A1CX2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C4 | C2 | sing | 1.54Å | 1.54Å | |
| C4 | O1 | sing | 1.46Å | 1.42Å | |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C2 | N1 | sing | 1.47Å | 1.45Å | |
| O1 | C5 | sing | 1.34Å | 1.33Å | |
| N1 | C5 | sing | 1.34Å | 1.36Å | |
| N1 | N2 | sing | 1.40Å | 1.38Å | |
| C5 | O2 | doub | 1.21Å | 1.23Å | |
| N2 | C6 | sing | 1.38Å | 1.39Å | |
| C11 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.41Å | Aromatic |
| C6 | N3 | doub | 1.33Å | 1.36Å | Aromatic |
| C6 | C9 | sing | 1.40Å | 1.41Å | Aromatic |
| N3 | C7 | sing | 1.32Å | 1.33Å | Aromatic |
| C10 | C9 | sing | 1.47Å | 1.44Å | Aromatic |
| C10 | C17 | doub | 1.40Å | 1.43Å | Aromatic |
| C9 | C8 | doub | 1.40Å | 1.41Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
| C17 | C14 | sing | 1.40Å | 1.41Å | Aromatic |
| C17 | N6 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | N4 | doub | 1.32Å | 1.33Å | Aromatic |
| C14 | N5 | sing | 1.40Å | 1.42Å | |
| C8 | N4 | sing | 1.33Å | 1.35Å | Aromatic |
| C8 | N6 | sing | 1.37Å | 1.39Å | Aromatic |
| O3 | C15 | doub | 1.21Å | 1.23Å | |
| N5 | C15 | sing | 1.35Å | 1.35Å | |
| C15 | C16 | sing | 1.51Å | 1.53Å | |
| F1 | C16 | sing | 1.40Å | 1.33Å | |
| C16 | F2 | sing | 1.40Å | 1.33Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| N5 | H14 | sing | 0.97Å | 1.00Å | |
| N6 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | C4 | 111.2° | 110.6° |
| C3 | C2 | C1 | 111.5° | 110.6° |
| C3 | C2 | N1 | 109.3° | 110.6° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C2 | C3 | H4 | 109.5° | 109.5° |
| C2 | C3 | H5 | 109.5° | 109.5° |
| C2 | C4 | O1 | 104.4° | 104.0° |
| C4 | C2 | C1 | 111.1° | 110.5° |
| C4 | C2 | N1 | 100.3° | 103.9° |
| C2 | C4 | H8 | 110.7° | 110.5° |
| C2 | C4 | H7 | 110.7° | 110.5° |
| C4 | O1 | C5 | 114.5° | 109.4° |
| O1 | C4 | H8 | 110.7° | 110.6° |
| O1 | C4 | H7 | 110.7° | 110.5° |
| C1 | C2 | N1 | 112.9° | 110.5° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | N1 | C5 | 115.0° | 108.9° |
| C2 | N1 | N2 | 124.2° | 125.6° |
| O1 | C5 | N1 | 105.8° | 113.8° |
| O1 | C5 | O2 | 126.7° | 123.1° |
| C5 | N1 | N2 | 120.8° | 125.5° |
| N1 | C5 | O2 | 127.5° | 123.1° |
| N1 | N2 | C6 | 122.4° | 120.0° |
| N1 | N2 | H9 | 106.2° | 120.0° |
| N2 | C6 | N3 | 119.7° | 120.8° |
| N2 | C6 | C9 | 120.0° | 120.8° |
| C6 | N2 | H9 | 106.2° | 120.0° |
| C12 | C11 | C10 | 120.8° | 120.0° |
| C11 | C12 | C13 | 120.3° | 120.3° |
| C11 | C12 | H12 | 119.9° | 119.9° |
| C12 | C11 | H11 | 119.6° | 120.0° |
| C11 | C10 | C9 | 134.6° | 133.7° |
| C11 | C10 | C17 | 118.5° | 120.1° |
| C10 | C11 | H11 | 119.6° | 120.0° |
| C12 | C13 | C14 | 120.4° | 120.5° |
| C13 | C12 | H12 | 119.8° | 119.8° |
| C12 | C13 | H13 | 119.8° | 119.8° |
| N3 | C6 | C9 | 120.3° | 118.4° |
| C6 | N3 | C7 | 117.6° | 120.9° |
| C6 | C9 | C10 | 137.6° | 134.5° |
| C6 | C9 | C8 | 115.9° | 118.8° |
| N3 | C7 | N4 | 127.9° | 122.6° |
| N3 | C7 | H10 | 116.1° | 118.7° |
| C9 | C10 | C17 | 106.9° | 106.2° |
| C10 | C9 | C8 | 106.5° | 106.7° |
| C10 | C17 | C14 | 121.0° | 119.2° |
| C10 | C17 | N6 | 108.6° | 108.3° |
| C9 | C8 | N4 | 123.8° | 118.4° |
| C9 | C8 | N6 | 110.0° | 108.4° |
| C13 | C14 | C17 | 119.0° | 120.0° |
| C13 | C14 | N5 | 123.4° | 120.0° |
| C14 | C13 | H13 | 119.8° | 119.8° |
| C14 | C17 | N6 | 130.4° | 132.4° |
| C17 | C14 | N5 | 117.5° | 120.0° |
| C17 | N6 | C8 | 108.0° | 110.4° |
| C17 | N6 | H16 | 126.0° | 124.8° |
| C7 | N4 | C8 | 114.6° | 120.9° |
| N4 | C7 | H10 | 116.1° | 118.7° |
| C14 | N5 | C15 | 122.4° | 120.0° |
| C14 | N5 | H14 | 118.8° | 120.0° |
| N4 | C8 | N6 | 126.2° | 133.2° |
| C8 | N6 | H16 | 126.0° | 124.8° |
| O3 | C15 | N5 | 121.6° | 120.0° |
| O3 | C15 | C16 | 118.2° | 120.0° |
| N5 | C15 | C16 | 120.3° | 120.0° |
| C15 | N5 | H14 | 118.8° | 120.0° |
| C15 | C16 | F1 | 109.3° | 109.4° |
| C15 | C16 | F2 | 111.0° | 109.5° |
| C15 | C16 | H15 | 107.3° | 109.4° |
| F1 | C16 | F2 | 109.3° | 109.5° |
| F1 | C16 | H15 | 109.9° | 109.4° |
| F2 | C16 | H15 | 110.0° | 109.5° |
| H6 | C3 | H4 | 109.5° | 109.4° |
| H6 | C3 | H5 | 109.5° | 109.5° |
| H4 | C3 | H5 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H3 | C1 | H2 | 109.4° | 109.5° |
| H8 | C4 | H7 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | C4 | C1 | 124.9° | 122.8° |
| C3 | C2 | C4 | N1 | 115.5° | 118.7° |
| C3 | C2 | C4 | O1 | 112.9° | 118.6° |
| C3 | C2 | C1 | N1 | 123.6° | 122.8° |
| C3 | C2 | N1 | C5 | 113.9° | 118.5° |
| C3 | C2 | N1 | N2 | 64.3° | 61.4° |
| C2 | C3 | H6 | H4 | 120.0° | 120.0° |
| C2 | C3 | H6 | H5 | 120.0° | 120.0° |
| C2 | C3 | H4 | H5 | 120.0° | 120.0° |
| C3 | C2 | C1 | H1 | 180.0° | 60.7° |
| C3 | C2 | C1 | H3 | 60.0° | 179.3° |
| C3 | C2 | C1 | H2 | 60.0° | 59.2° |
| C3 | C2 | C4 | H8 | 6.3° | 0.1° |
| C3 | C2 | C4 | H7 | 127.9° | 122.8° |
| C2 | C4 | O1 | H8 | 119.2° | 118.7° |
| C2 | C4 | O1 | H7 | 119.2° | 118.6° |
| C4 | C2 | C1 | N1 | 111.8° | 114.4° |
| C2 | C4 | O1 | C5 | 1.6° | 0.0° |
| C4 | C2 | N1 | C5 | 3.1° | 0.1° |
| C4 | C2 | N1 | N2 | 178.8° | 180.0° |
| C4 | C2 | C3 | H6 | 180.0° | 63.5° |
| C4 | C2 | C3 | H4 | 60.0° | 56.5° |
| C4 | C2 | C3 | H5 | 60.0° | 176.6° |
| C4 | C2 | C1 | H1 | 55.3° | 176.5° |
| C4 | C2 | C1 | H3 | 64.7° | 56.6° |
| C4 | C2 | C1 | H2 | 175.3° | 63.5° |
| C2 | C4 | H8 | H7 | 122.4° | 122.6° |
| O1 | C4 | C2 | C1 | 122.2° | 118.7° |
| O1 | C4 | C2 | N1 | 2.6° | 0.1° |
| C4 | O1 | C5 | N1 | 0.2° | 0.1° |
| C4 | O1 | C5 | O2 | 179.3° | 179.9° |
| O1 | C4 | H8 | H7 | 122.3° | 122.7° |
| C1 | C2 | N1 | C5 | 121.3° | 118.7° |
| C1 | C2 | N1 | N2 | 60.5° | 61.4° |
| C1 | C2 | C3 | H6 | 55.4° | 59.3° |
| C1 | C2 | C3 | H4 | 64.6° | 179.2° |
| C1 | C2 | C3 | H5 | 175.4° | 60.7° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H3 | H2 | 120.0° | 120.1° |
| C1 | C2 | C4 | H8 | 118.6° | 122.6° |
| C1 | C2 | C4 | H7 | 3.1° | 0.0° |
| C2 | N1 | C5 | O1 | 2.2° | 0.1° |
| C2 | N1 | C5 | N2 | 178.2° | 179.9° |
| C2 | N1 | C5 | O2 | 177.3° | 180.0° |
| C2 | N1 | N2 | C6 | 107.5° | 104.9° |
| C2 | N1 | N2 | H9 | 14.3° | 74.7° |
| N1 | C2 | C3 | H6 | 70.2° | 177.9° |
| N1 | C2 | C3 | H4 | 169.8° | 58.0° |
| N1 | C2 | C3 | H5 | 49.8° | 62.1° |
| N1 | C2 | C1 | H1 | 56.5° | 62.1° |
| N1 | C2 | C1 | H3 | 176.5° | 57.9° |
| N1 | C2 | C1 | H2 | 63.6° | 178.0° |
| N1 | C2 | C4 | H8 | 121.8° | 118.8° |
| N1 | C2 | C4 | H7 | 116.6° | 118.6° |
| O1 | C5 | N1 | O2 | 179.5° | 179.8° |
| O1 | C5 | N1 | N2 | 179.5° | 180.0° |
| C5 | O1 | C4 | H8 | 120.8° | 118.7° |
| C5 | O1 | C4 | H7 | 117.6° | 118.6° |
| C5 | N1 | N2 | C6 | 74.4° | 75.0° |
| C5 | N1 | N2 | H9 | 163.8° | 105.4° |
| N2 | N1 | C5 | O2 | 1.0° | 0.1° |
| N1 | N2 | C6 | H9 | 121.8° | 179.6° |
| N1 | N2 | C6 | N3 | 12.2° | 0.3° |
| N1 | N2 | C6 | C9 | 167.9° | 179.5° |
| N2 | C6 | N3 | C9 | 180.0° | 179.8° |
| N2 | C6 | N3 | C7 | 179.0° | 180.0° |
| N2 | C6 | C9 | C10 | 1.0° | 0.1° |
| N2 | C6 | C9 | C8 | 179.4° | 180.0° |
| C12 | C11 | C10 | H11 | 180.0° | 179.9° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 179.6° | 180.0° |
| C12 | C11 | C10 | C17 | 0.1° | 0.0° |
| C11 | C12 | C13 | C14 | 0.3° | 0.0° |
| C11 | C12 | C13 | H13 | 179.7° | 179.9° |
| C10 | C11 | C12 | C13 | 0.1° | 0.0° |
| C11 | C10 | C9 | C6 | 0.6° | 0.0° |
| C11 | C10 | C9 | C17 | 179.6° | 180.0° |
| C11 | C10 | C9 | C8 | 179.8° | 180.0° |
| C11 | C10 | C17 | C14 | 0.7° | 0.0° |
| C11 | C10 | C17 | N6 | 179.8° | 180.0° |
| C10 | C11 | C12 | H12 | 179.8° | 180.0° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C17 | 0.9° | 0.0° |
| C12 | C13 | C14 | N5 | 178.3° | 180.0° |
| C13 | C12 | C11 | H11 | 179.9° | 179.9° |
| N3 | C6 | C9 | C10 | 179.0° | 179.7° |
| N3 | C6 | C9 | C8 | 0.6° | 0.2° |
| C6 | N3 | C7 | N4 | 0.6° | 0.0° |
| N3 | C6 | N2 | H9 | 109.6° | 180.0° |
| C6 | N3 | C7 | H10 | 179.4° | 179.8° |
| C9 | C6 | N3 | C7 | 1.0° | 0.2° |
| C6 | C9 | C10 | C8 | 179.6° | 180.0° |
| C6 | C9 | C10 | C17 | 179.9° | 180.0° |
| C6 | C9 | C8 | N4 | 0.2° | 0.0° |
| C6 | C9 | C8 | N6 | 179.6° | 180.0° |
| C9 | C6 | N2 | H9 | 70.3° | 0.2° |
| N3 | C7 | N4 | H10 | 180.0° | 179.8° |
| N3 | C7 | N4 | C8 | 0.1° | 0.2° |
| C9 | C10 | C17 | C14 | 179.6° | 180.0° |
| C9 | C10 | C17 | N6 | 0.5° | 0.0° |
| C10 | C9 | C8 | N4 | 179.9° | 180.0° |
| C10 | C9 | C8 | N6 | 0.1° | 0.0° |
| C9 | C10 | C11 | H11 | 0.4° | 0.1° |
| C17 | C10 | C9 | C8 | 0.3° | 0.0° |
| C10 | C17 | C14 | C13 | 1.2° | 0.0° |
| C10 | C17 | C14 | N6 | 178.9° | 180.0° |
| C10 | C17 | C14 | N5 | 178.7° | 180.0° |
| C10 | C17 | N6 | C8 | 0.6° | 0.0° |
| C17 | C10 | C11 | H11 | 179.9° | 180.0° |
| C10 | C17 | N6 | H16 | 179.4° | 180.0° |
| C9 | C8 | N6 | C17 | 0.4° | 0.0° |
| C9 | C8 | N4 | C7 | 0.5° | 0.2° |
| C9 | C8 | N4 | N6 | 179.8° | 179.9° |
| C9 | C8 | N6 | H16 | 179.6° | 180.0° |
| C13 | C14 | C17 | N5 | 177.6° | 180.0° |
| C13 | C14 | C17 | N6 | 180.0° | 180.0° |
| C13 | C14 | N5 | C15 | 115.0° | 24.9° |
| C14 | C13 | C12 | H12 | 179.7° | 180.0° |
| C13 | C14 | N5 | H14 | 65.0° | 155.1° |
| C14 | C17 | N6 | C8 | 179.6° | 180.0° |
| C17 | C14 | N5 | C15 | 62.4° | 155.1° |
| C17 | C14 | C13 | H13 | 179.1° | 179.9° |
| C17 | C14 | N5 | H14 | 117.6° | 24.9° |
| C14 | C17 | N6 | H16 | 0.4° | 0.0° |
| N6 | C17 | C14 | N5 | 2.4° | 0.0° |
| C17 | N6 | C8 | N4 | 179.8° | 180.0° |
| C17 | N6 | C8 | H16 | 180.0° | 180.0° |
| C7 | N4 | C8 | N6 | 179.3° | 179.8° |
| C14 | N5 | C15 | O3 | 1.2° | 5.5° |
| C14 | N5 | C15 | H14 | 180.0° | 180.0° |
| C14 | N5 | C15 | C16 | 179.2° | 174.5° |
| N5 | C14 | C13 | H13 | 1.7° | 0.1° |
| C8 | N4 | C7 | H10 | 179.9° | 180.0° |
| N4 | C8 | N6 | H16 | 0.2° | 0.1° |
| O3 | C15 | N5 | C16 | 179.5° | 179.9° |
| O3 | C15 | C16 | F1 | 36.6° | 4.9° |
| O3 | C15 | C16 | F2 | 157.3° | 125.0° |
| O3 | C15 | C16 | H15 | 82.6° | 115.0° |
| O3 | C15 | N5 | H14 | 178.8° | 174.5° |
| N5 | C15 | C16 | F1 | 143.8° | 175.0° |
| N5 | C15 | C16 | F2 | 23.2° | 55.0° |
| N5 | C15 | C16 | H15 | 97.0° | 65.1° |
| C15 | C16 | F1 | F2 | 121.7° | 120.0° |
| C15 | C16 | F1 | H15 | 117.5° | 119.9° |
| C15 | C16 | F2 | H15 | 118.5° | 120.0° |
| C16 | C15 | N5 | H14 | 0.8° | 5.5° |
| F1 | C16 | F2 | H15 | 120.8° | 120.0° |
| H6 | C3 | H4 | H5 | 120.0° | 120.0° |
| H12 | C12 | C11 | H11 | 0.1° | 0.1° |
| H12 | C12 | C13 | H13 | 0.3° | 0.1° |
| H1 | C1 | H3 | H2 | 120.0° | 119.9° |
