A1AMF
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C | N | sing | 1.47Å | 1.45Å | |
N | C1 | sing | 1.35Å | 1.33Å | |
O | C1 | doub | 1.22Å | 1.23Å | |
C1 | C2 | sing | 1.47Å | 1.48Å | |
C2 | C3 | doub | 1.36Å | 1.38Å | Aromatic |
C3 | N1 | sing | 1.36Å | 1.37Å | Aromatic |
N1 | C4 | sing | 1.37Å | 1.37Å | Aromatic |
C4 | N2 | doub | 1.33Å | 1.34Å | Aromatic |
N2 | C5 | sing | 1.32Å | 1.34Å | Aromatic |
C5 | N3 | doub | 1.32Å | 1.33Å | Aromatic |
N3 | C6 | sing | 1.33Å | 1.36Å | Aromatic |
C6 | N4 | sing | 1.38Å | 1.37Å | |
N4 | C7 | sing | 1.47Å | 1.46Å | |
C7 | C8 | sing | 1.51Å | 1.52Å | |
C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
C10 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
C11 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
C13 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
C8 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
C12 | S | sing | 1.77Å | 1.72Å | |
O1 | S | doub | 1.42Å | 1.44Å | |
S | O2 | doub | 1.42Å | 1.43Å | |
C14 | S | sing | 1.82Å | 1.76Å | |
C15 | C14 | sing | 1.54Å | 1.52Å | |
C16 | C15 | sing | 1.52Å | 1.53Å | |
C11 | C16 | sing | 1.50Å | 1.51Å | |
C17 | C7 | sing | 1.53Å | 1.55Å | |
C18 | C17 | sing | 1.53Å | 1.55Å | |
C19 | C17 | sing | 1.53Å | 1.53Å | |
C20 | C6 | doub | 1.40Å | 1.43Å | Aromatic |
C2 | C20 | sing | 1.47Å | 1.45Å | Aromatic |
C4 | C20 | sing | 1.40Å | 1.40Å | Aromatic |
N1 | H | sing | 0.97Å | 1.00Å | |
C5 | H7 | sing | 1.08Å | 1.08Å | |
C7 | H1 | sing | 1.09Å | 1.10Å | |
C10 | H10 | sing | 1.08Å | 1.08Å | |
C13 | H11 | sing | 1.08Å | 1.08Å | |
C15 | H14 | sing | 1.09Å | 1.10Å | |
C15 | H15 | sing | 1.09Å | 1.10Å | |
C17 | H18 | sing | 1.09Å | 1.10Å | |
C14 | H12 | sing | 1.09Å | 1.10Å | |
C14 | H13 | sing | 1.09Å | 1.10Å | |
C16 | H16 | sing | 1.09Å | 1.10Å | |
C16 | H17 | sing | 1.09Å | 1.10Å | |
C9 | H9 | sing | 1.08Å | 1.08Å | |
C19 | H23 | sing | 1.09Å | 1.10Å | |
C19 | H22 | sing | 1.09Å | 1.10Å | |
C19 | H24 | sing | 1.09Å | 1.10Å | |
C18 | H20 | sing | 1.09Å | 1.10Å | |
C18 | H21 | sing | 1.09Å | 1.10Å | |
C18 | H19 | sing | 1.09Å | 1.10Å | |
N4 | H8 | sing | 0.97Å | 1.00Å | |
C3 | H6 | sing | 1.08Å | 1.08Å | |
N | H5 | sing | 0.97Å | 1.00Å | |
C | H3 | sing | 1.09Å | 1.10Å | |
C | H2 | sing | 1.09Å | 1.10Å | |
C | H4 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C | N | C1 | 121.6° | 120.0° |
C | N | H5 | 119.2° | 120.0° |
N | C | H3 | 109.5° | 109.5° |
N | C | H2 | 109.4° | 109.5° |
N | C | H4 | 109.5° | 109.4° |
N | C1 | O | 122.2° | 120.0° |
N | C1 | C2 | 116.3° | 120.0° |
C1 | N | H5 | 119.2° | 120.0° |
O | C1 | C2 | 121.5° | 120.0° |
C1 | C2 | C3 | 126.4° | 126.8° |
C1 | C2 | C20 | 127.6° | 126.9° |
C2 | C3 | N1 | 110.2° | 109.7° |
C3 | C2 | C20 | 106.0° | 106.3° |
C2 | C3 | H6 | 124.9° | 125.2° |
C3 | N1 | C4 | 108.6° | 110.5° |
C3 | N1 | H | 125.7° | 124.8° |
N1 | C3 | H6 | 124.9° | 125.1° |
N1 | C4 | N2 | 125.3° | 134.0° |
N1 | C4 | C20 | 108.8° | 107.4° |
C4 | N1 | H | 125.7° | 124.7° |
C4 | N2 | C5 | 113.0° | 120.7° |
N2 | C4 | C20 | 125.8° | 118.5° |
N2 | C5 | N3 | 128.6° | 122.6° |
N2 | C5 | H7 | 115.7° | 118.7° |
C5 | N3 | C6 | 117.4° | 120.9° |
N3 | C5 | H7 | 115.7° | 118.7° |
N3 | C6 | N4 | 118.9° | 120.8° |
N3 | C6 | C20 | 120.1° | 118.4° |
C6 | N4 | C7 | 126.4° | 120.0° |
N4 | C6 | C20 | 120.9° | 120.8° |
C6 | N4 | H8 | 105.1° | 120.0° |
N4 | C7 | C8 | 112.8° | 109.4° |
N4 | C7 | C17 | 109.7° | 109.5° |
N4 | C7 | H1 | 107.8° | 109.4° |
C7 | N4 | H8 | 105.1° | 120.0° |
C7 | C8 | C9 | 120.8° | 120.3° |
C7 | C8 | C13 | 120.8° | 120.2° |
C8 | C7 | C17 | 112.3° | 109.5° |
C8 | C7 | H1 | 107.1° | 109.5° |
C8 | C9 | C10 | 121.0° | 119.9° |
C9 | C8 | C13 | 118.2° | 119.5° |
C8 | C9 | H9 | 119.5° | 120.0° |
C9 | C10 | C11 | 121.9° | 121.0° |
C9 | C10 | H10 | 119.0° | 119.5° |
C10 | C9 | H9 | 119.5° | 120.1° |
C10 | C11 | C12 | 116.5° | 118.8° |
C10 | C11 | C16 | 119.9° | 116.5° |
C11 | C10 | H10 | 119.0° | 119.6° |
C11 | C12 | C13 | 121.5° | 120.2° |
C11 | C12 | S | 123.1° | 121.9° |
C12 | C11 | C16 | 123.5° | 124.6° |
C12 | C13 | C8 | 120.9° | 120.6° |
C13 | C12 | S | 115.3° | 117.9° |
C12 | C13 | H11 | 119.6° | 119.6° |
C8 | C13 | H11 | 119.6° | 119.8° |
C12 | S | O1 | 108.1° | 104.4° |
C12 | S | O2 | 109.0° | 104.4° |
C12 | S | C14 | 103.3° | 103.7° |
O1 | S | O2 | 117.4° | 121.1° |
O1 | S | C14 | 108.3° | 110.8° |
O2 | S | C14 | 109.7° | 110.6° |
S | C14 | C15 | 111.2° | 107.1° |
S | C14 | H12 | 109.0° | 110.0° |
S | C14 | H13 | 109.1° | 109.9° |
C14 | C15 | C16 | 110.1° | 109.3° |
C14 | C15 | H14 | 109.3° | 109.5° |
C14 | C15 | H15 | 109.3° | 109.6° |
C15 | C14 | H12 | 109.0° | 110.0° |
C15 | C14 | H13 | 109.0° | 109.9° |
C15 | C16 | C11 | 114.0° | 113.9° |
C16 | C15 | H14 | 109.3° | 109.3° |
C16 | C15 | H15 | 109.4° | 109.6° |
C15 | C16 | H16 | 108.3° | 108.7° |
C15 | C16 | H17 | 108.3° | 108.5° |
C11 | C16 | H16 | 108.3° | 108.9° |
C11 | C16 | H17 | 108.3° | 108.2° |
C7 | C17 | C18 | 111.5° | 109.5° |
C7 | C17 | C19 | 111.5° | 109.4° |
C17 | C7 | H1 | 106.8° | 109.5° |
C7 | C17 | H18 | 107.6° | 109.5° |
C18 | C17 | C19 | 110.7° | 109.5° |
C18 | C17 | H18 | 107.5° | 109.5° |
C17 | C18 | H20 | 109.5° | 109.5° |
C17 | C18 | H21 | 109.5° | 109.4° |
C17 | C18 | H19 | 109.5° | 109.5° |
C19 | C17 | H18 | 107.8° | 109.5° |
C17 | C19 | H23 | 109.5° | 109.5° |
C17 | C19 | H22 | 109.5° | 109.4° |
C17 | C19 | H24 | 109.5° | 109.5° |
C6 | C20 | C2 | 138.6° | 135.1° |
C6 | C20 | C4 | 115.0° | 118.8° |
C2 | C20 | C4 | 106.4° | 106.1° |
H14 | C15 | H15 | 109.5° | 109.5° |
H12 | C14 | H13 | 109.5° | 110.0° |
H16 | C16 | H17 | 109.5° | 108.5° |
H23 | C19 | H22 | 109.4° | 109.5° |
H23 | C19 | H24 | 109.4° | 109.5° |
H22 | C19 | H24 | 109.5° | 109.4° |
H20 | C18 | H21 | 109.5° | 109.4° |
H20 | C18 | H19 | 109.5° | 109.5° |
H21 | C18 | H19 | 109.5° | 109.5° |
H3 | C | H2 | 109.5° | 109.5° |
H3 | C | H4 | 109.5° | 109.5° |
H2 | C | H4 | 109.5° | 109.5° |
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 | 10.2° | 0.0° |
C | N | C1 | C2 | 167.3° | 180.0° |
N | C | H3 | H2 | 120.0° | 120.0° |
N | C | H3 | H4 | 120.0° | 120.0° |
N | C | H2 | H4 | 120.0° | 120.0° |
N | C1 | O | C2 | 177.4° | 179.9° |
N | C1 | C2 | C3 | 10.8° | 36.2° |
N | C1 | C2 | C20 | 167.0° | 143.4° |
C1 | N | C | H3 | 180.0° | 60.0° |
C1 | N | C | H2 | 60.0° | 60.0° |
C1 | N | C | H4 | 60.0° | 180.0° |
O | C1 | C2 | C3 | 166.8° | 143.9° |
O | C1 | C2 | C20 | 15.4° | 36.5° |
O | C1 | N | H5 | 169.8° | 180.0° |
C1 | C2 | C3 | C20 | 178.2° | 179.7° |
C1 | C2 | C3 | N1 | 177.7° | 180.0° |
C1 | C2 | C20 | C6 | 1.6° | 0.1° |
C1 | C2 | C20 | C4 | 177.9° | 179.9° |
C1 | C2 | C3 | H6 | 2.3° | 0.2° |
C2 | C1 | N | H5 | 12.7° | 0.1° |
C2 | C3 | N1 | H6 | 180.0° | 179.7° |
C2 | C3 | N1 | C4 | 0.6° | 0.4° |
C3 | C2 | C20 | C6 | 176.6° | 179.8° |
C3 | C2 | C20 | C4 | 0.3° | 0.2° |
C2 | C3 | N1 | H | 179.4° | 179.9° |
C3 | N1 | C4 | H | 180.0° | 179.7° |
C3 | N1 | C4 | N2 | 177.2° | 179.8° |
N1 | C3 | C2 | C20 | 0.5° | 0.4° |
C3 | N1 | C4 | C20 | 0.4° | 0.3° |
N1 | C4 | N2 | C20 | 176.3° | 179.9° |
N1 | C4 | N2 | C5 | 178.5° | 180.0° |
N1 | C4 | C20 | C6 | 177.2° | 180.0° |
N1 | C4 | C20 | C2 | 0.1° | 0.0° |
C4 | N1 | C3 | H6 | 179.4° | 179.9° |
C4 | N2 | C5 | N3 | 1.9° | 0.1° |
N2 | C4 | C20 | C6 | 0.4° | 0.0° |
N2 | C4 | C20 | C2 | 176.9° | 180.0° |
N2 | C4 | N1 | H | 2.8° | 0.1° |
C4 | N2 | C5 | H7 | 178.1° | 179.9° |
N2 | C5 | N3 | H7 | 180.0° | 180.0° |
N2 | C5 | N3 | C6 | 0.3° | 0.0° |
C5 | N2 | C4 | C20 | 2.2° | 0.1° |
C5 | N3 | C6 | N4 | 175.8° | 180.0° |
C5 | N3 | C6 | C20 | 2.2° | 0.0° |
N3 | C6 | N4 | C20 | 178.0° | 180.0° |
N3 | C6 | N4 | C7 | 12.3° | 5.5° |
N3 | C6 | C20 | C2 | 178.0° | 180.0° |
N3 | C6 | C20 | C4 | 1.9° | 0.0° |
C6 | N3 | C5 | H7 | 179.7° | 180.0° |
N3 | C6 | N4 | H8 | 110.0° | 174.4° |
C6 | N4 | C7 | H8 | 122.3° | 179.9° |
C6 | N4 | C7 | C8 | 97.3° | 155.0° |
C6 | N4 | C7 | C17 | 136.7° | 85.0° |
N4 | C6 | C20 | C2 | 0.0° | 0.0° |
N4 | C6 | C20 | C4 | 176.1° | 180.0° |
C6 | N4 | C7 | H1 | 20.8° | 35.1° |
N4 | C7 | C8 | C17 | 124.6° | 120.0° |
N4 | C7 | C8 | H1 | 118.5° | 119.9° |
N4 | C7 | C8 | C9 | 121.5° | 40.1° |
N4 | C7 | C8 | C13 | 53.1° | 140.3° |
N4 | C7 | C17 | H1 | 116.6° | 120.0° |
N4 | C7 | C17 | C18 | 59.5° | 175.0° |
N4 | C7 | C17 | C19 | 176.1° | 65.0° |
C7 | N4 | C6 | C20 | 169.6° | 174.5° |
N4 | C7 | C17 | H18 | 58.1° | 55.0° |
C7 | C8 | C9 | C13 | 174.8° | 179.7° |
C7 | C8 | C9 | C10 | 176.0° | 179.6° |
C7 | C8 | C13 | C12 | 176.1° | 180.0° |
C8 | C7 | C17 | H1 | 117.1° | 120.1° |
C8 | C7 | C17 | C18 | 174.1° | 65.0° |
C8 | C7 | C17 | C19 | 49.8° | 55.0° |
C7 | C8 | C13 | H11 | 3.9° | 0.1° |
C8 | C7 | C17 | H18 | 68.2° | 175.0° |
C7 | C8 | C9 | H9 | 4.0° | 0.5° |
C8 | C7 | N4 | H8 | 140.5° | 25.1° |
C8 | C9 | C10 | H9 | 180.0° | 180.0° |
C8 | C9 | C10 | C11 | 0.2° | 0.0° |
C9 | C8 | C13 | C12 | 1.3° | 0.3° |
C9 | C8 | C7 | C17 | 113.9° | 80.0° |
C9 | C8 | C7 | H1 | 3.0° | 160.0° |
C8 | C9 | C10 | H10 | 179.8° | 179.7° |
C9 | C8 | C13 | H11 | 178.7° | 179.7° |
C9 | C10 | C11 | H10 | 180.0° | 179.7° |
C9 | C10 | C11 | C12 | 1.4° | 0.6° |
C10 | C9 | C8 | C13 | 1.2° | 0.1° |
C9 | C10 | C11 | C16 | 175.2° | 178.4° |
C10 | C11 | C12 | C16 | 176.4° | 178.9° |
C10 | C11 | C12 | C13 | 1.2° | 1.0° |
C10 | C11 | C12 | S | 176.8° | 178.2° |
C10 | C11 | C16 | C15 | 159.5° | 156.2° |
C10 | C11 | C16 | H16 | 79.8° | 34.8° |
C10 | C11 | C16 | H17 | 38.8° | 83.0° |
C11 | C10 | C9 | H9 | 179.8° | 180.0° |
C11 | C12 | C13 | S | 178.2° | 179.2° |
C11 | C12 | C13 | C8 | 0.1° | 0.9° |
C11 | C12 | S | O1 | 98.2° | 129.0° |
C11 | C12 | S | O2 | 133.1° | 102.9° |
C11 | C12 | S | C14 | 16.4° | 13.0° |
C12 | C11 | C16 | C15 | 24.2° | 24.9° |
C12 | C11 | C10 | H10 | 178.6° | 179.1° |
C11 | C12 | C13 | H11 | 179.9° | 179.2° |
C12 | C11 | C16 | H16 | 96.4° | 146.3° |
C12 | C11 | C16 | H17 | 144.9° | 95.9° |
C12 | C13 | C8 | H11 | 180.0° | 180.0° |
C13 | C12 | S | O1 | 80.0° | 51.7° |
C13 | C12 | S | O2 | 48.7° | 76.3° |
C13 | C12 | S | C14 | 165.4° | 167.8° |
C13 | C12 | C11 | C16 | 175.2° | 177.9° |
C8 | C13 | C12 | S | 178.3° | 178.4° |
C13 | C8 | C7 | C17 | 71.5° | 99.7° |
C13 | C8 | C7 | H1 | 171.6° | 20.4° |
C13 | C8 | C9 | H9 | 178.8° | 179.9° |
C12 | S | O1 | O2 | 123.8° | 117.0° |
C12 | S | O1 | C14 | 111.3° | 111.0° |
C12 | S | O2 | C14 | 112.4° | 110.9° |
C12 | S | C14 | C15 | 45.9° | 44.9° |
S | C12 | C11 | C16 | 6.8° | 2.9° |
S | C12 | C13 | H11 | 1.7° | 1.6° |
C12 | S | C14 | H12 | 74.3° | 74.5° |
C12 | S | C14 | H13 | 166.2° | 164.3° |
O1 | S | O2 | C14 | 124.2° | 132.1° |
O1 | S | C14 | C15 | 68.6° | 156.4° |
O1 | S | C14 | H12 | 171.1° | 36.9° |
O1 | S | C14 | H13 | 51.7° | 84.3° |
O2 | S | C14 | C15 | 162.0° | 66.5° |
O2 | S | C14 | H12 | 41.8° | 174.1° |
O2 | S | C14 | H13 | 77.7° | 52.9° |
S | C14 | C15 | H12 | 120.2° | 119.5° |
S | C14 | C15 | H13 | 120.3° | 119.4° |
S | C14 | C15 | C16 | 68.0° | 71.1° |
S | C14 | C15 | H14 | 171.9° | 48.6° |
S | C14 | C15 | H15 | 52.1° | 168.7° |
S | C14 | H12 | H13 | 119.2° | 121.2° |
C14 | C15 | C16 | H14 | 120.1° | 119.8° |
C14 | C15 | C16 | H15 | 120.1° | 120.1° |
C14 | C15 | C16 | C11 | 55.3° | 61.3° |
C14 | C15 | H14 | H15 | 119.7° | 120.2° |
C15 | C14 | H12 | H13 | 119.2° | 121.1° |
C14 | C15 | C16 | H16 | 65.4° | 177.1° |
C14 | C15 | C16 | H17 | 176.0° | 59.3° |
C15 | C16 | C11 | H16 | 120.7° | 121.4° |
C15 | C16 | C11 | H17 | 120.7° | 120.8° |
C16 | C15 | H14 | H15 | 119.8° | 120.1° |
C16 | C15 | C14 | H12 | 52.2° | 48.3° |
C16 | C15 | C14 | H13 | 171.7° | 169.5° |
C15 | C16 | H16 | H17 | 117.9° | 117.9° |
C16 | C11 | C10 | H10 | 4.9° | 1.8° |
C11 | C16 | C15 | H14 | 175.4° | 58.5° |
C11 | C16 | C15 | H15 | 64.8° | 178.6° |
C11 | C16 | H16 | H17 | 117.9° | 117.5° |
C7 | C17 | C18 | C19 | 124.8° | 120.0° |
C7 | C17 | C18 | H18 | 117.7° | 120.0° |
C7 | C17 | C19 | H18 | 117.9° | 120.0° |
C7 | C17 | C19 | H23 | 180.0° | 60.0° |
C7 | C17 | C19 | H22 | 60.0° | 180.0° |
C7 | C17 | C19 | H24 | 60.0° | 60.0° |
C7 | C17 | C18 | H20 | 180.0° | 60.0° |
C7 | C17 | C18 | H21 | 60.0° | 180.0° |
C7 | C17 | C18 | H19 | 60.0° | 60.0° |
C17 | C7 | N4 | H8 | 14.4° | 94.9° |
C18 | C17 | C19 | H18 | 117.3° | 120.1° |
C18 | C17 | C7 | H1 | 57.0° | 55.0° |
C18 | C17 | C19 | H23 | 55.2° | 60.0° |
C18 | C17 | C19 | H22 | 175.2° | 60.0° |
C18 | C17 | C19 | H24 | 64.8° | 180.0° |
C17 | C18 | H20 | H21 | 120.0° | 120.0° |
C17 | C18 | H20 | H19 | 120.0° | 120.0° |
C17 | C18 | H21 | H19 | 120.0° | 120.0° |
C19 | C17 | C7 | H1 | 67.3° | 175.0° |
C17 | C19 | H23 | H22 | 120.0° | 120.0° |
C17 | C19 | H23 | H24 | 120.0° | 120.0° |
C17 | C19 | H22 | H24 | 120.0° | 120.0° |
C19 | C17 | C18 | H20 | 55.2° | 180.0° |
C19 | C17 | C18 | H21 | 64.8° | 60.0° |
C19 | C17 | C18 | H19 | 175.2° | 60.0° |
C6 | C20 | C2 | C4 | 176.3° | 180.0° |
C20 | C6 | N4 | H8 | 68.1° | 5.6° |
C20 | C2 | C3 | H6 | 179.5° | 179.9° |
C20 | C4 | N1 | H | 179.6° | 180.0° |
H | N1 | C3 | H6 | 0.6° | 0.2° |
H1 | C7 | C17 | H18 | 174.7° | 65.0° |
H1 | C7 | N4 | H8 | 101.5° | 145.0° |
H10 | C10 | C9 | H9 | 0.2° | 0.3° |
H14 | C15 | C14 | H12 | 67.9° | 168.0° |
H14 | C15 | C14 | H13 | 51.6° | 70.8° |
H14 | C15 | C16 | H16 | 54.7° | 63.1° |
H14 | C15 | C16 | H17 | 64.0° | 179.1° |
H15 | C15 | C14 | H12 | 172.3° | 71.8° |
H15 | C15 | C14 | H13 | 68.2° | 49.4° |
H15 | C15 | C16 | H16 | 174.5° | 57.0° |
H15 | C15 | C16 | H17 | 55.9° | 60.8° |
H18 | C17 | C19 | H23 | 62.1° | 180.0° |
H18 | C17 | C19 | H22 | 57.8° | 60.0° |
H18 | C17 | C19 | H24 | 177.9° | 59.9° |
H18 | C17 | C18 | H20 | 62.3° | 60.0° |
H18 | C17 | C18 | H21 | 177.7° | 60.0° |
H18 | C17 | C18 | H19 | 57.7° | 180.0° |
H23 | C19 | H22 | H24 | 120.0° | 120.0° |
H20 | C18 | H21 | H19 | 120.0° | 120.0° |
H5 | N | C | H3 | 0.0° | 120.0° |
H5 | N | C | H2 | 120.0° | 120.0° |
H5 | N | C | H4 | 120.0° | 0.0° |
H3 | C | H2 | H4 | 120.0° | 120.0° |