A1ACL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C | sing | 1.74Å | 1.71Å | |
| N3 | C | doub | 1.33Å | 1.32Å | Aromatic |
| N3 | C11 | sing | 1.32Å | 1.33Å | Aromatic |
| C | C1 | sing | 1.38Å | 1.42Å | Aromatic |
| C11 | N2 | doub | 1.32Å | 1.33Å | Aromatic |
| C1 | CL1 | sing | 1.74Å | 1.73Å | |
| C1 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| N2 | C2 | sing | 1.33Å | 1.35Å | Aromatic |
| C2 | N | sing | 1.39Å | 1.36Å | |
| N | C3 | sing | 1.40Å | 1.40Å | |
| C3 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.51Å | 1.50Å | |
| C6 | N1 | sing | 1.40Å | 1.40Å | |
| C8 | C7 | sing | 1.51Å | 1.51Å | |
| N1 | C7 | sing | 1.34Å | 1.36Å | |
| C7 | O | doub | 1.21Å | 1.22Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| N | H8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C | N3 | 115.2° | 120.4° |
| CL | C | C1 | 120.5° | 120.4° |
| C | N3 | C11 | 115.2° | 121.0° |
| N3 | C | C1 | 124.2° | 119.2° |
| N3 | C11 | N2 | 127.9° | 121.9° |
| N3 | C11 | H7 | 116.0° | 119.1° |
| C | C1 | CL1 | 121.9° | 120.9° |
| C | C1 | C2 | 114.5° | 118.3° |
| C11 | N2 | C2 | 116.0° | 120.7° |
| N2 | C11 | H7 | 116.0° | 119.1° |
| CL1 | C1 | C2 | 123.7° | 120.9° |
| C1 | C2 | N2 | 122.1° | 119.0° |
| C1 | C2 | N | 120.0° | 120.5° |
| N2 | C2 | N | 117.7° | 120.5° |
| C2 | N | C3 | 128.2° | 120.0° |
| C2 | N | H8 | 115.9° | 120.0° |
| N | C3 | C4 | 121.9° | 120.1° |
| N | C3 | C10 | 115.9° | 120.2° |
| C3 | N | H8 | 115.9° | 120.0° |
| C4 | C3 | C10 | 119.9° | 119.6° |
| C3 | C4 | C5 | 120.9° | 120.3° |
| C3 | C4 | H2 | 119.6° | 119.8° |
| C3 | C10 | C9 | 119.5° | 119.9° |
| C3 | C10 | H6 | 120.3° | 120.0° |
| C4 | C5 | C6 | 118.4° | 120.2° |
| C5 | C4 | H2 | 119.6° | 119.9° |
| C4 | C5 | H3 | 120.8° | 119.9° |
| C10 | C9 | C6 | 119.9° | 120.8° |
| C10 | C9 | C8 | 132.0° | 132.8° |
| C9 | C10 | H6 | 120.3° | 120.1° |
| C5 | C6 | C9 | 121.4° | 119.1° |
| C5 | C6 | N1 | 129.3° | 130.8° |
| C6 | C5 | H3 | 120.8° | 119.8° |
| C6 | C9 | C8 | 108.1° | 106.4° |
| C9 | C6 | N1 | 109.3° | 110.1° |
| C9 | C8 | C7 | 103.2° | 104.1° |
| C9 | C8 | H4 | 111.0° | 110.2° |
| C9 | C8 | H5 | 111.0° | 111.0° |
| C6 | N1 | C7 | 111.7° | 112.3° |
| C6 | N1 | H1 | 124.1° | 123.9° |
| C8 | C7 | N1 | 107.6° | 107.1° |
| C8 | C7 | O | 126.9° | 126.4° |
| C7 | C8 | H4 | 111.0° | 110.5° |
| C7 | C8 | H5 | 111.0° | 110.5° |
| N1 | C7 | O | 125.5° | 126.4° |
| C7 | N1 | H1 | 124.1° | 123.9° |
| H4 | C8 | H5 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C | N3 | C1 | 176.3° | 179.5° |
| CL | C | N3 | C11 | 174.9° | 180.0° |
| CL | C | C1 | CL1 | 6.9° | 0.3° |
| CL | C | C1 | C2 | 173.8° | 180.0° |
| C | N3 | C11 | N2 | 0.5° | 0.3° |
| N3 | C | C1 | CL1 | 176.9° | 179.8° |
| N3 | C | C1 | C2 | 2.4° | 0.5° |
| C | N3 | C11 | H7 | 179.5° | 180.0° |
| C11 | N3 | C | C1 | 1.4° | 0.5° |
| N3 | C11 | N2 | H7 | 180.0° | 179.7° |
| N3 | C11 | N2 | C2 | 1.2° | 0.0° |
| C | C1 | CL1 | C2 | 179.2° | 179.7° |
| C | C1 | C2 | N2 | 1.5° | 0.2° |
| C | C1 | C2 | N | 177.7° | 179.7° |
| C11 | N2 | C2 | C1 | 0.1° | 0.0° |
| C11 | N2 | C2 | N | 176.1° | 179.9° |
| CL1 | C1 | C2 | N2 | 177.7° | 180.0° |
| CL1 | C1 | C2 | N | 1.6° | 0.0° |
| C1 | C2 | N2 | N | 176.2° | 180.0° |
| C1 | C2 | N | C3 | 162.6° | 174.2° |
| C1 | C2 | N | H8 | 17.4° | 5.8° |
| N2 | C2 | N | C3 | 21.1° | 5.7° |
| C2 | N2 | C11 | H7 | 178.8° | 179.7° |
| N2 | C2 | N | H8 | 158.9° | 174.3° |
| C2 | N | C3 | H8 | 180.0° | 180.0° |
| C2 | N | C3 | C4 | 28.9° | 35.4° |
| C2 | N | C3 | C10 | 133.9° | 144.7° |
| N | C3 | C4 | C10 | 162.2° | 179.9° |
| N | C3 | C4 | C5 | 161.7° | 180.0° |
| N | C3 | C10 | C9 | 162.4° | 180.0° |
| N | C3 | C4 | H2 | 18.3° | 0.1° |
| N | C3 | C10 | H6 | 17.6° | 0.0° |
| C3 | C4 | C5 | H2 | 180.0° | 179.9° |
| C4 | C3 | C10 | C9 | 0.8° | 0.0° |
| C3 | C4 | C5 | C6 | 0.6° | 0.0° |
| C3 | C4 | C5 | H3 | 179.4° | 179.9° |
| C4 | C3 | C10 | H6 | 179.2° | 179.9° |
| C4 | C3 | N | H8 | 151.1° | 144.6° |
| C10 | C3 | C4 | C5 | 0.5° | 0.1° |
| C3 | C10 | C9 | H6 | 180.0° | 180.0° |
| C3 | C10 | C9 | C6 | 1.3° | 0.0° |
| C3 | C10 | C9 | C8 | 176.4° | 179.6° |
| C10 | C3 | C4 | H2 | 179.5° | 180.0° |
| C10 | C3 | N | H8 | 46.1° | 35.3° |
| C4 | C5 | C6 | H3 | 180.0° | 180.0° |
| C4 | C5 | C6 | C9 | 1.1° | 0.0° |
| C4 | C5 | C6 | N1 | 179.3° | 179.9° |
| C10 | C9 | C6 | C5 | 1.4° | 0.0° |
| C10 | C9 | C6 | C8 | 178.2° | 179.7° |
| C10 | C9 | C6 | N1 | 178.9° | 180.0° |
| C10 | C9 | C8 | C7 | 179.2° | 179.9° |
| C10 | C9 | C8 | H4 | 61.8° | 61.5° |
| C10 | C9 | C8 | H5 | 60.2° | 61.2° |
| C5 | C6 | C9 | N1 | 179.7° | 180.0° |
| C5 | C6 | C9 | C8 | 176.8° | 179.7° |
| C5 | C6 | N1 | C7 | 178.0° | 180.0° |
| C5 | C6 | N1 | H1 | 2.1° | 0.3° |
| C6 | C5 | C4 | H2 | 179.4° | 179.9° |
| C6 | C9 | C8 | C7 | 2.9° | 0.4° |
| C9 | C6 | N1 | C7 | 1.7° | 0.0° |
| C9 | C6 | N1 | H1 | 178.3° | 179.7° |
| C9 | C6 | C5 | H3 | 178.9° | 180.0° |
| C6 | C9 | C8 | H4 | 116.1° | 118.8° |
| C6 | C9 | C8 | H5 | 121.9° | 118.5° |
| C6 | C9 | C10 | H6 | 178.7° | 180.0° |
| C8 | C9 | C6 | N1 | 2.9° | 0.2° |
| C9 | C8 | C7 | H4 | 119.0° | 118.2° |
| C9 | C8 | C7 | H5 | 119.0° | 119.2° |
| C9 | C8 | C7 | N1 | 2.0° | 0.4° |
| C9 | C8 | C7 | O | 178.5° | 179.6° |
| C9 | C8 | H4 | H5 | 122.9° | 123.0° |
| C8 | C9 | C10 | H6 | 3.6° | 0.3° |
| C6 | N1 | C7 | C8 | 0.3° | 0.3° |
| C6 | N1 | C7 | H1 | 180.0° | 179.7° |
| C6 | N1 | C7 | O | 179.8° | 179.7° |
| N1 | C6 | C5 | H3 | 0.7° | 0.1° |
| C8 | C7 | N1 | O | 179.5° | 180.0° |
| C8 | C7 | N1 | H1 | 179.7° | 180.0° |
| C7 | C8 | H4 | H5 | 122.9° | 122.6° |
| N1 | C7 | C8 | H4 | 117.0° | 118.6° |
| N1 | C7 | C8 | H5 | 120.9° | 118.8° |
| O | C7 | N1 | H1 | 0.2° | 0.0° |
| O | C7 | C8 | H4 | 62.5° | 61.4° |
| O | C7 | C8 | H5 | 59.6° | 61.2° |
| H2 | C4 | C5 | H3 | 0.6° | 0.0° |
