A1CTL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | N1 | doub | 1.32Å | 1.35Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | C2 | sing | 1.32Å | 1.32Å | Aromatic |
| CL3 | C15 | sing | 1.74Å | 1.75Å | |
| C4 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.56Å | |
| C2 | C6 | doub | 1.40Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.37Å | Aromatic |
| C5 | N3 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | N2 | sing | 1.36Å | 1.39Å | Aromatic |
| CL2 | C13 | sing | 1.74Å | 1.72Å | |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | N4 | sing | 1.40Å | 1.44Å | |
| C10 | C11 | doub | 1.39Å | 1.35Å | Aromatic |
| N4 | C9 | sing | 1.35Å | 1.42Å | |
| N3 | C8 | sing | 1.46Å | 1.46Å | |
| N3 | C7 | sing | 1.36Å | 1.31Å | Aromatic |
| N2 | C7 | doub | 1.30Å | 1.32Å | Aromatic |
| C9 | C8 | sing | 1.51Å | 1.50Å | |
| C9 | O1 | doub | 1.21Å | 1.23Å | |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | CL1 | sing | 1.74Å | 1.73Å | |
| 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 | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| N4 | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C3 | C4 | 121.8° | 121.2° |
| C3 | N1 | C2 | 119.6° | 122.4° |
| N1 | C3 | H4 | 119.1° | 119.5° |
| C3 | C4 | C5 | 117.7° | 118.8° |
| C4 | C3 | H4 | 119.1° | 119.3° |
| C3 | C4 | H5 | 121.1° | 120.6° |
| N1 | C2 | C1 | 119.2° | 119.9° |
| N1 | C2 | C6 | 122.3° | 120.3° |
| CL3 | C15 | C14 | 119.5° | 120.1° |
| CL3 | C15 | C10 | 118.2° | 120.1° |
| C4 | C5 | C6 | 119.5° | 118.7° |
| C4 | C5 | N3 | 133.9° | 135.2° |
| C5 | C4 | H5 | 121.1° | 120.6° |
| C1 | C2 | C6 | 118.5° | 119.8° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C6 | C5 | 118.8° | 118.6° |
| C2 | C6 | N2 | 135.5° | 134.5° |
| C15 | C14 | C13 | 117.3° | 120.1° |
| C14 | C15 | C10 | 122.1° | 119.9° |
| C15 | C14 | H13 | 121.4° | 120.0° |
| C14 | C13 | CL2 | 120.2° | 120.0° |
| C14 | C13 | C12 | 122.5° | 120.1° |
| C13 | C14 | H13 | 121.4° | 119.9° |
| C15 | C10 | N4 | 119.8° | 120.0° |
| C15 | C10 | C11 | 118.0° | 119.9° |
| C6 | C5 | N3 | 106.6° | 106.1° |
| C5 | C6 | N2 | 105.7° | 106.9° |
| C5 | N3 | C8 | 123.9° | 126.4° |
| C5 | N3 | C7 | 109.8° | 107.3° |
| C6 | N2 | C7 | 108.9° | 109.6° |
| CL2 | C13 | C12 | 117.3° | 120.0° |
| C13 | C12 | C11 | 116.9° | 120.1° |
| C13 | C12 | H12 | 121.5° | 119.9° |
| N4 | C10 | C11 | 122.0° | 120.1° |
| C10 | N4 | C9 | 117.9° | 120.0° |
| C10 | N4 | H11 | 121.0° | 120.0° |
| C10 | C11 | C12 | 123.1° | 119.9° |
| C10 | C11 | CL1 | 119.8° | 120.0° |
| N4 | C9 | C8 | 116.0° | 120.0° |
| N4 | C9 | O1 | 121.5° | 120.0° |
| C9 | N4 | H11 | 121.1° | 120.0° |
| C8 | N3 | C7 | 126.2° | 126.3° |
| N3 | C8 | C9 | 112.3° | 109.5° |
| N3 | C8 | H10 | 108.7° | 109.4° |
| N3 | C8 | H9 | 108.8° | 109.5° |
| N3 | C7 | N2 | 109.1° | 110.1° |
| N3 | C7 | H8 | 125.5° | 125.0° |
| N2 | C7 | H8 | 125.5° | 124.9° |
| C8 | C9 | O1 | 122.4° | 120.0° |
| C9 | C8 | H10 | 108.8° | 109.5° |
| C9 | C8 | H9 | 108.8° | 109.5° |
| C12 | C11 | CL1 | 117.0° | 120.1° |
| C11 | C12 | H12 | 121.6° | 120.0° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H1 | 109.4° | 109.4° |
| H3 | C1 | H1 | 109.5° | 109.5° |
| H10 | C8 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C3 | C4 | H4 | 180.0° | 180.0° |
| N1 | C3 | C4 | C5 | 4.0° | 0.3° |
| C3 | N1 | C2 | C1 | 179.6° | 180.0° |
| C3 | N1 | C2 | C6 | 1.6° | 0.2° |
| N1 | C3 | C4 | H5 | 176.0° | 180.0° |
| C4 | C3 | N1 | C2 | 1.3° | 0.0° |
| C3 | C4 | C5 | H5 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 3.9° | 0.3° |
| C3 | C4 | C5 | N3 | 176.2° | 180.0° |
| N1 | C2 | C1 | C6 | 178.8° | 179.7° |
| N1 | C2 | C6 | C5 | 1.6° | 0.2° |
| N1 | C2 | C6 | N2 | 178.4° | 179.8° |
| N1 | C2 | C1 | H2 | 0.0° | 90.3° |
| N1 | C2 | C1 | H3 | 120.0° | 29.7° |
| N1 | C2 | C1 | H1 | 120.0° | 149.7° |
| C2 | N1 | C3 | H4 | 178.6° | 180.0° |
| CL3 | C15 | C14 | C10 | 174.4° | 179.8° |
| CL3 | C15 | C14 | C13 | 177.0° | 180.0° |
| CL3 | C15 | C10 | N4 | 1.9° | 0.2° |
| CL3 | C15 | C10 | C11 | 174.4° | 179.8° |
| CL3 | C15 | C14 | H13 | 3.0° | 0.2° |
| C4 | C5 | C6 | C2 | 1.3° | 0.0° |
| C4 | C5 | C6 | N3 | 179.9° | 179.8° |
| C4 | C5 | C6 | N2 | 178.8° | 180.0° |
| C4 | C5 | N3 | C8 | 1.3° | 0.0° |
| C4 | C5 | N3 | C7 | 179.0° | 180.0° |
| C5 | C4 | C3 | H4 | 176.0° | 179.7° |
| C1 | C2 | C6 | C5 | 179.6° | 180.0° |
| C1 | C2 | C6 | N2 | 0.5° | 0.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H1 | 120.0° | 120.0° |
| C2 | C1 | H3 | H1 | 120.0° | 120.1° |
| C2 | C6 | C5 | N2 | 179.9° | 180.0° |
| C2 | C6 | C5 | N3 | 178.8° | 179.8° |
| C2 | C6 | N2 | C7 | 179.0° | 180.0° |
| C6 | C2 | C1 | H2 | 178.8° | 90.0° |
| C6 | C2 | C1 | H3 | 58.8° | 150.0° |
| C6 | C2 | C1 | H1 | 61.2° | 30.0° |
| C15 | C14 | C13 | H13 | 180.0° | 179.8° |
| C15 | C14 | C13 | CL2 | 175.7° | 180.0° |
| C15 | C14 | C13 | C12 | 3.1° | 0.0° |
| C14 | C15 | C10 | N4 | 176.3° | 180.0° |
| C14 | C15 | C10 | C11 | 0.1° | 0.5° |
| C13 | C14 | C15 | C10 | 2.7° | 0.2° |
| C14 | C13 | CL2 | C12 | 178.9° | 180.0° |
| C14 | C13 | C12 | C11 | 0.8° | 0.0° |
| C14 | C13 | C12 | H12 | 179.2° | 179.7° |
| C15 | C10 | N4 | C11 | 176.1° | 179.5° |
| C15 | C10 | N4 | C9 | 100.5° | 91.3° |
| C15 | C10 | C11 | C12 | 2.6° | 0.5° |
| C15 | C10 | C11 | CL1 | 175.5° | 179.5° |
| C10 | C15 | C14 | H13 | 177.3° | 180.0° |
| C15 | C10 | N4 | H11 | 79.5° | 88.7° |
| C6 | C5 | N3 | C8 | 178.8° | 179.7° |
| C6 | C5 | N3 | C7 | 0.9° | 0.3° |
| C5 | C6 | N2 | C7 | 0.9° | 0.0° |
| C6 | C5 | C4 | H5 | 176.1° | 180.0° |
| N3 | C5 | C6 | N2 | 1.1° | 0.2° |
| C5 | N3 | C8 | C7 | 179.7° | 180.0° |
| C5 | N3 | C7 | N2 | 0.4° | 0.3° |
| C5 | N3 | C8 | C9 | 73.3° | 85.0° |
| N3 | C5 | C4 | H5 | 3.8° | 0.3° |
| C5 | N3 | C8 | H10 | 166.3° | 35.0° |
| C5 | N3 | C8 | H9 | 47.2° | 155.0° |
| C5 | N3 | C7 | H8 | 179.6° | 179.9° |
| C6 | N2 | C7 | N3 | 0.4° | 0.2° |
| C6 | N2 | C7 | H8 | 179.6° | 179.9° |
| CL2 | C13 | C12 | C11 | 178.0° | 180.0° |
| CL2 | C13 | C12 | H12 | 2.0° | 0.3° |
| CL2 | C13 | C14 | H13 | 4.3° | 0.3° |
| C13 | C12 | C11 | C10 | 2.2° | 0.2° |
| C13 | C12 | C11 | H12 | 180.0° | 179.8° |
| C13 | C12 | C11 | CL1 | 175.9° | 179.8° |
| C12 | C13 | C14 | H13 | 176.9° | 179.7° |
| C10 | N4 | C9 | H11 | 180.0° | 179.9° |
| C10 | N4 | C9 | C8 | 178.2° | 175.0° |
| C10 | N4 | C9 | O1 | 1.9° | 5.0° |
| N4 | C10 | C11 | C12 | 178.8° | 180.0° |
| N4 | C10 | C11 | CL1 | 0.7° | 0.0° |
| C11 | C10 | N4 | C9 | 83.4° | 89.1° |
| C10 | C11 | C12 | CL1 | 178.1° | 180.0° |
| C10 | C11 | C12 | H12 | 177.8° | 180.0° |
| C11 | C10 | N4 | H11 | 96.6° | 90.8° |
| N4 | C9 | C8 | N3 | 149.5° | 180.0° |
| N4 | C9 | C8 | O1 | 176.2° | 180.0° |
| N4 | C9 | C8 | H10 | 90.1° | 60.1° |
| N4 | C9 | C8 | H9 | 29.1° | 60.0° |
| C8 | N3 | C7 | N2 | 179.4° | 179.7° |
| N3 | C8 | C9 | H10 | 120.4° | 119.9° |
| N3 | C8 | C9 | H9 | 120.4° | 120.0° |
| N3 | C8 | C9 | O1 | 26.7° | 0.1° |
| N3 | C8 | H10 | H9 | 118.7° | 120.0° |
| C8 | N3 | C7 | H8 | 0.6° | 0.1° |
| N3 | C7 | N2 | H8 | 180.0° | 179.8° |
| C7 | N3 | C8 | C9 | 107.0° | 95.0° |
| C7 | N3 | C8 | H10 | 13.4° | 145.0° |
| C7 | N3 | C8 | H9 | 132.5° | 25.0° |
| C9 | C8 | H10 | H9 | 118.7° | 120.1° |
| C8 | C9 | N4 | H11 | 1.8° | 4.9° |
| O1 | C9 | C8 | H10 | 93.7° | 120.0° |
| O1 | C9 | C8 | H9 | 147.1° | 120.0° |
| O1 | C9 | N4 | H11 | 178.0° | 175.1° |
| CL1 | C11 | C12 | H12 | 4.1° | 0.0° |
| H2 | C1 | H3 | H1 | 120.0° | 120.0° |
| H4 | C3 | C4 | H5 | 4.0° | 0.0° |
