A1CS9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N4 | C8 | sing | 1.38Å | 1.34Å | |
| N3 | C8 | doub | 1.33Å | 1.34Å | Aromatic |
| N3 | C7 | sing | 1.33Å | 1.34Å | Aromatic |
| C8 | C5 | sing | 1.41Å | 1.43Å | Aromatic |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| N2 | C7 | sing | 1.38Å | 1.35Å | |
| F1 | C14 | sing | 1.35Å | 1.38Å | |
| C7 | N1 | doub | 1.33Å | 1.34Å | Aromatic |
| O1 | C15 | sing | 1.36Å | 1.35Å | |
| C5 | C4 | sing | 1.43Å | 1.43Å | |
| C5 | C6 | doub | 1.40Å | 1.36Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | C3 | trip | 1.17Å | 1.19Å | |
| C3 | C2 | sing | 1.47Å | 1.48Å | |
| C15 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C9 | sing | 1.51Å | 1.52Å | |
| N1 | C6 | sing | 1.32Å | 1.33Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.42Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
| C16 | F2 | sing | 1.35Å | 1.38Å | |
| C16 | C17 | doub | 1.38Å | 1.37Å | Aromatic |
| C12 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.48Å | 1.50Å | |
| C9 | C20 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C20 | O2 | sing | 1.36Å | 1.38Å | |
| C20 | C19 | doub | 1.39Å | 1.37Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.36Å | Aromatic |
| O2 | C21 | sing | 1.44Å | 1.43Å | |
| C19 | O3 | sing | 1.37Å | 1.38Å | |
| C21 | O3 | sing | 1.44Å | 1.43Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| N2 | H6 | sing | 0.97Å | 1.00Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| N4 | H8 | sing | 0.97Å | 1.00Å | |
| N4 | H9 | sing | 0.97Å | 1.00Å | |
| O1 | H12 | sing | 0.97Å | 0.95Å | |
| C17 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C21 | H15 | sing | 1.09Å | 1.10Å | |
| C21 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N4 | C8 | N3 | 116.2° | 120.5° |
| N4 | C8 | C5 | 123.1° | 120.6° |
| C8 | N4 | H8 | 109.5° | 120.0° |
| C8 | N4 | H9 | 109.5° | 120.0° |
| C8 | N3 | C7 | 118.5° | 120.8° |
| N3 | C8 | C5 | 120.6° | 118.9° |
| N3 | C7 | N2 | 118.4° | 119.0° |
| N3 | C7 | N1 | 123.8° | 121.9° |
| C8 | C5 | C4 | 122.8° | 120.9° |
| C8 | C5 | C6 | 115.2° | 118.2° |
| C1 | C2 | C3 | 108.9° | 109.5° |
| C1 | C2 | C9 | 111.8° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.4° | 109.5° |
| C1 | C2 | H4 | 107.6° | 109.5° |
| N2 | C7 | N1 | 117.6° | 119.1° |
| C7 | N2 | H6 | 109.5° | 120.0° |
| C7 | N2 | H7 | 109.5° | 120.0° |
| F1 | C14 | C15 | 119.0° | 120.0° |
| F1 | C14 | C13 | 118.1° | 120.0° |
| C7 | N1 | C6 | 117.1° | 121.1° |
| O1 | C15 | C14 | 122.6° | 119.9° |
| O1 | C15 | C16 | 120.5° | 120.0° |
| C15 | O1 | H12 | 109.5° | 114.0° |
| C4 | C5 | C6 | 122.0° | 120.9° |
| C5 | C4 | C3 | 174.8° | 180.0° |
| C5 | C6 | N1 | 124.5° | 119.1° |
| C5 | C6 | H5 | 117.8° | 120.4° |
| C15 | C14 | C13 | 122.8° | 120.0° |
| C14 | C15 | C16 | 116.8° | 120.1° |
| C14 | C13 | C12 | 120.4° | 120.0° |
| C14 | C13 | H11 | 119.8° | 120.0° |
| C4 | C3 | C2 | 175.7° | 179.9° |
| C3 | C2 | C9 | 112.1° | 109.5° |
| C3 | C2 | H4 | 108.4° | 109.4° |
| C15 | C16 | F2 | 120.4° | 119.9° |
| C15 | C16 | C17 | 121.4° | 120.1° |
| C13 | C12 | C17 | 116.6° | 119.9° |
| C13 | C12 | C11 | 121.4° | 120.0° |
| C12 | C13 | H11 | 119.8° | 120.0° |
| C2 | C9 | C10 | 121.7° | 119.9° |
| C2 | C9 | C20 | 124.4° | 119.9° |
| C9 | C2 | H4 | 107.9° | 109.5° |
| N1 | C6 | H5 | 117.8° | 120.5° |
| C9 | C10 | C11 | 123.5° | 120.0° |
| C10 | C9 | C20 | 113.9° | 120.2° |
| C9 | C10 | H10 | 118.3° | 120.0° |
| C10 | C11 | C12 | 120.6° | 120.1° |
| C10 | C11 | C18 | 119.1° | 119.9° |
| C11 | C10 | H10 | 118.2° | 120.0° |
| F2 | C16 | C17 | 118.2° | 120.0° |
| C16 | C17 | C12 | 122.0° | 120.0° |
| C16 | C17 | H13 | 119.0° | 120.0° |
| C17 | C12 | C11 | 121.9° | 120.1° |
| C12 | C17 | H13 | 119.0° | 120.0° |
| C12 | C11 | C18 | 120.3° | 120.0° |
| C9 | C20 | O2 | 125.2° | 131.4° |
| C9 | C20 | C19 | 123.0° | 120.0° |
| C11 | C18 | C19 | 116.9° | 119.9° |
| C11 | C18 | H14 | 121.6° | 120.1° |
| O2 | C20 | C19 | 111.8° | 108.6° |
| C20 | O2 | C21 | 103.5° | 105.5° |
| C20 | C19 | C18 | 123.5° | 120.0° |
| C20 | C19 | O3 | 108.6° | 108.6° |
| C18 | C19 | O3 | 127.4° | 131.4° |
| C19 | C18 | H14 | 121.5° | 120.0° |
| O2 | C21 | O3 | 109.4° | 103.8° |
| O2 | C21 | H15 | 109.5° | 110.5° |
| O2 | C21 | H16 | 109.5° | 110.6° |
| C19 | O3 | C21 | 104.9° | 105.5° |
| O3 | C21 | H15 | 109.5° | 110.6° |
| O3 | C21 | H16 | 109.5° | 110.6° |
| H6 | N2 | H7 | 109.4° | 120.0° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H1 | 109.5° | 109.5° |
| H3 | C1 | H1 | 109.5° | 109.5° |
| H8 | N4 | H9 | 109.5° | 120.0° |
| H15 | C21 | H16 | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N4 | C8 | N3 | C5 | 176.3° | 179.9° |
| N4 | C8 | N3 | C7 | 176.3° | 179.9° |
| N4 | C8 | C5 | C4 | 2.3° | 0.1° |
| N4 | C8 | C5 | C6 | 179.7° | 179.7° |
| C8 | N4 | H8 | H9 | 120.0° | 180.0° |
| C8 | N3 | C7 | N2 | 179.8° | 180.0° |
| C8 | N3 | C7 | N1 | 5.2° | 0.2° |
| N3 | C8 | C5 | C4 | 178.3° | 180.0° |
| N3 | C8 | C5 | C6 | 3.7° | 0.2° |
| N3 | C8 | N4 | H8 | 0.0° | 179.9° |
| N3 | C8 | N4 | H9 | 120.0° | 0.1° |
| C7 | N3 | C8 | C5 | 0.0° | 0.0° |
| N3 | C7 | N2 | N1 | 175.3° | 179.8° |
| N3 | C7 | N1 | C6 | 6.1° | 0.3° |
| N3 | C7 | N2 | H6 | 0.0° | 179.8° |
| N3 | C7 | N2 | H7 | 120.0° | 0.2° |
| C8 | C5 | C4 | C6 | 177.9° | 179.8° |
| C8 | C5 | C4 | C3 | 52.8° | 75.4° |
| C8 | C5 | C6 | N1 | 2.8° | 0.1° |
| C8 | C5 | C6 | H5 | 177.2° | 179.8° |
| C5 | C8 | N4 | H8 | 176.1° | 0.0° |
| C5 | C8 | N4 | H9 | 63.8° | 180.0° |
| C1 | C2 | C3 | C4 | 99.0° | 31.6° |
| C1 | C2 | C3 | C9 | 124.2° | 120.0° |
| C1 | C2 | C3 | H4 | 116.8° | 120.0° |
| C1 | C2 | C9 | H4 | 118.2° | 120.0° |
| C1 | C2 | C9 | C10 | 56.4° | 60.0° |
| C1 | C2 | C9 | C20 | 123.4° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H1 | 120.0° | 119.9° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| N2 | C7 | N1 | C6 | 178.8° | 180.0° |
| C7 | N2 | H6 | H7 | 120.0° | 180.0° |
| F1 | C14 | C15 | O1 | 3.6° | 0.3° |
| F1 | C14 | C15 | C13 | 177.3° | 179.7° |
| F1 | C14 | C15 | C16 | 177.4° | 179.7° |
| F1 | C14 | C13 | C12 | 177.6° | 179.7° |
| F1 | C14 | C13 | H11 | 2.4° | 0.3° |
| C7 | N1 | C6 | C5 | 1.8° | 0.1° |
| C7 | N1 | C6 | H5 | 178.2° | 180.0° |
| N1 | C7 | N2 | H6 | 175.4° | 0.0° |
| N1 | C7 | N2 | H7 | 64.7° | 180.0° |
| O1 | C15 | C14 | C16 | 179.0° | 179.9° |
| O1 | C15 | C14 | C13 | 179.1° | 180.0° |
| O1 | C15 | C16 | F2 | 2.3° | 0.0° |
| O1 | C15 | C16 | C17 | 178.8° | 180.0° |
| C5 | C4 | C3 | C2 | 124.2° | 163.6° |
| C4 | C5 | C6 | N1 | 179.2° | 179.9° |
| C4 | C5 | C6 | H5 | 0.8° | 0.0° |
| C6 | C5 | C4 | C3 | 129.3° | 104.8° |
| C5 | C6 | N1 | H5 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 0.3° | 0.0° |
| C14 | C15 | C16 | F2 | 176.7° | 180.0° |
| C14 | C15 | C16 | C17 | 0.3° | 0.0° |
| C15 | C14 | C13 | H11 | 179.6° | 180.0° |
| C14 | C15 | O1 | H12 | 180.0° | 90.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C14 | C13 | C12 | H11 | 180.0° | 180.0° |
| C14 | C13 | C12 | C17 | 0.2° | 0.0° |
| C14 | C13 | C12 | C11 | 177.6° | 180.0° |
| C4 | C3 | C2 | C9 | 136.8° | 88.4° |
| C4 | C3 | C2 | H4 | 17.8° | 151.6° |
| C3 | C2 | C9 | H4 | 119.2° | 119.9° |
| C3 | C2 | C9 | C10 | 66.2° | 60.0° |
| C3 | C2 | C9 | C20 | 114.0° | 119.9° |
| C3 | C2 | C1 | H2 | 180.0° | 179.9° |
| C3 | C2 | C1 | H3 | 60.0° | 60.0° |
| C3 | C2 | C1 | H1 | 60.0° | 60.0° |
| C15 | C16 | F2 | C17 | 176.6° | 180.0° |
| C15 | C16 | C17 | C12 | 0.4° | 0.0° |
| C16 | C15 | O1 | H12 | 1.0° | 90.0° |
| C15 | C16 | C17 | H13 | 179.6° | 180.0° |
| C13 | C12 | C11 | C10 | 32.1° | 0.3° |
| C13 | C12 | C17 | C16 | 0.2° | 0.0° |
| C13 | C12 | C17 | C11 | 177.7° | 180.0° |
| C13 | C12 | C11 | C18 | 148.9° | 179.9° |
| C13 | C12 | C17 | H13 | 179.8° | 180.0° |
| C2 | C9 | C10 | C20 | 179.9° | 179.9° |
| C2 | C9 | C10 | C11 | 179.1° | 180.0° |
| C2 | C9 | C20 | O2 | 0.7° | 0.0° |
| C2 | C9 | C20 | C19 | 178.0° | 180.0° |
| C2 | C9 | C10 | H10 | 0.9° | 0.1° |
| C9 | C2 | C1 | H2 | 55.6° | 60.1° |
| C9 | C2 | C1 | H3 | 64.4° | 60.0° |
| C9 | C2 | C1 | H1 | 175.6° | 180.0° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 179.4° | 179.7° |
| C9 | C10 | C11 | C18 | 1.7° | 0.0° |
| C10 | C9 | C20 | O2 | 179.4° | 179.9° |
| C10 | C9 | C20 | C19 | 2.1° | 0.0° |
| C10 | C9 | C2 | H4 | 174.6° | 179.9° |
| C10 | C11 | C12 | C17 | 145.5° | 179.8° |
| C10 | C11 | C12 | C18 | 178.9° | 179.7° |
| C11 | C10 | C9 | C20 | 1.1° | 0.0° |
| C10 | C11 | C18 | C19 | 3.3° | 0.0° |
| C10 | C11 | C18 | H14 | 176.7° | 180.0° |
| F2 | C16 | C17 | C12 | 177.0° | 180.0° |
| F2 | C16 | C17 | H13 | 3.0° | 0.0° |
| C16 | C17 | C12 | H13 | 180.0° | 180.0° |
| C16 | C17 | C12 | C11 | 178.0° | 180.0° |
| C17 | C12 | C11 | C18 | 33.4° | 0.1° |
| C17 | C12 | C13 | H11 | 179.8° | 180.0° |
| C12 | C11 | C18 | C19 | 177.8° | 179.7° |
| C12 | C11 | C10 | H10 | 0.6° | 0.3° |
| C11 | C12 | C13 | H11 | 2.4° | 0.0° |
| C11 | C12 | C17 | H13 | 2.0° | 0.0° |
| C12 | C11 | C18 | H14 | 2.2° | 0.3° |
| C9 | C20 | O2 | C19 | 177.5° | 180.0° |
| C9 | C20 | C19 | C18 | 4.1° | 0.0° |
| C9 | C20 | O2 | C21 | 174.5° | 162.7° |
| C9 | C20 | C19 | O3 | 176.6° | 180.0° |
| C20 | C9 | C10 | H10 | 178.9° | 180.0° |
| C20 | C9 | C2 | H4 | 5.3° | 0.0° |
| C11 | C18 | C19 | C20 | 4.5° | 0.0° |
| C11 | C18 | C19 | H14 | 180.0° | 179.9° |
| C11 | C18 | C19 | O3 | 175.5° | 180.0° |
| C18 | C11 | C10 | H10 | 178.3° | 179.9° |
| O2 | C20 | C19 | C18 | 178.3° | 180.0° |
| O2 | C20 | C19 | O3 | 5.8° | 0.1° |
| C20 | O2 | C21 | O3 | 10.6° | 27.2° |
| C20 | O2 | C21 | H15 | 130.5° | 145.8° |
| C20 | O2 | C21 | H16 | 109.4° | 91.4° |
| C20 | C19 | C18 | O3 | 171.0° | 180.0° |
| C19 | C20 | O2 | C21 | 3.0° | 17.3° |
| C20 | C19 | O3 | C21 | 12.0° | 17.3° |
| C20 | C19 | C18 | H14 | 175.5° | 180.0° |
| C18 | C19 | O3 | C21 | 175.9° | 162.7° |
| O2 | C21 | O3 | C19 | 14.1° | 27.2° |
| O2 | C21 | O3 | H15 | 120.0° | 118.6° |
| O2 | C21 | O3 | H16 | 120.0° | 118.6° |
| O2 | C21 | H15 | H16 | 120.0° | 122.8° |
| O3 | C19 | C18 | H14 | 4.5° | 0.1° |
| C19 | O3 | C21 | H15 | 134.1° | 145.8° |
| C19 | O3 | C21 | H16 | 105.9° | 91.4° |
| O3 | C21 | H15 | H16 | 120.1° | 122.9° |
| H2 | C1 | H3 | H1 | 120.0° | 120.0° |
| H2 | C1 | C2 | H4 | 62.8° | 60.0° |
| H3 | C1 | C2 | H4 | 177.3° | 180.0° |
| H1 | C1 | C2 | H4 | 57.3° | 59.9° |
