A1ASI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | CL1 | sing | 1.74Å | 1.74Å | |
| C3 | N1 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | C4 | sing | 1.32Å | 1.34Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | N2 | sing | 1.40Å | 1.46Å | |
| N2 | C6 | sing | 1.40Å | 1.46Å | |
| N2 | C7 | sing | 1.35Å | 1.40Å | |
| C6 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| C7 | O1 | doub | 1.21Å | 1.22Å | |
| C8 | CL3 | sing | 1.80Å | 1.77Å | |
| C9 | C10 | sing | 1.39Å | 1.41Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | C14 | sing | 1.48Å | 1.49Å | |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.46Å | 1.45Å | Aromatic |
| C14 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.47Å | 1.43Å | Aromatic |
| C15 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| C16 | C17 | sing | 1.41Å | 1.41Å | Aromatic |
| C16 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.36Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| C18 | CL2 | sing | 1.74Å | 1.73Å | |
| N3 | N4 | sing | 1.40Å | 1.37Å | Aromatic |
| N4 | C20 | sing | 1.34Å | 1.35Å | Aromatic |
| N4 | C21 | sing | 1.47Å | 1.45Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C20 | H12 | sing | 1.08Å | 1.08Å | |
| C21 | H15 | sing | 1.09Å | 1.10Å | |
| C21 | H14 | sing | 1.09Å | 1.10Å | |
| C21 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C5 | 118.8° | 118.3° |
| C1 | C2 | C3 | 119.6° | 119.2° |
| C1 | C2 | CL1 | 121.4° | 120.4° |
| C2 | C1 | H1 | 120.6° | 120.8° |
| C1 | C5 | C4 | 117.5° | 119.1° |
| C1 | C5 | N2 | 123.1° | 120.5° |
| C5 | C1 | H1 | 120.6° | 120.9° |
| C3 | C2 | CL1 | 119.0° | 120.4° |
| C2 | C3 | N1 | 122.7° | 120.9° |
| C2 | C3 | H2 | 118.6° | 119.5° |
| C3 | N1 | C4 | 117.8° | 121.8° |
| N1 | C3 | H2 | 118.7° | 119.5° |
| N1 | C4 | C5 | 123.7° | 120.7° |
| N1 | C4 | H3 | 118.2° | 119.7° |
| C4 | C5 | N2 | 119.4° | 120.5° |
| C5 | C4 | H3 | 118.1° | 119.7° |
| C5 | N2 | C6 | 118.2° | 120.0° |
| C5 | N2 | C7 | 117.0° | 120.0° |
| C6 | N2 | C7 | 124.8° | 120.0° |
| N2 | C6 | C9 | 122.6° | 120.0° |
| N2 | C6 | C13 | 117.5° | 120.0° |
| N2 | C7 | C8 | 126.6° | 120.0° |
| N2 | C7 | O1 | 119.0° | 120.0° |
| C9 | C6 | C13 | 119.9° | 120.0° |
| C6 | C9 | C10 | 120.1° | 119.8° |
| C6 | C9 | H6 | 120.0° | 120.1° |
| C6 | C13 | C12 | 120.3° | 120.2° |
| C6 | C13 | H9 | 119.8° | 119.8° |
| C8 | C7 | O1 | 114.4° | 120.0° |
| C7 | C8 | CL3 | 126.7° | 109.5° |
| C7 | C8 | H4 | 105.0° | 109.4° |
| C7 | C8 | H5 | 105.0° | 109.5° |
| CL3 | C8 | H4 | 105.0° | 109.4° |
| CL3 | C8 | H5 | 105.0° | 109.5° |
| C9 | C10 | C11 | 118.6° | 119.8° |
| C9 | C10 | C14 | 121.5° | 120.1° |
| C10 | C9 | H6 | 119.9° | 120.1° |
| C11 | C10 | C14 | 119.8° | 120.1° |
| C10 | C11 | C12 | 121.3° | 120.0° |
| C10 | C11 | H7 | 119.4° | 120.0° |
| C10 | C14 | C15 | 123.3° | 120.6° |
| C10 | C14 | C19 | 120.9° | 120.7° |
| C11 | C12 | C13 | 119.7° | 120.2° |
| C12 | C11 | H7 | 119.4° | 120.0° |
| C11 | C12 | H8 | 120.2° | 119.9° |
| C12 | C13 | H9 | 119.8° | 119.9° |
| C13 | C12 | H8 | 120.1° | 119.9° |
| C15 | C14 | C19 | 115.8° | 118.7° |
| C14 | C15 | C16 | 121.8° | 118.1° |
| C14 | C15 | N3 | 127.6° | 135.0° |
| C14 | C19 | C18 | 121.1° | 121.4° |
| C14 | C19 | H11 | 119.5° | 119.3° |
| C16 | C15 | N3 | 110.6° | 106.9° |
| C15 | C16 | C17 | 119.5° | 118.8° |
| C15 | C16 | C20 | 105.8° | 106.4° |
| C15 | N3 | N4 | 104.2° | 109.0° |
| C17 | C16 | C20 | 134.7° | 134.9° |
| C16 | C17 | C18 | 116.9° | 120.4° |
| C16 | C17 | H10 | 121.6° | 119.8° |
| C16 | C20 | N4 | 105.3° | 107.9° |
| C16 | C20 | H12 | 127.3° | 126.1° |
| C17 | C18 | C19 | 124.9° | 122.6° |
| C17 | C18 | CL2 | 117.6° | 118.7° |
| C18 | C17 | H10 | 121.5° | 119.8° |
| C19 | C18 | CL2 | 117.5° | 118.7° |
| C18 | C19 | H11 | 119.5° | 119.3° |
| N3 | N4 | C20 | 114.1° | 109.9° |
| N3 | N4 | C21 | 117.1° | 125.1° |
| C20 | N4 | C21 | 128.9° | 125.1° |
| N4 | C20 | H12 | 127.3° | 126.0° |
| N4 | C21 | H15 | 109.5° | 109.5° |
| N4 | C21 | H14 | 109.5° | 109.4° |
| N4 | C21 | H13 | 109.5° | 109.4° |
| H4 | C8 | H5 | 109.5° | 109.5° |
| H15 | C21 | H14 | 109.5° | 109.5° |
| H15 | C21 | H13 | 109.5° | 109.5° |
| H14 | C21 | H13 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C5 | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | CL1 | 179.3° | 179.9° |
| C1 | C2 | C3 | N1 | 0.5° | 0.0° |
| C2 | C1 | C5 | C4 | 0.9° | 0.1° |
| C2 | C1 | C5 | N2 | 179.4° | 180.0° |
| C1 | C2 | C3 | H2 | 179.5° | 179.9° |
| C5 | C1 | C2 | C3 | 0.0° | 0.1° |
| C5 | C1 | C2 | CL1 | 179.2° | 180.0° |
| C1 | C5 | C4 | N1 | 1.4° | 0.0° |
| C1 | C5 | C4 | N2 | 179.8° | 180.0° |
| C1 | C5 | N2 | C6 | 61.3° | 112.5° |
| C1 | C5 | N2 | C7 | 117.8° | 67.5° |
| C1 | C5 | C4 | H3 | 178.6° | 179.9° |
| C2 | C3 | N1 | H2 | 180.0° | 180.0° |
| C2 | C3 | N1 | C4 | 0.1° | 0.0° |
| C3 | C2 | C1 | H1 | 180.0° | 179.9° |
| CL1 | C2 | C3 | N1 | 178.7° | 180.0° |
| CL1 | C2 | C1 | H1 | 0.7° | 0.1° |
| CL1 | C2 | C3 | H2 | 1.3° | 0.0° |
| C3 | N1 | C4 | C5 | 0.9° | 0.0° |
| C3 | N1 | C4 | H3 | 179.1° | 180.0° |
| N1 | C4 | C5 | H3 | 180.0° | 179.9° |
| N1 | C4 | C5 | N2 | 178.9° | 180.0° |
| C4 | N1 | C3 | H2 | 179.9° | 180.0° |
| C4 | C5 | N2 | C6 | 118.4° | 67.6° |
| C4 | C5 | N2 | C7 | 62.4° | 112.4° |
| C4 | C5 | C1 | H1 | 179.1° | 179.9° |
| C5 | N2 | C6 | C7 | 179.1° | 180.0° |
| C5 | N2 | C6 | C9 | 73.4° | 69.4° |
| C5 | N2 | C6 | C13 | 105.5° | 110.2° |
| C5 | N2 | C7 | C8 | 178.1° | 174.8° |
| C5 | N2 | C7 | O1 | 0.1° | 5.3° |
| N2 | C5 | C4 | H3 | 1.2° | 0.0° |
| N2 | C5 | C1 | H1 | 0.6° | 0.1° |
| N2 | C6 | C9 | C13 | 178.8° | 179.6° |
| C6 | N2 | C7 | C8 | 2.8° | 5.2° |
| C6 | N2 | C7 | O1 | 179.1° | 174.7° |
| N2 | C6 | C9 | C10 | 179.9° | 179.7° |
| N2 | C6 | C13 | C12 | 179.9° | 179.7° |
| N2 | C6 | C13 | H9 | 0.1° | 0.3° |
| N2 | C6 | C9 | H6 | 0.1° | 0.3° |
| C7 | N2 | C6 | C9 | 107.5° | 110.5° |
| C7 | N2 | C6 | C13 | 73.6° | 69.9° |
| N2 | C7 | C8 | O1 | 178.3° | 179.9° |
| N2 | C7 | C8 | CL3 | 33.0° | 177.5° |
| N2 | C7 | C8 | H4 | 155.3° | 57.6° |
| N2 | C7 | C8 | H5 | 89.3° | 62.4° |
| C6 | C9 | C10 | H6 | 180.0° | 179.9° |
| C6 | C9 | C10 | C11 | 0.9° | 0.0° |
| C6 | C9 | C10 | C14 | 179.7° | 179.9° |
| C9 | C6 | C13 | C12 | 1.2° | 0.1° |
| C9 | C6 | C13 | H9 | 178.8° | 180.0° |
| C13 | C6 | C9 | C10 | 1.3° | 0.1° |
| C6 | C13 | C12 | C11 | 0.7° | 0.0° |
| C6 | C13 | C12 | H9 | 180.0° | 179.9° |
| C6 | C13 | C12 | H8 | 179.3° | 179.9° |
| C13 | C6 | C9 | H6 | 178.7° | 180.0° |
| C7 | C8 | CL3 | H4 | 122.3° | 119.9° |
| C7 | C8 | CL3 | H5 | 122.3° | 120.1° |
| C7 | C8 | H4 | H5 | 112.3° | 120.1° |
| O1 | C7 | C8 | CL3 | 148.7° | 2.5° |
| O1 | C7 | C8 | H4 | 26.4° | 122.5° |
| O1 | C7 | C8 | H5 | 89.0° | 117.5° |
| CL3 | C8 | H4 | H5 | 112.3° | 120.0° |
| C9 | C10 | C11 | C14 | 178.9° | 180.0° |
| C9 | C10 | C11 | C12 | 0.3° | 0.0° |
| C9 | C10 | C14 | C15 | 141.8° | 130.0° |
| C9 | C10 | C14 | C19 | 37.5° | 50.0° |
| C9 | C10 | C11 | H7 | 179.6° | 179.9° |
| C10 | C11 | C12 | H7 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.2° | 0.0° |
| C11 | C10 | C14 | C15 | 37.0° | 50.0° |
| C11 | C10 | C14 | C19 | 143.7° | 130.0° |
| C10 | C11 | C12 | H8 | 179.8° | 180.0° |
| C11 | C10 | C9 | H6 | 179.1° | 180.0° |
| C14 | C10 | C11 | C12 | 179.2° | 180.0° |
| C10 | C14 | C15 | C19 | 179.3° | 180.0° |
| C10 | C14 | C15 | C16 | 179.4° | 180.0° |
| C10 | C14 | C15 | N3 | 1.0° | 0.0° |
| C10 | C14 | C19 | C18 | 179.6° | 180.0° |
| C14 | C10 | C11 | H7 | 0.8° | 0.1° |
| C10 | C14 | C19 | H11 | 0.4° | 0.1° |
| C14 | C10 | C9 | H6 | 0.3° | 0.0° |
| C11 | C12 | C13 | H8 | 180.0° | 180.0° |
| C11 | C12 | C13 | H9 | 179.3° | 180.0° |
| C13 | C12 | C11 | H7 | 179.7° | 179.9° |
| C14 | C15 | C16 | N3 | 179.7° | 180.0° |
| C14 | C15 | C16 | C17 | 0.3° | 0.0° |
| C14 | C15 | C16 | C20 | 179.9° | 180.0° |
| C15 | C14 | C19 | C18 | 0.2° | 0.0° |
| C14 | C15 | N3 | N4 | 179.7° | 180.0° |
| C15 | C14 | C19 | H11 | 179.8° | 179.9° |
| C19 | C14 | C15 | C16 | 0.0° | 0.0° |
| C19 | C14 | C15 | N3 | 179.7° | 180.0° |
| C14 | C19 | C18 | C17 | 0.8° | 0.1° |
| C14 | C19 | C18 | H11 | 180.0° | 179.9° |
| C14 | C19 | C18 | CL2 | 179.7° | 180.0° |
| C15 | C16 | C17 | C20 | 179.8° | 180.0° |
| C15 | C16 | C17 | C18 | 0.8° | 0.0° |
| C16 | C15 | N3 | N4 | 0.0° | 0.0° |
| C15 | C16 | C20 | N4 | 0.2° | 0.1° |
| C15 | C16 | C17 | H10 | 179.2° | 180.0° |
| C15 | C16 | C20 | H12 | 179.8° | 180.0° |
| N3 | C15 | C16 | C17 | 180.0° | 180.0° |
| N3 | C15 | C16 | C20 | 0.2° | 0.0° |
| C15 | N3 | N4 | C20 | 0.1° | 0.0° |
| C15 | N3 | N4 | C21 | 179.7° | 179.9° |
| C16 | C17 | C18 | H10 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 1.0° | 0.1° |
| C16 | C17 | C18 | CL2 | 179.9° | 180.0° |
| C17 | C16 | C20 | N4 | 180.0° | 180.0° |
| C17 | C16 | C20 | H12 | 0.0° | 0.0° |
| C20 | C16 | C17 | C18 | 179.5° | 180.0° |
| C16 | C20 | N4 | N3 | 0.2° | 0.1° |
| C16 | C20 | N4 | H12 | 180.0° | 179.9° |
| C16 | C20 | N4 | C21 | 179.7° | 180.0° |
| C20 | C16 | C17 | H10 | 0.5° | 0.0° |
| C17 | C18 | C19 | CL2 | 178.9° | 180.0° |
| C17 | C18 | C19 | H11 | 179.2° | 180.0° |
| C19 | C18 | C17 | H10 | 179.0° | 180.0° |
| CL2 | C18 | C17 | H10 | 0.1° | 0.0° |
| CL2 | C18 | C19 | H11 | 0.3° | 0.0° |
| N3 | N4 | C20 | C21 | 179.5° | 179.9° |
| N3 | N4 | C20 | H12 | 179.8° | 180.0° |
| N3 | N4 | C21 | H15 | 0.0° | 90.0° |
| N3 | N4 | C21 | H14 | 120.0° | 150.0° |
| N3 | N4 | C21 | H13 | 120.0° | 30.1° |
| C20 | N4 | C21 | H15 | 179.5° | 89.9° |
| C20 | N4 | C21 | H14 | 60.5° | 30.1° |
| C20 | N4 | C21 | H13 | 59.5° | 150.1° |
| C21 | N4 | C20 | H12 | 0.3° | 0.1° |
| N4 | C21 | H15 | H14 | 120.0° | 120.0° |
| N4 | C21 | H15 | H13 | 120.0° | 120.0° |
| N4 | C21 | H14 | H13 | 120.0° | 119.9° |
| H9 | C13 | C12 | H8 | 0.7° | 0.0° |
| H15 | C21 | H14 | H13 | 120.0° | 120.1° |
| H7 | C11 | C12 | H8 | 0.3° | 0.1° |
