A1D6A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C25 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C25 | N4 | sing | 1.32Å | 1.34Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C24 | C9 | sing | 1.40Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C18 | C17 | sing | 1.40Å | 1.40Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.37Å | Aromatic |
| N4 | C7 | doub | 1.32Å | 1.36Å | Aromatic |
| C3 | C2 | sing | 1.53Å | 1.51Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C9 | C10 | sing | 1.48Å | 1.48Å | |
| C9 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.47Å | 1.46Å | |
| C17 | C22 | doub | 1.40Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.38Å | Aromatic |
| C10 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| C13 | N2 | sing | 1.32Å | 1.35Å | Aromatic |
| C13 | N3 | sing | 1.39Å | 1.40Å | |
| C16 | C15 | doub | 1.35Å | 1.31Å | |
| N3 | C14 | sing | 1.35Å | 1.34Å | |
| C7 | C8 | sing | 1.39Å | 1.41Å | Aromatic |
| C7 | N1 | sing | 1.39Å | 1.36Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | N1 | sing | 1.47Å | 1.47Å | |
| C15 | C14 | sing | 1.46Å | 1.47Å | |
| N1 | C6 | sing | 1.46Å | 1.45Å | |
| C14 | O1 | doub | 1.22Å | 1.24Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| C6 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.08Å | 1.08Å | |
| C11 | H16 | sing | 1.08Å | 1.08Å | |
| C12 | H17 | sing | 1.08Å | 1.08Å | |
| N3 | H18 | sing | 0.97Å | 1.00Å | |
| C15 | H19 | sing | 1.08Å | 1.08Å | |
| C16 | H20 | sing | 1.08Å | 1.08Å | |
| C18 | H21 | sing | 1.08Å | 1.08Å | |
| C19 | H22 | sing | 1.08Å | 1.08Å | |
| C20 | H23 | sing | 1.08Å | 1.08Å | |
| C21 | H24 | sing | 1.08Å | 1.08Å | |
| C22 | H25 | sing | 1.08Å | 1.08Å | |
| C23 | H26 | sing | 1.08Å | 1.08Å | |
| C24 | H27 | sing | 1.08Å | 1.08Å | |
| C25 | H28 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C24 | C25 | N4 | 123.0° | 121.0° |
| C25 | C24 | C9 | 119.8° | 119.2° |
| C25 | C24 | H27 | 120.1° | 120.4° |
| C24 | C25 | H28 | 118.5° | 119.6° |
| C25 | N4 | C7 | 118.3° | 121.9° |
| N4 | C25 | H28 | 118.5° | 119.5° |
| C18 | C19 | C20 | 119.5° | 120.2° |
| C19 | C18 | C17 | 121.1° | 119.8° |
| C19 | C18 | H21 | 119.4° | 120.1° |
| C18 | C19 | H22 | 120.3° | 119.9° |
| C19 | C20 | C21 | 120.3° | 120.3° |
| C20 | C19 | H22 | 120.2° | 119.9° |
| C19 | C20 | H23 | 119.8° | 119.8° |
| C24 | C9 | C10 | 120.7° | 120.9° |
| C24 | C9 | C8 | 118.4° | 118.2° |
| C9 | C24 | H27 | 120.1° | 120.4° |
| C1 | C2 | C3 | 114.3° | 109.4° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 108.3° | 109.5° |
| C1 | C2 | H5 | 108.2° | 109.5° |
| C18 | C17 | C16 | 119.7° | 120.2° |
| C18 | C17 | C22 | 117.9° | 119.7° |
| C17 | C18 | H21 | 119.4° | 120.1° |
| C20 | C21 | C22 | 120.3° | 120.2° |
| C21 | C20 | H23 | 119.9° | 119.8° |
| C20 | C21 | H24 | 119.9° | 119.9° |
| N4 | C7 | C8 | 121.3° | 120.7° |
| N4 | C7 | N1 | 115.7° | 119.6° |
| C2 | C3 | C4 | 113.8° | 109.5° |
| C3 | C2 | H4 | 108.2° | 109.5° |
| C3 | C2 | H5 | 108.3° | 109.5° |
| C2 | C3 | H6 | 108.4° | 109.5° |
| C2 | C3 | H7 | 108.4° | 109.5° |
| C3 | C4 | C5 | 113.9° | 109.5° |
| C4 | C3 | H6 | 108.4° | 109.4° |
| C4 | C3 | H7 | 108.4° | 109.5° |
| C3 | C4 | H8 | 108.4° | 109.5° |
| C3 | C4 | H9 | 108.4° | 109.4° |
| C10 | C9 | C8 | 120.9° | 120.9° |
| C9 | C10 | C11 | 121.9° | 120.8° |
| C9 | C10 | C23 | 120.0° | 120.9° |
| C9 | C8 | C7 | 119.1° | 119.0° |
| C9 | C8 | H15 | 120.5° | 120.5° |
| C16 | C17 | C22 | 122.4° | 120.2° |
| C17 | C16 | C15 | 129.6° | 120.0° |
| C17 | C16 | H20 | 115.2° | 120.0° |
| C17 | C22 | C21 | 120.8° | 119.8° |
| C17 | C22 | H25 | 119.6° | 120.1° |
| C22 | C21 | H24 | 119.9° | 119.9° |
| C21 | C22 | H25 | 119.6° | 120.1° |
| C11 | C10 | C23 | 118.1° | 118.3° |
| C10 | C11 | C12 | 119.5° | 119.2° |
| C10 | C11 | H16 | 120.3° | 120.5° |
| C10 | C23 | C13 | 119.3° | 119.0° |
| C10 | C23 | H26 | 120.4° | 120.5° |
| C11 | C12 | N2 | 123.0° | 121.0° |
| C12 | C11 | H16 | 120.3° | 120.4° |
| C11 | C12 | H17 | 118.5° | 119.5° |
| C23 | C13 | N2 | 122.7° | 120.7° |
| C23 | C13 | N3 | 122.3° | 119.6° |
| C13 | C23 | H26 | 120.3° | 120.5° |
| C12 | N2 | C13 | 117.4° | 121.9° |
| N2 | C12 | H17 | 118.5° | 119.5° |
| N2 | C13 | N3 | 114.9° | 119.6° |
| C13 | N3 | C14 | 127.2° | 120.0° |
| C13 | N3 | H18 | 116.4° | 120.0° |
| C16 | C15 | C14 | 120.4° | 120.0° |
| C16 | C15 | H19 | 119.8° | 120.0° |
| C15 | C16 | H20 | 115.2° | 120.0° |
| N3 | C14 | C15 | 114.5° | 120.0° |
| N3 | C14 | O1 | 122.3° | 120.0° |
| C14 | N3 | H18 | 116.4° | 120.0° |
| C8 | C7 | N1 | 122.9° | 119.7° |
| C7 | C8 | H15 | 120.4° | 120.5° |
| C7 | N1 | C5 | 120.6° | 120.0° |
| C7 | N1 | C6 | 122.6° | 120.0° |
| C4 | C5 | N1 | 114.9° | 109.5° |
| C5 | C4 | H8 | 108.3° | 109.5° |
| C5 | C4 | H9 | 108.4° | 109.5° |
| C4 | C5 | H10 | 108.1° | 109.5° |
| C4 | C5 | H11 | 108.1° | 109.5° |
| C5 | N1 | C6 | 116.8° | 119.9° |
| N1 | C5 | H10 | 108.1° | 109.4° |
| N1 | C5 | H11 | 108.1° | 109.5° |
| C15 | C14 | O1 | 123.1° | 120.0° |
| C14 | C15 | H19 | 119.8° | 120.1° |
| N1 | C6 | H12 | 109.5° | 109.5° |
| N1 | C6 | H13 | 109.4° | 109.5° |
| N1 | C6 | H14 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H4 | C2 | H5 | 109.5° | 109.5° |
| H6 | C3 | H7 | 109.4° | 109.5° |
| H8 | C4 | H9 | 109.5° | 109.4° |
| H10 | C5 | H11 | 109.5° | 109.5° |
| H12 | C6 | H13 | 109.5° | 109.4° |
| H12 | C6 | H14 | 109.5° | 109.4° |
| H13 | C6 | H14 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C24 | C25 | N4 | H28 | 180.0° | 179.7° |
| C25 | C24 | C9 | H27 | 180.0° | 180.0° |
| C24 | C25 | N4 | C7 | 0.5° | 0.5° |
| C25 | C24 | C9 | C10 | 179.9° | 180.0° |
| C25 | C24 | C9 | C8 | 0.7° | 0.0° |
| N4 | C25 | C24 | C9 | 0.6° | 0.2° |
| C25 | N4 | C7 | C8 | 0.6° | 0.5° |
| C25 | N4 | C7 | N1 | 180.0° | 179.8° |
| N4 | C25 | C24 | H27 | 179.4° | 179.7° |
| C18 | C19 | C20 | H22 | 180.0° | 180.0° |
| C19 | C18 | C17 | H21 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.5° | 0.0° |
| C19 | C18 | C17 | C16 | 180.0° | 180.0° |
| C19 | C18 | C17 | C22 | 1.8° | 0.2° |
| C18 | C19 | C20 | H23 | 179.5° | 179.9° |
| C20 | C19 | C18 | C17 | 0.9° | 0.0° |
| C19 | C20 | C21 | H23 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 1.1° | 0.3° |
| C20 | C19 | C18 | H21 | 179.1° | 180.0° |
| C19 | C20 | C21 | H24 | 178.9° | 180.0° |
| C24 | C9 | C10 | C8 | 179.2° | 180.0° |
| C24 | C9 | C10 | C11 | 57.0° | 180.0° |
| C24 | C9 | C10 | C23 | 122.2° | 0.1° |
| C24 | C9 | C8 | C7 | 0.7° | 0.0° |
| C24 | C9 | C8 | H15 | 179.3° | 180.0° |
| C9 | C24 | C25 | H28 | 179.4° | 180.0° |
| C1 | C2 | C3 | H4 | 120.7° | 120.0° |
| C1 | C2 | C3 | H5 | 120.7° | 120.0° |
| C1 | C2 | C3 | C4 | 115.6° | 180.0° |
| C2 | C1 | H1 | H2 | 120.0° | 119.9° |
| C2 | C1 | H1 | H3 | 120.0° | 120.1° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | H4 | H5 | 117.8° | 120.0° |
| C1 | C2 | C3 | H6 | 5.1° | 60.0° |
| C1 | C2 | C3 | H7 | 123.8° | 60.0° |
| C18 | C17 | C16 | C22 | 178.1° | 179.7° |
| C18 | C17 | C22 | C21 | 1.3° | 0.5° |
| C18 | C17 | C16 | C15 | 178.0° | 0.3° |
| C18 | C17 | C16 | H20 | 2.0° | 179.8° |
| C17 | C18 | C19 | H22 | 179.1° | 179.9° |
| C18 | C17 | C22 | H25 | 178.7° | 179.8° |
| C20 | C21 | C22 | C17 | 0.1° | 0.5° |
| C20 | C21 | C22 | H24 | 180.0° | 179.7° |
| C21 | C20 | C19 | H22 | 179.5° | 180.0° |
| C20 | C21 | C22 | H25 | 179.9° | 179.7° |
| N4 | C7 | C8 | C9 | 0.7° | 0.3° |
| N4 | C7 | C8 | N1 | 179.4° | 179.7° |
| N4 | C7 | N1 | C5 | 10.3° | 174.7° |
| N4 | C7 | N1 | C6 | 170.2° | 5.3° |
| N4 | C7 | C8 | H15 | 179.3° | 179.7° |
| C7 | N4 | C25 | H28 | 179.5° | 179.7° |
| C2 | C3 | C4 | H6 | 120.6° | 120.0° |
| C2 | C3 | C4 | H7 | 120.7° | 120.0° |
| C2 | C3 | C4 | C5 | 76.5° | 180.0° |
| C3 | C2 | C1 | H1 | 180.0° | 60.0° |
| C3 | C2 | C1 | H2 | 60.0° | 180.0° |
| C3 | C2 | C1 | H3 | 60.0° | 60.1° |
| C3 | C2 | H4 | H5 | 117.8° | 120.0° |
| C2 | C3 | H6 | H7 | 118.0° | 120.0° |
| C2 | C3 | C4 | H8 | 162.9° | 59.9° |
| C2 | C3 | C4 | H9 | 44.2° | 60.0° |
| C3 | C4 | C5 | H8 | 120.6° | 120.0° |
| C3 | C4 | C5 | H9 | 120.7° | 120.0° |
| C3 | C4 | C5 | N1 | 135.9° | 180.0° |
| C4 | C3 | C2 | H4 | 123.7° | 60.0° |
| C4 | C3 | C2 | H5 | 5.1° | 60.0° |
| C4 | C3 | H6 | H7 | 118.0° | 120.0° |
| C3 | C4 | H8 | H9 | 118.0° | 119.9° |
| C3 | C4 | C5 | H10 | 103.3° | 60.0° |
| C3 | C4 | C5 | H11 | 15.1° | 60.0° |
| C9 | C10 | C11 | C23 | 179.2° | 179.9° |
| C9 | C10 | C11 | C12 | 179.5° | 180.0° |
| C9 | C10 | C23 | C13 | 178.9° | 180.0° |
| C10 | C9 | C8 | C7 | 180.0° | 179.9° |
| C10 | C9 | C8 | H15 | 0.0° | 0.0° |
| C9 | C10 | C11 | H16 | 0.5° | 0.1° |
| C9 | C10 | C23 | H26 | 1.1° | 0.1° |
| C10 | C9 | C24 | H27 | 0.1° | 0.1° |
| C8 | C9 | C10 | C11 | 123.8° | 0.0° |
| C8 | C9 | C10 | C23 | 57.0° | 180.0° |
| C9 | C8 | C7 | H15 | 180.0° | 180.0° |
| C9 | C8 | C7 | N1 | 179.9° | 180.0° |
| C8 | C9 | C24 | H27 | 179.3° | 180.0° |
| C16 | C17 | C22 | C21 | 179.4° | 179.8° |
| C17 | C16 | C15 | H20 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 179.7° | 180.0° |
| C17 | C16 | C15 | H19 | 0.3° | 0.1° |
| C16 | C17 | C18 | H21 | 0.0° | 0.0° |
| C16 | C17 | C22 | H25 | 0.6° | 0.0° |
| C17 | C22 | C21 | H25 | 180.0° | 179.7° |
| C22 | C17 | C16 | C15 | 0.1° | 180.0° |
| C22 | C17 | C16 | H20 | 179.9° | 0.0° |
| C22 | C17 | C18 | H21 | 178.2° | 179.8° |
| C17 | C22 | C21 | H24 | 179.9° | 179.7° |
| C22 | C21 | C20 | H23 | 178.9° | 179.8° |
| C10 | C11 | C12 | H16 | 180.0° | 179.9° |
| C11 | C10 | C23 | C13 | 0.3° | 0.1° |
| C10 | C11 | C12 | N2 | 0.2° | 0.0° |
| C10 | C11 | C12 | H17 | 179.8° | 180.0° |
| C11 | C10 | C23 | H26 | 179.7° | 180.0° |
| C23 | C10 | C11 | C12 | 0.3° | 0.1° |
| C10 | C23 | C13 | H26 | 180.0° | 179.9° |
| C10 | C23 | C13 | N2 | 1.2° | 0.1° |
| C10 | C23 | C13 | N3 | 178.6° | 180.0° |
| C23 | C10 | C11 | H16 | 179.7° | 180.0° |
| C11 | C12 | N2 | H17 | 180.0° | 180.0° |
| C11 | C12 | N2 | C13 | 0.6° | 0.0° |
| C23 | C13 | N2 | C12 | 1.2° | 0.0° |
| C23 | C13 | N2 | N3 | 177.6° | 179.9° |
| C23 | C13 | N3 | C14 | 71.3° | 174.9° |
| C23 | C13 | N3 | H18 | 108.7° | 5.2° |
| C12 | N2 | C13 | N3 | 178.8° | 180.0° |
| N2 | C12 | C11 | H16 | 179.8° | 180.0° |
| N2 | C13 | N3 | C14 | 106.3° | 5.0° |
| C13 | N2 | C12 | H17 | 179.4° | 180.0° |
| N2 | C13 | N3 | H18 | 73.7° | 174.9° |
| N2 | C13 | C23 | H26 | 178.8° | 180.0° |
| C13 | N3 | C14 | H18 | 180.0° | 179.9° |
| C13 | N3 | C14 | C15 | 127.0° | 174.9° |
| C13 | N3 | C14 | O1 | 49.4° | 5.0° |
| N3 | C13 | C23 | H26 | 1.4° | 0.1° |
| C16 | C15 | C14 | N3 | 42.8° | 179.9° |
| C16 | C15 | C14 | H19 | 180.0° | 179.9° |
| C16 | C15 | C14 | O1 | 133.6° | 0.0° |
| N3 | C14 | C15 | O1 | 176.3° | 180.0° |
| N3 | C14 | C15 | H19 | 137.3° | 0.0° |
| C8 | C7 | N1 | C5 | 169.2° | 5.0° |
| C8 | C7 | N1 | C6 | 10.3° | 175.0° |
| C7 | N1 | C5 | C4 | 69.5° | 90.0° |
| C7 | N1 | C5 | C6 | 179.5° | 180.0° |
| C7 | N1 | C5 | H10 | 169.7° | 30.0° |
| C7 | N1 | C5 | H11 | 51.3° | 150.0° |
| C7 | N1 | C6 | H12 | 180.0° | 90.0° |
| C7 | N1 | C6 | H13 | 60.0° | 30.0° |
| C7 | N1 | C6 | H14 | 60.0° | 150.0° |
| N1 | C7 | C8 | H15 | 0.1° | 0.0° |
| C4 | C5 | N1 | H10 | 120.8° | 120.0° |
| C4 | C5 | N1 | H11 | 120.8° | 120.0° |
| C4 | C5 | N1 | C6 | 111.0° | 90.0° |
| C5 | C4 | C3 | H6 | 44.1° | 60.0° |
| C5 | C4 | C3 | H7 | 162.9° | 60.0° |
| C5 | C4 | H8 | H9 | 118.0° | 120.0° |
| C4 | C5 | H10 | H11 | 117.6° | 120.0° |
| N1 | C5 | C4 | H8 | 15.3° | 60.0° |
| N1 | C5 | C4 | H9 | 103.4° | 60.0° |
| N1 | C5 | H10 | H11 | 117.5° | 120.0° |
| C5 | N1 | C6 | H12 | 0.5° | 90.0° |
| C5 | N1 | C6 | H13 | 119.5° | 150.0° |
| C5 | N1 | C6 | H14 | 120.5° | 30.0° |
| C15 | C14 | N3 | H18 | 53.0° | 5.2° |
| C14 | C15 | C16 | H20 | 0.3° | 0.1° |
| C6 | N1 | C5 | H10 | 9.8° | 150.0° |
| C6 | N1 | C5 | H11 | 128.2° | 30.0° |
| N1 | C6 | H12 | H13 | 120.0° | 120.0° |
| N1 | C6 | H12 | H14 | 120.0° | 120.1° |
| N1 | C6 | H13 | H14 | 120.0° | 120.1° |
| O1 | C14 | N3 | H18 | 130.6° | 174.9° |
| O1 | C14 | C15 | H19 | 46.4° | 179.9° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | H4 | 59.3° | 180.0° |
| H1 | C1 | C2 | H5 | 59.3° | 59.9° |
| H2 | C1 | C2 | H4 | 60.7° | 60.0° |
| H2 | C1 | C2 | H5 | 179.3° | 60.0° |
| H3 | C1 | C2 | H4 | 179.3° | 59.9° |
| H3 | C1 | C2 | H5 | 60.7° | 180.0° |
| H4 | C2 | C3 | H6 | 115.7° | 180.0° |
| H4 | C2 | C3 | H7 | 3.0° | 60.0° |
| H5 | C2 | C3 | H6 | 125.8° | 59.9° |
| H5 | C2 | C3 | H7 | 115.5° | 179.9° |
| H6 | C3 | C4 | H8 | 76.5° | 179.9° |
| H6 | C3 | C4 | H9 | 164.8° | 60.0° |
| H7 | C3 | C4 | H8 | 42.2° | 60.1° |
| H7 | C3 | C4 | H9 | 76.5° | 180.0° |
| H8 | C4 | C5 | H10 | 136.1° | 179.9° |
| H8 | C4 | C5 | H11 | 105.5° | 60.0° |
| H9 | C4 | C5 | H10 | 17.4° | 60.0° |
| H9 | C4 | C5 | H11 | 135.8° | NaN° |
| H12 | C6 | H13 | H14 | 120.0° | 119.9° |
| H16 | C11 | C12 | H17 | 0.2° | 0.0° |
| H19 | C15 | C16 | H20 | 179.7° | 180.0° |
| H21 | C18 | C19 | H22 | 0.9° | 0.0° |
| H22 | C19 | C20 | H23 | 0.5° | 0.1° |
| H23 | C20 | C21 | H24 | 1.1° | 0.0° |
| H24 | C21 | C22 | H25 | 0.1° | 0.0° |
| H27 | C24 | C25 | H28 | 0.6° | 0.0° |
