A1CTN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| CL1 | C25 | sing | 1.74Å | 1.73Å | |
| C19 | C20 | sing | 1.51Å | 1.51Å | |
| C19 | C18 | sing | 1.40Å | 1.34Å | Aromatic |
| C24 | C18 | doub | 1.40Å | 1.40Å | Aromatic |
| C24 | N3 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C18 | N5 | sing | 1.36Å | 1.37Å | Aromatic |
| C25 | C2 | doub | 1.38Å | 1.37Å | Aromatic |
| C25 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| N3 | C16 | sing | 1.46Å | 1.45Å | |
| N3 | C17 | sing | 1.37Å | 1.35Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.51Å | 1.51Å | |
| N2 | C15 | sing | 1.35Å | 1.33Å | |
| N2 | C14 | sing | 1.40Å | 1.41Å | |
| N5 | C17 | doub | 1.31Å | 1.29Å | Aromatic |
| C15 | O2 | doub | 1.21Å | 1.23Å | |
| C14 | C13 | doub | 1.39Å | 1.37Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | N4 | sing | 1.38Å | 1.34Å | |
| C3 | C4 | sing | 1.48Å | 1.49Å | |
| C3 | C12 | doub | 1.40Å | 1.40Å | Aromatic |
| C11 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| O1 | C4 | doub | 1.22Å | 1.24Å | |
| C8 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | N1 | sing | 1.35Å | 1.31Å | |
| C13 | C12 | sing | 1.38Å | 1.37Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.51Å | 1.51Å | |
| N1 | C5 | sing | 1.46Å | 1.45Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| N2 | H14 | sing | 0.97Å | 1.00Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| N4 | H18 | sing | 0.97Å | 1.00Å | |
| N4 | H17 | sing | 0.97Å | 1.00Å | |
| C20 | H19 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H22 | sing | 1.08Å | 1.08Å | |
| C22 | H23 | sing | 1.08Å | 1.08Å | |
| C23 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C22 | C23 | 120.7° | 120.5° |
| C22 | C21 | C19 | 124.7° | 120.5° |
| C22 | C21 | H22 | 117.6° | 119.8° |
| C21 | C22 | H23 | 119.6° | 119.8° |
| C22 | C23 | C24 | 113.7° | 119.9° |
| C23 | C22 | H23 | 119.7° | 119.7° |
| C22 | C23 | H24 | 123.1° | 120.1° |
| C21 | C19 | C20 | 125.4° | 120.1° |
| C21 | C19 | C18 | 114.8° | 119.8° |
| C19 | C21 | H22 | 117.7° | 119.7° |
| C23 | C24 | C18 | 124.1° | 119.9° |
| C23 | C24 | N3 | 134.3° | 133.9° |
| C24 | C23 | H24 | 123.2° | 120.0° |
| CL1 | C25 | C2 | 119.3° | 120.0° |
| CL1 | C25 | C14 | 118.2° | 120.0° |
| C20 | C19 | C18 | 119.7° | 120.1° |
| C19 | C20 | H19 | 109.5° | 109.5° |
| C19 | C20 | H20 | 109.4° | 109.5° |
| C19 | C20 | H21 | 109.5° | 109.5° |
| C19 | C18 | C24 | 121.9° | 119.5° |
| C19 | C18 | N5 | 127.0° | 133.4° |
| C18 | C24 | N3 | 101.5° | 106.1° |
| C24 | C18 | N5 | 111.0° | 107.1° |
| C24 | N3 | C16 | 127.6° | 126.4° |
| C24 | N3 | C17 | 110.1° | 107.3° |
| C1 | C2 | C25 | 122.3° | 120.0° |
| C1 | C2 | C3 | 120.5° | 120.1° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C18 | N5 | C17 | 106.5° | 109.6° |
| C2 | C25 | C14 | 122.6° | 120.0° |
| C25 | C2 | C3 | 117.0° | 119.9° |
| C25 | C14 | N2 | 119.3° | 119.9° |
| C25 | C14 | C13 | 119.9° | 120.2° |
| C16 | N3 | C17 | 122.3° | 126.4° |
| N3 | C16 | C15 | 109.4° | 109.5° |
| N3 | C16 | H16 | 109.5° | 109.5° |
| N3 | C16 | H15 | 109.5° | 109.5° |
| N3 | C17 | N5 | 110.9° | 109.9° |
| N3 | C17 | N4 | 124.3° | 125.0° |
| C2 | C3 | C4 | 122.6° | 120.1° |
| C2 | C3 | C12 | 120.8° | 119.9° |
| C16 | C15 | N2 | 115.9° | 120.0° |
| C16 | C15 | O2 | 121.3° | 120.0° |
| C15 | C16 | H16 | 109.5° | 109.4° |
| C15 | C16 | H15 | 109.5° | 109.4° |
| C15 | N2 | C14 | 124.0° | 120.0° |
| N2 | C15 | O2 | 122.8° | 120.0° |
| C15 | N2 | H14 | 118.0° | 120.0° |
| N2 | C14 | C13 | 120.7° | 120.0° |
| C14 | N2 | H14 | 118.0° | 120.0° |
| N5 | C17 | N4 | 124.8° | 125.1° |
| C14 | C13 | C12 | 119.2° | 120.1° |
| C14 | C13 | H13 | 120.4° | 119.9° |
| C9 | C10 | C11 | 119.6° | 120.0° |
| C10 | C9 | C8 | 119.6° | 120.0° |
| C10 | C9 | H9 | 120.2° | 120.0° |
| C9 | C10 | H10 | 120.2° | 120.0° |
| C10 | C11 | C6 | 121.1° | 120.0° |
| C11 | C10 | H10 | 120.2° | 120.0° |
| C10 | C11 | H11 | 119.4° | 120.0° |
| C9 | C8 | C7 | 120.7° | 120.0° |
| C9 | C8 | H8 | 119.7° | 120.0° |
| C8 | C9 | H9 | 120.2° | 120.0° |
| C17 | N4 | H18 | 109.5° | 120.0° |
| C17 | N4 | H17 | 109.5° | 120.0° |
| C4 | C3 | C12 | 116.3° | 120.0° |
| C3 | C4 | O1 | 121.4° | 120.0° |
| C3 | C4 | N1 | 115.9° | 120.0° |
| C3 | C12 | C13 | 120.6° | 119.9° |
| C3 | C12 | H12 | 119.7° | 120.0° |
| C11 | C6 | C7 | 118.5° | 120.0° |
| C11 | C6 | C5 | 120.8° | 120.0° |
| C6 | C11 | H11 | 119.4° | 120.0° |
| O1 | C4 | N1 | 122.4° | 120.0° |
| C8 | C7 | C6 | 120.4° | 120.0° |
| C8 | C7 | H7 | 119.8° | 120.0° |
| C7 | C8 | H8 | 119.7° | 120.0° |
| C4 | N1 | C5 | 122.1° | 120.0° |
| C4 | N1 | H4 | 119.0° | 120.1° |
| C13 | C12 | H12 | 119.7° | 120.0° |
| C12 | C13 | H13 | 120.4° | 120.0° |
| C7 | C6 | C5 | 120.6° | 120.0° |
| C6 | C7 | H7 | 119.8° | 120.0° |
| C6 | C5 | N1 | 109.4° | 109.5° |
| C6 | C5 | H6 | 109.5° | 109.4° |
| C6 | C5 | H5 | 109.5° | 109.5° |
| C5 | N1 | H4 | 119.0° | 119.9° |
| N1 | C5 | H6 | 109.5° | 109.5° |
| N1 | C5 | H5 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.4° | 109.4° |
| H6 | C5 | H5 | 109.5° | 109.5° |
| H16 | C16 | H15 | 109.5° | 109.4° |
| H18 | N4 | H17 | 109.5° | 120.0° |
| H19 | C20 | H20 | 109.5° | 109.4° |
| H19 | C20 | H21 | 109.5° | 109.5° |
| H20 | C20 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C22 | C23 | H23 | 180.0° | 180.0° |
| C22 | C21 | C19 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.1° | 0.2° |
| C22 | C21 | C19 | C20 | 176.1° | 180.0° |
| C22 | C21 | C19 | C18 | 0.0° | 0.0° |
| C21 | C22 | C23 | H24 | 179.9° | 180.0° |
| C23 | C22 | C21 | C19 | 1.0° | 0.0° |
| C22 | C23 | C24 | H24 | 180.0° | 179.8° |
| C22 | C23 | C24 | C18 | 1.6° | 0.5° |
| C22 | C23 | C24 | N3 | 179.9° | 179.6° |
| C23 | C22 | C21 | H22 | 179.0° | 180.0° |
| C21 | C19 | C20 | C18 | 175.9° | 180.0° |
| C21 | C19 | C18 | C24 | 1.7° | 0.3° |
| C21 | C19 | C18 | N5 | 179.2° | 180.0° |
| C21 | C19 | C20 | H19 | 92.3° | 90.0° |
| C21 | C19 | C20 | H20 | 147.7° | 30.0° |
| C21 | C19 | C20 | H21 | 27.7° | 150.0° |
| C19 | C21 | C22 | H23 | 179.0° | 180.0° |
| C23 | C24 | C18 | C19 | 2.7° | 0.5° |
| C23 | C24 | C18 | N3 | 178.9° | 179.3° |
| C23 | C24 | C18 | N5 | 179.5° | 179.7° |
| C23 | C24 | N3 | C16 | 1.1° | 0.7° |
| C23 | C24 | N3 | C17 | 179.4° | 179.5° |
| C24 | C23 | C22 | H23 | 179.9° | 179.8° |
| CL1 | C25 | C2 | C1 | 3.5° | 0.0° |
| CL1 | C25 | C2 | C14 | 179.8° | 179.8° |
| CL1 | C25 | C2 | C3 | 178.3° | 179.7° |
| CL1 | C25 | C14 | N2 | 1.4° | 0.1° |
| CL1 | C25 | C14 | C13 | 179.9° | 179.7° |
| C20 | C19 | C18 | C24 | 178.1° | 179.7° |
| C20 | C19 | C18 | N5 | 4.5° | 0.1° |
| C19 | C20 | H19 | H20 | 120.0° | 120.0° |
| C19 | C20 | H19 | H21 | 120.0° | 120.0° |
| C19 | C20 | H20 | H21 | 120.0° | 120.0° |
| C20 | C19 | C21 | H22 | 3.9° | 0.0° |
| C19 | C18 | C24 | N5 | 177.8° | 179.7° |
| C19 | C18 | C24 | N3 | 178.4° | 179.9° |
| C19 | C18 | N5 | C17 | 177.9° | 180.0° |
| C18 | C19 | C20 | H19 | 91.8° | 90.1° |
| C18 | C19 | C20 | H20 | 28.2° | 150.0° |
| C18 | C19 | C20 | H21 | 148.2° | 29.9° |
| C18 | C19 | C21 | H22 | 180.0° | 179.9° |
| C18 | C24 | N3 | C16 | 179.8° | 179.9° |
| C18 | C24 | N3 | C17 | 0.7° | 0.4° |
| C24 | C18 | N5 | C17 | 0.2° | 0.3° |
| C18 | C24 | C23 | H24 | 178.4° | 179.7° |
| N3 | C24 | C18 | N5 | 0.6° | 0.4° |
| C24 | N3 | C16 | C17 | 179.3° | 179.7° |
| C24 | N3 | C16 | C15 | 81.7° | 90.3° |
| C24 | N3 | C17 | N5 | 0.7° | 0.2° |
| C24 | N3 | C17 | N4 | 179.0° | 179.7° |
| C24 | N3 | C16 | H16 | 158.4° | 149.7° |
| C24 | N3 | C16 | H15 | 38.3° | 29.7° |
| N3 | C24 | C23 | H24 | 0.1° | 0.6° |
| C1 | C2 | C25 | C3 | 174.8° | 179.7° |
| C1 | C2 | C25 | C14 | 176.3° | 179.8° |
| C1 | C2 | C3 | C4 | 9.2° | 0.0° |
| C1 | C2 | C3 | C12 | 177.8° | 180.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C18 | N5 | C17 | N3 | 0.3° | 0.0° |
| C18 | N5 | C17 | N4 | 178.6° | 180.0° |
| C2 | C25 | C14 | N2 | 178.7° | 179.7° |
| C2 | C25 | C14 | C13 | 0.1° | 0.5° |
| C25 | C2 | C3 | C4 | 176.0° | 179.7° |
| C25 | C2 | C3 | C12 | 3.0° | 0.3° |
| C25 | C2 | C1 | H1 | 92.8° | 97.7° |
| C25 | C2 | C1 | H2 | 147.2° | 22.3° |
| C25 | C2 | C1 | H3 | 27.2° | 142.3° |
| C14 | C25 | C2 | C3 | 1.5° | 0.5° |
| C25 | C14 | N2 | C15 | 109.3° | 145.7° |
| C25 | C14 | N2 | C13 | 178.6° | 179.8° |
| C25 | C14 | C13 | C12 | 0.3° | 0.2° |
| C25 | C14 | C13 | H13 | 179.7° | 179.8° |
| C25 | C14 | N2 | H14 | 70.7° | 34.3° |
| N3 | C16 | C15 | H16 | 120.0° | 120.0° |
| N3 | C16 | C15 | H15 | 120.0° | 120.0° |
| N3 | C16 | C15 | N2 | 150.1° | 180.0° |
| C16 | N3 | C17 | N5 | 179.9° | 179.9° |
| N3 | C16 | C15 | O2 | 27.7° | 0.0° |
| C16 | N3 | C17 | N4 | 1.5° | 0.0° |
| N3 | C16 | H16 | H15 | 120.0° | 120.0° |
| C17 | N3 | C16 | C15 | 99.0° | 90.0° |
| N3 | C17 | N5 | N4 | 178.3° | 179.9° |
| C17 | N3 | C16 | H16 | 21.0° | 30.0° |
| C17 | N3 | C16 | H15 | 141.0° | 150.0° |
| N3 | C17 | N4 | H18 | 178.1° | 0.0° |
| N3 | C17 | N4 | H17 | 61.9° | 180.0° |
| C2 | C3 | C4 | C12 | 173.3° | 180.0° |
| C2 | C3 | C4 | O1 | 54.1° | 3.7° |
| C2 | C3 | C4 | N1 | 131.2° | 176.4° |
| C2 | C3 | C12 | C13 | 2.9° | 0.0° |
| C3 | C2 | C1 | H1 | 92.6° | 82.6° |
| C3 | C2 | C1 | H2 | 27.4° | 157.4° |
| C3 | C2 | C1 | H3 | 147.4° | 37.4° |
| C2 | C3 | C12 | H12 | 177.1° | 180.0° |
| C16 | C15 | N2 | O2 | 177.8° | 180.0° |
| C16 | C15 | N2 | C14 | 173.0° | 175.0° |
| C16 | C15 | N2 | H14 | 7.0° | 5.1° |
| C15 | C16 | H16 | H15 | 120.1° | 119.9° |
| C15 | N2 | C14 | H14 | 180.0° | 179.9° |
| C15 | N2 | C14 | C13 | 69.3° | 34.0° |
| N2 | C15 | C16 | H16 | 89.9° | 60.0° |
| N2 | C15 | C16 | H15 | 30.2° | 60.0° |
| C14 | N2 | C15 | O2 | 9.2° | 5.0° |
| N2 | C14 | C13 | C12 | 178.9° | 180.0° |
| N2 | C14 | C13 | H13 | 1.0° | 0.0° |
| N5 | C17 | N4 | H18 | 0.0° | 180.0° |
| N5 | C17 | N4 | H17 | 120.0° | 0.1° |
| O2 | C15 | N2 | H14 | 170.8° | 174.9° |
| O2 | C15 | C16 | H16 | 92.3° | 120.0° |
| O2 | C15 | C16 | H15 | 147.7° | 120.0° |
| C14 | C13 | C12 | C3 | 1.2° | 0.0° |
| C14 | C13 | C12 | H13 | 180.0° | 180.0° |
| C14 | C13 | C12 | H12 | 178.8° | 180.0° |
| C13 | C14 | N2 | H14 | 110.7° | 145.9° |
| C9 | C10 | C11 | H10 | 180.0° | 179.7° |
| C10 | C9 | C8 | H9 | 180.0° | 179.9° |
| C9 | C10 | C11 | C6 | 1.0° | 0.6° |
| C10 | C9 | C8 | C7 | 1.3° | 0.1° |
| C10 | C9 | C8 | H8 | 178.6° | 180.0° |
| C9 | C10 | C11 | H11 | 179.1° | 180.0° |
| C11 | C10 | C9 | C8 | 1.2° | 0.3° |
| C10 | C11 | C6 | H11 | 180.0° | 179.3° |
| C10 | C11 | C6 | C7 | 3.0° | 0.7° |
| C10 | C11 | C6 | C5 | 179.7° | 179.6° |
| C11 | C10 | C9 | H9 | 178.7° | 179.6° |
| C9 | C8 | C7 | H8 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 0.8° | 0.0° |
| C9 | C8 | C7 | H7 | 179.2° | 180.0° |
| C8 | C9 | C10 | H10 | 178.7° | 180.0° |
| C17 | N4 | H18 | H17 | 120.0° | 179.9° |
| C3 | C4 | O1 | N1 | 174.3° | 179.9° |
| C4 | C3 | C12 | C13 | 176.3° | 180.0° |
| C3 | C4 | N1 | C5 | 170.1° | 180.0° |
| C3 | C4 | N1 | H4 | 9.9° | 0.0° |
| C4 | C3 | C12 | H12 | 3.7° | 0.0° |
| C12 | C3 | C4 | O1 | 119.2° | 176.3° |
| C12 | C3 | C4 | N1 | 55.5° | 3.6° |
| C3 | C12 | C13 | H12 | 180.0° | 180.0° |
| C3 | C12 | C13 | H13 | 178.9° | 180.0° |
| C11 | C6 | C7 | C8 | 2.9° | 0.3° |
| C11 | C6 | C7 | C5 | 177.3° | 179.7° |
| C11 | C6 | C5 | N1 | 83.9° | 90.3° |
| C11 | C6 | C5 | H6 | 156.1° | 149.7° |
| C11 | C6 | C5 | H5 | 36.1° | 29.7° |
| C11 | C6 | C7 | H7 | 177.0° | 179.6° |
| C6 | C11 | C10 | H10 | 179.1° | 179.6° |
| O1 | C4 | N1 | C5 | 4.5° | 0.1° |
| O1 | C4 | N1 | H4 | 175.4° | 180.0° |
| C8 | C7 | C6 | H7 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 179.8° | 180.0° |
| C7 | C8 | C9 | H9 | 178.7° | 180.0° |
| C4 | N1 | C5 | C6 | 97.4° | 180.0° |
| C4 | N1 | C5 | H4 | 180.0° | 179.9° |
| C4 | N1 | C5 | H6 | 142.6° | 60.0° |
| C4 | N1 | C5 | H5 | 22.6° | 60.1° |
| C7 | C6 | C5 | N1 | 93.3° | 90.0° |
| C7 | C6 | C5 | H6 | 26.7° | 30.0° |
| C7 | C6 | C5 | H5 | 146.7° | 150.0° |
| C6 | C7 | C8 | H8 | 179.2° | 180.0° |
| C7 | C6 | C11 | H11 | 177.0° | 180.0° |
| C6 | C5 | N1 | H6 | 120.0° | 120.0° |
| C6 | C5 | N1 | H5 | 120.0° | 120.0° |
| C6 | C5 | N1 | H4 | 82.5° | 0.0° |
| C6 | C5 | H6 | H5 | 120.0° | 120.0° |
| C5 | C6 | C7 | H7 | 0.3° | 0.1° |
| C5 | C6 | C11 | H11 | 0.3° | 0.3° |
| N1 | C5 | H6 | H5 | 120.0° | 120.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | N1 | C5 | H6 | 37.5° | 120.0° |
| H4 | N1 | C5 | H5 | 157.4° | 120.0° |
| H7 | C7 | C8 | H8 | 0.8° | 0.0° |
| H8 | C8 | C9 | H9 | 1.4° | 0.1° |
| H9 | C9 | C10 | H10 | 1.3° | 0.1° |
| H10 | C10 | C11 | H11 | 0.9° | 0.3° |
| H12 | C12 | C13 | H13 | 1.2° | 0.0° |
| H19 | C20 | H20 | H21 | 120.0° | 120.0° |
| H22 | C21 | C22 | H23 | 1.0° | 0.0° |
| H23 | C22 | C23 | H24 | 0.1° | 0.0° |
