WYX
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C21 | N2 | sing | 1.46Å | 1.47Å | |
C10 | N3 | doub | 1.33Å | 1.32Å | Aromatic |
C10 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
N2 | C9 | sing | 1.39Å | 1.43Å | |
N2 | C8 | sing | 1.32Å | 1.36Å | |
O1 | C8 | doub | 1.22Å | 1.25Å | |
N3 | C11 | sing | 1.32Å | 1.35Å | Aromatic |
C9 | C12 | doub | 1.40Å | 1.41Å | Aromatic |
C8 | C7 | sing | 1.47Å | 1.50Å | |
C11 | N5 | sing | 1.39Å | 1.39Å | |
C11 | N4 | doub | 1.33Å | 1.34Å | Aromatic |
N5 | C13 | sing | 1.41Å | 1.40Å | |
C12 | N4 | sing | 1.33Å | 1.35Å | Aromatic |
C12 | N1 | sing | 1.39Å | 1.35Å | |
C7 | C6 | doub | 1.40Å | 1.41Å | Aromatic |
C7 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
N1 | C2 | sing | 1.39Å | 1.46Å | |
N1 | C1 | sing | 1.47Å | 1.46Å | |
C2 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
C13 | C14 | doub | 1.36Å | 1.38Å | Aromatic |
C13 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
C14 | N6 | sing | 1.36Å | 1.34Å | Aromatic |
C5 | C4 | doub | 1.39Å | 1.37Å | Aromatic |
C15 | N7 | doub | 1.31Å | 1.33Å | Aromatic |
C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
N6 | N7 | sing | 1.40Å | 1.36Å | Aromatic |
N6 | C16 | sing | 1.46Å | 1.49Å | |
C18 | C17 | sing | 1.53Å | 1.52Å | |
C18 | N8 | sing | 1.47Å | 1.47Å | |
C20 | C16 | sing | 1.53Å | 1.53Å | |
C20 | C19 | sing | 1.53Å | 1.53Å | |
C17 | C16 | sing | 1.53Å | 1.54Å | |
N8 | C19 | sing | 1.47Å | 1.47Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C1 | H2 | sing | 1.09Å | 1.10Å | |
C1 | H3 | sing | 1.09Å | 1.10Å | |
C3 | H4 | sing | 1.08Å | 1.08Å | |
C4 | H5 | sing | 1.08Å | 1.08Å | |
C5 | H6 | sing | 1.08Å | 1.08Å | |
C6 | H7 | sing | 1.08Å | 1.08Å | |
C10 | H8 | sing | 1.08Å | 1.08Å | |
C14 | H10 | sing | 1.08Å | 1.08Å | |
C15 | H11 | sing | 1.08Å | 1.08Å | |
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 | |
C20 | H20 | sing | 1.09Å | 1.10Å | |
C20 | H21 | sing | 1.09Å | 1.10Å | |
N5 | H9 | sing | 0.97Å | 1.00Å | |
C16 | H12 | sing | 1.09Å | 1.10Å | |
N8 | H17 | sing | 1.01Å | 1.00Å | |
C19 | H19 | sing | 1.09Å | 1.10Å | |
C19 | H18 | sing | 1.09Å | 1.10Å | |
C21 | H23 | sing | 1.09Å | 1.10Å | |
C21 | H24 | sing | 1.09Å | 1.10Å | |
C21 | H22 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C21 | N2 | C9 | 116.1° | 116.6° |
C21 | N2 | C8 | 118.2° | 116.6° |
N2 | C21 | H23 | 109.5° | 109.4° |
N2 | C21 | H24 | 109.5° | 109.5° |
N2 | C21 | H22 | 109.5° | 109.5° |
N3 | C10 | C9 | 123.7° | 119.2° |
C10 | N3 | C11 | 115.1° | 121.0° |
N3 | C10 | H8 | 118.2° | 120.4° |
C10 | C9 | N2 | 120.6° | 119.8° |
C10 | C9 | C12 | 117.8° | 118.1° |
C9 | C10 | H8 | 118.1° | 120.4° |
C9 | N2 | C8 | 125.6° | 126.8° |
N2 | C9 | C12 | 121.4° | 122.0° |
N2 | C8 | O1 | 121.3° | 117.2° |
N2 | C8 | C7 | 120.1° | 125.6° |
O1 | C8 | C7 | 118.3° | 117.2° |
N3 | C11 | N5 | 114.8° | 119.2° |
N3 | C11 | N4 | 125.6° | 121.7° |
C9 | C12 | N4 | 118.7° | 119.3° |
C9 | C12 | N1 | 125.7° | 120.6° |
C8 | C7 | C6 | 116.5° | 119.8° |
C8 | C7 | C2 | 123.9° | 120.8° |
N5 | C11 | N4 | 119.4° | 119.1° |
C11 | N5 | C13 | 127.6° | 120.0° |
C11 | N5 | H9 | 116.2° | 120.0° |
C11 | N4 | C12 | 118.8° | 120.6° |
N5 | C13 | C14 | 124.1° | 126.1° |
N5 | C13 | C15 | 131.0° | 126.1° |
C13 | N5 | H9 | 116.2° | 120.0° |
N4 | C12 | N1 | 115.5° | 120.0° |
C12 | N1 | C2 | 114.3° | 119.1° |
C12 | N1 | C1 | 122.5° | 120.5° |
C6 | C7 | C2 | 118.7° | 119.4° |
C7 | C6 | C5 | 121.4° | 120.0° |
C7 | C6 | H7 | 119.3° | 120.0° |
C7 | C2 | N1 | 121.6° | 120.4° |
C7 | C2 | C3 | 118.5° | 119.8° |
C6 | C5 | C4 | 119.7° | 120.4° |
C6 | C5 | H6 | 120.2° | 119.8° |
C5 | C6 | H7 | 119.3° | 120.0° |
C2 | N1 | C1 | 116.0° | 120.4° |
N1 | C2 | C3 | 119.6° | 119.8° |
N1 | C1 | H1 | 109.5° | 109.5° |
N1 | C1 | H2 | 109.5° | 109.4° |
N1 | C1 | H3 | 109.5° | 109.5° |
C2 | C3 | C4 | 121.6° | 120.1° |
C2 | C3 | H4 | 119.2° | 120.0° |
C14 | C13 | C15 | 104.8° | 107.9° |
C13 | C14 | N6 | 107.4° | 107.5° |
C13 | C14 | H10 | 126.3° | 126.2° |
C13 | C15 | N7 | 111.3° | 108.4° |
C13 | C15 | H11 | 124.3° | 125.8° |
C14 | N6 | N7 | 110.9° | 107.9° |
C14 | N6 | C16 | 130.7° | 126.1° |
N6 | C14 | H10 | 126.3° | 126.2° |
C5 | C4 | C3 | 119.7° | 120.2° |
C5 | C4 | H5 | 120.2° | 119.9° |
C4 | C5 | H6 | 120.2° | 119.8° |
C15 | N7 | N6 | 105.6° | 108.4° |
N7 | C15 | H11 | 124.4° | 125.8° |
C4 | C3 | H4 | 119.2° | 119.9° |
C3 | C4 | H5 | 120.1° | 119.9° |
N7 | N6 | C16 | 118.4° | 126.1° |
N6 | C16 | C20 | 111.4° | 109.5° |
N6 | C16 | C17 | 112.5° | 109.5° |
N6 | C16 | H12 | 106.9° | 109.6° |
C17 | C18 | N8 | 114.0° | 109.5° |
C18 | C17 | C16 | 112.3° | 109.3° |
C18 | C17 | H13 | 108.8° | 109.5° |
C18 | C17 | H14 | 108.8° | 109.6° |
C17 | C18 | H15 | 108.3° | 109.5° |
C17 | C18 | H16 | 108.3° | 109.5° |
C18 | N8 | C19 | 113.6° | 111.1° |
N8 | C18 | H15 | 108.3° | 109.4° |
N8 | C18 | H16 | 108.3° | 109.5° |
C18 | N8 | H17 | 108.5° | 111.0° |
C16 | C20 | C19 | 112.1° | 109.3° |
C20 | C16 | C17 | 112.7° | 109.1° |
C16 | C20 | H20 | 108.8° | 109.5° |
C16 | C20 | H21 | 108.8° | 109.5° |
C20 | C16 | H12 | 106.4° | 109.5° |
C20 | C19 | N8 | 115.2° | 109.6° |
C19 | C20 | H20 | 108.8° | 109.5° |
C19 | C20 | H21 | 108.8° | 109.5° |
C20 | C19 | H19 | 108.0° | 109.5° |
C20 | C19 | H18 | 108.0° | 109.5° |
C16 | C17 | H13 | 108.8° | 109.5° |
C16 | C17 | H14 | 108.7° | 109.5° |
C17 | C16 | H12 | 106.3° | 109.5° |
C19 | N8 | H17 | 108.4° | 111.0° |
N8 | C19 | H19 | 108.0° | 109.5° |
N8 | C19 | H18 | 108.0° | 109.4° |
H1 | C1 | H2 | 109.5° | 109.4° |
H1 | C1 | H3 | 109.4° | 109.5° |
H2 | C1 | H3 | 109.5° | 109.4° |
H13 | C17 | H14 | 109.4° | 109.5° |
H15 | C18 | H16 | 109.4° | 109.5° |
H20 | C20 | H21 | 109.5° | 109.5° |
H19 | C19 | H18 | 109.5° | 109.4° |
H23 | C21 | H24 | 109.5° | 109.5° |
H23 | C21 | H22 | 109.5° | 109.4° |
H24 | C21 | H22 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C21 | N2 | C9 | C10 | 34.5° | 38.5° |
C21 | N2 | C9 | C8 | 176.1° | 179.9° |
C21 | N2 | C8 | O1 | 2.3° | 0.3° |
C21 | N2 | C9 | C12 | 140.3° | 139.5° |
C21 | N2 | C8 | C7 | 176.2° | 179.6° |
N2 | C21 | H23 | H24 | 120.0° | 120.0° |
N2 | C21 | H23 | H22 | 120.0° | 120.0° |
N2 | C21 | H24 | H22 | 120.0° | 120.1° |
N3 | C10 | C9 | H8 | 180.0° | 179.9° |
N3 | C10 | C9 | N2 | 179.7° | 176.8° |
N3 | C10 | C9 | C12 | 4.8° | 1.3° |
C10 | N3 | C11 | N5 | 177.9° | 179.2° |
C10 | N3 | C11 | N4 | 6.9° | 0.8° |
C10 | C9 | N2 | C12 | 174.7° | 178.0° |
C10 | C9 | N2 | C8 | 141.6° | 141.6° |
C9 | C10 | N3 | C11 | 6.8° | 0.1° |
C10 | C9 | C12 | N4 | 2.3° | 2.1° |
C10 | C9 | C12 | N1 | 177.9° | 175.8° |
C9 | N2 | C8 | O1 | 173.7° | 179.8° |
C9 | N2 | C8 | C7 | 0.2° | 0.3° |
N2 | C9 | C12 | N4 | 177.1° | 175.9° |
N2 | C9 | C12 | N1 | 7.2° | 6.2° |
N2 | C9 | C10 | H8 | 0.3° | 3.3° |
C9 | N2 | C21 | H23 | 180.0° | 90.0° |
C9 | N2 | C21 | H24 | 60.0° | 150.0° |
C9 | N2 | C21 | H22 | 60.0° | 29.9° |
N2 | C8 | O1 | C7 | 174.0° | 179.9° |
C8 | N2 | C9 | C12 | 43.7° | 40.4° |
N2 | C8 | C7 | C6 | 145.6° | 141.6° |
N2 | C8 | C7 | C2 | 45.4° | 38.9° |
C8 | N2 | C21 | H23 | 3.6° | 90.0° |
C8 | N2 | C21 | H24 | 116.4° | 30.0° |
C8 | N2 | C21 | H22 | 123.6° | 150.0° |
O1 | C8 | C7 | C6 | 28.5° | 38.4° |
O1 | C8 | C7 | C2 | 140.5° | 141.1° |
N3 | C11 | N5 | N4 | 175.5° | 180.0° |
N3 | C11 | N5 | C13 | 177.1° | 0.0° |
N3 | C11 | N4 | C12 | 4.9° | 0.0° |
C11 | N3 | C10 | H8 | 173.2° | 180.0° |
N3 | C11 | N5 | H9 | 2.9° | 180.0° |
C9 | C12 | N4 | C11 | 2.3° | 1.4° |
C9 | C12 | N4 | N1 | 176.1° | 177.9° |
C9 | C12 | N1 | C2 | 57.4° | 60.1° |
C9 | C12 | N1 | C1 | 153.3° | 119.9° |
C12 | C9 | C10 | H8 | 175.2° | 178.6° |
C8 | C7 | C6 | C2 | 169.5° | 179.5° |
C8 | C7 | C6 | C5 | 173.8° | 178.2° |
C8 | C7 | C2 | N1 | 12.3° | 3.9° |
C8 | C7 | C2 | C3 | 174.2° | 177.8° |
C8 | C7 | C6 | H7 | 6.2° | 1.7° |
C11 | N5 | C13 | H9 | 180.0° | 180.0° |
N5 | C11 | N4 | C12 | 179.9° | 180.0° |
C11 | N5 | C13 | C14 | 172.5° | 180.0° |
C11 | N5 | C13 | C15 | 10.6° | 0.1° |
N4 | C11 | N5 | C13 | 7.4° | 180.0° |
C11 | N4 | C12 | N1 | 178.4° | 176.5° |
N4 | C11 | N5 | H9 | 172.6° | 0.0° |
N5 | C13 | C14 | C15 | 177.6° | 179.9° |
N5 | C13 | C14 | N6 | 177.9° | 180.0° |
N5 | C13 | C15 | N7 | 178.8° | 179.7° |
N5 | C13 | C14 | H10 | 2.1° | 0.3° |
N5 | C13 | C15 | H11 | 1.2° | 0.1° |
N4 | C12 | N1 | C2 | 118.4° | 117.8° |
N4 | C12 | N1 | C1 | 30.9° | 62.2° |
C12 | N1 | C2 | C7 | 54.2° | 60.6° |
C12 | N1 | C2 | C1 | 151.4° | 180.0° |
C12 | N1 | C2 | C3 | 119.2° | 117.7° |
C12 | N1 | C1 | H1 | 180.0° | 89.9° |
C12 | N1 | C1 | H2 | 60.0° | 30.0° |
C12 | N1 | C1 | H3 | 60.0° | 150.0° |
C7 | C6 | C5 | H7 | 180.0° | 179.9° |
C6 | C7 | C2 | N1 | 179.0° | 176.6° |
C6 | C7 | C2 | C3 | 5.5° | 1.7° |
C7 | C6 | C5 | C4 | 0.8° | 0.0° |
C7 | C6 | C5 | H6 | 179.2° | 180.0° |
C2 | C7 | C6 | C5 | 4.3° | 1.3° |
C7 | C2 | N1 | C3 | 173.4° | 178.3° |
C7 | C2 | N1 | C1 | 154.4° | 119.4° |
C7 | C2 | C3 | C4 | 2.0° | 0.8° |
C7 | C2 | C3 | H4 | 178.0° | 179.2° |
C2 | C7 | C6 | H7 | 175.8° | 178.7° |
C6 | C5 | C4 | H6 | 180.0° | 180.0° |
C6 | C5 | C4 | C3 | 4.4° | 0.9° |
C6 | C5 | C4 | H5 | 175.6° | 179.2° |
N1 | C2 | C3 | C4 | 175.7° | 177.5° |
C2 | N1 | C1 | H1 | 31.2° | 90.1° |
C2 | N1 | C1 | H2 | 151.2° | 150.0° |
C2 | N1 | C1 | H3 | 88.8° | 30.0° |
N1 | C2 | C3 | H4 | 4.3° | 2.5° |
C1 | N1 | C2 | C3 | 32.2° | 62.3° |
N1 | C1 | H1 | H2 | 120.0° | 120.0° |
N1 | C1 | H1 | H3 | 120.0° | 120.1° |
N1 | C1 | H2 | H3 | 120.0° | 120.0° |
C2 | C3 | C4 | C5 | 3.0° | 0.5° |
C2 | C3 | C4 | H4 | 180.0° | 179.9° |
C2 | C3 | C4 | H5 | 177.0° | 179.6° |
C13 | C14 | N6 | H10 | 180.0° | 179.7° |
C14 | C13 | C15 | N7 | 1.4° | 0.2° |
C13 | C14 | N6 | N7 | 0.9° | 0.2° |
C13 | C14 | N6 | C16 | 178.6° | 179.7° |
C14 | C13 | C15 | H11 | 178.5° | 179.9° |
C14 | C13 | N5 | H9 | 7.5° | 0.0° |
C15 | C13 | C14 | N6 | 0.3° | 0.0° |
C13 | C15 | N7 | H11 | 180.0° | 179.6° |
C13 | C15 | N7 | N6 | 1.9° | 0.4° |
C15 | C13 | C14 | H10 | 179.7° | 179.8° |
C15 | C13 | N5 | H9 | 169.4° | 180.0° |
C14 | N6 | N7 | C15 | 1.7° | 0.4° |
C14 | N6 | N7 | C16 | 178.0° | 180.0° |
C14 | N6 | C16 | C20 | 76.0° | 34.7° |
C14 | N6 | C16 | C17 | 51.8° | 85.0° |
C14 | N6 | C16 | H12 | 168.2° | 154.8° |
C5 | C4 | C3 | H5 | 180.0° | 179.9° |
C5 | C4 | C3 | H4 | 177.0° | 179.5° |
C4 | C5 | C6 | H7 | 179.2° | 180.0° |
C15 | N7 | N6 | C16 | 179.7° | 179.6° |
C3 | C4 | C5 | H6 | 175.6° | 179.1° |
N7 | N6 | C16 | C20 | 101.6° | 145.3° |
N7 | N6 | C16 | C17 | 130.7° | 95.0° |
N7 | N6 | C14 | H10 | 179.1° | 180.0° |
N6 | N7 | C15 | H11 | 178.1° | 180.0° |
N7 | N6 | C16 | H12 | 14.2° | 25.1° |
N6 | C16 | C17 | C18 | 123.9° | 177.6° |
N6 | C16 | C20 | C17 | 127.6° | 119.9° |
N6 | C16 | C20 | H12 | 116.2° | 120.2° |
N6 | C16 | C20 | C19 | 172.7° | 177.5° |
N6 | C16 | C17 | H12 | 116.8° | 120.2° |
C16 | N6 | C14 | H10 | 1.4° | 0.0° |
N6 | C16 | C17 | H13 | 115.7° | 62.5° |
N6 | C16 | C17 | H14 | 3.4° | 57.5° |
N6 | C16 | C20 | H20 | 66.9° | 62.5° |
N6 | C16 | C20 | H21 | 52.3° | 57.6° |
C17 | C18 | N8 | H15 | 120.7° | 120.0° |
C17 | C18 | N8 | H16 | 120.7° | 120.0° |
C18 | C17 | C16 | C20 | 3.2° | 57.7° |
C18 | C17 | C16 | H13 | 120.5° | 119.9° |
C18 | C17 | C16 | H14 | 120.5° | 120.0° |
C17 | C18 | N8 | C19 | 49.3° | 61.7° |
C18 | C17 | H13 | H14 | 118.7° | 120.2° |
C17 | C18 | H15 | H16 | 117.9° | 120.0° |
C18 | C17 | C16 | H12 | 119.4° | 62.2° |
C17 | C18 | N8 | H17 | 169.9° | 62.3° |
C18 | N8 | C19 | C20 | 1.9° | 61.7° |
N8 | C18 | C17 | C16 | 51.8° | 59.2° |
C18 | N8 | C19 | H17 | 120.6° | 124.0° |
N8 | C18 | C17 | H13 | 68.6° | 179.1° |
N8 | C18 | C17 | H14 | 172.2° | 60.8° |
N8 | C18 | H15 | H16 | 117.9° | 119.9° |
C18 | N8 | C19 | H19 | 118.9° | 58.3° |
C18 | N8 | C19 | H18 | 122.8° | 178.2° |
C16 | C20 | C19 | H20 | 120.4° | 120.0° |
C16 | C20 | C19 | H21 | 120.4° | 120.0° |
C20 | C16 | C17 | H12 | 116.2° | 119.9° |
C16 | C20 | C19 | N8 | 49.4° | 59.2° |
C20 | C16 | C17 | H13 | 117.3° | 177.6° |
C20 | C16 | C17 | H14 | 123.6° | 62.3° |
C16 | C20 | H20 | H21 | 118.8° | 120.1° |
C16 | C20 | C19 | H19 | 71.4° | 60.9° |
C16 | C20 | C19 | H18 | 170.2° | 179.2° |
C19 | C20 | C16 | C17 | 45.0° | 57.7° |
C20 | C19 | N8 | H19 | 120.8° | 120.1° |
C20 | C19 | N8 | H18 | 120.8° | 120.1° |
C19 | C20 | H20 | H21 | 118.8° | 120.1° |
C19 | C20 | C16 | H12 | 71.2° | 62.2° |
C20 | C19 | N8 | H17 | 118.7° | 62.3° |
C20 | C19 | H19 | H18 | 117.4° | 120.0° |
C16 | C17 | H13 | H14 | 118.7° | 120.1° |
C16 | C17 | C18 | H15 | 68.9° | 179.2° |
C16 | C17 | C18 | H16 | 172.5° | 60.8° |
C17 | C16 | C20 | H20 | 165.4° | 177.6° |
C17 | C16 | C20 | H21 | 75.4° | 62.3° |
C19 | N8 | C18 | H15 | 71.4° | 178.3° |
C19 | N8 | C18 | H16 | 170.0° | 58.3° |
N8 | C19 | C20 | H20 | 169.8° | 179.2° |
N8 | C19 | C20 | H21 | 71.0° | 60.8° |
N8 | C19 | H19 | H18 | 117.4° | 119.9° |
H1 | C1 | H2 | H3 | 120.0° | 120.0° |
H4 | C3 | C4 | H5 | 3.0° | 0.4° |
H5 | C4 | C5 | H6 | 4.4° | 0.9° |
H6 | C5 | C6 | H7 | 0.8° | 0.0° |
H13 | C17 | C18 | H15 | 170.7° | 60.9° |
H13 | C17 | C18 | H16 | 52.0° | 59.1° |
H13 | C17 | C16 | H12 | 1.1° | 57.7° |
H14 | C17 | C18 | H15 | 51.6° | 59.2° |
H14 | C17 | C18 | H16 | 67.1° | 179.2° |
H14 | C17 | C16 | H12 | 120.2° | 177.8° |
H15 | C18 | N8 | H17 | 49.2° | 57.7° |
H16 | C18 | N8 | H17 | 69.4° | 177.7° |
H20 | C20 | C16 | H12 | 49.3° | 57.7° |
H20 | C20 | C19 | H19 | 49.0° | 59.1° |
H20 | C20 | C19 | H18 | 69.4° | 60.8° |
H21 | C20 | C16 | H12 | 168.5° | 177.8° |
H21 | C20 | C19 | H19 | 168.2° | 179.2° |
H21 | C20 | C19 | H18 | 49.9° | 59.3° |
H17 | N8 | C19 | H19 | 120.5° | 177.6° |
H17 | N8 | C19 | H18 | 2.1° | 57.8° |
H23 | C21 | H24 | H22 | 120.0° | 120.0° |