CGD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | doub | 1.39Å | 1.07Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.20Å | Aromatic |
| C3 | C2 | sing | 1.37Å | 1.19Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.47Å | Aromatic |
| C2 | C1 | doub | 1.41Å | 1.47Å | Aromatic |
| C6 | C1 | sing | 1.40Å | 1.66Å | Aromatic |
| C6 | S | sing | 1.76Å | 1.58Å | Aromatic |
| C1 | N | sing | 1.35Å | 1.55Å | Aromatic |
| S | C | sing | 1.76Å | 1.65Å | Aromatic |
| N | C | doub | 1.29Å | 1.51Å | Aromatic |
| C | O | sing | 1.35Å | 1.38Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| O | H | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C4 | C5 | 127.8° | 120.0° |
| C4 | C3 | C2 | 125.9° | 120.5° |
| C3 | C4 | H3 | 116.1° | 120.0° |
| C4 | C3 | H2 | 117.0° | 119.7° |
| C4 | C5 | C6 | 127.8° | 120.2° |
| C5 | C4 | H3 | 116.1° | 120.0° |
| C4 | C5 | H4 | 116.1° | 119.9° |
| C3 | C2 | C1 | 125.7° | 120.5° |
| C2 | C3 | H2 | 117.1° | 119.7° |
| C3 | C2 | H1 | 117.1° | 119.7° |
| C5 | C6 | C1 | 104.0° | 120.4° |
| C5 | C6 | S | 145.5° | 131.2° |
| C6 | C5 | H4 | 116.1° | 119.9° |
| C2 | C1 | C6 | 108.8° | 118.4° |
| C2 | C1 | N | 141.8° | 128.8° |
| C1 | C2 | H1 | 117.1° | 119.8° |
| C1 | C6 | S | 110.5° | 108.4° |
| C6 | C1 | N | 109.3° | 112.8° |
| C6 | S | C | 97.9° | 90.4° |
| C1 | N | C | 103.0° | 117.9° |
| S | C | N | 119.3° | 110.4° |
| S | C | O | 124.3° | 124.8° |
| N | C | O | 116.4° | 124.8° |
| C | O | H | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C4 | C5 | H3 | 180.0° | 179.8° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 1.0° | 0.0° |
| C4 | C3 | C2 | C1 | 1.3° | 0.0° |
| C3 | C4 | C5 | H4 | 179.0° | 180.0° |
| C4 | C3 | C2 | H1 | 178.7° | 180.0° |
| C5 | C4 | C3 | C2 | 0.4° | 0.0° |
| C4 | C5 | C6 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.0° | 0.0° |
| C4 | C5 | C6 | S | 179.9° | 180.0° |
| C5 | C4 | C3 | H2 | 179.6° | 180.0° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C3 | C2 | C1 | C6 | 1.9° | 0.0° |
| C3 | C2 | C1 | N | 179.5° | 180.0° |
| C2 | C3 | C4 | H3 | 179.6° | 179.8° |
| C5 | C6 | C1 | C2 | 1.1° | 0.0° |
| C5 | C6 | C1 | S | 180.0° | 180.0° |
| C5 | C6 | C1 | N | 179.6° | 180.0° |
| C5 | C6 | S | C | 179.6° | 180.0° |
| C6 | C5 | C4 | H3 | 179.0° | 179.8° |
| C2 | C1 | C6 | N | 178.4° | 180.0° |
| C2 | C1 | C6 | S | 178.8° | 180.0° |
| C2 | C1 | N | C | 178.7° | 180.0° |
| C1 | C2 | C3 | H2 | 178.7° | 180.0° |
| C1 | C6 | S | C | 0.5° | 0.0° |
| C6 | C1 | N | C | 1.2° | 0.0° |
| C1 | C6 | C5 | H4 | 180.0° | 180.0° |
| C6 | C1 | C2 | H1 | 178.1° | 180.0° |
| S | C6 | C1 | N | 0.4° | 0.0° |
| C6 | S | C | N | 1.4° | 0.0° |
| C6 | S | C | O | 179.1° | 180.0° |
| S | C6 | C5 | H4 | 0.1° | 0.0° |
| C1 | N | C | S | 1.7° | 0.0° |
| C1 | N | C | O | 178.8° | 180.0° |
| N | C1 | C2 | H1 | 0.5° | 0.0° |
| S | C | N | O | 179.5° | 180.0° |
| S | C | O | H | 0.0° | 180.0° |
| N | C | O | H | 179.5° | 0.0° |
| H3 | C4 | C5 | H4 | 1.0° | 0.2° |
| H3 | C4 | C3 | H2 | 0.4° | 0.2° |
| H2 | C3 | C2 | H1 | 1.3° | 0.0° |
