7CB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | doub | 1.36Å | 1.36Å | Aromatic |
| C | C8 | sing | 1.39Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.42Å | Aromatic |
| C8 | C7 | doub | 1.36Å | 1.37Å | Aromatic |
| C2 | C3 | doub | 1.40Å | 1.42Å | Aromatic |
| C2 | C6 | sing | 1.42Å | 1.42Å | Aromatic |
| C3 | N | sing | 1.31Å | 1.33Å | Aromatic |
| C7 | C6 | sing | 1.40Å | 1.43Å | Aromatic |
| C7 | S | sing | 1.76Å | 1.78Å | |
| O | S | doub | 1.42Å | 1.44Å | |
| C6 | C5 | doub | 1.41Å | 1.42Å | Aromatic |
| S | N1 | sing | 1.66Å | 1.61Å | |
| S | O1 | doub | 1.42Å | 1.43Å | |
| N | C4 | doub | 1.33Å | 1.34Å | Aromatic |
| C5 | C4 | sing | 1.36Å | 1.37Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C3 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C | C8 | 121.0° | 121.1° |
| C | C1 | C2 | 120.7° | 119.5° |
| C1 | C | H4 | 119.5° | 119.4° |
| C | C1 | H5 | 119.6° | 120.3° |
| C | C8 | C7 | 120.4° | 121.0° |
| C | C8 | H3 | 119.8° | 119.5° |
| C8 | C | H4 | 119.5° | 119.4° |
| C1 | C2 | C3 | 123.4° | 122.1° |
| C1 | C2 | C6 | 119.4° | 119.3° |
| C2 | C1 | H5 | 119.7° | 120.2° |
| C8 | C7 | C6 | 121.1° | 119.5° |
| C8 | C7 | S | 117.1° | 120.3° |
| C7 | C8 | H3 | 119.8° | 119.5° |
| C3 | C2 | C6 | 117.2° | 118.6° |
| C2 | C3 | N | 124.0° | 119.9° |
| C2 | C3 | H8 | 118.0° | 120.1° |
| C2 | C6 | C7 | 117.4° | 119.6° |
| C2 | C6 | C5 | 117.7° | 118.2° |
| C3 | N | C4 | 117.7° | 122.8° |
| N | C3 | H8 | 118.0° | 120.1° |
| C6 | C7 | S | 121.7° | 120.2° |
| C7 | C6 | C5 | 124.9° | 122.2° |
| C7 | S | O | 106.8° | 106.5° |
| C7 | S | N1 | 107.6° | 107.2° |
| C7 | S | O1 | 108.7° | 106.4° |
| O | S | N1 | 107.6° | 106.4° |
| O | S | O1 | 118.2° | 123.1° |
| C6 | C5 | C4 | 119.3° | 118.7° |
| C6 | C5 | H6 | 120.4° | 120.7° |
| N1 | S | O1 | 107.5° | 106.4° |
| S | N1 | H1 | 109.5° | 120.0° |
| S | N1 | H2 | 109.5° | 120.0° |
| N | C4 | C5 | 124.2° | 121.9° |
| N | C4 | H7 | 117.9° | 119.0° |
| C4 | C5 | H6 | 120.3° | 120.6° |
| C5 | C4 | H7 | 117.9° | 119.1° |
| H1 | N1 | H2 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C | C8 | H4 | 180.0° | 179.9° |
| C | C1 | C2 | H5 | 180.0° | 179.8° |
| C1 | C | C8 | C7 | 0.6° | 0.1° |
| C | C1 | C2 | C3 | 179.9° | 179.9° |
| C | C1 | C2 | C6 | 0.4° | 0.4° |
| C1 | C | C8 | H3 | 179.4° | 179.9° |
| C8 | C | C1 | C2 | 1.0° | 0.1° |
| C | C8 | C7 | H3 | 180.0° | 180.0° |
| C | C8 | C7 | C6 | 0.3° | 0.0° |
| C | C8 | C7 | S | 177.2° | 179.7° |
| C8 | C | C1 | H5 | 179.0° | 180.0° |
| C1 | C2 | C3 | C6 | 179.8° | 179.5° |
| C1 | C2 | C3 | N | 179.4° | 179.4° |
| C1 | C2 | C6 | C7 | 0.5° | 0.5° |
| C1 | C2 | C6 | C5 | 179.9° | 179.5° |
| C2 | C1 | C | H4 | 179.0° | 179.8° |
| C1 | C2 | C3 | H8 | 0.6° | 0.5° |
| C8 | C7 | C6 | C2 | 0.8° | 0.3° |
| C8 | C7 | C6 | S | 177.4° | 179.7° |
| C8 | C7 | S | O | 7.8° | 131.2° |
| C8 | C7 | C6 | C5 | 179.5° | 179.7° |
| C8 | C7 | S | N1 | 107.5° | 115.3° |
| C8 | C7 | S | O1 | 136.3° | 1.8° |
| C7 | C8 | C | H4 | 179.4° | 180.0° |
| C2 | C3 | N | H8 | 180.0° | 179.9° |
| C3 | C2 | C6 | C7 | 179.3° | 180.0° |
| C3 | C2 | C6 | C5 | 0.4° | 0.0° |
| C2 | C3 | N | C4 | 0.7° | 0.1° |
| C3 | C2 | C1 | H5 | 0.1° | 0.2° |
| C6 | C2 | C3 | N | 0.8° | 0.1° |
| C2 | C6 | C7 | C5 | 179.6° | 180.0° |
| C2 | C6 | C7 | S | 176.5° | 180.0° |
| C2 | C6 | C5 | C4 | 0.2° | 0.0° |
| C6 | C2 | C1 | H5 | 179.6° | 179.8° |
| C2 | C6 | C5 | H6 | 179.8° | 179.9° |
| C6 | C2 | C3 | H8 | 179.1° | 180.0° |
| C3 | N | C4 | C5 | 0.1° | 0.0° |
| C3 | N | C4 | H7 | 179.9° | 180.0° |
| C6 | C7 | S | O | 174.8° | 48.5° |
| C6 | C7 | S | N1 | 70.0° | 65.1° |
| C6 | C7 | S | O1 | 46.2° | 178.6° |
| C7 | C6 | C5 | C4 | 179.8° | 180.0° |
| C6 | C7 | C8 | H3 | 179.7° | 180.0° |
| C7 | C6 | C5 | H6 | 0.2° | 0.1° |
| C7 | S | O | N1 | 115.3° | 114.1° |
| C7 | S | O | O1 | 122.8° | 123.0° |
| S | C7 | C6 | C5 | 3.1° | 0.0° |
| C7 | S | N1 | O1 | 116.9° | 113.5° |
| C7 | S | N1 | H1 | 180.0° | 119.9° |
| C7 | S | N1 | H2 | 60.0° | 60.0° |
| S | C7 | C8 | H3 | 2.8° | 0.3° |
| O | S | N1 | O1 | 128.3° | 132.9° |
| O | S | N1 | H1 | 65.2° | 126.5° |
| O | S | N1 | H2 | 174.7° | 53.6° |
| C6 | C5 | C4 | N | 0.3° | 0.0° |
| C6 | C5 | C4 | H6 | 180.0° | 179.9° |
| C6 | C5 | C4 | H7 | 179.7° | 180.0° |
| S | N1 | H1 | H2 | 120.0° | 180.0° |
| O1 | S | N1 | H1 | 63.1° | 6.4° |
| O1 | S | N1 | H2 | 56.9° | 173.5° |
| N | C4 | C5 | H7 | 180.0° | 180.0° |
| N | C4 | C5 | H6 | 179.6° | 179.9° |
| C4 | N | C3 | H8 | 179.3° | 180.0° |
| H3 | C8 | C | H4 | 0.6° | 0.0° |
| H4 | C | C1 | H5 | 1.0° | 0.0° |
| H6 | C5 | C4 | H7 | 0.4° | 0.0° |
