A1CXM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | N1 | sing | 1.33Å | 1.33Å | Aromatic |
| C2 | C6 | sing | 1.51Å | 1.50Å | |
| N1 | C3 | doub | 1.32Å | 1.33Å | Aromatic |
| C3 | N2 | sing | 1.33Å | 1.32Å | Aromatic |
| C3 | N4 | sing | 1.38Å | 1.38Å | |
| N2 | C4 | doub | 1.33Å | 1.33Å | Aromatic |
| C4 | N3 | sing | 1.39Å | 1.38Å | |
| N3 | C5 | sing | 1.47Å | 1.46Å | |
| N4 | C7 | sing | 1.40Å | 1.40Å | |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | F | sing | 1.35Å | 1.34Å | |
| C9 | C10 | doub | 1.41Å | 1.40Å | Aromatic |
| C9 | C15 | sing | 1.48Å | 1.49Å | |
| C10 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | O | sing | 1.36Å | 1.35Å | |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C14 | sing | 1.52Å | 1.52Å | |
| O | C13 | sing | 1.44Å | 1.44Å | |
| C13 | C14 | sing | 1.55Å | 1.55Å | |
| C15 | C16 | sing | 1.50Å | 1.51Å | |
| C15 | C20 | doub | 1.31Å | 1.33Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C18 | N5 | sing | 1.47Å | 1.47Å | |
| N5 | C19 | sing | 1.47Å | 1.48Å | |
| C19 | C20 | sing | 1.50Å | 1.51Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H24 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å | |
| N4 | H9 | sing | 0.97Å | 1.00Å | |
| N5 | H21 | sing | 1.01Å | 1.00Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C4 | 117.8° | 118.5° |
| C1 | C2 | N1 | 118.5° | 119.3° |
| C1 | C2 | C6 | 121.9° | 120.4° |
| C2 | C1 | H1 | 121.1° | 120.7° |
| C1 | C4 | N2 | 120.5° | 119.0° |
| C1 | C4 | N3 | 120.3° | 120.5° |
| C4 | C1 | H1 | 121.1° | 120.7° |
| N1 | C2 | C6 | 119.6° | 120.3° |
| C2 | N1 | C3 | 121.9° | 120.9° |
| C2 | C6 | H6 | 109.5° | 109.5° |
| C2 | C6 | H7 | 109.5° | 109.5° |
| C2 | C6 | H8 | 109.5° | 109.4° |
| N1 | C3 | N2 | 121.5° | 121.6° |
| N1 | C3 | N4 | 116.9° | 119.2° |
| N2 | C3 | N4 | 121.6° | 119.2° |
| C3 | N2 | C4 | 119.7° | 120.6° |
| C3 | N4 | C7 | 127.3° | 120.0° |
| C3 | N4 | H9 | 116.3° | 120.0° |
| N2 | C4 | N3 | 119.2° | 120.5° |
| C4 | N3 | C5 | 119.4° | 120.0° |
| C4 | N3 | H2 | 106.9° | 120.0° |
| C5 | N3 | H2 | 106.9° | 120.0° |
| N3 | C5 | H3 | 109.5° | 109.5° |
| N3 | C5 | H4 | 109.5° | 109.4° |
| N3 | C5 | H5 | 109.5° | 109.5° |
| N4 | C7 | C8 | 116.1° | 120.1° |
| N4 | C7 | C12 | 124.3° | 120.2° |
| C7 | N4 | H9 | 116.4° | 120.0° |
| C8 | C7 | C12 | 119.6° | 119.7° |
| C7 | C8 | C9 | 121.5° | 120.1° |
| C7 | C8 | F | 116.8° | 119.9° |
| C7 | C12 | C11 | 119.5° | 120.3° |
| C7 | C12 | H10 | 120.3° | 119.8° |
| C9 | C8 | F | 121.7° | 120.0° |
| C8 | C9 | C10 | 118.5° | 120.0° |
| C8 | C9 | C15 | 121.7° | 120.0° |
| C10 | C9 | C15 | 119.8° | 120.0° |
| C9 | C10 | C11 | 119.9° | 118.9° |
| C9 | C10 | O | 127.3° | 129.8° |
| C9 | C15 | C16 | 116.6° | 117.9° |
| C9 | C15 | C20 | 118.5° | 118.0° |
| C11 | C10 | O | 112.8° | 111.3° |
| C10 | C11 | C12 | 121.1° | 121.0° |
| C10 | C11 | C14 | 107.7° | 107.0° |
| C10 | O | C13 | 110.0° | 109.2° |
| C12 | C11 | C14 | 131.3° | 132.0° |
| C11 | C12 | H10 | 120.3° | 119.9° |
| C11 | C14 | C13 | 102.6° | 102.0° |
| C11 | C14 | H13 | 111.2° | 110.9° |
| C11 | C14 | H14 | 111.2° | 111.0° |
| O | C13 | C14 | 106.0° | 102.7° |
| O | C13 | H11 | 110.3° | 110.8° |
| O | C13 | H12 | 110.4° | 110.9° |
| C14 | C13 | H11 | 110.4° | 110.8° |
| C13 | C14 | H13 | 111.2° | 110.9° |
| C14 | C13 | H12 | 110.3° | 110.8° |
| C13 | C14 | H14 | 111.2° | 110.9° |
| C16 | C15 | C20 | 125.0° | 124.1° |
| C15 | C16 | C17 | 113.1° | 110.7° |
| C15 | C16 | H15 | 108.5° | 109.2° |
| C15 | C16 | H16 | 108.6° | 109.2° |
| C15 | C20 | C19 | 125.5° | 123.5° |
| C15 | C20 | H24 | 117.3° | 118.2° |
| C16 | C17 | C18 | 112.0° | 108.3° |
| C16 | C17 | H17 | 108.8° | 109.7° |
| C16 | C17 | H18 | 108.8° | 109.7° |
| C17 | C16 | H15 | 108.6° | 109.2° |
| C17 | C16 | H16 | 108.6° | 109.2° |
| C17 | C18 | N5 | 112.3° | 109.9° |
| C18 | C17 | H17 | 108.9° | 109.7° |
| C18 | C17 | H18 | 108.9° | 109.7° |
| C17 | C18 | H19 | 108.7° | 109.4° |
| C17 | C18 | H20 | 108.8° | 109.4° |
| C18 | N5 | C19 | 111.9° | 109.4° |
| N5 | C18 | H19 | 108.7° | 109.3° |
| N5 | C18 | H20 | 108.7° | 109.4° |
| C18 | N5 | H21 | 108.8° | 111.0° |
| N5 | C19 | C20 | 111.8° | 110.8° |
| N5 | C19 | H22 | 108.9° | 109.2° |
| N5 | C19 | H23 | 108.9° | 109.2° |
| C19 | N5 | H21 | 108.8° | 111.0° |
| C19 | C20 | H24 | 117.2° | 118.3° |
| C20 | C19 | H22 | 108.9° | 109.2° |
| C20 | C19 | H23 | 108.9° | 109.2° |
| H3 | C5 | H4 | 109.5° | 109.5° |
| H3 | C5 | H5 | 109.5° | 109.5° |
| H4 | C5 | H5 | 109.5° | 109.5° |
| H6 | C6 | H7 | 109.4° | 109.5° |
| H6 | C6 | H8 | 109.4° | 109.5° |
| H7 | C6 | H8 | 109.5° | 109.5° |
| H11 | C13 | H12 | 109.4° | 110.7° |
| H17 | C17 | H18 | 109.4° | 109.7° |
| H13 | C14 | H14 | 109.4° | 110.8° |
| H15 | C16 | H16 | 109.5° | 109.2° |
| H19 | C18 | H20 | 109.5° | 109.4° |
| H22 | C19 | H23 | 109.5° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C4 | H1 | 180.0° | 179.9° |
| C1 | C2 | N1 | C6 | 179.5° | 180.0° |
| C1 | C2 | N1 | C3 | 0.6° | 0.0° |
| C2 | C1 | C4 | N2 | 0.9° | 0.0° |
| C2 | C1 | C4 | N3 | 179.7° | 180.0° |
| C1 | C2 | C6 | H6 | 179.5° | 90.0° |
| C1 | C2 | C6 | H7 | 60.5° | 150.0° |
| C1 | C2 | C6 | H8 | 59.5° | 30.0° |
| C4 | C1 | C2 | N1 | 0.8° | 0.0° |
| C4 | C1 | C2 | C6 | 179.8° | 179.9° |
| C1 | C4 | N2 | C3 | 0.7° | 0.0° |
| C1 | C4 | N2 | N3 | 178.9° | 180.0° |
| C1 | C4 | N3 | C5 | 176.8° | 0.0° |
| C1 | C4 | N3 | H2 | 55.5° | 180.0° |
| C2 | N1 | C3 | N2 | 0.4° | 0.0° |
| C2 | N1 | C3 | N4 | 179.8° | 180.0° |
| N1 | C2 | C6 | H6 | 0.0° | 90.0° |
| N1 | C2 | C6 | H7 | 120.0° | 30.0° |
| N1 | C2 | C6 | H8 | 120.0° | 150.0° |
| N1 | C2 | C1 | H1 | 179.2° | 180.0° |
| C6 | C2 | N1 | C3 | 180.0° | 179.9° |
| C2 | C6 | H6 | H7 | 120.0° | 120.0° |
| C2 | C6 | H6 | H8 | 120.0° | 120.0° |
| C2 | C6 | H7 | H8 | 120.0° | 120.0° |
| C6 | C2 | C1 | H1 | 0.2° | 0.0° |
| N1 | C3 | N2 | N4 | 179.8° | 180.0° |
| N1 | C3 | N2 | C4 | 0.5° | 0.0° |
| N1 | C3 | N4 | C7 | 174.7° | 173.9° |
| N1 | C3 | N4 | H9 | 5.3° | 6.1° |
| C3 | N2 | C4 | N3 | 179.6° | 180.0° |
| N2 | C3 | N4 | C7 | 5.2° | 6.1° |
| N2 | C3 | N4 | H9 | 174.8° | 173.9° |
| N4 | C3 | N2 | C4 | 179.7° | 180.0° |
| C3 | N4 | C7 | H9 | 180.0° | 180.0° |
| C3 | N4 | C7 | C8 | 155.1° | 149.0° |
| C3 | N4 | C7 | C12 | 26.6° | 31.4° |
| N2 | C4 | N3 | C5 | 2.0° | 180.0° |
| N2 | C4 | N3 | H2 | 123.4° | 0.0° |
| N2 | C4 | C1 | H1 | 179.1° | 180.0° |
| C4 | N3 | C5 | H2 | 121.4° | 180.0° |
| C4 | N3 | C5 | H3 | 180.0° | 60.0° |
| C4 | N3 | C5 | H4 | 60.0° | 180.0° |
| C4 | N3 | C5 | H5 | 60.0° | 60.0° |
| N3 | C4 | C1 | H1 | 0.3° | 0.1° |
| N3 | C5 | H3 | H4 | 120.0° | 119.9° |
| N3 | C5 | H3 | H5 | 120.0° | 120.0° |
| N3 | C5 | H4 | H5 | 120.0° | 120.0° |
| N4 | C7 | C8 | C12 | 178.3° | 179.7° |
| N4 | C7 | C8 | C9 | 179.0° | 179.8° |
| N4 | C7 | C8 | F | 1.5° | 0.1° |
| N4 | C7 | C12 | C11 | 179.4° | 179.7° |
| N4 | C7 | C12 | H10 | 0.6° | 0.3° |
| C7 | C8 | C9 | F | 179.5° | 180.0° |
| C7 | C8 | C9 | C10 | 0.1° | 0.0° |
| C7 | C8 | C9 | C15 | 179.9° | 180.0° |
| C8 | C7 | C12 | C11 | 1.3° | 0.0° |
| C8 | C7 | C12 | H10 | 178.7° | 180.0° |
| C8 | C7 | N4 | H9 | 24.8° | 31.0° |
| C12 | C7 | C8 | C9 | 0.7° | 0.2° |
| C12 | C7 | C8 | F | 179.8° | 179.8° |
| C7 | C12 | C11 | C10 | 1.3° | 0.3° |
| C7 | C12 | C11 | H10 | 180.0° | 180.0° |
| C7 | C12 | C11 | C14 | 180.0° | 179.1° |
| C12 | C7 | N4 | H9 | 153.4° | 148.7° |
| C8 | C9 | C10 | C15 | 179.9° | 180.0° |
| C8 | C9 | C10 | C11 | 0.1° | 0.3° |
| C8 | C9 | C10 | O | 179.8° | 179.4° |
| C8 | C9 | C15 | C16 | 46.9° | 90.0° |
| C8 | C9 | C15 | C20 | 133.6° | 90.3° |
| F | C8 | C9 | C10 | 179.5° | 180.0° |
| F | C8 | C9 | C15 | 0.4° | 0.0° |
| C9 | C10 | C11 | O | 179.7° | 179.8° |
| C9 | C10 | C11 | C12 | 0.7° | 0.5° |
| C9 | C10 | C11 | C14 | 179.7° | 179.1° |
| C9 | C10 | O | C13 | 174.0° | 161.2° |
| C10 | C9 | C15 | C16 | 133.2° | 90.0° |
| C10 | C9 | C15 | C20 | 46.3° | 89.7° |
| C15 | C9 | C10 | C11 | 179.9° | 179.7° |
| C15 | C9 | C10 | O | 0.2° | 0.6° |
| C9 | C15 | C16 | C20 | 179.5° | 179.7° |
| C9 | C15 | C16 | C17 | 158.6° | 149.9° |
| C9 | C15 | C20 | C19 | 179.5° | 175.5° |
| C9 | C15 | C20 | H24 | 0.5° | 4.6° |
| C9 | C15 | C16 | H15 | 80.8° | 29.6° |
| C9 | C15 | C16 | H16 | 38.1° | 89.7° |
| C10 | C11 | C12 | C14 | 178.7° | 179.5° |
| C11 | C10 | O | C13 | 5.7° | 19.1° |
| C10 | C11 | C14 | C13 | 6.0° | 15.3° |
| C10 | C11 | C12 | H10 | 178.7° | 179.7° |
| C10 | C11 | C14 | H13 | 112.9° | 102.8° |
| C10 | C11 | C14 | H14 | 124.9° | 133.5° |
| O | C10 | C11 | C12 | 179.5° | 179.3° |
| O | C10 | C11 | C14 | 0.6° | 1.1° |
| C10 | O | C13 | C14 | 9.3° | 27.7° |
| C10 | O | C13 | H11 | 110.2° | 146.1° |
| C10 | O | C13 | H12 | 128.8° | 90.6° |
| C12 | C11 | C14 | C13 | 175.2° | 164.2° |
| C12 | C11 | C14 | H13 | 65.9° | 77.7° |
| C12 | C11 | C14 | H14 | 56.3° | 46.0° |
| C11 | C14 | C13 | O | 9.0° | 25.2° |
| C11 | C14 | C13 | H13 | 118.9° | 118.2° |
| C11 | C14 | C13 | H14 | 118.9° | 118.2° |
| C11 | C14 | C13 | H11 | 110.4° | 143.6° |
| C14 | C11 | C12 | H10 | 0.0° | 0.8° |
| C11 | C14 | H13 | H14 | 123.2° | 123.7° |
| C11 | C14 | C13 | H12 | 128.5° | 93.2° |
| O | C13 | C14 | H11 | 119.4° | 118.3° |
| O | C13 | C14 | H12 | 119.5° | 118.4° |
| O | C13 | H11 | H12 | 121.6° | 123.4° |
| O | C13 | C14 | H13 | 109.9° | 92.9° |
| O | C13 | C14 | H14 | 127.9° | 143.5° |
| C14 | C13 | H11 | H12 | 121.6° | 123.3° |
| C13 | C14 | H13 | H14 | 123.2° | 123.7° |
| C15 | C16 | C17 | H15 | 120.5° | 120.3° |
| C15 | C16 | C17 | H16 | 120.5° | 120.3° |
| C15 | C16 | C17 | C18 | 80.3° | 89.2° |
| C16 | C15 | C20 | C19 | 0.1° | 4.2° |
| C15 | C16 | C17 | H17 | 159.3° | 30.6° |
| C15 | C16 | C17 | H18 | 40.0° | 151.1° |
| C16 | C15 | C20 | H24 | 179.9° | 175.7° |
| C15 | C16 | H15 | H16 | 118.3° | 119.4° |
| C20 | C15 | C16 | C17 | 20.9° | 29.8° |
| C15 | C20 | C19 | N5 | 49.9° | 51.4° |
| C15 | C20 | C19 | H24 | 180.0° | 179.9° |
| C20 | C15 | C16 | H15 | 99.7° | 150.1° |
| C20 | C15 | C16 | H16 | 141.4° | 90.6° |
| C15 | C20 | C19 | H22 | 170.3° | 171.8° |
| C15 | C20 | C19 | H23 | 70.4° | 68.8° |
| C16 | C17 | C18 | H17 | 120.4° | 119.8° |
| C16 | C17 | C18 | H18 | 120.4° | 119.7° |
| C16 | C17 | C18 | N5 | 61.1° | 60.6° |
| C16 | C17 | H17 | H18 | 118.8° | 120.5° |
| C17 | C16 | H15 | H16 | 118.4° | 119.4° |
| C16 | C17 | C18 | H19 | 59.3° | 179.4° |
| C16 | C17 | C18 | H20 | 178.5° | 59.6° |
| C17 | C18 | N5 | H19 | 120.4° | 120.1° |
| C17 | C18 | N5 | H20 | 120.4° | 120.2° |
| C17 | C18 | N5 | C19 | 28.4° | 33.0° |
| C18 | C17 | H17 | H18 | 118.9° | 120.5° |
| C18 | C17 | C16 | H15 | 40.2° | 150.5° |
| C18 | C17 | C16 | H16 | 159.1° | 31.1° |
| C17 | C18 | H19 | H20 | 118.7° | 119.8° |
| C17 | C18 | N5 | H21 | 91.9° | 155.9° |
| C18 | N5 | C19 | H21 | 120.4° | 122.9° |
| C18 | N5 | C19 | C20 | 87.2° | 93.2° |
| N5 | C18 | C17 | H17 | 178.5° | 59.2° |
| N5 | C18 | C17 | H18 | 59.2° | 179.7° |
| N5 | C18 | H19 | H20 | 118.7° | 119.8° |
| C18 | N5 | C19 | H22 | 152.5° | 146.4° |
| C18 | N5 | C19 | H23 | 33.2° | 27.1° |
| N5 | C19 | C20 | H22 | 120.3° | 120.3° |
| N5 | C19 | C20 | H23 | 120.3° | 120.3° |
| N5 | C19 | C20 | H24 | 130.1° | 128.5° |
| C19 | N5 | C18 | H19 | 148.9° | 87.1° |
| C19 | N5 | C18 | H20 | 92.0° | 153.2° |
| N5 | C19 | H22 | H23 | 118.9° | 119.3° |
| C20 | C19 | H22 | H23 | 119.0° | 119.4° |
| C20 | C19 | N5 | H21 | 33.2° | 143.9° |
| H2 | N3 | C5 | H3 | 58.6° | 120.0° |
| H2 | N3 | C5 | H4 | 178.6° | 0.0° |
| H2 | N3 | C5 | H5 | 61.4° | 120.0° |
| H3 | C5 | H4 | H5 | 120.0° | 120.0° |
| H6 | C6 | H7 | H8 | 120.0° | 120.0° |
| H11 | C13 | C14 | H13 | 130.6° | 25.4° |
| H11 | C13 | C14 | H14 | 8.5° | 98.2° |
| H17 | C17 | C16 | H15 | 80.2° | 89.7° |
| H17 | C17 | C16 | H16 | 38.7° | 150.9° |
| H17 | C17 | C18 | H19 | 61.1° | 60.9° |
| H17 | C17 | C18 | H20 | 58.1° | 179.4° |
| H18 | C17 | C16 | H15 | 160.6° | 30.8° |
| H18 | C17 | C16 | H16 | 80.5° | 88.6° |
| H18 | C17 | C18 | H19 | 179.7° | 59.7° |
| H18 | C17 | C18 | H20 | 61.2° | 60.1° |
| H24 | C20 | C19 | H22 | 9.7° | 8.2° |
| H24 | C20 | C19 | H23 | 109.6° | 111.2° |
| H13 | C14 | C13 | H12 | 9.6° | 148.7° |
| H19 | C18 | N5 | H21 | 28.5° | 35.8° |
| H20 | C18 | N5 | H21 | 147.7° | 84.0° |
| H22 | C19 | N5 | H21 | 87.2° | 23.6° |
| H23 | C19 | N5 | H21 | 153.5° | 95.8° |
| H12 | C13 | C14 | H14 | 112.6° | 25.0° |
