4XS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | C6 | sing | 1.53Å | 1.53Å | |
| C8 | C6 | sing | 1.53Å | 1.53Å | |
| C6 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | N | doub | 1.32Å | 1.36Å | Aromatic |
| C3 | N4 | sing | 1.32Å | 1.35Å | Aromatic |
| N | C2 | sing | 1.33Å | 1.35Å | Aromatic |
| N4 | C | doub | 1.33Å | 1.35Å | Aromatic |
| C2 | CL5 | sing | 1.74Å | 1.74Å | |
| C2 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C | CL | sing | 1.74Å | 1.73Å | |
| C1 | C9 | sing | 1.51Å | 1.51Å | |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C9 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C7 | C6 | 59.9° | 60.0° |
| C7 | C8 | C6 | 59.9° | 60.0° |
| C8 | C7 | H1 | 120.1° | 117.5° |
| C8 | C7 | H2 | 120.0° | 117.5° |
| C7 | C8 | H7 | 120.0° | 117.5° |
| C7 | C8 | H8 | 120.0° | 117.5° |
| C7 | C6 | C8 | 60.2° | 60.0° |
| C7 | C6 | C3 | 123.1° | 117.5° |
| C6 | C7 | H1 | 120.0° | 117.5° |
| C6 | C7 | H2 | 120.0° | 117.5° |
| C7 | C6 | H6 | 115.6° | 117.5° |
| C8 | C6 | C3 | 113.8° | 117.5° |
| C8 | C6 | H6 | 115.6° | 117.5° |
| C6 | C8 | H7 | 120.0° | 117.5° |
| C6 | C8 | H8 | 120.0° | 117.5° |
| C6 | C3 | N | 118.8° | 119.1° |
| C6 | C3 | N4 | 121.1° | 119.1° |
| C3 | C6 | H6 | 116.0° | 115.5° |
| N | C3 | N4 | 120.1° | 121.8° |
| C3 | N | C2 | 119.4° | 120.9° |
| C3 | N4 | C | 116.8° | 120.8° |
| N | C2 | CL5 | 108.2° | 120.5° |
| N | C2 | C1 | 126.0° | 119.1° |
| N4 | C | C1 | 128.8° | 119.1° |
| N4 | C | CL | 113.0° | 120.4° |
| CL5 | C2 | C1 | 125.9° | 120.5° |
| C2 | C1 | C | 108.8° | 118.4° |
| C2 | C1 | C9 | 128.6° | 120.8° |
| C1 | C | CL | 118.2° | 120.5° |
| C | C1 | C9 | 122.6° | 120.8° |
| C1 | C9 | H3 | 109.5° | 109.4° |
| C1 | C9 | H4 | 109.4° | 109.5° |
| C1 | C9 | H5 | 109.5° | 109.5° |
| H1 | C7 | H2 | 109.4° | 115.6° |
| H3 | C9 | H4 | 109.5° | 109.5° |
| H3 | C9 | H5 | 109.5° | 109.5° |
| H4 | C9 | H5 | 109.4° | 109.5° |
| H7 | C8 | H8 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C7 | C6 | H1 | 109.5° | 107.4° |
| C8 | C7 | C6 | H2 | 109.4° | 107.5° |
| C7 | C8 | C6 | H7 | 109.5° | 107.5° |
| C7 | C8 | C6 | H8 | 109.4° | 107.5° |
| C8 | C7 | C6 | C3 | 100.5° | 107.5° |
| C8 | C7 | H1 | H2 | 144.8° | 145.6° |
| C8 | C7 | C6 | H6 | 106.2° | 107.5° |
| C7 | C8 | H7 | H8 | 144.8° | 145.7° |
| C7 | C6 | C3 | H6 | 153.3° | 145.6° |
| C7 | C6 | C3 | N | 155.0° | 120.0° |
| C7 | C6 | C3 | N4 | 25.1° | 60.0° |
| C6 | C7 | H1 | H2 | 144.8° | 145.8° |
| C8 | C6 | C3 | H6 | 137.9° | 145.7° |
| C8 | C6 | C3 | N | 136.2° | 171.4° |
| C8 | C6 | C3 | N4 | 43.8° | 8.6° |
| C6 | C8 | H7 | H8 | 144.8° | 145.7° |
| C6 | C3 | N | N4 | 180.0° | 180.0° |
| C6 | C3 | N | C2 | 177.9° | 180.0° |
| C6 | C3 | N4 | C | 179.2° | 179.8° |
| C3 | C6 | C7 | H1 | 9.0° | 145.0° |
| C3 | C6 | C7 | H2 | 150.1° | 0.1° |
| C3 | C6 | C8 | H7 | 134.7° | 145.0° |
| C3 | C6 | C8 | H8 | 6.4° | 0.0° |
| N | C3 | N4 | C | 0.8° | 0.2° |
| C3 | N | C2 | CL5 | 179.1° | 180.0° |
| C3 | N | C2 | C1 | 2.3° | 0.2° |
| N | C3 | C6 | H6 | 1.7° | 25.7° |
| N4 | C3 | N | C2 | 2.1° | 0.0° |
| C3 | N4 | C | C1 | 0.6° | 0.2° |
| C3 | N4 | C | CL | 180.0° | 180.0° |
| N4 | C3 | C6 | H6 | 178.3° | 154.4° |
| N | C2 | CL5 | C1 | 178.6° | 179.8° |
| N | C2 | C1 | C | 0.9° | 0.2° |
| N | C2 | C1 | C9 | 178.5° | 179.8° |
| N4 | C | C1 | C2 | 0.6° | 0.0° |
| N4 | C | C1 | CL | 179.3° | 179.8° |
| N4 | C | C1 | C9 | 180.0° | 180.0° |
| CL5 | C2 | C1 | C | 179.3° | 180.0° |
| CL5 | C2 | C1 | C9 | 0.1° | 0.0° |
| C2 | C1 | C | C9 | 179.5° | 180.0° |
| C2 | C1 | C | CL | 179.9° | 179.8° |
| C2 | C1 | C9 | H3 | 90.4° | 90.0° |
| C2 | C1 | C9 | H4 | 149.6° | 150.0° |
| C2 | C1 | C9 | H5 | 29.7° | 30.0° |
| C | C1 | C9 | H3 | 90.3° | 90.0° |
| C | C1 | C9 | H4 | 29.7° | 30.0° |
| C | C1 | C9 | H5 | 149.7° | 150.0° |
| CL | C | C1 | C9 | 0.6° | 0.3° |
| C1 | C9 | H3 | H4 | 120.0° | 120.0° |
| C1 | C9 | H3 | H5 | 120.0° | 120.0° |
| C1 | C9 | H4 | H5 | 120.0° | 120.0° |
| H1 | C7 | C6 | H6 | 144.4° | 0.1° |
| H1 | C7 | C8 | H7 | 141.1° | 0.0° |
| H1 | C7 | C8 | H8 | 0.0° | 145.0° |
| H2 | C7 | C6 | H6 | 3.3° | 145.0° |
| H2 | C7 | C8 | H7 | 0.0° | 145.0° |
| H2 | C7 | C8 | H8 | 141.1° | 0.0° |
| H3 | C9 | H4 | H5 | 120.0° | 120.0° |
| H6 | C6 | C8 | H7 | 3.3° | 0.0° |
| H6 | C6 | C8 | H8 | 144.4° | 145.1° |
