A1AL5
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C | N | sing | 1.46Å | 1.46Å | |
N | C1 | sing | 1.35Å | 1.33Å | |
O | C1 | doub | 1.22Å | 1.22Å | |
C1 | C2 | sing | 1.47Å | 1.49Å | |
C2 | C3 | doub | 1.36Å | 1.37Å | Aromatic |
C3 | C4 | sing | 1.41Å | 1.43Å | Aromatic |
C4 | C5 | doub | 1.41Å | 1.42Å | Aromatic |
C5 | N1 | sing | 1.38Å | 1.35Å | |
N1 | C6 | sing | 1.46Å | 1.46Å | |
C6 | C7 | sing | 1.51Å | 1.52Å | |
C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
C9 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
C12 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
C7 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
C11 | S | sing | 1.77Å | 1.75Å | |
O1 | S | doub | 1.42Å | 1.44Å | |
S | O2 | doub | 1.42Å | 1.44Å | |
C13 | S | sing | 1.82Å | 1.76Å | |
C14 | C13 | sing | 1.54Å | 1.52Å | |
C15 | C14 | sing | 1.52Å | 1.52Å | |
C10 | C15 | sing | 1.50Å | 1.51Å | |
C16 | C6 | sing | 1.53Å | 1.54Å | |
C17 | C16 | sing | 1.53Å | 1.53Å | |
C18 | C16 | sing | 1.53Å | 1.54Å | |
N2 | C5 | sing | 1.33Å | 1.35Å | Aromatic |
C19 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
N3 | C19 | sing | 1.32Å | 1.34Å | Aromatic |
C20 | N3 | doub | 1.33Å | 1.35Å | Aromatic |
C4 | C20 | sing | 1.41Å | 1.40Å | Aromatic |
N4 | C20 | sing | 1.37Å | 1.38Å | Aromatic |
C2 | N4 | sing | 1.38Å | 1.39Å | Aromatic |
N1 | H7 | sing | 0.97Å | 1.00Å | |
C6 | H | sing | 1.09Å | 1.10Å | |
C8 | H8 | sing | 1.08Å | 1.08Å | |
C13 | H12 | sing | 1.09Å | 1.10Å | |
C13 | H11 | sing | 1.09Å | 1.10Å | |
C15 | H15 | sing | 1.09Å | 1.10Å | |
C15 | H16 | sing | 1.09Å | 1.10Å | |
C17 | H19 | sing | 1.09Å | 1.10Å | |
C17 | H20 | sing | 1.09Å | 1.10Å | |
C17 | H18 | sing | 1.09Å | 1.10Å | |
C14 | H13 | sing | 1.09Å | 1.10Å | |
C14 | H14 | sing | 1.09Å | 1.10Å | |
C9 | H9 | sing | 1.08Å | 1.08Å | |
C12 | H10 | sing | 1.08Å | 1.08Å | |
C16 | H17 | sing | 1.09Å | 1.10Å | |
C18 | H21 | sing | 1.09Å | 1.10Å | |
C18 | H23 | sing | 1.09Å | 1.10Å | |
C18 | H22 | sing | 1.09Å | 1.10Å | |
C19 | H24 | sing | 1.08Å | 1.08Å | |
C3 | H6 | sing | 1.08Å | 1.08Å | |
N4 | H1 | sing | 0.97Å | 1.00Å | |
N | H5 | sing | 0.97Å | 1.00Å | |
C | H4 | sing | 1.09Å | 1.10Å | |
C | H2 | sing | 1.09Å | 1.10Å | |
C | H3 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C | N | C1 | 122.2° | 120.0° |
C | N | H5 | 118.9° | 120.0° |
N | C | H4 | 109.5° | 109.5° |
N | C | H2 | 109.5° | 109.5° |
N | C | H3 | 109.5° | 109.5° |
N | C1 | O | 123.1° | 120.0° |
N | C1 | C2 | 116.2° | 120.0° |
C1 | N | H5 | 118.9° | 120.0° |
O | C1 | C2 | 120.7° | 120.0° |
C1 | C2 | C3 | 130.1° | 125.5° |
C1 | C2 | N4 | 120.5° | 125.5° |
C2 | C3 | C4 | 106.9° | 107.6° |
C3 | C2 | N4 | 109.3° | 109.0° |
C2 | C3 | H6 | 126.6° | 126.2° |
C3 | C4 | C5 | 137.4° | 134.4° |
C3 | C4 | C20 | 107.0° | 107.2° |
C4 | C3 | H6 | 126.6° | 126.2° |
C4 | C5 | N1 | 120.7° | 120.9° |
C4 | C5 | N2 | 119.9° | 118.3° |
C5 | C4 | C20 | 115.5° | 118.4° |
C5 | N1 | C6 | 125.7° | 120.0° |
N1 | C5 | N2 | 119.1° | 120.8° |
C5 | N1 | H7 | 105.3° | 119.9° |
N1 | C6 | C7 | 112.6° | 109.5° |
N1 | C6 | C16 | 108.3° | 109.5° |
C6 | N1 | H7 | 105.3° | 120.1° |
N1 | C6 | H | 108.1° | 109.5° |
C6 | C7 | C8 | 120.5° | 120.3° |
C6 | C7 | C12 | 121.4° | 120.3° |
C7 | C6 | C16 | 113.0° | 109.5° |
C7 | C6 | H | 107.4° | 109.5° |
C7 | C8 | C9 | 121.1° | 119.9° |
C8 | C7 | C12 | 118.1° | 119.4° |
C7 | C8 | H8 | 119.4° | 120.1° |
C8 | C9 | C10 | 121.7° | 121.0° |
C9 | C8 | H8 | 119.4° | 120.0° |
C8 | C9 | H9 | 119.1° | 119.5° |
C9 | C10 | C11 | 116.8° | 118.8° |
C9 | C10 | C15 | 119.2° | 116.5° |
C10 | C9 | H9 | 119.2° | 119.5° |
C10 | C11 | C12 | 121.6° | 120.2° |
C10 | C11 | S | 122.4° | 121.9° |
C11 | C10 | C15 | 124.0° | 124.7° |
C11 | C12 | C7 | 120.6° | 120.7° |
C12 | C11 | S | 115.9° | 117.9° |
C11 | C12 | H10 | 119.7° | 119.7° |
C7 | C12 | H10 | 119.7° | 119.7° |
C11 | S | O1 | 107.4° | 104.5° |
C11 | S | O2 | 108.7° | 104.4° |
C11 | S | C13 | 103.7° | 103.7° |
O1 | S | O2 | 117.2° | 121.1° |
O1 | S | C13 | 110.2° | 110.7° |
O2 | S | C13 | 108.8° | 110.7° |
S | C13 | C14 | 110.6° | 107.0° |
S | C13 | H12 | 109.2° | 109.9° |
S | C13 | H11 | 109.2° | 109.9° |
C13 | C14 | C15 | 110.5° | 109.1° |
C14 | C13 | H12 | 109.2° | 110.0° |
C14 | C13 | H11 | 109.2° | 110.1° |
C13 | C14 | H13 | 109.2° | 109.5° |
C13 | C14 | H14 | 109.2° | 109.5° |
C14 | C15 | C10 | 112.4° | 113.9° |
C14 | C15 | H15 | 108.7° | 108.6° |
C14 | C15 | H16 | 108.7° | 108.6° |
C15 | C14 | H13 | 109.2° | 109.5° |
C15 | C14 | H14 | 109.2° | 109.5° |
C10 | C15 | H15 | 108.7° | 108.6° |
C10 | C15 | H16 | 108.7° | 108.6° |
C6 | C16 | C17 | 112.2° | 109.5° |
C6 | C16 | C18 | 111.0° | 109.5° |
C16 | C6 | H | 107.1° | 109.5° |
C6 | C16 | H17 | 107.8° | 109.5° |
C17 | C16 | C18 | 109.7° | 109.4° |
C16 | C17 | H19 | 109.5° | 109.5° |
C16 | C17 | H20 | 109.5° | 109.5° |
C16 | C17 | H18 | 109.5° | 109.4° |
C17 | C16 | H17 | 108.0° | 109.4° |
C18 | C16 | H17 | 108.0° | 109.5° |
C16 | C18 | H21 | 109.5° | 109.5° |
C16 | C18 | H23 | 109.5° | 109.4° |
C16 | C18 | H22 | 109.5° | 109.5° |
C5 | N2 | C19 | 117.5° | 121.2° |
N2 | C19 | N3 | 128.8° | 122.7° |
N2 | C19 | H24 | 115.6° | 118.6° |
C19 | N3 | C20 | 112.4° | 120.8° |
N3 | C19 | H24 | 115.6° | 118.7° |
N3 | C20 | C4 | 125.7° | 118.7° |
N3 | C20 | N4 | 126.2° | 134.0° |
C4 | C20 | N4 | 108.1° | 107.3° |
C20 | N4 | C2 | 108.7° | 108.9° |
C20 | N4 | H1 | 125.7° | 125.5° |
C2 | N4 | H1 | 125.7° | 125.6° |
H12 | C13 | H11 | 109.5° | 109.9° |
H15 | C15 | H16 | 109.5° | 108.4° |
H19 | C17 | H20 | 109.4° | 109.5° |
H19 | C17 | H18 | 109.5° | 109.4° |
H20 | C17 | H18 | 109.5° | 109.5° |
H13 | C14 | H14 | 109.5° | 109.7° |
H21 | C18 | H23 | 109.4° | 109.5° |
H21 | C18 | H22 | 109.5° | 109.5° |
H23 | C18 | H22 | 109.5° | 109.5° |
H4 | C | H2 | 109.4° | 109.5° |
H4 | C | H3 | 109.5° | 109.4° |
H2 | C | H3 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C | N | C1 | H5 | 180.0° | 180.0° |
C | N | C1 | O | 9.6° | 0.0° |
C | N | C1 | C2 | 170.5° | 180.0° |
N | C | H4 | H2 | 120.0° | 120.1° |
N | C | H4 | H3 | 120.0° | 120.0° |
N | C | H2 | H3 | 120.0° | 120.0° |
N | C1 | O | C2 | 179.9° | 180.0° |
N | C1 | C2 | C3 | 168.3° | 180.0° |
N | C1 | C2 | N4 | 7.2° | 0.0° |
C1 | N | C | H4 | 180.0° | 60.0° |
C1 | N | C | H2 | 60.0° | 180.0° |
C1 | N | C | H3 | 60.0° | 60.0° |
O | C1 | C2 | C3 | 11.8° | 0.0° |
O | C1 | C2 | N4 | 172.8° | 179.9° |
O | C1 | N | H5 | 170.4° | 180.0° |
C1 | C2 | C3 | N4 | 175.9° | 180.0° |
C1 | C2 | C3 | C4 | 175.4° | 180.0° |
C1 | C2 | N4 | C20 | 174.7° | 180.0° |
C1 | C2 | C3 | H6 | 4.6° | 0.0° |
C1 | C2 | N4 | H1 | 5.2° | 0.1° |
C2 | C1 | N | H5 | 9.5° | 0.0° |
C2 | C3 | C4 | H6 | 180.0° | 180.0° |
C2 | C3 | C4 | C5 | 178.1° | 179.9° |
C2 | C3 | C4 | C20 | 0.7° | 0.0° |
C3 | C2 | N4 | C20 | 1.6° | 0.0° |
C3 | C2 | N4 | H1 | 178.4° | 180.0° |
C3 | C4 | C5 | C20 | 178.8° | 179.9° |
C3 | C4 | C5 | N1 | 7.5° | 0.2° |
C3 | C4 | C5 | N2 | 178.4° | 180.0° |
C3 | C4 | C20 | N3 | 179.2° | 180.0° |
C3 | C4 | C20 | N4 | 1.7° | 0.1° |
C4 | C3 | C2 | N4 | 0.5° | 0.0° |
C4 | C5 | N1 | N2 | 174.1° | 179.8° |
C4 | C5 | N1 | C6 | 172.1° | 180.0° |
C4 | C5 | N2 | C19 | 0.7° | 0.1° |
C5 | C4 | C20 | N3 | 1.6° | 0.1° |
C5 | C4 | C20 | N4 | 177.4° | 180.0° |
C4 | C5 | N1 | H7 | 65.7° | 0.2° |
C5 | C4 | C3 | H6 | 1.9° | 0.1° |
C5 | N1 | C6 | H7 | 122.2° | 179.8° |
C5 | N1 | C6 | C7 | 92.6° | 155.2° |
C5 | N1 | C6 | C16 | 141.7° | 84.8° |
N1 | C5 | N2 | C19 | 173.5° | 179.9° |
N1 | C5 | C4 | C20 | 173.7° | 180.0° |
C5 | N1 | C6 | H | 25.9° | 35.2° |
N1 | C6 | C7 | C16 | 123.2° | 120.0° |
N1 | C6 | C7 | H | 118.9° | 120.0° |
N1 | C6 | C7 | C8 | 119.3° | 39.9° |
N1 | C6 | C7 | C12 | 58.3° | 139.7° |
N1 | C6 | C16 | H | 116.4° | 120.0° |
N1 | C6 | C16 | C17 | 176.7° | 180.0° |
N1 | C6 | C16 | C18 | 60.2° | 60.0° |
C6 | N1 | C5 | N2 | 13.8° | 0.1° |
N1 | C6 | C16 | H17 | 57.9° | 60.0° |
C6 | C7 | C8 | C12 | 177.7° | 179.6° |
C6 | C7 | C8 | C9 | 178.7° | 179.8° |
C6 | C7 | C12 | C11 | 176.7° | 179.9° |
C7 | C6 | C16 | H | 118.1° | 120.0° |
C7 | C6 | C16 | C17 | 51.2° | 60.0° |
C7 | C6 | C16 | C18 | 174.3° | 180.0° |
C7 | C6 | N1 | H7 | 145.2° | 25.0° |
C6 | C7 | C8 | H8 | 1.3° | 0.2° |
C6 | C7 | C12 | H10 | 3.2° | 0.1° |
C7 | C6 | C16 | H17 | 67.6° | 60.0° |
C7 | C8 | C9 | H8 | 180.0° | 180.0° |
C7 | C8 | C9 | C10 | 1.5° | 0.0° |
C8 | C7 | C12 | C11 | 0.9° | 0.3° |
C8 | C7 | C6 | C16 | 117.5° | 80.1° |
C8 | C7 | C6 | H | 0.4° | 160.0° |
C7 | C8 | C9 | H9 | 178.5° | 179.9° |
C8 | C7 | C12 | H10 | 179.1° | 179.7° |
C8 | C9 | C10 | H9 | 180.0° | 179.9° |
C8 | C9 | C10 | C11 | 0.0° | 0.9° |
C9 | C8 | C7 | C12 | 1.0° | 0.6° |
C8 | C9 | C10 | C15 | 178.3° | 179.2° |
C9 | C10 | C11 | C15 | 178.2° | 179.9° |
C9 | C10 | C11 | C12 | 1.9° | 1.2° |
C9 | C10 | C11 | S | 174.5° | 178.7° |
C9 | C10 | C15 | C14 | 153.7° | 156.2° |
C10 | C9 | C8 | H8 | 178.5° | 180.0° |
C9 | C10 | C15 | H15 | 85.9° | 82.7° |
C9 | C10 | C15 | H16 | 33.3° | 35.0° |
C10 | C11 | C12 | S | 176.6° | 179.9° |
C10 | C11 | C12 | C7 | 2.4° | 0.6° |
C10 | C11 | S | O1 | 102.7° | 127.9° |
C10 | C11 | S | O2 | 129.5° | 104.0° |
C10 | C11 | S | C13 | 13.9° | 11.9° |
C11 | C10 | C15 | C14 | 28.1° | 23.7° |
C11 | C10 | C15 | H15 | 92.3° | 97.4° |
C11 | C10 | C15 | H16 | 148.5° | 144.9° |
C11 | C10 | C9 | H9 | 180.0° | 179.2° |
C10 | C11 | C12 | H10 | 177.6° | 179.4° |
C11 | C12 | C7 | H10 | 180.0° | 180.0° |
C12 | C11 | S | O1 | 73.8° | 52.2° |
C12 | C11 | S | O2 | 53.9° | 75.9° |
C12 | C11 | S | C13 | 169.5° | 168.2° |
C12 | C11 | C10 | C15 | 176.3° | 179.0° |
C7 | C12 | C11 | S | 174.2° | 179.3° |
C12 | C7 | C6 | C16 | 64.8° | 100.3° |
C12 | C7 | C6 | H | 177.2° | 19.7° |
C12 | C7 | C8 | H8 | 179.0° | 179.4° |
C11 | S | O1 | O2 | 122.7° | 117.1° |
C11 | S | O1 | C13 | 112.3° | 111.0° |
C11 | S | O2 | C13 | 112.3° | 110.9° |
C11 | S | C13 | C14 | 43.0° | 44.9° |
S | C11 | C10 | C15 | 7.3° | 1.1° |
C11 | S | C13 | H12 | 77.2° | 164.3° |
C11 | S | C13 | H11 | 163.2° | 74.6° |
S | C11 | C12 | H10 | 5.8° | 0.7° |
O1 | S | O2 | C13 | 125.8° | 131.9° |
O1 | S | C13 | C14 | 71.7° | 156.5° |
O1 | S | C13 | H12 | 168.2° | 84.2° |
O1 | S | C13 | H11 | 48.5° | 37.0° |
O2 | S | C13 | C14 | 158.6° | 66.4° |
O2 | S | C13 | H12 | 38.4° | 52.9° |
O2 | S | C13 | H11 | 81.2° | 174.1° |
S | C13 | C14 | H12 | 120.1° | 119.3° |
S | C13 | C14 | H11 | 120.2° | 119.4° |
S | C13 | C14 | C15 | 69.0° | 71.5° |
S | C13 | H12 | H11 | 119.5° | 121.2° |
S | C13 | C14 | H13 | 170.8° | 48.3° |
S | C13 | C14 | H14 | 51.2° | 168.6° |
C13 | C14 | C15 | H13 | 120.1° | 119.9° |
C13 | C14 | C15 | H14 | 120.2° | 119.9° |
C13 | C14 | C15 | C10 | 59.7° | 61.3° |
C14 | C13 | H12 | H11 | 119.5° | 121.3° |
C13 | C14 | C15 | H15 | 60.8° | 59.8° |
C13 | C14 | C15 | H16 | 179.9° | 177.6° |
C13 | C14 | H13 | H14 | 119.5° | 120.2° |
C14 | C15 | C10 | H15 | 120.4° | 121.1° |
C14 | C15 | C10 | H16 | 120.4° | 121.2° |
C15 | C14 | C13 | H12 | 51.1° | 169.1° |
C15 | C14 | C13 | H11 | 170.8° | 47.9° |
C14 | C15 | H15 | H16 | 118.7° | 117.8° |
C15 | C14 | H13 | H14 | 119.5° | 120.2° |
C10 | C15 | H15 | H16 | 118.7° | 117.9° |
C10 | C15 | C14 | H13 | 179.8° | 58.6° |
C10 | C15 | C14 | H14 | 60.5° | 178.9° |
C15 | C10 | C9 | H9 | 1.7° | 0.7° |
C6 | C16 | C17 | C18 | 123.8° | 120.0° |
C6 | C16 | C17 | H17 | 118.7° | 120.0° |
C6 | C16 | C18 | H17 | 118.0° | 120.1° |
C16 | C6 | N1 | H7 | 19.5° | 95.0° |
C6 | C16 | C17 | H19 | 180.0° | 60.0° |
C6 | C16 | C17 | H20 | 60.0° | 180.0° |
C6 | C16 | C17 | H18 | 60.0° | 60.0° |
C6 | C16 | C18 | H21 | 180.0° | 60.0° |
C6 | C16 | C18 | H23 | 60.0° | 60.0° |
C6 | C16 | C18 | H22 | 60.0° | 180.0° |
C17 | C16 | C18 | H17 | 117.4° | 119.9° |
C17 | C16 | C6 | H | 66.9° | 60.0° |
C16 | C17 | H19 | H20 | 120.0° | 120.1° |
C16 | C17 | H19 | H18 | 120.0° | 120.0° |
C16 | C17 | H20 | H18 | 120.0° | 120.0° |
C17 | C16 | C18 | H21 | 55.5° | 60.0° |
C17 | C16 | C18 | H23 | 64.5° | 180.0° |
C17 | C16 | C18 | H22 | 175.5° | 60.0° |
C18 | C16 | C6 | H | 56.2° | 60.0° |
C18 | C16 | C17 | H19 | 56.2° | 60.0° |
C18 | C16 | C17 | H20 | 176.2° | 60.0° |
C18 | C16 | C17 | H18 | 63.8° | 180.0° |
C16 | C18 | H21 | H23 | 120.0° | 120.0° |
C16 | C18 | H21 | H22 | 120.0° | 120.0° |
C16 | C18 | H23 | H22 | 120.0° | 120.0° |
C5 | N2 | C19 | N3 | 1.0° | 0.0° |
N2 | C5 | C4 | C20 | 0.3° | 0.1° |
N2 | C5 | N1 | H7 | 108.4° | 179.6° |
C5 | N2 | C19 | H24 | 179.0° | 179.9° |
N2 | C19 | N3 | H24 | 180.0° | 179.9° |
N2 | C19 | N3 | C20 | 2.7° | 0.0° |
C19 | N3 | C20 | C4 | 2.9° | 0.0° |
C19 | N3 | C20 | N4 | 176.0° | 180.0° |
N3 | C20 | C4 | N4 | 179.1° | 179.9° |
N3 | C20 | N4 | C2 | 178.9° | 180.0° |
C20 | N3 | C19 | H24 | 177.3° | 179.9° |
N3 | C20 | N4 | H1 | 1.1° | 0.1° |
C4 | C20 | N4 | C2 | 2.0° | 0.1° |
C20 | C4 | C3 | H6 | 179.3° | 180.0° |
C4 | C20 | N4 | H1 | 178.0° | 180.0° |
C20 | N4 | C2 | H1 | 180.0° | 179.9° |
N4 | C2 | C3 | H6 | 179.5° | 180.0° |
H7 | N1 | C6 | H | 96.3° | 145.0° |
H | C6 | C16 | H17 | 174.3° | 180.0° |
H8 | C8 | C9 | H9 | 1.5° | 0.0° |
H12 | C13 | C14 | H13 | 69.0° | 71.0° |
H12 | C13 | C14 | H14 | 171.3° | 49.3° |
H11 | C13 | C14 | H13 | 50.6° | 167.7° |
H11 | C13 | C14 | H14 | 69.1° | 72.0° |
H15 | C15 | C14 | H13 | 59.4° | 179.7° |
H15 | C15 | C14 | H14 | 179.1° | 60.0° |
H16 | C15 | C14 | H13 | 59.8° | 62.6° |
H16 | C15 | C14 | H14 | 59.9° | 57.7° |
H19 | C17 | H20 | H18 | 120.0° | 120.0° |
H19 | C17 | C16 | H17 | 61.3° | 180.0° |
H20 | C17 | C16 | H17 | 58.7° | 59.9° |
H18 | C17 | C16 | H17 | 178.7° | 60.1° |
H17 | C16 | C18 | H21 | 62.0° | 179.9° |
H17 | C16 | C18 | H23 | 178.0° | 60.0° |
H17 | C16 | C18 | H22 | 58.0° | 59.9° |
H21 | C18 | H23 | H22 | 120.0° | 120.0° |
H5 | N | C | H4 | 0.0° | 120.0° |
H5 | N | C | H2 | 120.0° | 0.0° |
H5 | N | C | H3 | 120.0° | 120.0° |
H4 | C | H2 | H3 | 120.0° | 119.9° |