A1CTO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.36Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| CL2 | C20 | sing | 1.74Å | 1.73Å | |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| C2 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C11 | sing | 1.39Å | 1.37Å | Aromatic |
| C19 | C14 | sing | 1.38Å | 1.36Å | Aromatic |
| C6 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | N3 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | N1 | sing | 1.36Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.51Å | 1.51Å | |
| C15 | O2 | sing | 1.43Å | 1.40Å | |
| N4 | C11 | sing | 1.40Å | 1.42Å | |
| N4 | C10 | sing | 1.35Å | 1.34Å | |
| C14 | C13 | doub | 1.38Å | 1.37Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| N3 | C9 | sing | 1.46Å | 1.47Å | |
| N3 | C8 | sing | 1.37Å | 1.37Å | Aromatic |
| C9 | C10 | sing | 1.51Å | 1.53Å | |
| C10 | O1 | doub | 1.21Å | 1.23Å | |
| C18 | C16 | sing | 1.53Å | 1.49Å | |
| N1 | C8 | doub | 1.31Å | 1.33Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | CL1 | sing | 1.74Å | 1.69Å | |
| O2 | C16 | sing | 1.43Å | 1.40Å | |
| C8 | N2 | sing | 1.38Å | 1.34Å | |
| C16 | C17 | sing | 1.53Å | 1.50Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| N4 | H11 | sing | 0.97Å | 1.00Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C4 | C5 | 121.1° | 120.4° |
| C4 | C3 | C2 | 123.5° | 120.5° |
| C4 | C3 | H4 | 118.2° | 119.7° |
| C3 | C4 | H5 | 119.5° | 119.8° |
| C4 | C5 | C6 | 116.8° | 119.8° |
| C5 | C4 | H5 | 119.5° | 119.7° |
| C4 | C5 | H6 | 121.6° | 120.1° |
| C3 | C2 | C1 | 123.7° | 120.1° |
| C3 | C2 | C7 | 114.9° | 119.7° |
| C2 | C3 | H4 | 118.3° | 119.8° |
| CL2 | C20 | C19 | 121.7° | 120.1° |
| CL2 | C20 | C11 | 117.4° | 120.1° |
| C5 | C6 | C7 | 122.3° | 120.0° |
| C5 | C6 | N3 | 132.0° | 133.9° |
| C6 | C5 | H6 | 121.6° | 120.1° |
| C1 | C2 | C7 | 121.4° | 120.1° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C7 | C6 | 121.5° | 119.5° |
| C2 | C7 | N1 | 129.5° | 133.4° |
| C19 | C20 | C11 | 120.7° | 119.9° |
| C20 | C19 | C14 | 121.3° | 120.1° |
| C20 | C19 | H22 | 119.4° | 120.0° |
| C20 | C11 | N4 | 120.5° | 120.1° |
| C20 | C11 | C12 | 117.1° | 119.9° |
| C19 | C14 | C15 | 119.2° | 119.9° |
| C19 | C14 | C13 | 119.7° | 120.2° |
| C14 | C19 | H22 | 119.4° | 120.0° |
| C7 | C6 | N3 | 105.7° | 106.2° |
| C6 | C7 | N1 | 109.0° | 107.1° |
| C6 | N3 | C9 | 124.6° | 126.4° |
| C6 | N3 | C8 | 108.1° | 107.2° |
| C7 | N1 | C8 | 106.6° | 109.6° |
| C14 | C15 | O2 | 114.3° | 109.4° |
| C15 | C14 | C13 | 121.1° | 119.9° |
| C14 | C15 | H13 | 108.2° | 109.5° |
| C14 | C15 | H14 | 108.2° | 109.5° |
| C15 | O2 | C16 | 113.8° | 114.0° |
| O2 | C15 | H13 | 108.3° | 109.5° |
| O2 | C15 | H14 | 108.2° | 109.5° |
| C11 | N4 | C10 | 124.3° | 120.0° |
| N4 | C11 | C12 | 122.5° | 120.0° |
| C11 | N4 | H11 | 117.9° | 120.0° |
| N4 | C10 | C9 | 115.0° | 120.0° |
| N4 | C10 | O1 | 123.2° | 120.0° |
| C10 | N4 | H11 | 117.8° | 120.0° |
| C14 | C13 | C12 | 118.9° | 120.1° |
| C14 | C13 | H12 | 120.6° | 120.0° |
| C11 | C12 | C13 | 122.3° | 119.9° |
| C11 | C12 | CL1 | 119.0° | 120.1° |
| C9 | N3 | C8 | 127.3° | 126.4° |
| N3 | C9 | C10 | 109.8° | 109.5° |
| N3 | C9 | H9 | 109.4° | 109.5° |
| N3 | C9 | H10 | 109.4° | 109.5° |
| N3 | C8 | N1 | 110.7° | 109.9° |
| N3 | C8 | N2 | 122.6° | 125.0° |
| C9 | C10 | O1 | 121.7° | 120.0° |
| C10 | C9 | H9 | 109.4° | 109.5° |
| C10 | C9 | H10 | 109.4° | 109.4° |
| C18 | C16 | O2 | 108.6° | 109.5° |
| C18 | C16 | C17 | 113.6° | 109.5° |
| C18 | C16 | H15 | 110.3° | 109.5° |
| C16 | C18 | H19 | 109.5° | 109.5° |
| C16 | C18 | H20 | 109.5° | 109.5° |
| C16 | C18 | H21 | 109.5° | 109.5° |
| N1 | C8 | N2 | 126.8° | 125.1° |
| C13 | C12 | CL1 | 118.7° | 120.1° |
| C12 | C13 | H12 | 120.5° | 119.9° |
| O2 | C16 | C17 | 102.2° | 109.4° |
| O2 | C16 | H15 | 111.6° | 109.5° |
| C8 | N2 | H8 | 109.5° | 120.0° |
| C8 | N2 | H7 | 109.5° | 120.0° |
| C17 | C16 | H15 | 110.3° | 109.4° |
| C16 | C17 | H18 | 109.5° | 109.5° |
| C16 | C17 | H16 | 109.5° | 109.5° |
| C16 | C17 | H17 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H1 | 109.5° | 109.5° |
| H3 | C1 | H1 | 109.5° | 109.4° |
| H8 | N2 | H7 | 109.5° | 120.0° |
| H9 | C9 | H10 | 109.5° | 109.5° |
| H13 | C15 | H14 | 109.5° | 109.5° |
| H18 | C17 | H16 | 109.4° | 109.5° |
| H18 | C17 | H17 | 109.5° | 109.5° |
| H16 | C17 | H17 | 109.5° | 109.4° |
| H19 | C18 | H20 | 109.5° | 109.4° |
| H19 | C18 | H21 | 109.5° | 109.4° |
| H20 | C18 | H21 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| C4 | C3 | C2 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C4 | C3 | C2 | C1 | 179.7° | 180.0° |
| C4 | C3 | C2 | C7 | 0.3° | 0.2° |
| C3 | C4 | C5 | H6 | 179.9° | 179.9° |
| C5 | C4 | C3 | C2 | 0.4° | 0.1° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.2° | 0.2° |
| C4 | C5 | C6 | N3 | 177.8° | 180.0° |
| C5 | C4 | C3 | H4 | 179.6° | 179.9° |
| C3 | C2 | C1 | C7 | 180.0° | 179.8° |
| C3 | C2 | C7 | C6 | 0.0° | 0.5° |
| C3 | C2 | C7 | N1 | 177.3° | 179.7° |
| C3 | C2 | C1 | H2 | 90.0° | 89.7° |
| C3 | C2 | C1 | H3 | 150.0° | 30.3° |
| C3 | C2 | C1 | H1 | 30.0° | 150.2° |
| C2 | C3 | C4 | H5 | 179.6° | 180.0° |
| CL2 | C20 | C19 | C11 | 175.5° | 179.6° |
| CL2 | C20 | C19 | C14 | 176.7° | 180.0° |
| CL2 | C20 | C11 | N4 | 3.3° | 0.2° |
| CL2 | C20 | C11 | C12 | 176.4° | 180.0° |
| CL2 | C20 | C19 | H22 | 3.3° | 0.2° |
| C5 | C6 | C7 | C2 | 0.2° | 0.5° |
| C5 | C6 | C7 | N3 | 178.5° | 179.8° |
| C5 | C6 | C7 | N1 | 178.1° | 179.7° |
| C5 | C6 | N3 | C9 | 1.9° | 0.0° |
| C5 | C6 | N3 | C8 | 177.7° | 179.4° |
| C6 | C5 | C4 | H5 | 179.9° | 180.0° |
| C1 | C2 | C7 | C6 | 180.0° | 179.8° |
| C1 | C2 | C7 | N1 | 2.7° | 0.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H1 | 120.0° | 120.0° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| C1 | C2 | C3 | H4 | 0.4° | 0.1° |
| C2 | C7 | C6 | N1 | 177.9° | 179.8° |
| C2 | C7 | C6 | N3 | 178.2° | 179.7° |
| C2 | C7 | N1 | C8 | 177.6° | 180.0° |
| C7 | C2 | C1 | H2 | 90.0° | 90.0° |
| C7 | C2 | C1 | H3 | 30.0° | 150.0° |
| C7 | C2 | C1 | H1 | 150.0° | 30.0° |
| C7 | C2 | C3 | H4 | 179.6° | 179.8° |
| C20 | C19 | C14 | H22 | 180.0° | 179.8° |
| C20 | C19 | C14 | C15 | 177.3° | 179.8° |
| C19 | C20 | C11 | N4 | 179.1° | 179.8° |
| C20 | C19 | C14 | C13 | 0.3° | 0.2° |
| C19 | C20 | C11 | C12 | 0.6° | 0.4° |
| C11 | C20 | C19 | C14 | 1.2° | 0.4° |
| C20 | C11 | N4 | C12 | 179.7° | 179.8° |
| C20 | C11 | N4 | C10 | 100.1° | 89.1° |
| C20 | C11 | C12 | C13 | 0.7° | 0.2° |
| C20 | C11 | C12 | CL1 | 178.3° | 179.7° |
| C20 | C11 | N4 | H11 | 79.9° | 90.9° |
| C11 | C20 | C19 | H22 | 178.8° | 179.7° |
| C19 | C14 | C15 | C13 | 177.6° | 180.0° |
| C19 | C14 | C15 | O2 | 173.6° | 90.0° |
| C19 | C14 | C13 | C12 | 1.0° | 0.1° |
| C19 | C14 | C13 | H12 | 179.0° | 180.0° |
| C19 | C14 | C15 | H13 | 65.7° | 30.0° |
| C19 | C14 | C15 | H14 | 53.0° | 150.0° |
| C7 | C6 | N3 | C9 | 179.8° | 179.8° |
| C7 | C6 | N3 | C8 | 0.6° | 0.4° |
| C6 | C7 | N1 | C8 | 0.0° | 0.2° |
| C7 | C6 | C5 | H6 | 179.8° | 179.8° |
| N3 | C6 | C7 | N1 | 0.4° | 0.2° |
| C6 | N3 | C9 | C8 | 179.5° | 179.3° |
| C6 | N3 | C9 | C10 | 73.2° | 90.0° |
| C6 | N3 | C8 | N1 | 0.6° | 0.6° |
| C6 | N3 | C8 | N2 | 178.9° | 180.0° |
| N3 | C6 | C5 | H6 | 2.2° | 0.0° |
| C6 | N3 | C9 | H9 | 166.7° | 150.0° |
| C6 | N3 | C9 | H10 | 46.8° | 30.0° |
| C7 | N1 | C8 | N3 | 0.4° | 0.5° |
| C7 | N1 | C8 | N2 | 179.1° | 179.9° |
| C14 | C15 | O2 | H13 | 120.7° | 120.0° |
| C14 | C15 | O2 | H14 | 120.7° | 120.0° |
| C15 | C14 | C13 | C12 | 178.6° | 179.9° |
| C14 | C15 | O2 | C16 | 90.4° | 180.0° |
| C15 | C14 | C13 | H12 | 1.4° | 0.1° |
| C14 | C15 | H13 | H14 | 117.8° | 120.0° |
| C15 | C14 | C19 | H22 | 2.6° | 0.0° |
| O2 | C15 | C14 | C13 | 4.0° | 90.0° |
| C15 | O2 | C16 | C18 | 74.8° | 150.0° |
| C15 | O2 | C16 | C17 | 164.9° | 90.0° |
| O2 | C15 | H13 | H14 | 117.8° | 120.0° |
| C15 | O2 | C16 | H15 | 47.0° | 30.0° |
| C11 | N4 | C10 | H11 | 180.0° | 180.0° |
| C11 | N4 | C10 | C9 | 178.7° | 175.0° |
| C11 | N4 | C10 | O1 | 1.6° | 5.0° |
| N4 | C11 | C12 | C13 | 179.6° | 180.0° |
| N4 | C11 | C12 | CL1 | 1.4° | 0.1° |
| C10 | N4 | C11 | C12 | 80.2° | 91.1° |
| N4 | C10 | C9 | N3 | 158.8° | 180.0° |
| N4 | C10 | C9 | O1 | 177.2° | 180.0° |
| N4 | C10 | C9 | H9 | 81.1° | 60.0° |
| N4 | C10 | C9 | H10 | 38.8° | 60.0° |
| C14 | C13 | C12 | C11 | 1.5° | 0.1° |
| C14 | C13 | C12 | H12 | 180.0° | 179.9° |
| C14 | C13 | C12 | CL1 | 177.5° | 180.0° |
| C13 | C14 | C15 | H13 | 116.7° | 150.0° |
| C13 | C14 | C15 | H14 | 124.7° | 30.0° |
| C13 | C14 | C19 | H22 | 179.7° | 180.0° |
| C11 | C12 | C13 | CL1 | 179.0° | 179.9° |
| C12 | C11 | N4 | H11 | 99.8° | 88.9° |
| C11 | C12 | C13 | H12 | 178.5° | 180.0° |
| N3 | C9 | C10 | H9 | 120.0° | 120.0° |
| N3 | C9 | C10 | H10 | 120.0° | 120.0° |
| N3 | C9 | C10 | O1 | 24.0° | 0.0° |
| C9 | N3 | C8 | N1 | 179.8° | 179.9° |
| C9 | N3 | C8 | N2 | 0.7° | 0.6° |
| N3 | C9 | H9 | H10 | 119.9° | 120.0° |
| C8 | N3 | C9 | C10 | 107.3° | 89.3° |
| N3 | C8 | N1 | N2 | 179.5° | 179.5° |
| N3 | C8 | N2 | H8 | 179.4° | 179.5° |
| N3 | C8 | N2 | H7 | 59.4° | 0.6° |
| C8 | N3 | C9 | H9 | 12.7° | 30.7° |
| C8 | N3 | C9 | H10 | 132.6° | 150.8° |
| C10 | C9 | H9 | H10 | 119.8° | 120.0° |
| C9 | C10 | N4 | H11 | 1.3° | 5.0° |
| O1 | C10 | C9 | H9 | 96.0° | 120.0° |
| O1 | C10 | C9 | H10 | 144.1° | 120.0° |
| O1 | C10 | N4 | H11 | 178.4° | 175.0° |
| C18 | C16 | O2 | C17 | 120.3° | 120.0° |
| C18 | C16 | O2 | H15 | 121.8° | 120.1° |
| C18 | C16 | C17 | H15 | 124.5° | 120.0° |
| C18 | C16 | C17 | H18 | 180.0° | 180.0° |
| C18 | C16 | C17 | H16 | 60.0° | 60.0° |
| C18 | C16 | C17 | H17 | 60.0° | 60.0° |
| C16 | C18 | H19 | H20 | 120.0° | 120.1° |
| C16 | C18 | H19 | H21 | 120.0° | 120.0° |
| C16 | C18 | H20 | H21 | 120.0° | 120.1° |
| N1 | C8 | N2 | H8 | 0.0° | 0.1° |
| N1 | C8 | N2 | H7 | 120.0° | 180.0° |
| CL1 | C12 | C13 | H12 | 2.5° | 0.1° |
| O2 | C16 | C17 | H15 | 118.8° | 120.0° |
| C16 | O2 | C15 | H13 | 30.3° | 60.0° |
| C16 | O2 | C15 | H14 | 148.9° | 60.0° |
| O2 | C16 | C17 | H18 | 63.3° | 60.0° |
| O2 | C16 | C17 | H16 | 176.7° | 60.0° |
| O2 | C16 | C17 | H17 | 56.7° | 179.9° |
| O2 | C16 | C18 | H19 | 180.0° | 60.0° |
| O2 | C16 | C18 | H20 | 60.0° | 180.0° |
| O2 | C16 | C18 | H21 | 60.0° | 60.0° |
| C8 | N2 | H8 | H7 | 120.0° | 179.9° |
| C16 | C17 | H18 | H16 | 120.0° | 120.0° |
| C16 | C17 | H18 | H17 | 120.0° | 120.0° |
| C16 | C17 | H16 | H17 | 120.0° | 120.0° |
| C17 | C16 | C18 | H19 | 67.1° | 180.0° |
| C17 | C16 | C18 | H20 | 172.9° | 60.0° |
| C17 | C16 | C18 | H21 | 52.9° | 60.0° |
| H2 | C1 | H3 | H1 | 120.0° | 120.1° |
| H4 | C3 | C4 | H5 | 0.4° | 0.0° |
| H5 | C4 | C5 | H6 | 0.1° | 0.0° |
| H15 | C16 | C17 | H18 | 55.5° | 60.0° |
| H15 | C16 | C17 | H16 | 64.5° | 180.0° |
| H15 | C16 | C17 | H17 | 175.5° | 60.0° |
| H15 | C16 | C18 | H19 | 57.4° | 60.1° |
| H15 | C16 | C18 | H20 | 62.7° | 60.0° |
| H15 | C16 | C18 | H21 | 177.3° | 180.0° |
| H18 | C17 | H16 | H17 | 120.0° | 120.0° |
| H19 | C18 | H20 | H21 | 120.0° | 119.9° |
