A1AB9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C | sing | 1.74Å | 1.71Å | |
| N4 | C | doub | 1.32Å | 1.32Å | Aromatic |
| N4 | C12 | sing | 1.32Å | 1.33Å | Aromatic |
| C | C1 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| C1 | C2 | sing | 1.43Å | 1.44Å | |
| C1 | C3 | doub | 1.41Å | 1.41Å | Aromatic |
| C2 | N | trip | 1.14Å | 1.14Å | |
| N3 | C3 | sing | 1.33Å | 1.35Å | Aromatic |
| C3 | N1 | sing | 1.38Å | 1.36Å | |
| N1 | C4 | sing | 1.40Å | 1.38Å | |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.37Å | 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 | 1.39Å | |
| C9 | C8 | sing | 1.51Å | 1.51Å | |
| N2 | C8 | sing | 1.34Å | 1.36Å | |
| C8 | O | doub | 1.21Å | 1.22Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C | N4 | 116.6° | 120.5° |
| CL | C | C1 | 118.6° | 120.5° |
| C | N4 | C12 | 114.7° | 121.2° |
| N4 | C | C1 | 124.8° | 119.0° |
| N4 | C12 | N3 | 128.0° | 122.3° |
| N4 | C12 | H7 | 116.0° | 118.8° |
| C | C1 | C2 | 122.6° | 121.0° |
| C | C1 | C3 | 115.4° | 118.0° |
| C12 | N3 | C3 | 116.1° | 120.9° |
| N3 | C12 | H7 | 116.0° | 118.9° |
| C2 | C1 | C3 | 121.8° | 121.0° |
| C1 | C2 | N | 177.1° | 179.9° |
| C1 | C3 | N3 | 121.0° | 118.7° |
| C1 | C3 | N1 | 121.0° | 120.6° |
| N3 | C3 | N1 | 117.9° | 120.6° |
| C3 | N1 | C4 | 125.6° | 120.0° |
| C3 | N1 | H1 | 117.2° | 120.0° |
| N1 | C4 | C5 | 121.2° | 120.2° |
| N1 | C4 | C11 | 115.9° | 120.2° |
| C4 | N1 | H1 | 117.2° | 120.0° |
| C5 | C4 | C11 | 120.1° | 119.6° |
| C4 | C5 | C6 | 120.8° | 120.3° |
| C4 | C5 | H2 | 119.6° | 119.8° |
| C4 | C11 | C10 | 119.3° | 119.9° |
| C4 | C11 | H6 | 120.4° | 120.0° |
| C5 | C6 | C7 | 118.3° | 120.3° |
| C6 | C5 | H2 | 119.6° | 119.9° |
| C5 | C6 | H3 | 120.8° | 119.8° |
| C11 | C10 | C7 | 119.8° | 120.9° |
| C11 | C10 | C9 | 131.9° | 132.8° |
| C10 | C11 | H6 | 120.4° | 120.1° |
| C6 | C7 | C10 | 121.5° | 119.0° |
| C6 | C7 | N2 | 129.1° | 130.8° |
| C7 | C6 | H3 | 120.8° | 119.9° |
| C7 | C10 | C9 | 108.1° | 106.3° |
| C10 | C7 | N2 | 109.3° | 110.2° |
| C10 | C9 | C8 | 103.1° | 104.1° |
| C10 | C9 | H4 | 111.0° | 110.5° |
| C10 | C9 | H5 | 111.0° | 110.5° |
| C7 | N2 | C8 | 111.7° | 112.2° |
| C7 | N2 | H8 | 124.1° | 123.9° |
| C9 | C8 | N2 | 107.7° | 107.2° |
| C9 | C8 | O | 126.9° | 126.5° |
| C8 | C9 | H4 | 111.0° | 110.5° |
| C8 | C9 | H5 | 111.0° | 110.5° |
| N2 | C8 | O | 125.4° | 126.4° |
| C8 | N2 | H8 | 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) |
| CL | C | N4 | C1 | 179.7° | 179.7° |
| CL | C | N4 | C12 | 179.0° | 180.0° |
| CL | C | C1 | C2 | 4.9° | 0.2° |
| CL | C | C1 | C3 | 179.6° | 179.7° |
| C | N4 | C12 | N3 | 1.4° | 0.3° |
| N4 | C | C1 | C2 | 174.8° | 180.0° |
| N4 | C | C1 | C3 | 0.7° | 0.0° |
| C | N4 | C12 | H7 | 178.7° | 179.7° |
| C12 | N4 | C | C1 | 0.7° | 0.2° |
| N4 | C12 | N3 | H7 | 180.0° | 180.0° |
| N4 | C12 | N3 | C3 | 0.5° | 0.0° |
| C | C1 | C2 | C3 | 175.2° | 179.9° |
| C | C1 | C2 | N | 21.0° | 107.8° |
| C | C1 | C3 | N3 | 1.6° | 0.3° |
| C | C1 | C3 | N1 | 177.6° | 180.0° |
| C12 | N3 | C3 | C1 | 1.1° | 0.2° |
| C12 | N3 | C3 | N1 | 177.2° | 180.0° |
| C2 | C1 | C3 | N3 | 173.9° | 179.8° |
| C2 | C1 | C3 | N1 | 2.1° | 0.1° |
| C3 | C1 | C2 | N | 163.8° | 72.3° |
| C1 | C3 | N3 | N1 | 176.1° | 179.7° |
| C1 | C3 | N1 | C4 | 163.5° | 174.2° |
| C1 | C3 | N1 | H1 | 16.4° | 5.5° |
| N3 | C3 | N1 | C4 | 20.3° | 6.1° |
| N3 | C3 | N1 | H1 | 159.7° | 174.2° |
| C3 | N3 | C12 | H7 | 179.5° | 180.0° |
| C3 | N1 | C4 | H1 | 180.0° | 179.7° |
| C3 | N1 | C4 | C5 | 32.7° | 146.0° |
| C3 | N1 | C4 | C11 | 128.7° | 34.2° |
| N1 | C4 | C5 | C11 | 160.6° | 179.8° |
| N1 | C4 | C5 | C6 | 164.0° | 180.0° |
| N1 | C4 | C11 | C10 | 165.6° | 180.0° |
| N1 | C4 | C5 | H2 | 16.1° | 0.0° |
| N1 | C4 | C11 | H6 | 14.5° | 0.1° |
| C4 | C5 | C6 | H2 | 180.0° | 180.0° |
| C5 | C4 | C11 | C10 | 4.0° | 0.3° |
| C4 | C5 | C6 | C7 | 0.5° | 0.0° |
| C5 | C4 | N1 | H1 | 147.2° | 34.3° |
| C4 | C5 | C6 | H3 | 179.4° | 180.0° |
| C5 | C4 | C11 | H6 | 176.1° | 179.7° |
| C11 | C4 | C5 | C6 | 3.3° | 0.3° |
| C4 | C11 | C10 | H6 | 180.0° | 180.0° |
| C4 | C11 | C10 | C7 | 1.9° | 0.0° |
| C4 | C11 | C10 | C9 | 175.6° | 179.7° |
| C11 | C4 | N1 | H1 | 51.4° | 145.5° |
| C11 | C4 | C5 | H2 | 176.7° | 179.8° |
| C5 | C6 | C7 | H3 | 180.0° | 179.9° |
| C5 | C6 | C7 | C10 | 1.6° | 0.3° |
| C5 | C6 | C7 | N2 | 177.5° | 180.0° |
| C11 | C10 | C7 | C6 | 0.9° | 0.3° |
| C11 | C10 | C7 | C9 | 175.1° | 179.7° |
| C11 | C10 | C7 | N2 | 177.6° | 179.9° |
| C11 | C10 | C9 | C8 | 176.5° | 179.7° |
| C11 | C10 | C9 | H4 | 57.5° | 61.1° |
| C11 | C10 | C9 | H5 | 64.6° | 61.7° |
| C6 | C7 | C10 | N2 | 176.7° | 179.7° |
| C6 | C7 | C10 | C9 | 174.1° | 179.9° |
| C6 | C7 | N2 | C8 | 174.5° | 179.9° |
| C7 | C6 | C5 | H2 | 179.5° | 179.9° |
| C6 | C7 | N2 | H8 | 5.5° | 0.2° |
| C7 | C10 | C9 | C8 | 2.2° | 0.0° |
| C10 | C7 | N2 | C8 | 1.8° | 0.4° |
| C10 | C7 | C6 | H3 | 178.4° | 179.8° |
| C7 | C10 | C9 | H4 | 116.7° | 118.6° |
| C7 | C10 | C9 | H5 | 121.2° | 118.6° |
| C7 | C10 | C11 | H6 | 178.2° | 180.0° |
| C10 | C7 | N2 | H8 | 178.1° | 179.9° |
| C9 | C10 | C7 | N2 | 2.5° | 0.2° |
| C10 | C9 | C8 | H4 | 119.0° | 118.6° |
| C10 | C9 | C8 | H5 | 119.0° | 118.6° |
| C10 | C9 | C8 | N2 | 1.2° | 0.2° |
| C10 | C9 | C8 | O | 179.1° | 180.0° |
| C10 | C9 | H4 | H5 | 123.0° | 122.6° |
| C9 | C10 | C11 | H6 | 4.5° | 0.3° |
| C7 | N2 | C8 | C9 | 0.3° | 0.3° |
| C7 | N2 | C8 | H8 | 180.0° | 179.7° |
| C7 | N2 | C8 | O | 179.4° | 179.9° |
| N2 | C7 | C6 | H3 | 2.5° | 0.1° |
| C9 | C8 | N2 | O | 179.8° | 179.8° |
| C8 | C9 | H4 | H5 | 122.9° | 122.7° |
| C9 | C8 | N2 | H8 | 179.7° | 180.0° |
| N2 | C8 | C9 | H4 | 117.8° | 118.8° |
| N2 | C8 | C9 | H5 | 120.1° | 118.4° |
| O | C8 | C9 | H4 | 61.9° | 61.4° |
| O | C8 | C9 | H5 | 60.1° | 61.4° |
| O | C8 | N2 | H8 | 0.6° | 0.2° |
| H2 | C5 | C6 | H3 | 0.5° | 0.0° |
