A1W
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C | sing | 1.51Å | 1.52Å | |
O | C | doub | 1.21Å | 1.23Å | |
C | N | sing | 1.35Å | 1.38Å | |
N | N1 | sing | 1.39Å | 1.39Å | |
N | C4 | sing | 1.47Å | 1.48Å | |
N1 | C2 | doub | 1.29Å | 1.30Å | |
C22 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
C22 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
C4 | C5 | sing | 1.51Å | 1.51Å | |
C4 | C3 | sing | 1.54Å | 1.55Å | |
C2 | C17 | sing | 1.47Å | 1.48Å | |
C2 | C3 | sing | 1.51Å | 1.51Å | |
C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
C21 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
C5 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
C17 | C18 | doub | 1.40Å | 1.40Å | Aromatic |
C8 | C9 | doub | 1.38Å | 1.37Å | Aromatic |
C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
C3 | C11 | sing | 1.51Å | 1.52Å | |
C20 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
C11 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
C1 | H2 | sing | 1.09Å | 1.10Å | |
C1 | H19 | sing | 1.09Å | 1.10Å | |
C3 | H | sing | 1.09Å | 1.10Å | |
C12 | H9 | sing | 1.08Å | 1.08Å | |
C13 | H10 | sing | 1.08Å | 1.08Å | |
C14 | H11 | sing | 1.08Å | 1.08Å | |
C15 | H12 | sing | 1.08Å | 1.08Å | |
C16 | H13 | sing | 1.08Å | 1.08Å | |
C18 | H14 | sing | 1.08Å | 1.08Å | |
C19 | H15 | sing | 1.08Å | 1.08Å | |
C20 | H16 | sing | 1.08Å | 1.08Å | |
C21 | H17 | sing | 1.08Å | 1.08Å | |
C22 | H18 | sing | 1.08Å | 1.08Å | |
C4 | H1 | sing | 1.09Å | 1.10Å | |
C10 | H8 | sing | 1.08Å | 1.08Å | |
C9 | H7 | sing | 1.08Å | 1.08Å | |
C8 | H6 | sing | 1.08Å | 1.08Å | |
C7 | H5 | sing | 1.08Å | 1.08Å | |
C6 | H4 | sing | 1.08Å | 1.08Å | |
C1 | CL1 | sing | 1.80Å | 1.73Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C1 | C | O | 120.0° | 120.0° |
C1 | C | N | 118.9° | 120.0° |
C | C1 | H2 | 111.3° | 109.5° |
C | C1 | H19 | 111.3° | 109.5° |
C | C1 | CL1 | 102.0° | 109.5° |
O | C | N | 121.0° | 120.0° |
C | N | N1 | 121.8° | 125.6° |
C | N | C4 | 125.2° | 125.6° |
N1 | N | C4 | 112.7° | 108.8° |
N | N1 | C2 | 108.4° | 114.1° |
N | C4 | C5 | 114.4° | 110.6° |
N | C4 | C3 | 102.0° | 103.6° |
N | C4 | H1 | 108.7° | 110.6° |
N1 | C2 | C17 | 121.1° | 125.3° |
N1 | C2 | C3 | 114.1° | 109.5° |
C21 | C22 | C17 | 120.3° | 119.8° |
C22 | C21 | C20 | 120.4° | 120.2° |
C22 | C21 | H17 | 119.8° | 119.9° |
C21 | C22 | H18 | 119.8° | 120.1° |
C22 | C17 | C2 | 120.7° | 120.2° |
C22 | C17 | C18 | 118.7° | 119.7° |
C17 | C22 | H18 | 119.8° | 120.0° |
C7 | C6 | C5 | 120.6° | 120.0° |
C6 | C7 | C8 | 120.2° | 119.9° |
C6 | C7 | H5 | 119.9° | 120.1° |
C7 | C6 | H4 | 119.7° | 120.0° |
C6 | C5 | C4 | 122.2° | 120.0° |
C6 | C5 | C10 | 118.5° | 120.0° |
C5 | C6 | H4 | 119.7° | 120.0° |
C5 | C4 | C3 | 115.4° | 110.7° |
C4 | C5 | C10 | 119.3° | 120.0° |
C5 | C4 | H1 | 108.2° | 110.5° |
C4 | C3 | C2 | 101.5° | 103.9° |
C4 | C3 | C11 | 117.8° | 110.6° |
C4 | C3 | H | 107.5° | 110.6° |
C3 | C4 | H1 | 107.7° | 110.6° |
C17 | C2 | C3 | 124.8° | 125.2° |
C2 | C17 | C18 | 120.6° | 120.1° |
C2 | C3 | C11 | 113.6° | 110.5° |
C2 | C3 | H | 108.0° | 110.5° |
C7 | C8 | C9 | 119.7° | 120.1° |
C7 | C8 | H6 | 120.1° | 120.0° |
C8 | C7 | H5 | 119.9° | 120.0° |
C21 | C20 | C19 | 119.9° | 120.3° |
C21 | C20 | H16 | 120.0° | 119.8° |
C20 | C21 | H17 | 119.8° | 119.9° |
C5 | C10 | C9 | 120.7° | 120.0° |
C5 | C10 | H8 | 119.6° | 120.0° |
C17 | C18 | C19 | 120.5° | 119.8° |
C17 | C18 | H14 | 119.8° | 120.1° |
C8 | C9 | C10 | 120.2° | 120.0° |
C8 | C9 | H7 | 119.9° | 120.0° |
C9 | C8 | H6 | 120.1° | 120.0° |
C9 | C10 | H8 | 119.7° | 120.0° |
C10 | C9 | H7 | 119.9° | 120.0° |
C3 | C11 | C12 | 121.4° | 120.0° |
C3 | C11 | C16 | 120.3° | 120.0° |
C11 | C3 | H | 107.9° | 110.5° |
C20 | C19 | C18 | 120.2° | 120.2° |
C20 | C19 | H15 | 119.9° | 119.9° |
C19 | C20 | H16 | 120.1° | 119.8° |
C11 | C12 | C13 | 120.8° | 120.0° |
C12 | C11 | C16 | 118.2° | 120.0° |
C11 | C12 | H9 | 119.6° | 120.0° |
C12 | C13 | C14 | 120.3° | 120.0° |
C13 | C12 | H9 | 119.6° | 120.0° |
C12 | C13 | H10 | 119.9° | 120.0° |
C19 | C18 | H14 | 119.8° | 120.1° |
C18 | C19 | H15 | 119.9° | 119.9° |
C11 | C16 | C15 | 120.8° | 120.0° |
C11 | C16 | H13 | 119.6° | 120.0° |
C13 | C14 | C15 | 119.6° | 120.0° |
C14 | C13 | H10 | 119.9° | 120.0° |
C13 | C14 | H11 | 120.2° | 120.0° |
C16 | C15 | C14 | 120.3° | 120.0° |
C16 | C15 | H12 | 119.8° | 119.9° |
C15 | C16 | H13 | 119.6° | 120.0° |
C15 | C14 | H11 | 120.2° | 120.0° |
C14 | C15 | H12 | 119.8° | 120.1° |
H2 | C1 | H19 | 109.5° | 109.5° |
H2 | C1 | CL1 | 111.3° | 109.4° |
H19 | C1 | CL1 | 111.3° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C1 | C | O | N | 177.6° | 180.0° |
C1 | C | N | N1 | 8.0° | 0.0° |
C1 | C | N | C4 | 165.3° | 179.6° |
C | C1 | H2 | H19 | 123.5° | 120.0° |
C | C1 | H2 | CL1 | 113.0° | 120.0° |
C | C1 | H19 | CL1 | 113.1° | 120.0° |
O | C | N | N1 | 174.4° | 180.0° |
O | C | N | C4 | 12.3° | 0.4° |
O | C | C1 | H2 | 17.8° | 120.0° |
O | C | C1 | H19 | 140.2° | 120.0° |
O | C | C1 | CL1 | 101.0° | 0.0° |
C | N | N1 | C4 | 174.1° | 179.6° |
C | N | N1 | C2 | 177.9° | 180.0° |
C | N | C4 | C5 | 50.9° | 61.1° |
C | N | C4 | C3 | 176.3° | 179.8° |
N | C | C1 | H2 | 159.9° | 60.0° |
N | C | C1 | H19 | 37.4° | 60.0° |
C | N | C4 | H1 | 70.1° | 61.7° |
N | C | C1 | CL1 | 81.4° | 180.0° |
N1 | N | C4 | C5 | 135.2° | 118.5° |
N1 | N | C4 | C3 | 9.9° | 0.2° |
N | N1 | C2 | C17 | 174.1° | 179.9° |
N | N1 | C2 | C3 | 4.6° | 0.4° |
N1 | N | C4 | H1 | 103.7° | 118.7° |
C4 | N | N1 | C2 | 3.8° | 0.4° |
N | C4 | C5 | C6 | 38.1° | 30.6° |
N | C4 | C5 | C3 | 118.0° | 114.2° |
N | C4 | C5 | H1 | 121.3° | 122.8° |
N | C4 | C3 | H1 | 114.3° | 118.5° |
N | C4 | C3 | C2 | 11.1° | 0.1° |
N | C4 | C5 | C10 | 145.6° | 149.1° |
N | C4 | C3 | C11 | 113.6° | 118.6° |
N | C4 | C3 | H | 124.3° | 118.7° |
N1 | C2 | C17 | C22 | 13.3° | 180.0° |
N1 | C2 | C3 | C4 | 10.3° | 0.3° |
N1 | C2 | C17 | C3 | 178.5° | 179.7° |
N1 | C2 | C17 | C18 | 165.1° | 0.3° |
N1 | C2 | C3 | C11 | 117.1° | 118.4° |
N1 | C2 | C3 | H | 123.2° | 119.0° |
C21 | C22 | C17 | H18 | 180.0° | 179.5° |
C21 | C22 | C17 | C2 | 176.6° | 179.7° |
C22 | C21 | C20 | H17 | 180.0° | 179.8° |
C21 | C22 | C17 | C18 | 1.9° | 0.6° |
C22 | C21 | C20 | C19 | 1.5° | 0.3° |
C22 | C21 | C20 | H16 | 178.5° | 179.7° |
C22 | C17 | C2 | C18 | 178.4° | 179.7° |
C22 | C17 | C2 | C3 | 168.2° | 0.3° |
C17 | C22 | C21 | C20 | 0.3° | 0.5° |
C22 | C17 | C18 | C19 | 1.7° | 0.3° |
C22 | C17 | C18 | H14 | 178.3° | 179.8° |
C17 | C22 | C21 | H17 | 179.7° | 179.7° |
C7 | C6 | C5 | H4 | 180.0° | 179.5° |
C7 | C6 | C5 | C4 | 174.8° | 179.8° |
C6 | C7 | C8 | H5 | 180.0° | 179.8° |
C7 | C6 | C5 | C10 | 1.6° | 0.6° |
C6 | C7 | C8 | C9 | 0.7° | 0.2° |
C6 | C7 | C8 | H6 | 179.3° | 179.7° |
C6 | C5 | C4 | C10 | 176.3° | 179.7° |
C6 | C5 | C4 | C3 | 79.9° | 83.7° |
C5 | C6 | C7 | C8 | 0.5° | 0.5° |
C6 | C5 | C10 | C9 | 1.5° | 0.3° |
C6 | C5 | C4 | H1 | 159.4° | 153.4° |
C6 | C5 | C10 | H8 | 178.5° | 179.7° |
C5 | C6 | C7 | H5 | 179.5° | 179.7° |
C5 | C4 | C3 | H1 | 121.0° | 122.9° |
C5 | C4 | C3 | C2 | 135.8° | 118.6° |
C4 | C5 | C10 | C9 | 175.0° | 180.0° |
C5 | C4 | C3 | C11 | 11.1° | 0.0° |
C5 | C4 | C3 | H | 111.0° | 122.8° |
C4 | C5 | C10 | H8 | 5.0° | 0.1° |
C4 | C5 | C6 | H4 | 5.2° | 0.3° |
C4 | C3 | C2 | C17 | 168.3° | 180.0° |
C4 | C3 | C2 | C11 | 127.5° | 118.6° |
C4 | C3 | C2 | H | 112.9° | 118.7° |
C3 | C4 | C5 | C10 | 96.5° | 96.6° |
C4 | C3 | C11 | H | 121.9° | 122.8° |
C4 | C3 | C11 | C12 | 89.5° | 80.9° |
C4 | C3 | C11 | C16 | 93.7° | 99.4° |
C17 | C2 | C3 | C11 | 64.3° | 61.4° |
C2 | C17 | C18 | C19 | 176.8° | 180.0° |
C17 | C2 | C3 | H | 55.4° | 61.3° |
C2 | C17 | C18 | H14 | 3.2° | 0.1° |
C2 | C17 | C22 | H18 | 3.4° | 0.2° |
C3 | C2 | C17 | C18 | 13.4° | 180.0° |
C2 | C3 | C11 | H | 119.7° | 122.7° |
C2 | C3 | C11 | C12 | 28.9° | 33.6° |
C2 | C3 | C11 | C16 | 147.9° | 146.1° |
C2 | C3 | C4 | H1 | 103.2° | 118.5° |
C7 | C8 | C9 | H6 | 180.0° | 180.0° |
C7 | C8 | C9 | C10 | 0.8° | 0.0° |
C7 | C8 | C9 | H7 | 179.2° | 180.0° |
C8 | C7 | C6 | H4 | 179.5° | 180.0° |
C21 | C20 | C19 | H16 | 180.0° | 180.0° |
C21 | C20 | C19 | C18 | 1.8° | 0.0° |
C21 | C20 | C19 | H15 | 178.2° | 180.0° |
C20 | C21 | C22 | H18 | 179.7° | 180.0° |
C5 | C10 | C9 | C8 | 0.4° | 0.0° |
C5 | C10 | C9 | H8 | 180.0° | 180.0° |
C10 | C5 | C4 | H1 | 24.3° | 26.3° |
C5 | C10 | C9 | H7 | 179.7° | 179.9° |
C10 | C5 | C6 | H4 | 178.4° | 179.9° |
C17 | C18 | C19 | C20 | 0.1° | 0.0° |
C17 | C18 | C19 | H14 | 180.0° | 179.9° |
C17 | C18 | C19 | H15 | 179.8° | 179.9° |
C18 | C17 | C22 | H18 | 178.1° | 180.0° |
C8 | C9 | C10 | H7 | 180.0° | 180.0° |
C8 | C9 | C10 | H8 | 179.6° | 180.0° |
C9 | C8 | C7 | H5 | 179.3° | 179.9° |
C10 | C9 | C8 | H6 | 179.2° | 180.0° |
C3 | C11 | C12 | C16 | 176.8° | 179.7° |
C3 | C11 | C12 | C13 | 176.2° | 180.0° |
C3 | C11 | C16 | C15 | 175.8° | 179.8° |
C3 | C11 | C12 | H9 | 3.8° | 0.0° |
C3 | C11 | C16 | H13 | 4.2° | 0.0° |
C11 | C3 | C4 | H1 | 132.1° | 122.9° |
C20 | C19 | C18 | H15 | 180.0° | 180.0° |
C20 | C19 | C18 | H14 | 179.9° | 179.9° |
C19 | C20 | C21 | H17 | 178.5° | 180.0° |
C11 | C12 | C13 | H9 | 180.0° | 180.0° |
C11 | C12 | C13 | C14 | 0.2° | 0.0° |
C12 | C11 | C16 | C15 | 1.1° | 0.5° |
C12 | C11 | C3 | H | 148.6° | 156.3° |
C11 | C12 | C13 | H10 | 179.8° | 179.9° |
C12 | C11 | C16 | H13 | 178.9° | 179.7° |
C13 | C12 | C11 | C16 | 0.6° | 0.3° |
C12 | C13 | C14 | H10 | 180.0° | 179.9° |
C12 | C13 | C14 | C15 | 0.5° | 0.1° |
C12 | C13 | C14 | H11 | 179.5° | 179.9° |
C18 | C19 | C20 | H16 | 178.3° | 180.0° |
C11 | C16 | C15 | H13 | 180.0° | 179.8° |
C11 | C16 | C15 | C14 | 0.9° | 0.5° |
C16 | C11 | C3 | H | 28.2° | 23.4° |
C16 | C11 | C12 | H9 | 179.4° | 179.7° |
C11 | C16 | C15 | H12 | 179.1° | 179.7° |
C13 | C14 | C15 | C16 | 0.1° | 0.2° |
C13 | C14 | C15 | H11 | 180.0° | 180.0° |
C14 | C13 | C12 | H9 | 179.8° | 180.0° |
C13 | C14 | C15 | H12 | 179.9° | 180.0° |
C16 | C15 | C14 | H12 | 180.0° | 179.8° |
C16 | C15 | C14 | H11 | 180.0° | 179.8° |
C15 | C14 | C13 | H10 | 179.5° | 179.9° |
C14 | C15 | C16 | H13 | 179.2° | 179.7° |
H2 | C1 | H19 | CL1 | 123.5° | 120.0° |
H | C3 | C4 | H1 | 10.0° | 0.1° |
H9 | C12 | C13 | H10 | 0.2° | 0.1° |
H10 | C13 | C14 | H11 | 0.5° | 0.1° |
H11 | C14 | C15 | H12 | 0.0° | 0.0° |
H12 | C15 | C16 | H13 | 0.8° | 0.1° |
H14 | C18 | C19 | H15 | 0.2° | 0.0° |
H15 | C19 | C20 | H16 | 1.8° | 0.0° |
H16 | C20 | C21 | H17 | 1.5° | 0.0° |
H17 | C21 | C22 | H18 | 0.3° | 0.2° |
H8 | C10 | C9 | H7 | 0.3° | 0.0° |
H7 | C9 | C8 | H6 | 0.8° | 0.1° |
H6 | C8 | C7 | H5 | 0.7° | 0.1° |
H5 | C7 | C6 | H4 | 0.5° | 0.1° |