1CN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | O1 | doub | 1.42Å | 1.40Å | |
| S1 | O2 | doub | 1.42Å | 1.42Å | |
| S1 | N1 | sing | 1.66Å | 1.57Å | |
| S1 | C1 | sing | 1.76Å | 1.79Å | |
| N1 | HN11 | sing | 0.97Å | 1.00Å | |
| N1 | HN12 | sing | 0.97Å | 1.00Å | |
| N2 | N3 | sing | 1.26Å | 1.39Å | Aromatic |
| N2 | C1 | doub | 1.32Å | 1.33Å | Aromatic |
| N3 | C2 | doub | 1.33Å | 1.34Å | Aromatic |
| S2 | C1 | sing | 1.79Å | 1.71Å | Aromatic |
| S2 | C2 | sing | 1.79Å | 1.64Å | Aromatic |
| C2 | N4 | sing | 1.39Å | 1.35Å | |
| N4 | S3 | sing | 1.66Å | 1.39Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| S3 | O3 | doub | 1.42Å | 1.40Å | |
| S3 | O4 | doub | 1.42Å | 1.46Å | |
| S3 | C3 | sing | 1.76Å | 1.80Å | |
| C4 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.44Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C8 | C3 | sing | 1.38Å | 1.44Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C5 | C7 | doub | 1.39Å | 1.44Å | Aromatic |
| C5 | F | sing | 1.35Å | 1.30Å | |
| C7 | C6 | sing | 1.39Å | 1.45Å | Aromatic |
| C7 | N5 | sing | 1.40Å | 1.41Å | |
| C6 | CL | sing | 1.74Å | 1.53Å | |
| N5 | HN51 | sing | 0.97Å | 1.00Å | |
| N5 | HN52 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | S1 | O2 | 110.4° | 125.4° |
| O1 | S1 | N1 | 109.8° | 105.8° |
| O1 | S1 | C1 | 108.4° | 105.7° |
| O2 | S1 | N1 | 109.2° | 105.8° |
| O2 | S1 | C1 | 110.3° | 105.8° |
| N1 | S1 | C1 | 108.7° | 107.4° |
| S1 | N1 | HN11 | 109.5° | 120.0° |
| S1 | N1 | HN12 | 109.5° | 120.0° |
| S1 | C1 | N2 | 125.4° | 130.0° |
| S1 | C1 | S2 | 118.5° | 130.0° |
| HN11 | N1 | HN12 | 109.4° | 120.0° |
| N3 | N2 | C1 | 110.7° | 122.2° |
| N2 | N3 | C2 | 111.8° | 121.8° |
| N2 | C1 | S2 | 110.1° | 100.1° |
| N3 | C2 | S2 | 111.8° | 99.9° |
| N3 | C2 | N4 | 126.7° | 130.1° |
| C1 | S2 | C2 | 89.8° | 96.1° |
| S2 | C2 | N4 | 109.9° | 130.0° |
| C2 | N4 | S3 | 129.2° | 120.0° |
| C2 | N4 | HN4 | 115.4° | 120.1° |
| S3 | N4 | HN4 | 115.4° | 120.0° |
| N4 | S3 | O3 | 110.4° | 105.7° |
| N4 | S3 | O4 | 109.6° | 105.8° |
| N4 | S3 | C3 | 108.8° | 107.4° |
| O3 | S3 | O4 | 109.9° | 125.4° |
| O3 | S3 | C3 | 111.9° | 105.8° |
| O4 | S3 | C3 | 106.2° | 105.8° |
| S3 | C3 | C4 | 119.2° | 119.9° |
| S3 | C3 | C8 | 121.4° | 119.9° |
| C5 | C4 | C3 | 120.9° | 120.1° |
| C5 | C4 | H4 | 119.5° | 120.0° |
| C4 | C5 | C7 | 120.1° | 119.9° |
| C4 | C5 | F | 118.5° | 120.0° |
| C3 | C4 | H4 | 119.6° | 119.9° |
| C4 | C3 | C8 | 119.0° | 120.1° |
| C6 | C8 | C3 | 120.5° | 120.1° |
| C6 | C8 | H8 | 119.7° | 120.0° |
| C8 | C6 | C7 | 119.7° | 119.9° |
| C8 | C6 | CL | 119.5° | 120.0° |
| C3 | C8 | H8 | 119.8° | 119.9° |
| C7 | C5 | F | 121.1° | 120.1° |
| C5 | C7 | C6 | 119.4° | 119.9° |
| C5 | C7 | N5 | 118.4° | 120.1° |
| C6 | C7 | N5 | 122.2° | 120.0° |
| C7 | C6 | CL | 120.6° | 120.1° |
| C7 | N5 | HN51 | 109.5° | 120.0° |
| C7 | N5 | HN52 | 109.5° | 120.1° |
| HN51 | N5 | HN52 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | S1 | O2 | N1 | 120.8° | 123.2° |
| O1 | S1 | O2 | C1 | 119.8° | 123.1° |
| O1 | S1 | N1 | C1 | 118.4° | 112.6° |
| O1 | S1 | N1 | HN11 | 153.8° | 112.5° |
| O1 | S1 | N1 | HN12 | 86.2° | 67.5° |
| O1 | S1 | C1 | N2 | 170.0° | 112.7° |
| O1 | S1 | C1 | S2 | 20.1° | 67.4° |
| O2 | S1 | N1 | C1 | 120.4° | 112.6° |
| O2 | S1 | N1 | HN11 | 32.6° | 112.6° |
| O2 | S1 | N1 | HN12 | 152.6° | 67.4° |
| O2 | S1 | C1 | N2 | 49.0° | 112.5° |
| O2 | S1 | C1 | S2 | 100.9° | 67.4° |
| S1 | N1 | HN11 | HN12 | 120.0° | 180.0° |
| N1 | S1 | C1 | N2 | 70.7° | 0.1° |
| N1 | S1 | C1 | S2 | 139.4° | 180.0° |
| C1 | S1 | N1 | HN11 | 87.8° | 0.0° |
| C1 | S1 | N1 | HN12 | 32.2° | 180.0° |
| S1 | C1 | N2 | N3 | 172.3° | 179.8° |
| S1 | C1 | N2 | S2 | 152.0° | 179.9° |
| S1 | C1 | S2 | C2 | 176.9° | 180.0° |
| N3 | N2 | C1 | S2 | 20.3° | 0.3° |
| N2 | N3 | C2 | S2 | 11.0° | 0.4° |
| N2 | N3 | C2 | N4 | 150.1° | 179.8° |
| C1 | N2 | N3 | C2 | 6.5° | 0.5° |
| N2 | C1 | S2 | C2 | 22.7° | 0.0° |
| N3 | C2 | S2 | C1 | 18.9° | 0.2° |
| N3 | C2 | S2 | N4 | 146.1° | 179.8° |
| N3 | C2 | N4 | S3 | 65.5° | 0.3° |
| N3 | C2 | N4 | HN4 | 114.6° | 179.7° |
| C1 | S2 | C2 | N4 | 165.0° | 180.0° |
| S2 | C2 | N4 | S3 | 154.8° | 180.0° |
| S2 | C2 | N4 | HN4 | 25.1° | 0.1° |
| C2 | N4 | S3 | HN4 | 180.0° | 179.9° |
| C2 | N4 | S3 | O3 | 131.9° | 177.6° |
| C2 | N4 | S3 | O4 | 10.8° | 47.6° |
| C2 | N4 | S3 | C3 | 105.0° | 65.0° |
| N4 | S3 | O3 | O4 | 121.0° | 123.1° |
| N4 | S3 | O3 | C3 | 121.3° | 113.7° |
| N4 | S3 | O4 | C3 | 117.4° | 113.7° |
| N4 | S3 | C3 | C4 | 12.0° | 90.0° |
| N4 | S3 | C3 | C8 | 175.4° | 90.0° |
| HN4 | N4 | S3 | O3 | 48.1° | 2.4° |
| HN4 | N4 | S3 | O4 | 169.2° | 132.4° |
| HN4 | N4 | S3 | C3 | 75.0° | 115.0° |
| O3 | S3 | O4 | C3 | 121.2° | 123.2° |
| O3 | S3 | C3 | C4 | 110.2° | 22.5° |
| O3 | S3 | C3 | C8 | 62.4° | 157.4° |
| O4 | S3 | C3 | C4 | 129.9° | 157.4° |
| O4 | S3 | C3 | C8 | 57.5° | 22.6° |
| S3 | C3 | C4 | C5 | 168.6° | 180.0° |
| S3 | C3 | C4 | C8 | 172.8° | 179.9° |
| S3 | C3 | C4 | H4 | 11.4° | 0.1° |
| S3 | C3 | C8 | C6 | 168.3° | 179.7° |
| S3 | C3 | C8 | H8 | 11.7° | 0.0° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C5 | C4 | C3 | C8 | 4.2° | 0.0° |
| C4 | C5 | C7 | F | 173.8° | 180.0° |
| C4 | C5 | C7 | C6 | 6.3° | 0.4° |
| C4 | C5 | C7 | N5 | 176.3° | 180.0° |
| C4 | C3 | C8 | C6 | 4.3° | 0.4° |
| C4 | C3 | C8 | H8 | 175.8° | 179.9° |
| C3 | C4 | C5 | C7 | 5.2° | 0.0° |
| C3 | C4 | C5 | F | 179.2° | 180.0° |
| H4 | C4 | C3 | C8 | 175.8° | 180.0° |
| H4 | C4 | C5 | C7 | 174.7° | 180.0° |
| H4 | C4 | C5 | F | 0.8° | 0.0° |
| C6 | C8 | C3 | H8 | 180.0° | 179.7° |
| C8 | C6 | C7 | C5 | 6.3° | 0.7° |
| C8 | C6 | C7 | CL | 174.0° | 179.3° |
| C8 | C6 | C7 | N5 | 176.3° | 179.7° |
| C3 | C8 | C6 | C7 | 5.4° | 0.7° |
| C3 | C8 | C6 | CL | 179.4° | 180.0° |
| H8 | C8 | C6 | C7 | 174.6° | 179.6° |
| H8 | C8 | C6 | CL | 0.6° | 0.3° |
| C5 | C7 | C6 | N5 | 177.3° | 179.7° |
| C5 | C7 | C6 | CL | 179.7° | 180.0° |
| C5 | C7 | N5 | HN51 | 142.6° | 0.0° |
| C5 | C7 | N5 | HN52 | 22.6° | 179.7° |
| F | C5 | C7 | C6 | 180.0° | 179.7° |
| F | C5 | C7 | N5 | 2.5° | 0.0° |
| C6 | C7 | N5 | HN51 | 40.0° | 179.7° |
| C6 | C7 | N5 | HN52 | 160.1° | 0.6° |
| N5 | C7 | C6 | CL | 2.3° | 0.4° |
| C7 | N5 | HN51 | HN52 | 120.0° | 179.7° |
