A1ACW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C10 | doub | 1.33Å | 1.35Å | Aromatic |
| N3 | C9 | sing | 1.32Å | 1.32Å | Aromatic |
| CL | C9 | sing | 1.74Å | 1.75Å | |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | N2 | doub | 1.32Å | 1.32Å | Aromatic |
| C11 | F | sing | 1.35Å | 1.34Å | |
| C11 | C8 | doub | 1.40Å | 1.40Å | Aromatic |
| N2 | C8 | sing | 1.33Å | 1.34Å | Aromatic |
| C8 | N1 | sing | 1.39Å | 1.34Å | |
| N1 | C1 | sing | 1.40Å | 1.41Å | |
| C | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | N | sing | 1.40Å | 1.40Å | |
| C3 | C7 | sing | 1.51Å | 1.50Å | |
| N | C6 | sing | 1.34Å | 1.36Å | |
| C7 | C6 | sing | 1.51Å | 1.51Å | |
| C6 | O | doub | 1.21Å | 1.23Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| C | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | N3 | C9 | 113.9° | 121.0° |
| N3 | C10 | C11 | 122.2° | 119.2° |
| N3 | C10 | H4 | 118.9° | 120.4° |
| N3 | C9 | CL | 115.4° | 119.1° |
| N3 | C9 | N2 | 129.7° | 121.9° |
| CL | C9 | N2 | 114.9° | 119.1° |
| C10 | C11 | F | 120.7° | 120.9° |
| C10 | C11 | C8 | 118.4° | 118.3° |
| C11 | C10 | H4 | 118.9° | 120.4° |
| C9 | N2 | C8 | 116.4° | 120.7° |
| F | C11 | C8 | 120.8° | 120.8° |
| C11 | C8 | N2 | 119.3° | 118.9° |
| C11 | C8 | N1 | 122.0° | 120.6° |
| N2 | C8 | N1 | 117.0° | 120.5° |
| C8 | N1 | C1 | 129.2° | 120.0° |
| C8 | N1 | H6 | 115.4° | 119.9° |
| N1 | C1 | C | 122.0° | 120.2° |
| N1 | C1 | C2 | 117.7° | 120.1° |
| C1 | N1 | H6 | 115.4° | 120.1° |
| C1 | C | C5 | 120.6° | 120.3° |
| C | C1 | C2 | 120.3° | 119.7° |
| C1 | C | H8 | 119.7° | 119.8° |
| C | C5 | C4 | 118.3° | 120.2° |
| C | C5 | H1 | 120.9° | 119.9° |
| C5 | C | H8 | 119.7° | 119.9° |
| C1 | C2 | C3 | 119.3° | 119.8° |
| C1 | C2 | H5 | 120.3° | 120.1° |
| C5 | C4 | C3 | 121.4° | 119.1° |
| C5 | C4 | N | 129.2° | 130.7° |
| C4 | C5 | H1 | 120.8° | 119.9° |
| C2 | C3 | C4 | 119.8° | 120.9° |
| C2 | C3 | C7 | 132.1° | 132.8° |
| C3 | C2 | H5 | 120.3° | 120.1° |
| C3 | C4 | N | 109.3° | 110.2° |
| C4 | C3 | C7 | 108.1° | 106.4° |
| C4 | N | C6 | 111.7° | 112.2° |
| C4 | N | H7 | 124.1° | 123.9° |
| C3 | C7 | C6 | 103.1° | 104.1° |
| C3 | C7 | H2 | 111.0° | 110.5° |
| C3 | C7 | H3 | 111.0° | 110.7° |
| N | C6 | C7 | 107.7° | 107.1° |
| N | C6 | O | 125.4° | 126.4° |
| C6 | N | H7 | 124.2° | 123.9° |
| C7 | C6 | O | 126.8° | 126.4° |
| C6 | C7 | H2 | 111.0° | 110.5° |
| C6 | C7 | H3 | 111.0° | 110.5° |
| H2 | C7 | H3 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | N3 | C9 | CL | 177.0° | 179.7° |
| N3 | C10 | C11 | H4 | 180.0° | 180.0° |
| C10 | N3 | C9 | N2 | 1.9° | 0.3° |
| N3 | C10 | C11 | F | 177.9° | 180.0° |
| N3 | C10 | C11 | C8 | 1.2° | 0.0° |
| N3 | C9 | CL | N2 | 179.1° | 180.0° |
| C9 | N3 | C10 | C11 | 1.8° | 0.3° |
| N3 | C9 | N2 | C8 | 1.2° | 0.0° |
| C9 | N3 | C10 | H4 | 178.2° | 179.7° |
| CL | C9 | N2 | C8 | 179.8° | 180.0° |
| C10 | C11 | F | C8 | 176.7° | 180.0° |
| C10 | C11 | C8 | N2 | 4.5° | 0.3° |
| C10 | C11 | C8 | N1 | 168.9° | 180.0° |
| C9 | N2 | C8 | C11 | 4.4° | 0.3° |
| C9 | N2 | C8 | N1 | 169.6° | 180.0° |
| F | C11 | C8 | N2 | 178.8° | 179.7° |
| F | C11 | C8 | N1 | 14.3° | 0.1° |
| F | C11 | C10 | H4 | 2.1° | 0.0° |
| C11 | C8 | N2 | N1 | 165.2° | 179.8° |
| C11 | C8 | N1 | C1 | 177.2° | 174.4° |
| C8 | C11 | C10 | H4 | 178.8° | 180.0° |
| C11 | C8 | N1 | H6 | 2.8° | 5.6° |
| N2 | C8 | N1 | C1 | 18.0° | 5.8° |
| N2 | C8 | N1 | H6 | 162.0° | 174.1° |
| C8 | N1 | C1 | H6 | 180.0° | 179.9° |
| C8 | N1 | C1 | C | 33.6° | 33.2° |
| C8 | N1 | C1 | C2 | 145.8° | 147.4° |
| N1 | C1 | C | C2 | 179.4° | 179.4° |
| N1 | C1 | C | C5 | 175.5° | 179.7° |
| N1 | C1 | C2 | C3 | 172.4° | 180.0° |
| N1 | C1 | C2 | H5 | 7.6° | 0.1° |
| N1 | C1 | C | H8 | 4.5° | 0.6° |
| C1 | C | C5 | H8 | 180.0° | 179.7° |
| C1 | C | C5 | C4 | 0.4° | 0.0° |
| C | C1 | C2 | C3 | 7.0° | 0.6° |
| C1 | C | C5 | H1 | 179.6° | 180.0° |
| C | C1 | C2 | H5 | 173.0° | 179.5° |
| C | C1 | N1 | H6 | 146.4° | 146.9° |
| C5 | C | C1 | C2 | 3.9° | 0.3° |
| C | C5 | C4 | H1 | 180.0° | 180.0° |
| C | C5 | C4 | C3 | 1.7° | 0.0° |
| C | C5 | C4 | N | 176.4° | 179.7° |
| C1 | C2 | C3 | H5 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 5.8° | 0.6° |
| C1 | C2 | C3 | C7 | 172.6° | 179.4° |
| C2 | C1 | N1 | H6 | 34.2° | 32.5° |
| C2 | C1 | C | H8 | 176.1° | 180.0° |
| C5 | C4 | C3 | C2 | 1.4° | 0.3° |
| C5 | C4 | C3 | N | 178.4° | 179.8° |
| C5 | C4 | C3 | C7 | 177.3° | 179.7° |
| C5 | C4 | N | C6 | 177.1° | 179.7° |
| C5 | C4 | N | H7 | 2.9° | 0.2° |
| C4 | C5 | C | H8 | 179.5° | 179.7° |
| C2 | C3 | C4 | C7 | 178.7° | 180.0° |
| C2 | C3 | C4 | N | 179.9° | 179.9° |
| C2 | C3 | C7 | C6 | 179.2° | 180.0° |
| C2 | C3 | C7 | H2 | 60.3° | 61.3° |
| C2 | C3 | C7 | H3 | 61.8° | 61.3° |
| C3 | C4 | N | C6 | 1.2° | 0.1° |
| C4 | C3 | C7 | C6 | 0.7° | 0.0° |
| C3 | C4 | C5 | H1 | 178.3° | 180.0° |
| C4 | C3 | C7 | H2 | 118.2° | 118.7° |
| C4 | C3 | C7 | H3 | 119.7° | 118.7° |
| C4 | C3 | C2 | H5 | 174.3° | 179.5° |
| C3 | C4 | N | H7 | 178.9° | 180.0° |
| N | C4 | C3 | C7 | 1.1° | 0.0° |
| C4 | N | C6 | H7 | 180.0° | 179.9° |
| C4 | N | C6 | C7 | 0.7° | 0.1° |
| C4 | N | C6 | O | 179.2° | 179.9° |
| N | C4 | C5 | H1 | 3.6° | 0.3° |
| C3 | C7 | C6 | N | 0.1° | 0.0° |
| C3 | C7 | C6 | H2 | 119.0° | 118.6° |
| C3 | C7 | C6 | H3 | 119.0° | 118.8° |
| C3 | C7 | C6 | O | 179.9° | 179.9° |
| C3 | C7 | H2 | H3 | 123.0° | 122.8° |
| C7 | C3 | C2 | H5 | 7.4° | 0.5° |
| N | C6 | C7 | O | 179.9° | 179.9° |
| N | C6 | C7 | H2 | 118.9° | 118.6° |
| N | C6 | C7 | H3 | 119.0° | 118.9° |
| C6 | C7 | H2 | H3 | 122.9° | 122.6° |
| C7 | C6 | N | H7 | 179.4° | 180.0° |
| O | C6 | C7 | H2 | 61.0° | 61.3° |
| O | C6 | C7 | H3 | 61.1° | 61.3° |
| O | C6 | N | H7 | 0.8° | 0.2° |
| H1 | C5 | C | H8 | 0.5° | 0.3° |
