A1CXW
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 | 1.53Å | |
| C2 | C4 | sing | 1.53Å | 1.55Å | |
| C5 | C4 | sing | 1.53Å | 1.54Å | |
| C5 | O1 | sing | 1.43Å | 1.42Å | |
| C4 | N1 | sing | 1.46Å | 1.46Å | |
| N1 | C6 | sing | 1.38Å | 1.39Å | |
| C6 | C9 | doub | 1.40Å | 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 |
| C15 | N5 | doub | 1.31Å | 1.33Å | Aromatic |
| C15 | C12 | sing | 1.41Å | 1.41Å | Aromatic |
| C9 | C8 | sing | 1.41Å | 1.41Å | Aromatic |
| N5 | N4 | sing | 1.40Å | 1.34Å | 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 | C13 | doub | 1.37Å | 1.38Å | Aromatic |
| C8 | N6 | sing | 1.37Å | 1.36Å | Aromatic |
| C8 | N3 | doub | 1.33Å | 1.35Å | Aromatic |
| N4 | C13 | sing | 1.35Å | 1.37Å | Aromatic |
| N4 | C14 | sing | 1.46Å | 1.44Å | |
| C7 | N3 | sing | 1.32Å | 1.32Å | Aromatic |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| 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 | H19 | 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 | H20 | 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 | 108.9° | 109.5° |
| C1 | C2 | C4 | 110.4° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C1 | C2 | H4 | 108.6° | 109.4° |
| C3 | C2 | C4 | 111.5° | 109.5° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C2 | C3 | H5 | 109.4° | 109.5° |
| C2 | C3 | H7 | 109.5° | 109.4° |
| C3 | C2 | H4 | 108.7° | 109.5° |
| C2 | C4 | C5 | 111.7° | 109.5° |
| C2 | C4 | N1 | 110.3° | 109.5° |
| C4 | C2 | H4 | 108.6° | 109.5° |
| C2 | C4 | H8 | 108.1° | 109.5° |
| C4 | C5 | O1 | 111.5° | 109.5° |
| C5 | C4 | N1 | 109.2° | 109.5° |
| C5 | C4 | H8 | 108.2° | 109.5° |
| C4 | C5 | H10 | 109.0° | 109.5° |
| C4 | C5 | H9 | 109.0° | 109.5° |
| O1 | C5 | H10 | 108.9° | 109.5° |
| O1 | C5 | H9 | 108.9° | 109.4° |
| C5 | O1 | H11 | 109.5° | 114.0° |
| C4 | N1 | C6 | 121.6° | 120.0° |
| N1 | C4 | H8 | 109.3° | 109.5° |
| C4 | N1 | H12 | 106.4° | 120.0° |
| N1 | C6 | C9 | 121.5° | 120.8° |
| N1 | C6 | N2 | 119.3° | 120.9° |
| C6 | N1 | H12 | 106.4° | 120.0° |
| C9 | C6 | N2 | 119.3° | 118.3° |
| C6 | C9 | C10 | 137.7° | 134.9° |
| C6 | C9 | C8 | 115.1° | 118.6° |
| C6 | N2 | C7 | 118.8° | 121.1° |
| C9 | C10 | C11 | 106.2° | 106.7° |
| C10 | C9 | C8 | 107.2° | 106.5° |
| C9 | C10 | H14 | 126.9° | 126.6° |
| C10 | C11 | C12 | 128.7° | 125.3° |
| C10 | C11 | N6 | 109.9° | 109.5° |
| C11 | C10 | H14 | 126.9° | 126.7° |
| N5 | C15 | C12 | 110.4° | 108.1° |
| C15 | N5 | N4 | 106.7° | 108.6° |
| N5 | C15 | H19 | 124.8° | 125.9° |
| C15 | C12 | C11 | 127.9° | 126.2° |
| C15 | C12 | C13 | 105.0° | 107.5° |
| C12 | C15 | H19 | 124.8° | 126.0° |
| C9 | C8 | N6 | 108.0° | 107.4° |
| C9 | C8 | N3 | 125.9° | 118.6° |
| N5 | N4 | C13 | 111.1° | 108.2° |
| N5 | N4 | C14 | 120.9° | 125.9° |
| N2 | C7 | N3 | 128.3° | 122.7° |
| N2 | C7 | H13 | 115.8° | 118.6° |
| C12 | C11 | N6 | 121.2° | 125.2° |
| C11 | C12 | C13 | 126.7° | 126.3° |
| C11 | N6 | C8 | 108.7° | 109.9° |
| C11 | N6 | H20 | 125.7° | 125.1° |
| C12 | C13 | N4 | 106.8° | 107.6° |
| C12 | C13 | H15 | 126.6° | 126.2° |
| N6 | C8 | N3 | 126.1° | 134.1° |
| C8 | N6 | H20 | 125.7° | 125.0° |
| C8 | N3 | C7 | 112.5° | 120.7° |
| C13 | N4 | C14 | 128.1° | 125.9° |
| N4 | C13 | H15 | 126.6° | 126.2° |
| N4 | C14 | H18 | 109.5° | 109.5° |
| N4 | C14 | H17 | 109.5° | 109.4° |
| N4 | C14 | H16 | 109.4° | 109.5° |
| N3 | C7 | H13 | 115.8° | 118.7° |
| H6 | C3 | H5 | 109.4° | 109.5° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H5 | C3 | H7 | 109.5° | 109.5° |
| H18 | C14 | H17 | 109.4° | 109.5° |
| H18 | C14 | H16 | 109.5° | 109.5° |
| H17 | C14 | H16 | 109.5° | 109.5° |
| H2 | C1 | H1 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H1 | C1 | H3 | 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 | 122.1° | 120.0° |
| C1 | C2 | C3 | H4 | 118.2° | 120.0° |
| C1 | C2 | C4 | H4 | 119.0° | 120.0° |
| C1 | C2 | C4 | C5 | 67.1° | 62.7° |
| C1 | C2 | C4 | N1 | 171.2° | 177.3° |
| C1 | C2 | C3 | H6 | 180.0° | 60.0° |
| C1 | C2 | C3 | H5 | 60.0° | 180.0° |
| C1 | C2 | C3 | H7 | 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° | 119.9° |
| C1 | C2 | C4 | H8 | 51.8° | 57.3° |
| C3 | C2 | C4 | H4 | 119.8° | 120.0° |
| C3 | C2 | C4 | C5 | 171.7° | 177.3° |
| C3 | C2 | C4 | N1 | 50.0° | 57.3° |
| C2 | C3 | H6 | H5 | 120.0° | 120.0° |
| C2 | C3 | H6 | H7 | 120.0° | 120.0° |
| C2 | C3 | H5 | H7 | 120.0° | 120.0° |
| C3 | C2 | C1 | H2 | 180.0° | 54.0° |
| C3 | C2 | C1 | H1 | 60.0° | 66.1° |
| C3 | C2 | C1 | H3 | 60.0° | 174.0° |
| C3 | C2 | C4 | H8 | 69.4° | 62.7° |
| C2 | C4 | C5 | N1 | 122.3° | 120.0° |
| C2 | C4 | C5 | H8 | 118.9° | 120.0° |
| C2 | C4 | C5 | O1 | 172.4° | 54.9° |
| C2 | C4 | N1 | H8 | 118.7° | 120.0° |
| C2 | C4 | N1 | C6 | 133.7° | 155.0° |
| C4 | C2 | C3 | H6 | 57.9° | 180.0° |
| C4 | C2 | C3 | H5 | 62.1° | 60.0° |
| C4 | C2 | C3 | H7 | 177.9° | 60.0° |
| C4 | C2 | C1 | H2 | 57.3° | 174.0° |
| C4 | C2 | C1 | H1 | 177.2° | 53.9° |
| C4 | C2 | C1 | H3 | 62.8° | 66.0° |
| C2 | C4 | C5 | H10 | 52.1° | 65.1° |
| C2 | C4 | C5 | H9 | 67.3° | 174.9° |
| C2 | C4 | N1 | H12 | 12.0° | 24.9° |
| C4 | C5 | O1 | H10 | 120.3° | 120.0° |
| C4 | C5 | O1 | H9 | 120.3° | 120.0° |
| C5 | C4 | N1 | H8 | 118.2° | 120.0° |
| C5 | C4 | N1 | C6 | 103.2° | 85.0° |
| C5 | C4 | C2 | H4 | 51.9° | 57.3° |
| C4 | C5 | H10 | H9 | 119.1° | 120.0° |
| C5 | C4 | N1 | H12 | 135.1° | 95.0° |
| C4 | C5 | O1 | H11 | 180.0° | 180.0° |
| O1 | C5 | C4 | N1 | 50.1° | 65.0° |
| O1 | C5 | C4 | H8 | 68.8° | 175.0° |
| O1 | C5 | H10 | H9 | 119.0° | 119.9° |
| C4 | N1 | C6 | H12 | 121.7° | 179.9° |
| C4 | N1 | C6 | C9 | 162.7° | 180.0° |
| C4 | N1 | C6 | N2 | 17.3° | 0.0° |
| N1 | C4 | C2 | H4 | 69.8° | 62.7° |
| N1 | C4 | C5 | H10 | 70.2° | 174.9° |
| N1 | C4 | C5 | H9 | 170.4° | 54.9° |
| N1 | C6 | C9 | N2 | 180.0° | 180.0° |
| N1 | C6 | C9 | C10 | 1.1° | 0.0° |
| N1 | C6 | C9 | C8 | 178.5° | 180.0° |
| N1 | C6 | N2 | C7 | 179.6° | 180.0° |
| C6 | N1 | C4 | H8 | 14.9° | 35.0° |
| C6 | C9 | C10 | C8 | 177.5° | 180.0° |
| C6 | C9 | C10 | C11 | 178.2° | 180.0° |
| C9 | C6 | N2 | C7 | 0.4° | 0.0° |
| C6 | C9 | C8 | N6 | 178.5° | 180.0° |
| C6 | C9 | C8 | N3 | 1.4° | 0.0° |
| C6 | C9 | C10 | H14 | 1.8° | 0.0° |
| C9 | C6 | N1 | H12 | 75.6° | 0.0° |
| N2 | C6 | C9 | C10 | 178.9° | 180.0° |
| N2 | C6 | C9 | C8 | 1.5° | 0.0° |
| C6 | N2 | C7 | N3 | 1.2° | 0.0° |
| C6 | N2 | C7 | H13 | 178.8° | 179.9° |
| N2 | C6 | N1 | H12 | 104.4° | 180.0° |
| C9 | C10 | C11 | H14 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 175.7° | 180.0° |
| C9 | C10 | C11 | N6 | 0.7° | 0.0° |
| C10 | C9 | C8 | N6 | 0.4° | 0.0° |
| C10 | C9 | C8 | N3 | 179.5° | 180.0° |
| C10 | C11 | C12 | C15 | 26.1° | 0.3° |
| C11 | C10 | C9 | C8 | 0.7° | 0.0° |
| C10 | C11 | C12 | N6 | 174.4° | 180.0° |
| C10 | C11 | C12 | C13 | 146.4° | 180.0° |
| C10 | C11 | N6 | C8 | 0.5° | 0.0° |
| C10 | C11 | N6 | H20 | 179.5° | 180.0° |
| N5 | C15 | C12 | H19 | 180.0° | 179.7° |
| N5 | C15 | C12 | C11 | 175.5° | 179.7° |
| N5 | C15 | C12 | C13 | 1.8° | 0.0° |
| C15 | N5 | N4 | C13 | 0.6° | 0.4° |
| C15 | N5 | N4 | C14 | 178.8° | 180.0° |
| C12 | C15 | N5 | N4 | 1.5° | 0.3° |
| C15 | C12 | C11 | C13 | 172.5° | 179.7° |
| C15 | C12 | C11 | N6 | 159.5° | 179.6° |
| C15 | C12 | C13 | N4 | 1.3° | 0.3° |
| C15 | C12 | C13 | H15 | 178.7° | 179.7° |
| C9 | C8 | N6 | C11 | 0.1° | 0.0° |
| C9 | C8 | N6 | N3 | 179.9° | 180.0° |
| C9 | C8 | N3 | C7 | 0.0° | 0.0° |
| C8 | C9 | C10 | H14 | 179.3° | 180.0° |
| C9 | C8 | N6 | H20 | 179.9° | 180.0° |
| N5 | N4 | C13 | C12 | 0.5° | 0.4° |
| N5 | N4 | C13 | C14 | 178.1° | 179.6° |
| N5 | N4 | C14 | H18 | 0.0° | 89.5° |
| N5 | N4 | C14 | H17 | 120.0° | 30.5° |
| N5 | N4 | C14 | H16 | 120.0° | 150.5° |
| N5 | N4 | C13 | H15 | 179.5° | 179.5° |
| N4 | N5 | C15 | H19 | 178.6° | 180.0° |
| N2 | C7 | N3 | C8 | 1.4° | 0.0° |
| N2 | C7 | N3 | H13 | 180.0° | 179.9° |
| C12 | C11 | N6 | C8 | 175.9° | 180.0° |
| C11 | C12 | C13 | N4 | 175.2° | 180.0° |
| C12 | C11 | C10 | H14 | 4.3° | 0.0° |
| C11 | C12 | C13 | H15 | 4.8° | 0.0° |
| C11 | C12 | C15 | H19 | 4.5° | 0.0° |
| C12 | C11 | N6 | H20 | 4.1° | 0.1° |
| N6 | C11 | C12 | C13 | 28.0° | 0.0° |
| C11 | N6 | C8 | H20 | 180.0° | 179.9° |
| C11 | N6 | C8 | N3 | 180.0° | 180.0° |
| N6 | C11 | C10 | H14 | 179.2° | 180.0° |
| C12 | C13 | N4 | H15 | 180.0° | 180.0° |
| C12 | C13 | N4 | C14 | 177.5° | 180.0° |
| C13 | C12 | C15 | H19 | 178.3° | 179.7° |
| N6 | C8 | N3 | C7 | 179.8° | 180.0° |
| C8 | N3 | C7 | H13 | 178.6° | 179.9° |
| N3 | C8 | N6 | H20 | 0.0° | 0.0° |
| C13 | N4 | C14 | H18 | 177.9° | 90.0° |
| C13 | N4 | C14 | H17 | 62.1° | 150.0° |
| C13 | N4 | C14 | H16 | 57.9° | 30.0° |
| N4 | C14 | H18 | H17 | 120.0° | 120.0° |
| N4 | C14 | H18 | H16 | 120.0° | 120.0° |
| N4 | C14 | H17 | H16 | 120.0° | 120.0° |
| C14 | N4 | C13 | H15 | 2.4° | 0.1° |
| H6 | C3 | H5 | H7 | 120.0° | 120.0° |
| H6 | C3 | C2 | H4 | 61.8° | 60.0° |
| H5 | C3 | C2 | H4 | 178.2° | 60.0° |
| H7 | C3 | C2 | H4 | 58.2° | 180.0° |
| H18 | C14 | H17 | H16 | 120.0° | 120.0° |
| H2 | C1 | H1 | H3 | 120.0° | 120.0° |
| H2 | C1 | C2 | H4 | 61.7° | 66.0° |
| H1 | C1 | C2 | H4 | 58.2° | 174.0° |
| H3 | C1 | C2 | H4 | 178.2° | 54.1° |
| H4 | C2 | C4 | H8 | 170.8° | 177.3° |
| H8 | C4 | C5 | H10 | 170.9° | 54.9° |
| H8 | C4 | C5 | H9 | 51.5° | 65.1° |
| H8 | C4 | N1 | H12 | 106.8° | 145.0° |
| H10 | C5 | O1 | H11 | 59.7° | 59.9° |
| H9 | C5 | O1 | H11 | 59.7° | 60.0° |
