A1ACP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.41Å | 1.47Å | |
| C1 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
| C1 | C12 | doub | 1.34Å | 1.42Å | Aromatic |
| N1 | C2 | sing | 1.38Å | 1.30Å | Aromatic |
| N1 | N2 | sing | 1.40Å | 1.31Å | Aromatic |
| C2 | C3 | doub | 1.41Å | 1.43Å | Aromatic |
| C2 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.42Å | 1.45Å | Aromatic |
| C3 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | N2 | doub | 1.30Å | 1.32Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| C6 | F1 | sing | 1.35Å | 1.37Å | |
| C7 | C8 | doub | 1.38Å | 1.41Å | Aromatic |
| C7 | N3 | sing | 1.40Å | 1.47Å | |
| N3 | C9 | sing | 1.40Å | 1.47Å | |
| C9 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.37Å | 1.39Å | Aromatic |
| C11 | S1 | sing | 1.76Å | 1.71Å | Aromatic |
| C11 | C13 | sing | 1.47Å | 1.54Å | |
| S1 | C12 | sing | 1.71Å | 1.73Å | Aromatic |
| C13 | O1 | doub | 1.22Å | 1.19Å | |
| C13 | N4 | sing | 1.35Å | 1.47Å | |
| N4 | C14 | sing | 1.47Å | 1.58Å | |
| C14 | C20 | sing | 1.54Å | 1.39Å | |
| C14 | C21 | sing | 1.54Å | 1.39Å | |
| C15 | O3 | sing | 1.36Å | 1.41Å | |
| C15 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | O2 | sing | 1.44Å | 1.64Å | |
| O2 | C21 | sing | 1.44Å | 1.64Å | |
| O3 | C22 | sing | 1.43Å | 1.41Å | |
| N3 | H4 | sing | 0.97Å | 1.00Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| C21 | H16 | sing | 1.09Å | 1.10Å | |
| C21 | H15 | sing | 1.09Å | 1.10Å | |
| C22 | H17 | sing | 1.09Å | 1.10Å | |
| C22 | H18 | sing | 1.09Å | 1.10Å | |
| C22 | H19 | sing | 1.09Å | 1.10Å | |
| N4 | H7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C10 | 121.9° | 122.5° |
| N1 | C1 | C12 | 126.0° | 122.6° |
| C1 | N1 | C2 | 121.5° | 125.9° |
| C1 | N1 | N2 | 122.3° | 126.0° |
| C10 | C1 | C12 | 112.2° | 114.9° |
| C1 | C10 | C11 | 113.3° | 113.3° |
| C1 | C10 | H5 | 123.4° | 123.4° |
| C1 | C12 | S1 | 110.1° | 111.0° |
| C1 | C12 | H6 | 124.9° | 124.6° |
| C2 | N1 | N2 | 116.1° | 108.1° |
| N1 | C2 | C3 | 104.5° | 106.5° |
| N1 | C2 | C5 | 134.4° | 133.6° |
| N1 | N2 | C4 | 107.4° | 109.8° |
| C3 | C2 | C5 | 121.2° | 119.9° |
| C2 | C3 | C4 | 104.2° | 107.0° |
| C2 | C3 | C8 | 119.2° | 119.6° |
| C2 | C5 | C6 | 118.9° | 119.9° |
| C2 | C5 | H2 | 120.5° | 120.0° |
| C4 | C3 | C8 | 136.6° | 133.4° |
| C3 | C4 | N2 | 107.8° | 108.7° |
| C3 | C4 | H1 | 126.1° | 125.7° |
| C3 | C8 | C7 | 119.2° | 119.7° |
| C3 | C8 | H3 | 120.4° | 120.2° |
| N2 | C4 | H1 | 126.1° | 125.7° |
| C5 | C6 | C7 | 121.3° | 120.5° |
| C5 | C6 | F1 | 119.5° | 119.7° |
| C6 | C5 | H2 | 120.5° | 120.0° |
| C7 | C6 | F1 | 119.2° | 119.8° |
| C6 | C7 | C8 | 120.3° | 120.4° |
| C6 | C7 | N3 | 118.2° | 119.8° |
| C8 | C7 | N3 | 121.6° | 119.8° |
| C7 | C8 | H3 | 120.4° | 120.1° |
| C7 | N3 | C9 | 121.6° | 120.0° |
| C7 | N3 | H4 | 119.2° | 120.0° |
| N3 | C9 | C15 | 120.6° | 120.1° |
| N3 | C9 | C19 | 120.1° | 120.1° |
| C9 | N3 | H4 | 119.2° | 120.0° |
| C15 | C9 | C19 | 119.3° | 119.8° |
| C9 | C15 | O3 | 119.7° | 120.1° |
| C9 | C15 | C16 | 119.7° | 119.8° |
| C9 | C19 | C18 | 121.1° | 120.0° |
| C9 | C19 | H12 | 119.5° | 120.0° |
| C10 | C11 | S1 | 111.4° | 109.2° |
| C10 | C11 | C13 | 122.5° | 125.4° |
| C11 | C10 | H5 | 123.3° | 123.4° |
| S1 | C11 | C13 | 126.1° | 125.4° |
| C11 | S1 | C12 | 93.0° | 91.6° |
| C11 | C13 | O1 | 120.8° | 120.0° |
| C11 | C13 | N4 | 117.9° | 120.0° |
| S1 | C12 | H6 | 125.0° | 124.5° |
| O1 | C13 | N4 | 121.3° | 120.0° |
| C13 | N4 | C14 | 121.1° | 120.0° |
| C13 | N4 | H7 | 119.4° | 120.0° |
| N4 | C14 | C20 | 110.4° | 113.8° |
| N4 | C14 | C21 | 110.5° | 113.9° |
| N4 | C14 | H8 | 109.4° | 113.1° |
| C14 | N4 | H7 | 119.5° | 120.0° |
| C20 | C14 | C21 | 102.2° | 85.8° |
| C14 | C20 | O2 | 86.5° | 85.5° |
| C20 | C14 | H8 | 112.2° | 113.8° |
| C14 | C20 | H13 | 114.8° | 113.9° |
| C14 | C20 | H14 | 114.9° | 113.9° |
| C14 | C21 | O2 | 86.5° | 85.5° |
| C21 | C14 | H8 | 112.1° | 113.8° |
| C14 | C21 | H16 | 114.9° | 113.8° |
| C14 | C21 | H15 | 114.9° | 113.9° |
| O3 | C15 | C16 | 120.6° | 120.1° |
| C15 | O3 | C22 | 114.4° | 117.0° |
| C15 | C16 | C17 | 120.0° | 120.0° |
| C15 | C16 | H9 | 120.0° | 120.0° |
| C16 | C17 | C18 | 120.0° | 120.2° |
| C17 | C16 | H9 | 120.0° | 120.0° |
| C16 | C17 | H10 | 120.0° | 119.9° |
| C17 | C18 | C19 | 119.9° | 120.2° |
| C18 | C17 | H10 | 120.0° | 119.9° |
| C17 | C18 | H11 | 120.0° | 119.9° |
| C19 | C18 | H11 | 120.0° | 119.9° |
| C18 | C19 | H12 | 119.5° | 120.0° |
| C20 | O2 | C21 | 82.7° | 93.3° |
| O2 | C20 | H13 | 114.9° | 113.9° |
| O2 | C20 | H14 | 114.9° | 113.9° |
| O2 | C21 | H16 | 114.9° | 113.8° |
| O2 | C21 | H15 | 114.9° | 114.0° |
| O3 | C22 | H17 | 109.5° | 109.5° |
| O3 | C22 | H18 | 109.5° | 109.5° |
| O3 | C22 | H19 | 109.4° | 109.5° |
| H13 | C20 | H14 | 109.5° | 113.1° |
| H16 | C21 | H15 | 109.5° | 113.0° |
| H17 | C22 | H18 | 109.5° | 109.5° |
| H17 | C22 | H19 | 109.5° | 109.5° |
| H18 | C22 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C10 | C12 | 179.1° | 179.7° |
| C1 | N1 | C2 | N2 | 178.4° | 180.0° |
| C1 | N1 | C2 | C3 | 179.0° | 180.0° |
| C1 | N1 | C2 | C5 | 1.3° | 0.3° |
| C1 | N1 | N2 | C4 | 179.0° | 179.7° |
| N1 | C1 | C10 | C11 | 179.4° | 179.9° |
| N1 | C1 | C12 | S1 | 179.4° | 179.9° |
| N1 | C1 | C10 | H5 | 0.6° | 0.1° |
| N1 | C1 | C12 | H6 | 0.6° | 0.0° |
| C10 | C1 | N1 | C2 | 132.4° | 145.0° |
| C10 | C1 | N1 | N2 | 45.9° | 35.0° |
| C1 | C10 | C11 | H5 | 180.0° | 180.0° |
| C1 | C10 | C11 | S1 | 0.1° | 0.0° |
| C1 | C10 | C11 | C13 | 179.7° | 180.0° |
| C10 | C1 | C12 | S1 | 0.3° | 0.4° |
| C10 | C1 | C12 | H6 | 179.7° | 179.7° |
| C12 | C1 | N1 | C2 | 46.6° | 35.3° |
| C12 | C1 | N1 | N2 | 135.0° | 144.7° |
| C12 | C1 | C10 | C11 | 0.3° | 0.3° |
| C1 | C12 | S1 | C11 | 0.2° | 0.3° |
| C1 | C12 | S1 | H6 | 180.0° | 180.0° |
| C12 | C1 | C10 | H5 | 179.7° | 179.8° |
| N1 | C2 | C3 | C5 | 179.7° | 179.8° |
| N1 | C2 | C3 | C4 | 0.3° | 0.2° |
| N1 | C2 | C3 | C8 | 179.6° | 179.7° |
| C2 | N1 | N2 | C4 | 0.6° | 0.3° |
| N1 | C2 | C5 | C6 | 179.5° | 179.7° |
| N1 | C2 | C5 | H2 | 0.5° | 0.3° |
| N2 | N1 | C2 | C3 | 0.6° | 0.0° |
| N2 | N1 | C2 | C5 | 179.7° | 179.7° |
| N1 | N2 | C4 | C3 | 0.3° | 0.4° |
| N1 | N2 | C4 | H1 | 179.6° | 180.0° |
| C2 | C3 | C4 | C8 | 180.0° | 179.9° |
| C2 | C3 | C4 | N2 | 0.0° | 0.4° |
| C3 | C2 | C5 | C6 | 0.1° | 0.0° |
| C2 | C3 | C8 | C7 | 0.2° | 0.1° |
| C2 | C3 | C4 | H1 | 180.0° | 180.0° |
| C3 | C2 | C5 | H2 | 179.9° | 180.0° |
| C2 | C3 | C8 | H3 | 179.8° | 179.9° |
| C5 | C2 | C3 | C4 | 179.9° | 180.0° |
| C5 | C2 | C3 | C8 | 0.1° | 0.0° |
| C2 | C5 | C6 | H2 | 180.0° | 180.0° |
| C2 | C5 | C6 | C7 | 0.2° | 0.0° |
| C2 | C5 | C6 | F1 | 180.0° | 180.0° |
| C3 | C4 | N2 | H1 | 180.0° | 179.6° |
| C4 | C3 | C8 | C7 | 179.9° | 180.0° |
| C4 | C3 | C8 | H3 | 0.1° | 0.0° |
| C8 | C3 | C4 | N2 | 180.0° | 179.5° |
| C3 | C8 | C7 | C6 | 0.3° | 0.1° |
| C3 | C8 | C7 | H3 | 180.0° | 180.0° |
| C3 | C8 | C7 | N3 | 179.9° | 180.0° |
| C8 | C3 | C4 | H1 | 0.0° | 0.0° |
| C5 | C6 | C7 | F1 | 179.8° | 180.0° |
| C5 | C6 | C7 | C8 | 0.3° | 0.0° |
| C5 | C6 | C7 | N3 | 179.9° | 180.0° |
| C6 | C7 | C8 | N3 | 179.6° | 179.9° |
| C6 | C7 | N3 | C9 | 170.1° | 136.7° |
| C6 | C7 | N3 | H4 | 9.9° | 43.3° |
| C7 | C6 | C5 | H2 | 179.8° | 180.0° |
| C6 | C7 | C8 | H3 | 179.7° | 180.0° |
| F1 | C6 | C7 | C8 | 179.9° | 180.0° |
| F1 | C6 | C7 | N3 | 0.3° | 0.0° |
| F1 | C6 | C5 | H2 | 0.0° | 0.0° |
| C8 | C7 | N3 | C9 | 10.3° | 43.3° |
| C8 | C7 | N3 | H4 | 169.7° | 136.7° |
| C7 | N3 | C9 | H4 | 180.0° | 180.0° |
| C7 | N3 | C9 | C15 | 62.7° | 174.0° |
| C7 | N3 | C9 | C19 | 117.8° | 5.6° |
| N3 | C7 | C8 | H3 | 0.1° | 0.0° |
| N3 | C9 | C15 | C19 | 179.6° | 179.7° |
| N3 | C9 | C15 | O3 | 0.3° | 0.1° |
| N3 | C9 | C15 | C16 | 179.7° | 180.0° |
| N3 | C9 | C19 | C18 | 179.8° | 179.8° |
| N3 | C9 | C19 | H12 | 0.2° | 0.1° |
| C9 | C15 | O3 | C16 | 180.0° | 179.9° |
| C9 | C15 | C16 | C17 | 0.0° | 0.0° |
| C15 | C9 | C19 | C18 | 0.3° | 0.6° |
| C9 | C15 | O3 | C22 | 134.1° | 180.0° |
| C15 | C9 | N3 | H4 | 117.3° | 6.0° |
| C9 | C15 | C16 | H9 | 180.0° | 179.9° |
| C15 | C9 | C19 | H12 | 179.7° | 179.7° |
| C19 | C9 | C15 | O3 | 179.8° | 179.8° |
| C19 | C9 | C15 | C16 | 0.2° | 0.3° |
| C9 | C19 | C18 | C17 | 0.2° | 0.6° |
| C9 | C19 | C18 | H12 | 180.0° | 179.7° |
| C19 | C9 | N3 | H4 | 62.2° | 174.4° |
| C9 | C19 | C18 | H11 | 179.8° | 179.7° |
| C10 | C11 | S1 | C13 | 179.9° | 180.0° |
| C10 | C11 | S1 | C12 | 0.0° | 0.1° |
| C10 | C11 | C13 | O1 | 158.6° | 0.1° |
| C10 | C11 | C13 | N4 | 21.0° | 180.0° |
| S1 | C11 | C13 | O1 | 21.5° | 179.9° |
| S1 | C11 | C13 | N4 | 158.8° | 0.0° |
| S1 | C11 | C10 | H5 | 179.9° | 180.0° |
| C11 | S1 | C12 | H6 | 179.8° | 179.7° |
| C13 | C11 | S1 | C12 | 179.9° | 179.9° |
| C11 | C13 | O1 | N4 | 179.7° | 179.9° |
| C11 | C13 | N4 | C14 | 179.9° | 180.0° |
| C13 | C11 | C10 | H5 | 0.3° | 0.0° |
| C11 | C13 | N4 | H7 | 0.0° | 0.1° |
| O1 | C13 | N4 | C14 | 0.3° | 0.1° |
| O1 | C13 | N4 | H7 | 179.7° | 180.0° |
| C13 | N4 | C14 | H7 | 180.0° | 179.9° |
| C13 | N4 | C14 | C20 | 68.0° | 155.0° |
| C13 | N4 | C14 | C21 | 179.7° | 108.8° |
| C13 | N4 | C14 | H8 | 55.8° | 23.2° |
| N4 | C14 | C20 | C21 | 117.6° | 114.3° |
| N4 | C14 | C20 | H8 | 122.2° | 131.5° |
| N4 | C14 | C21 | H8 | 122.3° | 131.5° |
| N4 | C14 | C20 | O2 | 105.7° | 136.8° |
| N4 | C14 | C21 | O2 | 105.6° | 136.8° |
| N4 | C14 | C20 | H13 | 138.4° | 109.0° |
| N4 | C14 | C20 | H14 | 10.1° | 22.7° |
| N4 | C14 | C21 | H16 | 10.3° | 22.7° |
| N4 | C14 | C21 | H15 | 138.5° | 108.9° |
| C20 | C14 | C21 | H8 | 120.3° | 114.2° |
| C14 | C20 | O2 | H13 | 115.8° | 114.2° |
| C14 | C20 | O2 | H14 | 115.9° | 114.2° |
| C20 | C14 | C21 | O2 | 11.9° | 22.6° |
| C14 | C20 | H13 | H14 | 131.0° | 132.1° |
| C20 | C14 | C21 | H16 | 127.7° | 91.6° |
| C20 | C14 | C21 | H15 | 104.0° | 136.9° |
| C20 | C14 | N4 | H7 | 111.9° | 25.1° |
| C14 | C21 | O2 | H16 | 115.8° | 114.1° |
| C14 | C21 | O2 | H15 | 115.9° | 114.2° |
| C21 | C14 | C20 | H13 | 104.0° | 136.7° |
| C21 | C14 | C20 | H14 | 127.7° | 91.6° |
| C14 | C21 | H16 | H15 | 130.9° | 131.9° |
| C21 | C14 | N4 | H7 | 0.3° | 71.1° |
| O3 | C15 | C16 | C17 | 180.0° | 180.0° |
| O3 | C15 | C16 | H9 | 0.0° | 0.0° |
| C15 | O3 | C22 | H17 | 180.0° | 60.0° |
| C15 | O3 | C22 | H18 | 60.0° | 180.0° |
| C15 | O3 | C22 | H19 | 60.0° | 60.0° |
| C15 | C16 | C17 | H9 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.1° | 0.0° |
| C16 | C15 | O3 | C22 | 45.9° | 0.0° |
| C15 | C16 | C17 | H10 | 179.9° | 180.0° |
| C16 | C17 | C18 | H10 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.0° | 0.3° |
| C16 | C17 | C18 | H11 | 180.0° | 180.0° |
| C17 | C18 | C19 | H11 | 180.0° | 179.7° |
| C18 | C17 | C16 | H9 | 179.9° | 179.9° |
| C17 | C18 | C19 | H12 | 179.9° | 179.8° |
| C19 | C18 | C17 | H10 | 180.0° | 179.7° |
| O2 | C20 | C14 | H8 | 132.1° | 91.7° |
| O2 | C20 | H13 | H14 | 131.0° | 132.1° |
| C20 | O2 | C21 | H16 | 125.7° | 89.9° |
| C20 | O2 | C21 | H15 | 106.0° | 138.4° |
| O2 | C21 | C14 | H8 | 132.1° | 91.7° |
| C21 | O2 | C20 | H13 | 105.9° | 138.3° |
| C21 | O2 | C20 | H14 | 125.8° | 90.0° |
| O2 | C21 | H16 | H15 | 130.9° | 132.2° |
| O3 | C22 | H17 | H18 | 120.0° | 120.0° |
| O3 | C22 | H17 | H19 | 120.0° | 120.0° |
| O3 | C22 | H18 | H19 | 120.0° | 120.0° |
| H8 | C14 | C20 | H13 | 16.2° | 22.5° |
| H8 | C14 | C20 | H14 | 112.1° | 154.2° |
| H8 | C14 | C21 | H16 | 112.0° | 154.2° |
| H8 | C14 | C21 | H15 | 16.2° | 22.7° |
| H8 | C14 | N4 | H7 | 124.2° | 157.0° |
| H9 | C16 | C17 | H10 | 0.1° | 0.0° |
| H10 | C17 | C18 | H11 | 0.0° | 0.0° |
| H11 | C18 | C19 | H12 | 0.2° | 0.1° |
| H17 | C22 | H18 | H19 | 120.0° | 120.0° |
