A1BJ1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C7 | doub | 1.32Å | 1.34Å | Aromatic |
| N2 | C8 | sing | 1.33Å | 1.37Å | Aromatic |
| C7 | N1 | sing | 1.32Å | 1.39Å | Aromatic |
| C8 | N4 | sing | 1.37Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.40Å | 1.44Å | Aromatic |
| N4 | C10 | sing | 1.36Å | 1.41Å | Aromatic |
| N1 | C6 | doub | 1.33Å | 1.34Å | Aromatic |
| C9 | C6 | sing | 1.41Å | 1.43Å | Aromatic |
| C9 | N3 | sing | 1.35Å | 1.42Å | Aromatic |
| C10 | N3 | doub | 1.30Å | 1.35Å | Aromatic |
| C6 | S1 | sing | 1.76Å | 1.83Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.41Å | Aromatic |
| F1 | C1 | sing | 1.35Å | 1.34Å | |
| C1 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| S1 | C5 | sing | 1.81Å | 1.93Å | |
| C4 | C5 | sing | 1.51Å | 1.52Å | |
| C4 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | CL1 | sing | 1.74Å | 1.72Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| N4 | H7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | N2 | C8 | 111.5° | 120.7° |
| N2 | C7 | N1 | 128.5° | 122.5° |
| N2 | C7 | H5 | 115.8° | 118.8° |
| N2 | C8 | N4 | 126.1° | 134.9° |
| N2 | C8 | C9 | 126.3° | 119.1° |
| C7 | N1 | C6 | 118.4° | 121.2° |
| N1 | C7 | H5 | 115.7° | 118.7° |
| N4 | C8 | C9 | 107.6° | 106.0° |
| C8 | N4 | C10 | 105.7° | 107.4° |
| C8 | N4 | H7 | 127.1° | 126.3° |
| C8 | C9 | C6 | 115.7° | 118.2° |
| C8 | C9 | N3 | 108.1° | 107.1° |
| N4 | C10 | N3 | 112.9° | 110.0° |
| N4 | C10 | H6 | 123.6° | 125.0° |
| C10 | N4 | H7 | 127.1° | 126.3° |
| N1 | C6 | C9 | 119.6° | 118.4° |
| N1 | C6 | S1 | 119.9° | 120.8° |
| C6 | C9 | N3 | 136.2° | 134.6° |
| C9 | C6 | S1 | 120.5° | 120.8° |
| C9 | N3 | C10 | 105.6° | 109.4° |
| N3 | C10 | H6 | 123.5° | 125.0° |
| C6 | S1 | C5 | 113.7° | 100.0° |
| C3 | C2 | C1 | 118.5° | 120.0° |
| C2 | C3 | C4 | 122.9° | 120.1° |
| C2 | C3 | H2 | 118.5° | 120.0° |
| C3 | C2 | H1 | 120.8° | 120.0° |
| C2 | C1 | F1 | 118.1° | 120.0° |
| C2 | C1 | C12 | 120.9° | 119.9° |
| C1 | C2 | H1 | 120.8° | 120.0° |
| C3 | C4 | C5 | 122.9° | 120.0° |
| C3 | C4 | C11 | 116.4° | 120.1° |
| C4 | C3 | H2 | 118.5° | 119.9° |
| F1 | C1 | C12 | 121.0° | 120.1° |
| C1 | C12 | C11 | 119.4° | 120.0° |
| C1 | C12 | CL1 | 121.1° | 120.0° |
| S1 | C5 | C4 | 112.7° | 109.5° |
| S1 | C5 | H4 | 108.7° | 109.4° |
| S1 | C5 | H3 | 108.7° | 109.4° |
| C5 | C4 | C11 | 120.6° | 120.0° |
| C4 | C5 | H4 | 108.6° | 109.5° |
| C4 | C5 | H3 | 108.7° | 109.5° |
| C4 | C11 | C12 | 122.0° | 120.0° |
| C4 | C11 | H8 | 119.0° | 120.0° |
| C11 | C12 | CL1 | 119.5° | 120.1° |
| C12 | C11 | H8 | 119.0° | 120.0° |
| H4 | C5 | H3 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C7 | N1 | H5 | 180.0° | 179.9° |
| C7 | N2 | C8 | N4 | 180.0° | 179.9° |
| C7 | N2 | C8 | C9 | 0.3° | 0.0° |
| N2 | C7 | N1 | C6 | 0.3° | 0.0° |
| C8 | N2 | C7 | N1 | 0.0° | 0.1° |
| N2 | C8 | N4 | C9 | 179.8° | 180.0° |
| N2 | C8 | N4 | C10 | 179.9° | 180.0° |
| N2 | C8 | C9 | C6 | 0.3° | 0.0° |
| N2 | C8 | C9 | N3 | 179.9° | 180.0° |
| C8 | N2 | C7 | H5 | 180.0° | 180.0° |
| N2 | C8 | N4 | H7 | 0.1° | 0.1° |
| C7 | N1 | C6 | C9 | 0.2° | 0.0° |
| C7 | N1 | C6 | S1 | 179.4° | 180.0° |
| C8 | N4 | C10 | H7 | 180.0° | 179.9° |
| N4 | C8 | C9 | C6 | 179.9° | 180.0° |
| N4 | C8 | C9 | N3 | 0.3° | 0.0° |
| C8 | N4 | C10 | N3 | 0.3° | 0.1° |
| C8 | N4 | C10 | H6 | 179.8° | 179.9° |
| C9 | C8 | N4 | C10 | 0.4° | 0.1° |
| C8 | C9 | C6 | N1 | 0.0° | 0.0° |
| C8 | C9 | C6 | N3 | 179.4° | 180.0° |
| C8 | C9 | N3 | C10 | 0.2° | 0.0° |
| C8 | C9 | C6 | S1 | 179.1° | 180.0° |
| C9 | C8 | N4 | H7 | 179.6° | 180.0° |
| N4 | C10 | N3 | C9 | 0.0° | 0.0° |
| N4 | C10 | N3 | H6 | 180.0° | 180.0° |
| N1 | C6 | C9 | S1 | 179.2° | 180.0° |
| N1 | C6 | C9 | N3 | 179.5° | 180.0° |
| N1 | C6 | S1 | C5 | 46.4° | 0.0° |
| C6 | N1 | C7 | H5 | 179.7° | 180.0° |
| C6 | C9 | N3 | C10 | 179.6° | 180.0° |
| C9 | C6 | S1 | C5 | 132.8° | 180.0° |
| N3 | C9 | C6 | S1 | 0.3° | 0.0° |
| C9 | N3 | C10 | H6 | 180.0° | 180.0° |
| N3 | C10 | N4 | H7 | 179.7° | 180.0° |
| C6 | S1 | C5 | C4 | 99.4° | 180.0° |
| C6 | S1 | C5 | H4 | 21.0° | 59.9° |
| C6 | S1 | C5 | H3 | 140.1° | 60.0° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C2 | C3 | C4 | H2 | 180.0° | 179.8° |
| C3 | C2 | C1 | F1 | 179.8° | 179.7° |
| C3 | C2 | C1 | C12 | 0.2° | 0.0° |
| C2 | C3 | C4 | C5 | 179.3° | 179.8° |
| C2 | C3 | C4 | C11 | 1.2° | 0.3° |
| C1 | C2 | C3 | C4 | 0.8° | 0.0° |
| C2 | C1 | F1 | C12 | 180.0° | 179.7° |
| C2 | C1 | C12 | C11 | 0.2° | 0.3° |
| C2 | C1 | C12 | CL1 | 179.8° | 179.8° |
| C1 | C2 | C3 | H2 | 179.2° | 179.7° |
| C3 | C4 | C5 | S1 | 113.9° | 89.9° |
| C3 | C4 | C5 | C11 | 178.0° | 180.0° |
| C3 | C4 | C11 | C12 | 1.1° | 0.6° |
| C3 | C4 | C11 | H8 | 178.9° | 180.0° |
| C4 | C3 | C2 | H1 | 179.2° | 180.0° |
| C3 | C4 | C5 | H4 | 6.6° | 150.0° |
| C3 | C4 | C5 | H3 | 125.6° | 30.1° |
| F1 | C1 | C12 | C11 | 179.9° | 180.0° |
| F1 | C1 | C12 | CL1 | 0.2° | 0.1° |
| F1 | C1 | C2 | H1 | 0.2° | 0.3° |
| C1 | C12 | C11 | C4 | 0.7° | 0.6° |
| C1 | C12 | C11 | CL1 | 179.7° | 179.9° |
| C1 | C12 | C11 | H8 | 179.4° | 179.9° |
| C12 | C1 | C2 | H1 | 179.8° | 180.0° |
| S1 | C5 | C4 | H4 | 120.5° | 120.0° |
| S1 | C5 | C4 | H3 | 120.5° | 120.0° |
| S1 | C5 | C4 | C11 | 64.1° | 90.0° |
| S1 | C5 | H4 | H3 | 118.5° | 119.9° |
| C5 | C4 | C11 | C12 | 179.3° | 179.5° |
| C5 | C4 | C3 | H2 | 0.7° | 0.0° |
| C5 | C4 | C11 | H8 | 0.7° | 0.0° |
| C4 | C5 | H4 | H3 | 118.5° | 120.0° |
| C4 | C11 | C12 | H8 | 180.0° | 179.5° |
| C4 | C11 | C12 | CL1 | 179.7° | 179.5° |
| C11 | C4 | C3 | H2 | 178.8° | 180.0° |
| C11 | C4 | C5 | H4 | 175.4° | 30.0° |
| C11 | C4 | C5 | H3 | 56.4° | 150.0° |
| CL1 | C12 | C11 | H8 | 0.3° | 0.0° |
| H2 | C3 | C2 | H1 | 0.8° | 0.2° |
| H6 | C10 | N4 | H7 | 0.3° | 0.0° |
