A1BJS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C9 | doub | 1.32Å | 1.34Å | Aromatic |
| N2 | C10 | sing | 1.33Å | 1.37Å | Aromatic |
| C9 | N1 | sing | 1.32Å | 1.39Å | Aromatic |
| C10 | N4 | sing | 1.37Å | 1.37Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.44Å | Aromatic |
| N4 | C12 | sing | 1.36Å | 1.39Å | Aromatic |
| N1 | C8 | doub | 1.33Å | 1.34Å | Aromatic |
| C11 | C8 | sing | 1.41Å | 1.42Å | Aromatic |
| C11 | N3 | sing | 1.35Å | 1.42Å | Aromatic |
| C8 | S1 | sing | 1.76Å | 1.81Å | |
| C12 | N3 | doub | 1.30Å | 1.35Å | Aromatic |
| F1 | C1 | sing | 1.40Å | 1.35Å | |
| C1 | F2 | sing | 1.40Å | 1.36Å | |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C13 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| S1 | C7 | sing | 1.81Å | 1.90Å | |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.51Å | 1.52Å | |
| C6 | C5 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| N4 | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | N2 | C10 | 112.3° | 120.6° |
| N2 | C9 | N1 | 127.3° | 122.5° |
| N2 | C9 | H7 | 116.4° | 118.7° |
| N2 | C10 | N4 | 127.5° | 134.8° |
| N2 | C10 | C11 | 125.7° | 119.1° |
| C9 | N1 | C8 | 119.6° | 121.1° |
| N1 | C9 | H7 | 116.3° | 118.7° |
| N4 | C10 | C11 | 106.8° | 106.0° |
| C10 | N4 | C12 | 108.1° | 107.4° |
| C10 | N4 | H9 | 126.0° | 126.4° |
| C10 | C11 | C8 | 116.0° | 118.1° |
| C10 | C11 | N3 | 107.3° | 107.2° |
| N4 | C12 | N3 | 111.0° | 110.0° |
| N4 | C12 | H8 | 124.5° | 125.0° |
| C12 | N4 | H9 | 125.9° | 126.3° |
| N1 | C8 | C11 | 119.1° | 118.4° |
| N1 | C8 | S1 | 118.5° | 120.8° |
| C8 | C11 | N3 | 136.7° | 134.7° |
| C11 | C8 | S1 | 122.4° | 120.8° |
| C11 | N3 | C12 | 106.8° | 109.4° |
| C8 | S1 | C7 | 114.0° | 100.0° |
| N3 | C12 | H8 | 124.5° | 125.0° |
| F1 | C1 | F2 | 102.0° | 109.5° |
| F1 | C1 | C2 | 112.5° | 109.5° |
| F1 | C1 | H1 | 110.6° | 109.5° |
| F2 | C1 | C2 | 113.1° | 109.5° |
| F2 | C1 | H1 | 110.5° | 109.5° |
| C1 | C2 | C13 | 121.7° | 120.0° |
| C1 | C2 | C3 | 118.4° | 120.0° |
| C2 | C1 | H1 | 108.1° | 109.4° |
| C2 | C13 | C6 | 122.4° | 120.0° |
| C13 | C2 | C3 | 119.9° | 120.0° |
| C2 | C13 | H10 | 118.8° | 120.0° |
| C13 | C6 | C7 | 121.4° | 120.0° |
| C13 | C6 | C5 | 115.8° | 120.0° |
| C6 | C13 | H10 | 118.8° | 120.0° |
| S1 | C7 | C6 | 117.0° | 109.5° |
| S1 | C7 | H5 | 107.5° | 109.5° |
| S1 | C7 | H6 | 107.6° | 109.5° |
| C2 | C3 | C4 | 119.2° | 120.0° |
| C2 | C3 | H2 | 120.4° | 120.0° |
| C7 | C6 | C5 | 122.8° | 120.0° |
| C6 | C7 | H5 | 107.5° | 109.5° |
| C6 | C7 | H6 | 107.5° | 109.5° |
| C6 | C5 | C4 | 122.3° | 120.0° |
| C6 | C5 | H4 | 118.8° | 119.9° |
| C3 | C4 | C5 | 120.3° | 120.0° |
| C4 | C3 | H2 | 120.4° | 120.0° |
| C3 | C4 | H3 | 119.9° | 120.0° |
| C5 | C4 | H3 | 119.8° | 120.0° |
| C4 | C5 | H4 | 118.8° | 120.0° |
| H5 | C7 | H6 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C9 | N1 | H7 | 180.0° | 180.0° |
| C9 | N2 | C10 | N4 | 179.9° | 180.0° |
| C9 | N2 | C10 | C11 | 0.1° | 0.0° |
| N2 | C9 | N1 | C8 | 0.2° | 0.0° |
| C10 | N2 | C9 | N1 | 0.0° | 0.0° |
| N2 | C10 | N4 | C11 | 179.9° | 180.0° |
| N2 | C10 | N4 | C12 | 180.0° | 180.0° |
| N2 | C10 | C11 | C8 | 0.1° | 0.0° |
| N2 | C10 | C11 | N3 | 179.9° | 180.0° |
| C10 | N2 | C9 | H7 | 180.0° | 180.0° |
| N2 | C10 | N4 | H9 | 0.0° | 0.0° |
| C9 | N1 | C8 | C11 | 0.3° | 0.1° |
| C9 | N1 | C8 | S1 | 179.7° | 180.0° |
| C10 | N4 | C12 | H9 | 180.0° | 179.9° |
| N4 | C10 | C11 | C8 | 179.8° | 180.0° |
| N4 | C10 | C11 | N3 | 0.2° | 0.0° |
| C10 | N4 | C12 | N3 | 0.0° | 0.0° |
| C10 | N4 | C12 | H8 | 180.0° | 180.0° |
| C11 | C10 | N4 | C12 | 0.1° | 0.0° |
| C10 | C11 | C8 | N1 | 0.3° | 0.1° |
| C10 | C11 | C8 | N3 | 180.0° | 180.0° |
| C10 | C11 | C8 | S1 | 179.6° | 180.0° |
| C10 | C11 | N3 | C12 | 0.2° | 0.0° |
| C11 | C10 | N4 | H9 | 179.9° | 179.9° |
| N4 | C12 | N3 | C11 | 0.1° | 0.0° |
| N4 | C12 | N3 | H8 | 180.0° | 180.0° |
| N1 | C8 | C11 | S1 | 179.3° | 180.0° |
| N1 | C8 | C11 | N3 | 179.7° | 180.0° |
| N1 | C8 | S1 | C7 | 59.9° | 0.0° |
| C8 | N1 | C9 | H7 | 179.8° | 180.0° |
| C8 | C11 | N3 | C12 | 179.8° | 179.9° |
| C11 | C8 | S1 | C7 | 119.5° | 180.0° |
| N3 | C11 | C8 | S1 | 0.4° | 0.0° |
| C11 | N3 | C12 | H8 | 179.9° | 180.0° |
| C8 | S1 | C7 | C6 | 133.8° | 180.0° |
| C8 | S1 | C7 | H5 | 12.8° | 60.0° |
| C8 | S1 | C7 | H6 | 105.1° | 60.0° |
| N3 | C12 | N4 | H9 | 180.0° | 180.0° |
| F1 | C1 | F2 | C2 | 121.0° | 120.0° |
| F1 | C1 | F2 | H1 | 117.6° | 120.0° |
| F1 | C1 | C2 | H1 | 122.4° | 120.0° |
| F1 | C1 | C2 | C13 | 72.2° | 29.9° |
| F1 | C1 | C2 | C3 | 107.3° | 150.0° |
| F2 | C1 | C2 | H1 | 122.7° | 120.0° |
| F2 | C1 | C2 | C13 | 173.0° | 150.0° |
| F2 | C1 | C2 | C3 | 7.5° | 30.0° |
| C1 | C2 | C13 | C3 | 179.5° | 179.9° |
| C1 | C2 | C13 | C6 | 179.8° | 179.4° |
| C1 | C2 | C3 | C4 | 180.0° | 179.9° |
| C1 | C2 | C3 | H2 | 0.0° | 0.3° |
| C1 | C2 | C13 | H10 | 0.1° | 0.1° |
| C2 | C13 | C6 | H10 | 180.0° | 179.5° |
| C2 | C13 | C6 | C7 | 179.6° | 179.7° |
| C2 | C13 | C6 | C5 | 0.3° | 0.7° |
| C13 | C2 | C3 | C4 | 0.5° | 0.0° |
| C13 | C2 | C3 | H2 | 179.6° | 179.7° |
| C13 | C2 | C1 | H1 | 50.3° | 90.1° |
| C13 | C6 | C7 | S1 | 96.7° | 90.5° |
| C6 | C13 | C2 | C3 | 0.3° | 0.5° |
| C13 | C6 | C7 | C5 | 179.3° | 179.5° |
| C13 | C6 | C5 | C4 | 0.4° | 0.5° |
| C13 | C6 | C5 | H4 | 179.6° | 180.0° |
| C13 | C6 | C7 | H5 | 24.4° | 29.5° |
| C13 | C6 | C7 | H6 | 142.2° | 149.5° |
| S1 | C7 | C6 | H5 | 121.1° | 120.0° |
| S1 | C7 | C6 | H6 | 121.1° | 120.0° |
| S1 | C7 | C6 | C5 | 84.0° | 90.0° |
| S1 | C7 | H5 | H6 | 116.6° | 120.0° |
| C2 | C3 | C4 | H2 | 180.0° | 179.7° |
| C2 | C3 | C4 | C5 | 0.5° | 0.2° |
| C3 | C2 | C1 | H1 | 130.2° | 90.0° |
| C3 | C2 | C13 | H10 | 179.6° | 180.0° |
| C2 | C3 | C4 | H3 | 179.5° | 179.7° |
| C7 | C6 | C5 | C4 | 179.7° | 180.0° |
| C7 | C6 | C13 | H10 | 0.4° | 0.3° |
| C7 | C6 | C5 | H4 | 0.3° | 0.5° |
| C6 | C7 | H5 | H6 | 116.5° | 120.0° |
| C6 | C5 | C4 | C3 | 0.5° | 0.0° |
| C6 | C5 | C4 | H4 | 180.0° | 179.5° |
| C5 | C6 | C13 | H10 | 179.7° | 179.8° |
| C6 | C5 | C4 | H3 | 179.5° | 180.0° |
| C5 | C6 | C7 | H5 | 154.9° | 150.0° |
| C5 | C6 | C7 | H6 | 37.1° | 30.0° |
| C3 | C4 | C5 | H3 | 180.0° | 179.9° |
| C3 | C4 | C5 | H4 | 179.5° | 179.5° |
| C5 | C4 | C3 | H2 | 179.5° | 180.0° |
| H2 | C3 | C4 | H3 | 0.5° | 0.0° |
| H8 | C12 | N4 | H9 | 0.0° | 0.1° |
| H3 | C4 | C5 | H4 | 0.5° | 0.5° |
