A1CXX
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 | 1.55Å | |
| 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 | 1.39Å | |
| C6 | N2 | doub | 1.33Å | 1.36Å | Aromatic |
| C6 | C9 | sing | 1.40Å | 1.41Å | Aromatic |
| C10 | C9 | sing | 1.46Å | 1.43Å | Aromatic |
| C10 | C11 | doub | 1.36Å | 1.37Å | Aromatic |
| N2 | C7 | sing | 1.32Å | 1.33Å | Aromatic |
| C9 | C8 | doub | 1.41Å | 1.41Å | Aromatic |
| C14 | N5 | doub | 1.31Å | 1.31Å | Aromatic |
| C14 | C12 | sing | 1.41Å | 1.40Å | Aromatic |
| N5 | N4 | sing | 1.40Å | 1.35Å | Aromatic |
| C11 | C12 | sing | 1.48Å | 1.42Å | |
| C11 | N6 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | C13 | doub | 1.37Å | 1.36Å | Aromatic |
| C7 | N3 | doub | 1.32Å | 1.33Å | Aromatic |
| C8 | N6 | sing | 1.37Å | 1.36Å | Aromatic |
| C8 | N3 | sing | 1.33Å | 1.34Å | Aromatic |
| N4 | C13 | sing | 1.35Å | 1.37Å | Aromatic |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H15 | 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 | |
| N4 | H16 | 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 | 108.2° | 109.5° |
| C1 | C2 | C4 | 112.4° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.4° | 109.5° |
| C1 | C2 | H4 | 107.8° | 109.5° |
| C3 | C2 | C4 | 112.7° | 109.5° |
| C2 | C3 | H7 | 109.5° | 109.5° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C2 | C3 | H5 | 109.5° | 109.5° |
| C3 | C2 | H4 | 107.8° | 109.5° |
| C2 | C4 | C5 | 113.7° | 109.5° |
| C2 | C4 | N1 | 111.0° | 109.5° |
| C4 | C2 | H4 | 107.7° | 109.4° |
| C2 | C4 | H8 | 107.0° | 109.5° |
| C4 | C5 | O1 | 112.0° | 109.4° |
| C5 | C4 | N1 | 109.7° | 109.5° |
| C5 | C4 | H8 | 107.1° | 109.5° |
| C4 | C5 | H10 | 108.8° | 109.5° |
| C4 | C5 | H9 | 108.8° | 109.5° |
| O1 | C5 | H10 | 108.8° | 109.5° |
| O1 | C5 | H9 | 108.8° | 109.5° |
| C5 | O1 | H11 | 109.5° | 114.0° |
| C4 | N1 | C6 | 123.2° | 120.0° |
| N1 | C4 | H8 | 108.1° | 109.4° |
| C4 | N1 | H12 | 105.9° | 120.0° |
| N1 | C6 | N2 | 120.3° | 120.9° |
| N1 | C6 | C9 | 120.8° | 120.8° |
| C6 | N1 | H12 | 105.9° | 120.0° |
| N2 | C6 | C9 | 118.9° | 118.3° |
| C6 | N2 | C7 | 118.8° | 121.1° |
| C6 | C9 | C10 | 137.1° | 135.0° |
| C6 | C9 | C8 | 115.5° | 118.6° |
| C9 | C10 | C11 | 105.3° | 106.8° |
| C10 | C9 | C8 | 107.4° | 106.4° |
| C9 | C10 | H14 | 127.4° | 126.6° |
| C10 | C11 | C12 | 128.4° | 125.3° |
| C10 | C11 | N6 | 111.5° | 109.4° |
| C11 | C10 | H14 | 127.4° | 126.6° |
| N2 | C7 | N3 | 128.5° | 122.7° |
| N2 | C7 | H13 | 115.7° | 118.7° |
| C9 | C8 | N6 | 108.0° | 107.4° |
| C9 | C8 | N3 | 125.9° | 118.5° |
| N5 | C14 | C12 | 110.2° | 108.1° |
| C14 | N5 | N4 | 105.5° | 108.6° |
| N5 | C14 | H17 | 124.9° | 126.0° |
| C14 | C12 | C11 | 122.7° | 126.3° |
| C14 | C12 | C13 | 107.7° | 107.5° |
| C12 | C14 | H17 | 124.9° | 125.9° |
| N5 | N4 | C13 | 112.6° | 108.2° |
| N5 | N4 | H16 | 123.7° | 125.9° |
| C12 | C11 | N6 | 119.9° | 125.3° |
| C11 | C12 | C13 | 129.3° | 126.2° |
| C11 | N6 | C8 | 107.8° | 109.9° |
| C11 | N6 | H18 | 126.1° | 125.0° |
| C12 | C13 | N4 | 104.0° | 107.6° |
| C12 | C13 | H15 | 128.0° | 126.2° |
| C7 | N3 | C8 | 112.5° | 120.7° |
| N3 | C7 | H13 | 115.8° | 118.6° |
| N6 | C8 | N3 | 126.1° | 134.0° |
| C8 | N6 | H18 | 126.1° | 125.1° |
| N4 | C13 | H15 | 128.0° | 126.2° |
| C13 | N4 | H16 | 123.7° | 125.9° |
| H7 | C3 | H6 | 109.4° | 109.5° |
| H7 | C3 | H5 | 109.5° | 109.5° |
| H6 | C3 | H5 | 109.5° | 109.5° |
| H3 | C1 | H1 | 109.5° | 109.5° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H2 | 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 | 125.0° | 120.0° |
| C1 | C2 | C3 | H4 | 116.3° | 120.0° |
| C1 | C2 | C4 | H4 | 118.6° | 120.0° |
| C1 | C2 | C4 | C5 | 50.6° | 55.4° |
| C1 | C2 | C4 | N1 | 174.9° | 175.4° |
| C1 | C2 | C3 | H7 | 180.0° | 53.7° |
| C1 | C2 | C3 | H6 | 60.0° | 173.7° |
| C1 | C2 | C3 | H5 | 60.0° | 66.3° |
| C2 | C1 | H3 | H1 | 120.0° | 119.9° |
| C2 | C1 | H3 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.1° |
| C1 | C2 | C4 | H8 | 67.4° | 64.6° |
| C3 | C2 | C4 | H4 | 118.8° | 120.0° |
| C3 | C2 | C4 | C5 | 173.2° | 175.4° |
| C3 | C2 | C4 | N1 | 62.5° | 64.6° |
| C2 | C3 | H7 | H6 | 120.0° | 120.0° |
| C2 | C3 | H7 | H5 | 120.0° | 120.0° |
| C2 | C3 | H6 | H5 | 120.0° | 120.0° |
| C3 | C2 | C1 | H3 | 180.0° | 60.0° |
| C3 | C2 | C1 | H1 | 60.0° | 60.0° |
| C3 | C2 | C1 | H2 | 60.0° | 180.0° |
| C3 | C2 | C4 | H8 | 55.2° | 55.4° |
| C2 | C4 | C5 | N1 | 125.0° | 120.0° |
| C2 | C4 | C5 | H8 | 117.9° | 120.0° |
| C2 | C4 | C5 | O1 | 171.1° | 54.9° |
| C2 | C4 | N1 | H8 | 117.0° | 120.0° |
| C2 | C4 | N1 | C6 | 138.3° | 85.0° |
| C4 | C2 | C3 | H7 | 55.0° | 173.7° |
| C4 | C2 | C3 | H6 | 65.0° | 66.3° |
| C4 | C2 | C3 | H5 | 175.0° | 53.7° |
| C4 | C2 | C1 | H3 | 54.9° | 180.0° |
| C4 | C2 | C1 | H1 | 174.9° | 60.1° |
| C4 | C2 | C1 | H2 | 65.1° | 60.0° |
| C2 | C4 | C5 | H10 | 50.7° | 65.1° |
| C2 | C4 | C5 | H9 | 68.6° | 174.9° |
| C2 | C4 | N1 | H12 | 16.4° | 95.0° |
| C4 | C5 | O1 | H10 | 120.3° | 120.0° |
| C4 | C5 | O1 | H9 | 120.3° | 120.0° |
| C5 | C4 | N1 | H8 | 116.5° | 120.0° |
| C5 | C4 | N1 | C6 | 95.2° | 155.0° |
| C5 | C4 | C2 | H4 | 68.0° | 64.6° |
| C4 | C5 | H10 | H9 | 118.9° | 120.0° |
| C5 | C4 | N1 | H12 | 143.0° | 25.0° |
| C4 | C5 | O1 | H11 | 180.0° | 180.0° |
| O1 | C5 | C4 | N1 | 46.1° | 65.1° |
| O1 | C5 | C4 | H8 | 71.0° | 174.9° |
| O1 | C5 | H10 | H9 | 118.9° | 120.0° |
| C4 | N1 | C6 | H12 | 121.9° | 180.0° |
| C4 | N1 | C6 | N2 | 25.1° | 0.0° |
| C4 | N1 | C6 | C9 | 154.8° | 179.9° |
| N1 | C4 | C2 | H4 | 56.3° | 55.4° |
| N1 | C4 | C5 | H10 | 74.2° | 174.8° |
| N1 | C4 | C5 | H9 | 166.5° | 54.9° |
| N1 | C6 | N2 | C9 | 179.9° | 179.9° |
| N1 | C6 | C9 | C10 | 2.0° | 0.1° |
| N1 | C6 | N2 | C7 | 180.0° | 180.0° |
| N1 | C6 | C9 | C8 | 179.8° | 180.0° |
| C6 | N1 | C4 | H8 | 21.3° | 35.0° |
| N2 | C6 | C9 | C10 | 177.9° | 180.0° |
| N2 | C6 | C9 | C8 | 0.1° | 0.1° |
| C6 | N2 | C7 | N3 | 0.2° | 0.0° |
| C6 | N2 | C7 | H13 | 179.8° | 179.9° |
| N2 | C6 | N1 | H12 | 96.8° | 180.0° |
| C6 | C9 | C10 | C8 | 177.9° | 179.9° |
| C6 | C9 | C10 | C11 | 179.5° | 179.9° |
| C9 | C6 | N2 | C7 | 0.1° | 0.1° |
| C6 | C9 | C8 | N6 | 179.2° | 180.0° |
| C6 | C9 | C8 | N3 | 0.1° | 0.0° |
| C6 | C9 | C10 | H14 | 0.5° | 0.1° |
| C9 | C6 | N1 | H12 | 83.3° | 0.1° |
| C9 | C10 | C11 | H14 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 176.5° | 179.9° |
| C9 | C10 | C11 | N6 | 2.0° | 0.0° |
| C10 | C9 | C8 | N6 | 0.7° | 0.0° |
| C10 | C9 | C8 | N3 | 178.5° | 180.0° |
| C11 | C10 | C9 | C8 | 1.6° | 0.0° |
| C10 | C11 | C12 | C14 | 5.3° | 0.2° |
| C10 | C11 | C12 | N6 | 174.1° | 179.9° |
| C10 | C11 | C12 | C13 | 167.5° | 180.0° |
| C10 | C11 | N6 | C8 | 1.6° | 0.0° |
| C10 | C11 | N6 | H18 | 178.4° | 180.0° |
| N2 | C7 | N3 | H13 | 180.0° | 180.0° |
| N2 | C7 | N3 | C8 | 0.2° | 0.0° |
| C9 | C8 | N6 | C11 | 0.5° | 0.0° |
| C9 | C8 | N3 | C7 | 0.1° | 0.0° |
| C9 | C8 | N6 | N3 | 179.2° | 180.0° |
| C8 | C9 | C10 | H14 | 178.4° | 180.0° |
| C9 | C8 | N6 | H18 | 179.5° | 180.0° |
| N5 | C14 | C12 | H17 | 180.0° | 180.0° |
| N5 | C14 | C12 | C11 | 175.8° | 179.8° |
| N5 | C14 | C12 | C13 | 1.7° | 0.0° |
| C14 | N5 | N4 | C13 | 0.1° | 0.0° |
| C14 | N5 | N4 | H16 | 179.9° | 180.0° |
| C12 | C14 | N5 | N4 | 1.0° | 0.0° |
| C14 | C12 | C11 | C13 | 172.7° | 179.8° |
| C14 | C12 | C11 | N6 | 179.4° | 179.6° |
| C14 | C12 | C13 | N4 | 1.6° | 0.0° |
| C14 | C12 | C13 | H15 | 178.4° | 180.0° |
| N5 | N4 | C13 | C12 | 1.1° | 0.0° |
| N5 | N4 | C13 | H16 | 180.0° | 180.0° |
| N4 | N5 | C14 | H17 | 179.0° | 180.0° |
| N5 | N4 | C13 | H15 | 178.9° | 180.0° |
| C12 | C11 | N6 | C8 | 176.6° | 179.9° |
| C11 | C12 | C13 | N4 | 175.2° | 179.8° |
| C11 | C12 | C14 | H17 | 4.2° | 0.2° |
| C12 | C11 | C10 | H14 | 3.5° | 0.1° |
| C11 | C12 | C13 | H15 | 4.8° | 0.2° |
| C12 | C11 | N6 | H18 | 3.4° | 0.1° |
| N6 | C11 | C12 | C13 | 6.6° | 0.1° |
| C11 | N6 | C8 | H18 | 180.0° | 180.0° |
| C11 | N6 | C8 | N3 | 179.7° | 180.0° |
| N6 | C11 | C10 | H14 | 178.0° | 180.0° |
| C12 | C13 | N4 | H15 | 180.0° | 180.0° |
| C13 | C12 | C14 | H17 | 178.3° | 180.0° |
| C12 | C13 | N4 | H16 | 178.9° | 180.0° |
| C7 | N3 | C8 | N6 | 179.1° | 180.0° |
| C8 | N3 | C7 | H13 | 179.8° | 180.0° |
| N3 | C8 | N6 | H18 | 0.3° | 0.0° |
| H7 | C3 | H6 | H5 | 120.0° | 120.0° |
| H7 | C3 | C2 | H4 | 63.7° | 66.4° |
| H6 | C3 | C2 | H4 | 176.3° | 53.6° |
| H5 | C3 | C2 | H4 | 56.4° | 173.6° |
| H3 | C1 | H1 | H2 | 120.0° | 120.0° |
| H3 | C1 | C2 | H4 | 63.7° | 60.1° |
| H1 | C1 | C2 | H4 | 56.4° | 180.0° |
| H2 | C1 | C2 | H4 | 176.3° | 59.9° |
| H15 | C13 | N4 | H16 | 1.1° | 0.0° |
| H4 | C2 | C4 | H8 | 174.0° | 175.4° |
| H8 | C4 | C5 | H10 | 168.7° | 54.9° |
| H8 | C4 | C5 | H9 | 49.4° | 65.1° |
| H8 | C4 | N1 | H12 | 100.6° | 145.0° |
| H10 | C5 | O1 | H11 | 59.7° | 60.0° |
| H9 | C5 | O1 | H11 | 59.6° | 60.0° |
