A1ACT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.41Å | 1.48Å | |
| C1 | C15 | sing | 1.38Å | 1.46Å | Aromatic |
| C1 | C17 | doub | 1.34Å | 1.39Å | Aromatic |
| N1 | C2 | sing | 1.37Å | 1.16Å | Aromatic |
| N1 | N2 | sing | 1.40Å | 1.49Å | Aromatic |
| C2 | C3 | doub | 1.41Å | 1.32Å | Aromatic |
| C2 | C5 | sing | 1.39Å | 1.51Å | Aromatic |
| C3 | C4 | sing | 1.42Å | 1.37Å | Aromatic |
| C3 | C8 | sing | 1.40Å | 1.46Å | Aromatic |
| C4 | N2 | doub | 1.30Å | 1.60Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.32Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.20Å | Aromatic |
| C6 | F1 | sing | 1.35Å | 1.37Å | |
| C7 | C8 | doub | 1.38Å | 1.26Å | Aromatic |
| C7 | N3 | sing | 1.40Å | 1.48Å | |
| N3 | C9 | sing | 1.40Å | 1.47Å | |
| C9 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | O3 | sing | 1.36Å | 1.41Å | |
| C10 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.37Å | 1.45Å | Aromatic |
| C16 | S1 | sing | 1.76Å | 1.70Å | Aromatic |
| C16 | C18 | sing | 1.47Å | 1.54Å | |
| S1 | C17 | sing | 1.71Å | 1.66Å | Aromatic |
| C17 | C20 | sing | 1.51Å | 1.54Å | |
| C18 | O1 | doub | 1.22Å | 1.19Å | |
| C18 | N4 | sing | 1.35Å | 1.47Å | |
| N4 | C19 | sing | 1.46Å | 1.59Å | |
| C19 | C21 | sing | 1.54Å | 1.38Å | |
| C19 | C22 | sing | 1.54Å | 1.39Å | |
| C21 | O2 | sing | 1.44Å | 1.65Å | |
| O2 | C22 | sing | 1.44Å | 1.65Å | |
| O3 | C23 | sing | 1.43Å | 1.41Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H15 | sing | 1.09Å | 1.10Å | |
| C21 | H16 | sing | 1.09Å | 1.10Å | |
| C22 | H17 | sing | 1.09Å | 1.10Å | |
| C22 | H18 | sing | 1.09Å | 1.10Å | |
| C23 | H19 | sing | 1.09Å | 1.10Å | |
| C23 | H21 | sing | 1.09Å | 1.10Å | |
| C23 | H20 | sing | 1.09Å | 1.10Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| N3 | H4 | sing | 0.97Å | 1.00Å | |
| N4 | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C15 | 121.2° | 122.6° |
| N1 | C1 | C17 | 126.6° | 122.6° |
| C1 | N1 | C2 | 124.8° | 125.9° |
| C1 | N1 | N2 | 120.5° | 125.9° |
| C15 | C1 | C17 | 112.1° | 114.9° |
| C1 | C15 | C16 | 111.0° | 113.3° |
| C1 | C15 | H9 | 124.5° | 123.3° |
| C1 | C17 | S1 | 112.1° | 111.0° |
| C1 | C17 | C20 | 124.3° | 124.5° |
| C2 | N1 | N2 | 114.7° | 108.1° |
| N1 | C2 | C3 | 112.2° | 106.5° |
| N1 | C2 | C5 | 132.0° | 133.6° |
| N1 | N2 | C4 | 98.1° | 109.7° |
| C3 | C2 | C5 | 115.8° | 119.8° |
| C2 | C3 | C4 | 114.9° | 106.9° |
| C2 | C3 | C8 | 118.1° | 119.7° |
| C2 | C5 | C6 | 118.4° | 119.9° |
| C2 | C5 | H2 | 120.8° | 120.0° |
| C4 | C3 | C8 | 127.0° | 133.4° |
| C3 | C4 | N2 | 100.1° | 108.7° |
| C3 | C4 | H1 | 129.9° | 125.6° |
| C3 | C8 | C7 | 118.6° | 119.7° |
| C3 | C8 | H3 | 120.7° | 120.2° |
| N2 | C4 | H1 | 129.9° | 125.7° |
| C5 | C6 | C7 | 121.5° | 120.5° |
| C5 | C6 | F1 | 119.5° | 119.7° |
| C6 | C5 | H2 | 120.8° | 120.0° |
| C7 | C6 | F1 | 119.1° | 119.8° |
| C6 | C7 | C8 | 127.6° | 120.4° |
| C6 | C7 | N3 | 114.2° | 119.8° |
| C8 | C7 | N3 | 118.2° | 119.8° |
| C7 | C8 | H3 | 120.7° | 120.2° |
| C7 | N3 | C9 | 123.2° | 120.0° |
| C7 | N3 | H4 | 118.4° | 120.0° |
| N3 | C9 | C10 | 121.2° | 120.1° |
| N3 | C9 | C14 | 119.4° | 120.1° |
| C9 | N3 | H4 | 118.4° | 120.0° |
| C10 | C9 | C14 | 119.4° | 119.8° |
| C9 | C10 | O3 | 120.0° | 120.1° |
| C9 | C10 | C11 | 119.9° | 119.8° |
| C9 | C14 | C13 | 120.9° | 120.0° |
| C9 | C14 | H8 | 119.5° | 120.0° |
| O3 | C10 | C11 | 120.0° | 120.1° |
| C10 | O3 | C23 | 114.3° | 117.0° |
| C10 | C11 | C12 | 120.2° | 120.0° |
| C10 | C11 | H5 | 119.9° | 119.9° |
| C11 | C12 | C13 | 119.8° | 120.2° |
| C12 | C11 | H5 | 119.9° | 120.0° |
| C11 | C12 | H6 | 120.1° | 119.9° |
| C12 | C13 | C14 | 119.9° | 120.1° |
| C13 | C12 | H6 | 120.1° | 119.9° |
| C12 | C13 | H7 | 120.0° | 119.9° |
| C14 | C13 | H7 | 120.1° | 120.0° |
| C13 | C14 | H8 | 119.6° | 119.9° |
| C15 | C16 | S1 | 108.8° | 109.2° |
| C15 | C16 | C18 | 123.2° | 125.4° |
| C16 | C15 | H9 | 124.5° | 123.3° |
| S1 | C16 | C18 | 128.0° | 125.4° |
| C16 | S1 | C17 | 96.0° | 91.6° |
| C16 | C18 | O1 | 121.0° | 120.0° |
| C16 | C18 | N4 | 117.8° | 120.0° |
| S1 | C17 | C20 | 123.6° | 124.5° |
| C17 | C20 | H14 | 109.5° | 109.5° |
| C17 | C20 | H12 | 109.4° | 109.5° |
| C17 | C20 | H13 | 109.5° | 109.4° |
| O1 | C18 | N4 | 121.3° | 120.0° |
| C18 | N4 | C19 | 121.3° | 120.0° |
| C18 | N4 | H10 | 119.4° | 120.0° |
| N4 | C19 | C21 | 110.2° | 113.8° |
| N4 | C19 | C22 | 110.4° | 113.8° |
| N4 | C19 | H11 | 109.1° | 113.1° |
| C19 | N4 | H10 | 119.3° | 120.0° |
| C21 | C19 | C22 | 102.9° | 85.9° |
| C19 | C21 | O2 | 87.2° | 85.5° |
| C21 | C19 | H11 | 112.1° | 113.9° |
| C19 | C21 | H15 | 114.7° | 113.9° |
| C19 | C21 | H16 | 114.7° | 113.9° |
| C19 | C22 | O2 | 86.9° | 85.5° |
| C22 | C19 | H11 | 112.0° | 113.8° |
| C19 | C22 | H17 | 114.8° | 113.8° |
| C19 | C22 | H18 | 114.8° | 113.9° |
| C21 | O2 | C22 | 82.0° | 93.4° |
| O2 | C21 | H15 | 114.7° | 113.9° |
| O2 | C21 | H16 | 114.7° | 113.8° |
| O2 | C22 | H17 | 114.8° | 113.9° |
| O2 | C22 | H18 | 114.8° | 114.0° |
| O3 | C23 | H19 | 109.5° | 109.5° |
| O3 | C23 | H21 | 109.4° | 109.5° |
| O3 | C23 | H20 | 109.4° | 109.4° |
| H14 | C20 | H12 | 109.5° | 109.5° |
| H14 | C20 | H13 | 109.5° | 109.5° |
| H12 | C20 | H13 | 109.5° | 109.5° |
| H15 | C21 | H16 | 109.5° | 113.1° |
| H17 | C22 | H18 | 109.5° | 113.0° |
| H19 | C23 | H21 | 109.5° | 109.5° |
| H19 | C23 | H20 | 109.5° | 109.5° |
| H21 | C23 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C15 | C17 | 179.5° | 179.7° |
| C1 | N1 | C2 | N2 | 178.1° | 179.7° |
| C1 | N1 | C2 | C3 | 179.2° | 180.0° |
| C1 | N1 | C2 | C5 | 1.6° | 0.3° |
| C1 | N1 | N2 | C4 | 179.1° | 180.0° |
| N1 | C1 | C15 | C16 | 179.9° | 180.0° |
| N1 | C1 | C17 | S1 | 179.9° | 179.9° |
| N1 | C1 | C17 | C20 | 0.4° | 0.1° |
| N1 | C1 | C15 | H9 | 0.1° | 0.1° |
| C15 | C1 | N1 | C2 | 122.0° | 46.8° |
| C15 | C1 | N1 | N2 | 56.0° | 132.8° |
| C1 | C15 | C16 | H9 | 180.0° | 179.9° |
| C1 | C15 | C16 | S1 | 0.2° | 0.0° |
| C1 | C15 | C16 | C18 | 179.9° | 180.0° |
| C15 | C1 | C17 | S1 | 0.5° | 0.5° |
| C15 | C1 | C17 | C20 | 179.9° | 179.7° |
| C17 | C1 | N1 | C2 | 58.6° | 132.8° |
| C17 | C1 | N1 | N2 | 123.4° | 47.6° |
| C17 | C1 | C15 | C16 | 0.4° | 0.3° |
| C1 | C17 | S1 | C16 | 0.3° | 0.4° |
| C1 | C17 | S1 | C20 | 179.6° | 179.8° |
| C17 | C1 | C15 | H9 | 179.6° | 179.7° |
| C1 | C17 | C20 | H14 | 179.6° | 89.9° |
| C1 | C17 | C20 | H12 | 60.4° | 150.0° |
| C1 | C17 | C20 | H13 | 59.6° | 30.0° |
| N1 | C2 | C3 | C5 | 179.4° | 179.7° |
| N1 | C2 | C3 | C4 | 0.7° | 0.2° |
| N1 | C2 | C3 | C8 | 179.4° | 179.8° |
| C2 | N1 | N2 | C4 | 0.9° | 0.4° |
| N1 | C2 | C5 | C6 | 179.1° | 179.7° |
| N1 | C2 | C5 | H2 | 0.9° | 0.3° |
| N2 | N1 | C2 | C3 | 1.0° | 0.3° |
| N2 | N1 | C2 | C5 | 179.7° | 180.0° |
| N1 | N2 | C4 | C3 | 0.4° | 0.2° |
| N1 | N2 | C4 | H1 | 179.6° | 179.8° |
| C2 | C3 | C4 | C8 | 179.9° | 179.9° |
| C2 | C3 | C4 | N2 | 0.1° | 0.0° |
| C3 | C2 | C5 | C6 | 0.1° | 0.1° |
| C2 | C3 | C8 | C7 | 0.1° | 0.2° |
| C2 | C3 | C4 | H1 | 179.9° | 179.9° |
| C3 | C2 | C5 | H2 | 179.9° | 180.0° |
| C2 | C3 | C8 | H3 | 179.9° | 180.0° |
| C5 | C2 | C3 | C4 | 179.9° | 179.9° |
| C5 | C2 | C3 | C8 | 0.0° | 0.1° |
| C2 | C5 | C6 | H2 | 180.0° | 180.0° |
| C2 | C5 | C6 | C7 | 0.3° | 0.1° |
| C2 | C5 | C6 | F1 | 179.9° | 180.0° |
| C3 | C4 | N2 | H1 | 180.0° | 179.9° |
| C4 | C3 | C8 | C7 | 179.8° | 179.9° |
| C4 | C3 | C8 | H3 | 0.2° | 0.1° |
| C8 | C3 | C4 | N2 | 180.0° | 179.9° |
| C3 | C8 | C7 | C6 | 0.3° | 0.2° |
| C3 | C8 | C7 | H3 | 180.0° | 179.8° |
| C3 | C8 | C7 | N3 | 180.0° | 179.9° |
| C8 | C3 | C4 | H1 | 0.0° | 0.0° |
| C5 | C6 | C7 | F1 | 179.7° | 180.0° |
| C5 | C6 | C7 | C8 | 0.5° | 0.1° |
| C5 | C6 | C7 | N3 | 179.8° | 179.9° |
| C6 | C7 | C8 | N3 | 179.7° | 179.9° |
| C6 | C7 | N3 | C9 | 175.0° | 156.7° |
| C7 | C6 | C5 | H2 | 179.7° | 180.0° |
| C6 | C7 | C8 | H3 | 179.7° | 180.0° |
| C6 | C7 | N3 | H4 | 5.0° | 23.3° |
| F1 | C6 | C7 | C8 | 179.8° | 179.9° |
| F1 | C6 | C7 | N3 | 0.1° | 0.0° |
| F1 | C6 | C5 | H2 | 0.0° | 0.0° |
| C8 | C7 | N3 | C9 | 5.3° | 23.4° |
| C8 | C7 | N3 | H4 | 174.7° | 156.6° |
| C7 | N3 | C9 | H4 | 180.0° | 180.0° |
| C7 | N3 | C9 | C10 | 62.0° | 157.0° |
| C7 | N3 | C9 | C14 | 118.7° | 23.2° |
| N3 | C7 | C8 | H3 | 0.0° | 0.1° |
| N3 | C9 | C10 | C14 | 179.3° | 179.8° |
| N3 | C9 | C10 | O3 | 0.5° | 0.0° |
| N3 | C9 | C10 | C11 | 179.6° | 179.7° |
| N3 | C9 | C14 | C13 | 179.7° | 179.7° |
| N3 | C9 | C14 | H8 | 0.3° | 0.0° |
| C9 | C10 | O3 | C11 | 179.9° | 179.7° |
| C9 | C10 | C11 | C12 | 0.0° | 0.3° |
| C10 | C9 | C14 | C13 | 0.4° | 0.5° |
| C9 | C10 | O3 | C23 | 153.2° | 179.7° |
| C9 | C10 | C11 | H5 | 180.0° | 179.8° |
| C10 | C9 | C14 | H8 | 179.6° | 179.7° |
| C10 | C9 | N3 | H4 | 118.0° | 23.0° |
| C14 | C9 | C10 | O3 | 179.8° | 179.7° |
| C14 | C9 | C10 | C11 | 0.3° | 0.6° |
| C9 | C14 | C13 | C12 | 0.2° | 0.3° |
| C9 | C14 | C13 | H8 | 180.0° | 179.8° |
| C9 | C14 | C13 | H7 | 179.8° | 179.8° |
| C14 | C9 | N3 | H4 | 61.3° | 156.8° |
| O3 | C10 | C11 | C12 | 179.9° | 179.9° |
| O3 | C10 | C11 | H5 | 0.0° | 0.0° |
| C10 | O3 | C23 | H19 | 180.0° | 60.0° |
| C10 | O3 | C23 | H21 | 60.0° | 60.0° |
| C10 | O3 | C23 | H20 | 60.0° | 180.0° |
| C10 | C11 | C12 | H5 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.2° | 0.1° |
| C11 | C10 | O3 | C23 | 26.8° | 0.0° |
| C10 | C11 | C12 | H6 | 179.8° | 180.0° |
| C11 | C12 | C13 | H6 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C11 | C12 | C13 | H7 | 179.9° | 180.0° |
| C12 | C13 | C14 | H7 | 180.0° | 179.9° |
| C13 | C12 | C11 | H5 | 179.8° | 180.0° |
| C12 | C13 | C14 | H8 | 179.8° | 180.0° |
| C14 | C13 | C12 | H6 | 179.9° | 180.0° |
| C15 | C16 | S1 | C18 | 179.9° | 180.0° |
| C15 | C16 | S1 | C17 | 0.1° | 0.2° |
| C15 | C16 | C18 | O1 | 151.1° | 0.0° |
| C15 | C16 | C18 | N4 | 28.4° | 180.0° |
| C16 | S1 | C17 | C20 | 180.0° | 179.8° |
| S1 | C16 | C18 | O1 | 29.0° | 180.0° |
| S1 | C16 | C18 | N4 | 151.5° | 0.0° |
| S1 | C16 | C15 | H9 | 179.8° | 179.9° |
| C18 | C16 | S1 | C17 | 179.9° | 179.8° |
| C16 | C18 | O1 | N4 | 179.5° | 180.0° |
| C16 | C18 | N4 | C19 | 179.7° | 180.0° |
| C18 | C16 | C15 | H9 | 0.1° | 0.1° |
| C16 | C18 | N4 | H10 | 0.3° | 0.0° |
| S1 | C17 | C20 | H14 | 0.0° | 89.8° |
| S1 | C17 | C20 | H12 | 120.0° | 30.2° |
| S1 | C17 | C20 | H13 | 120.0° | 150.2° |
| C17 | C20 | H14 | H12 | 120.0° | 120.0° |
| C17 | C20 | H14 | H13 | 120.0° | 120.0° |
| C17 | C20 | H12 | H13 | 120.0° | 120.0° |
| O1 | C18 | N4 | C19 | 0.2° | 0.0° |
| O1 | C18 | N4 | H10 | 179.8° | 180.0° |
| C18 | N4 | C19 | H10 | 180.0° | 180.0° |
| C18 | N4 | C19 | C21 | 105.0° | 155.0° |
| C18 | N4 | C19 | C22 | 142.0° | 108.8° |
| C18 | N4 | C19 | H11 | 18.4° | 23.0° |
| N4 | C19 | C21 | C22 | 117.8° | 114.2° |
| N4 | C19 | C21 | H11 | 121.7° | 131.6° |
| N4 | C19 | C22 | H11 | 121.8° | 131.5° |
| N4 | C19 | C21 | O2 | 109.3° | 91.7° |
| N4 | C19 | C22 | O2 | 109.2° | 91.7° |
| N4 | C19 | C21 | H15 | 6.7° | 22.5° |
| N4 | C19 | C21 | H16 | 134.7° | 154.3° |
| N4 | C19 | C22 | H17 | 134.9° | 154.2° |
| N4 | C19 | C22 | H18 | 6.7° | 22.6° |
| C21 | C19 | C22 | H11 | 120.6° | 114.3° |
| C19 | C21 | O2 | H15 | 116.0° | 114.2° |
| C19 | C21 | O2 | H16 | 116.0° | 114.1° |
| C21 | C19 | C22 | O2 | 8.4° | 22.6° |
| C19 | C21 | H15 | H16 | 130.6° | 132.1° |
| C21 | C19 | C22 | H17 | 107.5° | 91.6° |
| C21 | C19 | C22 | H18 | 124.4° | 136.9° |
| C21 | C19 | N4 | H10 | 75.0° | 25.0° |
| C19 | C22 | O2 | H17 | 115.9° | 114.1° |
| C19 | C22 | O2 | H18 | 115.9° | 114.2° |
| C22 | C19 | C21 | H15 | 124.4° | 136.7° |
| C22 | C19 | C21 | H16 | 107.5° | 91.5° |
| C19 | C22 | H17 | H18 | 130.7° | 132.0° |
| C22 | C19 | N4 | H10 | 38.0° | 71.2° |
| O2 | C21 | C19 | H11 | 129.0° | 136.8° |
| O2 | C21 | H15 | H16 | 130.6° | 132.0° |
| C21 | O2 | C22 | H17 | 109.0° | 90.0° |
| C21 | O2 | C22 | H18 | 122.9° | 138.3° |
| O2 | C22 | C19 | H11 | 129.0° | 136.9° |
| C22 | O2 | C21 | H15 | 123.0° | 138.4° |
| C22 | O2 | C21 | H16 | 109.0° | 90.0° |
| O2 | C22 | H17 | H18 | 130.8° | 132.2° |
| O3 | C23 | H19 | H21 | 120.0° | 120.0° |
| O3 | C23 | H19 | H20 | 120.0° | 120.0° |
| O3 | C23 | H21 | H20 | 120.0° | 119.9° |
| H5 | C11 | C12 | H6 | 0.2° | 0.1° |
| H6 | C12 | C13 | H7 | 0.1° | 0.1° |
| H7 | C13 | C14 | H8 | 0.2° | 0.1° |
| H11 | C19 | C21 | H15 | 115.0° | 109.0° |
| H11 | C19 | C21 | H16 | 13.0° | 22.7° |
| H11 | C19 | C22 | H17 | 13.1° | 22.7° |
| H11 | C19 | C22 | H18 | 115.0° | 108.9° |
| H11 | C19 | N4 | H10 | 161.6° | 156.9° |
| H14 | C20 | H12 | H13 | 120.0° | 120.0° |
| H19 | C23 | H21 | H20 | 120.0° | 120.0° |
