A1CTM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| CL2 | C24 | sing | 1.74Å | 1.73Å | |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.52Å | |
| C2 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.40Å | 1.40Å | Aromatic |
| C6 | N3 | sing | 1.39Å | 1.39Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.37Å | Aromatic |
| C24 | C11 | sing | 1.39Å | 1.37Å | Aromatic |
| C23 | C14 | sing | 1.40Å | 1.40Å | Aromatic |
| C7 | N1 | sing | 1.36Å | 1.37Å | Aromatic |
| C16 | O3 | sing | 1.43Å | 1.42Å | |
| C16 | C15 | sing | 1.51Å | 1.49Å | |
| N4 | C11 | sing | 1.39Å | 1.43Å | |
| N4 | C10 | sing | 1.35Å | 1.34Å | |
| N3 | C9 | sing | 1.47Å | 1.47Å | |
| N3 | C8 | sing | 1.37Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.51Å | 1.52Å | |
| O3 | C17 | sing | 1.36Å | 1.37Å | |
| C10 | O1 | doub | 1.21Å | 1.22Å | |
| C14 | C15 | sing | 1.47Å | 1.49Å | |
| C14 | C13 | doub | 1.40Å | 1.38Å | Aromatic |
| C17 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | C8 | doub | 1.31Å | 1.33Å | Aromatic |
| C15 | O2 | doub | 1.21Å | 1.22Å | |
| C22 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | N2 | sing | 1.38Å | 1.33Å | |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | CL1 | sing | 1.74Å | 1.72Å | |
| C21 | C20 | sing | 1.38Å | 1.37Å | Aromatic |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| N4 | H11 | sing | 0.97Å | 1.00Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å | |
| C20 | H17 | sing | 1.08Å | 1.08Å | |
| C21 | H18 | sing | 1.08Å | 1.08Å | |
| C22 | H19 | sing | 1.08Å | 1.08Å | |
| C23 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C4 | C5 | 120.5° | 120.4° |
| C4 | C3 | C2 | 123.6° | 120.5° |
| C4 | C3 | H4 | 118.2° | 119.8° |
| C3 | C4 | H5 | 119.8° | 119.8° |
| C4 | C5 | C6 | 116.4° | 119.8° |
| C5 | C4 | H5 | 119.8° | 119.8° |
| C4 | C5 | H6 | 121.8° | 120.0° |
| C3 | C2 | C1 | 123.0° | 120.1° |
| C3 | C2 | C7 | 116.5° | 119.7° |
| C2 | C3 | H4 | 118.2° | 119.7° |
| CL2 | C24 | C23 | 121.4° | 119.9° |
| CL2 | C24 | C11 | 116.1° | 120.0° |
| C5 | C6 | C7 | 122.9° | 120.0° |
| C5 | C6 | N3 | 135.3° | 133.9° |
| C6 | C5 | H6 | 121.8° | 120.1° |
| C1 | C2 | C7 | 120.5° | 120.1° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C7 | C6 | 120.0° | 119.5° |
| C2 | C7 | N1 | 127.5° | 133.4° |
| C7 | C6 | N3 | 101.7° | 106.1° |
| C6 | C7 | N1 | 112.6° | 107.1° |
| C6 | N3 | C9 | 124.3° | 126.4° |
| C6 | N3 | C8 | 110.4° | 107.2° |
| C23 | C24 | C11 | 122.4° | 120.1° |
| C24 | C23 | C14 | 119.0° | 119.9° |
| C24 | C23 | H20 | 120.5° | 120.1° |
| C24 | C11 | N4 | 121.1° | 119.9° |
| C24 | C11 | C12 | 117.6° | 120.2° |
| C23 | C14 | C15 | 124.9° | 120.1° |
| C23 | C14 | C13 | 119.1° | 119.8° |
| C14 | C23 | H20 | 120.5° | 120.0° |
| C7 | N1 | C8 | 105.6° | 109.6° |
| O3 | C16 | C15 | 108.3° | 109.5° |
| C16 | O3 | C17 | 121.0° | 117.0° |
| O3 | C16 | H14 | 109.8° | 109.5° |
| O3 | C16 | H13 | 109.8° | 109.5° |
| C16 | C15 | C14 | 117.6° | 120.0° |
| C16 | C15 | O2 | 121.1° | 120.0° |
| C15 | C16 | H14 | 109.7° | 109.5° |
| C15 | C16 | H13 | 109.8° | 109.4° |
| C11 | N4 | C10 | 123.9° | 120.0° |
| N4 | C11 | C12 | 121.3° | 119.9° |
| C11 | N4 | H11 | 118.1° | 120.1° |
| N4 | C10 | C9 | 113.6° | 120.0° |
| N4 | C10 | O1 | 123.5° | 120.0° |
| C10 | N4 | H11 | 118.0° | 120.0° |
| C9 | N3 | C8 | 125.1° | 126.4° |
| N3 | C9 | C10 | 113.0° | 109.5° |
| N3 | C9 | H9 | 108.6° | 109.5° |
| N3 | C9 | H10 | 108.6° | 109.4° |
| N3 | C8 | N1 | 109.7° | 109.9° |
| N3 | C8 | N2 | 125.9° | 125.1° |
| C11 | C12 | C13 | 121.6° | 120.1° |
| C11 | C12 | CL1 | 119.4° | 119.9° |
| C9 | C10 | O1 | 122.9° | 120.0° |
| C10 | C9 | H9 | 108.6° | 109.5° |
| C10 | C9 | H10 | 108.6° | 109.5° |
| O3 | C17 | C18 | 115.7° | 120.0° |
| O3 | C17 | C22 | 125.0° | 120.1° |
| C15 | C14 | C13 | 115.9° | 120.1° |
| C14 | C15 | O2 | 120.7° | 120.0° |
| C14 | C13 | C12 | 120.1° | 119.9° |
| C14 | C13 | H12 | 119.9° | 120.0° |
| C18 | C17 | C22 | 119.2° | 119.9° |
| C17 | C18 | C19 | 120.0° | 119.9° |
| C17 | C18 | H15 | 120.0° | 120.0° |
| C17 | C22 | C21 | 119.9° | 119.9° |
| C17 | C22 | H19 | 120.0° | 120.1° |
| C18 | C19 | C20 | 120.2° | 120.1° |
| C19 | C18 | H15 | 120.0° | 120.1° |
| C18 | C19 | H16 | 119.9° | 119.9° |
| N1 | C8 | N2 | 124.4° | 125.0° |
| C22 | C21 | C20 | 120.8° | 120.1° |
| C22 | C21 | H18 | 119.6° | 120.0° |
| C21 | C22 | H19 | 120.1° | 120.0° |
| C8 | N2 | H8 | 109.5° | 120.0° |
| C8 | N2 | H7 | 109.5° | 120.0° |
| C19 | C20 | C21 | 119.7° | 120.1° |
| C20 | C19 | H16 | 119.9° | 120.0° |
| C19 | C20 | H17 | 120.2° | 120.0° |
| C13 | C12 | CL1 | 118.8° | 119.9° |
| C12 | C13 | H12 | 119.9° | 120.1° |
| C21 | C20 | H17 | 120.1° | 119.9° |
| C20 | C21 | H18 | 119.6° | 120.0° |
| H2 | C1 | H3 | 109.4° | 109.4° |
| H2 | C1 | H1 | 109.5° | 109.5° |
| H3 | C1 | H1 | 109.5° | 109.5° |
| H8 | N2 | H7 | 109.4° | 120.0° |
| H9 | C9 | H10 | 109.5° | 109.5° |
| H14 | C16 | H13 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C4 | C5 | H5 | 180.0° | 179.9° |
| C4 | C3 | C2 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 1.3° | 0.0° |
| C4 | C3 | C2 | C1 | 179.0° | 180.0° |
| C4 | C3 | C2 | C7 | 1.9° | 0.3° |
| C3 | C4 | C5 | H6 | 178.7° | 180.0° |
| C5 | C4 | C3 | C2 | 2.3° | 0.0° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.0° | 0.3° |
| C4 | C5 | C6 | N3 | 176.0° | 180.0° |
| C5 | C4 | C3 | H4 | 177.7° | 180.0° |
| C3 | C2 | C1 | C7 | 179.1° | 179.7° |
| C3 | C2 | C7 | C6 | 0.5° | 0.6° |
| C3 | C2 | C7 | N1 | 179.3° | 179.7° |
| C3 | C2 | C1 | H2 | 90.5° | 89.7° |
| C3 | C2 | C1 | H3 | 149.5° | 30.3° |
| C3 | C2 | C1 | H1 | 29.5° | 150.3° |
| C2 | C3 | C4 | H5 | 177.7° | 180.0° |
| CL2 | C24 | C23 | C11 | 178.5° | 179.6° |
| CL2 | C24 | C23 | C14 | 178.4° | 179.9° |
| CL2 | C24 | C11 | N4 | 2.8° | 0.2° |
| CL2 | C24 | C11 | C12 | 179.0° | 179.9° |
| CL2 | C24 | C23 | H20 | 1.5° | 0.2° |
| C5 | C6 | C7 | C2 | 0.4° | 0.6° |
| C5 | C6 | C7 | N3 | 177.1° | 179.8° |
| C5 | C6 | C7 | N1 | 179.8° | 179.6° |
| C5 | C6 | N3 | C9 | 5.2° | 0.0° |
| C5 | C6 | N3 | C8 | 179.5° | 179.2° |
| C6 | C5 | C4 | H5 | 178.7° | 180.0° |
| C1 | C2 | C7 | C6 | 179.7° | 179.7° |
| C1 | C2 | C7 | N1 | 0.1° | 0.1° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H1 | 120.0° | 120.0° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| C1 | C2 | C3 | H4 | 1.0° | 0.0° |
| C2 | C7 | C6 | N1 | 179.8° | 179.8° |
| C2 | C7 | C6 | N3 | 177.5° | 179.6° |
| C2 | C7 | N1 | C8 | 178.8° | 180.0° |
| C7 | C2 | C1 | H2 | 90.4° | 90.0° |
| C7 | C2 | C1 | H3 | 29.6° | 150.0° |
| C7 | C2 | C1 | H1 | 149.6° | 30.0° |
| C7 | C2 | C3 | H4 | 178.2° | 179.7° |
| C7 | C6 | N3 | C9 | 178.3° | 179.8° |
| C7 | C6 | N3 | C8 | 3.0° | 0.5° |
| C6 | C7 | N1 | C8 | 1.4° | 0.2° |
| C7 | C6 | C5 | H6 | 180.0° | 179.7° |
| N3 | C6 | C7 | N1 | 2.7° | 0.2° |
| C6 | N3 | C9 | C8 | 174.6° | 179.1° |
| C6 | N3 | C9 | C10 | 74.7° | 89.9° |
| C6 | N3 | C8 | N1 | 2.4° | 0.7° |
| C6 | N3 | C8 | N2 | 178.6° | 180.0° |
| N3 | C6 | C5 | H6 | 4.0° | 0.0° |
| C6 | N3 | C9 | H9 | 164.8° | 150.0° |
| C6 | N3 | C9 | H10 | 45.8° | 30.0° |
| C24 | C23 | C14 | H20 | 180.0° | 179.7° |
| C23 | C24 | C11 | N4 | 178.6° | 179.8° |
| C23 | C24 | C11 | C12 | 0.4° | 0.5° |
| C24 | C23 | C14 | C15 | 177.5° | 179.8° |
| C24 | C23 | C14 | C13 | 0.3° | 0.2° |
| C11 | C24 | C23 | C14 | 0.0° | 0.5° |
| C24 | C11 | N4 | C12 | 178.1° | 179.7° |
| C24 | C11 | N4 | C10 | 102.5° | 89.1° |
| C24 | C11 | C12 | C13 | 1.4° | 0.2° |
| C24 | C11 | C12 | CL1 | 176.7° | 179.7° |
| C24 | C11 | N4 | H11 | 77.5° | 90.8° |
| C11 | C24 | C23 | H20 | 180.0° | 179.8° |
| C23 | C14 | C15 | C16 | 18.6° | 0.0° |
| C23 | C14 | C15 | C13 | 177.3° | 180.0° |
| C23 | C14 | C15 | O2 | 170.4° | 180.0° |
| C23 | C14 | C13 | C12 | 1.2° | 0.0° |
| C23 | C14 | C13 | H12 | 178.7° | 180.0° |
| C7 | N1 | C8 | N3 | 0.6° | 0.6° |
| C7 | N1 | C8 | N2 | 179.6° | 179.9° |
| O3 | C16 | C15 | H14 | 119.8° | 120.1° |
| O3 | C16 | C15 | H13 | 119.8° | 120.0° |
| O3 | C16 | C15 | C14 | 178.5° | 180.0° |
| C16 | O3 | C17 | C18 | 160.6° | 179.9° |
| C16 | O3 | C17 | C22 | 19.4° | 0.3° |
| O3 | C16 | C15 | O2 | 10.5° | 0.0° |
| O3 | C16 | H14 | H13 | 120.5° | 120.0° |
| C15 | C16 | O3 | C17 | 85.7° | 180.0° |
| C16 | C15 | C14 | O2 | 171.0° | 180.0° |
| C16 | C15 | C14 | C13 | 158.6° | 180.0° |
| C15 | C16 | H14 | H13 | 120.5° | 119.9° |
| C11 | N4 | C10 | H11 | 180.0° | 179.9° |
| C11 | N4 | C10 | C9 | 174.7° | 175.0° |
| C11 | N4 | C10 | O1 | 7.0° | 5.1° |
| N4 | C11 | C12 | C13 | 179.5° | 179.9° |
| N4 | C11 | C12 | CL1 | 5.2° | 0.0° |
| N4 | C10 | C9 | N3 | 157.8° | 180.0° |
| C10 | N4 | C11 | C12 | 75.6° | 91.2° |
| N4 | C10 | C9 | O1 | 178.3° | 179.9° |
| N4 | C10 | C9 | H9 | 81.7° | 59.9° |
| N4 | C10 | C9 | H10 | 37.3° | 60.1° |
| N3 | C9 | C10 | H9 | 120.5° | 120.0° |
| N3 | C9 | C10 | H10 | 120.5° | 120.0° |
| N3 | C9 | C10 | O1 | 20.5° | 0.1° |
| C9 | N3 | C8 | N1 | 177.6° | 179.9° |
| C9 | N3 | C8 | N2 | 3.4° | 0.7° |
| N3 | C9 | H9 | H10 | 118.4° | 120.0° |
| C8 | N3 | C9 | C10 | 99.9° | 89.1° |
| N3 | C8 | N1 | N2 | 179.0° | 179.3° |
| N3 | C8 | N2 | H8 | 178.9° | 179.4° |
| N3 | C8 | N2 | H7 | 58.9° | 0.7° |
| C8 | N3 | C9 | H9 | 20.6° | 30.9° |
| C8 | N3 | C9 | H10 | 139.6° | 150.9° |
| C11 | C12 | C13 | C14 | 1.8° | 0.0° |
| C11 | C12 | C13 | CL1 | 175.3° | 180.0° |
| C12 | C11 | N4 | H11 | 104.4° | 88.9° |
| C11 | C12 | C13 | H12 | 178.2° | 180.0° |
| C10 | C9 | H9 | H10 | 118.4° | 120.0° |
| C9 | C10 | N4 | H11 | 5.3° | 4.9° |
| O3 | C17 | C18 | C22 | 180.0° | 179.6° |
| O3 | C17 | C18 | C19 | 179.5° | 180.0° |
| O3 | C17 | C22 | C21 | 176.8° | 179.7° |
| C17 | O3 | C16 | H14 | 154.5° | 60.0° |
| C17 | O3 | C16 | H13 | 34.2° | 60.0° |
| O3 | C17 | C18 | H15 | 0.5° | 0.1° |
| O3 | C17 | C22 | H19 | 3.2° | 0.0° |
| O1 | C10 | C9 | H9 | 100.0° | 119.9° |
| O1 | C10 | C9 | H10 | 141.0° | 120.1° |
| O1 | C10 | N4 | H11 | 173.0° | 175.0° |
| C15 | C14 | C13 | C12 | 178.7° | 180.0° |
| C15 | C14 | C13 | H12 | 1.3° | 0.1° |
| C14 | C15 | C16 | H14 | 58.7° | 60.0° |
| C14 | C15 | C16 | H13 | 61.6° | 60.0° |
| C15 | C14 | C23 | H20 | 2.5° | 0.0° |
| C13 | C14 | C15 | O2 | 12.4° | 0.0° |
| C14 | C13 | C12 | H12 | 180.0° | 179.9° |
| C14 | C13 | C12 | CL1 | 177.1° | 180.0° |
| C13 | C14 | C23 | H20 | 179.7° | 180.0° |
| C17 | C18 | C19 | H15 | 180.0° | 179.9° |
| C18 | C17 | C22 | C21 | 3.2° | 0.6° |
| C17 | C18 | C19 | C20 | 0.8° | 0.1° |
| C17 | C18 | C19 | H16 | 179.2° | 179.9° |
| C18 | C17 | C22 | H19 | 176.8° | 179.7° |
| C22 | C17 | C18 | C19 | 0.5° | 0.4° |
| C17 | C22 | C21 | H19 | 180.0° | 179.7° |
| C17 | C22 | C21 | C20 | 4.7° | 0.6° |
| C22 | C17 | C18 | H15 | 179.5° | 179.7° |
| C17 | C22 | C21 | H18 | 175.3° | 179.7° |
| C18 | C19 | C20 | H16 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.6° | 0.1° |
| C18 | C19 | C20 | H17 | 179.5° | 180.0° |
| N1 | C8 | N2 | H8 | 0.0° | 0.1° |
| N1 | C8 | N2 | H7 | 120.0° | 180.0° |
| O2 | C15 | C16 | H14 | 130.3° | 120.0° |
| O2 | C15 | C16 | H13 | 109.3° | 120.0° |
| C22 | C21 | C20 | C19 | 3.4° | 0.4° |
| C22 | C21 | C20 | H18 | 180.0° | 179.7° |
| C22 | C21 | C20 | H17 | 176.7° | 179.7° |
| C8 | N2 | H8 | H7 | 120.0° | 179.9° |
| C19 | C20 | C21 | H17 | 180.0° | 179.9° |
| C20 | C19 | C18 | H15 | 179.2° | 180.0° |
| C19 | C20 | C21 | H18 | 176.6° | 179.9° |
| CL1 | C12 | C13 | H12 | 2.9° | 0.1° |
| C21 | C20 | C19 | H16 | 179.4° | 179.9° |
| C20 | C21 | C22 | H19 | 175.3° | 179.7° |
| H2 | C1 | H3 | H1 | 120.0° | 120.0° |
| H4 | C3 | C4 | H5 | 2.3° | 0.0° |
| H5 | C4 | C5 | H6 | 1.2° | 0.0° |
| H15 | C18 | C19 | H16 | 0.8° | 0.0° |
| H16 | C19 | C20 | H17 | 0.5° | 0.0° |
| H17 | C20 | C21 | H18 | 3.3° | 0.0° |
| H18 | C21 | C22 | H19 | 4.7° | 0.1° |
