A1CTC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| N5 | C21 | doub | 1.32Å | 1.35Å | Aromatic |
| N5 | C14 | sing | 1.33Å | 1.36Å | Aromatic |
| C15 | C14 | sing | 1.48Å | 1.49Å | |
| C15 | C20 | doub | 1.39Å | 1.41Å | Aromatic |
| C21 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.53Å | 1.49Å | |
| C2 | C3 | sing | 1.51Å | 1.50Å | |
| C11 | C9 | sing | 1.51Å | 1.53Å | |
| C11 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.47Å | 1.48Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C8 | C7 | trip | 1.17Å | 1.21Å | |
| C3 | N1 | doub | 1.32Å | 1.35Å | Aromatic |
| C3 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.43Å | 1.45Å | |
| N1 | C4 | sing | 1.33Å | 1.36Å | Aromatic |
| C6 | C5 | doub | 1.41Å | 1.42Å | Aromatic |
| C4 | N2 | sing | 1.38Å | 1.34Å | |
| C4 | N3 | doub | 1.32Å | 1.35Å | Aromatic |
| C5 | N3 | sing | 1.33Å | 1.35Å | Aromatic |
| C5 | N4 | sing | 1.38Å | 1.34Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.08Å | 1.08Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å | |
| N4 | H13 | sing | 0.97Å | 1.00Å | |
| N4 | H14 | sing | 0.97Å | 1.00Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| C13 | H16 | sing | 1.08Å | 1.08Å | |
| C16 | H17 | sing | 1.08Å | 1.08Å | |
| C17 | H18 | sing | 1.08Å | 1.08Å | |
| C18 | H19 | sing | 1.08Å | 1.08Å | |
| C19 | H20 | sing | 1.08Å | 1.08Å | |
| C20 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C17 | C18 | 120.4° | 120.1° |
| C17 | C16 | C15 | 119.2° | 119.9° |
| C17 | C16 | H17 | 120.4° | 120.0° |
| C16 | C17 | H18 | 119.8° | 120.0° |
| C17 | C18 | C19 | 120.4° | 120.2° |
| C18 | C17 | H18 | 119.8° | 119.9° |
| C17 | C18 | H19 | 119.8° | 119.9° |
| C16 | C15 | C14 | 121.2° | 120.1° |
| C16 | C15 | C20 | 119.4° | 119.8° |
| C15 | C16 | H17 | 120.4° | 120.1° |
| C18 | C19 | C20 | 119.2° | 120.1° |
| C19 | C18 | H19 | 119.8° | 119.9° |
| C18 | C19 | H20 | 120.4° | 119.9° |
| C21 | N5 | C14 | 119.4° | 121.6° |
| N5 | C21 | C11 | 123.4° | 120.9° |
| N5 | C21 | H10 | 118.3° | 119.6° |
| N5 | C14 | C15 | 119.2° | 119.7° |
| N5 | C14 | C13 | 121.0° | 120.6° |
| C14 | C15 | C20 | 119.4° | 120.1° |
| C15 | C14 | C13 | 119.7° | 119.7° |
| C15 | C20 | C19 | 121.4° | 119.9° |
| C15 | C20 | H21 | 119.3° | 120.1° |
| C21 | C11 | C9 | 125.7° | 120.3° |
| C21 | C11 | C12 | 116.2° | 119.3° |
| C11 | C21 | H10 | 118.3° | 119.5° |
| C20 | C19 | H20 | 120.4° | 119.9° |
| C19 | C20 | H21 | 119.3° | 120.0° |
| C14 | C13 | C12 | 119.1° | 119.1° |
| C14 | C13 | H16 | 120.5° | 120.4° |
| C1 | C2 | C3 | 112.7° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C1 | C2 | H4 | 108.7° | 109.4° |
| C1 | C2 | H5 | 108.7° | 109.5° |
| C2 | C3 | N1 | 116.8° | 120.5° |
| C2 | C3 | C6 | 122.5° | 120.4° |
| C3 | C2 | H4 | 108.6° | 109.5° |
| C3 | C2 | H5 | 108.6° | 109.5° |
| C9 | C11 | C12 | 118.0° | 120.4° |
| C11 | C9 | C8 | 115.8° | 109.5° |
| C11 | C9 | C10 | 116.3° | 109.5° |
| C11 | C9 | H6 | 107.1° | 109.4° |
| C11 | C12 | C13 | 120.9° | 118.5° |
| C11 | C12 | H15 | 119.5° | 120.7° |
| C13 | C12 | H15 | 119.6° | 120.8° |
| C12 | C13 | H16 | 120.5° | 120.5° |
| C8 | C9 | C10 | 102.2° | 109.5° |
| C9 | C8 | C7 | 175.6° | 180.0° |
| C8 | C9 | H6 | 107.8° | 109.5° |
| C10 | C9 | H6 | 107.1° | 109.5° |
| C9 | C10 | H7 | 109.5° | 109.5° |
| C9 | C10 | H8 | 109.5° | 109.5° |
| C9 | C10 | H9 | 109.5° | 109.5° |
| C8 | C7 | C6 | 171.9° | 180.0° |
| N1 | C3 | C6 | 120.6° | 119.1° |
| C3 | N1 | C4 | 117.2° | 121.1° |
| C3 | C6 | C7 | 122.4° | 120.9° |
| C3 | C6 | C5 | 118.4° | 118.2° |
| C7 | C6 | C5 | 119.2° | 120.9° |
| N1 | C4 | N2 | 117.8° | 119.0° |
| N1 | C4 | N3 | 126.7° | 122.0° |
| C6 | C5 | N3 | 121.4° | 118.9° |
| C6 | C5 | N4 | 121.0° | 120.5° |
| N2 | C4 | N3 | 115.5° | 119.1° |
| C4 | N2 | H11 | 109.5° | 120.0° |
| C4 | N2 | H12 | 109.5° | 120.0° |
| C4 | N3 | C5 | 115.6° | 120.8° |
| N3 | C5 | N4 | 117.5° | 120.6° |
| C5 | N4 | H13 | 109.5° | 119.9° |
| C5 | N4 | H14 | 109.5° | 120.0° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H4 | C2 | H5 | 109.5° | 109.4° |
| H7 | C10 | H8 | 109.4° | 109.4° |
| H7 | C10 | H9 | 109.5° | 109.5° |
| H8 | C10 | H9 | 109.5° | 109.4° |
| H11 | N2 | H12 | 109.5° | 120.0° |
| H13 | N4 | H14 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C17 | C18 | H18 | 180.0° | 180.0° |
| C17 | C16 | C15 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.3° | 0.0° |
| C17 | C16 | C15 | C14 | 177.4° | 180.0° |
| C17 | C16 | C15 | C20 | 2.5° | 0.3° |
| C16 | C17 | C18 | H19 | 179.7° | 180.0° |
| C18 | C17 | C16 | C15 | 1.4° | 0.0° |
| C17 | C18 | C19 | H19 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.7° | 0.2° |
| C18 | C17 | C16 | H17 | 178.6° | 180.0° |
| C17 | C18 | C19 | H20 | 179.3° | 179.9° |
| C16 | C15 | C14 | N5 | 19.7° | 179.4° |
| C16 | C15 | C14 | C20 | 180.0° | 179.7° |
| C16 | C15 | C20 | C19 | 2.1° | 0.5° |
| C16 | C15 | C14 | C13 | 164.0° | 0.3° |
| C15 | C16 | C17 | H18 | 178.6° | 180.0° |
| C16 | C15 | C20 | H21 | 177.9° | 179.7° |
| C18 | C19 | C20 | C15 | 0.4° | 0.5° |
| C18 | C19 | C20 | H20 | 180.0° | 179.8° |
| C19 | C18 | C17 | H18 | 179.8° | 180.0° |
| C18 | C19 | C20 | H21 | 179.6° | 179.7° |
| C21 | N5 | C14 | C15 | 177.3° | 179.7° |
| N5 | C21 | C11 | H10 | 180.0° | 179.7° |
| C21 | N5 | C14 | C13 | 1.0° | 0.6° |
| N5 | C21 | C11 | C9 | 178.1° | 179.7° |
| N5 | C21 | C11 | C12 | 2.1° | 0.2° |
| N5 | C14 | C15 | C13 | 176.3° | 179.7° |
| N5 | C14 | C15 | C20 | 160.3° | 0.3° |
| C14 | N5 | C21 | C11 | 0.0° | 0.5° |
| N5 | C14 | C13 | C12 | 0.1° | 0.3° |
| C14 | N5 | C21 | H10 | 180.0° | 179.7° |
| N5 | C14 | C13 | H16 | 180.0° | 179.7° |
| C14 | C15 | C20 | C19 | 177.9° | 179.8° |
| C15 | C14 | C13 | C12 | 176.2° | 180.0° |
| C15 | C14 | C13 | H16 | 3.8° | 0.0° |
| C14 | C15 | C16 | H17 | 2.6° | 0.1° |
| C14 | C15 | C20 | H21 | 2.1° | 0.0° |
| C15 | C20 | C19 | H21 | 180.0° | 179.8° |
| C20 | C15 | C14 | C13 | 16.0° | 180.0° |
| C20 | C15 | C16 | H17 | 177.5° | 179.8° |
| C15 | C20 | C19 | H20 | 179.6° | 179.7° |
| C21 | C11 | C9 | C12 | 179.8° | 180.0° |
| C21 | C11 | C12 | C13 | 3.1° | 0.0° |
| C21 | C11 | C9 | C8 | 125.1° | 60.0° |
| C21 | C11 | C9 | C10 | 114.8° | 60.0° |
| C21 | C11 | C9 | H6 | 4.9° | 180.0° |
| C21 | C11 | C12 | H15 | 176.9° | 180.0° |
| C20 | C19 | C18 | H19 | 179.3° | 179.8° |
| C14 | C13 | C12 | C11 | 2.2° | 0.0° |
| C14 | C13 | C12 | H16 | 180.0° | 180.0° |
| C14 | C13 | C12 | H15 | 177.8° | 180.0° |
| C1 | C2 | C3 | H4 | 120.5° | 120.0° |
| C1 | C2 | C3 | H5 | 120.5° | 120.1° |
| C1 | C2 | C3 | N1 | 72.0° | 90.0° |
| C1 | C2 | C3 | C6 | 112.4° | 89.7° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | H4 | H5 | 118.5° | 120.0° |
| C2 | C3 | N1 | C6 | 175.6° | 179.7° |
| C2 | C3 | C6 | C7 | 5.5° | 0.1° |
| C2 | C3 | N1 | C4 | 176.1° | 180.0° |
| C2 | C3 | C6 | C5 | 172.8° | 180.0° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C3 | C2 | C1 | H2 | 60.0° | 60.0° |
| C3 | C2 | C1 | H3 | 60.0° | 60.0° |
| C3 | C2 | H4 | H5 | 118.5° | 120.0° |
| C9 | C11 | C12 | C13 | 177.1° | 180.0° |
| C11 | C9 | C8 | C10 | 127.5° | 120.0° |
| C11 | C9 | C8 | H6 | 119.8° | 120.0° |
| C11 | C9 | C10 | H6 | 119.6° | 120.0° |
| C11 | C9 | C8 | C7 | 138.8° | 55.1° |
| C11 | C9 | C10 | H7 | 180.0° | 179.9° |
| C11 | C9 | C10 | H8 | 60.0° | 60.0° |
| C11 | C9 | C10 | H9 | 60.0° | 60.0° |
| C9 | C11 | C21 | H10 | 1.8° | 0.0° |
| C9 | C11 | C12 | H15 | 2.9° | 0.0° |
| C11 | C12 | C13 | H15 | 180.0° | 180.0° |
| C12 | C11 | C9 | C8 | 55.1° | 120.0° |
| C12 | C11 | C9 | C10 | 65.0° | 120.0° |
| C12 | C11 | C9 | H6 | 175.4° | 0.0° |
| C12 | C11 | C21 | H10 | 178.0° | 180.0° |
| C11 | C12 | C13 | H16 | 177.8° | 180.0° |
| C8 | C9 | C10 | H6 | 113.2° | 120.0° |
| C9 | C8 | C7 | C6 | 174.4° | 176.2° |
| C8 | C9 | C10 | H7 | 52.8° | 60.0° |
| C8 | C9 | C10 | H8 | 172.8° | 180.0° |
| C8 | C9 | C10 | H9 | 67.2° | 60.1° |
| C10 | C9 | C8 | C7 | 93.7° | 175.1° |
| C9 | C10 | H7 | H8 | 120.0° | 120.0° |
| C9 | C10 | H7 | H9 | 120.0° | 120.1° |
| C9 | C10 | H8 | H9 | 120.0° | 120.0° |
| C8 | C7 | C6 | C3 | 86.4° | 58.8° |
| C8 | C7 | C6 | C5 | 95.3° | 121.1° |
| C7 | C8 | C9 | H6 | 19.0° | 64.9° |
| N1 | C3 | C6 | C7 | 179.1° | 179.7° |
| N1 | C3 | C6 | C5 | 2.6° | 0.3° |
| C3 | N1 | C4 | N2 | 176.5° | 180.0° |
| C3 | N1 | C4 | N3 | 4.4° | 0.0° |
| N1 | C3 | C2 | H4 | 48.4° | 30.0° |
| N1 | C3 | C2 | H5 | 167.5° | 150.0° |
| C3 | C6 | C7 | C5 | 178.3° | 179.9° |
| C6 | C3 | N1 | C4 | 0.5° | 0.3° |
| C3 | C6 | C5 | N3 | 2.4° | 0.0° |
| C3 | C6 | C5 | N4 | 175.2° | 179.7° |
| C6 | C3 | C2 | H4 | 127.1° | 150.3° |
| C6 | C3 | C2 | H5 | 8.1° | 30.4° |
| C7 | C6 | C5 | N3 | 179.2° | 180.0° |
| C7 | C6 | C5 | N4 | 3.1° | 0.3° |
| N1 | C4 | N2 | N3 | 179.3° | 180.0° |
| N1 | C4 | N3 | C5 | 4.5° | 0.3° |
| N1 | C4 | N2 | H11 | 0.0° | 180.0° |
| N1 | C4 | N2 | H12 | 120.0° | 0.0° |
| C6 | C5 | N3 | C4 | 0.9° | 0.3° |
| C6 | C5 | N3 | N4 | 177.7° | 179.7° |
| C6 | C5 | N4 | H13 | 177.7° | 179.7° |
| C6 | C5 | N4 | H14 | 57.7° | 0.3° |
| N2 | C4 | N3 | C5 | 176.3° | 179.7° |
| C4 | N2 | H11 | H12 | 120.0° | 180.0° |
| C4 | N3 | C5 | N4 | 178.6° | 180.0° |
| N3 | C4 | N2 | H11 | 179.3° | 0.0° |
| N3 | C4 | N2 | H12 | 59.3° | 180.0° |
| N3 | C5 | N4 | H13 | 0.0° | 0.0° |
| N3 | C5 | N4 | H14 | 120.0° | 180.0° |
| C5 | N4 | H13 | H14 | 120.0° | 180.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | H4 | 59.5° | 60.0° |
| H1 | C1 | C2 | H5 | 59.6° | 59.9° |
| H2 | C1 | C2 | H4 | 60.5° | 60.0° |
| H2 | C1 | C2 | H5 | 179.5° | 179.9° |
| H3 | C1 | C2 | H4 | 179.5° | 180.0° |
| H3 | C1 | C2 | H5 | 60.5° | 60.0° |
| H6 | C9 | C10 | H7 | 60.4° | 60.0° |
| H6 | C9 | C10 | H8 | 59.6° | 60.0° |
| H6 | C9 | C10 | H9 | 179.6° | 179.9° |
| H7 | C10 | H8 | H9 | 120.0° | 120.0° |
| H15 | C12 | C13 | H16 | 2.2° | 0.0° |
| H17 | C16 | C17 | H18 | 1.4° | 0.0° |
| H18 | C17 | C18 | H19 | 0.2° | 0.0° |
| H19 | C18 | C19 | H20 | 0.7° | 0.1° |
| H20 | C19 | C20 | H21 | 0.4° | 0.1° |
