A1E6Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.37Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| O3 | C6 | sing | 1.36Å | 1.36Å | |
| O3 | C11 | sing | 1.43Å | 1.43Å | |
| C6 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| O1 | C8 | sing | 1.45Å | 1.45Å | |
| O1 | C7 | sing | 1.35Å | 1.33Å | |
| C3 | C7 | sing | 1.47Å | 1.48Å | |
| C3 | C4 | doub | 1.40Å | 1.37Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | N1 | sing | 1.40Å | 1.43Å | |
| C7 | O2 | doub | 1.22Å | 1.20Å | |
| C10 | C9 | sing | 1.51Å | 1.52Å | |
| C10 | N2 | sing | 1.47Å | 1.44Å | |
| N1 | C9 | sing | 1.35Å | 1.36Å | |
| N1 | C12 | sing | 1.47Å | 1.46Å | |
| C20 | C19 | doub | 1.38Å | 1.37Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.37Å | Aromatic |
| O5 | C13 | doub | 1.21Å | 1.23Å | |
| C9 | O4 | doub | 1.21Å | 1.22Å | |
| C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| N2 | C13 | sing | 1.35Å | 1.34Å | |
| C13 | C14 | sing | 1.48Å | 1.48Å | |
| C21 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | N5 | doub | 1.32Å | 1.30Å | Aromatic |
| C14 | N3 | sing | 1.35Å | 1.31Å | Aromatic |
| C22 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| N5 | C15 | sing | 1.33Å | 1.31Å | Aromatic |
| C17 | C16 | sing | 1.51Å | 1.51Å | |
| N3 | N4 | sing | 1.29Å | 1.36Å | Aromatic |
| C15 | N4 | doub | 1.31Å | 1.32Å | Aromatic |
| C15 | C16 | sing | 1.51Å | 1.49Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.08Å | 1.08Å | |
| C21 | H8 | sing | 1.08Å | 1.08Å | |
| C22 | H9 | sing | 1.08Å | 1.08Å | |
| C1 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C2 | H20 | sing | 1.08Å | 1.08Å | |
| N2 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.9° | 120.1° |
| C1 | C2 | C3 | 120.6° | 120.1° |
| C2 | C1 | H10 | 120.1° | 119.9° |
| C1 | C2 | H20 | 119.7° | 119.9° |
| C1 | C6 | O3 | 124.6° | 120.3° |
| C1 | C6 | C5 | 119.4° | 120.0° |
| C6 | C1 | H10 | 120.1° | 119.9° |
| C2 | C3 | C7 | 122.6° | 120.1° |
| C2 | C3 | C4 | 119.5° | 119.8° |
| C3 | C2 | H20 | 119.7° | 119.9° |
| C6 | O3 | C11 | 116.7° | 117.2° |
| O3 | C6 | C5 | 116.0° | 119.7° |
| O3 | C11 | C10 | 106.3° | 110.5° |
| O3 | C11 | H11 | 110.3° | 109.2° |
| O3 | C11 | H12 | 110.3° | 109.2° |
| C6 | C5 | C4 | 120.5° | 120.2° |
| C6 | C5 | N1 | 119.8° | 119.3° |
| C11 | C10 | C9 | 115.4° | 109.8° |
| C11 | C10 | N2 | 111.2° | 109.3° |
| C11 | C10 | H6 | 105.6° | 109.6° |
| C10 | C11 | H11 | 110.3° | 109.3° |
| C10 | C11 | H12 | 110.2° | 109.3° |
| C8 | O1 | C7 | 115.6° | 117.0° |
| O1 | C8 | H3 | 109.5° | 109.4° |
| O1 | C8 | H4 | 109.5° | 109.5° |
| O1 | C8 | H5 | 109.5° | 109.4° |
| O1 | C7 | C3 | 112.7° | 120.0° |
| O1 | C7 | O2 | 123.3° | 120.0° |
| C7 | C3 | C4 | 117.8° | 120.1° |
| C3 | C7 | O2 | 124.1° | 120.0° |
| C3 | C4 | C5 | 120.1° | 119.7° |
| C3 | C4 | H2 | 120.0° | 120.2° |
| C4 | C5 | N1 | 119.8° | 120.5° |
| C5 | C4 | H2 | 119.9° | 120.2° |
| C5 | N1 | C9 | 122.2° | 119.4° |
| C5 | N1 | C12 | 119.8° | 120.3° |
| C9 | C10 | N2 | 111.8° | 109.4° |
| C10 | C9 | N1 | 115.8° | 119.6° |
| C10 | C9 | O4 | 121.9° | 120.2° |
| C9 | C10 | H6 | 105.6° | 109.4° |
| C10 | N2 | C13 | 121.0° | 120.0° |
| N2 | C10 | H6 | 106.5° | 109.4° |
| C10 | N2 | H21 | 119.5° | 120.0° |
| C9 | N1 | C12 | 118.0° | 120.3° |
| N1 | C9 | O4 | 122.2° | 120.2° |
| N1 | C12 | H13 | 109.5° | 109.5° |
| N1 | C12 | H14 | 109.5° | 109.5° |
| N1 | C12 | H15 | 109.5° | 109.5° |
| C19 | C20 | C21 | 119.8° | 120.0° |
| C20 | C19 | C18 | 120.0° | 120.0° |
| C19 | C20 | H7 | 120.1° | 120.0° |
| C20 | C19 | H19 | 120.0° | 120.0° |
| C20 | C21 | C22 | 120.4° | 120.0° |
| C21 | C20 | H7 | 120.1° | 120.0° |
| C20 | C21 | H8 | 119.9° | 120.0° |
| O5 | C13 | N2 | 122.6° | 120.0° |
| O5 | C13 | C14 | 121.0° | 120.0° |
| C19 | C18 | C17 | 121.0° | 120.0° |
| C19 | C18 | H18 | 119.5° | 120.0° |
| C18 | C19 | H19 | 120.0° | 120.0° |
| N2 | C13 | C14 | 116.3° | 120.0° |
| C13 | N2 | H21 | 119.5° | 120.0° |
| C13 | C14 | N5 | 124.8° | 126.5° |
| C13 | C14 | N3 | 122.8° | 126.4° |
| C21 | C22 | C17 | 120.6° | 120.0° |
| C22 | C21 | H8 | 119.8° | 120.0° |
| C21 | C22 | H9 | 119.7° | 120.0° |
| C18 | C17 | C22 | 118.3° | 120.0° |
| C18 | C17 | C16 | 120.7° | 120.0° |
| C17 | C18 | H18 | 119.5° | 120.0° |
| N5 | C14 | N3 | 112.4° | 107.1° |
| C14 | N5 | C15 | 107.2° | 107.3° |
| C14 | N3 | N4 | 103.4° | 108.1° |
| C14 | N3 | H1 | 128.3° | 126.0° |
| C22 | C17 | C16 | 121.0° | 120.0° |
| C17 | C22 | H9 | 119.7° | 120.0° |
| N5 | C15 | N4 | 107.5° | 108.5° |
| N5 | C15 | C16 | 125.3° | 125.8° |
| C17 | C16 | C15 | 112.7° | 109.5° |
| C17 | C16 | H16 | 108.7° | 109.5° |
| C17 | C16 | H17 | 108.6° | 109.5° |
| N3 | N4 | C15 | 109.4° | 109.0° |
| N4 | N3 | H1 | 128.3° | 125.9° |
| N4 | C15 | C16 | 127.2° | 125.7° |
| C15 | C16 | H16 | 108.6° | 109.5° |
| C15 | C16 | H17 | 108.7° | 109.5° |
| H3 | C8 | H4 | 109.5° | 109.5° |
| H3 | C8 | H5 | 109.5° | 109.5° |
| H4 | C8 | H5 | 109.5° | 109.5° |
| H11 | C11 | H12 | 109.5° | 109.3° |
| H13 | C12 | H14 | 109.5° | 109.4° |
| H13 | C12 | H15 | 109.5° | 109.5° |
| H14 | C12 | H15 | 109.4° | 109.4° |
| H16 | C16 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H10 | 180.0° | 180.0° |
| C1 | C2 | C3 | H20 | 180.0° | 179.9° |
| C2 | C1 | C6 | O3 | 179.9° | 179.6° |
| C2 | C1 | C6 | C5 | 0.4° | 0.2° |
| C1 | C2 | C3 | C7 | 179.1° | 179.8° |
| C1 | C2 | C3 | C4 | 0.1° | 0.1° |
| C6 | C1 | C2 | C3 | 0.2° | 0.0° |
| C1 | C6 | O3 | C5 | 179.7° | 179.7° |
| C1 | C6 | O3 | C11 | 96.8° | 104.5° |
| C1 | C6 | C5 | C4 | 0.3° | 0.3° |
| C1 | C6 | C5 | N1 | 179.1° | 179.6° |
| C6 | C1 | C2 | H20 | 179.8° | 179.9° |
| C2 | C3 | C7 | O1 | 5.7° | 0.1° |
| C2 | C3 | C7 | C4 | 178.9° | 179.9° |
| C2 | C3 | C4 | C5 | 0.3° | 0.1° |
| C2 | C3 | C7 | O2 | 172.8° | 180.0° |
| C2 | C3 | C4 | H2 | 179.7° | 179.9° |
| C3 | C2 | C1 | H10 | 179.8° | 180.0° |
| C6 | O3 | C11 | C10 | 56.0° | 43.7° |
| O3 | C6 | C5 | C4 | 180.0° | 179.5° |
| O3 | C6 | C5 | N1 | 0.6° | 0.7° |
| O3 | C6 | C1 | H10 | 0.1° | 0.5° |
| C6 | O3 | C11 | H11 | 175.5° | 76.5° |
| C6 | O3 | C11 | H12 | 63.5° | 164.0° |
| C11 | O3 | C6 | C5 | 82.9° | 75.2° |
| O3 | C11 | C10 | H11 | 119.5° | 120.2° |
| O3 | C11 | C10 | H12 | 119.5° | 120.2° |
| O3 | C11 | C10 | C9 | 38.2° | 44.1° |
| O3 | C11 | C10 | N2 | 166.8° | 164.1° |
| O3 | C11 | C10 | H6 | 78.1° | 76.1° |
| O3 | C11 | H11 | H12 | 121.5° | 119.4° |
| C6 | C5 | C4 | C3 | 0.1° | 0.1° |
| C6 | C5 | C4 | N1 | 179.4° | 179.9° |
| C6 | C5 | N1 | C9 | 46.9° | 48.8° |
| C6 | C5 | N1 | C12 | 135.0° | 131.0° |
| C6 | C5 | C4 | H2 | 179.9° | 179.9° |
| C5 | C6 | C1 | H10 | 179.6° | 179.8° |
| C11 | C10 | C9 | N2 | 128.4° | 119.9° |
| C11 | C10 | C9 | H6 | 116.2° | 120.3° |
| C11 | C10 | N2 | H6 | 114.6° | 120.0° |
| C11 | C10 | C9 | N1 | 71.8° | 74.6° |
| C11 | C10 | C9 | O4 | 109.7° | 105.4° |
| C11 | C10 | N2 | C13 | 84.7° | 154.8° |
| C10 | C11 | H11 | H12 | 121.5° | 119.7° |
| C11 | C10 | N2 | H21 | 95.3° | 25.3° |
| C8 | O1 | C7 | C3 | 167.5° | 180.0° |
| C8 | O1 | C7 | O2 | 11.1° | 0.0° |
| O1 | C8 | H3 | H4 | 120.0° | 120.0° |
| O1 | C8 | H3 | H5 | 120.0° | 119.9° |
| O1 | C8 | H4 | H5 | 120.0° | 120.0° |
| O1 | C7 | C3 | O2 | 178.6° | 179.9° |
| O1 | C7 | C3 | C4 | 175.3° | 180.0° |
| C7 | O1 | C8 | H3 | 180.0° | 60.0° |
| C7 | O1 | C8 | H4 | 60.0° | 60.0° |
| C7 | O1 | C8 | H5 | 60.0° | 180.0° |
| C7 | C3 | C4 | C5 | 179.3° | 179.9° |
| C7 | C3 | C4 | H2 | 0.7° | 0.1° |
| C7 | C3 | C2 | H20 | 0.9° | 0.1° |
| C3 | C4 | C5 | H2 | 180.0° | 180.0° |
| C3 | C4 | C5 | N1 | 179.5° | 179.7° |
| C4 | C3 | C7 | O2 | 6.1° | 0.1° |
| C4 | C3 | C2 | H20 | 179.9° | 179.9° |
| C4 | C5 | N1 | C9 | 132.5° | 131.3° |
| C4 | C5 | N1 | C12 | 45.6° | 48.8° |
| C5 | N1 | C9 | C10 | 3.3° | 3.8° |
| C5 | N1 | C9 | C12 | 178.1° | 179.8° |
| C5 | N1 | C9 | O4 | 178.2° | 176.2° |
| N1 | C5 | C4 | H2 | 0.5° | 0.3° |
| C5 | N1 | C12 | H13 | 180.0° | 179.8° |
| C5 | N1 | C12 | H14 | 60.0° | 60.2° |
| C5 | N1 | C12 | H15 | 60.0° | 59.7° |
| C9 | C10 | N2 | H6 | 114.9° | 119.8° |
| C10 | C9 | N1 | O4 | 178.5° | 180.0° |
| C10 | C9 | N1 | C12 | 174.8° | 176.4° |
| C9 | C10 | N2 | C13 | 144.8° | 85.0° |
| C9 | C10 | C11 | H11 | 81.3° | 164.3° |
| C9 | C10 | C11 | H12 | 157.7° | 76.1° |
| C9 | C10 | N2 | H21 | 35.2° | 94.9° |
| N2 | C10 | C9 | N1 | 159.8° | 165.5° |
| C10 | N2 | C13 | O5 | 5.6° | 0.0° |
| N2 | C10 | C9 | O4 | 18.7° | 14.5° |
| C10 | N2 | C13 | H21 | 180.0° | 180.0° |
| C10 | N2 | C13 | C14 | 173.2° | 180.0° |
| N2 | C10 | C11 | H11 | 47.3° | 75.8° |
| N2 | C10 | C11 | H12 | 73.7° | 43.9° |
| N1 | C9 | C10 | H6 | 44.4° | 45.7° |
| C9 | N1 | C12 | H13 | 1.8° | 0.0° |
| C9 | N1 | C12 | H14 | 118.2° | 120.0° |
| C9 | N1 | C12 | H15 | 121.9° | 120.1° |
| C12 | N1 | C9 | O4 | 3.7° | 3.6° |
| N1 | C12 | H13 | H14 | 120.0° | 120.1° |
| N1 | C12 | H13 | H15 | 120.0° | 120.0° |
| N1 | C12 | H14 | H15 | 120.0° | 120.0° |
| C19 | C20 | C21 | H7 | 180.0° | 179.7° |
| C20 | C19 | C18 | H19 | 180.0° | 179.8° |
| C19 | C20 | C21 | C22 | 0.3° | 0.3° |
| C20 | C19 | C18 | C17 | 0.2° | 0.0° |
| C19 | C20 | C21 | H8 | 179.6° | 180.0° |
| C20 | C19 | C18 | H18 | 179.7° | 180.0° |
| C21 | C20 | C19 | C18 | 0.1° | 0.3° |
| C20 | C21 | C22 | H8 | 180.0° | 179.6° |
| C20 | C21 | C22 | C17 | 0.6° | 0.1° |
| C20 | C21 | C22 | H9 | 179.4° | 180.0° |
| C21 | C20 | C19 | H19 | 180.0° | 180.0° |
| O5 | C13 | N2 | C14 | 178.8° | 179.9° |
| O5 | C13 | C14 | N5 | 6.0° | 180.0° |
| O5 | C13 | C14 | N3 | 173.6° | 0.0° |
| O5 | C13 | N2 | H21 | 174.4° | 180.0° |
| O4 | C9 | C10 | H6 | 134.1° | 134.3° |
| C19 | C18 | C17 | H18 | 180.0° | 180.0° |
| C19 | C18 | C17 | C22 | 0.0° | 0.3° |
| C19 | C18 | C17 | C16 | 179.8° | 180.0° |
| C18 | C19 | C20 | H7 | 179.9° | 180.0° |
| N2 | C13 | C14 | N5 | 175.2° | 0.0° |
| N2 | C13 | C14 | N3 | 5.2° | 180.0° |
| C13 | N2 | C10 | H6 | 29.9° | 34.8° |
| C13 | C14 | N5 | N3 | 179.6° | 180.0° |
| C13 | C14 | N5 | C15 | 179.3° | 179.7° |
| C13 | C14 | N3 | N4 | 179.4° | 180.0° |
| C13 | C14 | N3 | H1 | 0.6° | 0.2° |
| C14 | C13 | N2 | H21 | 6.8° | 0.1° |
| C21 | C22 | C17 | C18 | 0.5° | 0.2° |
| C21 | C22 | C17 | H9 | 180.0° | 179.9° |
| C21 | C22 | C17 | C16 | 179.7° | 180.0° |
| C22 | C21 | C20 | H7 | 179.7° | 180.0° |
| C18 | C17 | C22 | C16 | 179.8° | 179.8° |
| C18 | C17 | C16 | C15 | 74.5° | 89.8° |
| C18 | C17 | C22 | H9 | 179.6° | 179.7° |
| C18 | C17 | C16 | H16 | 46.0° | 150.3° |
| C18 | C17 | C16 | H17 | 165.0° | 30.3° |
| C17 | C18 | C19 | H19 | 179.8° | 179.7° |
| N5 | C14 | N3 | N4 | 0.3° | 0.0° |
| C14 | N5 | C15 | N4 | 0.2° | 0.4° |
| C14 | N5 | C15 | C16 | 179.8° | 179.9° |
| N5 | C14 | N3 | H1 | 179.7° | 179.8° |
| N3 | C14 | N5 | C15 | 0.3° | 0.2° |
| C14 | N3 | N4 | H1 | 180.0° | 179.8° |
| C14 | N3 | N4 | C15 | 0.1° | 0.3° |
| C22 | C17 | C16 | C15 | 105.3° | 90.0° |
| C17 | C22 | C21 | H8 | 179.4° | 179.7° |
| C22 | C17 | C16 | H16 | 134.2° | 30.0° |
| C22 | C17 | C16 | H17 | 15.2° | 150.0° |
| C22 | C17 | C18 | H18 | 180.0° | 179.7° |
| N5 | C15 | C16 | C17 | 60.1° | 90.5° |
| N5 | C15 | N4 | N3 | 0.0° | 0.4° |
| N5 | C15 | N4 | C16 | 179.6° | 179.5° |
| N5 | C15 | C16 | H16 | 179.4° | 29.5° |
| N5 | C15 | C16 | H17 | 60.4° | 149.5° |
| C17 | C16 | C15 | N4 | 119.5° | 90.1° |
| C17 | C16 | C15 | H16 | 120.5° | 120.0° |
| C17 | C16 | C15 | H17 | 120.5° | 120.0° |
| C16 | C17 | C22 | H9 | 0.2° | 0.1° |
| C17 | C16 | H16 | H17 | 118.5° | 120.0° |
| C16 | C17 | C18 | H18 | 0.2° | 0.0° |
| N3 | N4 | C15 | C16 | 179.7° | 179.9° |
| C15 | N4 | N3 | H1 | 179.9° | 180.0° |
| N4 | C15 | C16 | H16 | 1.0° | 149.9° |
| N4 | C15 | C16 | H17 | 120.0° | 29.9° |
| C15 | C16 | H16 | H17 | 118.5° | 120.0° |
| H3 | C8 | H4 | H5 | 120.0° | 120.1° |
| H6 | C10 | C11 | H11 | 162.4° | 44.1° |
| H6 | C10 | C11 | H12 | 41.4° | 163.7° |
| H6 | C10 | N2 | H21 | 150.1° | 145.2° |
| H7 | C20 | C21 | H8 | 0.4° | 0.3° |
| H7 | C20 | C19 | H19 | 0.0° | 0.3° |
| H8 | C21 | C22 | H9 | 0.6° | 0.4° |
| H10 | C1 | C2 | H20 | 0.2° | 0.1° |
| H13 | C12 | H14 | H15 | 120.0° | 120.0° |
| H18 | C18 | C19 | H19 | 0.2° | 0.3° |
