A1AAQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.38Å | 1.31Å | |
| C1 | N2 | doub | 1.30Å | 1.31Å | |
| C1 | C2 | sing | 1.48Å | 1.49Å | |
| C2 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | O1 | sing | 1.36Å | 1.37Å | |
| O1 | C6 | sing | 1.43Å | 1.42Å | |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.51Å | 1.50Å | |
| C12 | O2 | sing | 1.43Å | 1.43Å | |
| O2 | C13 | sing | 1.36Å | 1.37Å | |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.40Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.48Å | 1.49Å | |
| C17 | N3 | sing | 1.38Å | 1.31Å | |
| C17 | N4 | doub | 1.30Å | 1.31Å | |
| C16 | C18 | sing | 1.40Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | N5 | doub | 1.32Å | 1.34Å | Aromatic |
| C5 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C21 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | N5 | sing | 1.32Å | 1.34Å | Aromatic |
| C13 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| N3 | H16 | sing | 0.97Å | 1.00Å | |
| N3 | H17 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H20 | sing | 1.08Å | 1.08Å | |
| C19 | H21 | sing | 1.08Å | 1.08Å | |
| C20 | H22 | sing | 1.08Å | 1.08Å | |
| C21 | H23 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| N2 | H4 | sing | 0.97Å | 1.00Å | |
| N4 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | N2 | 120.1° | 120.0° |
| N1 | C1 | C2 | 120.2° | 120.0° |
| C1 | N1 | H2 | 120.0° | 120.0° |
| C1 | N1 | H1 | 120.0° | 120.0° |
| N2 | C1 | C2 | 119.6° | 120.0° |
| C1 | N2 | H4 | 112.0° | 120.0° |
| C1 | C2 | C3 | 120.7° | 120.1° |
| C1 | C2 | C21 | 120.5° | 120.1° |
| C2 | C3 | C4 | 120.8° | 119.9° |
| C3 | C2 | C21 | 118.8° | 119.8° |
| C2 | C3 | H5 | 119.6° | 120.0° |
| C3 | C4 | C5 | 119.8° | 120.1° |
| C3 | C4 | H6 | 120.1° | 119.9° |
| C4 | C3 | H5 | 119.6° | 120.1° |
| C4 | C5 | O1 | 118.3° | 119.9° |
| C4 | C5 | C20 | 120.1° | 120.1° |
| C5 | C4 | H6 | 120.1° | 119.9° |
| C5 | O1 | C6 | 118.2° | 117.0° |
| O1 | C5 | C20 | 121.5° | 119.9° |
| O1 | C6 | C7 | 109.7° | 109.5° |
| O1 | C6 | H7 | 109.4° | 109.5° |
| O1 | C6 | H8 | 109.4° | 109.4° |
| C6 | C7 | C8 | 122.7° | 119.6° |
| C6 | C7 | N5 | 114.6° | 119.6° |
| C7 | C6 | H7 | 109.4° | 109.5° |
| C7 | C6 | H8 | 109.4° | 109.5° |
| C7 | C8 | C9 | 118.3° | 119.1° |
| C8 | C7 | N5 | 122.8° | 120.8° |
| C7 | C8 | H9 | 120.8° | 120.4° |
| C8 | C9 | C10 | 119.3° | 118.4° |
| C9 | C8 | H9 | 120.8° | 120.5° |
| C8 | C9 | H10 | 120.4° | 120.7° |
| C9 | C10 | C11 | 119.0° | 119.2° |
| C9 | C10 | H11 | 120.5° | 120.4° |
| C10 | C9 | H10 | 120.4° | 120.8° |
| C10 | C11 | C12 | 123.1° | 119.6° |
| C10 | C11 | N5 | 121.9° | 120.8° |
| C11 | C10 | H11 | 120.5° | 120.4° |
| C11 | C12 | O2 | 110.5° | 109.5° |
| C12 | C11 | N5 | 115.0° | 119.6° |
| C11 | C12 | H12 | 109.2° | 109.4° |
| C11 | C12 | H13 | 109.2° | 109.5° |
| C12 | O2 | C13 | 119.4° | 117.0° |
| O2 | C12 | H12 | 109.2° | 109.5° |
| O2 | C12 | H13 | 109.2° | 109.5° |
| O2 | C13 | C14 | 116.1° | 119.9° |
| O2 | C13 | C19 | 124.2° | 119.9° |
| C13 | C14 | C15 | 119.9° | 120.1° |
| C14 | C13 | C19 | 119.7° | 120.2° |
| C13 | C14 | H14 | 120.0° | 120.0° |
| C14 | C15 | C16 | 121.1° | 119.9° |
| C15 | C14 | H14 | 120.0° | 120.0° |
| C14 | C15 | H15 | 119.5° | 120.0° |
| C15 | C16 | C17 | 120.5° | 120.1° |
| C15 | C16 | C18 | 118.5° | 119.8° |
| C16 | C15 | H15 | 119.5° | 120.0° |
| C16 | C17 | N3 | 120.2° | 120.0° |
| C16 | C17 | N4 | 120.2° | 120.0° |
| C17 | C16 | C18 | 121.0° | 120.1° |
| N3 | C17 | N4 | 119.5° | 120.0° |
| C17 | N3 | H16 | 120.0° | 120.0° |
| C17 | N3 | H17 | 120.0° | 120.0° |
| C17 | N4 | H18 | 112.0° | 120.0° |
| C16 | C18 | C19 | 121.0° | 119.9° |
| C16 | C18 | H20 | 119.5° | 120.0° |
| C18 | C19 | C13 | 119.8° | 120.0° |
| C19 | C18 | H20 | 119.5° | 120.1° |
| C18 | C19 | H21 | 120.1° | 120.0° |
| C11 | N5 | C7 | 118.7° | 121.7° |
| C5 | C20 | C21 | 119.5° | 120.1° |
| C5 | C20 | H22 | 120.3° | 120.0° |
| C20 | C21 | C2 | 121.0° | 119.9° |
| C21 | C20 | H22 | 120.2° | 120.0° |
| C20 | C21 | H23 | 119.5° | 120.1° |
| C2 | C21 | H23 | 119.5° | 120.0° |
| C13 | C19 | H21 | 120.1° | 120.0° |
| H16 | N3 | H17 | 120.0° | 120.0° |
| H2 | N1 | H1 | 120.0° | 120.0° |
| H7 | C6 | H8 | 109.5° | 109.4° |
| H12 | C12 | H13 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | N2 | C2 | 177.4° | 179.9° |
| N1 | C1 | C2 | C3 | 62.8° | 180.0° |
| N1 | C1 | C2 | C21 | 116.5° | 0.2° |
| C1 | N1 | H2 | H1 | 180.0° | 179.9° |
| N1 | C1 | N2 | H4 | 177.4° | 180.0° |
| N2 | C1 | C2 | C3 | 114.6° | 0.1° |
| N2 | C1 | C2 | C21 | 66.1° | 179.7° |
| N2 | C1 | N1 | H2 | 177.4° | 0.1° |
| N2 | C1 | N1 | H1 | 2.6° | 180.0° |
| C1 | C2 | C3 | C21 | 179.3° | 179.8° |
| C1 | C2 | C3 | C4 | 179.4° | 180.0° |
| C1 | C2 | C21 | C20 | 179.3° | 180.0° |
| C2 | C1 | N1 | H2 | 0.0° | 180.0° |
| C2 | C1 | N1 | H1 | 180.0° | 0.1° |
| C1 | C2 | C21 | H23 | 0.7° | 0.2° |
| C1 | C2 | C3 | H5 | 0.6° | 0.2° |
| C2 | C1 | N2 | H4 | 0.0° | 0.1° |
| C2 | C3 | C4 | H5 | 180.0° | 179.8° |
| C2 | C3 | C4 | C5 | 0.4° | 0.0° |
| C3 | C2 | C21 | C20 | 1.4° | 0.2° |
| C2 | C3 | C4 | H6 | 179.6° | 180.0° |
| C3 | C2 | C21 | H23 | 178.6° | 180.0° |
| C3 | C4 | C5 | H6 | 180.0° | 180.0° |
| C3 | C4 | C5 | O1 | 179.9° | 180.0° |
| C3 | C4 | C5 | C20 | 0.5° | 0.2° |
| C4 | C3 | C2 | C21 | 1.3° | 0.2° |
| C4 | C5 | O1 | C20 | 179.6° | 179.8° |
| C4 | C5 | O1 | C6 | 162.3° | 0.3° |
| C4 | C5 | C20 | C21 | 0.4° | 0.2° |
| C4 | C5 | C20 | H22 | 179.6° | 179.8° |
| C5 | C4 | C3 | H5 | 179.6° | 179.8° |
| C5 | O1 | C6 | C7 | 171.6° | 180.0° |
| O1 | C5 | C20 | C21 | 180.0° | 180.0° |
| O1 | C5 | C4 | H6 | 0.1° | 0.0° |
| C5 | O1 | C6 | H7 | 51.5° | 59.9° |
| C5 | O1 | C6 | H8 | 68.4° | 60.0° |
| O1 | C5 | C20 | H22 | 0.0° | 0.0° |
| O1 | C6 | C7 | H7 | 120.0° | 120.1° |
| O1 | C6 | C7 | H8 | 120.0° | 120.0° |
| O1 | C6 | C7 | C8 | 26.2° | 0.1° |
| C6 | O1 | C5 | C20 | 18.1° | 180.0° |
| O1 | C6 | C7 | N5 | 155.0° | 179.2° |
| O1 | C6 | H7 | H8 | 119.9° | 119.9° |
| C6 | C7 | C8 | N5 | 178.7° | 179.3° |
| C6 | C7 | C8 | C9 | 179.9° | 180.0° |
| C6 | C7 | N5 | C11 | 179.7° | 179.8° |
| C7 | C6 | H7 | H8 | 119.9° | 120.0° |
| C6 | C7 | C8 | H9 | 0.1° | 0.0° |
| C7 | C8 | C9 | H9 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.8° | 0.5° |
| C8 | C7 | N5 | C11 | 0.9° | 0.5° |
| C8 | C7 | C6 | H7 | 93.9° | 120.0° |
| C8 | C7 | C6 | H8 | 146.2° | 120.0° |
| C7 | C8 | C9 | H10 | 179.1° | 179.6° |
| C8 | C9 | C10 | H10 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.2° | 0.1° |
| C9 | C8 | C7 | N5 | 1.2° | 0.8° |
| C8 | C9 | C10 | H11 | 179.8° | 179.7° |
| C9 | C10 | C11 | H11 | 180.0° | 179.8° |
| C9 | C10 | C11 | C12 | 179.2° | 179.8° |
| C9 | C10 | C11 | N5 | 0.1° | 0.2° |
| C10 | C9 | C8 | H9 | 179.2° | 179.5° |
| C10 | C11 | C12 | N5 | 179.2° | 180.0° |
| C10 | C11 | C12 | O2 | 23.9° | 0.0° |
| C10 | C11 | N5 | C7 | 0.3° | 0.0° |
| C10 | C11 | C12 | H12 | 144.1° | 120.0° |
| C10 | C11 | C12 | H13 | 96.2° | 120.0° |
| C11 | C10 | C9 | H10 | 179.7° | 180.0° |
| C11 | C12 | O2 | H12 | 120.2° | 120.0° |
| C11 | C12 | O2 | H13 | 120.1° | 120.1° |
| C11 | C12 | O2 | C13 | 176.7° | 180.0° |
| C12 | C11 | N5 | C7 | 179.0° | 180.0° |
| C12 | C11 | C10 | H11 | 0.8° | 0.0° |
| C11 | C12 | H12 | H13 | 119.5° | 120.0° |
| C12 | O2 | C13 | C14 | 176.2° | 180.0° |
| O2 | C12 | C11 | N5 | 156.9° | 180.0° |
| C12 | O2 | C13 | C19 | 4.4° | 0.3° |
| O2 | C12 | H12 | H13 | 119.5° | 120.0° |
| O2 | C13 | C14 | C19 | 179.5° | 179.7° |
| O2 | C13 | C14 | C15 | 179.9° | 179.8° |
| O2 | C13 | C19 | C18 | 179.5° | 179.7° |
| C13 | O2 | C12 | H12 | 63.2° | 60.0° |
| C13 | O2 | C12 | H13 | 56.5° | 60.0° |
| O2 | C13 | C14 | H14 | 0.1° | 0.3° |
| O2 | C13 | C19 | H21 | 0.5° | 0.2° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 1.3° | 0.0° |
| C14 | C13 | C19 | C18 | 0.1° | 0.0° |
| C13 | C14 | C15 | H15 | 178.7° | 179.9° |
| C14 | C13 | C19 | H21 | 179.9° | 179.9° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 179.8° | 180.0° |
| C14 | C15 | C16 | C18 | 1.5° | 0.0° |
| C15 | C14 | C13 | C19 | 0.6° | 0.0° |
| C15 | C16 | C17 | C18 | 178.7° | 180.0° |
| C15 | C16 | C17 | N3 | 147.0° | 180.0° |
| C15 | C16 | C17 | N4 | 34.6° | 0.0° |
| C15 | C16 | C18 | C19 | 0.9° | 0.1° |
| C16 | C15 | C14 | H14 | 178.7° | 180.0° |
| C15 | C16 | C18 | H20 | 179.1° | 180.0° |
| C16 | C17 | N3 | N4 | 178.4° | 180.0° |
| C17 | C16 | C18 | C19 | 179.6° | 180.0° |
| C16 | C17 | N3 | H16 | 178.4° | 0.0° |
| C16 | C17 | N3 | H17 | 1.6° | 179.9° |
| C17 | C16 | C15 | H15 | 0.1° | 0.1° |
| C17 | C16 | C18 | H20 | 0.4° | 0.1° |
| C16 | C17 | N4 | H18 | 178.4° | 180.0° |
| N3 | C17 | C16 | C18 | 34.3° | 0.0° |
| C17 | N3 | H16 | H17 | 180.0° | 179.9° |
| N3 | C17 | N4 | H18 | 0.0° | 0.0° |
| N4 | C17 | C16 | C18 | 144.1° | 180.0° |
| N4 | C17 | N3 | H16 | 0.0° | 180.0° |
| N4 | C17 | N3 | H17 | 180.0° | 0.1° |
| C16 | C18 | C19 | H20 | 180.0° | 179.9° |
| C16 | C18 | C19 | C13 | 0.3° | 0.1° |
| C18 | C16 | C15 | H15 | 178.6° | 180.0° |
| C16 | C18 | C19 | H21 | 179.7° | 180.0° |
| C18 | C19 | C13 | H21 | 180.0° | 179.9° |
| N5 | C11 | C10 | H11 | 179.9° | 180.0° |
| N5 | C11 | C12 | H12 | 36.7° | 60.0° |
| N5 | C11 | C12 | H13 | 83.0° | 60.0° |
| C5 | C20 | C21 | H22 | 180.0° | 180.0° |
| C5 | C20 | C21 | C2 | 0.5° | 0.0° |
| C20 | C5 | C4 | H6 | 179.5° | 179.8° |
| C5 | C20 | C21 | H23 | 179.5° | 179.8° |
| C20 | C21 | C2 | H23 | 180.0° | 179.8° |
| C2 | C21 | C20 | H22 | 179.5° | 180.0° |
| C21 | C2 | C3 | H5 | 178.7° | 180.0° |
| N5 | C7 | C6 | H7 | 85.0° | 60.7° |
| N5 | C7 | C6 | H8 | 35.0° | 59.2° |
| N5 | C7 | C8 | H9 | 178.8° | 179.2° |
| C19 | C13 | C14 | H14 | 179.4° | 180.0° |
| C13 | C19 | C18 | H20 | 179.7° | 180.0° |
| H6 | C4 | C3 | H5 | 0.4° | 0.2° |
| H11 | C10 | C9 | H10 | 0.2° | 0.2° |
| H14 | C14 | C15 | H15 | 1.3° | 0.0° |
| H20 | C18 | C19 | H21 | 0.2° | 0.1° |
| H22 | C20 | C21 | H23 | 0.5° | 0.2° |
| H9 | C8 | C9 | H10 | 0.8° | 0.4° |
