A1CQ1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C6 | sing | 1.51Å | 1.50Å | |
| N3 | C6 | doub | 1.30Å | 1.35Å | Aromatic |
| N3 | N2 | sing | 1.40Å | 1.33Å | Aromatic |
| C6 | C5 | sing | 1.46Å | 1.39Å | Aromatic |
| N2 | C8 | sing | 1.46Å | 1.46Å | |
| N2 | C4 | sing | 1.37Å | 1.35Å | Aromatic |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C5 | C4 | doub | 1.41Å | 1.38Å | Aromatic |
| C5 | C1 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | N1 | sing | 1.33Å | 1.35Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.51Å | 1.51Å | |
| C10 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| N1 | C3 | doub | 1.31Å | 1.35Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.38Å | Aromatic |
| C2 | C15 | sing | 1.48Å | 1.39Å | |
| C13 | N4 | doub | 1.32Å | 1.36Å | Aromatic |
| O1 | C15 | doub | 1.22Å | 1.27Å | |
| C15 | N5 | sing | 1.35Å | 1.36Å | |
| C14 | N4 | sing | 1.32Å | 1.36Å | Aromatic |
| N5 | C16 | sing | 1.47Å | 1.46Å | |
| C16 | C17 | sing | 1.51Å | 1.51Å | |
| C17 | O2 | doub | 1.21Å | 1.27Å | |
| C17 | N6 | sing | 1.35Å | 1.35Å | |
| C21 | N6 | sing | 1.47Å | 1.45Å | |
| C21 | C20 | sing | 1.55Å | 1.52Å | |
| N6 | C18 | sing | 1.47Å | 1.46Å | |
| C20 | C19 | sing | 1.55Å | 1.52Å | |
| C18 | C19 | sing | 1.54Å | 1.52Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| N5 | H13 | sing | 0.97Å | 1.00Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H21 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C21 | H23 | sing | 1.09Å | 1.10Å | |
| C21 | H22 | sing | 1.09Å | 1.10Å | |
| C1 | CL1 | sing | 1.74Å | 1.84Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C6 | N3 | 123.9° | 126.2° |
| C7 | C6 | C5 | 127.9° | 126.2° |
| C6 | C7 | H4 | 109.5° | 109.5° |
| C6 | C7 | H2 | 109.4° | 109.5° |
| C6 | C7 | H3 | 109.5° | 109.5° |
| C6 | N3 | N2 | 109.0° | 110.1° |
| N3 | C6 | C5 | 108.1° | 107.6° |
| N3 | N2 | C8 | 124.9° | 125.4° |
| N3 | N2 | C4 | 108.8° | 109.3° |
| C6 | C5 | C4 | 105.8° | 106.5° |
| C6 | C5 | C1 | 134.6° | 134.1° |
| C8 | N2 | C4 | 126.0° | 125.3° |
| N2 | C8 | C9 | 102.8° | 109.5° |
| N2 | C8 | H5 | 111.1° | 109.5° |
| N2 | C8 | H6 | 111.1° | 109.5° |
| N2 | C4 | C5 | 108.2° | 106.5° |
| N2 | C4 | N1 | 131.0° | 133.2° |
| C8 | C9 | C10 | 114.3° | 109.5° |
| C9 | C8 | H5 | 111.1° | 109.4° |
| C9 | C8 | H6 | 111.1° | 109.4° |
| C8 | C9 | H7 | 108.2° | 109.4° |
| C8 | C9 | H8 | 108.2° | 109.5° |
| C4 | C5 | C1 | 119.6° | 119.4° |
| C5 | C4 | N1 | 120.8° | 120.2° |
| C5 | C1 | C2 | 118.5° | 117.9° |
| C5 | C1 | CL1 | 121.7° | 121.1° |
| C12 | C11 | C10 | 119.2° | 118.4° |
| C11 | C12 | C13 | 119.9° | 119.1° |
| C12 | C11 | H9 | 120.4° | 120.8° |
| C11 | C12 | H10 | 120.1° | 120.4° |
| C11 | C10 | C9 | 120.7° | 120.4° |
| C11 | C10 | C14 | 119.7° | 119.2° |
| C10 | C11 | H9 | 120.4° | 120.7° |
| C4 | N1 | C3 | 120.6° | 121.9° |
| C12 | C13 | N4 | 120.3° | 120.8° |
| C13 | C12 | H10 | 120.0° | 120.5° |
| C12 | C13 | H11 | 119.9° | 119.6° |
| C1 | C2 | C3 | 119.9° | 119.1° |
| C1 | C2 | C15 | 123.2° | 120.5° |
| C2 | C1 | CL1 | 119.7° | 121.0° |
| C9 | C10 | C14 | 119.6° | 120.4° |
| C10 | C9 | H7 | 108.2° | 109.5° |
| C10 | C9 | H8 | 108.3° | 109.5° |
| C10 | C14 | N4 | 120.6° | 120.8° |
| C10 | C14 | H12 | 119.7° | 119.6° |
| N1 | C3 | C2 | 120.5° | 121.4° |
| N1 | C3 | H1 | 119.8° | 119.3° |
| C3 | C2 | C15 | 116.8° | 120.4° |
| C2 | C3 | H1 | 119.7° | 119.3° |
| C2 | C15 | O1 | 124.0° | 120.0° |
| C2 | C15 | N5 | 114.3° | 120.0° |
| C13 | N4 | C14 | 120.3° | 121.7° |
| N4 | C13 | H11 | 119.9° | 119.7° |
| O1 | C15 | N5 | 121.5° | 120.0° |
| C15 | N5 | C16 | 122.8° | 120.0° |
| C15 | N5 | H13 | 118.6° | 120.1° |
| N4 | C14 | H12 | 119.7° | 119.6° |
| N5 | C16 | C17 | 110.1° | 109.5° |
| C16 | N5 | H13 | 118.6° | 119.9° |
| N5 | C16 | H14 | 109.3° | 109.5° |
| N5 | C16 | H15 | 109.3° | 109.4° |
| C16 | C17 | O2 | 119.9° | 120.0° |
| C16 | C17 | N6 | 120.3° | 120.0° |
| C17 | C16 | H14 | 109.3° | 109.5° |
| C17 | C16 | H15 | 109.3° | 109.5° |
| O2 | C17 | N6 | 119.8° | 120.0° |
| C17 | N6 | C21 | 123.4° | 125.6° |
| C17 | N6 | C18 | 122.6° | 125.7° |
| N6 | C21 | C20 | 104.1° | 104.7° |
| C21 | N6 | C18 | 114.0° | 108.7° |
| N6 | C21 | H23 | 110.8° | 110.4° |
| N6 | C21 | H22 | 110.8° | 110.4° |
| C21 | C20 | C19 | 106.4° | 101.5° |
| C21 | C20 | H21 | 110.3° | 111.2° |
| C21 | C20 | H20 | 110.2° | 111.0° |
| C20 | C21 | H23 | 110.8° | 110.5° |
| C20 | C21 | H22 | 110.8° | 110.3° |
| N6 | C18 | C19 | 104.4° | 107.3° |
| N6 | C18 | H16 | 110.7° | 109.9° |
| N6 | C18 | H17 | 110.7° | 109.9° |
| C20 | C19 | C18 | 105.8° | 103.0° |
| C20 | C19 | H19 | 110.4° | 110.7° |
| C20 | C19 | H18 | 110.4° | 110.8° |
| C19 | C20 | H21 | 110.2° | 111.0° |
| C19 | C20 | H20 | 110.2° | 111.0° |
| C19 | C18 | H16 | 110.7° | 109.9° |
| C19 | C18 | H17 | 110.7° | 109.9° |
| C18 | C19 | H19 | 110.4° | 110.7° |
| C18 | C19 | H18 | 110.4° | 110.7° |
| H4 | C7 | H2 | 109.5° | 109.4° |
| H4 | C7 | H3 | 109.4° | 109.4° |
| H2 | C7 | H3 | 109.5° | 109.5° |
| H5 | C8 | H6 | 109.5° | 109.5° |
| H7 | C9 | H8 | 109.5° | 109.4° |
| H14 | C16 | H15 | 109.5° | 109.5° |
| H16 | C18 | H17 | 109.4° | 110.0° |
| H19 | C19 | H18 | 109.5° | 110.7° |
| H21 | C20 | H20 | 109.5° | 110.9° |
| H23 | C21 | H22 | 109.4° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C6 | N3 | C5 | 178.3° | 180.0° |
| C7 | C6 | N3 | N2 | 179.4° | 179.9° |
| C7 | C6 | C5 | C4 | 179.4° | 179.9° |
| C7 | C6 | C5 | C1 | 0.7° | 0.6° |
| C6 | C7 | H4 | H2 | 120.0° | 120.0° |
| C6 | C7 | H4 | H3 | 120.0° | 120.0° |
| C6 | C7 | H2 | H3 | 120.0° | 120.1° |
| C6 | N3 | N2 | C8 | 177.7° | 179.9° |
| C6 | N3 | N2 | C4 | 2.5° | 0.2° |
| N3 | C6 | C5 | C4 | 1.2° | 0.1° |
| N3 | C6 | C5 | C1 | 178.8° | 179.4° |
| N3 | C6 | C7 | H4 | 0.0° | 89.9° |
| N3 | C6 | C7 | H2 | 120.0° | 150.1° |
| N3 | C6 | C7 | H3 | 120.0° | 30.0° |
| N2 | N3 | C6 | C5 | 2.3° | 0.1° |
| N3 | N2 | C8 | C4 | 174.4° | 179.9° |
| N3 | N2 | C8 | C9 | 80.8° | 90.1° |
| N3 | N2 | C4 | C5 | 1.7° | 0.3° |
| N3 | N2 | C4 | N1 | 178.5° | 180.0° |
| N3 | N2 | C8 | H5 | 160.3° | 29.9° |
| N3 | N2 | C8 | H6 | 38.1° | 149.9° |
| C6 | C5 | C4 | N2 | 0.3° | 0.2° |
| C6 | C5 | C4 | C1 | 180.0° | 179.4° |
| C6 | C5 | C4 | N1 | 179.9° | 180.0° |
| C6 | C5 | C1 | C2 | 179.9° | 179.8° |
| C5 | C6 | C7 | H4 | 177.9° | 90.1° |
| C5 | C6 | C7 | H2 | 62.1° | 29.9° |
| C5 | C6 | C7 | H3 | 57.9° | 150.0° |
| C6 | C5 | C1 | CL1 | 0.4° | 0.5° |
| N2 | C8 | C9 | H5 | 118.9° | 120.0° |
| N2 | C8 | C9 | H6 | 118.9° | 120.1° |
| C8 | N2 | C4 | C5 | 176.9° | 179.8° |
| C8 | N2 | C4 | N1 | 3.3° | 0.1° |
| N2 | C8 | C9 | C10 | 174.8° | 180.0° |
| N2 | C8 | H5 | H6 | 123.1° | 120.1° |
| N2 | C8 | C9 | H7 | 64.5° | 60.0° |
| N2 | C8 | C9 | H8 | 54.1° | 59.9° |
| C4 | N2 | C8 | C9 | 93.7° | 90.1° |
| N2 | C4 | C5 | N1 | 179.8° | 179.8° |
| N2 | C4 | C5 | C1 | 179.7° | 179.7° |
| N2 | C4 | N1 | C3 | 179.7° | 180.0° |
| C4 | N2 | C8 | H5 | 25.3° | 150.0° |
| C4 | N2 | C8 | H6 | 147.5° | 29.9° |
| C8 | C9 | C10 | C11 | 58.9° | 89.7° |
| C8 | C9 | C10 | H7 | 120.7° | 120.0° |
| C8 | C9 | C10 | H8 | 120.7° | 120.0° |
| C8 | C9 | C10 | C14 | 123.2° | 90.0° |
| C9 | C8 | H5 | H6 | 123.1° | 119.9° |
| C8 | C9 | H7 | H8 | 117.8° | 120.0° |
| C4 | C5 | C1 | C2 | 0.1° | 0.5° |
| C5 | C4 | N1 | C3 | 0.6° | 0.3° |
| C4 | C5 | C1 | CL1 | 179.5° | 179.8° |
| C1 | C5 | C4 | N1 | 0.1° | 0.5° |
| C5 | C1 | C2 | CL1 | 179.4° | 179.7° |
| C5 | C1 | C2 | C3 | 1.0° | 0.2° |
| C5 | C1 | C2 | C15 | 176.6° | 179.8° |
| C12 | C11 | C10 | H9 | 180.0° | 180.0° |
| C11 | C12 | C13 | H10 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 179.6° | 180.0° |
| C12 | C11 | C10 | C14 | 1.7° | 0.3° |
| C11 | C12 | C13 | N4 | 0.2° | 0.0° |
| C11 | C12 | C13 | H11 | 179.8° | 180.0° |
| C10 | C11 | C12 | C13 | 1.2° | 0.0° |
| C11 | C10 | C9 | C14 | 177.9° | 179.7° |
| C11 | C10 | C14 | N4 | 1.2° | 0.6° |
| C11 | C10 | C9 | H7 | 61.8° | 150.3° |
| C11 | C10 | C9 | H8 | 179.6° | 30.3° |
| C10 | C11 | C12 | H10 | 178.8° | 180.0° |
| C11 | C10 | C14 | H12 | 178.8° | 179.7° |
| C4 | N1 | C3 | C2 | 1.5° | 0.0° |
| C4 | N1 | C3 | H1 | 178.5° | 180.0° |
| C12 | C13 | N4 | H11 | 180.0° | 180.0° |
| C12 | C13 | N4 | C14 | 0.3° | 0.3° |
| C13 | C12 | C11 | H9 | 178.9° | 180.0° |
| C1 | C2 | C3 | N1 | 1.7° | 0.1° |
| C1 | C2 | C3 | C15 | 175.9° | 180.0° |
| C1 | C2 | C15 | O1 | 112.4° | 0.0° |
| C1 | C2 | C15 | N5 | 72.0° | 180.0° |
| C1 | C2 | C3 | H1 | 178.3° | 180.0° |
| C9 | C10 | C14 | N4 | 179.1° | 179.7° |
| C10 | C9 | C8 | H5 | 55.9° | 60.0° |
| C10 | C9 | C8 | H6 | 66.3° | 59.9° |
| C10 | C9 | H7 | H8 | 117.8° | 120.0° |
| C9 | C10 | C11 | H9 | 0.5° | 0.0° |
| C9 | C10 | C14 | H12 | 0.9° | 0.0° |
| C10 | C14 | N4 | C13 | 0.2° | 0.6° |
| C10 | C14 | N4 | H12 | 180.0° | 179.7° |
| C14 | C10 | C9 | H7 | 116.1° | 30.0° |
| C14 | C10 | C9 | H8 | 2.5° | 150.0° |
| C14 | C10 | C11 | H9 | 178.4° | 179.7° |
| N1 | C3 | C2 | H1 | 180.0° | 180.0° |
| N1 | C3 | C2 | C15 | 177.5° | 180.0° |
| C3 | C2 | C15 | O1 | 71.9° | 180.0° |
| C3 | C2 | C15 | N5 | 103.7° | 0.0° |
| C3 | C2 | C1 | CL1 | 179.6° | 179.9° |
| C2 | C15 | O1 | N5 | 175.3° | 180.0° |
| C2 | C15 | N5 | C16 | 176.8° | 179.9° |
| C15 | C2 | C3 | H1 | 2.4° | 0.0° |
| C2 | C15 | N5 | H13 | 3.2° | 0.0° |
| C15 | C2 | C1 | CL1 | 4.0° | 0.0° |
| N4 | C13 | C12 | H10 | 179.8° | 180.0° |
| C13 | N4 | C14 | H12 | 179.8° | 179.7° |
| O1 | C15 | N5 | C16 | 7.5° | 0.0° |
| O1 | C15 | N5 | H13 | 172.5° | 180.0° |
| C15 | N5 | C16 | H13 | 180.0° | 179.9° |
| C15 | N5 | C16 | C17 | 153.9° | 180.0° |
| C15 | N5 | C16 | H14 | 86.0° | 60.0° |
| C15 | N5 | C16 | H15 | 33.8° | 60.0° |
| C14 | N4 | C13 | H11 | 179.7° | 179.7° |
| N5 | C16 | C17 | H14 | 120.1° | 120.0° |
| N5 | C16 | C17 | H15 | 120.1° | 119.9° |
| N5 | C16 | C17 | O2 | 14.6° | 0.1° |
| N5 | C16 | C17 | N6 | 166.2° | 180.0° |
| N5 | C16 | H14 | H15 | 119.7° | 119.9° |
| C16 | C17 | O2 | N6 | 179.2° | 180.0° |
| C16 | C17 | N6 | C21 | 0.5° | 0.3° |
| C16 | C17 | N6 | C18 | 179.2° | 180.0° |
| C17 | C16 | N5 | H13 | 26.1° | 0.1° |
| C17 | C16 | H14 | H15 | 119.7° | 120.0° |
| O2 | C17 | N6 | C21 | 179.7° | 179.6° |
| O2 | C17 | N6 | C18 | 0.0° | 0.0° |
| O2 | C17 | C16 | H14 | 134.7° | 120.0° |
| O2 | C17 | C16 | H15 | 105.5° | 120.0° |
| C17 | N6 | C21 | C18 | 179.7° | 179.7° |
| C17 | N6 | C21 | C20 | 171.5° | 155.8° |
| C17 | N6 | C18 | C19 | 173.8° | 179.0° |
| N6 | C17 | C16 | H14 | 46.1° | 60.0° |
| N6 | C17 | C16 | H15 | 73.7° | 60.0° |
| C17 | N6 | C18 | H16 | 67.0° | 59.6° |
| C17 | N6 | C18 | H17 | 54.6° | 61.6° |
| C17 | N6 | C21 | H23 | 69.3° | 85.2° |
| C17 | N6 | C21 | H22 | 52.4° | 37.1° |
| N6 | C21 | C20 | H23 | 119.1° | 118.9° |
| N6 | C21 | C20 | H22 | 119.2° | 118.8° |
| N6 | C21 | C20 | C19 | 19.5° | 37.3° |
| C21 | N6 | C18 | C19 | 6.5° | 1.3° |
| C21 | N6 | C18 | H16 | 112.7° | 120.7° |
| C21 | N6 | C18 | H17 | 125.7° | 118.1° |
| N6 | C21 | C20 | H21 | 138.9° | 80.8° |
| N6 | C21 | C20 | H20 | 100.0° | 155.3° |
| N6 | C21 | H23 | H22 | 122.5° | 122.3° |
| C20 | C21 | N6 | C18 | 8.2° | 24.4° |
| C21 | C20 | C19 | H21 | 119.5° | 118.2° |
| C21 | C20 | C19 | H20 | 119.5° | 118.0° |
| C21 | C20 | C19 | C18 | 23.8° | 35.6° |
| C21 | C20 | C19 | H19 | 95.6° | 154.0° |
| C21 | C20 | C19 | H18 | 143.2° | 82.8° |
| C21 | C20 | H21 | H20 | 121.4° | 123.9° |
| C20 | C21 | H23 | H22 | 122.5° | 122.3° |
| N6 | C18 | C19 | C20 | 18.4° | 22.2° |
| N6 | C18 | C19 | H16 | 119.2° | 119.4° |
| N6 | C18 | C19 | H17 | 119.2° | 119.4° |
| N6 | C18 | H16 | H17 | 122.3° | 121.1° |
| N6 | C18 | C19 | H19 | 101.1° | 140.6° |
| N6 | C18 | C19 | H18 | 137.8° | 96.3° |
| C18 | N6 | C21 | H23 | 111.0° | 94.5° |
| C18 | N6 | C21 | H22 | 127.3° | 143.2° |
| C20 | C19 | C18 | H19 | 119.4° | 118.4° |
| C20 | C19 | C18 | H18 | 119.4° | 118.5° |
| C20 | C19 | C18 | H16 | 100.8° | 97.3° |
| C20 | C19 | C18 | H17 | 137.6° | 141.6° |
| C20 | C19 | H19 | H18 | 121.7° | 123.3° |
| C19 | C20 | H21 | H20 | 121.4° | 123.9° |
| C19 | C20 | C21 | H23 | 99.7° | 81.6° |
| C19 | C20 | C21 | H22 | 138.6° | 156.1° |
| C19 | C18 | H16 | H17 | 122.4° | 121.1° |
| C18 | C19 | H19 | H18 | 121.7° | 123.1° |
| C18 | C19 | C20 | H21 | 143.3° | 82.6° |
| C18 | C19 | C20 | H20 | 95.7° | 153.6° |
| H4 | C7 | H2 | H3 | 120.0° | 119.9° |
| H5 | C8 | C9 | H7 | 176.5° | 180.0° |
| H5 | C8 | C9 | H8 | 64.9° | 60.1° |
| H6 | C8 | C9 | H7 | 54.4° | 60.1° |
| H6 | C8 | C9 | H8 | 173.0° | 180.0° |
| H9 | C11 | C12 | H10 | 1.2° | 0.0° |
| H10 | C12 | C13 | H11 | 0.2° | 0.0° |
| H13 | N5 | C16 | H14 | 94.0° | 119.9° |
| H13 | N5 | C16 | H15 | 146.2° | 120.1° |
| H16 | C18 | C19 | H19 | 139.8° | 21.1° |
| H16 | C18 | C19 | H18 | 18.6° | 144.2° |
| H17 | C18 | C19 | H19 | 18.2° | 100.0° |
| H17 | C18 | C19 | H18 | 103.0° | 23.1° |
| H19 | C19 | C20 | H21 | 23.9° | 35.8° |
| H19 | C19 | C20 | H20 | 144.9° | 88.0° |
| H18 | C19 | C20 | H21 | 97.3° | 159.0° |
| H18 | C19 | C20 | H20 | 23.7° | 35.2° |
| H21 | C20 | C21 | H23 | 19.8° | 160.3° |
| H21 | C20 | C21 | H22 | 101.9° | 38.0° |
| H20 | C20 | C21 | H23 | 140.8° | 36.4° |
| H20 | C20 | C21 | H22 | 19.1° | 85.9° |
