A1CTJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C9 | doub | 1.39Å | 1.37Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.37Å | Aromatic |
| CL1 | C16 | sing | 1.74Å | 1.76Å | |
| C9 | C3 | sing | 1.38Å | 1.42Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.44Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.36Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.33Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.37Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.53Å | |
| C3 | C2 | doub | 1.40Å | 1.38Å | Aromatic |
| C12 | C2 | sing | 1.40Å | 1.37Å | Aromatic |
| C12 | N4 | sing | 1.39Å | 1.37Å | Aromatic |
| CL2 | C18 | sing | 1.74Å | 1.74Å | |
| C4 | N3 | sing | 1.47Å | 1.34Å | |
| C18 | C19 | doub | 1.38Å | 1.37Å | Aromatic |
| C2 | N2 | sing | 1.36Å | 1.36Å | Aromatic |
| C15 | N5 | sing | 1.40Å | 1.43Å | |
| C15 | C20 | doub | 1.39Å | 1.34Å | Aromatic |
| C5 | N3 | sing | 1.47Å | 1.42Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| N5 | C14 | sing | 1.35Å | 1.39Å | |
| C13 | N4 | sing | 1.46Å | 1.40Å | |
| C13 | C14 | sing | 1.51Å | 1.54Å | |
| N4 | C1 | sing | 1.37Å | 1.34Å | Aromatic |
| C14 | O2 | doub | 1.21Å | 1.20Å | |
| N3 | C8 | sing | 1.47Å | 1.39Å | |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | O1 | sing | 1.43Å | 1.39Å | |
| C20 | CL3 | sing | 1.74Å | 1.76Å | |
| N2 | C1 | doub | 1.31Å | 1.32Å | Aromatic |
| C8 | C7 | sing | 1.53Å | 1.54Å | |
| C1 | N1 | sing | 1.38Å | 1.43Å | |
| O1 | C7 | sing | 1.43Å | 1.37Å | |
| C8 | H1 | sing | 1.09Å | 1.10Å | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| N1 | H11 | sing | 0.97Å | 1.00Å | |
| C4 | H12 | sing | 1.09Å | 1.10Å | |
| C4 | H13 | sing | 1.09Å | 1.10Å | |
| C5 | H14 | sing | 1.09Å | 1.10Å | |
| C5 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| N5 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C10 | C11 | 122.5° | 120.4° |
| C10 | C9 | C3 | 123.0° | 120.5° |
| C10 | C9 | H3 | 118.5° | 119.8° |
| C9 | C10 | H4 | 118.7° | 119.8° |
| C10 | C11 | C12 | 114.5° | 119.9° |
| C11 | C10 | H4 | 118.7° | 119.8° |
| C10 | C11 | H5 | 122.8° | 120.1° |
| CL1 | C16 | C17 | 119.1° | 120.0° |
| CL1 | C16 | C15 | 118.1° | 120.0° |
| C9 | C3 | C4 | 124.3° | 120.1° |
| C9 | C3 | C2 | 114.7° | 119.8° |
| C3 | C9 | H3 | 118.6° | 119.7° |
| C11 | C12 | C2 | 122.5° | 120.0° |
| C11 | C12 | N4 | 129.5° | 133.9° |
| C12 | C11 | H5 | 122.8° | 120.1° |
| C16 | C17 | C18 | 121.6° | 120.0° |
| C17 | C16 | C15 | 122.8° | 120.0° |
| C16 | C17 | H18 | 119.2° | 120.0° |
| C17 | C18 | CL2 | 121.2° | 119.9° |
| C17 | C18 | C19 | 119.5° | 120.2° |
| C18 | C17 | H18 | 119.2° | 120.0° |
| C16 | C15 | N5 | 120.9° | 120.1° |
| C16 | C15 | C20 | 113.3° | 119.8° |
| C4 | C3 | C2 | 121.0° | 120.1° |
| C3 | C4 | N3 | 112.1° | 109.5° |
| C3 | C4 | H12 | 108.8° | 109.5° |
| C3 | C4 | H13 | 108.8° | 109.5° |
| C3 | C2 | C12 | 122.7° | 119.5° |
| C3 | C2 | N2 | 129.9° | 133.4° |
| C2 | C12 | N4 | 107.9° | 106.1° |
| C12 | C2 | N2 | 107.4° | 107.1° |
| C12 | N4 | C13 | 127.5° | 126.4° |
| C12 | N4 | C1 | 105.7° | 107.3° |
| CL2 | C18 | C19 | 119.1° | 119.9° |
| C4 | N3 | C5 | 114.4° | 111.0° |
| C4 | N3 | C8 | 106.9° | 111.0° |
| N3 | C4 | H12 | 108.8° | 109.5° |
| N3 | C4 | H13 | 108.8° | 109.4° |
| C18 | C19 | C20 | 115.7° | 120.0° |
| C18 | C19 | H19 | 122.1° | 120.0° |
| C2 | N2 | C1 | 107.3° | 109.6° |
| N5 | C15 | C20 | 125.8° | 120.1° |
| C15 | N5 | C14 | 122.9° | 120.0° |
| C15 | N5 | H21 | 118.5° | 120.0° |
| C15 | C20 | C19 | 126.9° | 120.0° |
| C15 | C20 | CL3 | 117.3° | 120.0° |
| N3 | C5 | C6 | 116.8° | 109.3° |
| C5 | N3 | C8 | 111.5° | 110.7° |
| N3 | C5 | H14 | 107.6° | 109.5° |
| N3 | C5 | H15 | 107.6° | 109.5° |
| C5 | C6 | O1 | 110.6° | 109.3° |
| C5 | C6 | H8 | 109.2° | 109.5° |
| C5 | C6 | H9 | 109.2° | 109.5° |
| C6 | C5 | H14 | 107.6° | 109.5° |
| C6 | C5 | H15 | 107.6° | 109.5° |
| N5 | C14 | C13 | 111.9° | 120.0° |
| N5 | C14 | O2 | 123.4° | 120.0° |
| C14 | N5 | H21 | 118.5° | 120.1° |
| N4 | C13 | C14 | 107.7° | 109.5° |
| C13 | N4 | C1 | 126.7° | 126.4° |
| N4 | C13 | H16 | 109.9° | 109.5° |
| N4 | C13 | H17 | 109.9° | 109.5° |
| C13 | C14 | O2 | 124.7° | 120.0° |
| C14 | C13 | H16 | 110.0° | 109.4° |
| C14 | C13 | H17 | 109.9° | 109.5° |
| N4 | C1 | N2 | 111.7° | 109.9° |
| N4 | C1 | N1 | 119.6° | 125.0° |
| N3 | C8 | C7 | 115.3° | 109.3° |
| N3 | C8 | H1 | 108.0° | 109.5° |
| N3 | C8 | H2 | 108.0° | 109.5° |
| C19 | C20 | CL3 | 115.8° | 120.0° |
| C20 | C19 | H19 | 122.1° | 120.0° |
| C6 | O1 | C7 | 113.1° | 113.7° |
| O1 | C6 | H8 | 109.2° | 109.6° |
| O1 | C6 | H9 | 109.2° | 109.5° |
| N2 | C1 | N1 | 128.5° | 125.1° |
| C8 | C7 | O1 | 110.2° | 109.3° |
| C7 | C8 | H1 | 108.0° | 109.5° |
| C7 | C8 | H2 | 108.0° | 109.6° |
| C8 | C7 | H6 | 109.3° | 109.5° |
| C8 | C7 | H7 | 109.3° | 109.6° |
| C1 | N1 | H10 | 109.5° | 120.0° |
| C1 | N1 | H11 | 109.5° | 120.0° |
| O1 | C7 | H6 | 109.3° | 109.4° |
| O1 | C7 | H7 | 109.3° | 109.5° |
| H1 | C8 | H2 | 109.5° | 109.5° |
| H6 | C7 | H7 | 109.4° | 109.5° |
| H8 | C6 | H9 | 109.4° | 109.5° |
| H10 | N1 | H11 | 109.5° | 120.0° |
| H12 | C4 | H13 | 109.5° | 109.5° |
| H14 | C5 | H15 | 109.5° | 109.5° |
| H16 | C13 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C10 | C11 | H4 | 180.0° | 180.0° |
| C10 | C9 | C3 | H3 | 180.0° | 179.8° |
| C9 | C10 | C11 | C12 | 4.5° | 0.0° |
| C10 | C9 | C3 | C4 | 178.0° | 179.7° |
| C10 | C9 | C3 | C2 | 2.6° | 0.1° |
| C9 | C10 | C11 | H5 | 175.5° | 180.0° |
| C11 | C10 | C9 | C3 | 4.4° | 0.0° |
| C10 | C11 | C12 | H5 | 180.0° | 180.0° |
| C10 | C11 | C12 | C2 | 3.5° | 0.0° |
| C10 | C11 | C12 | N4 | 179.3° | 180.0° |
| C11 | C10 | C9 | H3 | 175.6° | 179.8° |
| CL1 | C16 | C17 | C15 | 177.7° | 180.0° |
| CL1 | C16 | C17 | C18 | 175.6° | 180.0° |
| CL1 | C16 | C15 | N5 | 4.1° | 0.0° |
| CL1 | C16 | C15 | C20 | 177.9° | 179.8° |
| CL1 | C16 | C17 | H18 | 4.4° | 0.0° |
| C9 | C3 | C4 | C2 | 179.4° | 179.7° |
| C9 | C3 | C2 | C12 | 1.5° | 0.1° |
| C9 | C3 | C4 | N3 | 111.4° | 100.0° |
| C9 | C3 | C2 | N2 | 176.7° | 179.9° |
| C3 | C9 | C10 | H4 | 175.7° | 180.0° |
| C9 | C3 | C4 | H12 | 9.0° | 20.1° |
| C9 | C3 | C4 | H13 | 128.2° | 140.1° |
| C11 | C12 | C2 | C3 | 2.2° | 0.0° |
| C11 | C12 | C2 | N4 | 176.6° | 180.0° |
| C11 | C12 | C2 | N2 | 176.4° | 180.0° |
| C11 | C12 | N4 | C13 | 4.7° | 0.1° |
| C11 | C12 | N4 | C1 | 177.4° | 180.0° |
| C12 | C11 | C10 | H4 | 175.5° | 180.0° |
| C16 | C17 | C18 | H18 | 180.0° | 180.0° |
| C16 | C17 | C18 | CL2 | 178.7° | 179.9° |
| C16 | C17 | C18 | C19 | 3.2° | 0.3° |
| C17 | C16 | C15 | N5 | 178.2° | 179.9° |
| C17 | C16 | C15 | C20 | 0.2° | 0.2° |
| C18 | C17 | C16 | C15 | 2.1° | 0.0° |
| C17 | C18 | CL2 | C19 | 175.5° | 179.8° |
| C17 | C18 | C19 | C20 | 2.1° | 0.2° |
| C17 | C18 | C19 | H19 | 177.9° | 179.9° |
| C16 | C15 | N5 | C20 | 177.7° | 179.7° |
| C16 | C15 | N5 | C14 | 94.6° | 91.2° |
| C16 | C15 | C20 | C19 | 1.3° | 0.2° |
| C16 | C15 | C20 | CL3 | 179.7° | 179.7° |
| C15 | C16 | C17 | H18 | 177.9° | 180.0° |
| C16 | C15 | N5 | H21 | 85.4° | 88.9° |
| C4 | C3 | C2 | C12 | 179.0° | 179.7° |
| C3 | C4 | N3 | H12 | 120.4° | 120.0° |
| C3 | C4 | N3 | H13 | 120.4° | 120.0° |
| C4 | C3 | C2 | N2 | 2.7° | 0.3° |
| C3 | C4 | N3 | C5 | 69.6° | 170.0° |
| C3 | C4 | N3 | C8 | 166.4° | 66.4° |
| C4 | C3 | C9 | H3 | 2.0° | 0.1° |
| C3 | C4 | H12 | H13 | 118.8° | 120.0° |
| C3 | C2 | C12 | N2 | 178.6° | 180.0° |
| C3 | C2 | C12 | N4 | 178.8° | 180.0° |
| C2 | C3 | C4 | N3 | 69.2° | 79.7° |
| C3 | C2 | N2 | C1 | 179.9° | 180.0° |
| C2 | C3 | C9 | H3 | 177.4° | 179.7° |
| C2 | C3 | C4 | H12 | 170.4° | 160.3° |
| C2 | C3 | C4 | H13 | 51.1° | 40.3° |
| C2 | C12 | N4 | C13 | 179.1° | 180.0° |
| C2 | C12 | N4 | C1 | 1.1° | 0.0° |
| C12 | C2 | N2 | C1 | 1.4° | 0.0° |
| C2 | C12 | C11 | H5 | 176.5° | 180.0° |
| N4 | C12 | C2 | N2 | 0.2° | 0.0° |
| C12 | N4 | C13 | C1 | 177.6° | 180.0° |
| C12 | N4 | C13 | C14 | 73.4° | 90.0° |
| C12 | N4 | C1 | N2 | 2.0° | 0.0° |
| C12 | N4 | C1 | N1 | 178.0° | 180.0° |
| N4 | C12 | C11 | H5 | 0.7° | 0.0° |
| C12 | N4 | C13 | H16 | 166.9° | 29.9° |
| C12 | N4 | C13 | H17 | 46.4° | 150.0° |
| CL2 | C18 | C19 | C20 | 177.7° | 180.0° |
| CL2 | C18 | C17 | H18 | 1.2° | 0.1° |
| CL2 | C18 | C19 | H19 | 2.3° | 0.3° |
| C4 | N3 | C5 | C8 | 121.5° | 123.8° |
| C4 | N3 | C5 | C6 | 162.7° | 177.6° |
| C4 | N3 | C8 | C7 | 169.9° | 177.6° |
| C4 | N3 | C8 | H1 | 49.1° | 57.7° |
| C4 | N3 | C8 | H2 | 69.2° | 62.4° |
| N3 | C4 | H12 | H13 | 118.8° | 119.9° |
| C4 | N3 | C5 | H14 | 76.2° | 62.4° |
| C4 | N3 | C5 | H15 | 41.6° | 57.7° |
| C18 | C19 | C20 | C15 | 0.2° | 0.0° |
| C18 | C19 | C20 | H19 | 180.0° | 179.7° |
| C18 | C19 | C20 | CL3 | 178.6° | 180.0° |
| C19 | C18 | C17 | H18 | 176.8° | 179.7° |
| C2 | N2 | C1 | N4 | 2.1° | 0.0° |
| C2 | N2 | C1 | N1 | 177.7° | 180.0° |
| C15 | N5 | C14 | H21 | 180.0° | 179.9° |
| C15 | N5 | C14 | C13 | 175.3° | 175.0° |
| C15 | N5 | C14 | O2 | 2.7° | 5.0° |
| N5 | C15 | C20 | C19 | 179.2° | 180.0° |
| N5 | C15 | C20 | CL3 | 2.5° | 0.0° |
| C20 | C15 | N5 | C14 | 83.1° | 89.1° |
| C15 | C20 | C19 | CL3 | 178.4° | 180.0° |
| C15 | C20 | C19 | H19 | 179.8° | 179.7° |
| C20 | C15 | N5 | H21 | 96.9° | 90.9° |
| N3 | C5 | C6 | H14 | 121.1° | 120.0° |
| N3 | C5 | C6 | H15 | 121.1° | 119.9° |
| N3 | C5 | C6 | O1 | 46.1° | 56.9° |
| C5 | N3 | C8 | C7 | 44.2° | 58.6° |
| C5 | N3 | C8 | H1 | 76.7° | 178.5° |
| C5 | N3 | C8 | H2 | 165.0° | 61.4° |
| N3 | C5 | C6 | H8 | 74.1° | 63.1° |
| N3 | C5 | C6 | H9 | 166.2° | 176.8° |
| C5 | N3 | C4 | H12 | 50.8° | 50.0° |
| C5 | N3 | C4 | H13 | 170.0° | 69.9° |
| N3 | C5 | H14 | H15 | 116.6° | 120.1° |
| C6 | C5 | N3 | C8 | 41.2° | 58.6° |
| C5 | C6 | O1 | H8 | 120.2° | 120.0° |
| C5 | C6 | O1 | H9 | 120.2° | 119.9° |
| C5 | C6 | O1 | C7 | 54.9° | 58.7° |
| C5 | C6 | H8 | H9 | 119.5° | 120.0° |
| C6 | C5 | H14 | H15 | 116.7° | 120.1° |
| N5 | C14 | C13 | N4 | 161.2° | 180.0° |
| N5 | C14 | C13 | O2 | 177.9° | 180.0° |
| N5 | C14 | C13 | H16 | 79.1° | 60.0° |
| N5 | C14 | C13 | H17 | 41.5° | 59.9° |
| N4 | C13 | C14 | H16 | 119.7° | 120.0° |
| N4 | C13 | C14 | H17 | 119.7° | 120.1° |
| N4 | C13 | C14 | O2 | 16.8° | 0.0° |
| C13 | N4 | C1 | N2 | 180.0° | 180.0° |
| C13 | N4 | C1 | N1 | 4.0° | 0.0° |
| N4 | C13 | H16 | H17 | 120.8° | 120.1° |
| C14 | C13 | N4 | C1 | 104.2° | 90.0° |
| C14 | C13 | H16 | H17 | 120.8° | 120.0° |
| C13 | C14 | N5 | H21 | 4.7° | 4.9° |
| N4 | C1 | N2 | N1 | 175.6° | 180.0° |
| N4 | C1 | N1 | H10 | 175.3° | 180.0° |
| N4 | C1 | N1 | H11 | 55.2° | 0.1° |
| C1 | N4 | C13 | H16 | 15.5° | 150.0° |
| C1 | N4 | C13 | H17 | 136.1° | 30.0° |
| O2 | C14 | C13 | H16 | 103.0° | 120.0° |
| O2 | C14 | C13 | H17 | 136.5° | 120.0° |
| O2 | C14 | N5 | H21 | 177.3° | 175.1° |
| N3 | C8 | C7 | H1 | 120.8° | 119.9° |
| N3 | C8 | C7 | H2 | 120.8° | 120.0° |
| N3 | C8 | C7 | O1 | 53.6° | 56.9° |
| N3 | C8 | H1 | H2 | 117.4° | 120.1° |
| N3 | C8 | C7 | H6 | 173.7° | 176.8° |
| N3 | C8 | C7 | H7 | 66.6° | 63.1° |
| C8 | N3 | C4 | H12 | 73.2° | 173.6° |
| C8 | N3 | C4 | H13 | 46.0° | 53.7° |
| C8 | N3 | C5 | H14 | 162.3° | 61.3° |
| C8 | N3 | C5 | H15 | 79.9° | 178.6° |
| C6 | O1 | C7 | C8 | 58.4° | 58.7° |
| C6 | O1 | C7 | H6 | 178.6° | 178.6° |
| C6 | O1 | C7 | H7 | 61.7° | 61.3° |
| O1 | C6 | H8 | H9 | 119.5° | 120.1° |
| O1 | C6 | C5 | H14 | 167.1° | 63.1° |
| O1 | C6 | C5 | H15 | 75.0° | 176.8° |
| CL3 | C20 | C19 | H19 | 1.4° | 0.4° |
| N2 | C1 | N1 | H10 | 0.0° | 0.0° |
| N2 | C1 | N1 | H11 | 120.0° | 180.0° |
| C8 | C7 | O1 | H6 | 120.1° | 119.9° |
| C8 | C7 | O1 | H7 | 120.1° | 120.0° |
| C7 | C8 | H1 | H2 | 117.4° | 120.1° |
| C8 | C7 | H6 | H7 | 119.7° | 120.2° |
| C1 | N1 | H10 | H11 | 120.0° | 180.0° |
| O1 | C7 | C8 | H1 | 67.3° | 176.8° |
| O1 | C7 | C8 | H2 | 174.4° | 63.1° |
| O1 | C7 | H6 | H7 | 119.6° | 120.1° |
| C7 | O1 | C6 | H8 | 65.3° | 61.3° |
| C7 | O1 | C6 | H9 | 175.0° | 178.6° |
| H1 | C8 | C7 | H6 | 52.9° | 63.3° |
| H1 | C8 | C7 | H7 | 172.6° | 56.8° |
| H2 | C8 | C7 | H6 | 65.5° | 56.7° |
| H2 | C8 | C7 | H7 | 54.3° | 176.9° |
| H3 | C9 | C10 | H4 | 4.3° | 0.2° |
| H4 | C10 | C11 | H5 | 4.5° | 0.0° |
| H8 | C6 | C5 | H14 | 47.0° | 176.9° |
| H8 | C6 | C5 | H15 | 164.8° | 56.8° |
| H9 | C6 | C5 | H14 | 72.7° | 56.9° |
| H9 | C6 | C5 | H15 | 45.2° | 63.2° |
