A1C9T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C1 | sing | 1.74Å | 1.74Å | |
| C1 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | N1 | sing | 1.33Å | 1.34Å | Aromatic |
| N1 | C5 | doub | 1.31Å | 1.34Å | Aromatic |
| C4 | C6 | sing | 1.48Å | 1.50Å | |
| C6 | O1 | doub | 1.22Å | 1.22Å | |
| C6 | N2 | sing | 1.35Å | 1.37Å | |
| N2 | C7 | sing | 1.46Å | 1.42Å | |
| C7 | C8 | sing | 1.53Å | 1.49Å | |
| C8 | C9 | sing | 1.53Å | 1.49Å | |
| C1 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C7 | C9 | sing | 1.53Å | 1.49Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| N2 | H4 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C1 | C2 | 119.4° | 120.3° |
| CL1 | C1 | C5 | 120.7° | 120.4° |
| C1 | C2 | C3 | 118.8° | 118.5° |
| C2 | C1 | C5 | 119.9° | 119.3° |
| C1 | C2 | H1 | 120.6° | 120.8° |
| C2 | C3 | C4 | 118.5° | 119.1° |
| C3 | C2 | H1 | 120.6° | 120.7° |
| C2 | C3 | H2 | 120.7° | 120.5° |
| C3 | C4 | N1 | 123.1° | 120.6° |
| C3 | C4 | C6 | 119.1° | 119.7° |
| C4 | C3 | H2 | 120.8° | 120.5° |
| C4 | N1 | C5 | 117.8° | 121.6° |
| N1 | C4 | C6 | 117.7° | 119.7° |
| N1 | C5 | C1 | 121.9° | 120.9° |
| N1 | C5 | H3 | 119.0° | 119.5° |
| C4 | C6 | O1 | 120.2° | 120.0° |
| C4 | C6 | N2 | 116.2° | 120.0° |
| O1 | C6 | N2 | 123.6° | 120.0° |
| C6 | N2 | C7 | 123.0° | 120.0° |
| C6 | N2 | H4 | 118.5° | 120.0° |
| N2 | C7 | C8 | 117.7° | 117.5° |
| N2 | C7 | C9 | 116.1° | 117.5° |
| N2 | C7 | H5 | 117.6° | 115.6° |
| C7 | N2 | H4 | 118.5° | 120.0° |
| C7 | C8 | C9 | 59.9° | 60.0° |
| C8 | C7 | C9 | 60.2° | 60.0° |
| C8 | C7 | H5 | 116.3° | 117.5° |
| C7 | C8 | H6 | 120.0° | 117.5° |
| C7 | C8 | H7 | 120.0° | 117.5° |
| C8 | C9 | C7 | 59.9° | 60.0° |
| C9 | C8 | H6 | 120.0° | 117.5° |
| C9 | C8 | H7 | 120.0° | 117.5° |
| C8 | C9 | H8 | 120.0° | 117.5° |
| C8 | C9 | H9 | 120.0° | 117.5° |
| C1 | C5 | H3 | 119.0° | 119.6° |
| C9 | C7 | H5 | 116.3° | 117.5° |
| C7 | C9 | H8 | 120.0° | 117.5° |
| C7 | C9 | H9 | 120.0° | 117.5° |
| H6 | C8 | H7 | 109.5° | 115.5° |
| H8 | C9 | H9 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C1 | C2 | C5 | 179.0° | 179.8° |
| CL1 | C1 | C2 | C3 | 179.1° | 179.7° |
| CL1 | C1 | C5 | N1 | 178.9° | 179.7° |
| CL1 | C1 | C2 | H1 | 0.9° | 0.3° |
| CL1 | C1 | C5 | H3 | 1.0° | 0.3° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.7° | 0.1° |
| C2 | C1 | C5 | N1 | 0.1° | 0.0° |
| C1 | C2 | C3 | H2 | 179.3° | 180.0° |
| C2 | C1 | C5 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | H2 | 180.0° | 179.9° |
| C2 | C3 | C4 | N1 | 1.7° | 0.0° |
| C2 | C3 | C4 | C6 | 179.9° | 179.9° |
| C3 | C2 | C1 | C5 | 0.1° | 0.1° |
| C3 | C4 | N1 | C6 | 178.4° | 180.0° |
| C3 | C4 | N1 | C5 | 1.8° | 0.0° |
| C3 | C4 | C6 | O1 | 165.9° | 0.0° |
| C3 | C4 | C6 | N2 | 15.1° | 180.0° |
| C4 | C3 | C2 | H1 | 179.4° | 180.0° |
| N1 | C4 | C6 | O1 | 15.6° | 180.0° |
| N1 | C4 | C6 | N2 | 163.3° | 0.1° |
| C4 | N1 | C5 | C1 | 1.0° | 0.0° |
| N1 | C4 | C3 | H2 | 178.3° | 179.9° |
| C4 | N1 | C5 | H3 | 179.0° | 180.0° |
| C5 | N1 | C4 | C6 | 179.8° | 180.0° |
| N1 | C5 | C1 | H3 | 180.0° | 180.0° |
| C4 | C6 | O1 | N2 | 178.9° | 179.9° |
| C4 | C6 | N2 | C7 | 166.6° | 180.0° |
| C6 | C4 | C3 | H2 | 0.1° | 0.0° |
| C4 | C6 | N2 | H4 | 13.4° | 0.1° |
| O1 | C6 | N2 | C7 | 14.4° | 0.1° |
| O1 | C6 | N2 | H4 | 165.6° | 180.0° |
| C6 | N2 | C7 | H4 | 180.0° | 179.9° |
| C6 | N2 | C7 | C8 | 156.9° | 155.0° |
| C6 | N2 | C7 | C9 | 88.5° | 136.4° |
| C6 | N2 | C7 | H5 | 55.9° | 9.4° |
| N2 | C7 | C8 | C9 | 105.7° | 107.5° |
| N2 | C7 | C8 | H5 | 147.6° | 145.0° |
| N2 | C7 | C9 | H5 | 144.8° | 145.1° |
| N2 | C7 | C8 | H6 | 144.9° | 145.0° |
| N2 | C7 | C8 | H7 | 3.7° | 0.0° |
| N2 | C7 | C9 | H8 | 142.1° | 0.1° |
| N2 | C7 | C9 | H9 | 1.0° | 145.0° |
| C7 | C8 | C9 | H6 | 109.4° | 107.5° |
| C7 | C8 | C9 | H7 | 109.4° | 107.5° |
| C8 | C7 | C9 | H5 | 106.7° | 107.4° |
| C7 | C8 | H6 | H7 | 144.8° | 145.7° |
| C8 | C7 | C9 | H8 | 109.4° | 107.5° |
| C8 | C7 | C9 | H9 | 109.4° | 107.5° |
| C8 | C7 | N2 | H4 | 23.1° | 25.0° |
| C9 | C8 | H6 | H7 | 144.8° | 145.6° |
| C8 | C9 | H8 | H9 | 144.8° | 145.8° |
| C5 | C1 | C2 | H1 | 179.9° | 180.0° |
| C7 | C9 | H8 | H9 | 144.8° | 145.6° |
| C9 | C7 | N2 | H4 | 91.5° | 43.6° |
| H1 | C2 | C3 | H2 | 0.7° | 0.1° |
| H5 | C7 | C8 | H6 | 2.8° | 0.0° |
| H5 | C7 | C8 | H7 | 143.9° | 145.0° |
| H5 | C7 | C9 | H8 | 2.8° | 145.0° |
| H5 | C7 | C9 | H9 | 143.9° | 0.1° |
| H5 | C7 | N2 | H4 | 124.1° | 170.7° |
| H6 | C8 | C9 | H8 | 0.0° | 145.0° |
| H6 | C8 | C9 | H9 | 141.1° | 0.1° |
| H7 | C8 | C9 | H8 | 141.1° | 0.1° |
| H7 | C8 | C9 | H9 | 0.0° | 145.0° |
