A1CUL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.21Å | 1.22Å | |
| C1 | C2 | sing | 1.48Å | 1.49Å | |
| C2 | N1 | doub | 1.33Å | 1.33Å | Aromatic |
| N1 | C3 | sing | 1.32Å | 1.34Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| N2 | C5 | doub | 1.32Å | 1.33Å | Aromatic |
| C2 | C5 | sing | 1.40Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.50Å | |
| C6 | O2 | sing | 1.43Å | 1.41Å | |
| C6 | N3 | sing | 1.47Å | 1.46Å | |
| C1 | N3 | sing | 1.34Å | 1.38Å | |
| N3 | C7 | sing | 1.39Å | 1.41Å | |
| C7 | N4 | doub | 1.32Å | 1.33Å | Aromatic |
| N4 | C8 | sing | 1.32Å | 1.34Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | CL1 | sing | 1.74Å | 1.73Å | |
| C9 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| O2 | H4 | sing | 0.97Å | 0.95Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 127.6° | 124.9° |
| O1 | C1 | N3 | 126.8° | 124.9° |
| C1 | C2 | N1 | 126.8° | 132.3° |
| C1 | C2 | C5 | 109.0° | 108.2° |
| C2 | C1 | N3 | 105.1° | 110.2° |
| C2 | N1 | C3 | 112.4° | 119.9° |
| N1 | C2 | C5 | 124.1° | 119.5° |
| N1 | C3 | C4 | 123.5° | 120.3° |
| N1 | C3 | H1 | 118.3° | 119.8° |
| C3 | C4 | N2 | 123.8° | 120.1° |
| C4 | C3 | H1 | 118.2° | 119.9° |
| C3 | C4 | H2 | 118.1° | 119.9° |
| C4 | N2 | C5 | 112.4° | 119.9° |
| N2 | C4 | H2 | 118.1° | 119.9° |
| N2 | C5 | C2 | 123.9° | 120.4° |
| N2 | C5 | C6 | 126.2° | 133.2° |
| C2 | C5 | C6 | 109.9° | 106.5° |
| C5 | C6 | O2 | 111.0° | 110.1° |
| C5 | C6 | N3 | 101.9° | 106.3° |
| C5 | C6 | H3 | 109.6° | 110.1° |
| O2 | C6 | N3 | 113.1° | 110.3° |
| C6 | O2 | H4 | 109.5° | 114.0° |
| O2 | C6 | H3 | 110.8° | 110.1° |
| C6 | N3 | C1 | 113.2° | 108.8° |
| C6 | N3 | C7 | 119.4° | 125.6° |
| N3 | C6 | H3 | 110.1° | 110.0° |
| C1 | N3 | C7 | 127.0° | 125.6° |
| N3 | C7 | N4 | 113.6° | 119.7° |
| N3 | C7 | C11 | 122.3° | 119.7° |
| C7 | N4 | C8 | 117.3° | 121.7° |
| N4 | C7 | C11 | 124.1° | 120.6° |
| N4 | C8 | C9 | 122.6° | 120.8° |
| N4 | C8 | H5 | 118.7° | 119.6° |
| C8 | C9 | CL1 | 119.8° | 120.3° |
| C8 | C9 | C10 | 119.4° | 119.3° |
| C9 | C8 | H5 | 118.7° | 119.6° |
| CL1 | C9 | C10 | 120.7° | 120.4° |
| C9 | C10 | C11 | 118.8° | 118.5° |
| C9 | C10 | H6 | 120.6° | 120.7° |
| C10 | C11 | C7 | 117.8° | 119.2° |
| C11 | C10 | H6 | 120.6° | 120.8° |
| C10 | C11 | H7 | 121.1° | 120.4° |
| C7 | C11 | H7 | 121.1° | 120.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N3 | 172.3° | 179.7° |
| O1 | C1 | C2 | N1 | 0.5° | 0.1° |
| O1 | C1 | C2 | C5 | 175.9° | 179.9° |
| O1 | C1 | N3 | C6 | 178.9° | 179.9° |
| O1 | C1 | N3 | C7 | 8.1° | 0.1° |
| C1 | C2 | N1 | C5 | 174.8° | 180.0° |
| C1 | C2 | N1 | C3 | 177.8° | 180.0° |
| C1 | C2 | C5 | N2 | 178.9° | 179.9° |
| C1 | C2 | C5 | C6 | 2.6° | 0.0° |
| C2 | C1 | N3 | C6 | 8.7° | 0.4° |
| C2 | C1 | N3 | C7 | 164.3° | 179.7° |
| C2 | N1 | C3 | C4 | 1.9° | 0.0° |
| N1 | C2 | C5 | N2 | 3.3° | 0.1° |
| N1 | C2 | C5 | C6 | 178.1° | 180.0° |
| N1 | C2 | C1 | N3 | 171.8° | 179.8° |
| C2 | N1 | C3 | H1 | 178.1° | 179.9° |
| N1 | C3 | C4 | H1 | 180.0° | 179.9° |
| N1 | C3 | C4 | N2 | 0.9° | 0.0° |
| C3 | N1 | C2 | C5 | 3.1° | 0.1° |
| N1 | C3 | C4 | H2 | 179.1° | 180.0° |
| C3 | C4 | N2 | H2 | 180.0° | 180.0° |
| C3 | C4 | N2 | C5 | 0.7° | 0.0° |
| C4 | N2 | C5 | C2 | 1.8° | 0.0° |
| C4 | N2 | C5 | C6 | 179.8° | 179.9° |
| N2 | C4 | C3 | H1 | 179.1° | 180.0° |
| N2 | C5 | C2 | C6 | 178.6° | 179.9° |
| N2 | C5 | C6 | O2 | 53.5° | 60.7° |
| N2 | C5 | C6 | N3 | 174.2° | 179.9° |
| C5 | N2 | C4 | H2 | 179.3° | 180.0° |
| N2 | C5 | C6 | H3 | 69.2° | 60.8° |
| C2 | C5 | C6 | O2 | 127.9° | 119.2° |
| C2 | C5 | C6 | N3 | 7.3° | 0.2° |
| C5 | C2 | C1 | N3 | 3.6° | 0.2° |
| C2 | C5 | C6 | H3 | 109.3° | 119.3° |
| C5 | C6 | O2 | N3 | 113.8° | 117.0° |
| C5 | C6 | O2 | H3 | 122.1° | 121.5° |
| C5 | C6 | N3 | H3 | 116.2° | 119.1° |
| C5 | C6 | N3 | C1 | 10.0° | 0.4° |
| C5 | C6 | N3 | C7 | 163.6° | 179.7° |
| C5 | C6 | O2 | H4 | 180.0° | 61.5° |
| O2 | C6 | N3 | H3 | 124.5° | 121.6° |
| O2 | C6 | N3 | C1 | 129.2° | 118.9° |
| O2 | C6 | N3 | C7 | 44.4° | 61.0° |
| C6 | N3 | C1 | C7 | 173.0° | 179.9° |
| C6 | N3 | C7 | N4 | 3.9° | 5.1° |
| C6 | N3 | C7 | C11 | 178.4° | 175.1° |
| N3 | C6 | O2 | H4 | 66.2° | 178.5° |
| C1 | N3 | C7 | N4 | 168.7° | 175.0° |
| C1 | N3 | C7 | C11 | 9.0° | 4.7° |
| C1 | N3 | C6 | H3 | 106.2° | 119.5° |
| N3 | C7 | N4 | C11 | 177.7° | 179.7° |
| N3 | C7 | N4 | C8 | 178.8° | 179.7° |
| N3 | C7 | C11 | C10 | 178.7° | 179.7° |
| C7 | N3 | C6 | H3 | 80.2° | 60.6° |
| N3 | C7 | C11 | H7 | 1.4° | 0.2° |
| C7 | N4 | C8 | C9 | 0.5° | 0.1° |
| N4 | C7 | C11 | C10 | 1.2° | 0.0° |
| N4 | C7 | C11 | H7 | 178.8° | 179.9° |
| C7 | N4 | C8 | H5 | 179.5° | 180.0° |
| N4 | C8 | C9 | H5 | 180.0° | 180.0° |
| N4 | C8 | C9 | CL1 | 180.0° | 180.0° |
| N4 | C8 | C9 | C10 | 0.1° | 0.0° |
| C8 | N4 | C7 | C11 | 1.1° | 0.0° |
| C8 | C9 | CL1 | C10 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.0° | 0.0° |
| C8 | C9 | C10 | H6 | 180.0° | 179.9° |
| CL1 | C9 | C10 | C11 | 180.0° | 180.0° |
| CL1 | C9 | C10 | H6 | 0.0° | 0.1° |
| CL1 | C9 | C8 | H5 | 0.0° | 0.0° |
| C9 | C10 | C11 | H6 | 180.0° | 179.9° |
| C9 | C10 | C11 | C7 | 0.5° | 0.0° |
| C9 | C10 | C11 | H7 | 179.5° | 179.9° |
| C10 | C9 | C8 | H5 | 179.9° | 180.0° |
| C10 | C11 | C7 | H7 | 180.0° | 179.9° |
| C7 | C11 | C10 | H6 | 179.4° | 179.9° |
| H4 | O2 | C6 | H3 | 57.9° | 60.0° |
| H1 | C3 | C4 | H2 | 0.9° | 0.1° |
| H6 | C10 | C11 | H7 | 0.5° | 0.0° |
