A1AL6
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C | C1 | sing | 1.53Å | 1.53Å | |
C2 | C1 | sing | 1.53Å | 1.54Å | |
C1 | C3 | sing | 1.53Å | 1.55Å | |
N | C3 | sing | 1.46Å | 1.46Å | |
C4 | N | sing | 1.38Å | 1.36Å | |
C4 | N1 | doub | 1.33Å | 1.35Å | Aromatic |
N1 | C5 | sing | 1.32Å | 1.34Å | Aromatic |
C5 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
N2 | C6 | sing | 1.33Å | 1.35Å | Aromatic |
C6 | N3 | sing | 1.37Å | 1.38Å | Aromatic |
N3 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
C8 | C7 | sing | 1.48Å | 1.46Å | |
C8 | C9 | sing | 1.41Å | 1.41Å | Aromatic |
C9 | N4 | doub | 1.31Å | 1.33Å | Aromatic |
N4 | N5 | sing | 1.40Å | 1.37Å | Aromatic |
C10 | N5 | sing | 1.47Å | 1.46Å | |
N5 | C11 | sing | 1.37Å | 1.36Å | Aromatic |
C11 | C8 | doub | 1.39Å | 1.41Å | Aromatic |
C12 | C11 | sing | 1.43Å | 1.42Å | |
N6 | C12 | trip | 1.14Å | 1.14Å | |
C7 | C13 | doub | 1.36Å | 1.37Å | Aromatic |
C13 | C14 | sing | 1.46Å | 1.44Å | Aromatic |
C14 | C4 | sing | 1.40Å | 1.42Å | Aromatic |
C6 | C14 | doub | 1.41Å | 1.40Å | Aromatic |
C3 | C15 | sing | 1.51Å | 1.52Å | |
C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
C16 | C17 | sing | 1.39Å | 1.38Å | Aromatic |
C17 | C18 | doub | 1.39Å | 1.38Å | Aromatic |
C18 | C19 | sing | 1.40Å | 1.40Å | Aromatic |
N7 | C19 | doub | 1.32Å | 1.34Å | Aromatic |
C15 | N7 | sing | 1.32Å | 1.34Å | Aromatic |
C19 | N8 | sing | 1.40Å | 1.38Å | |
N8 | C20 | sing | 1.35Å | 1.35Å | |
C20 | O | doub | 1.21Å | 1.23Å | |
C21 | C20 | sing | 1.51Å | 1.59Å | |
O1 | C21 | sing | 1.43Å | 1.43Å | |
C18 | O1 | sing | 1.36Å | 1.37Å | |
N3 | H1 | sing | 0.97Å | 1.00Å | |
C5 | H10 | sing | 1.08Å | 1.08Å | |
C10 | H13 | sing | 1.09Å | 1.10Å | |
C10 | H14 | sing | 1.09Å | 1.10Å | |
C10 | H12 | sing | 1.09Å | 1.10Å | |
C13 | H15 | sing | 1.08Å | 1.08Å | |
C17 | H17 | sing | 1.08Å | 1.08Å | |
C21 | H19 | sing | 1.09Å | 1.10Å | |
C21 | H20 | sing | 1.09Å | 1.10Å | |
C16 | H16 | sing | 1.08Å | 1.08Å | |
N8 | H18 | sing | 0.97Å | 1.00Å | |
C3 | H | sing | 1.09Å | 1.10Å | |
C1 | H5 | sing | 1.09Å | 1.10Å | |
C2 | H7 | sing | 1.09Å | 1.10Å | |
C2 | H6 | sing | 1.09Å | 1.10Å | |
C2 | H8 | sing | 1.09Å | 1.10Å | |
C | H3 | sing | 1.09Å | 1.10Å | |
C | H4 | sing | 1.09Å | 1.10Å | |
C | H2 | sing | 1.09Å | 1.10Å | |
N | H9 | sing | 0.97Å | 1.00Å | |
C9 | H11 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C | C1 | C2 | 110.0° | 109.5° |
C | C1 | C3 | 111.3° | 109.4° |
C | C1 | H5 | 108.2° | 109.5° |
C1 | C | H3 | 109.5° | 109.5° |
C1 | C | H4 | 109.5° | 109.5° |
C1 | C | H2 | 109.5° | 109.5° |
C2 | C1 | C3 | 111.1° | 109.5° |
C2 | C1 | H5 | 108.1° | 109.5° |
C1 | C2 | H7 | 109.5° | 109.5° |
C1 | C2 | H6 | 109.5° | 109.4° |
C1 | C2 | H8 | 109.5° | 109.5° |
C1 | C3 | N | 109.7° | 109.5° |
C1 | C3 | C15 | 113.8° | 109.5° |
C1 | C3 | H | 107.2° | 109.4° |
C3 | C1 | H5 | 108.0° | 109.4° |
C3 | N | C4 | 125.2° | 120.0° |
N | C3 | C15 | 110.2° | 109.5° |
N | C3 | H | 108.2° | 109.5° |
C3 | N | H9 | 105.4° | 120.0° |
N | C4 | N1 | 119.0° | 120.8° |
N | C4 | C14 | 121.0° | 120.9° |
C4 | N | H9 | 105.4° | 119.9° |
C4 | N1 | C5 | 117.2° | 121.0° |
N1 | C4 | C14 | 120.0° | 118.3° |
N1 | C5 | N2 | 128.5° | 122.7° |
N1 | C5 | H10 | 115.7° | 118.6° |
C5 | N2 | C6 | 112.9° | 120.8° |
N2 | C5 | H10 | 115.7° | 118.6° |
N2 | C6 | N3 | 126.6° | 134.1° |
N2 | C6 | C14 | 125.3° | 118.5° |
C6 | N3 | C7 | 108.7° | 109.9° |
N3 | C6 | C14 | 108.1° | 107.4° |
C6 | N3 | H1 | 125.6° | 125.0° |
N3 | C7 | C8 | 122.3° | 125.3° |
N3 | C7 | C13 | 109.2° | 109.4° |
C7 | N3 | H1 | 125.6° | 125.1° |
C7 | C8 | C9 | 128.8° | 126.4° |
C7 | C8 | C11 | 126.6° | 126.4° |
C8 | C7 | C13 | 128.4° | 125.3° |
C8 | C9 | N4 | 111.8° | 108.7° |
C9 | C8 | C11 | 104.6° | 107.2° |
C8 | C9 | H11 | 124.1° | 125.7° |
C9 | N4 | N5 | 105.3° | 109.3° |
N4 | C9 | H11 | 124.1° | 125.7° |
N4 | N5 | C10 | 119.8° | 126.0° |
N4 | N5 | C11 | 111.7° | 108.1° |
C10 | N5 | C11 | 128.5° | 125.9° |
N5 | C10 | H13 | 109.5° | 109.5° |
N5 | C10 | H14 | 109.5° | 109.4° |
N5 | C10 | H12 | 109.5° | 109.5° |
N5 | C11 | C8 | 106.6° | 106.8° |
N5 | C11 | C12 | 121.0° | 126.6° |
C8 | C11 | C12 | 132.4° | 126.6° |
C11 | C12 | N6 | 178.1° | 180.0° |
C7 | C13 | C14 | 106.8° | 106.8° |
C7 | C13 | H15 | 126.6° | 126.6° |
C13 | C14 | C4 | 137.0° | 134.9° |
C13 | C14 | C6 | 107.1° | 106.5° |
C14 | C13 | H15 | 126.6° | 126.6° |
C4 | C14 | C6 | 115.9° | 118.6° |
C3 | C15 | C16 | 121.6° | 119.5° |
C3 | C15 | N7 | 115.7° | 119.4° |
C15 | C3 | H | 107.5° | 109.5° |
C15 | C16 | C17 | 119.3° | 119.4° |
C16 | C15 | N7 | 122.5° | 121.1° |
C15 | C16 | H16 | 120.3° | 120.4° |
C16 | C17 | C18 | 118.7° | 118.2° |
C16 | C17 | H17 | 120.7° | 120.9° |
C17 | C16 | H16 | 120.4° | 120.3° |
C17 | C18 | C19 | 118.9° | 119.3° |
C17 | C18 | O1 | 117.9° | 120.9° |
C18 | C17 | H17 | 120.6° | 120.9° |
C18 | C19 | N7 | 122.6° | 120.4° |
C18 | C19 | N8 | 118.8° | 119.0° |
C19 | C18 | O1 | 123.0° | 119.8° |
C19 | N7 | C15 | 118.1° | 121.6° |
N7 | C19 | N8 | 118.2° | 120.6° |
C19 | N8 | C20 | 123.8° | 119.1° |
C19 | N8 | H18 | 118.1° | 120.4° |
N8 | C20 | O | 121.3° | 120.0° |
N8 | C20 | C21 | 116.7° | 119.9° |
C20 | N8 | H18 | 118.1° | 120.5° |
O | C20 | C21 | 121.8° | 120.1° |
C20 | C21 | O1 | 114.8° | 109.6° |
C20 | C21 | H19 | 108.2° | 109.4° |
C20 | C21 | H20 | 108.1° | 109.5° |
C21 | O1 | C18 | 118.6° | 116.6° |
O1 | C21 | H19 | 108.1° | 109.4° |
O1 | C21 | H20 | 108.1° | 109.5° |
H13 | C10 | H14 | 109.5° | 109.5° |
H13 | C10 | H12 | 109.4° | 109.5° |
H14 | C10 | H12 | 109.5° | 109.5° |
H19 | C21 | H20 | 109.5° | 109.4° |
H7 | C2 | H6 | 109.5° | 109.5° |
H7 | C2 | H8 | 109.5° | 109.4° |
H6 | C2 | H8 | 109.5° | 109.5° |
H3 | C | H4 | 109.5° | 109.4° |
H3 | C | H2 | 109.5° | 109.5° |
H4 | C | H2 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C | C1 | C2 | C3 | 123.6° | 120.0° |
C | C1 | C2 | H5 | 118.0° | 120.0° |
C | C1 | C3 | H5 | 118.7° | 120.0° |
C | C1 | C3 | N | 59.7° | 56.8° |
C | C1 | C3 | C15 | 176.3° | 176.8° |
C | C1 | C3 | H | 57.5° | 63.3° |
C | C1 | C2 | H7 | 180.0° | 64.3° |
C | C1 | C2 | H6 | 60.0° | 55.6° |
C | C1 | C2 | H8 | 60.0° | 175.7° |
C1 | C | H3 | H4 | 120.0° | 120.0° |
C1 | C | H3 | H2 | 120.0° | 120.0° |
C1 | C | H4 | H2 | 120.0° | 120.0° |
C2 | C1 | C3 | H5 | 118.4° | 120.0° |
C2 | C1 | C3 | N | 177.4° | 176.8° |
C2 | C1 | C3 | C15 | 53.4° | 63.2° |
C2 | C1 | C3 | H | 65.3° | 56.8° |
C1 | C2 | H7 | H6 | 120.0° | 119.9° |
C1 | C2 | H7 | H8 | 120.0° | 120.0° |
C1 | C2 | H6 | H8 | 120.0° | 120.0° |
C2 | C1 | C | H3 | 180.0° | 180.0° |
C2 | C1 | C | H4 | 60.0° | 60.0° |
C2 | C1 | C | H2 | 60.0° | 60.0° |
C1 | C3 | N | C15 | 126.1° | 120.0° |
C1 | C3 | N | H | 116.6° | 120.0° |
C1 | C3 | N | C4 | 128.0° | 108.7° |
C1 | C3 | C15 | H | 118.5° | 119.9° |
C1 | C3 | C15 | C16 | 116.7° | 125.6° |
C1 | C3 | C15 | N7 | 67.9° | 54.1° |
C3 | C1 | C2 | H7 | 56.3° | 55.7° |
C3 | C1 | C2 | H6 | 63.6° | 175.6° |
C3 | C1 | C2 | H8 | 176.3° | 64.3° |
C3 | C1 | C | H3 | 56.5° | 60.0° |
C3 | C1 | C | H4 | 176.5° | 180.0° |
C3 | C1 | C | H2 | 63.6° | 60.0° |
C1 | C3 | N | H9 | 109.8° | 71.3° |
C3 | N | C4 | H9 | 122.1° | 179.9° |
C3 | N | C4 | N1 | 4.2° | 0.1° |
C3 | N | C4 | C14 | 175.4° | 180.0° |
N | C3 | C15 | H | 117.7° | 120.0° |
N | C3 | C15 | C16 | 119.5° | 114.3° |
N | C3 | C15 | N7 | 55.9° | 65.9° |
N | C3 | C1 | H5 | 59.0° | 63.2° |
N | C4 | N1 | C14 | 179.6° | 180.0° |
N | C4 | N1 | C5 | 178.3° | 180.0° |
N | C4 | C14 | C13 | 1.0° | 0.0° |
N | C4 | C14 | C6 | 177.5° | 180.0° |
C4 | N | C3 | C15 | 105.9° | 131.2° |
C4 | N | C3 | H | 11.4° | 11.2° |
C4 | N1 | C5 | N2 | 0.7° | 0.0° |
N1 | C4 | C14 | C13 | 178.6° | 179.9° |
N1 | C4 | C14 | C6 | 3.0° | 0.0° |
C4 | N1 | C5 | H10 | 179.3° | 180.0° |
N1 | C4 | N | H9 | 126.3° | 180.0° |
N1 | C5 | N2 | H10 | 180.0° | 180.0° |
N1 | C5 | N2 | C6 | 2.4° | 0.0° |
C5 | N1 | C4 | C14 | 2.1° | 0.0° |
C5 | N2 | C6 | N3 | 179.4° | 180.0° |
C5 | N2 | C6 | C14 | 1.3° | 0.0° |
N2 | C6 | N3 | C14 | 179.4° | 180.0° |
N2 | C6 | N3 | C7 | 178.3° | 180.0° |
N2 | C6 | C14 | C13 | 179.9° | 180.0° |
N2 | C6 | C14 | C4 | 1.2° | 0.0° |
N2 | C6 | N3 | H1 | 1.7° | 0.0° |
C6 | N2 | C5 | H10 | 177.6° | 180.0° |
C6 | N3 | C7 | H1 | 180.0° | 180.0° |
C6 | N3 | C7 | C8 | 173.6° | 180.0° |
C6 | N3 | C7 | C13 | 2.4° | 0.0° |
N3 | C6 | C14 | C13 | 0.7° | 0.0° |
N3 | C6 | C14 | C4 | 178.2° | 180.0° |
N3 | C7 | C8 | C13 | 175.3° | 180.0° |
N3 | C7 | C8 | C9 | 3.4° | 139.9° |
N3 | C7 | C8 | C11 | 173.5° | 39.7° |
N3 | C7 | C13 | C14 | 2.8° | 0.0° |
C7 | N3 | C6 | C14 | 1.0° | 0.0° |
N3 | C7 | C13 | H15 | 177.2° | 180.0° |
C7 | C8 | C9 | C11 | 177.4° | 179.7° |
C7 | C8 | C9 | N4 | 179.5° | 179.8° |
C7 | C8 | C11 | N5 | 179.4° | 180.0° |
C7 | C8 | C11 | C12 | 1.2° | 0.0° |
C8 | C7 | C13 | C14 | 173.0° | 180.0° |
C8 | C7 | N3 | H1 | 6.4° | 0.1° |
C8 | C7 | C13 | H15 | 7.0° | 0.0° |
C7 | C8 | C9 | H11 | 0.5° | 0.0° |
C8 | C9 | N4 | H11 | 180.0° | 179.8° |
C8 | C9 | N4 | N5 | 1.3° | 0.5° |
C9 | C8 | C11 | N5 | 1.9° | 0.3° |
C9 | C8 | C11 | C12 | 176.3° | 179.7° |
C9 | C8 | C7 | C13 | 171.8° | 40.1° |
C9 | N4 | N5 | C10 | 179.8° | 179.7° |
C9 | N4 | N5 | C11 | 0.0° | 0.3° |
N4 | C9 | C8 | C11 | 2.0° | 0.5° |
N4 | N5 | C10 | C11 | 179.9° | 180.0° |
N4 | N5 | C11 | C8 | 1.2° | 0.0° |
N4 | N5 | C11 | C12 | 177.2° | 179.9° |
N4 | N5 | C10 | H13 | 0.0° | 90.0° |
N4 | N5 | C10 | H14 | 120.0° | 30.0° |
N4 | N5 | C10 | H12 | 120.0° | 150.0° |
N5 | N4 | C9 | H11 | 178.7° | 179.7° |
C10 | N5 | C11 | C8 | 178.9° | 180.0° |
C10 | N5 | C11 | C12 | 2.7° | 0.0° |
N5 | C10 | H13 | H14 | 120.0° | 119.9° |
N5 | C10 | H13 | H12 | 120.0° | 120.0° |
N5 | C10 | H14 | H12 | 120.0° | 120.0° |
N5 | C11 | C8 | C12 | 178.2° | 180.0° |
N5 | C11 | C12 | N6 | 20.6° | 131.9° |
C11 | N5 | C10 | H13 | 179.9° | 90.0° |
C11 | N5 | C10 | H14 | 59.9° | 150.0° |
C11 | N5 | C10 | H12 | 60.2° | 30.1° |
C8 | C11 | C12 | N6 | 157.3° | 48.1° |
C11 | C8 | C7 | C13 | 11.3° | 140.3° |
C11 | C8 | C9 | H11 | 178.0° | 179.7° |
C7 | C13 | C14 | H15 | 180.0° | 179.9° |
C7 | C13 | C14 | C4 | 176.4° | 180.0° |
C7 | C13 | C14 | C6 | 2.1° | 0.0° |
C13 | C7 | N3 | H1 | 177.6° | 180.0° |
C13 | C14 | C4 | C6 | 178.4° | 180.0° |
C4 | C14 | C13 | H15 | 3.6° | 0.1° |
C14 | C4 | N | H9 | 53.3° | 0.0° |
C14 | C6 | N3 | H1 | 179.0° | 180.0° |
C6 | C14 | C13 | H15 | 177.9° | 180.0° |
C3 | C15 | C16 | N7 | 175.1° | 179.7° |
C3 | C15 | C16 | C17 | 175.5° | 179.7° |
C3 | C15 | N7 | C19 | 175.4° | 179.8° |
C3 | C15 | C16 | H16 | 4.5° | 0.3° |
C15 | C3 | C1 | H5 | 65.0° | 56.8° |
C15 | C3 | N | H9 | 16.2° | 48.7° |
C15 | C16 | C17 | H16 | 180.0° | 180.0° |
C15 | C16 | C17 | C18 | 0.2° | 0.0° |
C16 | C15 | N7 | C19 | 0.0° | 0.0° |
C15 | C16 | C17 | H17 | 179.8° | 180.0° |
C16 | C15 | C3 | H | 1.8° | 5.7° |
C16 | C17 | C18 | H17 | 180.0° | 180.0° |
C16 | C17 | C18 | C19 | 1.2° | 0.1° |
C17 | C16 | C15 | N7 | 0.4° | 0.0° |
C16 | C17 | C18 | O1 | 175.0° | 179.9° |
C17 | C18 | C19 | O1 | 176.0° | 179.9° |
C17 | C18 | C19 | N7 | 1.6° | 0.1° |
C17 | C18 | C19 | N8 | 173.9° | 179.9° |
C17 | C18 | O1 | C21 | 167.5° | 147.4° |
C18 | C17 | C16 | H16 | 179.8° | 180.0° |
C18 | C19 | N7 | N8 | 172.3° | 180.0° |
C18 | C19 | N7 | C15 | 1.0° | 0.1° |
C18 | C19 | N8 | C20 | 12.7° | 15.4° |
C19 | C18 | O1 | C21 | 16.5° | 32.5° |
C19 | C18 | C17 | H17 | 178.8° | 180.0° |
C18 | C19 | N8 | H18 | 167.4° | 164.5° |
N7 | C19 | N8 | C20 | 174.7° | 164.6° |
N7 | C19 | C18 | O1 | 174.4° | 179.8° |
N7 | C19 | N8 | H18 | 5.2° | 15.5° |
C15 | N7 | C19 | N8 | 173.3° | 179.9° |
N7 | C15 | C16 | H16 | 179.6° | 180.0° |
N7 | C15 | C3 | H | 173.6° | 174.0° |
C19 | N8 | C20 | H18 | 180.0° | 179.9° |
C19 | N8 | C20 | O | 170.5° | 178.4° |
C19 | N8 | C20 | C21 | 4.4° | 1.7° |
N8 | C19 | C18 | O1 | 2.1° | 0.2° |
N8 | C20 | O | C21 | 174.6° | 179.9° |
N8 | C20 | C21 | O1 | 13.4° | 31.2° |
N8 | C20 | C21 | H19 | 134.2° | 88.8° |
N8 | C20 | C21 | H20 | 107.3° | 151.3° |
O | C20 | C21 | O1 | 171.7° | 148.9° |
O | C20 | C21 | H19 | 50.9° | 91.1° |
O | C20 | C21 | H20 | 67.6° | 28.8° |
O | C20 | N8 | H18 | 9.4° | 1.6° |
C20 | C21 | O1 | H19 | 120.8° | 120.0° |
C20 | C21 | O1 | H20 | 120.8° | 120.1° |
C20 | C21 | O1 | C18 | 23.2° | 46.0° |
C20 | C21 | H19 | H20 | 117.6° | 120.0° |
C21 | C20 | N8 | H18 | 175.7° | 178.4° |
O1 | C21 | H19 | H20 | 117.6° | 120.0° |
O1 | C18 | C17 | H17 | 5.0° | 0.1° |
C18 | O1 | C21 | H19 | 144.0° | 74.0° |
C18 | O1 | C21 | H20 | 97.6° | 166.1° |
H13 | C10 | H14 | H12 | 119.9° | 120.0° |
H17 | C17 | C16 | H16 | 0.2° | 0.0° |
H | C3 | C1 | H5 | 176.2° | 176.8° |
H | C3 | N | H9 | 133.6° | 168.7° |
H5 | C1 | C2 | H7 | 62.0° | 175.6° |
H5 | C1 | C2 | H6 | 178.0° | 64.4° |
H5 | C1 | C2 | H8 | 58.0° | 55.6° |
H5 | C1 | C | H3 | 62.1° | 59.9° |
H5 | C1 | C | H4 | 57.9° | 60.0° |
H5 | C1 | C | H2 | 177.9° | 180.0° |
H7 | C2 | H6 | H8 | 120.0° | 120.0° |
H3 | C | H4 | H2 | 120.0° | 120.0° |