EQ9
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C22 | C21 | sing | 1.51Å | 1.51Å | |
C21 | N6 | doub | 1.31Å | 1.33Å | Aromatic |
C21 | O2 | sing | 1.34Å | 1.37Å | Aromatic |
N6 | C20 | sing | 1.35Å | 1.35Å | Aromatic |
O2 | N5 | sing | 1.21Å | 1.37Å | Aromatic |
N5 | C20 | doub | 1.31Å | 1.31Å | Aromatic |
C20 | C18 | sing | 1.48Å | 1.52Å | |
C19 | C18 | doub | 1.39Å | 1.37Å | Aromatic |
C19 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
C18 | C17 | sing | 1.39Å | 1.38Å | Aromatic |
C15 | C14 | doub | 1.39Å | 1.37Å | Aromatic |
C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
C14 | C16 | sing | 1.39Å | 1.37Å | Aromatic |
C14 | O1 | sing | 1.36Å | 1.39Å | |
C13 | O1 | sing | 1.43Å | 1.40Å | |
C13 | C12 | sing | 1.53Å | 1.53Å | |
C12 | C11 | sing | 1.53Å | 1.52Å | |
C11 | C10 | sing | 1.53Å | 1.53Å | |
C10 | C9 | sing | 1.53Å | 1.52Å | |
C9 | N3 | sing | 1.47Å | 1.45Å | |
N3 | C8 | sing | 1.47Å | 1.44Å | |
N3 | C6 | sing | 1.34Å | 1.44Å | |
C8 | C7 | sing | 1.54Å | 1.52Å | |
C6 | O3 | doub | 1.22Å | 1.18Å | |
C6 | N2 | sing | 1.34Å | 1.44Å | |
C7 | N2 | sing | 1.47Å | 1.45Å | |
N2 | C4 | sing | 1.40Å | 1.45Å | |
C4 | C3 | doub | 1.40Å | 1.34Å | Aromatic |
C4 | C5 | sing | 1.39Å | 1.35Å | Aromatic |
C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
C5 | C1 | doub | 1.39Å | 1.38Å | Aromatic |
C2 | N1 | doub | 1.32Å | 1.34Å | Aromatic |
C1 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
C1 | N4 | sing | 1.39Å | 1.44Å | |
C15 | H20 | sing | 1.08Å | 1.08Å | |
C16 | H21 | sing | 1.08Å | 1.08Å | |
C17 | H22 | sing | 1.08Å | 1.08Å | |
C13 | H19 | sing | 1.09Å | 1.10Å | |
C13 | H18 | sing | 1.09Å | 1.10Å | |
C7 | H4 | sing | 1.09Å | 1.10Å | |
C7 | H5 | sing | 1.09Å | 1.10Å | |
C10 | H12 | sing | 1.09Å | 1.10Å | |
C10 | H13 | sing | 1.09Å | 1.10Å | |
C9 | H10 | sing | 1.09Å | 1.10Å | |
C9 | H11 | sing | 1.09Å | 1.10Å | |
C8 | H7 | sing | 1.09Å | 1.10Å | |
C8 | H6 | sing | 1.09Å | 1.10Å | |
C2 | H1 | sing | 1.08Å | 1.08Å | |
C5 | H3 | sing | 1.08Å | 1.08Å | |
C3 | H2 | sing | 1.08Å | 1.08Å | |
C22 | H25 | sing | 1.09Å | 1.10Å | |
C22 | H24 | sing | 1.09Å | 1.10Å | |
C22 | H26 | sing | 1.09Å | 1.10Å | |
C11 | H14 | sing | 1.09Å | 1.10Å | |
C11 | H15 | sing | 1.09Å | 1.10Å | |
C12 | H16 | sing | 1.09Å | 1.10Å | |
C12 | H17 | sing | 1.09Å | 1.10Å | |
C19 | H23 | sing | 1.08Å | 1.08Å | |
N4 | H9 | sing | 0.97Å | 1.00Å | |
N4 | H8 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C22 | C21 | N6 | 126.1° | 126.4° |
C22 | C21 | O2 | 123.2° | 126.4° |
C21 | C22 | H25 | 109.5° | 109.5° |
C21 | C22 | H24 | 109.5° | 109.5° |
C21 | C22 | H26 | 109.5° | 109.5° |
N6 | C21 | O2 | 108.1° | 107.2° |
C21 | N6 | C20 | 107.9° | 105.6° |
C21 | O2 | N5 | 104.3° | 110.0° |
N6 | C20 | N5 | 106.7° | 107.1° |
N6 | C20 | C18 | 127.4° | 126.4° |
O2 | N5 | C20 | 107.7° | 110.1° |
N5 | C20 | C18 | 125.7° | 126.4° |
C20 | C18 | C19 | 120.6° | 120.1° |
C20 | C18 | C17 | 120.3° | 120.1° |
C18 | C19 | C15 | 120.6° | 120.0° |
C19 | C18 | C17 | 119.2° | 119.8° |
C18 | C19 | H23 | 119.7° | 120.0° |
C19 | C15 | C14 | 120.3° | 120.1° |
C19 | C15 | H20 | 119.9° | 120.0° |
C15 | C19 | H23 | 119.7° | 120.0° |
C18 | C17 | C16 | 120.3° | 120.0° |
C18 | C17 | H22 | 119.9° | 120.0° |
C15 | C14 | C16 | 119.2° | 120.1° |
C15 | C14 | O1 | 120.3° | 119.9° |
C14 | C15 | H20 | 119.8° | 119.9° |
C17 | C16 | C14 | 120.4° | 120.0° |
C17 | C16 | H21 | 119.8° | 120.0° |
C16 | C17 | H22 | 119.8° | 120.0° |
C16 | C14 | O1 | 120.5° | 120.0° |
C14 | C16 | H21 | 119.8° | 119.9° |
C14 | O1 | C13 | 116.3° | 117.0° |
O1 | C13 | C12 | 108.7° | 109.5° |
O1 | C13 | H19 | 109.6° | 109.5° |
O1 | C13 | H18 | 109.6° | 109.5° |
C13 | C12 | C11 | 111.2° | 109.5° |
C12 | C13 | H19 | 109.7° | 109.5° |
C12 | C13 | H18 | 109.7° | 109.5° |
C13 | C12 | H16 | 109.0° | 109.5° |
C13 | C12 | H17 | 109.0° | 109.5° |
C12 | C11 | C10 | 109.5° | 109.5° |
C12 | C11 | H14 | 109.5° | 109.4° |
C12 | C11 | H15 | 109.5° | 109.4° |
C11 | C12 | H16 | 109.0° | 109.5° |
C11 | C12 | H17 | 109.0° | 109.5° |
C11 | C10 | C9 | 108.1° | 109.5° |
C11 | C10 | H12 | 109.8° | 109.5° |
C11 | C10 | H13 | 109.8° | 109.5° |
C10 | C11 | H14 | 109.5° | 109.5° |
C10 | C11 | H15 | 109.5° | 109.5° |
C10 | C9 | N3 | 113.3° | 109.5° |
C9 | C10 | H12 | 109.8° | 109.5° |
C9 | C10 | H13 | 109.8° | 109.5° |
C10 | C9 | H10 | 108.5° | 109.5° |
C10 | C9 | H11 | 108.5° | 109.5° |
C9 | N3 | C8 | 125.8° | 125.4° |
C9 | N3 | C6 | 126.1° | 125.4° |
N3 | C9 | H10 | 108.5° | 109.5° |
N3 | C9 | H11 | 108.5° | 109.5° |
C8 | N3 | C6 | 108.1° | 109.2° |
N3 | C8 | C7 | 107.5° | 103.9° |
N3 | C8 | H7 | 110.0° | 110.5° |
N3 | C8 | H6 | 110.0° | 110.7° |
N3 | C6 | O3 | 125.2° | 123.0° |
N3 | C6 | N2 | 110.0° | 113.9° |
C8 | C7 | N2 | 106.3° | 103.9° |
C8 | C7 | H4 | 110.2° | 110.5° |
C8 | C7 | H5 | 110.2° | 110.7° |
C7 | C8 | H7 | 110.0° | 110.6° |
C7 | C8 | H6 | 110.0° | 110.6° |
O3 | C6 | N2 | 124.8° | 123.0° |
C6 | N2 | C7 | 108.0° | 109.2° |
C6 | N2 | C4 | 125.7° | 125.4° |
C7 | N2 | C4 | 126.2° | 125.4° |
N2 | C7 | H4 | 110.2° | 110.5° |
N2 | C7 | H5 | 110.3° | 110.6° |
N2 | C4 | C3 | 119.1° | 120.8° |
N2 | C4 | C5 | 121.3° | 120.8° |
C3 | C4 | C5 | 119.7° | 118.4° |
C4 | C3 | C2 | 120.6° | 119.3° |
C4 | C3 | H2 | 119.7° | 120.3° |
C4 | C5 | C1 | 119.5° | 119.0° |
C4 | C5 | H3 | 120.2° | 120.5° |
C3 | C2 | N1 | 119.9° | 120.9° |
C3 | C2 | H1 | 120.1° | 119.6° |
C2 | C3 | H2 | 119.7° | 120.4° |
C5 | C1 | N1 | 120.7° | 120.7° |
C5 | C1 | N4 | 121.3° | 119.7° |
C1 | C5 | H3 | 120.3° | 120.5° |
C2 | N1 | C1 | 119.8° | 121.8° |
N1 | C2 | H1 | 120.1° | 119.5° |
N1 | C1 | N4 | 118.1° | 119.7° |
C1 | N4 | H9 | 109.5° | 120.0° |
C1 | N4 | H8 | 109.5° | 120.0° |
H19 | C13 | H18 | 109.5° | 109.5° |
H4 | C7 | H5 | 109.5° | 110.5° |
H12 | C10 | H13 | 109.5° | 109.4° |
H10 | C9 | H11 | 109.5° | 109.4° |
H7 | C8 | H6 | 109.4° | 110.5° |
H25 | C22 | H24 | 109.5° | 109.5° |
H25 | C22 | H26 | 109.4° | 109.5° |
H24 | C22 | H26 | 109.5° | 109.4° |
H14 | C11 | H15 | 109.5° | 109.5° |
H16 | C12 | H17 | 109.5° | 109.4° |
H9 | N4 | H8 | 109.5° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C22 | C21 | N6 | O2 | 162.1° | 179.8° |
C22 | C21 | N6 | C20 | 163.8° | 180.0° |
C22 | C21 | O2 | N5 | 150.8° | 179.8° |
C21 | C22 | H25 | H24 | 120.0° | 120.1° |
C21 | C22 | H25 | H26 | 120.0° | 120.0° |
C21 | C22 | H24 | H26 | 120.0° | 120.0° |
N6 | C21 | O2 | N5 | 12.0° | 0.0° |
C21 | N6 | C20 | N5 | 15.4° | 0.4° |
C21 | N6 | C20 | C18 | 159.6° | 180.0° |
N6 | C21 | C22 | H25 | 0.0° | 90.0° |
N6 | C21 | C22 | H24 | 120.0° | 149.9° |
N6 | C21 | C22 | H26 | 120.0° | 30.0° |
O2 | C21 | N6 | C20 | 1.6° | 0.2° |
C21 | O2 | N5 | C20 | 21.7° | 0.3° |
O2 | C21 | C22 | H25 | 159.6° | 90.2° |
O2 | C21 | C22 | H24 | 39.6° | 29.8° |
O2 | C21 | C22 | H26 | 80.4° | 149.8° |
N6 | C20 | N5 | O2 | 23.1° | 0.4° |
N6 | C20 | N5 | C18 | 175.1° | 179.6° |
N6 | C20 | C18 | C19 | 47.0° | 1.2° |
N6 | C20 | C18 | C17 | 132.9° | 179.7° |
O2 | N5 | C20 | C18 | 152.0° | 180.0° |
N5 | C20 | C18 | C19 | 138.9° | 179.3° |
N5 | C20 | C18 | C17 | 41.2° | 0.1° |
C20 | C18 | C19 | C17 | 179.9° | 179.1° |
C20 | C18 | C19 | C15 | 179.9° | 179.7° |
C20 | C18 | C17 | C16 | 179.8° | 180.0° |
C20 | C18 | C17 | H22 | 0.2° | 0.6° |
C20 | C18 | C19 | H23 | 0.1° | 0.4° |
C18 | C19 | C15 | H23 | 180.0° | 179.9° |
C18 | C19 | C15 | C14 | 0.1° | 0.0° |
C19 | C18 | C17 | C16 | 0.1° | 0.8° |
C18 | C19 | C15 | H20 | 179.9° | 179.7° |
C19 | C18 | C17 | H22 | 179.9° | 179.8° |
C15 | C19 | C18 | C17 | 0.2° | 0.6° |
C19 | C15 | C14 | H20 | 180.0° | 179.7° |
C19 | C15 | C14 | C16 | 0.2° | 0.3° |
C19 | C15 | C14 | O1 | 179.5° | 179.8° |
C18 | C17 | C16 | H22 | 180.0° | 179.4° |
C18 | C17 | C16 | C14 | 0.4° | 0.6° |
C18 | C17 | C16 | H21 | 179.6° | 179.5° |
C17 | C18 | C19 | H23 | 179.9° | 179.5° |
C15 | C14 | C16 | C17 | 0.5° | 0.0° |
C15 | C14 | C16 | O1 | 179.3° | 180.0° |
C15 | C14 | O1 | C13 | 92.7° | 180.0° |
C15 | C14 | C16 | H21 | 179.5° | 180.0° |
C14 | C15 | C19 | H23 | 179.9° | 179.9° |
C17 | C16 | C14 | H21 | 180.0° | 180.0° |
C17 | C16 | C14 | O1 | 179.7° | 179.9° |
C16 | C14 | O1 | C13 | 88.1° | 0.0° |
C16 | C14 | C15 | H20 | 179.8° | 180.0° |
C14 | C16 | C17 | H22 | 179.6° | 180.0° |
C14 | O1 | C13 | C12 | 171.7° | 180.0° |
O1 | C14 | C15 | H20 | 0.5° | 0.1° |
O1 | C14 | C16 | H21 | 0.2° | 0.0° |
C14 | O1 | C13 | H19 | 68.3° | 60.0° |
C14 | O1 | C13 | H18 | 51.8° | 60.0° |
O1 | C13 | C12 | H19 | 119.9° | 120.0° |
O1 | C13 | C12 | H18 | 119.9° | 120.0° |
O1 | C13 | C12 | C11 | 152.7° | 180.0° |
O1 | C13 | H19 | H18 | 120.3° | 120.0° |
O1 | C13 | C12 | H16 | 87.0° | 60.0° |
O1 | C13 | C12 | H17 | 32.5° | 60.0° |
C13 | C12 | C11 | H16 | 120.3° | 120.0° |
C13 | C12 | C11 | H17 | 120.3° | 120.0° |
C13 | C12 | C11 | C10 | 144.5° | 180.0° |
C12 | C13 | H19 | H18 | 120.4° | 120.0° |
C13 | C12 | C11 | H14 | 24.5° | 60.0° |
C13 | C12 | C11 | H15 | 95.5° | 60.0° |
C13 | C12 | H16 | H17 | 119.2° | 120.0° |
C12 | C11 | C10 | H14 | 120.0° | 120.0° |
C12 | C11 | C10 | H15 | 120.0° | 120.0° |
C12 | C11 | C10 | C9 | 160.6° | 180.0° |
C11 | C12 | C13 | H19 | 32.9° | 60.0° |
C11 | C12 | C13 | H18 | 87.4° | 60.0° |
C12 | C11 | C10 | H12 | 40.8° | 60.0° |
C12 | C11 | C10 | H13 | 79.6° | 60.0° |
C12 | C11 | H14 | H15 | 120.0° | 120.0° |
C11 | C12 | H16 | H17 | 119.2° | 120.0° |
C11 | C10 | C9 | H12 | 119.8° | 120.0° |
C11 | C10 | C9 | H13 | 119.8° | 120.1° |
C11 | C10 | C9 | N3 | 179.5° | 180.0° |
C11 | C10 | H12 | H13 | 120.6° | 120.0° |
C11 | C10 | C9 | H10 | 60.0° | 59.9° |
C11 | C10 | C9 | H11 | 58.9° | 60.0° |
C10 | C11 | H14 | H15 | 120.0° | 120.0° |
C10 | C11 | C12 | H16 | 95.3° | 59.9° |
C10 | C11 | C12 | H17 | 24.2° | 60.0° |
C10 | C9 | N3 | H10 | 120.5° | 120.0° |
C10 | C9 | N3 | H11 | 120.6° | 120.0° |
C10 | C9 | N3 | C8 | 88.8° | 90.0° |
C10 | C9 | N3 | C6 | 93.4° | 90.0° |
C9 | C10 | H12 | H13 | 120.7° | 120.0° |
C10 | C9 | H10 | H11 | 118.2° | 120.0° |
C9 | C10 | C11 | H14 | 79.4° | 60.0° |
C9 | C10 | C11 | H15 | 40.6° | 60.0° |
C9 | N3 | C8 | C6 | 178.1° | 180.0° |
C9 | N3 | C8 | C7 | 178.7° | 180.0° |
C9 | N3 | C6 | O3 | 1.3° | 0.0° |
C9 | N3 | C6 | N2 | 178.7° | 180.0° |
N3 | C9 | C10 | H12 | 59.7° | 60.0° |
N3 | C9 | C10 | H13 | 60.8° | 60.0° |
N3 | C9 | H10 | H11 | 118.3° | 120.0° |
C9 | N3 | C8 | H7 | 58.9° | 61.4° |
C9 | N3 | C8 | H6 | 61.6° | 61.3° |
N3 | C8 | C7 | H7 | 119.7° | 118.6° |
N3 | C8 | C7 | H6 | 119.7° | 118.8° |
C8 | N3 | C6 | O3 | 179.4° | 180.0° |
C8 | N3 | C6 | N2 | 0.5° | 0.0° |
N3 | C8 | C7 | N2 | 0.4° | 0.0° |
N3 | C8 | C7 | H4 | 119.8° | 118.6° |
N3 | C8 | C7 | H5 | 119.2° | 118.7° |
C8 | N3 | C9 | H10 | 150.7° | 30.0° |
C8 | N3 | C9 | H11 | 31.8° | 150.0° |
N3 | C8 | H7 | H6 | 120.9° | 122.9° |
C6 | N3 | C8 | C7 | 0.5° | 0.0° |
N3 | C6 | O3 | N2 | 180.0° | 180.0° |
N3 | C6 | N2 | C7 | 0.3° | 0.1° |
N3 | C6 | N2 | C4 | 179.8° | 180.0° |
C6 | N3 | C9 | H10 | 27.1° | 150.0° |
C6 | N3 | C9 | H11 | 146.0° | 30.0° |
C6 | N3 | C8 | H7 | 119.2° | 118.6° |
C6 | N3 | C8 | H6 | 120.2° | 118.7° |
C8 | C7 | N2 | C6 | 0.0° | 0.1° |
C8 | C7 | N2 | H4 | 119.5° | 118.5° |
C8 | C7 | N2 | H5 | 119.5° | 118.8° |
C8 | C7 | N2 | C4 | 179.8° | 180.0° |
C8 | C7 | H4 | H5 | 121.4° | 122.9° |
C7 | C8 | H7 | H6 | 120.9° | 122.7° |
O3 | C6 | N2 | C7 | 179.7° | 180.0° |
O3 | C6 | N2 | C4 | 0.2° | 0.1° |
C6 | N2 | C7 | C4 | 179.9° | 179.9° |
C6 | N2 | C4 | C3 | 24.6° | 180.0° |
C6 | N2 | C4 | C5 | 155.4° | 0.5° |
C6 | N2 | C7 | H4 | 119.5° | 118.6° |
C6 | N2 | C7 | H5 | 119.5° | 118.7° |
C7 | N2 | C4 | C3 | 155.5° | 0.1° |
C7 | N2 | C4 | C5 | 24.4° | 179.4° |
N2 | C7 | H4 | H5 | 121.5° | 122.7° |
N2 | C7 | C8 | H7 | 119.4° | 118.5° |
N2 | C7 | C8 | H6 | 120.0° | 118.8° |
N2 | C4 | C3 | C5 | 179.9° | 179.5° |
N2 | C4 | C3 | C2 | 180.0° | 180.0° |
N2 | C4 | C5 | C1 | 180.0° | 179.7° |
C4 | N2 | C7 | H4 | 60.4° | 61.5° |
C4 | N2 | C7 | H5 | 60.7° | 61.2° |
N2 | C4 | C5 | H3 | 0.0° | 0.3° |
N2 | C4 | C3 | H2 | 0.0° | 0.0° |
C4 | C3 | C2 | H2 | 180.0° | 180.0° |
C3 | C4 | C5 | C1 | 0.0° | 0.8° |
C4 | C3 | C2 | N1 | 0.1° | 0.1° |
C4 | C3 | C2 | H1 | 179.9° | 179.7° |
C3 | C4 | C5 | H3 | 180.0° | 179.8° |
C5 | C4 | C3 | C2 | 0.1° | 0.5° |
C4 | C5 | C1 | H3 | 180.0° | 179.5° |
C4 | C5 | C1 | N1 | 0.1° | 0.5° |
C4 | C5 | C1 | N4 | 179.7° | 179.5° |
C5 | C4 | C3 | H2 | 179.9° | 179.5° |
C3 | C2 | N1 | H1 | 180.0° | 179.8° |
C3 | C2 | N1 | C1 | 0.3° | 0.2° |
C5 | C1 | N1 | C2 | 0.3° | 0.0° |
C5 | C1 | N1 | N4 | 179.9° | 180.0° |
C5 | C1 | N4 | H9 | 179.9° | 180.0° |
C5 | C1 | N4 | H8 | 60.1° | 0.0° |
C2 | N1 | C1 | N4 | 179.6° | 180.0° |
N1 | C2 | C3 | H2 | 179.9° | 180.0° |
C1 | N1 | C2 | H1 | 179.7° | 180.0° |
N1 | C1 | C5 | H3 | 179.9° | 180.0° |
N1 | C1 | N4 | H9 | 0.0° | 0.0° |
N1 | C1 | N4 | H8 | 120.0° | 180.0° |
N4 | C1 | C5 | H3 | 0.3° | 0.0° |
C1 | N4 | H9 | H8 | 120.0° | 180.0° |
H20 | C15 | C19 | H23 | 0.1° | 0.2° |
H21 | C16 | C17 | H22 | 0.4° | 0.1° |
H19 | C13 | C12 | H16 | 153.1° | 60.0° |
H19 | C13 | C12 | H17 | 87.4° | 180.0° |
H18 | C13 | C12 | H16 | 32.9° | 179.9° |
H18 | C13 | C12 | H17 | 152.3° | 60.0° |
H4 | C7 | C8 | H7 | 0.1° | 0.0° |
H4 | C7 | C8 | H6 | 120.5° | 122.7° |
H5 | C7 | C8 | H7 | 121.1° | 122.8° |
H5 | C7 | C8 | H6 | 0.5° | 0.1° |
H12 | C10 | C9 | H10 | 179.7° | 60.1° |
H12 | C10 | C9 | H11 | 60.9° | 180.0° |
H12 | C10 | C11 | H14 | 160.8° | 180.0° |
H12 | C10 | C11 | H15 | 79.2° | 60.0° |
H13 | C10 | C9 | H10 | 59.8° | 180.0° |
H13 | C10 | C9 | H11 | 178.7° | 60.1° |
H13 | C10 | C11 | H14 | 40.4° | 60.0° |
H13 | C10 | C11 | H15 | 160.4° | 179.9° |
H1 | C2 | C3 | H2 | 0.1° | 0.3° |
H25 | C22 | H24 | H26 | 120.0° | 120.0° |
H14 | C11 | C12 | H16 | 144.8° | 60.0° |
H14 | C11 | C12 | H17 | 95.8° | 180.0° |
H15 | C11 | C12 | H16 | 24.7° | 180.0° |
H15 | C11 | C12 | H17 | 144.2° | 60.0° |