A1ACA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C1 | doub | 1.33Å | 1.34Å | Aromatic |
| N | C | sing | 1.32Å | 1.32Å | Aromatic |
| CL | C | sing | 1.74Å | 1.74Å | |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C | N3 | doub | 1.32Å | 1.32Å | Aromatic |
| C2 | BR | sing | 1.89Å | 1.88Å | |
| C2 | C3 | doub | 1.40Å | 1.41Å | Aromatic |
| N3 | C3 | sing | 1.33Å | 1.35Å | Aromatic |
| C3 | N1 | sing | 1.39Å | 1.36Å | |
| N1 | C4 | sing | 1.40Å | 1.41Å | |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.51Å | 1.50Å | |
| C7 | N2 | sing | 1.40Å | 1.40Å | |
| C9 | C8 | sing | 1.51Å | 1.51Å | |
| N2 | C8 | sing | 1.34Å | 1.36Å | |
| C8 | O | doub | 1.21Å | 1.23Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| N2 | H6 | sing | 0.97Å | 1.00Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N | C | 113.9° | 121.0° |
| N | C1 | C2 | 122.3° | 119.2° |
| N | C1 | H3 | 118.9° | 120.4° |
| N | C | CL | 115.3° | 119.1° |
| N | C | N3 | 129.8° | 121.8° |
| CL | C | N3 | 114.9° | 119.1° |
| C1 | C2 | BR | 119.4° | 120.8° |
| C1 | C2 | C3 | 118.8° | 118.3° |
| C2 | C1 | H3 | 118.8° | 120.4° |
| C | N3 | C3 | 116.8° | 120.7° |
| BR | C2 | C3 | 121.8° | 120.9° |
| C2 | C3 | N3 | 118.4° | 119.0° |
| C2 | C3 | N1 | 124.1° | 120.5° |
| N3 | C3 | N1 | 117.4° | 120.5° |
| C3 | N1 | C4 | 128.7° | 120.0° |
| C3 | N1 | H8 | 115.6° | 120.0° |
| N1 | C4 | C5 | 123.3° | 120.2° |
| N1 | C4 | C11 | 115.8° | 120.2° |
| C4 | N1 | H8 | 115.6° | 120.0° |
| C5 | C4 | C11 | 119.8° | 119.6° |
| C4 | C5 | C6 | 120.8° | 120.4° |
| C4 | C5 | H1 | 119.6° | 119.8° |
| C4 | C11 | C10 | 119.6° | 119.9° |
| C4 | C11 | H7 | 120.2° | 120.0° |
| C5 | C6 | C7 | 118.5° | 120.2° |
| C6 | C5 | H1 | 119.6° | 119.9° |
| C5 | C6 | H2 | 120.7° | 119.9° |
| C11 | C10 | C7 | 119.8° | 120.8° |
| C11 | C10 | C9 | 132.1° | 132.8° |
| C10 | C11 | H7 | 120.2° | 120.1° |
| C6 | C7 | C10 | 121.3° | 119.1° |
| C6 | C7 | N2 | 129.4° | 130.7° |
| C7 | C6 | H2 | 120.7° | 119.9° |
| C7 | C10 | C9 | 108.1° | 106.4° |
| C10 | C7 | N2 | 109.3° | 110.2° |
| C10 | C9 | C8 | 103.3° | 104.1° |
| C10 | C9 | H4 | 111.0° | 110.5° |
| C10 | C9 | H5 | 111.0° | 110.5° |
| C7 | N2 | C8 | 111.8° | 112.2° |
| C7 | N2 | H6 | 124.1° | 123.9° |
| C9 | C8 | N2 | 107.6° | 107.2° |
| C9 | C8 | O | 126.9° | 126.4° |
| C8 | C9 | H4 | 111.0° | 110.5° |
| C8 | C9 | H5 | 111.0° | 110.5° |
| N2 | C8 | O | 125.5° | 126.4° |
| C8 | N2 | H6 | 124.1° | 123.9° |
| H4 | C9 | H5 | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N | C | CL | 178.5° | 179.7° |
| N | C1 | C2 | H3 | 180.0° | 179.7° |
| C1 | N | C | N3 | 0.6° | 0.5° |
| N | C1 | C2 | BR | 178.6° | 179.8° |
| N | C1 | C2 | C3 | 0.5° | 0.3° |
| N | C | CL | N3 | 179.3° | 179.8° |
| C | N | C1 | C2 | 0.3° | 0.5° |
| N | C | N3 | C3 | 0.1° | 0.2° |
| C | N | C1 | H3 | 179.7° | 179.8° |
| CL | C | N3 | C3 | 179.1° | 180.0° |
| C1 | C2 | BR | C3 | 179.1° | 179.9° |
| C1 | C2 | C3 | N3 | 1.1° | 0.0° |
| C1 | C2 | C3 | N1 | 177.0° | 180.0° |
| C | N3 | C3 | C2 | 0.8° | 0.0° |
| C | N3 | C3 | N1 | 177.0° | 180.0° |
| BR | C2 | C3 | N3 | 178.0° | 180.0° |
| BR | C2 | C3 | N1 | 2.1° | 0.1° |
| BR | C2 | C1 | H3 | 1.4° | 0.1° |
| C2 | C3 | N3 | N1 | 176.2° | 180.0° |
| C2 | C3 | N1 | C4 | 173.0° | 174.5° |
| C3 | C2 | C1 | H3 | 179.5° | 180.0° |
| C2 | C3 | N1 | H8 | 7.0° | 5.6° |
| N3 | C3 | N1 | C4 | 11.1° | 5.6° |
| N3 | C3 | N1 | H8 | 168.9° | 174.4° |
| C3 | N1 | C4 | H8 | 180.0° | 180.0° |
| C3 | N1 | C4 | C5 | 35.7° | 32.9° |
| C3 | N1 | C4 | C11 | 131.8° | 147.4° |
| N1 | C4 | C5 | C11 | 167.1° | 179.8° |
| N1 | C4 | C5 | C6 | 170.7° | 179.7° |
| N1 | C4 | C11 | C10 | 171.4° | 179.7° |
| N1 | C4 | C5 | H1 | 9.3° | 0.2° |
| N1 | C4 | C11 | H7 | 8.6° | 0.2° |
| C4 | C5 | C6 | H1 | 180.0° | 180.0° |
| C5 | C4 | C11 | C10 | 3.3° | 0.0° |
| C4 | C5 | C6 | C7 | 1.2° | 0.1° |
| C4 | C5 | C6 | H2 | 178.8° | 180.0° |
| C5 | C4 | C11 | H7 | 176.7° | 180.0° |
| C5 | C4 | N1 | H8 | 144.3° | 147.2° |
| C11 | C4 | C5 | C6 | 3.6° | 0.1° |
| C4 | C11 | C10 | H7 | 180.0° | 180.0° |
| C4 | C11 | C10 | C7 | 0.7° | 0.0° |
| C4 | C11 | C10 | C9 | 179.5° | 180.0° |
| C11 | C4 | C5 | H1 | 176.4° | 180.0° |
| C11 | C4 | N1 | H8 | 48.2° | 32.6° |
| C5 | C6 | C7 | H2 | 180.0° | 179.9° |
| C5 | C6 | C7 | C10 | 1.5° | 0.1° |
| C5 | C6 | C7 | N2 | 179.9° | 179.9° |
| C11 | C10 | C7 | C6 | 1.7° | 0.0° |
| C11 | C10 | C7 | C9 | 179.8° | 180.0° |
| C11 | C10 | C7 | N2 | 179.4° | 179.9° |
| C11 | C10 | C9 | C8 | 179.9° | 180.0° |
| C11 | C10 | C9 | H4 | 61.1° | 61.3° |
| C11 | C10 | C9 | H5 | 60.9° | 61.3° |
| C6 | C7 | C10 | N2 | 178.8° | 180.0° |
| C6 | C7 | C10 | C9 | 178.1° | 180.0° |
| C6 | C7 | N2 | C8 | 177.8° | 180.0° |
| C7 | C6 | C5 | H1 | 178.8° | 180.0° |
| C6 | C7 | N2 | H6 | 2.2° | 0.0° |
| C7 | C10 | C9 | C8 | 0.3° | 0.0° |
| C10 | C7 | N2 | C8 | 0.9° | 0.0° |
| C10 | C7 | C6 | H2 | 178.5° | 180.0° |
| C7 | C10 | C9 | H4 | 118.7° | 118.6° |
| C7 | C10 | C9 | H5 | 119.3° | 118.7° |
| C10 | C7 | N2 | H6 | 179.1° | 180.0° |
| C7 | C10 | C11 | H7 | 179.3° | 180.0° |
| C9 | C10 | C7 | N2 | 0.7° | 0.0° |
| C10 | C9 | C8 | H4 | 119.0° | 118.6° |
| C10 | C9 | C8 | H5 | 119.0° | 118.7° |
| C10 | C9 | C8 | N2 | 0.2° | 0.0° |
| C10 | C9 | C8 | O | 178.9° | 179.9° |
| C10 | C9 | H4 | H5 | 122.9° | 122.6° |
| C9 | C10 | C11 | H7 | 0.5° | 0.0° |
| C7 | N2 | C8 | C9 | 0.7° | 0.0° |
| C7 | N2 | C8 | H6 | 180.0° | 180.0° |
| C7 | N2 | C8 | O | 178.4° | 180.0° |
| N2 | C7 | C6 | H2 | 0.0° | 0.0° |
| C9 | C8 | N2 | O | 179.1° | 179.9° |
| C8 | C9 | H4 | H5 | 122.9° | 122.7° |
| C9 | C8 | N2 | H6 | 179.3° | 180.0° |
| N2 | C8 | C9 | H4 | 119.2° | 118.6° |
| N2 | C8 | C9 | H5 | 118.8° | 118.7° |
| O | C8 | C9 | H4 | 59.9° | 61.3° |
| O | C8 | C9 | H5 | 62.1° | 61.4° |
| O | C8 | N2 | H6 | 1.6° | 0.1° |
| H1 | C5 | C6 | H2 | 1.2° | 0.0° |
