A1CQY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C19 | sing | 1.55Å | 1.53Å | |
| C18 | C17 | sing | 1.55Å | 1.51Å | |
| C19 | N6 | sing | 1.47Å | 1.47Å | |
| C17 | C16 | sing | 1.55Å | 1.49Å | |
| N6 | C16 | sing | 1.47Å | 1.46Å | |
| N6 | C15 | sing | 1.35Å | 1.34Å | |
| O2 | C15 | doub | 1.21Å | 1.22Å | |
| C15 | C14 | sing | 1.51Å | 1.52Å | |
| C14 | N5 | sing | 1.46Å | 1.45Å | |
| N5 | C13 | sing | 1.35Å | 1.34Å | |
| O1 | C13 | doub | 1.22Å | 1.24Å | |
| C13 | C12 | sing | 1.48Å | 1.48Å | |
| C11 | C12 | doub | 1.40Å | 1.41Å | Aromatic |
| C11 | N4 | sing | 1.31Å | 1.32Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C20 | sing | 1.40Å | 1.40Å | Aromatic |
| N4 | C10 | doub | 1.33Å | 1.35Å | Aromatic |
| N3 | C8 | doub | 1.32Å | 1.33Å | Aromatic |
| C5 | C4 | sing | 1.51Å | 1.50Å | |
| C5 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.53Å | 1.55Å | |
| C20 | C21 | doub | 1.40Å | 1.42Å | Aromatic |
| C10 | C21 | sing | 1.41Å | 1.44Å | Aromatic |
| C10 | N2 | sing | 1.37Å | 1.34Å | Aromatic |
| C3 | N2 | sing | 1.46Å | 1.45Å | |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C2 | sing | 1.46Å | 1.43Å | Aromatic |
| N2 | N1 | sing | 1.40Å | 1.37Å | Aromatic |
| N1 | C2 | doub | 1.30Å | 1.33Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.49Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| N5 | H13 | sing | 0.97Å | 1.00Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å | |
| C20 | CL1 | sing | 1.74Å | 1.77Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C18 | C17 | 101.1° | 102.9° |
| C18 | C19 | N6 | 102.4° | 107.2° |
| C19 | C18 | H21 | 111.5° | 110.7° |
| C19 | C18 | H20 | 111.5° | 110.7° |
| C18 | C19 | H22 | 111.2° | 109.9° |
| C18 | C19 | H23 | 111.2° | 110.0° |
| C18 | C17 | C16 | 102.6° | 101.6° |
| C18 | C17 | H19 | 111.1° | 111.0° |
| C18 | C17 | H18 | 111.2° | 111.1° |
| C17 | C18 | H21 | 111.5° | 110.8° |
| C17 | C18 | H20 | 111.5° | 110.7° |
| C19 | N6 | C16 | 110.2° | 108.7° |
| C19 | N6 | C15 | 122.5° | 125.7° |
| N6 | C19 | H22 | 111.2° | 109.9° |
| N6 | C19 | H23 | 111.2° | 109.9° |
| C17 | C16 | N6 | 103.8° | 104.9° |
| C17 | C16 | H17 | 110.9° | 110.4° |
| C17 | C16 | H16 | 110.9° | 110.4° |
| C16 | C17 | H19 | 111.2° | 111.0° |
| C16 | C17 | H18 | 111.1° | 111.0° |
| C16 | N6 | C15 | 127.1° | 125.7° |
| N6 | C16 | H17 | 110.9° | 110.4° |
| N6 | C16 | H16 | 110.9° | 110.4° |
| N6 | C15 | O2 | 119.5° | 120.0° |
| N6 | C15 | C14 | 118.0° | 120.0° |
| O2 | C15 | C14 | 122.4° | 120.0° |
| C15 | C14 | N5 | 109.1° | 109.5° |
| C15 | C14 | H15 | 109.6° | 109.5° |
| C15 | C14 | H14 | 109.5° | 109.4° |
| C14 | N5 | C13 | 119.0° | 120.0° |
| C14 | N5 | H13 | 120.5° | 120.0° |
| N5 | C14 | H15 | 109.6° | 109.5° |
| N5 | C14 | H14 | 109.6° | 109.5° |
| N5 | C13 | O1 | 120.8° | 120.0° |
| N5 | C13 | C12 | 113.8° | 120.0° |
| C13 | N5 | H13 | 120.5° | 120.0° |
| O1 | C13 | C12 | 123.9° | 120.0° |
| C13 | C12 | C11 | 117.5° | 120.4° |
| C13 | C12 | C20 | 120.0° | 120.4° |
| C12 | C11 | N4 | 121.9° | 121.4° |
| C11 | C12 | C20 | 122.5° | 119.1° |
| C12 | C11 | H12 | 119.0° | 119.3° |
| C11 | N4 | C10 | 116.2° | 121.9° |
| N4 | C11 | H12 | 119.1° | 119.3° |
| C6 | C7 | N3 | 123.0° | 120.8° |
| C7 | C6 | C5 | 118.6° | 119.1° |
| C7 | C6 | H8 | 120.7° | 120.5° |
| C6 | C7 | H9 | 118.5° | 119.6° |
| C7 | N3 | C8 | 118.1° | 121.7° |
| N3 | C7 | H9 | 118.5° | 119.6° |
| C6 | C5 | C4 | 121.1° | 120.8° |
| C6 | C5 | C9 | 118.1° | 118.4° |
| C5 | C6 | H8 | 120.7° | 120.4° |
| C12 | C20 | C21 | 117.1° | 117.9° |
| C12 | C20 | CL1 | 125.4° | 121.0° |
| N4 | C10 | C21 | 127.3° | 120.2° |
| N4 | C10 | N2 | 126.7° | 133.2° |
| N3 | C8 | C9 | 122.8° | 120.8° |
| N3 | C8 | H10 | 118.6° | 119.6° |
| C4 | C5 | C9 | 120.5° | 120.8° |
| C5 | C4 | C3 | 109.8° | 109.5° |
| C5 | C4 | H7 | 109.4° | 109.5° |
| C5 | C4 | H6 | 109.4° | 109.5° |
| C5 | C9 | C8 | 119.3° | 119.2° |
| C5 | C9 | H11 | 120.4° | 120.4° |
| C4 | C3 | N2 | 109.2° | 109.5° |
| C4 | C3 | H5 | 109.5° | 109.5° |
| C4 | C3 | H4 | 109.6° | 109.5° |
| C3 | C4 | H7 | 109.4° | 109.4° |
| C3 | C4 | H6 | 109.4° | 109.5° |
| C20 | C21 | C10 | 114.8° | 119.5° |
| C20 | C21 | C2 | 140.0° | 134.1° |
| C21 | C20 | CL1 | 117.5° | 121.1° |
| C21 | C10 | N2 | 105.9° | 106.6° |
| C10 | C21 | C2 | 105.2° | 106.4° |
| C10 | N2 | C3 | 128.1° | 125.3° |
| C10 | N2 | N1 | 111.7° | 109.3° |
| C3 | N2 | N1 | 120.0° | 125.4° |
| N2 | C3 | H5 | 109.5° | 109.5° |
| N2 | C3 | H4 | 109.5° | 109.4° |
| C9 | C8 | H10 | 118.6° | 119.6° |
| C8 | C9 | H11 | 120.4° | 120.4° |
| C21 | C2 | N1 | 108.6° | 107.6° |
| C21 | C2 | C1 | 131.8° | 126.2° |
| N2 | N1 | C2 | 108.2° | 110.1° |
| N1 | C2 | C1 | 119.0° | 126.2° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| H5 | C3 | H4 | 109.5° | 109.5° |
| H7 | C4 | H6 | 109.5° | 109.4° |
| H17 | C16 | H16 | 109.4° | 110.3° |
| H19 | C17 | H18 | 109.5° | 110.8° |
| H1 | C1 | H2 | 109.4° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H15 | C14 | H14 | 109.5° | 109.5° |
| H21 | C18 | H20 | 109.5° | 110.8° |
| H22 | C19 | H23 | 109.5° | 110.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C18 | C17 | H21 | 118.6° | 118.3° |
| C19 | C18 | C17 | H20 | 118.6° | 118.4° |
| C18 | C19 | N6 | H22 | 118.8° | 119.4° |
| C18 | C19 | N6 | H23 | 118.9° | 119.5° |
| C19 | C18 | C17 | C16 | 44.7° | 35.5° |
| C18 | C19 | N6 | C16 | 15.8° | 1.1° |
| C18 | C19 | N6 | C15 | 169.2° | 179.0° |
| C19 | C18 | C17 | H19 | 74.2° | 82.6° |
| C19 | C18 | C17 | H18 | 163.6° | 153.6° |
| C19 | C18 | H21 | H20 | 123.9° | 123.3° |
| C18 | C19 | H22 | H23 | 123.3° | 121.2° |
| C17 | C18 | C19 | N6 | 36.6° | 22.2° |
| C18 | C17 | C16 | H19 | 118.9° | 118.1° |
| C18 | C17 | C16 | H18 | 118.9° | 118.2° |
| C18 | C17 | C16 | N6 | 35.1° | 37.1° |
| C18 | C17 | C16 | H17 | 154.2° | 81.8° |
| C18 | C17 | C16 | H16 | 84.0° | 155.9° |
| C18 | C17 | H19 | H18 | 123.2° | 123.9° |
| C17 | C18 | H21 | H20 | 123.9° | 123.3° |
| C17 | C18 | C19 | H22 | 155.4° | 141.6° |
| C17 | C18 | C19 | H23 | 82.3° | 97.2° |
| C19 | N6 | C16 | C17 | 12.0° | 24.2° |
| C19 | N6 | C16 | C15 | 174.8° | 180.0° |
| C19 | N6 | C15 | O2 | 0.1° | 180.0° |
| C19 | N6 | C15 | C14 | 176.7° | 0.1° |
| C19 | N6 | C16 | H17 | 131.1° | 94.7° |
| C19 | N6 | C16 | H16 | 107.1° | 143.1° |
| N6 | C19 | C18 | H21 | 155.2° | 140.6° |
| N6 | C19 | C18 | H20 | 82.0° | 96.2° |
| N6 | C19 | H22 | H23 | 123.3° | 121.0° |
| C17 | C16 | N6 | H17 | 119.1° | 118.9° |
| C17 | C16 | N6 | H16 | 119.1° | 118.9° |
| C17 | C16 | N6 | C15 | 162.8° | 155.9° |
| C17 | C16 | H17 | H16 | 122.6° | 122.3° |
| C16 | C17 | H19 | H18 | 123.2° | 123.8° |
| C16 | C17 | C18 | H21 | 163.3° | 153.8° |
| C16 | C17 | C18 | H20 | 73.9° | 82.9° |
| C16 | N6 | C15 | O2 | 174.2° | 0.0° |
| C16 | N6 | C15 | C14 | 2.6° | 180.0° |
| N6 | C16 | H17 | H16 | 122.6° | 122.2° |
| N6 | C16 | C17 | H19 | 83.7° | 81.0° |
| N6 | C16 | C17 | H18 | 154.0° | 155.2° |
| C16 | N6 | C19 | H22 | 134.6° | 118.3° |
| C16 | N6 | C19 | H23 | 103.1° | 120.6° |
| N6 | C15 | O2 | C14 | 176.6° | 179.9° |
| N6 | C15 | C14 | N5 | 157.9° | 180.0° |
| C15 | N6 | C16 | H17 | 43.7° | 85.2° |
| C15 | N6 | C16 | H16 | 78.1° | 37.0° |
| N6 | C15 | C14 | H15 | 82.2° | 59.9° |
| N6 | C15 | C14 | H14 | 38.0° | 60.0° |
| C15 | N6 | C19 | H22 | 50.4° | 61.6° |
| C15 | N6 | C19 | H23 | 71.9° | 59.5° |
| O2 | C15 | C14 | N5 | 25.4° | 0.0° |
| O2 | C15 | C14 | H15 | 94.5° | 120.0° |
| O2 | C15 | C14 | H14 | 145.4° | 120.1° |
| C15 | C14 | N5 | H15 | 119.9° | 120.0° |
| C15 | C14 | N5 | H14 | 119.9° | 119.9° |
| C15 | C14 | N5 | C13 | 149.0° | 180.0° |
| C15 | C14 | N5 | H13 | 31.0° | 0.0° |
| C15 | C14 | H15 | H14 | 120.2° | 119.9° |
| C14 | N5 | C13 | H13 | 180.0° | 180.0° |
| C14 | N5 | C13 | O1 | 12.8° | 0.0° |
| C14 | N5 | C13 | C12 | 179.4° | 180.0° |
| N5 | C14 | H15 | H14 | 120.2° | 120.1° |
| N5 | C13 | O1 | C12 | 165.2° | 180.0° |
| N5 | C13 | C12 | C11 | 115.0° | 0.0° |
| N5 | C13 | C12 | C20 | 65.5° | 180.0° |
| C13 | N5 | C14 | H15 | 29.0° | 60.0° |
| C13 | N5 | C14 | H14 | 91.1° | 60.0° |
| O1 | C13 | C12 | C11 | 51.2° | 180.0° |
| O1 | C13 | C12 | C20 | 128.4° | 0.0° |
| O1 | C13 | N5 | H13 | 167.2° | 180.0° |
| C13 | C12 | C11 | C20 | 179.5° | 180.0° |
| C13 | C12 | C11 | N4 | 174.7° | 180.0° |
| C13 | C12 | C20 | C21 | 175.4° | 180.0° |
| C13 | C12 | C11 | H12 | 5.3° | 0.0° |
| C12 | C13 | N5 | H13 | 0.6° | 0.0° |
| C13 | C12 | C20 | CL1 | 0.5° | 0.1° |
| C12 | C11 | N4 | H12 | 180.0° | 180.0° |
| C12 | C11 | N4 | C10 | 4.1° | 0.0° |
| C11 | C12 | C20 | C21 | 5.1° | 0.0° |
| C11 | C12 | C20 | CL1 | 179.0° | 180.0° |
| N4 | C11 | C12 | C20 | 5.8° | 0.0° |
| C11 | N4 | C10 | C21 | 2.5° | 0.0° |
| C11 | N4 | C10 | N2 | 179.8° | 180.0° |
| C6 | C7 | N3 | H9 | 180.0° | 179.9° |
| C7 | C6 | C5 | H8 | 180.0° | 179.9° |
| C6 | C7 | N3 | C8 | 3.0° | 0.2° |
| C7 | C6 | C5 | C4 | 179.5° | 180.0° |
| C7 | C6 | C5 | C9 | 4.6° | 0.4° |
| N3 | C7 | C6 | C5 | 5.7° | 0.1° |
| C7 | N3 | C8 | C9 | 0.6° | 0.2° |
| N3 | C7 | C6 | H8 | 174.3° | 180.0° |
| C7 | N3 | C8 | H10 | 179.5° | 179.7° |
| C6 | C5 | C4 | C9 | 174.7° | 179.6° |
| C6 | C5 | C4 | C3 | 80.5° | 89.7° |
| C6 | C5 | C9 | C8 | 1.4° | 0.3° |
| C6 | C5 | C4 | H7 | 39.5° | 150.3° |
| C6 | C5 | C4 | H6 | 159.4° | 30.3° |
| C5 | C6 | C7 | H9 | 174.3° | 180.0° |
| C6 | C5 | C9 | H11 | 178.6° | 179.7° |
| C12 | C20 | C21 | CL1 | 176.2° | 180.0° |
| C12 | C20 | C21 | C10 | 3.2° | 0.0° |
| C12 | C20 | C21 | C2 | 178.9° | 179.5° |
| C20 | C12 | C11 | H12 | 174.3° | 180.0° |
| N4 | C10 | C21 | C20 | 2.0° | 0.0° |
| N4 | C10 | C21 | N2 | 177.8° | 180.0° |
| N4 | C10 | N2 | C3 | 1.3° | 0.3° |
| N4 | C10 | C21 | C2 | 179.3° | 179.6° |
| N4 | C10 | N2 | N1 | 175.9° | 179.8° |
| C10 | N4 | C11 | H12 | 175.9° | 180.0° |
| N3 | C8 | C9 | C5 | 1.3° | 0.0° |
| N3 | C8 | C9 | H10 | 180.0° | 180.0° |
| C8 | N3 | C7 | H9 | 177.0° | 179.7° |
| N3 | C8 | C9 | H11 | 178.7° | 179.9° |
| C5 | C4 | C3 | H7 | 120.0° | 120.0° |
| C5 | C4 | C3 | H6 | 120.0° | 120.0° |
| C5 | C4 | C3 | N2 | 175.2° | 180.0° |
| C4 | C5 | C9 | C8 | 176.2° | 180.0° |
| C5 | C4 | C3 | H5 | 55.2° | 60.0° |
| C5 | C4 | C3 | H4 | 64.9° | 60.0° |
| C5 | C4 | H7 | H6 | 119.8° | 120.0° |
| C4 | C5 | C6 | H8 | 0.6° | 0.1° |
| C4 | C5 | C9 | H11 | 3.8° | 0.0° |
| C9 | C5 | C4 | C3 | 94.2° | 90.0° |
| C5 | C9 | C8 | H11 | 180.0° | 180.0° |
| C9 | C5 | C4 | H7 | 145.8° | 30.0° |
| C9 | C5 | C4 | H6 | 25.9° | 150.0° |
| C9 | C5 | C6 | H8 | 175.4° | 179.7° |
| C5 | C9 | C8 | H10 | 178.7° | 180.0° |
| C4 | C3 | N2 | C10 | 101.6° | 90.0° |
| C4 | C3 | N2 | H5 | 120.0° | 120.0° |
| C4 | C3 | N2 | H4 | 120.0° | 120.0° |
| C4 | C3 | N2 | N1 | 72.6° | 90.1° |
| C4 | C3 | H5 | H4 | 120.2° | 120.0° |
| C3 | C4 | H7 | H6 | 119.9° | 120.0° |
| C20 | C21 | C10 | C2 | 178.6° | 179.6° |
| C20 | C21 | C10 | N2 | 179.9° | 180.0° |
| C20 | C21 | C2 | N1 | 177.4° | 179.9° |
| C20 | C21 | C2 | C1 | 6.4° | 0.3° |
| C21 | C10 | N2 | C3 | 176.6° | 179.7° |
| C21 | C10 | N2 | N1 | 2.0° | 0.2° |
| C10 | C21 | C2 | N1 | 4.6° | 0.4° |
| C10 | C21 | C2 | C1 | 175.5° | 179.9° |
| C10 | C21 | C20 | CL1 | 179.4° | 180.0° |
| C10 | N2 | C3 | N1 | 174.2° | 179.9° |
| N2 | C10 | C21 | C2 | 1.5° | 0.4° |
| C10 | N2 | N1 | C2 | 5.0° | 0.0° |
| C10 | N2 | C3 | H5 | 138.4° | 30.0° |
| C10 | N2 | C3 | H4 | 18.4° | 150.0° |
| C3 | N2 | N1 | C2 | 179.9° | 179.9° |
| N2 | C3 | H5 | H4 | 120.1° | 120.0° |
| N2 | C3 | C4 | H7 | 64.8° | 60.0° |
| N2 | C3 | C4 | H6 | 55.1° | 60.0° |
| C21 | C2 | N1 | N2 | 5.8° | 0.3° |
| C21 | C2 | N1 | C1 | 172.3° | 179.7° |
| C21 | C2 | C1 | H1 | 170.2° | 90.3° |
| C21 | C2 | C1 | H2 | 69.8° | 29.7° |
| C21 | C2 | C1 | H3 | 50.2° | 149.7° |
| C2 | C21 | C20 | CL1 | 2.7° | 0.5° |
| N2 | N1 | C2 | C1 | 178.1° | 180.0° |
| N1 | N2 | C3 | H5 | 47.4° | 149.9° |
| N1 | N2 | C3 | H4 | 167.4° | 29.9° |
| N1 | C2 | C1 | H1 | 0.0° | 90.0° |
| N1 | C2 | C1 | H2 | 120.0° | 150.0° |
| N1 | C2 | C1 | H3 | 120.0° | 30.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| H5 | C3 | C4 | H7 | 175.3° | 60.0° |
| H5 | C3 | C4 | H6 | 64.8° | 179.9° |
| H4 | C3 | C4 | H7 | 55.2° | 179.9° |
| H4 | C3 | C4 | H6 | 175.1° | 60.0° |
| H8 | C6 | C7 | H9 | 5.7° | 0.1° |
| H10 | C8 | C9 | H11 | 1.3° | 0.0° |
| H17 | C16 | C17 | H19 | 35.4° | 160.1° |
| H17 | C16 | C17 | H18 | 86.9° | 36.3° |
| H16 | C16 | C17 | H19 | 157.2° | 37.9° |
| H16 | C16 | C17 | H18 | 34.9° | 85.9° |
| H19 | C17 | C18 | H21 | 44.4° | 35.7° |
| H19 | C17 | C18 | H20 | 167.2° | 159.0° |
| H18 | C17 | C18 | H21 | 77.8° | 88.1° |
| H18 | C17 | C18 | H20 | 44.9° | 35.2° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H13 | N5 | C14 | H15 | 150.9° | 120.0° |
| H13 | N5 | C14 | H14 | 88.9° | 120.0° |
| H21 | C18 | C19 | H22 | 85.9° | 100.0° |
| H21 | C18 | C19 | H23 | 36.3° | 21.1° |
| H20 | C18 | C19 | H22 | 36.8° | 23.2° |
| H20 | C18 | C19 | H23 | 159.1° | 144.4° |
