A1CXU
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 | 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 |
| C16 | N6 | doub | 1.31Å | 1.32Å | Aromatic |
| C16 | C12 | sing | 1.41Å | 1.42Å | Aromatic |
| N6 | N5 | sing | 1.40Å | 1.35Å | Aromatic |
| C9 | C8 | sing | 1.41Å | 1.41Å | Aromatic |
| N2 | C7 | doub | 1.32Å | 1.33Å | Aromatic |
| C11 | C12 | sing | 1.48Å | 1.46Å | |
| C11 | N7 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.37Å | Aromatic |
| N5 | C13 | sing | 1.37Å | 1.38Å | Aromatic |
| N5 | C15 | sing | 1.47Å | 1.45Å | |
| C8 | N7 | sing | 1.37Å | 1.37Å | Aromatic |
| C8 | N3 | doub | 1.33Å | 1.35Å | Aromatic |
| C7 | N3 | sing | 1.32Å | 1.33Å | Aromatic |
| C13 | C14 | sing | 1.43Å | 1.41Å | |
| C14 | N4 | trip | 1.14Å | 1.16Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | 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 | |
| N7 | 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 | 109.1° | 109.5° |
| C1 | C2 | C4 | 111.2° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 108.0° | 109.4° |
| C3 | C2 | C4 | 112.6° | 109.5° |
| C2 | C3 | H5 | 109.5° | 109.5° |
| C2 | C3 | H7 | 109.5° | 109.5° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C3 | C2 | H4 | 108.0° | 109.5° |
| C2 | C4 | C5 | 114.1° | 109.5° |
| C2 | C4 | N1 | 112.7° | 109.5° |
| C4 | C2 | H4 | 107.9° | 109.5° |
| C2 | C4 | H8 | 106.7° | 109.5° |
| C4 | C5 | O1 | 113.5° | 109.4° |
| C5 | C4 | N1 | 108.2° | 109.5° |
| C5 | C4 | H8 | 106.9° | 109.4° |
| C4 | C5 | H10 | 108.5° | 109.5° |
| C4 | C5 | H9 | 108.5° | 109.5° |
| O1 | C5 | H10 | 108.5° | 109.5° |
| O1 | C5 | H9 | 108.5° | 109.4° |
| C5 | O1 | H11 | 109.5° | 113.9° |
| C4 | N1 | C6 | 121.5° | 120.0° |
| N1 | C4 | H8 | 107.9° | 109.5° |
| C4 | N1 | H12 | 106.4° | 120.0° |
| N1 | C6 | C9 | 119.6° | 120.8° |
| N1 | C6 | N2 | 121.0° | 120.9° |
| C6 | N1 | H12 | 106.4° | 120.0° |
| C9 | C6 | N2 | 119.5° | 118.3° |
| C6 | C9 | C10 | 136.7° | 134.9° |
| C6 | C9 | C8 | 115.4° | 118.6° |
| C6 | N2 | C7 | 118.5° | 121.0° |
| C9 | C10 | C11 | 106.2° | 106.7° |
| C10 | C9 | C8 | 107.9° | 106.5° |
| C9 | C10 | H14 | 126.9° | 126.7° |
| C10 | C11 | C12 | 129.5° | 125.3° |
| C10 | C11 | N7 | 109.6° | 109.4° |
| C11 | C10 | H14 | 126.9° | 126.6° |
| N6 | C16 | C12 | 112.0° | 108.6° |
| C16 | N6 | N5 | 105.7° | 109.3° |
| N6 | C16 | H18 | 124.0° | 125.7° |
| C16 | C12 | C11 | 124.1° | 126.4° |
| C16 | C12 | C13 | 103.6° | 107.2° |
| C12 | C16 | H18 | 124.0° | 125.7° |
| N6 | N5 | C13 | 110.8° | 108.1° |
| N6 | N5 | C15 | 119.4° | 126.0° |
| C9 | C8 | N7 | 107.2° | 107.5° |
| C9 | C8 | N3 | 125.4° | 118.5° |
| N2 | C7 | N3 | 127.8° | 122.8° |
| N2 | C7 | H13 | 116.1° | 118.6° |
| C12 | C11 | N7 | 120.7° | 125.3° |
| C11 | C12 | C13 | 132.3° | 126.4° |
| C11 | N7 | C8 | 109.1° | 109.9° |
| C11 | N7 | H19 | 125.4° | 125.1° |
| C12 | C13 | N5 | 107.8° | 106.8° |
| C12 | C13 | C14 | 131.6° | 126.6° |
| C13 | N5 | C15 | 129.8° | 125.9° |
| N5 | C13 | C14 | 120.6° | 126.6° |
| N5 | C15 | H15 | 109.5° | 109.5° |
| N5 | C15 | H16 | 109.4° | 109.4° |
| N5 | C15 | H17 | 109.5° | 109.5° |
| N7 | C8 | N3 | 127.4° | 134.0° |
| C8 | N7 | H19 | 125.5° | 125.0° |
| C8 | N3 | C7 | 113.4° | 120.7° |
| N3 | C7 | H13 | 116.1° | 118.6° |
| C13 | C14 | N4 | 179.1° | 179.9° |
| H5 | C3 | H7 | 109.5° | 109.4° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| H7 | C3 | H6 | 109.5° | 109.4° |
| H1 | C1 | H2 | 109.4° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H15 | C15 | H16 | 109.5° | 109.5° |
| H15 | C15 | H17 | 109.5° | 109.5° |
| H16 | C15 | H17 | 109.5° | 109.5° |
| H10 | C5 | H9 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C4 | 123.9° | 120.0° |
| C1 | C2 | C3 | H4 | 117.1° | 120.0° |
| C1 | C2 | C4 | H4 | 118.2° | 120.0° |
| C1 | C2 | C4 | C5 | 61.2° | 62.6° |
| C1 | C2 | C4 | N1 | 174.9° | 177.3° |
| C1 | C2 | C3 | H5 | 180.0° | 60.0° |
| C1 | C2 | C3 | H7 | 60.0° | 180.0° |
| C1 | C2 | C3 | H6 | 60.0° | 60.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.1° |
| C1 | C2 | C4 | H8 | 56.6° | 57.3° |
| C3 | C2 | C4 | H4 | 119.0° | 120.1° |
| C3 | C2 | C4 | C5 | 176.1° | 177.4° |
| C3 | C2 | C4 | N1 | 52.2° | 57.4° |
| C2 | C3 | H5 | H7 | 120.0° | 120.0° |
| C2 | C3 | H5 | H6 | 120.0° | 120.1° |
| C2 | C3 | H7 | H6 | 120.0° | 120.0° |
| C3 | C2 | C1 | H1 | 180.0° | 54.0° |
| C3 | C2 | C1 | H2 | 60.0° | 66.0° |
| C3 | C2 | C1 | H3 | 60.0° | 174.0° |
| C3 | C2 | C4 | H8 | 66.1° | 62.7° |
| C2 | C4 | C5 | N1 | 126.3° | 120.0° |
| C2 | C4 | C5 | H8 | 117.7° | 120.0° |
| C2 | C4 | C5 | O1 | 171.6° | 55.0° |
| C2 | C4 | N1 | H8 | 117.6° | 120.0° |
| C2 | C4 | N1 | C6 | 132.9° | 155.0° |
| C4 | C2 | C3 | H5 | 56.1° | 180.0° |
| C4 | C2 | C3 | H7 | 63.9° | 60.0° |
| C4 | C2 | C3 | H6 | 176.1° | 60.0° |
| C4 | C2 | C1 | H1 | 55.3° | 174.0° |
| C4 | C2 | C1 | H2 | 175.3° | 54.0° |
| C4 | C2 | C1 | H3 | 64.7° | 66.0° |
| C2 | C4 | C5 | H10 | 51.0° | 65.0° |
| C2 | C4 | C5 | H9 | 67.8° | 174.9° |
| C2 | C4 | N1 | H12 | 11.2° | 25.0° |
| C4 | C5 | O1 | H10 | 120.6° | 120.0° |
| C4 | C5 | O1 | H9 | 120.6° | 120.0° |
| C5 | C4 | N1 | H8 | 115.3° | 120.0° |
| C5 | C4 | N1 | C6 | 100.0° | 85.0° |
| C5 | C4 | C2 | H4 | 57.1° | 57.3° |
| C4 | C5 | H10 | H9 | 118.2° | 120.1° |
| C5 | C4 | N1 | H12 | 138.3° | 95.0° |
| C4 | C5 | O1 | H11 | 180.0° | 180.0° |
| O1 | C5 | C4 | N1 | 45.3° | 65.0° |
| O1 | C5 | C4 | H8 | 70.7° | 174.9° |
| O1 | C5 | H10 | H9 | 118.2° | 119.9° |
| C4 | N1 | C6 | H12 | 121.7° | 180.0° |
| C4 | N1 | C6 | C9 | 162.7° | 180.0° |
| C4 | N1 | C6 | N2 | 16.0° | 0.0° |
| N1 | C4 | C2 | H4 | 66.9° | 62.7° |
| N1 | C4 | C5 | H10 | 75.3° | 175.0° |
| N1 | C4 | C5 | H9 | 165.9° | 54.9° |
| N1 | C6 | C9 | N2 | 178.8° | 179.9° |
| N1 | C6 | C9 | C10 | 0.3° | 0.1° |
| N1 | C6 | C9 | C8 | 179.0° | 180.0° |
| N1 | C6 | N2 | C7 | 179.5° | 180.0° |
| C6 | N1 | C4 | H8 | 15.3° | 35.0° |
| C6 | C9 | C10 | C8 | 179.3° | 179.9° |
| C6 | C9 | C10 | C11 | 178.2° | 180.0° |
| C9 | C6 | N2 | C7 | 0.7° | 0.0° |
| C6 | C9 | C8 | N7 | 179.4° | 180.0° |
| C6 | C9 | C8 | N3 | 0.2° | 0.0° |
| C6 | C9 | C10 | H14 | 1.7° | 0.1° |
| C9 | C6 | N1 | H12 | 75.6° | 0.0° |
| N2 | C6 | C9 | C10 | 179.0° | 180.0° |
| N2 | C6 | C9 | C8 | 0.3° | 0.0° |
| C6 | N2 | C7 | N3 | 0.9° | 0.0° |
| C6 | N2 | C7 | H13 | 179.2° | 180.0° |
| N2 | C6 | N1 | H12 | 105.7° | 180.0° |
| C9 | C10 | C11 | H14 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 177.7° | 180.0° |
| C9 | C10 | C11 | N7 | 1.7° | 0.0° |
| C10 | C9 | C8 | N7 | 0.1° | 0.1° |
| C10 | C9 | C8 | N3 | 179.7° | 180.0° |
| C10 | C11 | C12 | C16 | 37.7° | 40.3° |
| C11 | C10 | C9 | C8 | 1.1° | 0.0° |
| C10 | C11 | C12 | N7 | 175.6° | 180.0° |
| C10 | C11 | C12 | C13 | 142.3° | 140.0° |
| C10 | C11 | N7 | C8 | 1.7° | 0.0° |
| C10 | C11 | N7 | H19 | 178.3° | 180.0° |
| N6 | C16 | C12 | H18 | 180.0° | 179.8° |
| N6 | C16 | C12 | C11 | 179.9° | 179.7° |
| N6 | C16 | C12 | C13 | 0.1° | 0.0° |
| C16 | N6 | N5 | C13 | 0.1° | 0.4° |
| C16 | N6 | N5 | C15 | 179.6° | 179.9° |
| C12 | C16 | N6 | N5 | 0.1° | 0.2° |
| C16 | C12 | C11 | C13 | 179.9° | 179.7° |
| C16 | C12 | C11 | N7 | 137.9° | 139.6° |
| C16 | C12 | C13 | N5 | 0.0° | 0.2° |
| C16 | C12 | C13 | C14 | 178.9° | 179.7° |
| N6 | N5 | C13 | C12 | 0.0° | 0.4° |
| N6 | N5 | C13 | C15 | 179.6° | 179.6° |
| N6 | N5 | C13 | C14 | 179.0° | 179.6° |
| N6 | N5 | C15 | H15 | 0.0° | 89.5° |
| N6 | N5 | C15 | H16 | 120.0° | 30.5° |
| N6 | N5 | C15 | H17 | 120.0° | 150.5° |
| N5 | N6 | C16 | H18 | 179.9° | 180.0° |
| C9 | C8 | N7 | C11 | 0.9° | 0.1° |
| C9 | C8 | N7 | N3 | 179.5° | 180.0° |
| C9 | C8 | N3 | C7 | 0.1° | 0.0° |
| C8 | C9 | C10 | H14 | 178.9° | 180.0° |
| C9 | C8 | N7 | H19 | 179.1° | 180.0° |
| N2 | C7 | N3 | C8 | 0.4° | 0.0° |
| N2 | C7 | N3 | H13 | 180.0° | 180.0° |
| C11 | C12 | C13 | N5 | 179.9° | 180.0° |
| C12 | C11 | N7 | C8 | 178.1° | 180.0° |
| C11 | C12 | C13 | C14 | 1.0° | 0.0° |
| C12 | C11 | C10 | H14 | 2.4° | 0.0° |
| C11 | C12 | C16 | H18 | 0.1° | 0.1° |
| C12 | C11 | N7 | H19 | 2.0° | 0.0° |
| N7 | C11 | C12 | C13 | 42.1° | 40.0° |
| C11 | N7 | C8 | H19 | 180.0° | 180.0° |
| C11 | N7 | C8 | N3 | 178.6° | 180.0° |
| N7 | C11 | C10 | H14 | 178.4° | 180.0° |
| C12 | C13 | N5 | C14 | 179.0° | 179.9° |
| C12 | C13 | N5 | C15 | 179.6° | 179.9° |
| C12 | C13 | C14 | N4 | 173.7° | 58.2° |
| C13 | C12 | C16 | H18 | 179.9° | 179.8° |
| N5 | C13 | C14 | N4 | 5.1° | 121.9° |
| C13 | N5 | C15 | H15 | 179.6° | 90.0° |
| C13 | N5 | C15 | H16 | 60.4° | 150.0° |
| C13 | N5 | C15 | H17 | 59.6° | 30.0° |
| C15 | N5 | C13 | C14 | 1.3° | 0.0° |
| N5 | C15 | H15 | H16 | 120.0° | 120.0° |
| N5 | C15 | H15 | H17 | 120.0° | 120.0° |
| N5 | C15 | H16 | H17 | 120.0° | 120.0° |
| N7 | C8 | N3 | C7 | 179.3° | 180.0° |
| C8 | N3 | C7 | H13 | 179.6° | 180.0° |
| N3 | C8 | N7 | H19 | 1.4° | 0.0° |
| H5 | C3 | H7 | H6 | 120.0° | 120.0° |
| H5 | C3 | C2 | H4 | 62.9° | 60.0° |
| H7 | C3 | C2 | H4 | 177.1° | 60.0° |
| H6 | C3 | C2 | H4 | 57.1° | 180.0° |
| H1 | C1 | H2 | H3 | 120.0° | 119.9° |
| H1 | C1 | C2 | H4 | 62.9° | 66.0° |
| H2 | C1 | C2 | H4 | 57.1° | 174.0° |
| H3 | C1 | C2 | H4 | 177.1° | 53.9° |
| H15 | C15 | H16 | H17 | 120.0° | 120.1° |
| H4 | C2 | C4 | H8 | 174.9° | 177.3° |
| H8 | C4 | C5 | H10 | 168.7° | 54.9° |
| H8 | C4 | C5 | H9 | 49.9° | 65.1° |
| H8 | C4 | N1 | H12 | 106.4° | 145.0° |
| H10 | C5 | O1 | H11 | 59.4° | 60.0° |
| H9 | C5 | O1 | H11 | 59.4° | 59.9° |
