A1ANX
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C | C1 | sing | 1.53Å | 1.54Å | |
C2 | C1 | sing | 1.53Å | 1.53Å | |
C1 | C3 | sing | 1.53Å | 1.55Å | |
N | C3 | sing | 1.47Å | 1.46Å | |
C4 | N | sing | 1.38Å | 1.36Å | |
C4 | N1 | doub | 1.33Å | 1.37Å | Aromatic |
N1 | C5 | sing | 1.32Å | 1.35Å | Aromatic |
C5 | N2 | doub | 1.32Å | 1.33Å | Aromatic |
N2 | C6 | sing | 1.33Å | 1.34Å | Aromatic |
C6 | N3 | sing | 1.37Å | 1.37Å | Aromatic |
N3 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
C8 | C7 | sing | 1.48Å | 1.48Å | |
C8 | C9 | sing | 1.41Å | 1.40Å | Aromatic |
C9 | N4 | doub | 1.31Å | 1.33Å | Aromatic |
N4 | N5 | sing | 1.40Å | 1.34Å | Aromatic |
N5 | C10 | sing | 1.35Å | 1.34Å | Aromatic |
C10 | C8 | doub | 1.37Å | 1.39Å | Aromatic |
C7 | C11 | doub | 1.36Å | 1.38Å | Aromatic |
C11 | C12 | sing | 1.46Å | 1.43Å | Aromatic |
C12 | C4 | sing | 1.41Å | 1.42Å | Aromatic |
C6 | C12 | doub | 1.41Å | 1.39Å | Aromatic |
C3 | C13 | sing | 1.51Å | 1.52Å | |
C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
C15 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
C16 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
C18 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
C13 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
C17 | S | sing | 1.77Å | 1.76Å | |
O | S | doub | 1.42Å | 1.43Å | |
S | O1 | doub | 1.42Å | 1.44Å | |
C19 | S | sing | 1.82Å | 1.76Å | |
C20 | C19 | sing | 1.54Å | 1.52Å | |
C21 | C20 | sing | 1.52Å | 1.52Å | |
C16 | C21 | sing | 1.50Å | 1.51Å | |
N3 | H1 | sing | 0.97Å | 1.00Å | |
C5 | H11 | sing | 1.08Å | 1.08Å | |
C10 | H13 | sing | 1.08Å | 1.08Å | |
C15 | H16 | sing | 1.08Å | 1.08Å | |
C20 | H21 | sing | 1.09Å | 1.10Å | |
C20 | H20 | sing | 1.09Å | 1.10Å | |
C21 | H22 | sing | 1.09Å | 1.10Å | |
C21 | H23 | sing | 1.09Å | 1.10Å | |
C19 | H18 | sing | 1.09Å | 1.10Å | |
C19 | H19 | sing | 1.09Å | 1.10Å | |
C14 | H15 | sing | 1.08Å | 1.08Å | |
C18 | H17 | sing | 1.08Å | 1.08Å | |
C3 | H | sing | 1.09Å | 1.10Å | |
C1 | H6 | sing | 1.09Å | 1.10Å | |
C2 | H9 | sing | 1.09Å | 1.10Å | |
C2 | H7 | sing | 1.09Å | 1.10Å | |
C2 | H8 | sing | 1.09Å | 1.10Å | |
C | H5 | sing | 1.09Å | 1.10Å | |
C | H4 | sing | 1.09Å | 1.10Å | |
C | H3 | sing | 1.09Å | 1.10Å | |
N | H10 | sing | 0.97Å | 1.00Å | |
C11 | H14 | sing | 1.08Å | 1.08Å | |
N5 | H2 | sing | 0.97Å | 1.00Å | |
C9 | H12 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C | C1 | C2 | 110.4° | 109.4° |
C | C1 | C3 | 110.9° | 109.5° |
C | C1 | H6 | 107.7° | 109.4° |
C1 | C | H5 | 109.5° | 109.5° |
C1 | C | H4 | 109.5° | 109.5° |
C1 | C | H3 | 109.5° | 109.5° |
C2 | C1 | C3 | 112.1° | 109.5° |
C2 | C1 | H6 | 107.9° | 109.5° |
C1 | C2 | H9 | 109.5° | 109.4° |
C1 | C2 | H7 | 109.5° | 109.5° |
C1 | C2 | H8 | 109.5° | 109.4° |
C1 | C3 | N | 110.2° | 109.4° |
C1 | C3 | C13 | 113.3° | 109.5° |
C1 | C3 | H | 107.0° | 109.5° |
C3 | C1 | H6 | 107.6° | 109.5° |
C3 | N | C4 | 125.4° | 120.0° |
N | C3 | C13 | 110.9° | 109.4° |
N | C3 | H | 108.0° | 109.5° |
C3 | N | H10 | 105.3° | 120.0° |
N | C4 | N1 | 119.7° | 120.9° |
N | C4 | C12 | 120.7° | 120.9° |
C4 | N | H10 | 105.4° | 120.0° |
C4 | N1 | C5 | 116.4° | 121.1° |
N1 | C4 | C12 | 119.6° | 118.3° |
N1 | C5 | N2 | 129.3° | 122.7° |
N1 | C5 | H11 | 115.3° | 118.7° |
C5 | N2 | C6 | 112.8° | 120.7° |
N2 | C5 | H11 | 115.4° | 118.6° |
N2 | C6 | N3 | 126.0° | 134.0° |
N2 | C6 | C12 | 125.5° | 118.6° |
C6 | N3 | C7 | 108.6° | 109.9° |
N3 | C6 | C12 | 108.5° | 107.4° |
C6 | N3 | H1 | 125.7° | 125.1° |
N3 | C7 | C8 | 121.0° | 125.2° |
N3 | C7 | C11 | 109.2° | 109.5° |
C7 | N3 | H1 | 125.7° | 125.0° |
C7 | C8 | C9 | 127.3° | 126.2° |
C7 | C8 | C10 | 127.4° | 126.3° |
C8 | C7 | C11 | 129.8° | 125.3° |
C8 | C9 | N4 | 110.1° | 108.1° |
C9 | C8 | C10 | 105.2° | 107.5° |
C8 | C9 | H12 | 124.9° | 126.0° |
C9 | N4 | N5 | 105.9° | 108.6° |
N4 | C9 | H12 | 125.0° | 125.9° |
N4 | N5 | C10 | 112.5° | 108.2° |
N4 | N5 | H2 | 123.7° | 125.9° |
N5 | C10 | C8 | 106.2° | 107.6° |
N5 | C10 | H13 | 126.9° | 126.2° |
C10 | N5 | H2 | 123.8° | 125.9° |
C8 | C10 | H13 | 126.9° | 126.2° |
C7 | C11 | C12 | 106.7° | 106.8° |
C7 | C11 | H14 | 126.6° | 126.6° |
C11 | C12 | C4 | 136.6° | 134.9° |
C11 | C12 | C6 | 107.0° | 106.4° |
C12 | C11 | H14 | 126.7° | 126.6° |
C4 | C12 | C6 | 116.3° | 118.6° |
C3 | C13 | C14 | 122.1° | 120.3° |
C3 | C13 | C18 | 119.8° | 120.2° |
C13 | C3 | H | 107.2° | 109.5° |
C13 | C14 | C15 | 120.8° | 119.9° |
C14 | C13 | C18 | 118.1° | 119.4° |
C13 | C14 | H15 | 119.6° | 120.1° |
C14 | C15 | C16 | 122.5° | 121.0° |
C14 | C15 | H16 | 118.8° | 119.5° |
C15 | C14 | H15 | 119.6° | 120.1° |
C15 | C16 | C17 | 116.4° | 118.8° |
C15 | C16 | C21 | 119.6° | 116.5° |
C16 | C15 | H16 | 118.8° | 119.5° |
C16 | C17 | C18 | 121.7° | 120.2° |
C16 | C17 | S | 121.0° | 121.9° |
C17 | C16 | C21 | 123.9° | 124.7° |
C17 | C18 | C13 | 120.5° | 120.6° |
C18 | C17 | S | 117.1° | 117.8° |
C17 | C18 | H17 | 119.7° | 119.7° |
C13 | C18 | H17 | 119.8° | 119.7° |
C17 | S | O | 106.4° | 104.4° |
C17 | S | O1 | 109.2° | 104.4° |
C17 | S | C19 | 104.7° | 103.6° |
O | S | O1 | 116.5° | 121.1° |
O | S | C19 | 109.5° | 110.7° |
O1 | S | C19 | 109.7° | 110.6° |
S | C19 | C20 | 109.9° | 107.1° |
S | C19 | H18 | 109.4° | 109.9° |
S | C19 | H19 | 109.4° | 109.9° |
C19 | C20 | C21 | 109.8° | 109.1° |
C19 | C20 | H21 | 109.4° | 109.5° |
C19 | C20 | H20 | 109.4° | 109.5° |
C20 | C19 | H18 | 109.4° | 109.9° |
C20 | C19 | H19 | 109.4° | 110.0° |
C20 | C21 | C16 | 112.9° | 113.9° |
C21 | C20 | H21 | 109.4° | 109.6° |
C21 | C20 | H20 | 109.4° | 109.6° |
C20 | C21 | H22 | 108.6° | 108.6° |
C20 | C21 | H23 | 108.6° | 108.5° |
C16 | C21 | H22 | 108.6° | 108.6° |
C16 | C21 | H23 | 108.6° | 108.5° |
H21 | C20 | H20 | 109.5° | 109.6° |
H22 | C21 | H23 | 109.5° | 108.5° |
H18 | C19 | H19 | 109.5° | 110.0° |
H9 | C2 | H7 | 109.5° | 109.5° |
H9 | C2 | H8 | 109.5° | 109.5° |
H7 | C2 | H8 | 109.5° | 109.5° |
H5 | C | H4 | 109.5° | 109.4° |
H5 | C | H3 | 109.5° | 109.4° |
H4 | C | H3 | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C | C1 | C2 | C3 | 124.2° | 120.0° |
C | C1 | C2 | H6 | 117.5° | 119.9° |
C | C1 | C3 | H6 | 117.6° | 120.0° |
C | C1 | C3 | N | 56.7° | 60.0° |
C | C1 | C3 | C13 | 178.4° | 180.0° |
C | C1 | C3 | H | 60.5° | 60.0° |
C | C1 | C2 | H9 | 180.0° | 60.0° |
C | C1 | C2 | H7 | 60.0° | 60.0° |
C | C1 | C2 | H8 | 60.0° | 180.0° |
C1 | C | H5 | H4 | 120.0° | 120.0° |
C1 | C | H5 | H3 | 120.0° | 120.0° |
C1 | C | H4 | H3 | 120.0° | 120.0° |
C2 | C1 | C3 | H6 | 118.5° | 120.0° |
C2 | C1 | C3 | N | 179.4° | 180.0° |
C2 | C1 | C3 | C13 | 54.4° | 60.1° |
C2 | C1 | C3 | H | 63.5° | 60.0° |
C1 | C2 | H9 | H7 | 120.0° | 120.0° |
C1 | C2 | H9 | H8 | 120.0° | 120.0° |
C1 | C2 | H7 | H8 | 120.0° | 120.0° |
C2 | C1 | C | H5 | 180.0° | 180.0° |
C2 | C1 | C | H4 | 60.0° | 60.0° |
C2 | C1 | C | H3 | 60.0° | 60.0° |
C1 | C3 | N | C13 | 126.3° | 120.0° |
C1 | C3 | N | H | 116.5° | 120.0° |
C1 | C3 | N | C4 | 141.9° | 85.0° |
C1 | C3 | C13 | H | 117.8° | 120.1° |
C1 | C3 | C13 | C14 | 112.4° | 79.9° |
C1 | C3 | C13 | C18 | 68.5° | 100.3° |
C3 | C1 | C2 | H9 | 55.8° | 60.0° |
C3 | C1 | C2 | H7 | 64.2° | 180.0° |
C3 | C1 | C2 | H8 | 175.8° | 60.0° |
C3 | C1 | C | H5 | 55.1° | 60.0° |
C3 | C1 | C | H4 | 175.1° | 180.0° |
C3 | C1 | C | H3 | 65.0° | 60.0° |
C1 | C3 | N | H10 | 95.9° | 95.0° |
C3 | N | C4 | H10 | 122.1° | 179.9° |
C3 | N | C4 | N1 | 15.0° | 0.0° |
C3 | N | C4 | C12 | 167.6° | 180.0° |
N | C3 | C13 | H | 117.7° | 120.0° |
N | C3 | C13 | C14 | 123.0° | 40.0° |
N | C3 | C13 | C18 | 56.1° | 139.8° |
N | C3 | C1 | H6 | 60.9° | 60.0° |
N | C4 | N1 | C12 | 177.5° | 180.0° |
N | C4 | N1 | C5 | 176.8° | 179.9° |
N | C4 | C12 | C11 | 1.2° | 0.0° |
N | C4 | C12 | C6 | 175.2° | 180.0° |
C4 | N | C3 | C13 | 91.8° | 155.0° |
C4 | N | C3 | H | 25.4° | 35.0° |
C4 | N1 | C5 | N2 | 1.9° | 0.1° |
N1 | C4 | C12 | C11 | 178.7° | 180.0° |
N1 | C4 | C12 | C6 | 2.2° | 0.1° |
C4 | N1 | C5 | H11 | 178.1° | 180.0° |
N1 | C4 | N | H10 | 137.1° | 179.9° |
N1 | C5 | N2 | H11 | 180.0° | 179.9° |
N1 | C5 | N2 | C6 | 2.4° | 0.1° |
C5 | N1 | C4 | C12 | 0.6° | 0.1° |
C5 | N2 | C6 | N3 | 178.8° | 180.0° |
C5 | N2 | C6 | C12 | 0.4° | 0.0° |
N2 | C6 | N3 | C12 | 179.3° | 180.0° |
N2 | C6 | N3 | C7 | 179.3° | 180.0° |
N2 | C6 | C12 | C11 | 179.2° | 180.0° |
N2 | C6 | C12 | C4 | 1.7° | 0.0° |
N2 | C6 | N3 | H1 | 0.8° | 0.0° |
C6 | N2 | C5 | H11 | 177.6° | 180.0° |
C6 | N3 | C7 | H1 | 180.0° | 179.9° |
C6 | N3 | C7 | C8 | 178.9° | 179.9° |
C6 | N3 | C7 | C11 | 0.8° | 0.0° |
N3 | C6 | C12 | C11 | 1.6° | 0.0° |
N3 | C6 | C12 | C4 | 179.0° | 180.0° |
N3 | C7 | C8 | C11 | 179.6° | 179.9° |
N3 | C7 | C8 | C9 | 16.3° | 179.9° |
N3 | C7 | C8 | C10 | 168.1° | 0.2° |
N3 | C7 | C11 | C12 | 0.2° | 0.0° |
C7 | N3 | C6 | C12 | 1.5° | 0.0° |
N3 | C7 | C11 | H14 | 179.8° | 180.0° |
C7 | C8 | C9 | C10 | 176.3° | 179.8° |
C7 | C8 | C9 | N4 | 175.2° | 179.8° |
C7 | C8 | C10 | N5 | 175.1° | 180.0° |
C8 | C7 | C11 | C12 | 179.9° | 179.9° |
C8 | C7 | N3 | H1 | 1.1° | 0.1° |
C7 | C8 | C10 | H13 | 4.9° | 0.0° |
C8 | C7 | C11 | H14 | 0.2° | 0.1° |
C7 | C8 | C9 | H12 | 4.8° | 0.0° |
C8 | C9 | N4 | H12 | 180.0° | 179.9° |
C8 | C9 | N4 | N5 | 0.7° | 0.4° |
C9 | C8 | C10 | N5 | 1.2° | 0.2° |
C9 | C8 | C7 | C11 | 163.3° | 0.0° |
C9 | C8 | C10 | H13 | 178.8° | 179.8° |
C9 | N4 | N5 | C10 | 0.1° | 0.3° |
N4 | C9 | C8 | C10 | 1.2° | 0.4° |
C9 | N4 | N5 | H2 | 179.9° | 179.8° |
N4 | N5 | C10 | H2 | 180.0° | 179.9° |
N4 | N5 | C10 | C8 | 0.9° | 0.0° |
N4 | N5 | C10 | H13 | 179.1° | 180.0° |
N5 | N4 | C9 | H12 | 179.3° | 179.7° |
N5 | C10 | C8 | H13 | 180.0° | 180.0° |
C10 | C8 | C7 | C11 | 12.2° | 179.7° |
C8 | C10 | N5 | H2 | 179.2° | 180.0° |
C10 | C8 | C9 | H12 | 178.8° | 179.7° |
C7 | C11 | C12 | H14 | 180.0° | 180.0° |
C7 | C11 | C12 | C4 | 177.7° | 179.9° |
C7 | C11 | C12 | C6 | 1.1° | 0.0° |
C11 | C7 | N3 | H1 | 179.2° | 180.0° |
C11 | C12 | C4 | C6 | 176.5° | 180.0° |
C12 | C4 | N | H10 | 45.4° | 0.1° |
C4 | C12 | C11 | H14 | 2.3° | 0.0° |
C12 | C6 | N3 | H1 | 178.5° | 179.9° |
C6 | C12 | C11 | H14 | 179.0° | 180.0° |
C3 | C13 | C14 | C18 | 179.1° | 179.8° |
C3 | C13 | C14 | C15 | 178.2° | 179.9° |
C3 | C13 | C18 | C17 | 176.8° | 179.9° |
C3 | C13 | C14 | H15 | 1.8° | 0.1° |
C3 | C13 | C18 | H17 | 3.2° | 0.0° |
C13 | C3 | C1 | H6 | 64.1° | 60.0° |
C13 | C3 | N | H10 | 30.4° | 24.9° |
C13 | C14 | C15 | H15 | 180.0° | 180.0° |
C13 | C14 | C15 | C16 | 0.4° | 0.1° |
C14 | C13 | C18 | C17 | 2.3° | 0.1° |
C13 | C14 | C15 | H16 | 179.6° | 179.9° |
C14 | C13 | C18 | H17 | 177.7° | 179.8° |
C14 | C13 | C3 | H | 5.3° | 160.0° |
C14 | C15 | C16 | H16 | 180.0° | 179.9° |
C14 | C15 | C16 | C17 | 0.3° | 0.8° |
C15 | C14 | C13 | C18 | 0.9° | 0.3° |
C14 | C15 | C16 | C21 | 176.6° | 178.2° |
C15 | C16 | C17 | C21 | 176.1° | 178.9° |
C15 | C16 | C17 | C18 | 1.2° | 0.9° |
C15 | C16 | C17 | S | 174.8° | 179.0° |
C15 | C16 | C21 | C20 | 154.3° | 156.6° |
C15 | C16 | C21 | H22 | 85.2° | 35.5° |
C15 | C16 | C21 | H23 | 33.8° | 82.4° |
C16 | C15 | C14 | H15 | 179.6° | 179.8° |
C16 | C17 | C18 | S | 176.2° | 180.0° |
C16 | C17 | C18 | C13 | 2.5° | 0.5° |
C16 | C17 | S | O | 100.5° | 128.4° |
C16 | C17 | S | O1 | 133.0° | 103.4° |
C16 | C17 | S | C19 | 15.5° | 12.4° |
C17 | C16 | C21 | C20 | 29.7° | 24.5° |
C17 | C16 | C15 | H16 | 179.7° | 179.3° |
C17 | C16 | C21 | H22 | 90.8° | 145.6° |
C17 | C16 | C21 | H23 | 150.2° | 96.5° |
C16 | C17 | C18 | H17 | 177.5° | 179.5° |
C17 | C18 | C13 | H17 | 180.0° | 179.9° |
C18 | C17 | S | O | 75.7° | 51.6° |
C18 | C17 | S | O1 | 50.8° | 76.5° |
C18 | C17 | S | C19 | 168.3° | 167.6° |
C18 | C17 | C16 | C21 | 174.9° | 177.9° |
C13 | C18 | C17 | S | 173.7° | 179.5° |
C18 | C13 | C14 | H15 | 179.1° | 179.7° |
C18 | C13 | C3 | H | 173.7° | 19.8° |
C17 | S | O | O1 | 122.1° | 117.1° |
C17 | S | O | C19 | 112.7° | 111.0° |
C17 | S | O1 | C19 | 114.2° | 110.9° |
C17 | S | C19 | C20 | 44.3° | 44.9° |
S | C17 | C16 | C21 | 9.0° | 2.1° |
C17 | S | C19 | H18 | 75.8° | 74.5° |
C17 | S | C19 | H19 | 164.3° | 164.3° |
S | C17 | C18 | H17 | 6.4° | 0.5° |
O | S | O1 | C19 | 125.2° | 132.0° |
O | S | C19 | C20 | 69.5° | 156.3° |
O | S | C19 | H18 | 170.4° | 37.0° |
O | S | C19 | H19 | 50.5° | 84.2° |
O1 | S | C19 | C20 | 161.4° | 66.5° |
O1 | S | C19 | H18 | 41.3° | 174.1° |
O1 | S | C19 | H19 | 78.6° | 52.9° |
S | C19 | C20 | H18 | 120.1° | 119.4° |
S | C19 | C20 | H19 | 120.1° | 119.4° |
S | C19 | C20 | C21 | 69.4° | 71.4° |
S | C19 | C20 | H21 | 170.5° | 168.7° |
S | C19 | C20 | H20 | 50.6° | 48.5° |
S | C19 | H18 | H19 | 119.8° | 121.2° |
C19 | C20 | C21 | H21 | 120.0° | 119.9° |
C19 | C20 | C21 | H20 | 120.0° | 119.9° |
C19 | C20 | C21 | C16 | 60.7° | 61.4° |
C19 | C20 | H21 | H20 | 119.8° | 120.1° |
C19 | C20 | C21 | H22 | 59.8° | 177.4° |
C19 | C20 | C21 | H23 | 178.7° | 59.5° |
C20 | C19 | H18 | H19 | 119.8° | 121.2° |
C20 | C21 | C16 | H22 | 120.5° | 121.2° |
C20 | C21 | C16 | H23 | 120.5° | 121.0° |
C21 | C20 | H21 | H20 | 119.9° | 120.2° |
C20 | C21 | H22 | H23 | 118.4° | 117.9° |
C21 | C20 | C19 | H18 | 50.6° | 48.0° |
C21 | C20 | C19 | H19 | 170.5° | 169.2° |
C21 | C16 | C15 | H16 | 3.4° | 1.7° |
C16 | C21 | C20 | H21 | 179.2° | 178.7° |
C16 | C21 | C20 | H20 | 59.3° | 58.4° |
C16 | C21 | H22 | H23 | 118.4° | 117.8° |
H13 | C10 | N5 | H2 | 0.8° | 0.0° |
H16 | C15 | C14 | H15 | 0.4° | 0.1° |
H21 | C20 | C21 | H22 | 60.2° | 57.5° |
H21 | C20 | C21 | H23 | 58.7° | 60.4° |
H21 | C20 | C19 | H18 | 69.4° | 72.0° |
H21 | C20 | C19 | H19 | 50.5° | 49.2° |
H20 | C20 | C21 | H22 | 179.8° | 62.8° |
H20 | C20 | C21 | H23 | 61.2° | 179.4° |
H20 | C20 | C19 | H18 | 170.7° | 167.9° |
H20 | C20 | C19 | H19 | 69.5° | 70.9° |
H | C3 | C1 | H6 | 178.0° | 179.9° |
H | C3 | N | H10 | 147.6° | 144.9° |
H6 | C1 | C2 | H9 | 62.5° | 179.9° |
H6 | C1 | C2 | H7 | 177.5° | 59.9° |
H6 | C1 | C2 | H8 | 57.5° | 60.0° |
H6 | C1 | C | H5 | 62.4° | 60.0° |
H6 | C1 | C | H4 | 57.6° | 60.0° |
H6 | C1 | C | H3 | 177.5° | 180.0° |
H9 | C2 | H7 | H8 | 120.0° | 120.1° |
H5 | C | H4 | H3 | 120.0° | 120.0° |