A1AY9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | C2 | sing | 1.37Å | 1.37Å | Aromatic |
| C2 | C3 | sing | 1.47Å | 1.45Å | |
| C3 | C4 | doub | 1.36Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.37Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.36Å | 1.37Å | Aromatic |
| C6 | C7 | sing | 1.48Å | 1.47Å | |
| C7 | C8 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.37Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.48Å | 1.49Å | |
| C11 | N2 | sing | 1.38Å | 1.33Å | |
| C11 | N3 | doub | 1.30Å | 1.32Å | |
| C10 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.37Å | 1.39Å | Aromatic |
| C6 | S1 | sing | 1.76Å | 1.73Å | Aromatic |
| C2 | N4 | doub | 1.31Å | 1.32Å | Aromatic |
| N4 | C14 | sing | 1.36Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.40Å | 1.37Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.48Å | 1.49Å | |
| C17 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.37Å | Aromatic |
| C19 | C20 | doub | 1.40Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.48Å | 1.48Å | |
| C21 | N5 | sing | 1.38Å | 1.32Å | |
| C21 | N6 | doub | 1.30Å | 1.31Å | |
| C20 | C22 | sing | 1.40Å | 1.39Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C24 | doub | 1.40Å | 1.42Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C25 | C26 | doub | 1.39Å | 1.40Å | Aromatic |
| N1 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | S1 | sing | 1.76Å | 1.72Å | Aromatic |
| C14 | C26 | sing | 1.41Å | 1.39Å | Aromatic |
| C7 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| C17 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C22 | H21 | sing | 1.08Å | 1.08Å | |
| C23 | H22 | sing | 1.08Å | 1.08Å | |
| C24 | H23 | sing | 1.08Å | 1.08Å | |
| C25 | H24 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| N3 | H10 | sing | 0.97Å | 1.00Å | |
| N5 | H17 | sing | 0.97Å | 1.00Å | |
| N5 | H18 | sing | 0.97Å | 1.00Å | |
| N6 | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C2 | 129.1° | 126.4° |
| C1 | N1 | C26 | 123.9° | 126.4° |
| N1 | C1 | H2 | 109.5° | 109.5° |
| N1 | C1 | H3 | 109.4° | 109.5° |
| N1 | C1 | H1 | 109.5° | 109.4° |
| N1 | C2 | C3 | 126.4° | 125.2° |
| N1 | C2 | N4 | 112.7° | 109.7° |
| C2 | N1 | C26 | 106.9° | 107.2° |
| C2 | C3 | C4 | 134.3° | 125.2° |
| C3 | C2 | N4 | 120.9° | 125.2° |
| C2 | C3 | S1 | 113.3° | 125.2° |
| C3 | C4 | C5 | 111.7° | 114.7° |
| C4 | C3 | S1 | 112.4° | 109.7° |
| C3 | C4 | H4 | 124.1° | 122.6° |
| C4 | C5 | C6 | 113.7° | 114.8° |
| C5 | C4 | H4 | 124.2° | 122.7° |
| C4 | C5 | H5 | 123.1° | 122.7° |
| C5 | C6 | C7 | 129.4° | 125.2° |
| C5 | C6 | S1 | 110.9° | 109.7° |
| C6 | C5 | H5 | 123.2° | 122.6° |
| C6 | C7 | C8 | 120.7° | 120.0° |
| C7 | C6 | S1 | 119.5° | 125.2° |
| C6 | C7 | C13 | 121.2° | 120.0° |
| C7 | C8 | C9 | 120.9° | 119.9° |
| C8 | C7 | C13 | 118.0° | 120.0° |
| C7 | C8 | H6 | 119.6° | 120.0° |
| C8 | C9 | C10 | 121.2° | 120.1° |
| C9 | C8 | H6 | 119.6° | 120.0° |
| C8 | C9 | H7 | 119.4° | 120.0° |
| C9 | C10 | C11 | 119.6° | 120.0° |
| C9 | C10 | C12 | 118.2° | 120.0° |
| C10 | C9 | H7 | 119.4° | 120.0° |
| C10 | C11 | N2 | 119.0° | 120.0° |
| C10 | C11 | N3 | 120.3° | 120.0° |
| C11 | C10 | C12 | 122.1° | 120.0° |
| N2 | C11 | N3 | 120.4° | 120.0° |
| C11 | N2 | H8 | 120.0° | 120.0° |
| C11 | N2 | H9 | 120.0° | 120.0° |
| C11 | N3 | H10 | 112.0° | 120.0° |
| C10 | C12 | C13 | 120.7° | 120.0° |
| C10 | C12 | H12 | 119.6° | 120.0° |
| C12 | C13 | C7 | 120.9° | 120.0° |
| C12 | C13 | H13 | 119.5° | 120.0° |
| C13 | C12 | H12 | 119.7° | 120.0° |
| C6 | S1 | C3 | 91.1° | 91.2° |
| C2 | N4 | C14 | 104.8° | 109.6° |
| N4 | C14 | C15 | 129.4° | 133.2° |
| N4 | C14 | C26 | 110.4° | 107.2° |
| C14 | C15 | C16 | 119.0° | 119.7° |
| C15 | C14 | C26 | 120.1° | 119.6° |
| C14 | C15 | H14 | 120.5° | 120.2° |
| C15 | C16 | C17 | 118.6° | 119.9° |
| C15 | C16 | C24 | 119.7° | 120.2° |
| C16 | C15 | H14 | 120.5° | 120.1° |
| C16 | C17 | C18 | 119.9° | 120.0° |
| C17 | C16 | C24 | 121.7° | 119.8° |
| C16 | C17 | C23 | 122.4° | 120.0° |
| C17 | C18 | C19 | 121.5° | 120.0° |
| C18 | C17 | C23 | 117.6° | 120.0° |
| C17 | C18 | H15 | 119.2° | 120.0° |
| C18 | C19 | C20 | 120.5° | 120.0° |
| C19 | C18 | H15 | 119.3° | 120.0° |
| C18 | C19 | H16 | 119.7° | 120.0° |
| C19 | C20 | C21 | 118.1° | 120.0° |
| C19 | C20 | C22 | 119.0° | 120.0° |
| C20 | C19 | H16 | 119.8° | 120.0° |
| C20 | C21 | N5 | 118.7° | 120.0° |
| C20 | C21 | N6 | 120.6° | 120.0° |
| C21 | C20 | C22 | 122.8° | 120.0° |
| N5 | C21 | N6 | 120.5° | 120.0° |
| C21 | N5 | H17 | 120.0° | 120.0° |
| C21 | N5 | H18 | 120.0° | 120.0° |
| C21 | N6 | H20 | 112.0° | 120.0° |
| C20 | C22 | C23 | 120.3° | 120.0° |
| C20 | C22 | H21 | 119.9° | 120.0° |
| C22 | C23 | C17 | 121.0° | 120.0° |
| C23 | C22 | H21 | 119.9° | 120.0° |
| C22 | C23 | H22 | 119.5° | 120.0° |
| C16 | C24 | C25 | 121.6° | 120.3° |
| C16 | C24 | H23 | 119.2° | 119.8° |
| C24 | C25 | C26 | 116.5° | 120.0° |
| C25 | C24 | H23 | 119.2° | 119.8° |
| C24 | C25 | H24 | 121.7° | 120.0° |
| C25 | C26 | N1 | 131.8° | 133.6° |
| C25 | C26 | C14 | 123.0° | 120.2° |
| C26 | C25 | H24 | 121.8° | 120.0° |
| N1 | C26 | C14 | 105.2° | 106.2° |
| C7 | C13 | H13 | 119.5° | 120.0° |
| C17 | C23 | H22 | 119.5° | 120.0° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H1 | 109.5° | 109.4° |
| H3 | C1 | H1 | 109.5° | 109.5° |
| H8 | N2 | H9 | 120.0° | 120.0° |
| H17 | N5 | H18 | 120.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C2 | C26 | 174.8° | 180.0° |
| C1 | N1 | C2 | C3 | 6.9° | 0.1° |
| C1 | N1 | C2 | N4 | 176.0° | 179.8° |
| C1 | N1 | C26 | C25 | 2.1° | 0.0° |
| C1 | N1 | C26 | C14 | 177.1° | 180.0° |
| N1 | C1 | H2 | H3 | 120.0° | 120.1° |
| N1 | C1 | H2 | H1 | 120.0° | 120.0° |
| N1 | C1 | H3 | H1 | 120.0° | 120.0° |
| N1 | C2 | C3 | N4 | 176.9° | 179.6° |
| N1 | C2 | C3 | C4 | 29.4° | 164.6° |
| N1 | C2 | N4 | C14 | 0.2° | 0.4° |
| C2 | N1 | C26 | C25 | 177.2° | 180.0° |
| N1 | C2 | C3 | S1 | 151.4° | 15.1° |
| C2 | N1 | C26 | C14 | 2.1° | 0.0° |
| C2 | N1 | C1 | H2 | 180.0° | 89.9° |
| C2 | N1 | C1 | H3 | 60.0° | 150.0° |
| C2 | N1 | C1 | H1 | 60.0° | 30.0° |
| C2 | C3 | C4 | S1 | 179.3° | 179.7° |
| C2 | C3 | C4 | C5 | 176.6° | 180.0° |
| C2 | C3 | S1 | C6 | 176.0° | 179.9° |
| C3 | C2 | N4 | C14 | 177.1° | 180.0° |
| C3 | C2 | N1 | C26 | 178.4° | 179.9° |
| C2 | C3 | C4 | H4 | 3.4° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.0° |
| C4 | C3 | S1 | C6 | 3.4° | 0.3° |
| C4 | C3 | C2 | N4 | 147.6° | 15.0° |
| C3 | C4 | C5 | H5 | 179.8° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 177.9° | 180.0° |
| C4 | C5 | C6 | S1 | 2.3° | 0.3° |
| C5 | C4 | C3 | S1 | 2.7° | 0.2° |
| C5 | C6 | C7 | S1 | 175.3° | 179.7° |
| C5 | C6 | C7 | C8 | 171.9° | 180.0° |
| C5 | C6 | S1 | C3 | 3.2° | 0.3° |
| C5 | C6 | C7 | C13 | 12.7° | 0.3° |
| C6 | C5 | C4 | H4 | 179.8° | 180.0° |
| C6 | C7 | C8 | C13 | 175.5° | 179.7° |
| C6 | C7 | C8 | C9 | 177.3° | 180.0° |
| C6 | C7 | C13 | C12 | 178.7° | 180.0° |
| C7 | C6 | S1 | C3 | 179.3° | 179.9° |
| C6 | C7 | C13 | H13 | 1.3° | 0.1° |
| C7 | C6 | C5 | H5 | 2.1° | 0.1° |
| C6 | C7 | C8 | H6 | 2.7° | 0.0° |
| C7 | C8 | C9 | H6 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.6° | 0.0° |
| C8 | C7 | C13 | C12 | 3.2° | 0.3° |
| C8 | C7 | C6 | S1 | 12.8° | 0.3° |
| C8 | C7 | C13 | H13 | 176.8° | 179.8° |
| C7 | C8 | C9 | H7 | 179.4° | 180.0° |
| C8 | C9 | C10 | H7 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 179.4° | 180.0° |
| C8 | C9 | C10 | C12 | 1.6° | 0.2° |
| C9 | C8 | C7 | C13 | 1.8° | 0.3° |
| C9 | C10 | C11 | C12 | 179.0° | 179.7° |
| C9 | C10 | C11 | N2 | 27.0° | 0.2° |
| C9 | C10 | C11 | N3 | 147.1° | 179.7° |
| C9 | C10 | C12 | C13 | 0.1° | 0.3° |
| C9 | C10 | C12 | H12 | 179.9° | 179.8° |
| C10 | C9 | C8 | H6 | 179.4° | 179.9° |
| C10 | C11 | N2 | N3 | 174.1° | 180.0° |
| C11 | C10 | C12 | C13 | 179.1° | 180.0° |
| C11 | C10 | C12 | H12 | 0.8° | 0.0° |
| C11 | C10 | C9 | H7 | 0.6° | 0.0° |
| C10 | C11 | N2 | H8 | 174.1° | 0.0° |
| C10 | C11 | N2 | H9 | 5.8° | 180.0° |
| C10 | C11 | N3 | H10 | 174.1° | 180.0° |
| N2 | C11 | C10 | C12 | 152.0° | 180.0° |
| C11 | N2 | H8 | H9 | 180.0° | 179.9° |
| N2 | C11 | N3 | H10 | 0.0° | 0.0° |
| N3 | C11 | C10 | C12 | 33.8° | 0.0° |
| N3 | C11 | N2 | H8 | 0.0° | 180.0° |
| N3 | C11 | N2 | H9 | 180.0° | 0.1° |
| C10 | C12 | C13 | H12 | 180.0° | 180.0° |
| C10 | C12 | C13 | C7 | 2.3° | 0.0° |
| C10 | C12 | C13 | H13 | 177.7° | 180.0° |
| C12 | C10 | C9 | H7 | 178.4° | 179.7° |
| C12 | C13 | C7 | H13 | 180.0° | 180.0° |
| S1 | C6 | C7 | C13 | 162.5° | 180.0° |
| S1 | C6 | C5 | H5 | 177.7° | 179.8° |
| C2 | N4 | C14 | C15 | 179.6° | 179.9° |
| N4 | C2 | N1 | C26 | 1.2° | 0.2° |
| N4 | C2 | C3 | S1 | 31.7° | 165.3° |
| C2 | N4 | C14 | C26 | 1.6° | 0.4° |
| N4 | C14 | C15 | C26 | 177.8° | 179.6° |
| N4 | C14 | C15 | C16 | 176.8° | 179.6° |
| N4 | C14 | C26 | C25 | 177.0° | 179.8° |
| N4 | C14 | C26 | N1 | 2.3° | 0.3° |
| N4 | C14 | C15 | H14 | 3.2° | 0.3° |
| C14 | C15 | C16 | H14 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 179.7° | 180.0° |
| C14 | C15 | C16 | C24 | 0.2° | 0.0° |
| C15 | C14 | C26 | C25 | 1.2° | 0.0° |
| C15 | C14 | C26 | N1 | 179.5° | 180.0° |
| C15 | C16 | C17 | C24 | 179.8° | 179.9° |
| C15 | C16 | C17 | C18 | 16.8° | 180.0° |
| C15 | C16 | C24 | C25 | 0.6° | 0.0° |
| C16 | C15 | C14 | C26 | 1.0° | 0.0° |
| C15 | C16 | C17 | C23 | 160.2° | 0.3° |
| C15 | C16 | C24 | H23 | 179.4° | 179.9° |
| C16 | C17 | C18 | C23 | 177.1° | 179.8° |
| C16 | C17 | C18 | C19 | 178.0° | 179.7° |
| C16 | C17 | C23 | C22 | 178.1° | 179.7° |
| C17 | C16 | C24 | C25 | 179.6° | 180.0° |
| C16 | C17 | C18 | H15 | 2.0° | 0.3° |
| C16 | C17 | C23 | H22 | 1.9° | 0.3° |
| C17 | C16 | C24 | H23 | 0.4° | 0.0° |
| C17 | C16 | C15 | H14 | 0.3° | 0.1° |
| C17 | C18 | C19 | H15 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.4° | 0.0° |
| C18 | C17 | C23 | C22 | 1.1° | 0.0° |
| C18 | C17 | C16 | C24 | 163.4° | 0.0° |
| C18 | C17 | C23 | H22 | 178.9° | 180.0° |
| C17 | C18 | C19 | H16 | 179.5° | 180.0° |
| C18 | C19 | C20 | H16 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 179.6° | 180.0° |
| C18 | C19 | C20 | C22 | 1.7° | 0.1° |
| C19 | C18 | C17 | C23 | 0.9° | 0.0° |
| C19 | C20 | C21 | C22 | 178.7° | 179.9° |
| C19 | C20 | C21 | N5 | 15.9° | 0.0° |
| C19 | C20 | C21 | N6 | 158.2° | 180.0° |
| C19 | C20 | C22 | C23 | 1.5° | 0.1° |
| C20 | C19 | C18 | H15 | 179.5° | 180.0° |
| C19 | C20 | C22 | H21 | 178.5° | 179.9° |
| C20 | C21 | N5 | N6 | 174.2° | 180.0° |
| C21 | C20 | C22 | C23 | 179.8° | 180.0° |
| C21 | C20 | C22 | H21 | 0.2° | 0.0° |
| C21 | C20 | C19 | H16 | 0.4° | 0.1° |
| C20 | C21 | N5 | H17 | 174.2° | 0.0° |
| C20 | C21 | N5 | H18 | 5.9° | 180.0° |
| C20 | C21 | N6 | H20 | 174.1° | 179.9° |
| N5 | C21 | C20 | C22 | 165.4° | 180.0° |
| C21 | N5 | H17 | H18 | 180.0° | 180.0° |
| N5 | C21 | N6 | H20 | 0.0° | 0.1° |
| N6 | C21 | C20 | C22 | 20.5° | 0.0° |
| N6 | C21 | N5 | H17 | 0.0° | 180.0° |
| N6 | C21 | N5 | H18 | 180.0° | 0.0° |
| C20 | C22 | C23 | H21 | 180.0° | 180.0° |
| C20 | C22 | C23 | C17 | 0.1° | 0.0° |
| C20 | C22 | C23 | H22 | 179.9° | 180.0° |
| C22 | C20 | C19 | H16 | 178.3° | 180.0° |
| C22 | C23 | C17 | H22 | 180.0° | 180.0° |
| C16 | C24 | C25 | H23 | 180.0° | 180.0° |
| C16 | C24 | C25 | C26 | 0.4° | 0.0° |
| C24 | C16 | C17 | C23 | 19.6° | 179.8° |
| C16 | C24 | C25 | H24 | 179.6° | 180.0° |
| C24 | C16 | C15 | H14 | 179.8° | 180.0° |
| C24 | C25 | C26 | H24 | 180.0° | 180.0° |
| C24 | C25 | C26 | N1 | 179.6° | 180.0° |
| C24 | C25 | C26 | C14 | 0.5° | 0.1° |
| C25 | C26 | N1 | C14 | 179.2° | 180.0° |
| C26 | C25 | C24 | H23 | 179.6° | 180.0° |
| N1 | C26 | C25 | H24 | 0.4° | 0.0° |
| C26 | N1 | C1 | H2 | 6.0° | 90.0° |
| C26 | N1 | C1 | H3 | 126.1° | 30.1° |
| C26 | N1 | C1 | H1 | 114.0° | 150.1° |
| S1 | C3 | C4 | H4 | 177.3° | 179.8° |
| C14 | C26 | C25 | H24 | 179.5° | 180.0° |
| C26 | C14 | C15 | H14 | 179.0° | 180.0° |
| C7 | C13 | C12 | H12 | 177.7° | 180.0° |
| C13 | C7 | C8 | H6 | 178.2° | 179.7° |
| C23 | C17 | C18 | H15 | 179.1° | 180.0° |
| C17 | C23 | C22 | H21 | 179.9° | 180.0° |
| H13 | C13 | C12 | H12 | 2.3° | 0.0° |
| H15 | C18 | C19 | H16 | 0.5° | 0.1° |
| H21 | C22 | C23 | H22 | 0.1° | 0.0° |
| H23 | C24 | C25 | H24 | 0.4° | 0.0° |
| H2 | C1 | H3 | H1 | 120.0° | 119.9° |
| H4 | C4 | C5 | H5 | 0.2° | 0.0° |
| H6 | C8 | C9 | H7 | 0.6° | 0.0° |
