A1BJ2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C8 | doub | 1.32Å | 1.34Å | Aromatic |
| N2 | C9 | sing | 1.33Å | 1.36Å | Aromatic |
| C8 | N1 | sing | 1.32Å | 1.39Å | Aromatic |
| C9 | N4 | sing | 1.37Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.40Å | 1.43Å | Aromatic |
| N4 | C11 | sing | 1.36Å | 1.40Å | Aromatic |
| N1 | C7 | doub | 1.33Å | 1.34Å | Aromatic |
| F1 | C1 | sing | 1.35Å | 1.31Å | |
| C10 | C7 | sing | 1.41Å | 1.42Å | Aromatic |
| C10 | N3 | sing | 1.35Å | 1.40Å | Aromatic |
| C7 | S1 | sing | 1.76Å | 1.82Å | |
| C11 | N3 | doub | 1.30Å | 1.34Å | Aromatic |
| C1 | C12 | doub | 1.38Å | 1.42Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.41Å | Aromatic |
| C12 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| S1 | C6 | sing | 1.81Å | 1.91Å | |
| C5 | C6 | sing | 1.51Å | 1.53Å | |
| C5 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| N4 | H8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | N2 | C9 | 110.0° | 120.7° |
| N2 | C8 | N1 | 128.4° | 122.5° |
| N2 | C8 | H6 | 115.8° | 118.8° |
| N2 | C9 | N4 | 124.7° | 134.9° |
| N2 | C9 | C10 | 128.4° | 119.0° |
| C8 | N1 | C7 | 119.2° | 121.2° |
| N1 | C8 | H6 | 115.8° | 118.8° |
| N4 | C9 | C10 | 106.9° | 106.0° |
| C9 | N4 | C11 | 106.3° | 107.4° |
| C9 | N4 | H8 | 126.8° | 126.3° |
| C9 | C10 | C7 | 114.8° | 118.2° |
| C9 | C10 | N3 | 108.1° | 107.1° |
| N4 | C11 | N3 | 111.9° | 110.0° |
| N4 | C11 | H7 | 124.1° | 125.0° |
| C11 | N4 | H8 | 126.8° | 126.3° |
| N1 | C7 | C10 | 119.2° | 118.4° |
| N1 | C7 | S1 | 119.5° | 120.8° |
| F1 | C1 | C12 | 120.2° | 120.0° |
| F1 | C1 | C2 | 118.9° | 120.0° |
| C7 | C10 | N3 | 137.1° | 134.7° |
| C10 | C7 | S1 | 121.3° | 120.8° |
| C10 | N3 | C11 | 106.8° | 109.4° |
| C7 | S1 | C6 | 114.6° | 100.0° |
| N3 | C11 | H7 | 124.0° | 125.1° |
| C12 | C1 | C2 | 120.9° | 120.0° |
| C1 | C12 | C5 | 121.6° | 120.0° |
| C1 | C12 | H9 | 119.2° | 120.0° |
| C1 | C2 | C3 | 117.8° | 120.0° |
| C1 | C2 | H1 | 121.1° | 120.0° |
| C12 | C5 | C6 | 121.6° | 120.0° |
| C12 | C5 | C4 | 116.3° | 120.0° |
| C5 | C12 | H9 | 119.2° | 120.0° |
| S1 | C6 | C5 | 115.3° | 109.5° |
| S1 | C6 | H5 | 108.0° | 109.5° |
| S1 | C6 | H4 | 108.0° | 109.4° |
| C6 | C5 | C4 | 122.1° | 120.0° |
| C5 | C6 | H5 | 108.0° | 109.5° |
| C5 | C6 | H4 | 108.0° | 109.5° |
| C5 | C4 | C3 | 122.2° | 120.1° |
| C5 | C4 | H3 | 118.9° | 120.0° |
| C2 | C3 | C4 | 121.2° | 120.0° |
| C2 | C3 | H2 | 119.4° | 120.0° |
| C3 | C2 | H1 | 121.1° | 120.0° |
| C4 | C3 | H2 | 119.4° | 120.0° |
| C3 | C4 | H3 | 118.9° | 119.9° |
| H5 | C6 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C8 | N1 | H6 | 180.0° | 180.0° |
| C8 | N2 | C9 | N4 | 179.9° | 179.9° |
| C8 | N2 | C9 | C10 | 0.1° | 0.0° |
| N2 | C8 | N1 | C7 | 0.1° | 0.0° |
| C9 | N2 | C8 | N1 | 0.0° | 0.0° |
| N2 | C9 | N4 | C10 | 179.9° | 179.9° |
| N2 | C9 | N4 | C11 | 179.9° | 180.0° |
| N2 | C9 | C10 | C7 | 0.2° | 0.1° |
| N2 | C9 | C10 | N3 | 179.9° | 180.0° |
| C9 | N2 | C8 | H6 | 180.0° | 180.0° |
| N2 | C9 | N4 | H8 | 0.2° | 0.1° |
| C8 | N1 | C7 | C10 | 0.3° | 0.0° |
| C8 | N1 | C7 | S1 | 179.8° | 180.0° |
| C9 | N4 | C11 | H8 | 180.0° | 180.0° |
| N4 | C9 | C10 | C7 | 179.7° | 180.0° |
| N4 | C9 | C10 | N3 | 0.2° | 0.0° |
| C9 | N4 | C11 | N3 | 0.1° | 0.0° |
| C9 | N4 | C11 | H7 | 179.8° | 180.0° |
| C10 | C9 | N4 | C11 | 0.2° | 0.0° |
| C9 | C10 | C7 | N1 | 0.3° | 0.0° |
| C9 | C10 | C7 | N3 | 179.9° | 179.9° |
| C9 | C10 | C7 | S1 | 179.8° | 180.0° |
| C9 | C10 | N3 | C11 | 0.1° | 0.0° |
| C10 | C9 | N4 | H8 | 179.8° | 180.0° |
| N4 | C11 | N3 | C10 | 0.0° | 0.0° |
| N4 | C11 | N3 | H7 | 180.0° | 180.0° |
| N1 | C7 | C10 | S1 | 179.5° | 180.0° |
| N1 | C7 | C10 | N3 | 179.8° | 180.0° |
| N1 | C7 | S1 | C6 | 40.4° | 0.0° |
| C7 | N1 | C8 | H6 | 179.9° | 180.0° |
| F1 | C1 | C12 | C2 | 179.9° | 179.7° |
| F1 | C1 | C12 | C5 | 180.0° | 180.0° |
| F1 | C1 | C2 | C3 | 180.0° | 179.7° |
| F1 | C1 | C12 | H9 | 0.0° | 0.0° |
| F1 | C1 | C2 | H1 | 0.0° | 0.2° |
| C7 | C10 | N3 | C11 | 179.8° | 180.0° |
| C10 | C7 | S1 | C6 | 139.1° | 180.0° |
| N3 | C10 | C7 | S1 | 0.3° | 0.0° |
| C10 | N3 | C11 | H7 | 180.0° | 180.0° |
| C7 | S1 | C6 | C5 | 64.4° | 180.0° |
| C7 | S1 | C6 | H5 | 174.8° | 60.0° |
| C7 | S1 | C6 | H4 | 56.5° | 60.0° |
| N3 | C11 | N4 | H8 | 179.8° | 180.0° |
| C1 | C12 | C5 | H9 | 180.0° | 180.0° |
| C1 | C12 | C5 | C6 | 179.8° | 180.0° |
| C1 | C12 | C5 | C4 | 0.0° | 0.3° |
| C12 | C1 | C2 | C3 | 0.0° | 0.0° |
| C12 | C1 | C2 | H1 | 180.0° | 180.0° |
| C2 | C1 | C12 | C5 | 0.0° | 0.3° |
| C1 | C2 | C3 | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.0° | 0.3° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C2 | C1 | C12 | H9 | 180.0° | 179.7° |
| C12 | C5 | C6 | S1 | 78.7° | 90.0° |
| C12 | C5 | C6 | C4 | 179.7° | 179.7° |
| C12 | C5 | C4 | C3 | 0.1° | 0.0° |
| C12 | C5 | C6 | H5 | 160.4° | 150.0° |
| C12 | C5 | C6 | H4 | 42.1° | 30.0° |
| C12 | C5 | C4 | H3 | 179.8° | 180.0° |
| S1 | C6 | C5 | H5 | 120.9° | 120.0° |
| S1 | C6 | C5 | H4 | 120.9° | 119.9° |
| S1 | C6 | C5 | C4 | 101.0° | 90.3° |
| S1 | C6 | H5 | H4 | 117.4° | 119.9° |
| C6 | C5 | C4 | C3 | 179.9° | 179.7° |
| C5 | C6 | H5 | H4 | 117.3° | 120.0° |
| C6 | C5 | C12 | H9 | 0.2° | 0.0° |
| C6 | C5 | C4 | H3 | 0.1° | 0.3° |
| C5 | C4 | C3 | C2 | 0.1° | 0.3° |
| C5 | C4 | C3 | H3 | 180.0° | 180.0° |
| C5 | C4 | C3 | H2 | 179.9° | 180.0° |
| C4 | C5 | C6 | H5 | 19.9° | 29.7° |
| C4 | C5 | C6 | H4 | 138.1° | 149.7° |
| C4 | C5 | C12 | H9 | 180.0° | 179.7° |
| C2 | C3 | C4 | H2 | 180.0° | 179.7° |
| C2 | C3 | C4 | H3 | 179.8° | 179.7° |
| C4 | C3 | C2 | H1 | 180.0° | 179.8° |
| H2 | C3 | C2 | H1 | 0.0° | 0.0° |
| H2 | C3 | C4 | H3 | 0.1° | 0.0° |
| H7 | C11 | N4 | H8 | 0.2° | 0.0° |
