A1H14
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
C1 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
C5 | C6 | doub | 1.39Å | 1.37Å | Aromatic |
C6 | O1 | sing | 1.36Å | 1.39Å | |
O1 | C7 | sing | 1.36Å | 1.40Å | |
C7 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
C7 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
C9 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
C11 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
C12 | C13 | sing | 1.48Å | 1.48Å | |
C13 | N1 | doub | 1.31Å | 1.31Å | Aromatic |
C13 | C14 | sing | 1.46Å | 1.51Å | Aromatic |
N1 | N5 | sing | 1.40Å | 1.38Å | Aromatic |
C14 | C15 | sing | 1.40Å | 1.50Å | Aromatic |
C14 | C17 | doub | 1.41Å | 1.56Å | Aromatic |
C15 | N2 | sing | 1.38Å | 1.38Å | |
C15 | N3 | doub | 1.33Å | 1.30Å | Aromatic |
N3 | C16 | sing | 1.32Å | 1.35Å | Aromatic |
C16 | N4 | doub | 1.31Å | 1.31Å | Aromatic |
N4 | C17 | sing | 1.33Å | 1.47Å | Aromatic |
C17 | N5 | sing | 1.36Å | 1.47Å | Aromatic |
N5 | C18 | sing | 1.47Å | 1.49Å | |
C18 | C19 | sing | 1.53Å | 1.53Å | |
C18 | C20 | sing | 1.53Å | 1.52Å | |
C19 | N6 | sing | 1.47Å | 1.47Å | |
C20 | C21 | sing | 1.53Å | 1.53Å | |
C21 | C22 | sing | 1.53Å | 1.52Å | |
C22 | N6 | sing | 1.47Å | 1.47Å | |
N6 | C23 | sing | 1.35Å | 1.35Å | |
C23 | O2 | doub | 1.22Å | 1.23Å | |
C23 | C24 | sing | 1.47Å | 1.49Å | |
C24 | C25 | doub | 1.33Å | 1.31Å | |
C4 | H4 | sing | 1.08Å | 1.08Å | |
C5 | H5 | sing | 1.08Å | 1.08Å | |
C8 | H6 | sing | 1.08Å | 1.08Å | |
C10 | H8 | sing | 1.08Å | 1.08Å | |
C20 | H19 | sing | 1.09Å | 1.10Å | |
C20 | H18 | sing | 1.09Å | 1.10Å | |
C21 | H21 | sing | 1.09Å | 1.10Å | |
C21 | H20 | sing | 1.09Å | 1.10Å | |
C22 | H23 | sing | 1.09Å | 1.10Å | |
C22 | H22 | sing | 1.09Å | 1.10Å | |
C24 | H24 | sing | 1.08Å | 1.08Å | |
C1 | H1 | sing | 1.08Å | 1.08Å | |
C2 | H2 | sing | 1.08Å | 1.08Å | |
C3 | H3 | sing | 1.08Å | 1.08Å | |
C9 | H7 | sing | 1.08Å | 1.08Å | |
C11 | H9 | sing | 1.08Å | 1.08Å | |
N2 | H11 | sing | 0.97Å | 1.00Å | |
N2 | H12 | sing | 0.97Å | 1.00Å | |
C16 | H13 | sing | 1.08Å | 1.08Å | |
C18 | H15 | sing | 1.09Å | 1.10Å | |
C19 | H16 | sing | 1.09Å | 1.10Å | |
C19 | H17 | sing | 1.09Å | 1.10Å | |
C25 | H26 | sing | 1.08Å | 1.08Å | |
C25 | H25 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | C6 | 119.2° | 119.9° |
C1 | C2 | C3 | 120.5° | 120.1° |
C2 | C1 | H1 | 120.4° | 120.1° |
C1 | C2 | H2 | 119.8° | 119.9° |
C1 | C6 | C5 | 121.2° | 119.9° |
C1 | C6 | O1 | 118.0° | 120.0° |
C6 | C1 | H1 | 120.4° | 120.1° |
C2 | C3 | C4 | 119.2° | 120.1° |
C3 | C2 | H2 | 119.8° | 120.0° |
C2 | C3 | H3 | 120.4° | 120.0° |
C3 | C4 | C5 | 121.1° | 120.0° |
C3 | C4 | H4 | 119.5° | 119.9° |
C4 | C3 | H3 | 120.4° | 119.9° |
C4 | C5 | C6 | 118.7° | 120.0° |
C5 | C4 | H4 | 119.4° | 120.0° |
C4 | C5 | H5 | 120.6° | 120.0° |
C5 | C6 | O1 | 120.7° | 120.0° |
C6 | C5 | H5 | 120.7° | 120.0° |
C6 | O1 | C7 | 122.0° | 118.0° |
O1 | C7 | C8 | 124.2° | 119.9° |
O1 | C7 | C10 | 115.5° | 119.9° |
C8 | C7 | C10 | 120.3° | 120.1° |
C7 | C8 | C9 | 119.9° | 120.1° |
C7 | C8 | H6 | 120.1° | 120.0° |
C7 | C10 | C11 | 119.7° | 120.1° |
C7 | C10 | H8 | 120.2° | 119.9° |
C8 | C9 | C12 | 120.5° | 119.9° |
C9 | C8 | H6 | 120.1° | 120.0° |
C8 | C9 | H7 | 119.8° | 120.0° |
C9 | C12 | C11 | 118.7° | 119.8° |
C9 | C12 | C13 | 121.6° | 120.1° |
C12 | C9 | H7 | 119.8° | 120.0° |
C10 | C11 | C12 | 120.8° | 119.9° |
C11 | C10 | H8 | 120.1° | 120.0° |
C10 | C11 | H9 | 119.6° | 120.1° |
C11 | C12 | C13 | 119.7° | 120.1° |
C12 | C11 | H9 | 119.6° | 120.0° |
C12 | C13 | N1 | 124.0° | 126.3° |
C12 | C13 | C14 | 122.6° | 126.3° |
N1 | C13 | C14 | 113.4° | 107.3° |
C13 | N1 | N5 | 104.0° | 109.9° |
C13 | C14 | C15 | 117.6° | 135.0° |
C13 | C14 | C17 | 102.2° | 106.5° |
N1 | N5 | C17 | 114.7° | 109.5° |
N1 | N5 | C18 | 121.0° | 125.3° |
C15 | C14 | C17 | 112.9° | 118.5° |
C14 | C15 | N2 | 117.5° | 120.8° |
C14 | C15 | N3 | 123.3° | 118.3° |
C14 | C17 | N4 | 114.5° | 118.7° |
C14 | C17 | N5 | 99.5° | 106.8° |
N2 | C15 | N3 | 118.6° | 120.8° |
C15 | N2 | H11 | 109.5° | 120.0° |
C15 | N2 | H12 | 109.5° | 120.0° |
C15 | N3 | C16 | 116.6° | 121.1° |
N3 | C16 | N4 | 128.8° | 122.7° |
N3 | C16 | H13 | 115.6° | 118.6° |
C16 | N4 | C17 | 116.8° | 120.7° |
N4 | C16 | H13 | 115.6° | 118.7° |
N4 | C17 | N5 | 116.4° | 134.5° |
C17 | N5 | C18 | 123.8° | 125.2° |
N5 | C18 | C19 | 113.7° | 109.5° |
N5 | C18 | C20 | 112.5° | 109.5° |
N5 | C18 | H15 | 107.3° | 109.5° |
C19 | C18 | C20 | 109.0° | 109.3° |
C18 | C19 | N6 | 110.6° | 108.8° |
C19 | C18 | H15 | 106.9° | 109.5° |
C18 | C19 | H16 | 109.2° | 109.6° |
C18 | C19 | H17 | 109.2° | 109.7° |
C18 | C20 | C21 | 108.6° | 109.5° |
C18 | C20 | H19 | 109.7° | 109.5° |
C18 | C20 | H18 | 109.7° | 109.4° |
C20 | C18 | H15 | 107.0° | 109.6° |
C19 | N6 | C22 | 114.8° | 118.7° |
C19 | N6 | C23 | 122.6° | 120.6° |
N6 | C19 | H16 | 109.2° | 109.6° |
N6 | C19 | H17 | 109.2° | 109.6° |
C20 | C21 | C22 | 110.6° | 109.3° |
C21 | C20 | H19 | 109.7° | 109.5° |
C21 | C20 | H18 | 109.7° | 109.5° |
C20 | C21 | H21 | 109.2° | 109.5° |
C20 | C21 | H20 | 109.2° | 109.5° |
C21 | C22 | N6 | 112.8° | 108.8° |
C22 | C21 | H21 | 109.2° | 109.5° |
C22 | C21 | H20 | 109.2° | 109.5° |
C21 | C22 | H23 | 108.7° | 109.6° |
C21 | C22 | H22 | 108.6° | 109.6° |
C22 | N6 | C23 | 122.1° | 120.6° |
N6 | C22 | H23 | 108.6° | 109.6° |
N6 | C22 | H22 | 108.7° | 109.6° |
N6 | C23 | O2 | 120.1° | 120.0° |
N6 | C23 | C24 | 119.0° | 120.0° |
O2 | C23 | C24 | 120.8° | 120.0° |
C23 | C24 | C25 | 121.5° | 120.0° |
C23 | C24 | H24 | 119.2° | 120.0° |
C25 | C24 | H24 | 119.2° | 120.0° |
C24 | C25 | H26 | 120.0° | 120.0° |
C24 | C25 | H25 | 120.0° | 120.0° |
H19 | C20 | H18 | 109.5° | 109.5° |
H21 | C21 | H20 | 109.5° | 109.5° |
H23 | C22 | H22 | 109.4° | 109.6° |
H11 | N2 | H12 | 109.5° | 119.9° |
H16 | C19 | H17 | 109.5° | 109.7° |
H26 | C25 | H25 | 120.0° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | C6 | H1 | 180.0° | 179.8° |
C1 | C2 | C3 | H2 | 180.0° | 179.7° |
C1 | C2 | C3 | C4 | 0.6° | 0.6° |
C2 | C1 | C6 | C5 | 2.7° | 0.0° |
C2 | C1 | C6 | O1 | 179.5° | 179.9° |
C1 | C2 | C3 | H3 | 179.4° | 180.0° |
C6 | C1 | C2 | C3 | 2.2° | 0.3° |
C1 | C6 | C5 | C4 | 1.7° | 0.1° |
C1 | C6 | C5 | O1 | 177.7° | 180.0° |
C1 | C6 | O1 | C7 | 120.3° | 175.2° |
C1 | C6 | C5 | H5 | 178.3° | 179.9° |
C6 | C1 | C2 | H2 | 177.8° | 180.0° |
C2 | C3 | C4 | H3 | 180.0° | 179.4° |
C2 | C3 | C4 | C5 | 0.4° | 0.6° |
C2 | C3 | C4 | H4 | 179.7° | 179.8° |
C3 | C2 | C1 | H1 | 177.8° | 179.9° |
C3 | C4 | C5 | H4 | 180.0° | 179.6° |
C3 | C4 | C5 | C6 | 0.1° | 0.4° |
C3 | C4 | C5 | H5 | 179.8° | 179.8° |
C4 | C3 | C2 | H2 | 179.4° | 179.7° |
C4 | C5 | C6 | H5 | 180.0° | 179.8° |
C4 | C5 | C6 | O1 | 179.4° | 179.9° |
C5 | C4 | C3 | H3 | 179.6° | 180.0° |
C5 | C6 | O1 | C7 | 61.9° | 4.8° |
C6 | C5 | C4 | H4 | 179.8° | 180.0° |
C5 | C6 | C1 | H1 | 177.3° | 179.8° |
C6 | O1 | C7 | C8 | 8.7° | 75.6° |
C6 | O1 | C7 | C10 | 172.9° | 104.8° |
O1 | C6 | C5 | H5 | 0.6° | 0.1° |
O1 | C6 | C1 | H1 | 0.5° | 0.2° |
O1 | C7 | C8 | C10 | 178.4° | 179.7° |
O1 | C7 | C8 | C9 | 179.6° | 179.7° |
O1 | C7 | C10 | C11 | 179.9° | 179.8° |
O1 | C7 | C8 | H6 | 0.5° | 0.2° |
O1 | C7 | C10 | H8 | 0.1° | 0.3° |
C7 | C8 | C9 | H6 | 180.0° | 180.0° |
C7 | C8 | C9 | C12 | 2.4° | 0.0° |
C8 | C7 | C10 | C11 | 1.4° | 0.1° |
C8 | C7 | C10 | H8 | 178.6° | 180.0° |
C7 | C8 | C9 | H7 | 177.6° | 180.0° |
C10 | C7 | C8 | C9 | 2.1° | 0.1° |
C7 | C10 | C11 | H8 | 180.0° | 179.9° |
C7 | C10 | C11 | C12 | 1.0° | 0.1° |
C10 | C7 | C8 | H6 | 177.9° | 179.9° |
C7 | C10 | C11 | H9 | 179.0° | 180.0° |
C8 | C9 | C12 | H7 | 180.0° | 180.0° |
C8 | C9 | C12 | C11 | 1.9° | 0.0° |
C8 | C9 | C12 | C13 | 178.9° | 179.9° |
C9 | C12 | C11 | C10 | 1.3° | 0.0° |
C9 | C12 | C11 | C13 | 179.2° | 179.9° |
C9 | C12 | C13 | N1 | 29.0° | 132.6° |
C9 | C12 | C13 | C14 | 152.7° | 47.5° |
C12 | C9 | C8 | H6 | 177.6° | 180.0° |
C9 | C12 | C11 | H9 | 178.7° | 180.0° |
C10 | C11 | C12 | H9 | 180.0° | 179.9° |
C10 | C11 | C12 | C13 | 179.5° | 180.0° |
C11 | C12 | C13 | N1 | 150.2° | 47.3° |
C11 | C12 | C13 | C14 | 28.1° | 132.6° |
C12 | C11 | C10 | H8 | 179.0° | 180.0° |
C11 | C12 | C9 | H7 | 178.0° | 180.0° |
C12 | C13 | N1 | C14 | 178.4° | 179.9° |
C12 | C13 | N1 | N5 | 155.5° | 180.0° |
C12 | C13 | C14 | C15 | 69.0° | 0.1° |
C12 | C13 | C14 | C17 | 166.7° | 179.9° |
C13 | C12 | C9 | H7 | 1.2° | 0.0° |
C13 | C12 | C11 | H9 | 0.5° | 0.1° |
N1 | C13 | C14 | C15 | 112.5° | 180.0° |
N1 | C13 | C14 | C17 | 11.7° | 0.0° |
C13 | N1 | N5 | C17 | 26.9° | 0.0° |
C13 | N1 | N5 | C18 | 144.7° | 180.0° |
C14 | C13 | N1 | N5 | 23.0° | 0.1° |
C13 | C14 | C15 | C17 | 118.7° | 180.0° |
C13 | C14 | C15 | N2 | 53.5° | 0.0° |
C13 | C14 | C15 | N3 | 135.2° | 180.0° |
C13 | C14 | C17 | N4 | 120.7° | 180.0° |
C13 | C14 | C17 | N5 | 4.1° | 0.0° |
N1 | N5 | C17 | C14 | 18.9° | 0.0° |
N1 | N5 | C17 | N4 | 104.7° | 179.9° |
N1 | N5 | C17 | C18 | 171.3° | 180.0° |
N1 | N5 | C18 | C19 | 168.3° | 60.1° |
N1 | N5 | C18 | C20 | 43.8° | 59.8° |
N1 | N5 | C18 | H15 | 73.7° | 179.9° |
C14 | C15 | N2 | N3 | 171.8° | 180.0° |
C14 | C15 | N3 | C16 | 21.8° | 0.1° |
C15 | C14 | C17 | N4 | 6.6° | 0.0° |
C15 | C14 | C17 | N5 | 131.5° | 180.0° |
C14 | C15 | N2 | H11 | 171.8° | 176.0° |
C14 | C15 | N2 | H12 | 68.2° | 3.9° |
C17 | C14 | C15 | N2 | 172.1° | 180.0° |
C17 | C14 | C15 | N3 | 16.5° | 0.0° |
C14 | C17 | N4 | C16 | 23.6° | 0.0° |
C14 | C17 | N4 | N5 | 115.4° | 180.0° |
C14 | C17 | N5 | C18 | 152.4° | 180.0° |
N2 | C15 | N3 | C16 | 167.0° | 179.9° |
C15 | N2 | H11 | H12 | 120.0° | 180.0° |
C15 | N3 | C16 | N4 | 1.7° | 0.1° |
N3 | C15 | N2 | H11 | 0.0° | 3.9° |
N3 | C15 | N2 | H12 | 120.0° | 176.1° |
C15 | N3 | C16 | H13 | 178.3° | 180.0° |
N3 | C16 | N4 | H13 | 180.0° | 179.9° |
N3 | C16 | N4 | C17 | 21.9° | 0.1° |
C16 | N4 | C17 | N5 | 139.0° | 179.9° |
N4 | C17 | N5 | C18 | 84.0° | 0.0° |
C17 | N4 | C16 | H13 | 158.1° | 180.0° |
C17 | N5 | C18 | C19 | 20.9° | 120.0° |
C17 | N5 | C18 | C20 | 145.4° | 120.2° |
C17 | N5 | C18 | H15 | 97.1° | 0.0° |
N5 | C18 | C19 | C20 | 126.4° | 120.0° |
N5 | C18 | C19 | H15 | 118.3° | 120.0° |
N5 | C18 | C20 | H15 | 117.7° | 120.1° |
N5 | C18 | C19 | N6 | 175.0° | 174.6° |
N5 | C18 | C20 | C21 | 171.3° | 178.7° |
N5 | C18 | C20 | H19 | 51.4° | 61.3° |
N5 | C18 | C20 | H18 | 68.8° | 58.7° |
N5 | C18 | C19 | H16 | 64.8° | 54.8° |
N5 | C18 | C19 | H17 | 54.9° | 65.6° |
C19 | C18 | C20 | H15 | 115.3° | 119.9° |
C18 | C19 | N6 | H16 | 120.2° | 119.8° |
C18 | C19 | N6 | H17 | 120.2° | 119.9° |
C19 | C18 | C20 | C21 | 61.7° | 61.3° |
C18 | C19 | N6 | C22 | 52.8° | 53.5° |
C18 | C19 | N6 | C23 | 134.8° | 126.4° |
C19 | C18 | C20 | H19 | 178.5° | 58.7° |
C19 | C18 | C20 | H18 | 58.2° | 178.7° |
C18 | C19 | H16 | H17 | 119.5° | 120.4° |
C20 | C18 | C19 | N6 | 58.6° | 54.6° |
C18 | C20 | C21 | H19 | 119.9° | 120.0° |
C18 | C20 | C21 | H18 | 119.9° | 119.9° |
C18 | C20 | C21 | C22 | 58.3° | 61.3° |
C18 | C20 | H19 | H18 | 120.5° | 119.9° |
C18 | C20 | C21 | H21 | 61.8° | 58.6° |
C18 | C20 | C21 | H20 | 178.5° | 178.7° |
C20 | C18 | C19 | H16 | 61.6° | 65.2° |
C20 | C18 | C19 | H17 | 178.8° | 174.4° |
C19 | N6 | C22 | C21 | 49.7° | 53.6° |
C19 | N6 | C22 | C23 | 172.4° | 179.9° |
C19 | N6 | C23 | O2 | 61.1° | 174.7° |
C19 | N6 | C23 | C24 | 115.2° | 5.4° |
C19 | N6 | C22 | H23 | 170.2° | 173.3° |
C19 | N6 | C22 | H22 | 70.8° | 66.3° |
N6 | C19 | C18 | H15 | 56.8° | 65.4° |
N6 | C19 | H16 | H17 | 119.5° | 120.3° |
C20 | C21 | C22 | H21 | 120.2° | 119.9° |
C20 | C21 | C22 | H20 | 120.2° | 120.0° |
C20 | C21 | C22 | N6 | 51.8° | 54.6° |
C21 | C20 | H19 | H18 | 120.4° | 120.0° |
C20 | C21 | H21 | H20 | 119.5° | 120.1° |
C20 | C21 | C22 | H23 | 172.3° | 174.4° |
C20 | C21 | C22 | H22 | 68.7° | 65.2° |
C21 | C20 | C18 | H15 | 53.6° | 58.6° |
C21 | C22 | N6 | H23 | 120.5° | 119.8° |
C21 | C22 | N6 | H22 | 120.5° | 119.8° |
C21 | C22 | N6 | C23 | 137.9° | 126.4° |
C22 | C21 | C20 | H19 | 178.2° | 58.7° |
C22 | C21 | C20 | H18 | 61.5° | 178.7° |
C22 | C21 | H21 | H20 | 119.5° | 120.1° |
C21 | C22 | H23 | H22 | 118.5° | 120.3° |
C22 | N6 | C23 | O2 | 110.8° | 5.4° |
C22 | N6 | C23 | C24 | 72.9° | 174.6° |
N6 | C22 | C21 | H21 | 68.4° | 65.3° |
N6 | C22 | C21 | H20 | 171.9° | 174.6° |
N6 | C22 | H23 | H22 | 118.5° | 120.4° |
C22 | N6 | C19 | H16 | 67.4° | 66.2° |
C22 | N6 | C19 | H17 | 173.0° | 173.4° |
N6 | C23 | O2 | C24 | 176.2° | 180.0° |
N6 | C23 | C24 | C25 | 161.7° | 174.7° |
C23 | N6 | C22 | H23 | 17.4° | 6.6° |
C23 | N6 | C22 | H22 | 101.6° | 113.8° |
N6 | C23 | C24 | H24 | 18.3° | 5.2° |
C23 | N6 | C19 | H16 | 105.0° | 113.8° |
C23 | N6 | C19 | H17 | 14.6° | 6.5° |
O2 | C23 | C24 | C25 | 14.6° | 5.3° |
O2 | C23 | C24 | H24 | 165.4° | 174.7° |
C23 | C24 | C25 | H24 | 180.0° | 179.9° |
C23 | C24 | C25 | H26 | 180.0° | 180.0° |
C23 | C24 | C25 | H25 | 0.0° | 0.1° |
C24 | C25 | H26 | H25 | 180.0° | 179.9° |
H4 | C4 | C5 | H5 | 0.2° | 0.2° |
H4 | C4 | C3 | H3 | 0.3° | 0.4° |
H6 | C8 | C9 | H7 | 2.4° | 0.0° |
H8 | C10 | C11 | H9 | 1.0° | 0.1° |
H19 | C20 | C21 | H21 | 58.1° | 178.6° |
H19 | C20 | C21 | H20 | 61.6° | 61.3° |
H19 | C20 | C18 | H15 | 66.2° | 178.6° |
H18 | C20 | C21 | H21 | 178.3° | 61.4° |
H18 | C20 | C21 | H20 | 58.6° | 58.7° |
H18 | C20 | C18 | H15 | 173.5° | 61.4° |
H21 | C21 | C22 | H23 | 52.1° | 54.5° |
H21 | C21 | C22 | H22 | 171.1° | 174.8° |
H20 | C21 | C22 | H23 | 67.6° | 65.6° |
H20 | C21 | C22 | H22 | 51.4° | 54.7° |
H24 | C24 | C25 | H26 | 0.0° | 0.1° |
H24 | C24 | C25 | H25 | 180.0° | 180.0° |
H1 | C1 | C2 | H2 | 2.2° | 0.3° |
H2 | C2 | C3 | H3 | 0.6° | 0.4° |
H15 | C18 | C19 | H16 | 177.0° | 174.8° |
H15 | C18 | C19 | H17 | 63.4° | 54.4° |