A1CXY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | C4 | sing | 1.53Å | 1.54Å | |
| C5 | C4 | sing | 1.53Å | 1.54Å | |
| C5 | O1 | sing | 1.43Å | 1.41Å | |
| C4 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | C6 | sing | 1.38Å | 1.38Å | |
| C6 | C9 | doub | 1.41Å | 1.41Å | Aromatic |
| C6 | N2 | sing | 1.33Å | 1.36Å | Aromatic |
| C10 | C9 | sing | 1.46Å | 1.43Å | Aromatic |
| C10 | C11 | doub | 1.36Å | 1.37Å | Aromatic |
| C13 | N4 | doub | 1.32Å | 1.34Å | Aromatic |
| C13 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
| N4 | C14 | sing | 1.32Å | 1.32Å | Aromatic |
| C9 | C8 | sing | 1.41Å | 1.41Å | Aromatic |
| N2 | C7 | doub | 1.32Å | 1.33Å | Aromatic |
| C11 | C12 | sing | 1.48Å | 1.44Å | |
| C11 | N6 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C15 | doub | 1.40Å | 1.41Å | Aromatic |
| C14 | N5 | doub | 1.32Å | 1.33Å | Aromatic |
| C8 | N6 | sing | 1.37Å | 1.37Å | Aromatic |
| C8 | N3 | doub | 1.33Å | 1.35Å | Aromatic |
| C7 | N3 | sing | 1.32Å | 1.33Å | Aromatic |
| C15 | N5 | sing | 1.32Å | 1.34Å | Aromatic |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| C15 | H17 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.08Å | 1.08Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| N6 | H18 | sing | 0.97Å | 1.00Å | |
| O1 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 108.7° | 109.5° |
| C1 | C2 | C4 | 111.0° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.4° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C1 | C2 | H4 | 108.7° | 109.4° |
| C3 | C2 | C4 | 111.2° | 109.5° |
| C2 | C3 | H7 | 109.5° | 109.5° |
| C2 | C3 | H5 | 109.5° | 109.5° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C3 | C2 | H4 | 108.7° | 109.5° |
| C2 | C4 | C5 | 111.4° | 109.5° |
| C2 | C4 | N1 | 110.2° | 109.5° |
| C4 | C2 | H4 | 108.6° | 109.4° |
| C2 | C4 | H8 | 108.1° | 109.5° |
| C4 | C5 | O1 | 111.4° | 109.5° |
| C5 | C4 | N1 | 109.7° | 109.5° |
| C5 | C4 | H8 | 108.1° | 109.5° |
| C4 | C5 | H10 | 109.0° | 109.4° |
| C4 | C5 | H9 | 109.0° | 109.5° |
| O1 | C5 | H10 | 109.0° | 109.5° |
| O1 | C5 | H9 | 108.9° | 109.5° |
| C5 | O1 | H11 | 109.5° | 114.0° |
| C4 | N1 | C6 | 121.2° | 120.0° |
| N1 | C4 | H8 | 109.2° | 109.4° |
| C4 | N1 | H12 | 106.5° | 120.0° |
| N1 | C6 | C9 | 120.8° | 120.8° |
| N1 | C6 | N2 | 119.7° | 120.9° |
| C6 | N1 | H12 | 106.5° | 120.0° |
| C9 | C6 | N2 | 119.5° | 118.3° |
| C6 | C9 | C10 | 137.7° | 134.9° |
| C6 | C9 | C8 | 115.0° | 118.6° |
| C6 | N2 | C7 | 118.4° | 121.1° |
| C9 | C10 | C11 | 106.6° | 106.7° |
| C10 | C9 | C8 | 107.3° | 106.5° |
| C9 | C10 | H14 | 126.7° | 126.6° |
| C10 | C11 | C12 | 127.7° | 125.2° |
| C10 | C11 | N6 | 109.4° | 109.4° |
| C11 | C10 | H14 | 126.7° | 126.7° |
| N4 | C13 | C12 | 120.7° | 119.0° |
| C13 | N4 | C14 | 117.7° | 121.0° |
| N4 | C13 | H15 | 119.7° | 120.5° |
| C13 | C12 | C11 | 121.5° | 121.0° |
| C13 | C12 | C15 | 116.8° | 118.1° |
| C12 | C13 | H15 | 119.6° | 120.5° |
| N4 | C14 | N5 | 126.8° | 122.0° |
| N4 | C14 | H16 | 116.6° | 119.0° |
| C9 | C8 | N6 | 107.6° | 107.4° |
| C9 | C8 | N3 | 126.1° | 118.5° |
| N2 | C7 | N3 | 128.6° | 122.7° |
| N2 | C7 | H13 | 115.7° | 118.6° |
| C12 | C11 | N6 | 122.6° | 125.3° |
| C11 | C12 | C15 | 121.4° | 120.9° |
| C11 | N6 | C8 | 109.0° | 110.0° |
| C11 | N6 | H18 | 125.5° | 125.0° |
| C12 | C15 | N5 | 121.8° | 118.9° |
| C12 | C15 | H17 | 119.1° | 120.5° |
| C14 | N5 | C15 | 116.1° | 121.0° |
| N5 | C14 | H16 | 116.6° | 118.9° |
| N6 | C8 | N3 | 126.4° | 134.0° |
| C8 | N6 | H18 | 125.5° | 125.1° |
| C8 | N3 | C7 | 112.4° | 120.7° |
| N3 | C7 | H13 | 115.7° | 118.6° |
| N5 | C15 | H17 | 119.1° | 120.6° |
| H7 | C3 | H5 | 109.4° | 109.4° |
| H7 | C3 | H6 | 109.5° | 109.4° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H3 | C1 | H1 | 109.5° | 109.5° |
| H2 | C1 | H1 | 109.5° | 109.5° |
| H10 | C5 | H9 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C4 | 122.5° | 120.0° |
| C1 | C2 | C3 | H4 | 118.1° | 120.0° |
| C1 | C2 | C4 | H4 | 119.4° | 120.0° |
| C1 | C2 | C4 | C5 | 60.7° | 62.6° |
| C1 | C2 | C4 | N1 | 177.2° | 177.3° |
| C1 | C2 | C3 | H7 | 180.0° | 60.0° |
| C1 | C2 | C3 | H5 | 60.0° | 179.9° |
| C1 | C2 | C3 | H6 | 60.0° | 60.0° |
| C2 | C1 | H3 | H2 | 120.0° | 120.0° |
| C2 | C1 | H3 | H1 | 120.0° | 119.9° |
| C2 | C1 | H2 | H1 | 120.0° | 120.0° |
| C1 | C2 | C4 | H8 | 58.0° | 57.4° |
| C3 | C2 | C4 | H4 | 119.5° | 120.0° |
| C3 | C2 | C4 | C5 | 178.2° | 177.3° |
| C3 | C2 | C4 | N1 | 56.1° | 57.3° |
| C2 | C3 | H7 | H5 | 120.0° | 120.0° |
| C2 | C3 | H7 | H6 | 120.0° | 120.0° |
| C2 | C3 | H5 | H6 | 120.0° | 120.0° |
| C3 | C2 | C1 | H3 | 180.0° | 66.0° |
| C3 | C2 | C1 | H2 | 60.0° | 174.0° |
| C3 | C2 | C1 | H1 | 60.0° | 54.0° |
| C3 | C2 | C4 | H8 | 63.1° | 62.6° |
| C2 | C4 | C5 | N1 | 122.3° | 120.0° |
| C2 | C4 | C5 | H8 | 118.7° | 120.0° |
| C2 | C4 | C5 | O1 | 169.6° | 55.0° |
| C2 | C4 | N1 | H8 | 118.6° | 120.0° |
| C2 | C4 | N1 | C6 | 141.6° | 155.0° |
| C4 | C2 | C3 | H7 | 57.5° | 180.0° |
| C4 | C2 | C3 | H5 | 62.5° | 60.0° |
| C4 | C2 | C3 | H6 | 177.5° | 60.0° |
| C4 | C2 | C1 | H3 | 57.5° | 54.1° |
| C4 | C2 | C1 | H2 | 177.5° | 66.0° |
| C4 | C2 | C1 | H1 | 62.5° | 174.0° |
| C2 | C4 | C5 | H10 | 49.3° | 65.1° |
| C2 | C4 | C5 | H9 | 70.1° | 175.0° |
| C2 | C4 | N1 | H12 | 19.9° | 25.1° |
| C4 | C5 | O1 | H10 | 120.3° | 120.0° |
| C4 | C5 | O1 | H9 | 120.3° | 120.0° |
| C5 | C4 | N1 | H8 | 118.3° | 120.0° |
| C5 | C4 | N1 | C6 | 95.3° | 85.0° |
| C5 | C4 | C2 | H4 | 58.7° | 57.3° |
| C4 | C5 | H10 | H9 | 119.1° | 120.0° |
| C5 | C4 | N1 | H12 | 143.0° | 95.0° |
| C4 | C5 | O1 | H11 | 180.0° | 179.9° |
| O1 | C5 | C4 | N1 | 47.2° | 65.0° |
| O1 | C5 | C4 | H8 | 71.7° | 175.0° |
| O1 | C5 | H10 | H9 | 119.1° | 120.0° |
| C4 | N1 | C6 | H12 | 121.7° | 179.9° |
| C4 | N1 | C6 | C9 | 156.8° | 180.0° |
| C4 | N1 | C6 | N2 | 22.1° | 0.0° |
| N1 | C4 | C2 | H4 | 63.3° | 62.7° |
| N1 | C4 | C5 | H10 | 73.1° | 174.9° |
| N1 | C4 | C5 | H9 | 167.5° | 55.0° |
| N1 | C6 | C9 | N2 | 178.9° | 180.0° |
| N1 | C6 | C9 | C10 | 1.5° | 0.0° |
| N1 | C6 | C9 | C8 | 178.3° | 180.0° |
| N1 | C6 | N2 | C7 | 179.6° | 180.0° |
| C6 | N1 | C4 | H8 | 23.0° | 35.0° |
| C6 | C9 | C10 | C8 | 177.0° | 180.0° |
| C6 | C9 | C10 | C11 | 178.6° | 180.0° |
| C9 | C6 | N2 | C7 | 0.7° | 0.0° |
| C6 | C9 | C8 | N6 | 178.4° | 180.0° |
| C6 | C9 | C8 | N3 | 1.6° | 0.0° |
| C6 | C9 | C10 | H14 | 1.4° | 0.0° |
| C9 | C6 | N1 | H12 | 81.6° | 0.0° |
| N2 | C6 | C9 | C10 | 177.4° | 180.0° |
| N2 | C6 | C9 | C8 | 0.5° | 0.0° |
| C6 | N2 | C7 | N3 | 1.3° | 0.0° |
| C6 | N2 | C7 | H13 | 178.7° | 180.0° |
| N2 | C6 | N1 | H12 | 99.5° | 180.0° |
| C9 | C10 | C11 | H14 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 176.4° | 180.0° |
| C9 | C10 | C11 | N6 | 1.9° | 0.0° |
| C10 | C9 | C8 | N6 | 0.7° | 0.0° |
| C10 | C9 | C8 | N3 | 179.4° | 180.0° |
| C10 | C11 | C12 | C13 | 17.9° | 0.3° |
| C11 | C10 | C9 | C8 | 1.6° | 0.0° |
| C10 | C11 | C12 | N6 | 173.8° | 180.0° |
| C10 | C11 | C12 | C15 | 155.5° | 180.0° |
| C10 | C11 | N6 | C8 | 1.5° | 0.0° |
| C10 | C11 | N6 | H18 | 178.4° | 180.0° |
| N4 | C13 | C12 | H15 | 180.0° | 179.9° |
| N4 | C13 | C12 | C11 | 175.6° | 179.7° |
| N4 | C13 | C12 | C15 | 1.9° | 0.0° |
| C13 | N4 | C14 | N5 | 0.7° | 0.3° |
| C13 | N4 | C14 | H16 | 179.3° | 179.7° |
| C12 | C13 | N4 | C14 | 0.4° | 0.0° |
| C13 | C12 | C11 | C15 | 173.4° | 179.7° |
| C13 | C12 | C11 | N6 | 168.3° | 179.7° |
| C13 | C12 | C15 | N5 | 2.5° | 0.3° |
| C13 | C12 | C15 | H17 | 177.5° | 179.7° |
| N4 | C14 | N5 | H16 | 180.0° | 179.4° |
| N4 | C14 | N5 | C15 | 0.2° | 0.6° |
| C14 | N4 | C13 | H15 | 179.6° | 179.9° |
| C9 | C8 | N6 | C11 | 0.5° | 0.0° |
| C9 | C8 | N6 | N3 | 179.9° | 180.0° |
| C9 | C8 | N3 | C7 | 1.2° | 0.0° |
| C8 | C9 | C10 | H14 | 178.4° | 180.0° |
| C9 | C8 | N6 | H18 | 179.5° | 180.0° |
| N2 | C7 | N3 | C8 | 0.3° | 0.0° |
| N2 | C7 | N3 | H13 | 180.0° | 180.0° |
| C12 | C11 | N6 | C8 | 176.3° | 180.0° |
| C11 | C12 | C15 | N5 | 176.1° | 180.0° |
| C12 | C11 | C10 | H14 | 3.6° | 0.0° |
| C11 | C12 | C13 | H15 | 4.5° | 0.3° |
| C11 | C12 | C15 | H17 | 3.9° | 0.0° |
| C12 | C11 | N6 | H18 | 3.6° | 0.0° |
| N6 | C11 | C12 | C15 | 18.3° | 0.0° |
| C11 | N6 | C8 | H18 | 180.0° | 180.0° |
| C11 | N6 | C8 | N3 | 179.4° | 180.0° |
| N6 | C11 | C10 | H14 | 178.1° | 180.0° |
| C12 | C15 | N5 | C14 | 1.5° | 0.6° |
| C12 | C15 | N5 | H17 | 180.0° | 180.0° |
| C15 | C12 | C13 | H15 | 178.1° | 180.0° |
| C14 | N5 | C15 | H17 | 178.5° | 179.4° |
| N6 | C8 | N3 | C7 | 178.9° | 180.0° |
| C8 | N3 | C7 | H13 | 179.7° | 180.0° |
| N3 | C8 | N6 | H18 | 0.6° | 0.0° |
| C15 | N5 | C14 | H16 | 179.8° | 180.0° |
| H7 | C3 | H5 | H6 | 120.0° | 119.9° |
| H7 | C3 | C2 | H4 | 62.0° | 60.0° |
| H5 | C3 | C2 | H4 | 178.0° | 60.0° |
| H6 | C3 | C2 | H4 | 58.1° | 180.0° |
| H3 | C1 | H2 | H1 | 120.0° | 120.0° |
| H3 | C1 | C2 | H4 | 61.9° | 174.0° |
| H2 | C1 | C2 | H4 | 58.1° | 54.0° |
| H1 | C1 | C2 | H4 | 178.1° | 66.0° |
| H4 | C2 | C4 | H8 | 177.4° | 177.4° |
| H8 | C4 | C5 | H10 | 168.0° | 55.0° |
| H8 | C4 | C5 | H9 | 48.6° | 65.0° |
| H8 | C4 | N1 | H12 | 98.7° | 145.0° |
| H10 | C5 | O1 | H11 | 59.7° | 59.9° |
| H9 | C5 | O1 | H11 | 59.7° | 60.1° |
