A1CTD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C23 | doub | 1.39Å | 1.38Å | Aromatic |
| C22 | C21 | sing | 1.36Å | 1.37Å | Aromatic |
| C23 | C24 | sing | 1.36Å | 1.37Å | Aromatic |
| C21 | C20 | doub | 1.41Å | 1.42Å | Aromatic |
| C24 | C25 | doub | 1.40Å | 1.42Å | Aromatic |
| C20 | C25 | sing | 1.42Å | 1.41Å | Aromatic |
| C20 | C19 | sing | 1.40Å | 1.42Å | Aromatic |
| C25 | C26 | sing | 1.41Å | 1.41Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C27 | doub | 1.36Å | 1.36Å | Aromatic |
| C18 | C27 | sing | 1.40Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.48Å | 1.49Å | |
| N28 | C17 | doub | 1.33Å | 1.34Å | Aromatic |
| N28 | N29 | sing | 1.28Å | 1.35Å | Aromatic |
| C17 | C10 | sing | 1.41Å | 1.41Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| C15 | N14 | sing | 1.32Å | 1.33Å | Aromatic |
| N29 | C8 | doub | 1.32Å | 1.33Å | Aromatic |
| C10 | C11 | sing | 1.48Å | 1.49Å | |
| C10 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| N14 | C13 | doub | 1.32Å | 1.34Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.51Å | 1.51Å | |
| C4 | C7 | sing | 1.53Å | 1.53Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.53Å | 1.53Å | |
| C3 | N2 | sing | 1.47Å | 1.49Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| N2 | C5 | sing | 1.47Å | 1.49Å | |
| N2 | C1 | sing | 1.47Å | 1.49Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H7 | sing | 1.08Å | 1.08Å | |
| C19 | H8 | sing | 1.08Å | 1.08Å | |
| C21 | H9 | sing | 1.08Å | 1.08Å | |
| C22 | H10 | sing | 1.08Å | 1.08Å | |
| C23 | H11 | sing | 1.08Å | 1.08Å | |
| C24 | H12 | sing | 1.08Å | 1.08Å | |
| C26 | H13 | sing | 1.08Å | 1.08Å | |
| C27 | H14 | sing | 1.08Å | 1.08Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å | |
| C4 | H17 | sing | 1.09Å | 1.10Å | |
| C4 | H18 | sing | 1.09Å | 1.10Å | |
| C5 | H19 | sing | 1.09Å | 1.10Å | |
| C5 | H20 | sing | 1.09Å | 1.10Å | |
| C6 | H21 | sing | 1.09Å | 1.10Å | |
| C6 | H22 | sing | 1.09Å | 1.10Å | |
| C7 | H23 | sing | 1.09Å | 1.10Å | |
| C9 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C23 | C22 | C21 | 120.6° | 121.0° |
| C22 | C23 | C24 | 120.6° | 121.0° |
| C23 | C22 | H10 | 119.7° | 119.6° |
| C22 | C23 | H11 | 119.7° | 119.4° |
| C22 | C21 | C20 | 120.7° | 119.6° |
| C22 | C21 | H9 | 119.7° | 120.2° |
| C21 | C22 | H10 | 119.7° | 119.5° |
| C23 | C24 | C25 | 120.8° | 119.7° |
| C24 | C23 | H11 | 119.7° | 119.6° |
| C23 | C24 | H12 | 119.6° | 120.1° |
| C21 | C20 | C25 | 118.6° | 119.4° |
| C21 | C20 | C19 | 122.6° | 121.1° |
| C20 | C21 | H9 | 119.6° | 120.1° |
| C24 | C25 | C20 | 118.7° | 119.3° |
| C24 | C25 | C26 | 122.7° | 121.0° |
| C25 | C24 | H12 | 119.6° | 120.2° |
| C25 | C20 | C19 | 118.7° | 119.5° |
| C20 | C25 | C26 | 118.5° | 119.7° |
| C20 | C19 | C18 | 121.7° | 119.4° |
| C20 | C19 | H8 | 119.2° | 120.4° |
| C25 | C26 | C27 | 121.2° | 119.9° |
| C25 | C26 | H13 | 119.4° | 120.0° |
| C19 | C18 | C27 | 118.4° | 120.6° |
| C19 | C18 | C17 | 121.8° | 119.7° |
| C18 | C19 | H8 | 119.1° | 120.2° |
| C26 | C27 | C18 | 121.5° | 120.9° |
| C27 | C26 | H13 | 119.4° | 120.0° |
| C26 | C27 | H14 | 119.3° | 119.5° |
| C27 | C18 | C17 | 119.7° | 119.7° |
| C18 | C27 | H14 | 119.2° | 119.6° |
| C18 | C17 | N28 | 115.1° | 120.3° |
| C18 | C17 | C10 | 123.2° | 120.2° |
| C17 | N28 | N29 | 120.3° | 122.2° |
| N28 | C17 | C10 | 121.7° | 119.5° |
| N28 | N29 | C8 | 120.1° | 122.6° |
| C17 | C10 | C11 | 124.5° | 121.2° |
| C17 | C10 | C9 | 116.9° | 117.6° |
| C15 | C16 | C11 | 119.3° | 119.0° |
| C16 | C15 | N14 | 123.7° | 120.9° |
| C16 | C15 | H6 | 118.1° | 119.5° |
| C15 | C16 | H7 | 120.4° | 120.4° |
| C16 | C11 | C10 | 121.0° | 120.9° |
| C16 | C11 | C12 | 117.3° | 118.2° |
| C11 | C16 | H7 | 120.4° | 120.5° |
| C15 | N14 | C13 | 116.8° | 122.0° |
| N14 | C15 | H6 | 118.1° | 119.6° |
| N29 | C8 | C9 | 122.1° | 120.2° |
| N29 | C8 | C7 | 117.7° | 119.9° |
| C11 | C10 | C9 | 118.3° | 121.2° |
| C10 | C11 | C12 | 121.5° | 120.9° |
| C10 | C9 | C8 | 118.8° | 117.9° |
| C10 | C9 | H24 | 120.6° | 121.1° |
| C11 | C12 | C13 | 119.2° | 119.0° |
| C11 | C12 | H4 | 120.4° | 120.5° |
| N14 | C13 | C12 | 123.6° | 120.9° |
| N14 | C13 | H5 | 118.2° | 119.6° |
| C9 | C8 | C7 | 120.1° | 119.9° |
| C8 | C9 | H24 | 120.6° | 121.0° |
| C8 | C7 | C4 | 118.6° | 109.5° |
| C8 | C7 | C6 | 114.6° | 109.5° |
| C8 | C7 | H23 | 104.1° | 109.6° |
| C7 | C4 | C3 | 110.8° | 109.3° |
| C4 | C7 | C6 | 109.7° | 109.2° |
| C7 | C4 | H17 | 109.1° | 109.4° |
| C7 | C4 | H18 | 109.1° | 109.5° |
| C4 | C7 | H23 | 104.0° | 109.5° |
| C4 | C3 | N2 | 110.0° | 109.5° |
| C4 | C3 | H15 | 109.3° | 109.4° |
| C4 | C3 | H16 | 109.3° | 109.5° |
| C3 | C4 | H17 | 109.1° | 109.5° |
| C3 | C4 | H18 | 109.1° | 109.6° |
| C13 | C12 | H4 | 120.4° | 120.5° |
| C12 | C13 | H5 | 118.2° | 119.5° |
| C7 | C6 | C5 | 110.9° | 109.2° |
| C7 | C6 | H21 | 109.1° | 109.5° |
| C7 | C6 | H22 | 109.1° | 109.6° |
| C6 | C7 | H23 | 104.0° | 109.5° |
| C3 | N2 | C5 | 110.1° | 111.2° |
| C3 | N2 | C1 | 111.5° | 111.0° |
| N2 | C3 | H15 | 109.3° | 109.5° |
| N2 | C3 | H16 | 109.4° | 109.4° |
| C6 | C5 | N2 | 109.9° | 109.5° |
| C6 | C5 | H19 | 109.4° | 109.4° |
| C6 | C5 | H20 | 109.4° | 109.5° |
| C5 | C6 | H21 | 109.1° | 109.5° |
| C5 | C6 | H22 | 109.1° | 109.5° |
| C5 | N2 | C1 | 111.5° | 111.0° |
| N2 | C5 | H19 | 109.4° | 109.4° |
| N2 | C5 | H20 | 109.4° | 109.5° |
| N2 | C1 | H1 | 109.5° | 109.5° |
| N2 | C1 | H2 | 109.5° | 109.5° |
| N2 | C1 | H3 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H15 | C3 | H16 | 109.5° | 109.5° |
| H17 | C4 | H18 | 109.5° | 109.5° |
| H19 | C5 | H20 | 109.5° | 109.5° |
| H21 | C6 | H22 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C23 | C22 | C21 | H10 | 180.0° | 180.0° |
| C22 | C23 | C24 | H11 | 180.0° | 180.0° |
| C23 | C22 | C21 | C20 | 0.2° | 0.0° |
| C22 | C23 | C24 | C25 | 0.0° | 0.0° |
| C23 | C22 | C21 | H9 | 179.8° | 180.0° |
| C22 | C23 | C24 | H12 | 179.9° | 180.0° |
| C21 | C22 | C23 | C24 | 0.0° | 0.0° |
| C22 | C21 | C20 | H9 | 180.0° | 180.0° |
| C22 | C21 | C20 | C25 | 0.3° | 0.0° |
| C22 | C21 | C20 | C19 | 177.7° | 180.0° |
| C21 | C22 | C23 | H11 | 179.9° | 180.0° |
| C23 | C24 | C25 | H12 | 180.0° | 180.0° |
| C23 | C24 | C25 | C20 | 0.1° | 0.0° |
| C23 | C24 | C25 | C26 | 178.1° | 180.0° |
| C24 | C23 | C22 | H10 | 180.0° | 180.0° |
| C21 | C20 | C25 | C24 | 0.2° | 0.0° |
| C21 | C20 | C25 | C19 | 178.0° | 180.0° |
| C21 | C20 | C25 | C26 | 178.3° | 180.0° |
| C21 | C20 | C19 | C18 | 178.0° | 180.0° |
| C21 | C20 | C19 | H8 | 2.0° | 0.1° |
| C20 | C21 | C22 | H10 | 179.9° | 180.0° |
| C24 | C25 | C20 | C26 | 178.0° | 180.0° |
| C24 | C25 | C20 | C19 | 177.8° | 180.0° |
| C24 | C25 | C26 | C27 | 177.7° | 180.0° |
| C25 | C24 | C23 | H11 | 179.9° | 180.0° |
| C24 | C25 | C26 | H13 | 2.3° | 0.0° |
| C25 | C20 | C19 | C18 | 0.1° | 0.0° |
| C20 | C25 | C26 | C27 | 0.3° | 0.0° |
| C25 | C20 | C19 | H8 | 179.9° | 180.0° |
| C25 | C20 | C21 | H9 | 179.7° | 180.0° |
| C20 | C25 | C24 | H12 | 179.8° | 180.0° |
| C20 | C25 | C26 | H13 | 179.7° | 180.0° |
| C19 | C20 | C25 | C26 | 0.3° | 0.0° |
| C20 | C19 | C18 | H8 | 180.0° | 180.0° |
| C20 | C19 | C18 | C27 | 0.2° | 0.0° |
| C20 | C19 | C18 | C17 | 176.8° | 179.7° |
| C19 | C20 | C21 | H9 | 2.3° | 0.0° |
| C25 | C26 | C27 | H13 | 180.0° | 180.0° |
| C25 | C26 | C27 | C18 | 0.0° | 0.1° |
| C26 | C25 | C24 | H12 | 1.9° | 0.0° |
| C25 | C26 | C27 | H14 | 180.0° | 179.8° |
| C19 | C18 | C27 | C26 | 0.2° | 0.1° |
| C19 | C18 | C27 | C17 | 177.0° | 179.7° |
| C19 | C18 | C17 | N28 | 54.2° | 34.7° |
| C19 | C18 | C17 | C10 | 126.6° | 145.3° |
| C19 | C18 | C27 | H14 | 179.8° | 179.8° |
| C26 | C27 | C18 | H14 | 180.0° | 179.8° |
| C26 | C27 | C18 | C17 | 176.9° | 179.7° |
| C27 | C18 | C17 | N28 | 128.9° | 145.0° |
| C27 | C18 | C17 | C10 | 50.4° | 35.0° |
| C27 | C18 | C19 | H8 | 179.8° | 180.0° |
| C18 | C27 | C26 | H13 | 180.0° | 180.0° |
| C18 | C17 | N28 | C10 | 179.3° | 180.0° |
| C18 | C17 | N28 | N29 | 177.6° | 180.0° |
| C18 | C17 | C10 | C11 | 10.8° | 0.0° |
| C18 | C17 | C10 | C9 | 176.6° | 179.7° |
| C17 | C18 | C19 | H8 | 3.2° | 0.3° |
| C17 | C18 | C27 | H14 | 3.2° | 0.1° |
| C17 | N28 | N29 | C8 | 1.4° | 0.3° |
| N28 | C17 | C10 | C11 | 170.0° | 180.0° |
| N28 | C17 | C10 | C9 | 2.6° | 0.3° |
| N29 | N28 | C17 | C10 | 1.6° | 0.0° |
| N28 | N29 | C8 | C9 | 2.3° | 0.3° |
| N28 | N29 | C8 | C7 | 174.1° | 179.7° |
| C17 | C10 | C11 | C16 | 47.6° | 50.0° |
| C17 | C10 | C11 | C9 | 172.5° | 179.7° |
| C17 | C10 | C11 | C12 | 137.7° | 130.3° |
| C17 | C10 | C9 | C8 | 3.3° | 0.2° |
| C17 | C10 | C9 | H24 | 176.7° | 179.7° |
| C15 | C16 | C11 | H7 | 180.0° | 179.9° |
| C16 | C15 | N14 | H6 | 180.0° | 179.6° |
| C15 | C16 | C11 | C10 | 174.7° | 179.9° |
| C15 | C16 | C11 | C12 | 0.2° | 0.2° |
| C16 | C15 | N14 | C13 | 0.1° | 0.4° |
| C11 | C16 | C15 | N14 | 0.2° | 0.1° |
| C16 | C11 | C10 | C12 | 174.7° | 179.7° |
| C16 | C11 | C10 | C9 | 124.9° | 129.7° |
| C16 | C11 | C12 | C13 | 0.2° | 0.2° |
| C16 | C11 | C12 | H4 | 179.8° | 179.7° |
| C11 | C16 | C15 | H6 | 179.8° | 179.7° |
| C15 | N14 | C13 | C12 | 0.1° | 0.5° |
| C15 | N14 | C13 | H5 | 179.9° | 179.7° |
| N14 | C15 | C16 | H7 | 179.8° | 180.0° |
| N29 | C8 | C9 | C10 | 3.3° | 0.0° |
| N29 | C8 | C9 | C7 | 176.3° | 180.0° |
| N29 | C8 | C7 | C4 | 23.4° | 95.0° |
| N29 | C8 | C7 | C6 | 108.9° | 145.3° |
| N29 | C8 | C7 | H23 | 138.2° | 25.2° |
| N29 | C8 | C9 | H24 | 176.7° | 180.0° |
| C11 | C10 | C9 | C8 | 169.7° | 180.0° |
| C10 | C11 | C12 | C13 | 174.7° | 179.9° |
| C10 | C11 | C12 | H4 | 5.3° | 0.0° |
| C10 | C11 | C16 | H7 | 5.3° | 0.0° |
| C11 | C10 | C9 | H24 | 10.2° | 0.0° |
| C9 | C10 | C11 | C12 | 49.8° | 50.0° |
| C10 | C9 | C8 | H24 | 180.0° | 179.9° |
| C10 | C9 | C8 | C7 | 173.0° | 180.0° |
| C11 | C12 | C13 | N14 | 0.2° | 0.1° |
| C11 | C12 | C13 | H4 | 180.0° | 180.0° |
| C11 | C12 | C13 | H5 | 179.8° | 179.9° |
| C12 | C11 | C16 | H7 | 179.8° | 179.7° |
| N14 | C13 | C12 | H5 | 180.0° | 179.8° |
| N14 | C13 | C12 | H4 | 179.8° | 179.9° |
| C13 | N14 | C15 | H6 | 179.9° | 180.0° |
| C9 | C8 | C7 | C4 | 153.1° | 85.1° |
| C9 | C8 | C7 | C6 | 74.7° | 34.7° |
| C9 | C8 | C7 | H23 | 38.2° | 154.8° |
| C8 | C7 | C4 | C6 | 134.3° | 119.9° |
| C8 | C7 | C4 | H23 | 115.0° | 120.2° |
| C8 | C7 | C4 | C3 | 170.8° | 177.6° |
| C8 | C7 | C6 | H23 | 113.0° | 120.2° |
| C8 | C7 | C6 | C5 | 168.4° | 177.6° |
| C8 | C7 | C4 | H17 | 50.6° | 57.6° |
| C8 | C7 | C4 | H18 | 69.0° | 62.4° |
| C8 | C7 | C6 | H21 | 71.4° | 62.6° |
| C8 | C7 | C6 | H22 | 48.2° | 57.7° |
| C7 | C8 | C9 | H24 | 7.0° | 0.0° |
| C7 | C4 | C3 | H17 | 120.2° | 119.9° |
| C7 | C4 | C3 | H18 | 120.2° | 120.0° |
| C4 | C7 | C6 | H23 | 110.7° | 119.9° |
| C7 | C4 | C3 | N2 | 57.9° | 59.2° |
| C4 | C7 | C6 | C5 | 55.2° | 57.7° |
| C7 | C4 | C3 | H15 | 62.2° | 60.9° |
| C7 | C4 | C3 | H16 | 178.0° | 179.2° |
| C7 | C4 | H17 | H18 | 119.4° | 120.1° |
| C4 | C7 | C6 | H21 | 65.0° | 177.5° |
| C4 | C7 | C6 | H22 | 175.4° | 62.3° |
| C3 | C4 | C7 | C6 | 54.9° | 57.6° |
| C4 | C3 | N2 | H15 | 120.1° | 120.0° |
| C4 | C3 | N2 | H16 | 120.1° | 120.0° |
| C4 | C3 | N2 | C5 | 60.7° | 61.8° |
| C4 | C3 | N2 | C1 | 174.9° | 174.2° |
| C4 | C3 | H15 | H16 | 119.7° | 120.0° |
| C3 | C4 | H17 | H18 | 119.4° | 120.2° |
| C3 | C4 | C7 | H23 | 55.8° | 62.3° |
| C7 | C6 | C5 | H21 | 120.2° | 119.9° |
| C7 | C6 | C5 | H22 | 120.2° | 120.0° |
| C7 | C6 | C5 | N2 | 58.5° | 59.2° |
| C6 | C7 | C4 | H17 | 175.1° | 62.3° |
| C6 | C7 | C4 | H18 | 65.3° | 177.7° |
| C7 | C6 | C5 | H19 | 178.6° | 179.2° |
| C7 | C6 | C5 | H20 | 61.6° | 60.8° |
| C7 | C6 | H21 | H22 | 119.4° | 120.2° |
| C3 | N2 | C5 | C6 | 61.0° | 61.8° |
| C3 | N2 | C5 | C1 | 124.4° | 124.1° |
| C3 | N2 | C1 | H1 | 180.0° | 60.0° |
| C3 | N2 | C1 | H2 | 60.0° | 180.0° |
| C3 | N2 | C1 | H3 | 60.0° | 60.0° |
| N2 | C3 | H15 | H16 | 119.8° | 120.0° |
| N2 | C3 | C4 | H17 | 178.1° | 60.7° |
| N2 | C3 | C4 | H18 | 62.3° | 179.2° |
| C3 | N2 | C5 | H19 | 178.9° | 178.3° |
| C3 | N2 | C5 | H20 | 59.1° | 58.2° |
| C6 | C5 | N2 | H19 | 120.1° | 120.0° |
| C6 | C5 | N2 | H20 | 120.1° | 120.0° |
| C6 | C5 | N2 | C1 | 174.6° | 174.1° |
| C6 | C5 | H19 | H20 | 119.8° | 120.0° |
| C5 | C6 | H21 | H22 | 119.4° | 120.1° |
| C5 | C6 | C7 | H23 | 55.4° | 62.2° |
| C5 | N2 | C1 | H1 | 56.4° | 175.8° |
| C5 | N2 | C1 | H2 | 63.6° | 55.8° |
| C5 | N2 | C1 | H3 | 176.4° | 64.2° |
| C5 | N2 | C3 | H15 | 59.4° | 58.3° |
| C5 | N2 | C3 | H16 | 179.2° | 178.2° |
| N2 | C5 | H19 | H20 | 119.8° | 120.0° |
| N2 | C5 | C6 | H21 | 61.7° | 179.1° |
| N2 | C5 | C6 | H22 | 178.7° | 60.8° |
| N2 | C1 | H1 | H2 | 120.0° | 120.0° |
| N2 | C1 | H1 | H3 | 120.0° | 120.0° |
| N2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | N2 | C3 | H15 | 65.0° | 65.8° |
| C1 | N2 | C3 | H16 | 54.8° | 54.2° |
| C1 | N2 | C5 | H19 | 54.6° | 54.2° |
| C1 | N2 | C5 | H20 | 65.3° | 65.8° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C12 | C13 | H5 | 0.2° | 0.1° |
| H6 | C15 | C16 | H7 | 0.2° | 0.4° |
| H9 | C21 | C22 | H10 | 0.2° | 0.0° |
| H10 | C22 | C23 | H11 | 0.1° | 0.1° |
| H11 | C23 | C24 | H12 | 0.1° | 0.1° |
| H13 | C26 | C27 | H14 | 0.0° | 0.2° |
| H15 | C3 | C4 | H17 | 58.0° | 179.2° |
| H15 | C3 | C4 | H18 | 177.7° | 59.1° |
| H16 | C3 | C4 | H17 | 61.8° | 59.3° |
| H16 | C3 | C4 | H18 | 57.8° | 60.8° |
| H17 | C4 | C7 | H23 | 64.3° | 177.8° |
| H18 | C4 | C7 | H23 | 176.0° | 57.7° |
| H19 | C5 | C6 | H21 | 58.3° | 61.0° |
| H19 | C5 | C6 | H22 | 61.3° | 59.2° |
| H20 | C5 | C6 | H21 | 178.2° | 59.1° |
| H20 | C5 | C6 | H22 | 58.6° | 179.2° |
| H21 | C6 | C7 | H23 | 175.7° | 57.6° |
| H22 | C6 | C7 | H23 | 64.7° | 177.8° |
