A1H6D
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N2 | C15 | sing | 1.33Å | 1.34Å | Aromatic |
N2 | C16 | doub | 1.31Å | 1.33Å | Aromatic |
C15 | C14 | doub | 1.36Å | 1.36Å | Aromatic |
C16 | C12 | sing | 1.40Å | 1.41Å | Aromatic |
C14 | C13 | sing | 1.41Å | 1.42Å | Aromatic |
C12 | C13 | sing | 1.42Å | 1.42Å | Aromatic |
C12 | C11 | doub | 1.40Å | 1.42Å | Aromatic |
C13 | C8 | doub | 1.40Å | 1.43Å | Aromatic |
C11 | C10 | sing | 1.36Å | 1.36Å | Aromatic |
C8 | C9 | sing | 1.36Å | 1.37Å | Aromatic |
C8 | S | sing | 1.76Å | 1.77Å | |
C10 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
O1 | S | doub | 1.42Å | 1.43Å | |
S | N1 | sing | 1.66Å | 1.61Å | |
S | O | doub | 1.42Å | 1.43Å | |
N1 | C7 | sing | 1.46Å | 1.46Å | |
C6 | C7 | sing | 1.53Å | 1.51Å | |
C6 | C5 | sing | 1.53Å | 1.53Å | |
C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
C18 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
C4 | C5 | sing | 1.53Å | 1.51Å | |
C4 | N | sing | 1.47Å | 1.46Å | |
C17 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
C23 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
C23 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
C22 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
C21 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
C25 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
C20 | C19 | sing | 1.48Å | 1.49Å | |
N | C3 | sing | 1.47Å | 1.46Å | |
C19 | C | doub | 1.39Å | 1.40Å | Aromatic |
C2 | C3 | sing | 1.51Å | 1.51Å | |
C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
C | C1 | sing | 1.38Å | 1.38Å | Aromatic |
C | CL | sing | 1.74Å | 1.74Å | |
C1 | H1 | sing | 1.08Å | 1.08Å | |
C7 | H2 | sing | 1.09Å | 1.10Å | |
C7 | H3 | sing | 1.09Å | 1.10Å | |
C9 | H4 | sing | 1.08Å | 1.08Å | |
C10 | H5 | sing | 1.08Å | 1.08Å | |
C11 | H6 | sing | 1.08Å | 1.08Å | |
C21 | H7 | sing | 1.08Å | 1.08Å | |
C23 | H8 | sing | 1.08Å | 1.08Å | |
C24 | H9 | sing | 1.08Å | 1.08Å | |
C3 | H10 | sing | 1.09Å | 1.10Å | |
C3 | H11 | sing | 1.09Å | 1.10Å | |
C4 | H12 | sing | 1.09Å | 1.10Å | |
C4 | H13 | sing | 1.09Å | 1.10Å | |
C5 | H14 | sing | 1.09Å | 1.10Å | |
C5 | H15 | sing | 1.09Å | 1.10Å | |
C6 | H16 | sing | 1.09Å | 1.10Å | |
C6 | H17 | sing | 1.09Å | 1.10Å | |
C14 | H18 | sing | 1.08Å | 1.08Å | |
C15 | H19 | sing | 1.08Å | 1.08Å | |
C16 | H20 | sing | 1.08Å | 1.08Å | |
N1 | H21 | sing | 0.97Å | 1.00Å | |
N | H22 | sing | 1.01Å | 1.00Å | |
C17 | H24 | sing | 1.08Å | 1.08Å | |
C18 | H25 | sing | 1.08Å | 1.08Å | |
C25 | H26 | sing | 1.08Å | 1.08Å | |
C22 | H27 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C15 | N2 | C16 | 117.7° | 122.8° |
N2 | C15 | C14 | 124.3° | 121.9° |
N2 | C15 | H19 | 117.9° | 119.1° |
N2 | C16 | C12 | 123.9° | 119.9° |
N2 | C16 | H20 | 118.1° | 120.1° |
C15 | C14 | C13 | 119.3° | 118.7° |
C15 | C14 | H18 | 120.4° | 120.6° |
C14 | C15 | H19 | 117.8° | 119.0° |
C16 | C12 | C13 | 117.3° | 118.6° |
C16 | C12 | C11 | 123.3° | 122.1° |
C12 | C16 | H20 | 118.1° | 120.0° |
C14 | C13 | C12 | 117.5° | 118.2° |
C14 | C13 | C8 | 125.0° | 122.3° |
C13 | C14 | H18 | 120.3° | 120.7° |
C13 | C12 | C11 | 119.4° | 119.3° |
C12 | C13 | C8 | 117.5° | 119.5° |
C12 | C11 | C10 | 120.7° | 119.5° |
C12 | C11 | H6 | 119.7° | 120.2° |
C13 | C8 | C9 | 121.1° | 119.5° |
C13 | C8 | S | 121.9° | 120.2° |
C11 | C10 | C9 | 120.9° | 121.1° |
C11 | C10 | H5 | 119.6° | 119.4° |
C10 | C11 | H6 | 119.7° | 120.3° |
C9 | C8 | S | 117.0° | 120.3° |
C8 | C9 | C10 | 120.4° | 121.0° |
C8 | C9 | H4 | 119.8° | 119.5° |
C8 | S | O1 | 110.4° | 106.4° |
C8 | S | N1 | 106.0° | 107.3° |
C8 | S | O | 106.6° | 106.4° |
C10 | C9 | H4 | 119.8° | 119.5° |
C9 | C10 | H5 | 119.5° | 119.4° |
O1 | S | N1 | 106.8° | 106.4° |
O1 | S | O | 118.8° | 123.1° |
N1 | S | O | 107.6° | 106.4° |
S | N1 | C7 | 119.9° | 120.0° |
S | N1 | H21 | 106.8° | 120.0° |
N1 | C7 | C6 | 112.6° | 109.5° |
N1 | C7 | H2 | 108.7° | 109.5° |
N1 | C7 | H3 | 108.7° | 109.5° |
C7 | N1 | H21 | 106.8° | 120.0° |
C7 | C6 | C5 | 113.2° | 109.5° |
C6 | C7 | H2 | 108.7° | 109.5° |
C6 | C7 | H3 | 108.7° | 109.4° |
C7 | C6 | H16 | 108.5° | 109.5° |
C7 | C6 | H17 | 108.5° | 109.5° |
C6 | C5 | C4 | 112.0° | 109.5° |
C6 | C5 | H14 | 108.9° | 109.5° |
C6 | C5 | H15 | 108.8° | 109.5° |
C5 | C6 | H16 | 108.5° | 109.5° |
C5 | C6 | H17 | 108.5° | 109.5° |
C17 | C18 | C19 | 120.8° | 119.9° |
C18 | C17 | C2 | 121.4° | 120.1° |
C18 | C17 | H24 | 119.3° | 119.9° |
C17 | C18 | H25 | 119.6° | 120.1° |
C18 | C19 | C20 | 118.7° | 120.1° |
C18 | C19 | C | 117.3° | 119.7° |
C19 | C18 | H25 | 119.6° | 120.0° |
C5 | C4 | N | 113.2° | 109.5° |
C5 | C4 | H12 | 108.5° | 109.5° |
C5 | C4 | H13 | 108.6° | 109.5° |
C4 | C5 | H14 | 108.8° | 109.5° |
C4 | C5 | H15 | 108.9° | 109.5° |
C4 | N | C3 | 112.9° | 111.0° |
N | C4 | H12 | 108.5° | 109.5° |
N | C4 | H13 | 108.5° | 109.5° |
C4 | N | H22 | 108.6° | 111.0° |
C17 | C2 | C3 | 121.2° | 119.9° |
C17 | C2 | C1 | 118.4° | 120.3° |
C2 | C17 | H24 | 119.3° | 119.9° |
C22 | C23 | C24 | 119.5° | 120.2° |
C23 | C22 | C21 | 120.3° | 120.1° |
C22 | C23 | H8 | 120.3° | 119.9° |
C23 | C22 | H27 | 119.8° | 119.9° |
C23 | C24 | C25 | 120.4° | 120.1° |
C24 | C23 | H8 | 120.2° | 119.9° |
C23 | C24 | H9 | 119.8° | 119.9° |
C22 | C21 | C20 | 120.9° | 119.9° |
C22 | C21 | H7 | 119.5° | 120.1° |
C21 | C22 | H27 | 119.9° | 120.0° |
C24 | C25 | C20 | 120.7° | 119.9° |
C25 | C24 | H9 | 119.8° | 120.0° |
C24 | C25 | H26 | 119.6° | 120.0° |
C21 | C20 | C25 | 118.1° | 119.7° |
C21 | C20 | C19 | 121.0° | 120.1° |
C20 | C21 | H7 | 119.6° | 120.0° |
C25 | C20 | C19 | 120.8° | 120.1° |
C20 | C25 | H26 | 119.7° | 120.1° |
C20 | C19 | C | 124.0° | 120.1° |
N | C3 | C2 | 113.0° | 109.5° |
N | C3 | H10 | 108.6° | 109.4° |
N | C3 | H11 | 108.6° | 109.4° |
C3 | N | H22 | 108.6° | 111.0° |
C19 | C | C1 | 121.7° | 119.8° |
C19 | C | CL | 120.7° | 120.1° |
C3 | C2 | C1 | 120.3° | 119.9° |
C2 | C3 | H10 | 108.6° | 109.4° |
C2 | C3 | H11 | 108.6° | 109.5° |
C2 | C1 | C | 120.4° | 120.1° |
C2 | C1 | H1 | 119.8° | 120.0° |
C1 | C | CL | 117.4° | 120.1° |
C | C1 | H1 | 119.8° | 119.9° |
H2 | C7 | H3 | 109.5° | 109.5° |
H10 | C3 | H11 | 109.5° | 109.6° |
H12 | C4 | H13 | 109.5° | 109.4° |
H14 | C5 | H15 | 109.5° | 109.4° |
H16 | C6 | H17 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N2 | C15 | C14 | H19 | 180.0° | 179.9° |
C15 | N2 | C16 | C12 | 0.3° | 1.1° |
N2 | C15 | C14 | C13 | 0.9° | 0.1° |
N2 | C15 | C14 | H18 | 179.0° | 180.0° |
C15 | N2 | C16 | H20 | 179.7° | 180.0° |
C16 | N2 | C15 | C14 | 0.7° | 0.6° |
N2 | C16 | C12 | H20 | 180.0° | 178.9° |
N2 | C16 | C12 | C13 | 1.0° | 1.0° |
N2 | C16 | C12 | C11 | 177.5° | 179.5° |
C16 | N2 | C15 | H19 | 179.3° | 179.5° |
C15 | C14 | C13 | H18 | 180.0° | 179.9° |
C15 | C14 | C13 | C12 | 0.2° | 0.1° |
C15 | C14 | C13 | C8 | 178.0° | 179.5° |
C16 | C12 | C13 | C14 | 0.7° | 0.5° |
C16 | C12 | C13 | C11 | 178.6° | 179.5° |
C16 | C12 | C13 | C8 | 179.0° | 180.0° |
C16 | C12 | C11 | C10 | 178.7° | 179.7° |
C16 | C12 | C11 | H6 | 1.3° | 0.4° |
C14 | C13 | C12 | C8 | 178.3° | 179.5° |
C14 | C13 | C12 | C11 | 177.9° | 180.0° |
C14 | C13 | C8 | C9 | 177.9° | 180.0° |
C14 | C13 | C8 | S | 1.7° | 0.3° |
C13 | C14 | C15 | H19 | 179.1° | 180.0° |
C13 | C12 | C11 | C10 | 0.2° | 0.3° |
C12 | C13 | C8 | C9 | 0.3° | 0.5° |
C12 | C13 | C8 | S | 179.9° | 179.8° |
C13 | C12 | C11 | H6 | 179.8° | 179.8° |
C12 | C13 | C14 | H18 | 179.8° | 180.0° |
C13 | C12 | C16 | H20 | 179.0° | 179.9° |
C11 | C12 | C13 | C8 | 0.5° | 0.5° |
C12 | C11 | C10 | H6 | 180.0° | 179.9° |
C12 | C11 | C10 | C9 | 0.2° | 0.1° |
C12 | C11 | C10 | H5 | 179.8° | 180.0° |
C11 | C12 | C16 | H20 | 2.5° | 0.6° |
C13 | C8 | C9 | S | 179.7° | 179.7° |
C13 | C8 | C9 | C10 | 0.2° | 0.3° |
C13 | C8 | S | O1 | 28.8° | 49.8° |
C13 | C8 | S | N1 | 86.5° | 63.8° |
C13 | C8 | S | O | 159.1° | 177.4° |
C13 | C8 | C9 | H4 | 179.8° | 179.7° |
C8 | C13 | C14 | H18 | 2.0° | 0.6° |
C11 | C10 | C9 | C8 | 0.4° | 0.1° |
C11 | C10 | C9 | H5 | 180.0° | 179.9° |
C11 | C10 | C9 | H4 | 179.5° | 179.9° |
C8 | C9 | C10 | H4 | 180.0° | 180.0° |
C9 | C8 | S | O1 | 150.9° | 130.5° |
C9 | C8 | S | N1 | 93.9° | 115.9° |
C9 | C8 | S | O | 20.6° | 2.3° |
C8 | C9 | C10 | H5 | 179.6° | 180.0° |
S | C8 | C9 | C10 | 179.5° | 180.0° |
C8 | S | O1 | N1 | 114.7° | 114.2° |
C8 | S | O1 | O | 123.5° | 123.0° |
C8 | S | N1 | O | 113.8° | 113.6° |
C8 | S | N1 | C7 | 89.0° | 64.7° |
S | C8 | C9 | H4 | 0.5° | 0.0° |
C8 | S | N1 | H21 | 32.5° | 115.2° |
C9 | C10 | C11 | H6 | 179.8° | 180.0° |
O1 | S | N1 | O | 128.6° | 132.8° |
O1 | S | N1 | C7 | 153.3° | 178.3° |
O1 | S | N1 | H21 | 85.2° | 1.6° |
S | N1 | C7 | H21 | 121.5° | 179.9° |
S | N1 | C7 | C6 | 138.1° | 164.5° |
S | N1 | C7 | H2 | 101.4° | 44.5° |
S | N1 | C7 | H3 | 17.6° | 75.5° |
O | S | N1 | C7 | 24.7° | 48.9° |
O | S | N1 | H21 | 146.2° | 131.2° |
N1 | C7 | C6 | H2 | 120.5° | 120.0° |
N1 | C7 | C6 | H3 | 120.4° | 120.0° |
N1 | C7 | C6 | C5 | 146.0° | 180.0° |
N1 | C7 | H2 | H3 | 118.6° | 120.1° |
N1 | C7 | C6 | H16 | 93.5° | 60.0° |
N1 | C7 | C6 | H17 | 25.4° | 60.0° |
C7 | C6 | C5 | H16 | 120.6° | 120.0° |
C7 | C6 | C5 | H17 | 120.5° | 120.0° |
C7 | C6 | C5 | C4 | 172.3° | 180.0° |
C6 | C7 | H2 | H3 | 118.6° | 119.9° |
C7 | C6 | C5 | H14 | 51.9° | 60.0° |
C7 | C6 | C5 | H15 | 67.3° | 60.0° |
C7 | C6 | H16 | H17 | 118.3° | 120.0° |
C6 | C7 | N1 | H21 | 16.6° | 15.6° |
C6 | C5 | C4 | H14 | 120.4° | 120.0° |
C6 | C5 | C4 | H15 | 120.4° | 120.0° |
C6 | C5 | C4 | N | 159.8° | 180.0° |
C5 | C6 | C7 | H2 | 25.5° | 60.0° |
C5 | C6 | C7 | H3 | 93.6° | 60.0° |
C6 | C5 | C4 | H12 | 79.6° | 60.0° |
C6 | C5 | C4 | H13 | 39.3° | 60.0° |
C6 | C5 | H14 | H15 | 118.8° | 120.0° |
C5 | C6 | H16 | H17 | 118.3° | 120.0° |
C17 | C18 | C19 | H25 | 180.0° | 180.0° |
C18 | C17 | C2 | H24 | 180.0° | 179.9° |
C17 | C18 | C19 | C20 | 177.0° | 179.7° |
C17 | C18 | C19 | C | 0.7° | 0.3° |
C18 | C17 | C2 | C3 | 176.5° | 180.0° |
C18 | C17 | C2 | C1 | 0.1° | 0.1° |
C19 | C18 | C17 | C2 | 1.4° | 0.0° |
C18 | C19 | C20 | C21 | 109.3° | 50.6° |
C18 | C19 | C20 | C25 | 73.9° | 129.1° |
C18 | C19 | C20 | C | 177.6° | 179.4° |
C18 | C19 | C | C1 | 1.2° | 0.6° |
C18 | C19 | C | CL | 174.1° | 180.0° |
C19 | C18 | C17 | H24 | 178.6° | 180.0° |
C5 | C4 | N | H12 | 120.5° | 120.0° |
C5 | C4 | N | H13 | 120.6° | 120.0° |
C5 | C4 | N | C3 | 109.6° | 180.0° |
C5 | C4 | H12 | H13 | 118.4° | 120.0° |
C4 | C5 | H14 | H15 | 118.9° | 120.0° |
C4 | C5 | C6 | H16 | 67.2° | 60.0° |
C4 | C5 | C6 | H17 | 51.8° | 60.0° |
C5 | C4 | N | H22 | 129.8° | 56.0° |
C4 | N | C3 | H22 | 120.5° | 124.0° |
C4 | N | C3 | C2 | 123.1° | 180.0° |
C4 | N | C3 | H10 | 116.4° | 60.0° |
C4 | N | C3 | H11 | 2.6° | 60.0° |
N | C4 | H12 | H13 | 118.3° | 119.9° |
N | C4 | C5 | H14 | 39.5° | 60.0° |
N | C4 | C5 | H15 | 79.8° | 60.0° |
C17 | C2 | C3 | N | 65.2° | 89.9° |
C17 | C2 | C3 | C1 | 176.3° | 179.9° |
C17 | C2 | C1 | C | 1.8° | 0.2° |
C17 | C2 | C1 | H1 | 178.2° | 180.0° |
C17 | C2 | C3 | H10 | 174.2° | 30.0° |
C17 | C2 | C3 | H11 | 55.3° | 150.1° |
C2 | C17 | C18 | H25 | 178.6° | 179.9° |
C22 | C23 | C24 | H8 | 180.0° | 179.7° |
C23 | C22 | C21 | H27 | 180.0° | 179.7° |
C22 | C23 | C24 | C25 | 0.4° | 0.3° |
C23 | C22 | C21 | C20 | 0.2° | 0.0° |
C23 | C22 | C21 | H7 | 179.8° | 180.0° |
C22 | C23 | C24 | H9 | 179.6° | 180.0° |
C24 | C23 | C22 | C21 | 0.3° | 0.3° |
C23 | C24 | C25 | H9 | 180.0° | 179.7° |
C23 | C24 | C25 | C20 | 1.3° | 0.0° |
C23 | C24 | C25 | H26 | 178.7° | 179.9° |
C24 | C23 | C22 | H27 | 179.7° | 179.9° |
C22 | C21 | C20 | H7 | 180.0° | 180.0° |
C22 | C21 | C20 | C25 | 0.7° | 0.2° |
C22 | C21 | C20 | C19 | 176.2° | 180.0° |
C21 | C22 | C23 | H8 | 179.7° | 180.0° |
C24 | C25 | C20 | C21 | 1.4° | 0.2° |
C24 | C25 | C20 | H26 | 180.0° | 179.9° |
C24 | C25 | C20 | C19 | 175.5° | 180.0° |
C25 | C24 | C23 | H8 | 179.6° | 180.0° |
C21 | C20 | C25 | C19 | 176.9° | 179.7° |
C21 | C20 | C19 | C | 73.1° | 130.0° |
C21 | C20 | C25 | H26 | 178.6° | 179.7° |
C20 | C21 | C22 | H27 | 179.8° | 179.7° |
C25 | C20 | C19 | C | 103.7° | 50.2° |
C25 | C20 | C21 | H7 | 179.3° | 179.8° |
C20 | C25 | C24 | H9 | 178.7° | 179.7° |
C20 | C19 | C | C1 | 178.9° | 180.0° |
C20 | C19 | C | CL | 3.6° | 0.6° |
C19 | C20 | C21 | H7 | 3.8° | 0.1° |
C20 | C19 | C18 | H25 | 3.0° | 0.3° |
C19 | C20 | C25 | H26 | 4.5° | 0.0° |
N | C3 | C2 | H10 | 120.5° | 120.0° |
N | C3 | C2 | H11 | 120.5° | 120.0° |
N | C3 | C2 | C1 | 118.5° | 90.0° |
N | C3 | H10 | H11 | 118.4° | 120.0° |
C3 | N | C4 | H12 | 10.9° | 60.0° |
C3 | N | C4 | H13 | 129.8° | 60.0° |
C19 | C | C1 | C2 | 2.5° | 0.6° |
C19 | C | C1 | CL | 175.5° | 179.4° |
C19 | C | C1 | H1 | 177.5° | 179.7° |
C | C19 | C18 | H25 | 179.3° | 179.7° |
C3 | C2 | C1 | C | 174.6° | 179.7° |
C3 | C2 | C1 | H1 | 5.4° | 0.1° |
C2 | C3 | H10 | H11 | 118.4° | 120.0° |
C2 | C3 | N | H22 | 2.6° | 56.0° |
C3 | C2 | C17 | H24 | 3.6° | 0.1° |
C2 | C1 | C | H1 | 180.0° | 179.8° |
C2 | C1 | C | CL | 172.9° | 180.0° |
C1 | C2 | C3 | H10 | 2.0° | 150.1° |
C1 | C2 | C3 | H11 | 121.0° | 30.0° |
C1 | C2 | C17 | H24 | 179.9° | 180.0° |
CL | C | C1 | H1 | 7.1° | 0.3° |
H2 | C7 | C6 | H16 | 146.1° | 60.0° |
H2 | C7 | C6 | H17 | 95.0° | 180.0° |
H2 | C7 | N1 | H21 | 137.1° | 135.6° |
H3 | C7 | C6 | H16 | 27.0° | 180.0° |
H3 | C7 | C6 | H17 | 145.9° | 60.0° |
H3 | C7 | N1 | H21 | 103.8° | 104.4° |
H4 | C9 | C10 | H5 | 0.5° | 0.0° |
H5 | C10 | C11 | H6 | 0.2° | 0.1° |
H7 | C21 | C22 | H27 | 0.2° | 0.3° |
H8 | C23 | C24 | H9 | 0.4° | 0.3° |
H8 | C23 | C22 | H27 | 0.3° | 0.3° |
H9 | C24 | C25 | H26 | 1.3° | 0.3° |
H10 | C3 | N | H22 | 123.1° | 63.9° |
H11 | C3 | N | H22 | 117.9° | 176.0° |
H12 | C4 | C5 | H14 | 160.0° | 60.0° |
H12 | C4 | C5 | H15 | 40.7° | 180.0° |
H12 | C4 | N | H22 | 109.6° | 176.1° |
H13 | C4 | C5 | H14 | 81.1° | 180.0° |
H13 | C4 | C5 | H15 | 159.7° | 60.0° |
H13 | C4 | N | H22 | 9.3° | 64.0° |
H14 | C5 | C6 | H16 | 172.5° | 60.0° |
H14 | C5 | C6 | H17 | 68.6° | 180.0° |
H15 | C5 | C6 | H16 | 53.2° | 179.9° |
H15 | C5 | C6 | H17 | 172.1° | 60.0° |
H18 | C14 | C15 | H19 | 1.0° | 0.1° |
H24 | C17 | C18 | H25 | 1.4° | 0.0° |