Q8W
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C19 | C18 | sing | 1.53Å | 1.51Å | |
C19 | N4 | sing | 1.47Å | 1.48Å | |
C18 | O1 | sing | 1.43Å | 1.43Å | |
O | C12 | sing | 1.36Å | 1.43Å | |
O | C10 | sing | 1.36Å | 1.37Å | |
C12 | C13 | doub | 1.32Å | 1.49Å | |
O1 | C17 | sing | 1.43Å | 1.43Å | |
C9 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
C15 | N4 | sing | 1.47Å | 1.47Å | |
C15 | C14 | sing | 1.53Å | 1.51Å | |
N4 | C16 | sing | 1.47Å | 1.47Å | |
C10 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
C8 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
C13 | N3 | sing | 1.42Å | 1.46Å | |
C16 | C17 | sing | 1.53Å | 1.51Å | |
N3 | C14 | sing | 1.46Å | 1.47Å | |
N3 | C20 | sing | 1.49Å | 1.48Å | |
C11 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
C7 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
C6 | C5 | sing | 1.48Å | 1.49Å | |
C20 | C21 | sing | 1.53Å | 1.52Å | |
C5 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
C5 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
C21 | N5 | sing | 1.49Å | 1.45Å | |
N | C2 | sing | 1.34Å | 1.35Å | |
N | C | doub | 1.32Å | 1.34Å | |
C2 | N1 | sing | 1.37Å | 1.38Å | Aromatic |
C4 | N2 | doub | 1.31Å | 1.40Å | Aromatic |
N5 | C | sing | 1.41Å | 1.37Å | |
C | C1 | sing | 1.41Å | 1.38Å | |
N1 | N2 | sing | 1.40Å | 1.36Å | Aromatic |
N1 | C3 | sing | 1.37Å | 1.38Å | |
C1 | C3 | doub | 1.35Å | 1.36Å | |
C4 | H1 | sing | 1.08Å | 1.08Å | |
C7 | H2 | sing | 1.08Å | 1.08Å | |
C8 | H3 | sing | 1.08Å | 1.08Å | |
C9 | H4 | sing | 1.08Å | 1.08Å | |
C11 | H5 | sing | 1.08Å | 1.08Å | |
C12 | H6 | sing | 1.08Å | 1.08Å | |
C13 | H7 | sing | 1.08Å | 1.08Å | |
C14 | H8 | sing | 1.09Å | 1.10Å | |
C14 | H9 | sing | 1.09Å | 1.10Å | |
C15 | H10 | sing | 1.09Å | 1.10Å | |
C15 | H11 | sing | 1.09Å | 1.10Å | |
N5 | H13 | sing | 0.97Å | 1.00Å | |
C21 | H14 | sing | 1.09Å | 1.10Å | |
C21 | H15 | sing | 1.09Å | 1.10Å | |
C20 | H16 | sing | 1.09Å | 1.10Å | |
C20 | H17 | sing | 1.09Å | 1.10Å | |
C19 | H18 | sing | 1.09Å | 1.10Å | |
C19 | H19 | sing | 1.09Å | 1.10Å | |
C18 | H20 | sing | 1.09Å | 1.10Å | |
C18 | H21 | sing | 1.09Å | 1.10Å | |
C17 | H22 | sing | 1.09Å | 1.10Å | |
C17 | H23 | sing | 1.09Å | 1.10Å | |
C16 | H24 | sing | 1.09Å | 1.10Å | |
C16 | H25 | sing | 1.09Å | 1.10Å | |
C3 | H26 | sing | 1.08Å | 1.08Å | |
C1 | H27 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C18 | C19 | N4 | 110.1° | 109.3° |
C19 | C18 | O1 | 111.3° | 109.3° |
C18 | C19 | H18 | 109.3° | 109.5° |
C18 | C19 | H19 | 109.3° | 109.5° |
C19 | C18 | H20 | 109.0° | 109.5° |
C19 | C18 | H21 | 109.0° | 109.5° |
C19 | N4 | C15 | 111.1° | 111.0° |
C19 | N4 | C16 | 110.2° | 110.8° |
N4 | C19 | H18 | 109.3° | 109.5° |
N4 | C19 | H19 | 109.3° | 109.5° |
C18 | O1 | C17 | 111.7° | 113.7° |
O1 | C18 | H20 | 109.0° | 109.5° |
O1 | C18 | H21 | 109.0° | 109.6° |
C12 | O | C10 | 125.3° | 117.6° |
O | C12 | C13 | 118.8° | 120.1° |
O | C12 | H6 | 120.6° | 119.8° |
O | C10 | C9 | 113.5° | 120.0° |
O | C10 | C11 | 125.5° | 120.0° |
C12 | C13 | N3 | 115.1° | 119.2° |
C13 | C12 | H6 | 120.6° | 120.1° |
C12 | C13 | H7 | 122.4° | 121.5° |
O1 | C17 | C16 | 111.3° | 109.3° |
O1 | C17 | H22 | 109.0° | 109.5° |
O1 | C17 | H23 | 109.0° | 109.5° |
C10 | C9 | C8 | 119.0° | 120.3° |
C9 | C10 | C11 | 120.9° | 120.0° |
C10 | C9 | H4 | 120.5° | 119.8° |
C9 | C8 | C7 | 120.5° | 120.1° |
C9 | C8 | H3 | 119.7° | 119.9° |
C8 | C9 | H4 | 120.5° | 119.9° |
N4 | C15 | C14 | 114.4° | 109.5° |
C15 | N4 | C16 | 111.9° | 111.0° |
N4 | C15 | H10 | 108.2° | 109.5° |
N4 | C15 | H11 | 108.2° | 109.5° |
C15 | C14 | N3 | 112.3° | 109.5° |
C15 | C14 | H8 | 108.8° | 109.5° |
C15 | C14 | H9 | 108.8° | 109.5° |
C14 | C15 | H10 | 108.2° | 109.4° |
C14 | C15 | H11 | 108.3° | 109.4° |
N4 | C16 | C17 | 109.8° | 109.2° |
N4 | C16 | H24 | 109.4° | 109.5° |
N4 | C16 | H25 | 109.4° | 109.5° |
C10 | C11 | C6 | 120.0° | 119.7° |
C10 | C11 | H5 | 120.0° | 120.1° |
C8 | C7 | C6 | 120.5° | 120.1° |
C8 | C7 | H2 | 119.8° | 119.9° |
C7 | C8 | H3 | 119.8° | 120.0° |
C13 | N3 | C14 | 111.3° | 122.6° |
C13 | N3 | C20 | 114.3° | 114.7° |
N3 | C13 | H7 | 122.5° | 119.3° |
C16 | C17 | H22 | 109.0° | 109.5° |
C16 | C17 | H23 | 109.0° | 109.5° |
C17 | C16 | H24 | 109.4° | 109.5° |
C17 | C16 | H25 | 109.4° | 109.5° |
C14 | N3 | C20 | 111.5° | 122.6° |
N3 | C14 | H8 | 108.7° | 109.5° |
N3 | C14 | H9 | 108.7° | 109.5° |
N3 | C20 | C21 | 113.2° | 107.9° |
N3 | C20 | H16 | 108.5° | 109.8° |
N3 | C20 | H17 | 108.5° | 109.8° |
C11 | C6 | C7 | 118.9° | 119.8° |
C11 | C6 | C5 | 119.9° | 120.0° |
C6 | C11 | H5 | 120.0° | 120.2° |
C7 | C6 | C5 | 121.1° | 120.2° |
C6 | C7 | H2 | 119.7° | 119.9° |
C6 | C5 | C2 | 127.2° | 126.3° |
C6 | C5 | C4 | 128.7° | 126.5° |
C20 | C21 | N5 | 112.9° | 108.8° |
C20 | C21 | H14 | 108.6° | 109.6° |
C20 | C21 | H15 | 108.6° | 109.7° |
C21 | C20 | H16 | 108.5° | 109.8° |
C21 | C20 | H17 | 108.6° | 109.8° |
C2 | C5 | C4 | 104.1° | 107.2° |
C5 | C2 | N | 130.9° | 132.7° |
C5 | C2 | N1 | 106.3° | 106.8° |
C5 | C4 | N2 | 113.7° | 108.8° |
C5 | C4 | H1 | 123.1° | 125.6° |
C21 | N5 | C | 123.2° | 113.4° |
C21 | N5 | H13 | 105.9° | 123.3° |
N5 | C21 | H14 | 108.6° | 109.6° |
N5 | C21 | H15 | 108.6° | 109.6° |
C2 | N | C | 116.8° | 120.6° |
N | C2 | N1 | 122.4° | 120.5° |
N | C | N5 | 117.9° | 119.7° |
N | C | C1 | 122.9° | 120.5° |
C2 | N1 | N2 | 115.3° | 107.8° |
C2 | N1 | C3 | 120.6° | 119.9° |
C4 | N2 | N1 | 100.5° | 109.3° |
N2 | C4 | H1 | 123.1° | 125.6° |
N5 | C | C1 | 119.1° | 119.8° |
C | N5 | H13 | 106.0° | 123.3° |
C | C1 | C3 | 120.5° | 119.1° |
C | C1 | H27 | 119.8° | 120.5° |
N2 | N1 | C3 | 123.9° | 132.3° |
N1 | C3 | C1 | 116.7° | 119.3° |
N1 | C3 | H26 | 121.6° | 120.4° |
C1 | C3 | H26 | 121.6° | 120.4° |
C3 | C1 | H27 | 119.7° | 120.4° |
H8 | C14 | H9 | 109.5° | 109.4° |
H10 | C15 | H11 | 109.5° | 109.5° |
H14 | C21 | H15 | 109.5° | 109.6° |
H16 | C20 | H17 | 109.4° | 109.8° |
H18 | C19 | H19 | 109.5° | 109.6° |
H20 | C18 | H21 | 109.5° | 109.5° |
H22 | C17 | H23 | 109.5° | 109.5° |
H24 | C16 | H25 | 109.4° | 109.6° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C18 | C19 | N4 | H18 | 120.1° | 120.0° |
C18 | C19 | N4 | H19 | 120.1° | 119.9° |
C19 | C18 | O1 | H20 | 120.2° | 119.9° |
C19 | C18 | O1 | H21 | 120.3° | 120.0° |
C19 | C18 | O1 | C17 | 56.9° | 58.6° |
C18 | C19 | N4 | C15 | 178.8° | 177.6° |
C18 | C19 | N4 | C16 | 56.7° | 58.6° |
C18 | C19 | H18 | H19 | 119.7° | 120.1° |
C19 | C18 | H20 | H21 | 119.2° | 120.0° |
N4 | C19 | C18 | O1 | 56.3° | 56.8° |
C19 | N4 | C15 | C16 | 123.6° | 123.7° |
C19 | N4 | C15 | C14 | 170.1° | 66.4° |
C19 | N4 | C16 | C17 | 56.7° | 58.6° |
C19 | N4 | C15 | H10 | 69.2° | 53.6° |
C19 | N4 | C15 | H11 | 49.4° | 173.7° |
N4 | C19 | H18 | H19 | 119.7° | 120.1° |
N4 | C19 | C18 | H20 | 63.9° | 63.1° |
N4 | C19 | C18 | H21 | 176.6° | 176.8° |
C19 | N4 | C16 | H24 | 63.3° | 61.3° |
C19 | N4 | C16 | H25 | 176.8° | 178.5° |
C18 | O1 | C17 | C16 | 57.1° | 58.7° |
O1 | C18 | C19 | H18 | 63.8° | 176.8° |
O1 | C18 | C19 | H19 | 176.4° | 63.0° |
O1 | C18 | H20 | H21 | 119.2° | 120.2° |
C18 | O1 | C17 | H22 | 63.1° | 61.3° |
C18 | O1 | C17 | H23 | 177.4° | 178.6° |
O | C12 | C13 | H6 | 180.0° | 178.7° |
C12 | O | C10 | C9 | 176.6° | 139.5° |
C12 | O | C10 | C11 | 8.1° | 40.9° |
O | C12 | C13 | N3 | 163.3° | 178.1° |
O | C12 | C13 | H7 | 16.7° | 2.4° |
C10 | O | C12 | C13 | 50.7° | 83.7° |
O | C10 | C9 | C11 | 175.5° | 179.6° |
O | C10 | C9 | C8 | 174.1° | 179.3° |
O | C10 | C11 | C6 | 176.8° | 179.2° |
O | C10 | C9 | H4 | 5.9° | 0.6° |
O | C10 | C11 | H5 | 3.2° | 0.9° |
C10 | O | C12 | H6 | 129.3° | 94.9° |
C12 | C13 | N3 | H7 | 180.0° | 179.5° |
C12 | C13 | N3 | C14 | 120.8° | 23.3° |
C12 | C13 | N3 | C20 | 111.7° | 156.7° |
O1 | C17 | C16 | N4 | 57.0° | 56.8° |
O1 | C17 | C16 | H22 | 120.3° | 119.9° |
O1 | C17 | C16 | H23 | 120.3° | 120.0° |
C17 | O1 | C18 | H20 | 63.4° | 61.3° |
C17 | O1 | C18 | H21 | 177.1° | 178.6° |
O1 | C17 | H22 | H23 | 119.2° | 120.1° |
O1 | C17 | C16 | H24 | 63.1° | 63.0° |
O1 | C17 | C16 | H25 | 177.0° | 176.8° |
C10 | C9 | C8 | H4 | 180.0° | 179.9° |
C10 | C9 | C8 | C7 | 1.8° | 0.1° |
C9 | C10 | C11 | C6 | 1.8° | 0.5° |
C10 | C9 | C8 | H3 | 178.2° | 179.9° |
C9 | C10 | C11 | H5 | 178.2° | 179.5° |
C8 | C9 | C10 | C11 | 1.4° | 0.3° |
C9 | C8 | C7 | H3 | 180.0° | 180.0° |
C9 | C8 | C7 | C6 | 1.1° | 0.4° |
C9 | C8 | C7 | H2 | 179.0° | 179.6° |
N4 | C15 | C14 | H10 | 120.7° | 120.0° |
N4 | C15 | C14 | H11 | 120.7° | 120.0° |
C15 | N4 | C16 | C17 | 179.1° | 177.6° |
N4 | C15 | C14 | N3 | 161.3° | 180.0° |
N4 | C15 | C14 | H8 | 40.9° | 60.0° |
N4 | C15 | C14 | H9 | 78.3° | 60.0° |
N4 | C15 | H10 | H11 | 117.8° | 120.1° |
C15 | N4 | C19 | H18 | 61.1° | 57.7° |
C15 | N4 | C19 | H19 | 58.6° | 62.5° |
C15 | N4 | C16 | H24 | 60.8° | 62.5° |
C15 | N4 | C16 | H25 | 59.1° | 57.7° |
C14 | C15 | N4 | C16 | 66.3° | 170.0° |
C15 | C14 | N3 | C13 | 86.5° | 90.0° |
C15 | C14 | N3 | H8 | 120.4° | 120.0° |
C15 | C14 | N3 | H9 | 120.5° | 120.0° |
C15 | C14 | N3 | C20 | 144.5° | 90.0° |
C15 | C14 | H8 | H9 | 118.7° | 120.0° |
C14 | C15 | H10 | H11 | 117.8° | 120.0° |
N4 | C16 | C17 | H24 | 120.1° | 119.9° |
N4 | C16 | C17 | H25 | 120.1° | 119.9° |
C16 | N4 | C15 | H10 | 54.4° | 70.1° |
C16 | N4 | C15 | H11 | 173.0° | 50.0° |
C16 | N4 | C19 | H18 | 63.4° | 178.6° |
C16 | N4 | C19 | H19 | 176.8° | 61.3° |
N4 | C16 | C17 | H22 | 63.3° | 63.1° |
N4 | C16 | C17 | H23 | 177.2° | 176.8° |
N4 | C16 | H24 | H25 | 119.8° | 120.2° |
C10 | C11 | C6 | H5 | 180.0° | 179.9° |
C10 | C11 | C6 | C7 | 4.6° | 0.1° |
C10 | C11 | C6 | C5 | 175.6° | 179.3° |
C11 | C10 | C9 | H4 | 178.6° | 179.7° |
C8 | C7 | C6 | C11 | 4.3° | 0.3° |
C8 | C7 | C6 | H2 | 180.0° | 180.0° |
C8 | C7 | C6 | C5 | 175.9° | 179.8° |
C7 | C8 | C9 | H4 | 178.2° | 179.8° |
C13 | N3 | C14 | C20 | 129.0° | 180.0° |
C13 | N3 | C20 | C21 | 70.6° | 89.7° |
N3 | C13 | C12 | H6 | 16.7° | 0.6° |
C13 | N3 | C14 | H8 | 33.9° | 30.0° |
C13 | N3 | C14 | H9 | 153.0° | 150.0° |
C13 | N3 | C20 | H16 | 168.9° | 29.9° |
C13 | N3 | C20 | H17 | 50.0° | 150.6° |
C16 | C17 | H22 | H23 | 119.2° | 120.1° |
C17 | C16 | H24 | H25 | 119.9° | 120.1° |
C14 | N3 | C20 | C21 | 56.8° | 90.3° |
C14 | N3 | C13 | H7 | 59.2° | 156.2° |
N3 | C14 | H8 | H9 | 118.7° | 120.0° |
N3 | C14 | C15 | H10 | 78.0° | 60.0° |
N3 | C14 | C15 | H11 | 40.6° | 60.0° |
C14 | N3 | C20 | H16 | 63.8° | 150.1° |
C14 | N3 | C20 | H17 | 177.4° | 29.3° |
N3 | C20 | C21 | H16 | 120.6° | 119.6° |
N3 | C20 | C21 | H17 | 120.6° | 119.6° |
N3 | C20 | C21 | N5 | 166.1° | 147.2° |
C20 | N3 | C13 | H7 | 68.3° | 23.8° |
C20 | N3 | C14 | H8 | 95.1° | 150.0° |
C20 | N3 | C14 | H9 | 24.0° | 30.0° |
N3 | C20 | C21 | H14 | 45.6° | 27.4° |
N3 | C20 | C21 | H15 | 73.4° | 92.9° |
N3 | C20 | H16 | H17 | 118.3° | 120.8° |
C11 | C6 | C7 | C5 | 179.8° | 179.4° |
C11 | C6 | C5 | C2 | 12.1° | 8.7° |
C11 | C6 | C5 | C4 | 166.0° | 169.4° |
C11 | C6 | C7 | H2 | 175.7° | 179.7° |
C7 | C6 | C5 | C2 | 168.1° | 171.9° |
C7 | C6 | C5 | C4 | 13.8° | 10.0° |
C6 | C7 | C8 | H3 | 179.0° | 179.6° |
C7 | C6 | C11 | H5 | 175.4° | 179.8° |
C6 | C5 | C2 | C4 | 178.5° | 178.4° |
C6 | C5 | C2 | N | 6.5° | 4.9° |
C6 | C5 | C2 | N1 | 178.8° | 176.2° |
C6 | C5 | C4 | N2 | 179.0° | 177.5° |
C6 | C5 | C4 | H1 | 1.0° | 2.6° |
C5 | C6 | C7 | H2 | 4.0° | 0.3° |
C5 | C6 | C11 | H5 | 4.4° | 0.8° |
C20 | C21 | N5 | H14 | 120.5° | 119.8° |
C20 | C21 | N5 | H15 | 120.5° | 119.9° |
C20 | C21 | N5 | C | 74.1° | 119.5° |
C20 | C21 | N5 | H13 | 164.0° | 60.6° |
C20 | C21 | H14 | H15 | 118.4° | 120.4° |
C21 | C20 | H16 | H17 | 118.3° | 120.8° |
C5 | C2 | N | N1 | 171.3° | 178.8° |
C5 | C2 | N | C | 169.9° | 179.7° |
C2 | C5 | C4 | N2 | 2.5° | 0.9° |
C5 | C2 | N1 | N2 | 2.3° | 2.7° |
C5 | C2 | N1 | C3 | 173.6° | 177.1° |
C2 | C5 | C4 | H1 | 177.5° | 179.0° |
C4 | C5 | C2 | N | 175.1° | 176.7° |
C4 | C5 | C2 | N1 | 2.7° | 2.2° |
C5 | C4 | N2 | H1 | 180.0° | 179.8° |
C5 | C4 | N2 | N1 | 1.2° | 0.8° |
C21 | N5 | C | N | 4.6° | 27.5° |
C21 | N5 | C | H13 | 121.9° | 180.0° |
C21 | N5 | C | C1 | 172.1° | 153.4° |
N5 | C21 | H14 | H15 | 118.4° | 120.3° |
N5 | C21 | C20 | H16 | 73.4° | 27.6° |
N5 | C21 | C20 | H17 | 45.5° | 93.2° |
C2 | N | C | N5 | 173.0° | 179.2° |
C2 | N | C | C1 | 3.7° | 1.7° |
N | C2 | N1 | N2 | 175.4° | 176.4° |
N | C2 | N1 | C3 | 0.4° | 3.8° |
C | N | C2 | N1 | 1.4° | 1.5° |
N | C | N5 | C1 | 176.8° | 179.1° |
N | C | C1 | C3 | 4.1° | 2.6° |
N | C | N5 | H13 | 126.5° | 152.5° |
N | C | C1 | H27 | 175.9° | 177.1° |
C2 | N1 | N2 | C4 | 0.7° | 2.2° |
C2 | N1 | N2 | C3 | 175.7° | 179.8° |
C2 | N1 | C3 | C1 | 0.1° | 2.9° |
C2 | N1 | C3 | H26 | 179.9° | 177.8° |
C4 | N2 | N1 | C3 | 175.0° | 177.6° |
N5 | C | C1 | C3 | 172.5° | 178.3° |
C | N5 | C21 | H14 | 46.4° | 0.3° |
C | N5 | C21 | H15 | 165.4° | 120.6° |
N5 | C | C1 | H27 | 7.5° | 2.0° |
C | C1 | C3 | N1 | 2.0° | 0.2° |
C | C1 | C3 | H27 | 180.0° | 179.6° |
C1 | C | N5 | H13 | 50.3° | 26.6° |
C | C1 | C3 | H26 | 178.0° | 179.1° |
N2 | N1 | C3 | C1 | 175.4° | 177.4° |
N1 | N2 | C4 | H1 | 178.8° | 179.4° |
N2 | N1 | C3 | H26 | 4.7° | 2.0° |
N1 | C3 | C1 | H26 | 180.0° | 179.4° |
N1 | C3 | C1 | H27 | 178.0° | 179.4° |
H2 | C7 | C8 | H3 | 1.0° | 0.4° |
H3 | C8 | C9 | H4 | 1.8° | 0.2° |
H6 | C12 | C13 | H7 | 163.3° | 178.9° |
H8 | C14 | C15 | H10 | 161.6° | 179.9° |
H8 | C14 | C15 | H11 | 79.9° | 60.0° |
H9 | C14 | C15 | H10 | 42.4° | 60.0° |
H9 | C14 | C15 | H11 | 161.0° | 180.0° |
H13 | N5 | C21 | H14 | 75.5° | 179.6° |
H13 | N5 | C21 | H15 | 43.5° | 59.4° |
H14 | C21 | C20 | H16 | 166.1° | 92.2° |
H14 | C21 | C20 | H17 | 75.0° | 147.0° |
H15 | C21 | C20 | H16 | 47.1° | 147.5° |
H15 | C21 | C20 | H17 | 166.0° | 26.7° |
H18 | C19 | C18 | H20 | 176.0° | 56.9° |
H18 | C19 | C18 | H21 | 56.5° | 63.2° |
H19 | C19 | C18 | H20 | 56.2° | 177.0° |
H19 | C19 | C18 | H21 | 63.3° | 57.0° |
H22 | C17 | C16 | H24 | 176.6° | 177.0° |
H22 | C17 | C16 | H25 | 56.8° | 56.8° |
H23 | C17 | C16 | H24 | 57.2° | 56.9° |
H23 | C17 | C16 | H25 | 62.7° | 63.3° |
H26 | C3 | C1 | H27 | 2.0° | 1.3° |