A1AMK
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C | C1 | sing | 1.53Å | 1.52Å | |
C1 | N | sing | 1.46Å | 1.48Å | |
N | C2 | sing | 1.35Å | 1.34Å | |
O | C2 | doub | 1.22Å | 1.24Å | |
C2 | C3 | sing | 1.47Å | 1.49Å | |
C3 | C4 | doub | 1.36Å | 1.38Å | Aromatic |
C4 | C5 | sing | 1.41Å | 1.43Å | Aromatic |
C5 | C6 | doub | 1.41Å | 1.41Å | Aromatic |
C6 | N1 | sing | 1.38Å | 1.35Å | |
N1 | C7 | sing | 1.46Å | 1.46Å | |
C7 | C8 | sing | 1.51Å | 1.52Å | |
C8 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
C10 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
C11 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
C8 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
C12 | S | sing | 1.77Å | 1.70Å | |
O1 | S | doub | 1.42Å | 1.43Å | |
S | O2 | doub | 1.42Å | 1.43Å | |
C14 | S | sing | 1.82Å | 1.75Å | |
C15 | C14 | sing | 1.54Å | 1.48Å | |
O3 | C15 | sing | 1.42Å | 1.43Å | |
C11 | O3 | sing | 1.35Å | 1.38Å | |
C16 | C7 | sing | 1.53Å | 1.55Å | |
C17 | C16 | sing | 1.53Å | 1.55Å | |
C18 | C16 | sing | 1.53Å | 1.52Å | |
N2 | C6 | sing | 1.33Å | 1.35Å | Aromatic |
C19 | N2 | doub | 1.32Å | 1.33Å | Aromatic |
N3 | C19 | sing | 1.32Å | 1.33Å | Aromatic |
C20 | N3 | doub | 1.33Å | 1.35Å | Aromatic |
C5 | C20 | sing | 1.41Å | 1.40Å | Aromatic |
N4 | C20 | sing | 1.37Å | 1.37Å | Aromatic |
C3 | N4 | sing | 1.38Å | 1.39Å | Aromatic |
N1 | H9 | sing | 0.97Å | 1.00Å | |
C4 | H8 | sing | 1.08Å | 1.08Å | |
C7 | H | sing | 1.09Å | 1.10Å | |
C10 | H11 | sing | 1.08Å | 1.08Å | |
C13 | H12 | sing | 1.08Å | 1.08Å | |
C15 | H15 | sing | 1.09Å | 1.10Å | |
C15 | H16 | sing | 1.09Å | 1.10Å | |
C17 | H18 | sing | 1.09Å | 1.10Å | |
C17 | H20 | sing | 1.09Å | 1.10Å | |
C17 | H19 | sing | 1.09Å | 1.10Å | |
C14 | H13 | sing | 1.09Å | 1.10Å | |
C14 | H14 | sing | 1.09Å | 1.10Å | |
C9 | H10 | sing | 1.08Å | 1.08Å | |
C16 | H17 | sing | 1.09Å | 1.10Å | |
C18 | H22 | sing | 1.09Å | 1.10Å | |
C18 | H21 | sing | 1.09Å | 1.10Å | |
C18 | H23 | sing | 1.09Å | 1.10Å | |
C19 | H24 | sing | 1.08Å | 1.08Å | |
N4 | H1 | sing | 0.97Å | 1.00Å | |
N | H7 | sing | 0.97Å | 1.00Å | |
C1 | H6 | sing | 1.09Å | 1.10Å | |
C1 | H5 | sing | 1.09Å | 1.10Å | |
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 | C1 | N | 111.9° | 109.5° |
C | C1 | H6 | 108.8° | 109.4° |
C | C1 | H5 | 108.8° | 109.5° |
C1 | C | H4 | 109.5° | 109.5° |
C1 | C | H2 | 109.4° | 109.5° |
C1 | C | H3 | 109.5° | 109.5° |
C1 | N | C2 | 122.9° | 120.0° |
C1 | N | H7 | 118.5° | 120.0° |
N | C1 | H6 | 108.9° | 109.5° |
N | C1 | H5 | 108.9° | 109.5° |
N | C2 | O | 122.6° | 120.0° |
N | C2 | C3 | 117.7° | 120.0° |
C2 | N | H7 | 118.5° | 120.0° |
O | C2 | C3 | 119.8° | 120.0° |
C2 | C3 | C4 | 128.9° | 125.6° |
C2 | C3 | N4 | 122.0° | 125.5° |
C3 | C4 | C5 | 107.0° | 107.6° |
C4 | C3 | N4 | 109.1° | 109.0° |
C3 | C4 | H8 | 126.5° | 126.2° |
C4 | C5 | C6 | 136.4° | 134.5° |
C4 | C5 | C20 | 107.0° | 107.1° |
C5 | C4 | H8 | 126.5° | 126.2° |
C5 | C6 | N1 | 121.4° | 120.8° |
C5 | C6 | N2 | 118.8° | 118.3° |
C6 | C5 | C20 | 116.4° | 118.4° |
C6 | N1 | C7 | 125.6° | 120.0° |
N1 | C6 | N2 | 119.8° | 120.8° |
C6 | N1 | H9 | 105.3° | 120.0° |
N1 | C7 | C8 | 111.5° | 109.5° |
N1 | C7 | C16 | 109.2° | 109.5° |
C7 | N1 | H9 | 105.3° | 120.0° |
N1 | C7 | H | 108.0° | 109.5° |
C7 | C8 | C9 | 120.8° | 120.2° |
C7 | C8 | C13 | 120.9° | 120.2° |
C8 | C7 | C16 | 113.6° | 109.5° |
C8 | C7 | H | 107.3° | 109.5° |
C8 | C9 | C10 | 121.0° | 120.2° |
C9 | C8 | C13 | 118.2° | 119.6° |
C8 | C9 | H10 | 119.5° | 119.9° |
C9 | C10 | C11 | 120.8° | 120.5° |
C9 | C10 | H11 | 119.6° | 119.7° |
C10 | C9 | H10 | 119.5° | 119.9° |
C10 | C11 | C12 | 119.1° | 118.9° |
C10 | C11 | O3 | 114.4° | 117.6° |
C11 | C10 | H11 | 119.6° | 119.8° |
C11 | C12 | C13 | 119.6° | 120.5° |
C11 | C12 | S | 121.7° | 120.4° |
C12 | C11 | O3 | 126.5° | 123.5° |
C12 | C13 | C8 | 121.3° | 120.3° |
C13 | C12 | S | 118.6° | 119.0° |
C12 | C13 | H12 | 119.4° | 119.9° |
C8 | C13 | H12 | 119.3° | 119.8° |
C12 | S | O1 | 106.8° | 104.6° |
C12 | S | O2 | 108.7° | 104.5° |
C12 | S | C14 | 102.8° | 102.9° |
O1 | S | O2 | 118.0° | 121.2° |
O1 | S | C14 | 108.3° | 110.8° |
O2 | S | C14 | 111.1° | 110.7° |
S | C14 | C15 | 120.2° | 106.9° |
S | C14 | H13 | 106.7° | 110.0° |
S | C14 | H14 | 106.8° | 110.0° |
C14 | C15 | O3 | 114.4° | 109.2° |
C14 | C15 | H15 | 108.2° | 109.5° |
C14 | C15 | H16 | 108.2° | 109.6° |
C15 | C14 | H13 | 106.7° | 109.9° |
C15 | C14 | H14 | 106.7° | 110.0° |
C15 | O3 | C11 | 120.0° | 122.3° |
O3 | C15 | H15 | 108.2° | 109.3° |
O3 | C15 | H16 | 108.2° | 109.7° |
C7 | C16 | C17 | 111.3° | 109.5° |
C7 | C16 | C18 | 111.9° | 109.5° |
C16 | C7 | H | 106.9° | 109.5° |
C7 | C16 | H17 | 107.6° | 109.5° |
C17 | C16 | C18 | 110.1° | 109.4° |
C16 | C17 | H18 | 109.5° | 109.5° |
C16 | C17 | H20 | 109.5° | 109.5° |
C16 | C17 | H19 | 109.4° | 109.5° |
C17 | C16 | H17 | 107.7° | 109.5° |
C18 | C16 | H17 | 108.0° | 109.4° |
C16 | C18 | H22 | 109.5° | 109.5° |
C16 | C18 | H21 | 109.5° | 109.4° |
C16 | C18 | H23 | 109.5° | 109.5° |
C6 | N2 | C19 | 117.9° | 121.1° |
N2 | C19 | N3 | 129.4° | 122.8° |
N2 | C19 | H24 | 115.3° | 118.6° |
C19 | N3 | C20 | 111.8° | 120.8° |
N3 | C19 | H24 | 115.3° | 118.6° |
N3 | C20 | C5 | 125.6° | 118.6° |
N3 | C20 | N4 | 125.9° | 134.0° |
C5 | C20 | N4 | 108.5° | 107.4° |
C20 | N4 | C3 | 108.4° | 108.9° |
C20 | N4 | H1 | 125.8° | 125.5° |
C3 | N4 | H1 | 125.8° | 125.5° |
H15 | C15 | H16 | 109.5° | 109.5° |
H18 | C17 | H20 | 109.5° | 109.4° |
H18 | C17 | H19 | 109.5° | 109.5° |
H20 | C17 | H19 | 109.5° | 109.5° |
H13 | C14 | H14 | 109.5° | 110.0° |
H22 | C18 | H21 | 109.5° | 109.5° |
H22 | C18 | H23 | 109.5° | 109.5° |
H21 | C18 | H23 | 109.5° | 109.4° |
H6 | C1 | H5 | 109.4° | 109.5° |
H4 | C | H2 | 109.5° | 109.5° |
H4 | C | H3 | 109.5° | 109.5° |
H2 | C | H3 | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C | C1 | N | H6 | 120.4° | 119.9° |
C | C1 | N | H5 | 120.4° | 120.0° |
C | C1 | N | C2 | 77.0° | 180.0° |
C | C1 | N | H7 | 103.0° | 0.0° |
C | C1 | H6 | H5 | 118.8° | 120.0° |
C1 | C | H4 | H2 | 120.0° | 120.0° |
C1 | C | H4 | H3 | 120.0° | 120.0° |
C1 | C | H2 | H3 | 119.9° | 120.0° |
C1 | N | C2 | H7 | 180.0° | 180.0° |
C1 | N | C2 | O | 7.3° | 0.0° |
C1 | N | C2 | C3 | 172.8° | 180.0° |
N | C1 | H6 | H5 | 118.9° | 120.1° |
N | C1 | C | H4 | 180.0° | 60.0° |
N | C1 | C | H2 | 60.0° | 180.0° |
N | C1 | C | H3 | 60.0° | 60.0° |
N | C2 | O | C3 | 179.9° | 180.0° |
N | C2 | C3 | C4 | 174.5° | 180.0° |
N | C2 | C3 | N4 | 3.3° | 0.0° |
C2 | N | C1 | H6 | 43.4° | 60.1° |
C2 | N | C1 | H5 | 162.7° | 60.0° |
O | C2 | C3 | C4 | 5.6° | 0.0° |
O | C2 | C3 | N4 | 176.6° | 180.0° |
O | C2 | N | H7 | 172.7° | 180.0° |
C2 | C3 | C4 | N4 | 178.0° | 180.0° |
C2 | C3 | C4 | C5 | 179.6° | 180.0° |
C2 | C3 | N4 | C20 | 178.9° | 180.0° |
C2 | C3 | C4 | H8 | 0.4° | 0.1° |
C2 | C3 | N4 | H1 | 1.1° | 0.0° |
C3 | C2 | N | H7 | 7.2° | 0.0° |
C3 | C4 | C5 | H8 | 180.0° | 179.9° |
C3 | C4 | C5 | C6 | 177.8° | 180.0° |
C3 | C4 | C5 | C20 | 3.0° | 0.0° |
C4 | C3 | N4 | C20 | 0.7° | 0.0° |
C4 | C3 | N4 | H1 | 179.3° | 180.0° |
C4 | C5 | C6 | C20 | 174.5° | 180.0° |
C4 | C5 | C6 | N1 | 2.9° | 0.1° |
C4 | C5 | C6 | N2 | 176.3° | 180.0° |
C4 | C5 | C20 | N3 | 177.0° | 180.0° |
C4 | C5 | C20 | N4 | 2.6° | 0.0° |
C5 | C4 | C3 | N4 | 2.3° | 0.0° |
C5 | C6 | N1 | N2 | 179.1° | 180.0° |
C5 | C6 | N1 | C7 | 173.0° | 180.0° |
C5 | C6 | N2 | C19 | 0.1° | 0.0° |
C6 | C5 | C20 | N3 | 1.0° | 0.0° |
C6 | C5 | C20 | N4 | 178.6° | 180.0° |
C5 | C6 | N1 | H9 | 64.9° | 0.2° |
C6 | C5 | C4 | H8 | 2.2° | 0.1° |
C6 | N1 | C7 | H9 | 122.2° | 179.8° |
C6 | N1 | C7 | C8 | 102.7° | 155.3° |
C6 | N1 | C7 | C16 | 130.9° | 84.7° |
N1 | C6 | N2 | C19 | 179.2° | 180.0° |
N1 | C6 | C5 | C20 | 177.3° | 180.0° |
C6 | N1 | C7 | H | 15.0° | 35.3° |
N1 | C7 | C8 | C16 | 124.0° | 120.0° |
N1 | C7 | C8 | H | 118.1° | 120.0° |
N1 | C7 | C8 | C9 | 120.9° | 40.0° |
N1 | C7 | C8 | C13 | 54.7° | 140.3° |
N1 | C7 | C16 | H | 116.7° | 120.0° |
N1 | C7 | C16 | C17 | 57.8° | 65.0° |
N1 | C7 | C16 | C18 | 178.5° | 175.0° |
C7 | N1 | C6 | N2 | 7.9° | 0.1° |
N1 | C7 | C16 | H17 | 60.0° | 55.0° |
C7 | C8 | C9 | C13 | 175.7° | 179.8° |
C7 | C8 | C9 | C10 | 177.5° | 179.6° |
C7 | C8 | C13 | C12 | 176.5° | 180.0° |
C8 | C7 | C16 | H | 118.1° | 120.0° |
C8 | C7 | C16 | C17 | 177.0° | 55.0° |
C8 | C7 | C16 | C18 | 53.3° | 65.0° |
C8 | C7 | N1 | H9 | 135.2° | 24.9° |
C7 | C8 | C13 | H12 | 3.5° | 0.0° |
C7 | C8 | C9 | H10 | 2.5° | 0.3° |
C8 | C7 | C16 | H17 | 65.2° | 175.0° |
C8 | C9 | C10 | H10 | 180.0° | 179.9° |
C8 | C9 | C10 | C11 | 0.7° | 0.0° |
C9 | C8 | C13 | C12 | 0.7° | 0.2° |
C9 | C8 | C7 | C16 | 115.1° | 80.0° |
C9 | C8 | C7 | H | 2.8° | 160.0° |
C8 | C9 | C10 | H11 | 179.3° | 179.8° |
C9 | C8 | C13 | H12 | 179.3° | 179.8° |
C9 | C10 | C11 | H11 | 180.0° | 179.7° |
C9 | C10 | C11 | C12 | 1.4° | 0.4° |
C10 | C9 | C8 | C13 | 1.8° | 0.1° |
C9 | C10 | C11 | O3 | 178.9° | 178.6° |
C10 | C11 | C12 | O3 | 179.6° | 178.9° |
C10 | C11 | C12 | C13 | 2.4° | 0.7° |
C10 | C11 | C12 | S | 177.0° | 178.6° |
C10 | C11 | O3 | C15 | 161.8° | 156.6° |
C11 | C10 | C9 | H10 | 179.3° | 179.9° |
C11 | C12 | C13 | S | 179.5° | 179.4° |
C11 | C12 | C13 | C8 | 1.4° | 0.6° |
C11 | C12 | S | O1 | 113.8° | 129.4° |
C11 | C12 | S | O2 | 117.9° | 102.2° |
C11 | C12 | S | C14 | 0.1° | 13.6° |
C12 | C11 | O3 | C15 | 18.6° | 24.5° |
C12 | C11 | C10 | H11 | 178.6° | 179.3° |
C11 | C12 | C13 | H12 | 178.6° | 179.4° |
C12 | C13 | C8 | H12 | 180.0° | 180.0° |
C13 | C12 | S | O1 | 65.7° | 51.2° |
C13 | C12 | S | O2 | 62.7° | 77.2° |
C13 | C12 | S | C14 | 179.6° | 167.1° |
C13 | C12 | C11 | O3 | 177.9° | 178.2° |
C8 | C13 | C12 | S | 178.1° | 178.7° |
C13 | C8 | C7 | C16 | 69.3° | 99.8° |
C13 | C8 | C7 | H | 172.8° | 20.3° |
C13 | C8 | C9 | H10 | 178.2° | 180.0° |
C12 | S | O1 | O2 | 122.7° | 117.4° |
C12 | S | O1 | C14 | 110.1° | 110.2° |
C12 | S | O2 | C14 | 112.4° | 110.2° |
C12 | S | C14 | C15 | 23.0° | 42.8° |
S | C12 | C11 | O3 | 2.6° | 2.4° |
S | C12 | C13 | H12 | 1.9° | 1.3° |
C12 | S | C14 | H13 | 144.5° | 76.6° |
C12 | S | C14 | H14 | 98.5° | 162.2° |
O1 | S | O2 | C14 | 125.9° | 132.3° |
O1 | S | C14 | C15 | 135.8° | 154.0° |
O1 | S | C14 | H13 | 102.7° | 34.7° |
O1 | S | C14 | H14 | 14.3° | 86.6° |
O2 | S | C14 | C15 | 93.1° | 68.5° |
O2 | S | C14 | H13 | 28.4° | 172.2° |
O2 | S | C14 | H14 | 145.4° | 50.9° |
S | C14 | C15 | H13 | 121.5° | 119.4° |
S | C14 | C15 | H14 | 121.5° | 119.4° |
S | C14 | C15 | O3 | 44.2° | 65.5° |
S | C14 | C15 | H15 | 76.6° | 54.2° |
S | C14 | C15 | H16 | 164.9° | 174.4° |
S | C14 | H13 | H14 | 115.2° | 121.3° |
C14 | C15 | O3 | H15 | 120.8° | 119.8° |
C14 | C15 | O3 | H16 | 120.7° | 120.1° |
C14 | C15 | O3 | C11 | 41.4° | 59.4° |
C14 | C15 | H15 | H16 | 117.7° | 120.2° |
C15 | C14 | H13 | H14 | 115.1° | 121.2° |
O3 | C15 | H15 | H16 | 117.7° | 120.2° |
O3 | C15 | C14 | H13 | 165.6° | 53.9° |
O3 | C15 | C14 | H14 | 77.4° | 175.1° |
O3 | C11 | C10 | H11 | 1.1° | 1.7° |
C11 | O3 | C15 | H15 | 79.3° | 60.4° |
C11 | O3 | C15 | H16 | 162.2° | 179.5° |
C7 | C16 | C17 | C18 | 124.7° | 120.0° |
C7 | C16 | C17 | H17 | 117.8° | 120.0° |
C7 | C16 | C18 | H17 | 118.3° | 120.0° |
C16 | C7 | N1 | H9 | 8.8° | 95.1° |
C7 | C16 | C17 | H18 | 180.0° | 60.0° |
C7 | C16 | C17 | H20 | 60.0° | 180.0° |
C7 | C16 | C17 | H19 | 60.0° | 60.0° |
C7 | C16 | C18 | H22 | 180.0° | 60.0° |
C7 | C16 | C18 | H21 | 60.0° | 60.0° |
C7 | C16 | C18 | H23 | 60.0° | 180.0° |
C17 | C16 | C18 | H17 | 117.4° | 120.0° |
C17 | C16 | C7 | H | 58.9° | 175.0° |
C16 | C17 | H18 | H20 | 120.0° | 120.0° |
C16 | C17 | H18 | H19 | 120.0° | 120.0° |
C16 | C17 | H20 | H19 | 120.0° | 120.0° |
C17 | C16 | C18 | H22 | 55.7° | 60.0° |
C17 | C16 | C18 | H21 | 175.7° | 180.0° |
C17 | C16 | C18 | H23 | 64.3° | 60.0° |
C18 | C16 | C7 | H | 64.8° | 55.0° |
C18 | C16 | C17 | H18 | 55.3° | 60.0° |
C18 | C16 | C17 | H20 | 64.7° | 60.0° |
C18 | C16 | C17 | H19 | 175.4° | 180.0° |
C16 | C18 | H22 | H21 | 120.0° | 120.0° |
C16 | C18 | H22 | H23 | 120.0° | 120.1° |
C16 | C18 | H21 | H23 | 120.0° | 120.0° |
C6 | N2 | C19 | N3 | 3.4° | 0.0° |
N2 | C6 | C5 | C20 | 1.8° | 0.0° |
N2 | C6 | N1 | H9 | 114.2° | 179.7° |
C6 | N2 | C19 | H24 | 176.6° | 180.0° |
N2 | C19 | N3 | H24 | 180.0° | 179.9° |
N2 | C19 | N3 | C20 | 4.1° | 0.0° |
C19 | N3 | C20 | C5 | 1.7° | 0.0° |
C19 | N3 | C20 | N4 | 178.8° | 180.0° |
N3 | C20 | C5 | N4 | 179.6° | 180.0° |
N3 | C20 | N4 | C3 | 178.4° | 180.0° |
C20 | N3 | C19 | H24 | 175.9° | 180.0° |
N3 | C20 | N4 | H1 | 1.6° | 0.0° |
C5 | C20 | N4 | C3 | 1.2° | 0.0° |
C20 | C5 | C4 | H8 | 177.0° | 179.9° |
C5 | C20 | N4 | H1 | 178.8° | 180.0° |
C20 | N4 | C3 | H1 | 180.0° | 180.0° |
N4 | C3 | C4 | H8 | 177.7° | 179.9° |
H9 | N1 | C7 | H | 107.2° | 144.9° |
H | C7 | C16 | H17 | 176.7° | 64.9° |
H11 | C10 | C9 | H10 | 0.7° | 0.3° |
H15 | C15 | C14 | H13 | 44.9° | 173.6° |
H15 | C15 | C14 | H14 | 161.9° | 65.2° |
H16 | C15 | C14 | H13 | 73.6° | 66.3° |
H16 | C15 | C14 | H14 | 43.4° | 54.9° |
H18 | C17 | H20 | H19 | 120.0° | 120.0° |
H18 | C17 | C16 | H17 | 62.2° | 180.0° |
H20 | C17 | C16 | H17 | 177.7° | 60.0° |
H19 | C17 | C16 | H17 | 57.8° | 60.0° |
H17 | C16 | C18 | H22 | 61.7° | 180.0° |
H17 | C16 | C18 | H21 | 58.3° | 60.0° |
H17 | C16 | C18 | H23 | 178.3° | 60.0° |
H22 | C18 | H21 | H23 | 120.0° | 120.0° |
H7 | N | C1 | H6 | 136.6° | 119.9° |
H7 | N | C1 | H5 | 17.3° | 120.0° |
H6 | C1 | C | H4 | 59.6° | 60.0° |
H6 | C1 | C | H2 | 60.4° | 60.0° |
H6 | C1 | C | H3 | 179.6° | 180.0° |
H5 | C1 | C | H4 | 59.6° | 179.9° |
H5 | C1 | C | H2 | 179.6° | 60.0° |
H5 | C1 | C | H3 | 60.4° | 60.0° |
H4 | C | H2 | H3 | 120.0° | 120.0° |