A1ACR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C7 | doub | 1.21Å | 1.22Å | |
| C7 | N1 | sing | 1.34Å | 1.42Å | |
| C7 | C6 | sing | 1.51Å | 1.54Å | |
| N1 | C8 | sing | 1.40Å | 1.41Å | |
| C6 | C5 | sing | 1.51Å | 1.51Å | |
| C8 | C5 | doub | 1.39Å | 1.43Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.41Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.45Å | Aromatic |
| C10 | C3 | sing | 1.39Å | 1.43Å | Aromatic |
| C3 | N | sing | 1.40Å | 1.45Å | |
| N | C2 | sing | 1.39Å | 1.37Å | |
| C2 | C1 | doub | 1.39Å | 1.43Å | Aromatic |
| C2 | C11 | sing | 1.40Å | 1.45Å | Aromatic |
| CL1 | C11 | sing | 1.74Å | 1.68Å | |
| C1 | C | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C | CL | sing | 1.74Å | 1.72Å | |
| C | N2 | doub | 1.32Å | 1.37Å | Aromatic |
| C12 | N2 | sing | 1.32Å | 1.36Å | Aromatic |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| N1 | H7 | sing | 0.97Å | 1.00Å | |
| C1 | H8 | sing | 1.08Å | 1.08Å | |
| N | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C7 | N1 | 123.0° | 126.4° |
| O | C7 | C6 | 128.6° | 126.4° |
| N1 | C7 | C6 | 108.4° | 107.2° |
| C7 | N1 | C8 | 110.2° | 112.2° |
| C7 | N1 | H7 | 124.9° | 123.9° |
| C7 | C6 | C5 | 102.8° | 104.1° |
| C7 | C6 | H1 | 111.1° | 110.5° |
| C7 | C6 | H2 | 111.1° | 110.6° |
| N1 | C8 | C5 | 109.6° | 110.2° |
| N1 | C8 | C9 | 128.2° | 130.7° |
| C8 | N1 | H7 | 124.9° | 123.9° |
| C6 | C5 | C8 | 109.0° | 106.4° |
| C6 | C5 | C4 | 130.0° | 132.7° |
| C5 | C6 | H1 | 111.1° | 110.5° |
| C5 | C6 | H2 | 111.1° | 110.6° |
| C5 | C8 | C9 | 122.2° | 119.1° |
| C8 | C5 | C4 | 121.0° | 120.9° |
| C8 | C9 | C10 | 117.7° | 120.2° |
| C8 | C9 | H6 | 121.1° | 119.9° |
| C5 | C4 | C3 | 116.9° | 119.8° |
| C5 | C4 | H4 | 121.6° | 120.1° |
| C9 | C10 | C3 | 120.4° | 120.3° |
| C9 | C10 | H5 | 119.8° | 119.8° |
| C10 | C9 | H6 | 121.2° | 119.9° |
| C4 | C3 | C10 | 121.7° | 119.7° |
| C4 | C3 | N | 119.2° | 120.2° |
| C3 | C4 | H4 | 121.6° | 120.0° |
| C10 | C3 | N | 119.0° | 120.1° |
| C3 | C10 | H5 | 119.8° | 119.9° |
| C3 | N | C2 | 124.7° | 120.0° |
| C3 | N | H9 | 117.6° | 120.0° |
| N | C2 | C1 | 123.7° | 120.8° |
| N | C2 | C11 | 119.1° | 120.9° |
| C2 | N | H9 | 117.6° | 120.0° |
| C1 | C2 | C11 | 117.2° | 118.3° |
| C2 | C1 | C | 117.0° | 119.1° |
| C2 | C1 | H8 | 121.5° | 120.5° |
| C2 | C11 | CL1 | 119.8° | 120.4° |
| C2 | C11 | C12 | 120.6° | 119.1° |
| CL1 | C11 | C12 | 119.7° | 120.5° |
| C1 | C | CL | 117.0° | 119.6° |
| C1 | C | N2 | 126.5° | 120.8° |
| C | C1 | H8 | 121.5° | 120.4° |
| C11 | C12 | N2 | 121.8° | 120.8° |
| C11 | C12 | H3 | 119.1° | 119.6° |
| CL | C | N2 | 116.5° | 119.6° |
| C | N2 | C12 | 116.9° | 121.9° |
| N2 | C12 | H3 | 119.1° | 119.5° |
| H1 | C6 | H2 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C7 | N1 | C6 | 178.7° | 179.9° |
| O | C7 | N1 | C8 | 177.7° | 180.0° |
| O | C7 | C6 | C5 | 177.1° | 179.9° |
| O | C7 | C6 | H1 | 64.0° | 61.3° |
| O | C7 | C6 | H2 | 58.1° | 61.3° |
| O | C7 | N1 | H7 | 2.3° | 0.1° |
| C7 | N1 | C8 | H7 | 180.0° | 180.0° |
| N1 | C7 | C6 | C5 | 1.5° | 0.0° |
| C7 | N1 | C8 | C5 | 0.0° | 0.1° |
| C7 | N1 | C8 | C9 | 178.8° | 180.0° |
| N1 | C7 | C6 | H1 | 117.4° | 118.6° |
| N1 | C7 | C6 | H2 | 120.5° | 118.8° |
| C6 | C7 | N1 | C8 | 1.0° | 0.0° |
| C7 | C6 | C5 | H1 | 118.9° | 118.6° |
| C7 | C6 | C5 | H2 | 118.9° | 118.8° |
| C7 | C6 | C5 | C8 | 1.5° | 0.0° |
| C7 | C6 | C5 | C4 | 178.1° | 180.0° |
| C7 | C6 | H1 | H2 | 123.1° | 122.7° |
| C6 | C7 | N1 | H7 | 179.0° | 180.0° |
| N1 | C8 | C5 | C6 | 1.0° | 0.1° |
| N1 | C8 | C5 | C9 | 178.9° | 179.9° |
| N1 | C8 | C5 | C4 | 178.6° | 180.0° |
| N1 | C8 | C9 | C10 | 178.9° | 180.0° |
| N1 | C8 | C9 | H6 | 1.1° | 0.1° |
| C6 | C5 | C8 | C4 | 179.6° | 180.0° |
| C6 | C5 | C8 | C9 | 179.9° | 180.0° |
| C6 | C5 | C4 | C3 | 179.4° | 179.9° |
| C5 | C6 | H1 | H2 | 123.1° | 122.7° |
| C6 | C5 | C4 | H4 | 0.6° | 0.0° |
| C5 | C8 | C9 | C10 | 0.2° | 0.1° |
| C8 | C5 | C4 | C3 | 0.1° | 0.0° |
| C8 | C5 | C6 | H1 | 117.4° | 118.6° |
| C8 | C5 | C6 | H2 | 120.5° | 118.8° |
| C8 | C5 | C4 | H4 | 179.9° | 179.9° |
| C5 | C8 | C9 | H6 | 179.8° | 180.0° |
| C5 | C8 | N1 | H7 | 180.0° | 179.9° |
| C9 | C8 | C5 | C4 | 0.3° | 0.1° |
| C8 | C9 | C10 | H6 | 180.0° | 179.9° |
| C8 | C9 | C10 | C3 | 1.2° | 0.1° |
| C8 | C9 | C10 | H5 | 178.9° | 180.0° |
| C9 | C8 | N1 | H7 | 1.2° | 0.0° |
| C5 | C4 | C3 | H4 | 180.0° | 179.9° |
| C5 | C4 | C3 | C10 | 1.1° | 0.0° |
| C5 | C4 | C3 | N | 176.9° | 180.0° |
| C4 | C5 | C6 | H1 | 63.0° | 61.4° |
| C4 | C5 | C6 | H2 | 59.1° | 61.2° |
| C9 | C10 | C3 | C4 | 1.6° | 0.0° |
| C9 | C10 | C3 | H5 | 180.0° | 180.0° |
| C9 | C10 | C3 | N | 176.3° | 180.0° |
| C4 | C3 | C10 | N | 177.9° | 180.0° |
| C4 | C3 | N | C2 | 120.8° | 138.6° |
| C4 | C3 | C10 | H5 | 178.4° | 180.0° |
| C4 | C3 | N | H9 | 59.1° | 41.4° |
| C10 | C3 | N | C2 | 57.2° | 41.4° |
| C10 | C3 | C4 | H4 | 178.9° | 180.0° |
| C3 | C10 | C9 | H6 | 178.9° | 180.0° |
| C10 | C3 | N | H9 | 122.9° | 138.6° |
| C3 | N | C2 | H9 | 180.0° | 180.0° |
| C3 | N | C2 | C1 | 2.5° | 7.5° |
| C3 | N | C2 | C11 | 178.4° | 172.6° |
| N | C3 | C4 | H4 | 3.1° | 0.0° |
| N | C3 | C10 | H5 | 3.7° | 0.0° |
| N | C2 | C1 | C11 | 179.2° | 179.9° |
| N | C2 | C11 | CL1 | 2.4° | 0.2° |
| N | C2 | C1 | C | 177.4° | 180.0° |
| N | C2 | C11 | C12 | 177.4° | 180.0° |
| N | C2 | C1 | H8 | 2.6° | 0.0° |
| C1 | C2 | C11 | CL1 | 178.4° | 179.7° |
| C2 | C1 | C | H8 | 180.0° | 180.0° |
| C1 | C2 | C11 | C12 | 1.8° | 0.1° |
| C2 | C1 | C | CL | 179.5° | 180.0° |
| C2 | C1 | C | N2 | 0.8° | 0.0° |
| C1 | C2 | N | H9 | 177.6° | 172.5° |
| C2 | C11 | CL1 | C12 | 179.8° | 179.8° |
| C11 | C2 | C1 | C | 1.8° | 0.1° |
| C2 | C11 | C12 | N2 | 0.7° | 0.0° |
| C2 | C11 | C12 | H3 | 179.3° | 180.0° |
| C11 | C2 | C1 | H8 | 178.2° | 180.0° |
| C11 | C2 | N | H9 | 1.6° | 7.4° |
| CL1 | C11 | C12 | N2 | 179.5° | 179.7° |
| CL1 | C11 | C12 | H3 | 0.5° | 0.3° |
| C1 | C | CL | N2 | 179.7° | 180.0° |
| C1 | C | N2 | C12 | 0.4° | 0.0° |
| C11 | C12 | N2 | C | 0.5° | 0.0° |
| C11 | C12 | N2 | H3 | 180.0° | 180.0° |
| CL | C | N2 | C12 | 179.3° | 180.0° |
| CL | C | C1 | H8 | 0.5° | 0.0° |
| C | N2 | C12 | H3 | 179.5° | 180.0° |
| N2 | C | C1 | H8 | 179.2° | 180.0° |
| H5 | C10 | C9 | H6 | 1.1° | 0.0° |
