A1AML
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C | C1 | sing | 1.53Å | 1.55Å | |
C2 | C1 | sing | 1.53Å | 1.52Å | |
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 | 1.36Å | Aromatic |
N3 | C7 | sing | 1.37Å | 1.38Å | Aromatic |
C7 | C8 | doub | 1.34Å | 1.36Å | Aromatic |
C8 | C9 | sing | 1.46Å | 1.42Å | Aromatic |
C9 | C4 | sing | 1.40Å | 1.42Å | Aromatic |
C6 | C9 | doub | 1.41Å | 1.40Å | Aromatic |
C3 | C10 | sing | 1.51Å | 1.52Å | |
C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
C12 | C13 | doub | 1.39Å | 1.37Å | Aromatic |
C13 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
C10 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
C14 | S | sing | 1.77Å | 1.71Å | |
O | S | doub | 1.42Å | 1.42Å | |
S | O1 | doub | 1.42Å | 1.44Å | |
C16 | S | sing | 1.82Å | 1.75Å | |
C17 | C16 | sing | 1.54Å | 1.47Å | |
O2 | C17 | sing | 1.42Å | 1.40Å | |
C13 | O2 | sing | 1.35Å | 1.38Å | |
N3 | H1 | sing | 0.97Å | 1.00Å | |
C5 | H10 | sing | 1.08Å | 1.08Å | |
C7 | H11 | sing | 1.08Å | 1.08Å | |
C8 | H12 | sing | 1.08Å | 1.08Å | |
C15 | H15 | sing | 1.08Å | 1.08Å | |
C17 | H18 | sing | 1.09Å | 1.10Å | |
C17 | H19 | sing | 1.09Å | 1.10Å | |
C16 | H16 | sing | 1.09Å | 1.10Å | |
C16 | H17 | sing | 1.09Å | 1.10Å | |
C12 | H14 | sing | 1.08Å | 1.08Å | |
C11 | H13 | sing | 1.08Å | 1.08Å | |
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 | H2 | sing | 1.09Å | 1.10Å | |
C | H3 | sing | 1.09Å | 1.10Å | |
C | H4 | sing | 1.09Å | 1.10Å | |
N | H9 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C | C1 | C2 | 110.7° | 109.5° |
C | C1 | C3 | 112.1° | 109.5° |
C | C1 | H5 | 107.4° | 109.5° |
C1 | C | H2 | 109.5° | 109.4° |
C1 | C | H3 | 109.5° | 109.4° |
C1 | C | H4 | 109.4° | 109.5° |
C2 | C1 | C3 | 111.4° | 109.5° |
C2 | C1 | H5 | 107.7° | 109.5° |
C1 | C2 | H7 | 109.5° | 109.5° |
C1 | C2 | H6 | 109.4° | 109.5° |
C1 | C2 | H8 | 109.5° | 109.5° |
C1 | C3 | N | 109.9° | 109.5° |
C1 | C3 | C10 | 112.2° | 109.5° |
C1 | C3 | H | 107.5° | 109.4° |
C3 | C1 | H5 | 107.3° | 109.4° |
C3 | N | C4 | 124.9° | 120.0° |
N | C3 | C10 | 110.5° | 109.5° |
N | C3 | H | 108.7° | 109.4° |
C3 | N | H9 | 105.5° | 120.0° |
N | C4 | N1 | 118.9° | 120.9° |
N | C4 | C9 | 121.5° | 120.9° |
C4 | N | H9 | 105.5° | 120.0° |
C4 | N1 | C5 | 117.8° | 121.1° |
N1 | C4 | C9 | 119.6° | 118.3° |
N1 | C5 | N2 | 129.0° | 122.7° |
N1 | C5 | H10 | 115.5° | 118.7° |
C5 | N2 | C6 | 111.9° | 120.7° |
N2 | C5 | H10 | 115.5° | 118.7° |
N2 | C6 | N3 | 125.9° | 134.3° |
N2 | C6 | C9 | 126.0° | 118.6° |
C6 | N3 | C7 | 108.1° | 110.0° |
N3 | C6 | C9 | 108.1° | 107.1° |
C6 | N3 | H1 | 126.0° | 125.0° |
N3 | C7 | C8 | 110.3° | 109.7° |
C7 | N3 | H1 | 126.0° | 124.9° |
N3 | C7 | H11 | 124.8° | 125.2° |
C7 | C8 | C9 | 106.6° | 106.8° |
C8 | C7 | H11 | 124.9° | 125.1° |
C7 | C8 | H12 | 126.7° | 126.6° |
C8 | C9 | C4 | 137.4° | 135.1° |
C8 | C9 | C6 | 106.9° | 106.2° |
C9 | C8 | H12 | 126.7° | 126.6° |
C4 | C9 | C6 | 115.7° | 118.6° |
C3 | C10 | C11 | 120.8° | 120.2° |
C3 | C10 | C15 | 121.0° | 120.2° |
C10 | C3 | H | 108.0° | 109.5° |
C10 | C11 | C12 | 121.1° | 120.2° |
C11 | C10 | C15 | 118.2° | 119.6° |
C10 | C11 | H13 | 119.4° | 119.9° |
C11 | C12 | C13 | 120.9° | 120.5° |
C11 | C12 | H14 | 119.5° | 119.7° |
C12 | C11 | H13 | 119.5° | 119.9° |
C12 | C13 | C14 | 118.7° | 118.9° |
C12 | C13 | O2 | 115.5° | 117.5° |
C13 | C12 | H14 | 119.5° | 119.8° |
C13 | C14 | C15 | 120.2° | 120.5° |
C13 | C14 | S | 121.2° | 120.4° |
C14 | C13 | O2 | 125.8° | 123.6° |
C14 | C15 | C10 | 120.8° | 120.3° |
C15 | C14 | S | 118.6° | 119.1° |
C14 | C15 | H15 | 119.6° | 119.8° |
C10 | C15 | H15 | 119.6° | 119.9° |
C14 | S | O | 109.2° | 104.5° |
C14 | S | O1 | 109.6° | 104.5° |
C14 | S | C16 | 102.5° | 102.9° |
O | S | O1 | 117.0° | 121.3° |
O | S | C16 | 108.1° | 110.8° |
O1 | S | C16 | 109.4° | 110.8° |
S | C16 | C17 | 116.6° | 106.9° |
S | C16 | H16 | 107.7° | 110.0° |
S | C16 | H17 | 107.6° | 110.0° |
C16 | C17 | O2 | 113.5° | 109.1° |
C16 | C17 | H18 | 108.5° | 109.5° |
C16 | C17 | H19 | 108.5° | 109.5° |
C17 | C16 | H16 | 107.7° | 109.9° |
C17 | C16 | H17 | 107.7° | 110.0° |
C17 | O2 | C13 | 116.6° | 122.1° |
O2 | C17 | H18 | 108.5° | 109.5° |
O2 | C17 | H19 | 108.4° | 109.6° |
H18 | C17 | H19 | 109.5° | 109.5° |
H16 | C16 | H17 | 109.5° | 110.0° |
H7 | C2 | H6 | 109.5° | 109.4° |
H7 | C2 | H8 | 109.5° | 109.5° |
H6 | C2 | H8 | 109.5° | 109.4° |
H2 | C | H3 | 109.5° | 109.5° |
H2 | C | H4 | 109.5° | 109.5° |
H3 | C | H4 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C | C1 | C2 | C3 | 125.5° | 120.0° |
C | C1 | C2 | H5 | 117.1° | 120.0° |
C | C1 | C3 | H5 | 117.6° | 120.0° |
C | C1 | C3 | N | 57.8° | 60.0° |
C | C1 | C3 | C10 | 178.8° | 180.0° |
C | C1 | C3 | H | 60.2° | 60.0° |
C | C1 | C2 | H7 | 180.0° | 60.0° |
C | C1 | C2 | H6 | 60.0° | 60.0° |
C | C1 | C2 | H8 | 60.0° | 180.0° |
C1 | C | H2 | H3 | 120.0° | 119.9° |
C1 | C | H2 | H4 | 120.0° | 120.0° |
C1 | C | H3 | H4 | 120.0° | 120.0° |
C2 | C1 | C3 | H5 | 117.7° | 120.0° |
C2 | C1 | C3 | N | 177.4° | 180.0° |
C2 | C1 | C3 | C10 | 54.1° | 60.0° |
C2 | C1 | C3 | H | 64.5° | 60.0° |
C1 | C2 | H7 | H6 | 120.0° | 120.0° |
C1 | C2 | H7 | H8 | 120.0° | 120.0° |
C1 | C2 | H6 | H8 | 120.0° | 120.0° |
C2 | C1 | C | H2 | 180.0° | 180.0° |
C2 | C1 | C | H3 | 60.0° | 60.0° |
C2 | C1 | C | H4 | 60.0° | 60.0° |
C1 | C3 | N | C10 | 124.4° | 120.0° |
C1 | C3 | N | H | 117.4° | 119.9° |
C1 | C3 | N | C4 | 135.4° | 85.0° |
C1 | C3 | C10 | H | 118.3° | 119.9° |
C1 | C3 | C10 | C11 | 109.5° | 80.1° |
C1 | C3 | C10 | C15 | 71.8° | 99.7° |
C3 | C1 | C2 | H7 | 54.5° | 60.0° |
C3 | C1 | C2 | H6 | 65.5° | 180.0° |
C3 | C1 | C2 | H8 | 174.5° | 60.0° |
C3 | C1 | C | H2 | 54.9° | 60.0° |
C3 | C1 | C | H3 | 174.9° | 179.9° |
C3 | C1 | C | H4 | 65.2° | 60.0° |
C1 | C3 | N | H9 | 102.5° | 95.0° |
C3 | N | C4 | H9 | 122.1° | 180.0° |
C3 | N | C4 | N1 | 11.8° | 0.1° |
C3 | N | C4 | C9 | 168.2° | 180.0° |
N | C3 | C10 | H | 118.7° | 120.0° |
N | C3 | C10 | C11 | 127.5° | 40.0° |
N | C3 | C10 | C15 | 51.2° | 140.2° |
N | C3 | C1 | H5 | 59.8° | 60.0° |
N | C4 | N1 | C9 | 180.0° | 180.0° |
N | C4 | N1 | C5 | 178.4° | 180.0° |
N | C4 | C9 | C8 | 1.9° | 0.0° |
N | C4 | C9 | C6 | 178.3° | 180.0° |
C4 | N | C3 | C10 | 100.3° | 155.0° |
C4 | N | C3 | H | 18.0° | 35.0° |
C4 | N1 | C5 | N2 | 0.5° | 0.0° |
N1 | C4 | C9 | C8 | 178.1° | 179.9° |
N1 | C4 | C9 | C6 | 1.7° | 0.1° |
C4 | N1 | C5 | H10 | 179.5° | 179.9° |
N1 | C4 | N | H9 | 133.9° | 180.0° |
N1 | C5 | N2 | H10 | 180.0° | 179.9° |
N1 | C5 | N2 | C6 | 0.5° | 0.1° |
C5 | N1 | C4 | C9 | 1.6° | 0.0° |
C5 | N2 | C6 | N3 | 179.3° | 179.9° |
C5 | N2 | C6 | C9 | 0.4° | 0.1° |
N2 | C6 | N3 | C9 | 179.8° | 180.0° |
N2 | C6 | N3 | C7 | 179.3° | 180.0° |
N2 | C6 | C9 | C8 | 179.2° | 180.0° |
N2 | C6 | C9 | C4 | 0.6° | 0.0° |
N2 | C6 | N3 | H1 | 0.7° | 0.1° |
C6 | N2 | C5 | H10 | 179.5° | 180.0° |
C6 | N3 | C7 | H1 | 180.0° | 179.9° |
C6 | N3 | C7 | C8 | 0.1° | 0.0° |
N3 | C6 | C9 | C8 | 0.5° | 0.0° |
N3 | C6 | C9 | C4 | 179.6° | 180.0° |
C6 | N3 | C7 | H11 | 179.9° | 179.9° |
N3 | C7 | C8 | H11 | 180.0° | 179.9° |
N3 | C7 | C8 | C9 | 0.2° | 0.0° |
C7 | N3 | C6 | C9 | 0.4° | 0.0° |
N3 | C7 | C8 | H12 | 179.7° | 180.0° |
C7 | C8 | C9 | H12 | 180.0° | 180.0° |
C7 | C8 | C9 | C4 | 179.7° | 180.0° |
C7 | C8 | C9 | C6 | 0.5° | 0.0° |
C8 | C7 | N3 | H1 | 179.9° | 179.9° |
C8 | C9 | C4 | C6 | 179.8° | 180.0° |
C9 | C8 | C7 | H11 | 179.8° | 179.9° |
C4 | C9 | C8 | H12 | 0.3° | 0.0° |
C9 | C4 | N | H9 | 46.1° | 0.0° |
C9 | C6 | N3 | H1 | 179.6° | 180.0° |
C6 | C9 | C8 | H12 | 179.5° | 179.9° |
C3 | C10 | C11 | C15 | 178.8° | 179.8° |
C3 | C10 | C11 | C12 | 179.9° | 179.4° |
C3 | C10 | C15 | C14 | 177.4° | 179.7° |
C3 | C10 | C15 | H15 | 2.6° | 0.3° |
C3 | C10 | C11 | H13 | 0.1° | 0.5° |
C10 | C3 | C1 | H5 | 63.5° | 60.1° |
C10 | C3 | N | H9 | 21.8° | 25.0° |
C10 | C11 | C12 | H13 | 180.0° | 179.9° |
C10 | C11 | C12 | C13 | 2.9° | 0.0° |
C11 | C10 | C15 | C14 | 1.3° | 0.0° |
C11 | C10 | C15 | H15 | 178.7° | 180.0° |
C10 | C11 | C12 | H14 | 177.1° | 180.0° |
C11 | C10 | C3 | H | 8.8° | 160.0° |
C11 | C12 | C13 | H14 | 180.0° | 180.0° |
C11 | C12 | C13 | C14 | 1.8° | 0.6° |
C12 | C11 | C10 | C15 | 1.3° | 0.3° |
C11 | C12 | C13 | O2 | 177.9° | 178.9° |
C12 | C13 | C14 | O2 | 179.7° | 179.5° |
C12 | C13 | C14 | C15 | 0.8° | 0.9° |
C12 | C13 | C14 | S | 177.3° | 178.4° |
C12 | C13 | O2 | C17 | 154.1° | 156.1° |
C13 | C12 | C11 | H13 | 177.1° | 180.0° |
C13 | C14 | C15 | S | 178.2° | 179.4° |
C13 | C14 | C15 | C10 | 2.4° | 0.6° |
C13 | C14 | S | O | 112.5° | 129.1° |
C13 | C14 | S | O1 | 118.2° | 102.5° |
C13 | C14 | S | C16 | 2.0° | 13.3° |
C14 | C13 | O2 | C17 | 26.3° | 24.3° |
C13 | C14 | C15 | H15 | 177.6° | 179.4° |
C14 | C13 | C12 | H14 | 178.2° | 179.4° |
C14 | C15 | C10 | H15 | 180.0° | 180.0° |
C15 | C14 | S | O | 65.7° | 51.5° |
C15 | C14 | S | O1 | 63.6° | 76.9° |
C15 | C14 | S | C16 | 179.7° | 167.4° |
C15 | C14 | C13 | O2 | 179.5° | 178.6° |
C10 | C15 | C14 | S | 175.8° | 178.7° |
C15 | C10 | C11 | H13 | 178.7° | 179.7° |
C15 | C10 | C3 | H | 169.9° | 20.3° |
C14 | S | O | O1 | 125.2° | 117.4° |
C14 | S | O | C16 | 110.8° | 110.2° |
C14 | S | O1 | C16 | 111.7° | 110.2° |
C14 | S | C16 | C17 | 25.0° | 42.8° |
S | C14 | C13 | O2 | 2.3° | 2.0° |
S | C14 | C15 | H15 | 4.2° | 1.3° |
C14 | S | C16 | H16 | 146.0° | 76.5° |
C14 | S | C16 | H17 | 96.0° | 162.2° |
O | S | O1 | C16 | 123.3° | 132.4° |
O | S | C16 | C17 | 140.3° | 154.1° |
O | S | C16 | H16 | 98.7° | 34.7° |
O | S | C16 | H17 | 19.3° | 86.6° |
O1 | S | C16 | C17 | 91.3° | 68.4° |
O1 | S | C16 | H16 | 29.7° | 172.3° |
O1 | S | C16 | H17 | 147.7° | 50.9° |
S | C16 | C17 | H16 | 121.1° | 119.4° |
S | C16 | C17 | H17 | 121.0° | 119.3° |
S | C16 | C17 | O2 | 54.5° | 65.7° |
S | C16 | C17 | H18 | 66.1° | 54.1° |
S | C16 | C17 | H19 | 175.1° | 174.3° |
S | C16 | H16 | H17 | 116.8° | 121.3° |
C16 | C17 | O2 | H18 | 120.6° | 119.8° |
C16 | C17 | O2 | H19 | 120.6° | 120.0° |
C16 | C17 | O2 | C13 | 54.9° | 59.5° |
C16 | C17 | H18 | H19 | 118.2° | 120.1° |
C17 | C16 | H16 | H17 | 116.8° | 121.3° |
O2 | C17 | H18 | H19 | 118.1° | 120.3° |
O2 | C17 | C16 | H16 | 175.6° | 53.6° |
O2 | C17 | C16 | H17 | 66.5° | 174.9° |
C13 | O2 | C17 | H18 | 65.7° | 60.3° |
C13 | O2 | C17 | H19 | 175.5° | 179.5° |
O2 | C13 | C12 | H14 | 2.1° | 1.0° |
H1 | N3 | C7 | H11 | 0.1° | 0.0° |
H11 | C7 | C8 | H12 | 0.2° | 0.0° |
H18 | C17 | C16 | H16 | 55.0° | 173.5° |
H18 | C17 | C16 | H17 | 172.9° | 65.2° |
H19 | C17 | C16 | H16 | 63.9° | 66.4° |
H19 | C17 | C16 | H17 | 54.1° | 54.9° |
H14 | C12 | C11 | H13 | 2.9° | 0.0° |
H | C3 | C1 | H5 | 177.9° | 179.9° |
H | C3 | N | H9 | 140.1° | 145.0° |
H5 | C1 | C2 | H7 | 62.9° | 180.0° |
H5 | C1 | C2 | H6 | 177.1° | 60.0° |
H5 | C1 | C2 | H8 | 57.1° | 60.0° |
H5 | C1 | C | H2 | 62.7° | 60.0° |
H5 | C1 | C | H3 | 57.3° | 60.0° |
H5 | C1 | C | H4 | 177.3° | 179.9° |
H7 | C2 | H6 | H8 | 120.0° | 120.0° |
H2 | C | H3 | H4 | 120.0° | 120.0° |