A1CQX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.30Å | 1.37Å | Aromatic |
| N1 | N2 | sing | 1.40Å | 1.34Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C3 | N2 | sing | 1.47Å | 1.48Å | |
| C3 | C4 | sing | 1.51Å | 1.52Å | |
| C2 | C21 | sing | 1.46Å | 1.41Å | Aromatic |
| N2 | C9 | sing | 1.37Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | N3 | sing | 1.32Å | 1.33Å | Aromatic |
| C21 | C9 | doub | 1.41Å | 1.41Å | Aromatic |
| C21 | C20 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | N4 | sing | 1.33Å | 1.36Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.37Å | Aromatic |
| N4 | C10 | doub | 1.31Å | 1.31Å | Aromatic |
| C20 | C11 | doub | 1.40Å | 1.36Å | Aromatic |
| N3 | C8 | doub | 1.32Å | 1.36Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.48Å | 1.48Å | |
| C7 | C8 | sing | 1.38Å | 1.37Å | Aromatic |
| O1 | C12 | doub | 1.22Å | 1.23Å | |
| C12 | N5 | sing | 1.35Å | 1.33Å | |
| N5 | C13 | sing | 1.47Å | 1.47Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | sing | 1.51Å | 1.52Å | |
| C15 | O2 | doub | 1.21Å | 1.25Å | |
| C15 | N6 | sing | 1.35Å | 1.33Å | |
| C16 | N6 | sing | 1.47Å | 1.47Å | |
| C16 | C17 | sing | 1.54Å | 1.45Å | |
| N6 | C19 | sing | 1.47Å | 1.47Å | |
| C17 | C18 | sing | 1.55Å | 1.45Å | |
| C19 | C18 | sing | 1.55Å | 1.50Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| N5 | H11 | sing | 0.97Å | 1.00Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C20 | CL1 | sing | 1.74Å | 1.89Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | N2 | 109.1° | 110.1° |
| N1 | C2 | C1 | 120.9° | 126.2° |
| N1 | C2 | C21 | 108.2° | 107.6° |
| N1 | N2 | C3 | 119.9° | 125.4° |
| N1 | N2 | C9 | 109.4° | 109.3° |
| C1 | C2 | C21 | 130.9° | 126.2° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| N2 | C3 | C4 | 117.9° | 109.5° |
| C3 | N2 | C9 | 130.7° | 125.3° |
| N2 | C3 | H4 | 107.3° | 109.5° |
| N2 | C3 | H5 | 107.3° | 109.5° |
| C3 | C4 | C5 | 119.9° | 119.6° |
| C3 | C4 | N3 | 119.6° | 119.6° |
| C4 | C3 | H4 | 107.3° | 109.5° |
| C4 | C3 | H5 | 107.3° | 109.4° |
| C2 | C21 | C9 | 106.1° | 106.4° |
| C2 | C21 | C20 | 137.3° | 134.1° |
| N2 | C9 | C21 | 107.2° | 106.5° |
| N2 | C9 | N4 | 127.7° | 133.3° |
| C4 | C5 | C6 | 120.8° | 119.1° |
| C5 | C4 | N3 | 120.0° | 120.8° |
| C4 | C5 | H6 | 119.6° | 120.4° |
| C5 | C6 | C7 | 118.7° | 118.4° |
| C6 | C5 | H6 | 119.6° | 120.4° |
| C5 | C6 | H7 | 120.7° | 120.8° |
| C4 | N3 | C8 | 118.2° | 121.7° |
| C9 | C21 | C20 | 116.4° | 119.5° |
| C21 | C9 | N4 | 125.1° | 120.2° |
| C21 | C20 | C11 | 119.0° | 117.9° |
| C21 | C20 | CL1 | 121.4° | 121.0° |
| C9 | N4 | C10 | 116.3° | 121.9° |
| C6 | C7 | C8 | 117.5° | 119.2° |
| C7 | C6 | H7 | 120.6° | 120.8° |
| C6 | C7 | H8 | 121.2° | 120.4° |
| N4 | C10 | C11 | 123.3° | 121.4° |
| N4 | C10 | H10 | 118.3° | 119.3° |
| C20 | C11 | C10 | 119.8° | 119.2° |
| C20 | C11 | C12 | 123.7° | 120.4° |
| C11 | C20 | CL1 | 119.5° | 121.1° |
| N3 | C8 | C7 | 124.5° | 120.8° |
| N3 | C8 | H9 | 117.7° | 119.6° |
| C10 | C11 | C12 | 116.5° | 120.4° |
| C11 | C10 | H10 | 118.3° | 119.3° |
| C11 | C12 | O1 | 123.0° | 120.0° |
| C11 | C12 | N5 | 113.3° | 120.0° |
| C8 | C7 | H8 | 121.3° | 120.4° |
| C7 | C8 | H9 | 117.7° | 119.6° |
| O1 | C12 | N5 | 123.5° | 120.0° |
| C12 | N5 | C13 | 120.6° | 120.0° |
| C12 | N5 | H11 | 119.7° | 120.0° |
| N5 | C13 | C14 | 116.2° | 109.4° |
| N5 | C13 | H12 | 107.8° | 109.4° |
| N5 | C13 | H13 | 107.8° | 109.5° |
| C13 | N5 | H11 | 119.7° | 120.0° |
| C13 | C14 | C15 | 113.2° | 109.4° |
| C14 | C13 | H12 | 107.7° | 109.5° |
| C14 | C13 | H13 | 107.7° | 109.5° |
| C13 | C14 | H14 | 108.5° | 109.5° |
| C13 | C14 | H15 | 108.5° | 109.5° |
| C14 | C15 | O2 | 125.3° | 120.0° |
| C14 | C15 | N6 | 116.4° | 120.0° |
| C15 | C14 | H14 | 108.5° | 109.5° |
| C15 | C14 | H15 | 108.5° | 109.5° |
| O2 | C15 | N6 | 117.7° | 120.0° |
| C15 | N6 | C16 | 127.1° | 125.6° |
| C15 | N6 | C19 | 122.1° | 125.7° |
| N6 | C16 | C17 | 104.3° | 107.3° |
| C16 | N6 | C19 | 110.7° | 108.7° |
| N6 | C16 | H16 | 110.8° | 109.9° |
| N6 | C16 | H17 | 110.7° | 109.8° |
| C16 | C17 | C18 | 109.5° | 103.0° |
| C17 | C16 | H16 | 110.7° | 109.9° |
| C17 | C16 | H17 | 110.8° | 109.9° |
| C16 | C17 | H18 | 109.4° | 110.7° |
| C16 | C17 | H19 | 109.5° | 110.8° |
| N6 | C19 | C18 | 104.4° | 104.8° |
| N6 | C19 | H23 | 110.7° | 110.4° |
| N6 | C19 | H22 | 110.7° | 110.5° |
| C17 | C18 | C19 | 106.5° | 101.6° |
| C17 | C18 | H20 | 110.2° | 111.0° |
| C17 | C18 | H21 | 110.2° | 111.1° |
| C18 | C17 | H18 | 109.5° | 110.7° |
| C18 | C17 | H19 | 109.4° | 110.7° |
| C18 | C19 | H23 | 110.7° | 110.3° |
| C18 | C19 | H22 | 110.7° | 110.4° |
| C19 | C18 | H20 | 110.2° | 111.0° |
| C19 | C18 | H21 | 110.2° | 111.0° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H1 | 109.5° | 109.5° |
| H3 | C1 | H1 | 109.5° | 109.5° |
| H4 | C3 | H5 | 109.5° | 109.5° |
| H12 | C13 | H13 | 109.5° | 109.5° |
| H14 | C14 | H15 | 109.5° | 109.5° |
| H16 | C16 | H17 | 109.5° | 110.0° |
| H23 | C19 | H22 | 109.5° | 110.3° |
| H20 | C18 | H21 | 109.5° | 110.9° |
| H18 | C17 | H19 | 109.5° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C1 | C21 | 179.7° | 179.6° |
| C2 | N1 | N2 | C3 | 179.4° | 179.9° |
| C2 | N1 | N2 | C9 | 1.0° | 0.2° |
| N1 | C2 | C21 | C9 | 1.4° | 0.3° |
| N1 | C2 | C21 | C20 | 175.8° | 179.7° |
| N1 | C2 | C1 | H2 | 0.0° | 90.3° |
| N1 | C2 | C1 | H3 | 120.0° | 29.7° |
| N1 | C2 | C1 | H1 | 120.0° | 149.7° |
| N2 | N1 | C2 | C1 | 178.2° | 180.0° |
| N1 | N2 | C3 | C9 | 179.5° | 179.8° |
| N1 | N2 | C3 | C4 | 104.6° | 90.0° |
| N2 | N1 | C2 | C21 | 1.5° | 0.3° |
| N1 | N2 | C9 | C21 | 0.1° | 0.0° |
| N1 | N2 | C9 | N4 | 178.4° | 179.8° |
| N1 | N2 | C3 | H4 | 134.2° | 29.9° |
| N1 | N2 | C3 | H5 | 16.6° | 150.0° |
| C1 | C2 | C21 | C9 | 178.3° | 180.0° |
| C1 | C2 | C21 | C20 | 3.9° | 0.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H1 | 120.0° | 120.0° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| N2 | C3 | C4 | H4 | 121.2° | 120.0° |
| N2 | C3 | C4 | H5 | 121.2° | 120.0° |
| N2 | C3 | C4 | C5 | 175.4° | 125.3° |
| N2 | C3 | C4 | N3 | 11.9° | 55.0° |
| C3 | N2 | C9 | C21 | 179.7° | 179.8° |
| C3 | N2 | C9 | N4 | 2.1° | 0.0° |
| N2 | C3 | H4 | H5 | 116.2° | 120.1° |
| C4 | C3 | N2 | C9 | 75.9° | 90.2° |
| C3 | C4 | C5 | N3 | 172.7° | 179.7° |
| C3 | C4 | C5 | C6 | 177.5° | 180.0° |
| C3 | C4 | N3 | C8 | 177.7° | 179.7° |
| C4 | C3 | H4 | H5 | 116.2° | 120.0° |
| C3 | C4 | C5 | H6 | 2.5° | 0.0° |
| C2 | C21 | C9 | N2 | 0.8° | 0.2° |
| C2 | C21 | C9 | C20 | 175.8° | 179.9° |
| C2 | C21 | C9 | N4 | 177.5° | 180.0° |
| C2 | C21 | C20 | C11 | 174.2° | 179.9° |
| C21 | C2 | C1 | H2 | 179.7° | 90.0° |
| C21 | C2 | C1 | H3 | 60.3° | 150.0° |
| C21 | C2 | C1 | H1 | 59.7° | 29.9° |
| C2 | C21 | C20 | CL1 | 3.2° | 0.1° |
| N2 | C9 | C21 | N4 | 178.3° | 179.8° |
| N2 | C9 | C21 | C20 | 176.5° | 179.8° |
| N2 | C9 | N4 | C10 | 175.1° | 179.7° |
| C9 | N2 | C3 | H4 | 45.3° | 149.8° |
| C9 | N2 | C3 | H5 | 162.9° | 29.7° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 3.1° | 0.0° |
| C5 | C4 | N3 | C8 | 4.9° | 0.5° |
| C5 | C4 | C3 | H4 | 63.4° | 114.7° |
| C5 | C4 | C3 | H5 | 54.2° | 5.3° |
| C4 | C5 | C6 | H7 | 177.0° | 180.0° |
| C6 | C5 | C4 | N3 | 4.8° | 0.2° |
| C5 | C6 | C7 | H7 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 1.7° | 0.0° |
| C5 | C6 | C7 | H8 | 178.3° | 180.0° |
| C4 | N3 | C8 | C7 | 3.8° | 0.5° |
| N3 | C4 | C3 | H4 | 109.3° | 65.0° |
| N3 | C4 | C3 | H5 | 133.1° | 175.0° |
| N3 | C4 | C5 | H6 | 175.2° | 179.7° |
| C4 | N3 | C8 | H9 | 176.2° | 179.7° |
| C21 | C9 | N4 | C10 | 2.8° | 0.0° |
| C9 | C21 | C20 | C11 | 0.2° | 0.0° |
| C9 | C21 | C20 | CL1 | 177.2° | 180.0° |
| C20 | C21 | C9 | N4 | 1.8° | 0.0° |
| C21 | C20 | C11 | CL1 | 177.5° | 179.9° |
| C21 | C20 | C11 | C10 | 0.2° | 0.0° |
| C21 | C20 | C11 | C12 | 179.8° | 179.9° |
| C9 | N4 | C10 | C11 | 2.4° | 0.0° |
| C9 | N4 | C10 | H10 | 177.6° | 180.0° |
| C6 | C7 | C8 | N3 | 2.1° | 0.3° |
| C6 | C7 | C8 | H8 | 180.0° | 180.0° |
| C7 | C6 | C5 | H6 | 177.0° | 180.0° |
| C6 | C7 | C8 | H9 | 177.9° | 180.0° |
| N4 | C10 | C11 | C20 | 1.0° | 0.0° |
| N4 | C10 | C11 | H10 | 180.0° | 180.0° |
| N4 | C10 | C11 | C12 | 178.7° | 180.0° |
| C20 | C11 | C10 | C12 | 179.7° | 180.0° |
| C20 | C11 | C12 | O1 | 81.9° | 0.1° |
| C20 | C11 | C12 | N5 | 103.3° | 180.0° |
| C20 | C11 | C10 | H10 | 179.0° | 180.0° |
| N3 | C8 | C7 | H9 | 180.0° | 179.7° |
| N3 | C8 | C7 | H8 | 177.9° | 179.8° |
| C10 | C11 | C12 | O1 | 97.8° | 180.0° |
| C10 | C11 | C12 | N5 | 77.0° | 0.0° |
| C10 | C11 | C20 | CL1 | 177.6° | 179.9° |
| C11 | C12 | O1 | N5 | 174.3° | 179.9° |
| C11 | C12 | N5 | C13 | 163.1° | 180.0° |
| C12 | C11 | C10 | H10 | 1.3° | 0.1° |
| C11 | C12 | N5 | H11 | 16.9° | 0.0° |
| C12 | C11 | C20 | CL1 | 2.7° | 0.0° |
| C8 | C7 | C6 | H7 | 178.4° | 180.0° |
| O1 | C12 | N5 | C13 | 11.7° | 0.1° |
| O1 | C12 | N5 | H11 | 168.3° | 180.0° |
| C12 | N5 | C13 | H11 | 180.0° | 179.9° |
| C12 | N5 | C13 | C14 | 95.4° | 180.0° |
| C12 | N5 | C13 | H12 | 25.6° | 60.0° |
| C12 | N5 | C13 | H13 | 143.6° | 60.0° |
| N5 | C13 | C14 | H12 | 121.0° | 120.0° |
| N5 | C13 | C14 | H13 | 121.0° | 120.0° |
| N5 | C13 | C14 | C15 | 75.6° | 180.0° |
| N5 | C13 | H12 | H13 | 117.0° | 120.0° |
| N5 | C13 | C14 | H14 | 45.0° | 60.0° |
| N5 | C13 | C14 | H15 | 163.8° | 60.1° |
| C13 | C14 | C15 | H14 | 120.5° | 120.0° |
| C13 | C14 | C15 | H15 | 120.6° | 120.0° |
| C13 | C14 | C15 | O2 | 11.6° | 0.1° |
| C13 | C14 | C15 | N6 | 177.5° | 180.0° |
| C14 | C13 | H12 | H13 | 116.9° | 120.1° |
| C13 | C14 | H14 | H15 | 118.3° | 120.0° |
| C14 | C13 | N5 | H11 | 84.6° | 0.0° |
| C14 | C15 | O2 | N6 | 170.8° | 179.9° |
| C14 | C15 | N6 | C16 | 2.5° | 180.0° |
| C14 | C15 | N6 | C19 | 175.1° | 0.0° |
| C15 | C14 | C13 | H12 | 163.4° | 60.0° |
| C15 | C14 | C13 | H13 | 45.4° | 60.0° |
| C15 | C14 | H14 | H15 | 118.3° | 120.0° |
| O2 | C15 | N6 | C16 | 174.1° | 0.1° |
| O2 | C15 | N6 | C19 | 3.5° | 179.9° |
| O2 | C15 | C14 | H14 | 108.9° | 120.0° |
| O2 | C15 | C14 | H15 | 132.2° | 120.0° |
| C15 | N6 | C16 | C19 | 177.8° | 180.0° |
| C15 | N6 | C16 | C17 | 166.0° | 178.9° |
| C15 | N6 | C19 | C18 | 178.8° | 155.9° |
| N6 | C15 | C14 | H14 | 62.0° | 60.0° |
| N6 | C15 | C14 | H15 | 56.9° | 60.0° |
| C15 | N6 | C16 | H16 | 46.8° | 61.6° |
| C15 | N6 | C16 | H17 | 74.8° | 59.5° |
| C15 | N6 | C19 | H23 | 62.0° | 85.3° |
| C15 | N6 | C19 | H22 | 59.6° | 36.9° |
| N6 | C16 | C17 | H16 | 119.2° | 119.4° |
| N6 | C16 | C17 | H17 | 119.1° | 119.4° |
| N6 | C16 | C17 | C18 | 20.5° | 22.2° |
| C16 | N6 | C19 | C18 | 0.8° | 24.1° |
| N6 | C16 | H16 | H17 | 122.4° | 121.0° |
| C16 | N6 | C19 | H23 | 120.0° | 94.7° |
| C16 | N6 | C19 | H22 | 118.4° | 143.1° |
| N6 | C16 | C17 | H18 | 99.5° | 96.2° |
| N6 | C16 | C17 | H19 | 140.5° | 140.6° |
| C17 | C16 | N6 | C19 | 11.8° | 1.1° |
| C16 | C17 | C18 | H18 | 120.0° | 118.3° |
| C16 | C17 | C18 | H19 | 120.0° | 118.4° |
| C16 | C17 | C18 | C19 | 21.5° | 35.5° |
| C17 | C16 | H16 | H17 | 122.4° | 121.2° |
| C16 | C17 | C18 | H20 | 141.0° | 82.6° |
| C16 | C17 | C18 | H21 | 98.0° | 153.6° |
| C16 | C17 | H18 | H19 | 120.0° | 123.2° |
| N6 | C19 | C18 | C17 | 13.2° | 37.0° |
| N6 | C19 | C18 | H23 | 119.2° | 118.8° |
| N6 | C19 | C18 | H22 | 119.2° | 119.0° |
| C19 | N6 | C16 | H16 | 131.0° | 118.4° |
| C19 | N6 | C16 | H17 | 107.4° | 120.5° |
| N6 | C19 | H23 | H22 | 122.3° | 122.4° |
| N6 | C19 | C18 | H20 | 132.8° | 81.1° |
| N6 | C19 | C18 | H21 | 106.3° | 155.1° |
| C17 | C18 | C19 | H20 | 119.6° | 118.1° |
| C17 | C18 | C19 | H21 | 119.5° | 118.2° |
| C18 | C17 | C16 | H16 | 139.7° | 141.6° |
| C18 | C17 | C16 | H17 | 98.6° | 97.2° |
| C17 | C18 | C19 | H23 | 132.4° | 81.8° |
| C17 | C18 | C19 | H22 | 106.0° | 156.0° |
| C17 | C18 | H20 | H21 | 121.4° | 124.0° |
| C18 | C17 | H18 | H19 | 120.0° | 123.2° |
| C18 | C19 | H23 | H22 | 122.4° | 122.2° |
| C19 | C18 | H20 | H21 | 121.4° | 123.8° |
| C19 | C18 | C17 | H18 | 98.5° | 82.9° |
| C19 | C18 | C17 | H19 | 141.5° | 153.9° |
| H2 | C1 | H3 | H1 | 120.0° | 120.0° |
| H12 | C13 | C14 | H14 | 76.0° | 60.0° |
| H12 | C13 | C14 | H15 | 42.9° | 180.0° |
| H12 | C13 | N5 | H11 | 154.4° | 120.0° |
| H13 | C13 | C14 | H14 | 165.9° | NaN° |
| H13 | C13 | C14 | H15 | 75.2° | 59.9° |
| H13 | C13 | N5 | H11 | 36.3° | 120.0° |
| H16 | C16 | C17 | H18 | 19.7° | 23.2° |
| H16 | C16 | C17 | H19 | 100.3° | 100.0° |
| H17 | C16 | C17 | H18 | 141.4° | 144.4° |
| H17 | C16 | C17 | H19 | 21.3° | 21.2° |
| H23 | C19 | C18 | H20 | 108.0° | 160.1° |
| H23 | C19 | C18 | H21 | 12.9° | 36.3° |
| H22 | C19 | C18 | H20 | 13.6° | 37.9° |
| H22 | C19 | C18 | H21 | 134.5° | 85.9° |
| H6 | C5 | C6 | H7 | 3.0° | 0.0° |
| H7 | C6 | C7 | H8 | 1.7° | 0.0° |
| H20 | C18 | C17 | H18 | 21.1° | 159.1° |
| H20 | C18 | C17 | H19 | 99.0° | 35.9° |
| H21 | C18 | C17 | H18 | 142.0° | 35.2° |
| H21 | C18 | C17 | H19 | 22.0° | 88.0° |
| H8 | C7 | C8 | H9 | 2.1° | 0.0° |
