | 120.4° | 120.8° |
N5 | C12 | C11 | H20 | 120.3° | 120.5° |
N5 | C12 | C11 | C10 | 28.9° | 40.5° |
C12 | N5 | C13 | C8 | 85.5° | 90.8° |
C12 | N5 | C13 | H11 | 34.5° | 149.2° |
C12 | N5 | C13 | H12 | 154.5° | 29.2° |
N5 | C12 | C11 | H17 | 91.6° | 79.7° |
N5 | C12 | C11 | H18 | 149.3° | 160.6° |
N5 | C12 | H19 | H20 | 118.9° | 118.6° |
C13 | N5 | C12 | C11 | 96.7° | 42.2° |
N5 | C13 | C8 | H11 | 120.0° | 120.1° |
N5 | C13 | C8 | H12 | 120.1° | 120.0° |
N5 | C13 | C8 | C9 | 51.9° | 71.3° |
N5 | C13 | C8 | N4 | 173.8° | 168.5° |
N5 | C13 | C8 | H8 | 67.1° | 48.9° |
N5 | C13 | H11 | H12 | 119.9° | 119.9° |
C13 | N5 | C12 | H19 | 142.9° | 78.5° |
C13 | N5 | C12 | H20 | 23.7° | 162.8° |
C12 | C11 | C10 | H17 | 120.4° | 120.2° |
C12 | C11 | C10 | H18 | 120.4° | 120.1° |
C12 | C11 | C10 | C9 | 46.9° | 91.9° |
C12 | C11 | C10 | H9 | 73.7° | 28.1° |
C12 | C11 | C10 | H10 | 167.6° | 148.1° |
C12 | C11 | H17 | H18 | 118.6° | 119.6° |
C11 | C12 | H19 | H20 | 118.9° | 118.8° |
C11 | C10 | C9 | H9 | 120.7° | 119.9° |
C11 | C10 | C9 | H10 | 120.7° | 120.0° |
C11 | C10 | C9 | C8 | 92.6° | 85.0° |
C11 | C10 | H9 | H10 | 118.0° | 120.0° |
C10 | C11 | H17 | H18 | 118.7° | 119.7° |
C10 | C11 | C12 | H19 | 149.3° | 161.2° |
C10 | C11 | C12 | H20 | 91.5° | 80.0° |
C11 | C10 | C9 | H22 | 146.3° | 36.3° |
C11 | C10 | C9 | H23 | 28.4° | 153.8° |
C5 | C6 | N3 | H4 | 180.0° | 180.0° |
C6 | C5 | C2 | H3 | 180.0° | 179.9° |
C5 | C6 | N3 | C3 | 0.2° | 0.0° |
C6 | C5 | C2 | C3 | 0.2° | 0.0° |
C6 | C5 | C2 | C1 | 178.9° | 179.9° |
C5 | C6 | N3 | H1 | 179.8° | 179.9° |
N3 | C6 | C5 | C2 | 0.0° | 0.0° |
C6 | N3 | C3 | H1 | 180.0° | 180.0° |
C6 | N3 | C3 | C2 | 0.3° | 0.0° |
C6 | N3 | C3 | N1 | 178.6° | 179.9° |
N3 | C6 | C5 | H3 | 180.0° | 180.0° |
C5 | C2 | C3 | N3 | 0.3° | 0.0° |
C5 | C2 | C3 | C1 | 179.0° | 179.9° |
C5 | C2 | C3 | N1 | 178.6° | 179.9° |
C5 | C2 | C1 | N4 | 3.6° | 0.2° |
C5 | C2 | C1 | N2 | 178.8° | 179.9° |
C2 | C5 | C6 | H4 | 180.0° | 180.0° |
C13 | C8 | C9 | C10 | 69.0° | 62.8° |
C13 | C8 | C9 | N4 | 121.6° | 120.3° |
C13 | C8 | C9 | H8 | 119.1° | 120.2° |
C13 | C8 | N4 | H8 | 118.8° | 119.5° |
C13 | C8 | N4 | C1 | 104.3° | 166.6° |
C13 | C8 | N4 | C7 | 79.5° | 69.5° |
C8 | C13 | H11 | H12 | 119.9° | 119.9° |
C13 | C8 | C9 | H22 | 170.0° | 58.4° |
C13 | C8 | C9 | H23 | 52.1° | 176.0° |
C10 | C9 | C8 | H22 | 121.0° | 121.2° |
C10 | C9 | C8 | H23 | 121.0° | 121.2° |
C10 | C9 | C8 | N4 | 169.4° | 176.9° |
C10 | C9 | C8 | H8 | 50.2° | 57.3° |
C9 | C10 | H9 | H10 | 117.9° | 120.1° |
C9 | C10 | C11 | H17 | 167.3° | 28.3° |
C9 | C10 | C11 | H18 | 73.5° | 148.0° |
C10 | C9 | H22 | H23 | 116.8° | 117.6° |
N3 | C3 | C2 | N1 | 178.9° | 179.9° |
N3 | C3 | C2 | C1 | 179.3° | 179.9° |
N3 | C3 | N1 | C4 | 179.5° | 180.0° |
C3 | N3 | C6 | H4 | 179.8° | 180.0° |
C9 | C8 | N4 | H8 | 118.8° | 119.6° |
C9 | C8 | N4 | C1 | 133.3° | 72.5° |
C9 | C8 | N4 | C7 | 42.8° | 51.4° |
C8 | C9 | C10 | H9 | 28.0° | 35.0° |
C8 | C9 | C10 | H10 | 146.7° | 155.0° |
C9 | C8 | C13 | H11 | 68.1° | 168.6° |
C9 | C8 | C13 | H12 | 172.0° | 48.7° |
C8 | C9 | H22 | H23 | 116.8° | 117.7° |
C8 | N4 | C1 | C2 | 13.2° | 172.4° |
C8 | N4 | C1 | C7 | 175.9° | 123.9° |
C8 | N4 | C1 | N2 | 164.4° | 7.4° |
C8 | N4 | C7 | H5 | 180.0° | 60.0° |
C8 | N4 | C7 | H6 | 60.0° | 180.0° |
C8 | N4 | C7 | H7 | 60.0° | 60.0° |
N4 | C8 | C13 | H11 | 53.7° | 48.4° |
N4 | C8 | C13 | H12 | 66.2° | 71.6° |
N4 | C8 | C9 | H22 | 48.4° | 61.9° |
N4 | C8 | C9 | H23 | 69.6° | 55.7° |
C3 | C2 | C1 | N4 | 177.8° | 180.0° |
C3 | C2 | C1 | N2 | 0.2° | 0.1° |
C2 | C3 | N1 | C4 | 0.7° | 0.0° |
C2 | C3 | N3 | H1 | 179.7° | 180.0° |
C3 | C2 | C5 | H3 | 179.8° | 180.0° |
C1 | C2 | C3 | N1 | 0.4° | 0.0° |
C2 | C1 | N4 | N2 | 177.6° | 179.9° |
C2 | C1 | N4 | C7 | 170.8° | 63.6° |
C2 | C1 | N2 | C4 | 0.5° | 0.0° |
C1 | C2 | C5 | H3 | 1.1° | 0.2° |
C3 | N1 | C4 | N2 | 0.5° | 0.1° |
N1 | C3 | N3 | H1 | 1.4° | 0.0° |
C3 | N1 | C4 | H2 | 179.5° | 180.0° |
N4 | C1 | N2 | C4 | 178.3° | 179.9° |
C1 | N4 | C7 | H5 | 3.7° | 176.1° |
C1 | N4 | C7 | H6 | 116.2° | 56.1° |
C1 | N4 | C7 | H7 | 123.8° | 64.0° |
C1 | N4 | C8 | H8 | 14.5° | 47.1° |
C7 | N4 | C1 | N2 | 11.5° | 116.5° |
N4 | C7 | H5 | H6 | 120.0° | 120.0° |
N4 | C7 | H5 | H7 | 120.0° | 120.0° |
N4 | C7 | H6 | H7 | 120.0° | 120.0° |
C7 | N4 | C8 | H8 | 161.7° | 171.0° |
C1 | N2 | C4 | N1 | 0.1° | 0.0° |
C1 | N2 | C4 | H2 | 179.9° | 179.9° |
N1 | C4 | N2 | H2 | 180.0° | 179.9° |
H1 | N3 | C6 | H4 | 0.2° | 0.0° |
H3 | C5 | C6 | H4 | 0.0° | 0.1° |
H5 | C7 | H6 | H7 | 119.9° | 120.0° |
H8 | C8 | C13 | H11 | 172.9° | 71.1° |
H8 | C8 | C13 | H12 | 53.0° | 168.9° |
H8 | C8 | C9 | H22 | 70.9° | 178.6° |
H8 | C8 | C9 | H23 | 171.2° | 63.9° |
H9 | C10 | C11 | H17 | 46.7° | 148.3° |
H9 | C10 | C11 | H18 | 165.9° | 92.0° |
H9 | C10 | C9 | H22 | 93.0° | 156.2° |
H9 | C10 | C9 | H23 | 149.1° | 86.3° |
H10 | C10 | C11 | H17 | 72.0° | 91.7° |
H10 | C10 | C11 | H18 | 47.2° | 28.0° |
H10 | C10 | C9 | H22 | 25.7° | 83.7° |
H10 | C10 | C9 | H23 | 92.3° | 33.7° |
H13 | C15 | N6 | H24 | 79.9° | 120.0° |
H14 | C15 | N6 | H24 | 161.3° | 120.0° |
H17 | C11 | C12 | H19 | 28.8° | 41.1° |
H17 | C11 | C12 | H20 | 148.1° | 159.8° |
H18 | C11 | C12 | H19 | 90.3° | 78.6° |
H18 | C11 | C12 | H20 | 29.0° | 40.1° |