A1CXS
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 | 1.46Å | 1.47Å | |
| N1 | C6 | sing | 1.38Å | 1.40Å | |
| C6 | C9 | doub | 1.40Å | 1.42Å | Aromatic |
| C6 | N2 | sing | 1.33Å | 1.36Å | Aromatic |
| C10 | C9 | sing | 1.46Å | 1.44Å | Aromatic |
| C10 | C11 | doub | 1.36Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.41Å | 1.42Å | Aromatic |
| N2 | C7 | doub | 1.32Å | 1.33Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.43Å | Aromatic |
| C13 | C12 | doub | 1.37Å | 1.37Å | Aromatic |
| C11 | C12 | sing | 1.47Å | 1.45Å | |
| C11 | N5 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.35Å | 1.37Å | Aromatic |
| C12 | N4 | sing | 1.37Å | 1.38Å | Aromatic |
| C7 | N3 | sing | 1.32Å | 1.33Å | Aromatic |
| C8 | N5 | sing | 1.37Å | 1.37Å | Aromatic |
| C8 | N3 | doub | 1.33Å | 1.36Å | Aromatic |
| C15 | N4 | sing | 1.36Å | 1.38Å | Aromatic |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | 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 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.08Å | 1.08Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| N4 | H18 | sing | 0.97Å | 1.00Å | |
| N5 | H19 | 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 | 109.3° | 109.5° |
| C1 | C2 | C4 | 113.0° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 107.6° | 109.5° |
| C3 | C2 | C4 | 111.7° | 109.4° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C2 | C3 | H7 | 109.5° | 109.5° |
| C2 | C3 | H5 | 109.5° | 109.4° |
| C3 | C2 | H4 | 107.6° | 109.5° |
| C2 | C4 | C5 | 113.9° | 109.4° |
| C2 | C4 | N1 | 111.7° | 109.5° |
| C4 | C2 | H4 | 107.4° | 109.4° |
| C2 | C4 | H8 | 106.6° | 109.5° |
| C4 | C5 | O1 | 111.9° | 109.5° |
| C5 | C4 | N1 | 109.9° | 109.5° |
| C5 | C4 | H8 | 106.7° | 109.4° |
| C4 | C5 | H9 | 108.9° | 109.5° |
| C4 | C5 | H10 | 108.9° | 109.5° |
| O1 | C5 | H9 | 108.9° | 109.4° |
| O1 | C5 | H10 | 108.9° | 109.4° |
| C5 | O1 | H11 | 109.5° | 114.0° |
| C4 | N1 | C6 | 121.7° | 120.0° |
| N1 | C4 | H8 | 107.6° | 109.5° |
| C4 | N1 | H12 | 106.3° | 120.0° |
| N1 | C6 | C9 | 122.1° | 120.8° |
| N1 | C6 | N2 | 119.3° | 120.8° |
| C6 | N1 | H12 | 106.3° | 120.0° |
| C9 | C6 | N2 | 118.6° | 118.3° |
| C6 | C9 | C10 | 137.6° | 134.9° |
| C6 | C9 | C8 | 114.9° | 118.6° |
| C6 | N2 | C7 | 119.7° | 121.0° |
| C9 | C10 | C11 | 106.7° | 106.8° |
| C10 | C9 | C8 | 107.5° | 106.5° |
| C9 | C10 | H14 | 126.6° | 126.6° |
| C10 | C11 | C12 | 129.7° | 125.3° |
| C10 | C11 | N5 | 108.8° | 109.4° |
| C11 | C10 | H14 | 126.7° | 126.6° |
| C9 | C8 | N5 | 106.6° | 107.5° |
| C9 | C8 | N3 | 126.4° | 118.5° |
| N2 | C7 | N3 | 128.1° | 122.8° |
| N2 | C7 | H13 | 115.9° | 118.6° |
| C14 | C13 | C12 | 108.3° | 107.3° |
| C13 | C14 | C15 | 107.7° | 107.7° |
| C13 | C14 | H16 | 126.2° | 126.1° |
| C14 | C13 | H15 | 125.9° | 126.4° |
| C13 | C12 | C11 | 133.0° | 126.1° |
| C13 | C12 | N4 | 106.2° | 107.8° |
| C12 | C13 | H15 | 125.9° | 126.3° |
| C12 | C11 | N5 | 121.5° | 125.4° |
| C11 | C12 | N4 | 120.8° | 126.1° |
| C11 | N5 | C8 | 110.4° | 109.9° |
| C11 | N5 | H19 | 124.8° | 125.0° |
| C14 | C15 | N4 | 106.7° | 108.5° |
| C15 | C14 | H16 | 126.1° | 126.1° |
| C14 | C15 | H17 | 126.7° | 125.7° |
| C12 | N4 | C15 | 111.2° | 108.6° |
| C12 | N4 | H18 | 124.4° | 125.7° |
| C7 | N3 | C8 | 112.3° | 120.8° |
| N3 | C7 | H13 | 115.9° | 118.6° |
| N5 | C8 | N3 | 126.9° | 134.0° |
| C8 | N5 | H19 | 124.8° | 125.0° |
| N4 | C15 | H17 | 126.6° | 125.7° |
| C15 | N4 | H18 | 124.4° | 125.6° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H6 | C3 | H5 | 109.5° | 109.5° |
| H7 | C3 | H5 | 109.4° | 109.5° |
| H2 | C1 | H1 | 109.4° | 109.6° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H9 | C5 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C4 | 125.8° | 120.0° |
| C1 | C2 | C3 | H4 | 116.5° | 120.0° |
| C1 | C2 | C4 | H4 | 118.5° | 120.0° |
| C1 | C2 | C4 | C5 | 55.3° | 62.7° |
| C1 | C2 | C4 | N1 | 179.5° | 177.3° |
| C1 | C2 | C3 | H6 | 180.0° | 60.0° |
| C1 | C2 | C3 | H7 | 60.0° | 180.0° |
| C1 | C2 | C3 | H5 | 60.0° | 60.0° |
| C2 | C1 | H2 | H1 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C1 | C2 | C4 | H8 | 62.2° | 57.3° |
| C3 | C2 | C4 | H4 | 117.7° | 119.9° |
| C3 | C2 | C4 | C5 | 179.0° | 177.3° |
| C3 | C2 | C4 | N1 | 55.7° | 57.3° |
| C2 | C3 | H6 | H7 | 120.0° | 120.0° |
| C2 | C3 | H6 | H5 | 120.0° | 119.9° |
| C2 | C3 | H7 | H5 | 120.0° | 120.0° |
| C3 | C2 | C1 | H2 | 180.0° | 65.9° |
| C3 | C2 | C1 | H1 | 60.0° | 174.0° |
| C3 | C2 | C1 | H3 | 60.0° | 54.0° |
| C3 | C2 | C4 | H8 | 61.6° | 62.7° |
| C2 | C4 | C5 | N1 | 126.2° | 120.0° |
| C2 | C4 | C5 | H8 | 117.4° | 120.0° |
| C2 | C4 | C5 | O1 | 173.1° | 55.0° |
| C2 | C4 | N1 | H8 | 116.7° | 120.1° |
| C2 | C4 | N1 | C6 | 140.6° | 155.0° |
| C4 | C2 | C3 | H6 | 54.2° | 180.0° |
| C4 | C2 | C3 | H7 | 65.9° | 60.0° |
| C4 | C2 | C3 | H5 | 174.2° | 60.0° |
| C4 | C2 | C1 | H2 | 54.9° | 54.1° |
| C4 | C2 | C1 | H1 | 174.9° | 66.0° |
| C4 | C2 | C1 | H3 | 65.1° | 174.0° |
| C2 | C4 | C5 | H9 | 52.8° | 65.0° |
| C2 | C4 | C5 | H10 | 66.5° | 174.9° |
| C2 | C4 | N1 | H12 | 18.9° | 24.9° |
| C4 | C5 | O1 | H9 | 120.4° | 120.1° |
| C4 | C5 | O1 | H10 | 120.4° | 120.0° |
| C5 | C4 | N1 | H8 | 115.9° | 120.0° |
| C5 | C4 | N1 | C6 | 92.0° | 85.0° |
| C5 | C4 | C2 | H4 | 63.2° | 57.4° |
| C4 | C5 | H9 | H10 | 118.9° | 120.0° |
| C5 | C4 | N1 | H12 | 146.3° | 95.0° |
| C4 | C5 | O1 | H11 | 180.0° | 180.0° |
| O1 | C5 | C4 | N1 | 46.9° | 65.0° |
| O1 | C5 | C4 | H8 | 69.5° | 175.0° |
| O1 | C5 | H9 | H10 | 118.9° | 119.9° |
| C4 | N1 | C6 | H12 | 121.7° | 180.0° |
| C4 | N1 | C6 | C9 | 154.5° | 179.9° |
| C4 | N1 | C6 | N2 | 25.8° | 0.0° |
| N1 | C4 | C2 | H4 | 62.0° | 62.6° |
| N1 | C4 | C5 | H9 | 73.4° | 175.0° |
| N1 | C4 | C5 | H10 | 167.2° | 54.9° |
| N1 | C6 | C9 | N2 | 179.7° | 179.9° |
| N1 | C6 | C9 | C10 | 0.8° | 0.1° |
| N1 | C6 | C9 | C8 | 179.8° | 180.0° |
| N1 | C6 | N2 | C7 | 179.7° | 180.0° |
| C6 | N1 | C4 | H8 | 23.9° | 35.0° |
| C6 | C9 | C10 | C8 | 179.4° | 179.9° |
| C6 | C9 | C10 | C11 | 179.8° | 179.9° |
| C9 | C6 | N2 | C7 | 0.6° | 0.1° |
| C6 | C9 | C8 | N5 | 179.5° | 180.0° |
| C6 | C9 | C8 | N3 | 0.6° | 0.1° |
| C6 | C9 | C10 | H14 | 0.2° | 0.1° |
| C9 | C6 | N1 | H12 | 83.8° | 0.0° |
| N2 | C6 | C9 | C10 | 179.5° | 179.9° |
| N2 | C6 | C9 | C8 | 0.1° | 0.1° |
| C6 | N2 | C7 | N3 | 0.4° | 0.1° |
| C6 | N2 | C7 | H13 | 179.6° | 180.0° |
| N2 | C6 | N1 | H12 | 95.9° | 179.9° |
| C9 | C10 | C11 | H14 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 179.1° | 179.9° |
| C9 | C10 | C11 | N5 | 0.7° | 0.0° |
| C10 | C9 | C8 | N5 | 0.0° | 0.0° |
| C10 | C9 | C8 | N3 | 179.0° | 180.0° |
| C11 | C10 | C9 | C8 | 0.4° | 0.0° |
| C10 | C11 | C12 | C13 | 12.9° | 179.7° |
| C10 | C11 | C12 | N5 | 178.2° | 179.9° |
| C10 | C11 | C12 | N4 | 164.3° | 0.0° |
| C10 | C11 | N5 | C8 | 0.8° | 0.0° |
| C10 | C11 | N5 | H19 | 179.2° | 180.0° |
| C9 | C8 | N5 | C11 | 0.5° | 0.0° |
| C9 | C8 | N3 | C7 | 0.7° | 0.1° |
| C9 | C8 | N5 | N3 | 178.9° | 180.0° |
| C8 | C9 | C10 | H14 | 179.6° | 180.0° |
| C9 | C8 | N5 | H19 | 179.5° | 180.0° |
| N2 | C7 | N3 | H13 | 180.0° | 180.0° |
| N2 | C7 | N3 | C8 | 0.2° | 0.1° |
| C14 | C13 | C12 | H15 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 178.5° | 179.8° |
| C13 | C14 | C15 | H16 | 180.0° | 179.6° |
| C14 | C13 | C12 | N4 | 1.1° | 0.0° |
| C13 | C14 | C15 | N4 | 0.2° | 0.4° |
| C13 | C14 | C15 | H17 | 179.8° | 179.6° |
| C13 | C12 | C11 | N4 | 177.1° | 179.8° |
| C13 | C12 | C11 | N5 | 169.0° | 0.2° |
| C12 | C13 | C14 | C15 | 0.8° | 0.3° |
| C13 | C12 | N4 | C15 | 1.0° | 0.2° |
| C12 | C13 | C14 | H16 | 179.2° | 179.9° |
| C13 | C12 | N4 | H18 | 179.0° | 179.7° |
| C12 | C11 | N5 | C8 | 179.3° | 179.9° |
| C11 | C12 | N4 | C15 | 178.8° | 180.0° |
| C12 | C11 | C10 | H14 | 0.9° | 0.0° |
| C11 | C12 | C13 | H15 | 1.5° | 0.3° |
| C11 | C12 | N4 | H18 | 1.2° | 0.1° |
| C12 | C11 | N5 | H19 | 0.7° | 0.1° |
| N5 | C11 | C12 | N4 | 13.9° | 180.0° |
| C11 | N5 | C8 | H19 | 180.0° | 180.0° |
| C11 | N5 | C8 | N3 | 179.4° | 180.0° |
| N5 | C11 | C10 | H14 | 179.3° | 180.0° |
| C14 | C15 | N4 | C12 | 0.5° | 0.4° |
| C14 | C15 | N4 | H17 | 180.0° | 180.0° |
| C15 | C14 | C13 | H15 | 179.2° | 179.7° |
| C14 | C15 | N4 | H18 | 179.5° | 179.6° |
| C12 | N4 | C15 | H18 | 180.0° | 179.9° |
| N4 | C12 | C13 | H15 | 178.9° | 179.9° |
| C12 | N4 | C15 | H17 | 179.5° | 179.6° |
| C7 | N3 | C8 | N5 | 179.4° | 180.0° |
| C8 | N3 | C7 | H13 | 179.8° | 180.0° |
| N3 | C8 | N5 | H19 | 0.6° | 0.0° |
| N4 | C15 | C14 | H16 | 179.8° | 180.0° |
| H6 | C3 | H7 | H5 | 120.0° | 120.0° |
| H6 | C3 | C2 | H4 | 63.5° | 60.1° |
| H7 | C3 | C2 | H4 | 176.5° | 59.9° |
| H5 | C3 | C2 | H4 | 56.5° | 180.0° |
| H16 | C14 | C13 | H15 | 0.8° | 0.1° |
| H16 | C14 | C15 | H17 | 0.2° | 0.0° |
| H2 | C1 | H1 | H3 | 120.0° | 120.0° |
| H2 | C1 | C2 | H4 | 63.5° | 174.1° |
| H1 | C1 | C2 | H4 | 56.5° | 54.0° |
| H3 | C1 | C2 | H4 | 176.5° | 66.0° |
| H17 | C15 | N4 | H18 | 0.5° | 0.4° |
| H4 | C2 | C4 | H8 | 179.3° | 177.3° |
| H8 | C4 | C5 | H9 | 170.2° | 55.0° |
| H8 | C4 | C5 | H10 | 50.8° | 65.1° |
| H8 | C4 | N1 | H12 | 97.8° | 145.0° |
| H9 | C5 | O1 | H11 | 59.6° | 59.9° |
| H10 | C5 | O1 | H11 | 59.7° | 60.0° |
