JLG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C11 | doub | 1.34Å | 1.36Å | Aromatic |
| C12 | S13 | sing | 1.76Å | 1.68Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| S13 | C09 | sing | 1.76Å | 1.79Å | Aromatic |
| C10 | C09 | doub | 1.35Å | 1.35Å | Aromatic |
| C09 | C07 | sing | 1.47Å | 1.43Å | |
| C07 | N08 | doub | 1.30Å | 1.27Å | Aromatic |
| C07 | S06 | sing | 1.76Å | 1.76Å | Aromatic |
| N08 | C04 | sing | 1.33Å | 1.44Å | Aromatic |
| S06 | C05 | sing | 1.71Å | 1.71Å | Aromatic |
| C04 | C05 | doub | 1.35Å | 1.31Å | Aromatic |
| C04 | C02 | sing | 1.47Å | 1.56Å | |
| O01 | C02 | doub | 1.22Å | 1.19Å | |
| C02 | O03 | sing | 1.35Å | 1.22Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| O03 | H1 | sing | 0.97Å | 0.95Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C12 | S13 | 110.3° | 109.8° |
| C12 | C11 | C10 | 114.0° | 115.1° |
| C12 | C11 | H111 | 123.0° | 122.4° |
| C11 | C12 | H121 | 124.9° | 125.2° |
| C12 | S13 | C09 | 93.5° | 91.0° |
| S13 | C12 | H121 | 124.8° | 125.1° |
| C11 | C10 | C09 | 116.1° | 114.7° |
| C11 | C10 | H101 | 122.0° | 122.7° |
| C10 | C11 | H111 | 123.0° | 122.5° |
| S13 | C09 | C10 | 106.2° | 109.4° |
| S13 | C09 | C07 | 129.2° | 125.3° |
| C10 | C09 | C07 | 124.6° | 125.3° |
| C09 | C10 | H101 | 122.0° | 122.7° |
| C09 | C07 | N08 | 124.7° | 125.3° |
| C09 | C07 | S06 | 127.9° | 125.3° |
| N08 | C07 | S06 | 107.3° | 109.4° |
| C07 | N08 | C04 | 116.2° | 115.7° |
| C07 | S06 | C05 | 94.2° | 90.6° |
| N08 | C04 | C05 | 114.0° | 115.2° |
| N08 | C04 | C02 | 120.0° | 122.4° |
| S06 | C05 | C04 | 108.3° | 109.1° |
| S06 | C05 | H051 | 125.9° | 125.5° |
| C05 | C04 | C02 | 125.9° | 122.4° |
| C04 | C05 | H051 | 125.9° | 125.4° |
| C04 | C02 | O01 | 117.0° | 120.0° |
| C04 | C02 | O03 | 114.7° | 120.0° |
| O01 | C02 | O03 | 128.3° | 120.0° |
| C02 | O03 | H1 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C12 | S13 | H121 | 180.0° | 179.7° |
| C12 | C11 | C10 | H111 | 180.0° | 179.9° |
| C11 | C12 | S13 | C09 | 1.5° | 0.4° |
| C12 | C11 | C10 | C09 | 0.0° | 0.0° |
| C12 | C11 | C10 | H101 | 180.0° | 179.7° |
| S13 | C12 | C11 | C10 | 1.2° | 0.3° |
| C12 | S13 | C09 | C10 | 1.5° | 0.4° |
| C12 | S13 | C09 | C07 | 179.4° | 179.7° |
| S13 | C12 | C11 | H111 | 178.8° | 179.8° |
| C11 | C10 | C09 | S13 | 1.1° | 0.3° |
| C11 | C10 | C09 | H101 | 180.0° | 179.7° |
| C11 | C10 | C09 | C07 | 179.1° | 179.8° |
| C10 | C11 | C12 | H121 | 178.8° | 180.0° |
| S13 | C09 | C10 | C07 | 178.0° | 179.9° |
| S13 | C09 | C07 | N08 | 172.2° | 0.1° |
| S13 | C09 | C07 | S06 | 12.7° | 179.4° |
| S13 | C09 | C10 | H101 | 178.9° | 180.0° |
| C09 | S13 | C12 | H121 | 178.5° | 179.9° |
| C10 | C09 | C07 | N08 | 10.2° | 180.0° |
| C10 | C09 | C07 | S06 | 164.9° | 0.5° |
| C09 | C10 | C11 | H111 | 180.0° | 179.9° |
| C09 | C07 | N08 | S06 | 175.9° | 179.6° |
| C09 | C07 | N08 | C04 | 178.4° | 179.9° |
| C09 | C07 | S06 | C05 | 178.4° | 179.8° |
| C07 | C09 | C10 | H101 | 0.9° | 0.1° |
| N08 | C07 | S06 | C05 | 2.6° | 0.2° |
| C07 | N08 | C04 | C05 | 1.0° | 0.5° |
| C07 | N08 | C04 | C02 | 179.1° | 179.8° |
| S06 | C07 | N08 | C04 | 2.5° | 0.5° |
| C07 | S06 | C05 | C04 | 2.1° | 0.0° |
| C07 | S06 | C05 | H051 | 177.9° | 180.0° |
| N08 | C04 | C05 | S06 | 1.1° | 0.3° |
| N08 | C04 | C05 | C02 | 177.9° | 179.7° |
| N08 | C04 | C02 | O01 | 98.3° | 179.7° |
| N08 | C04 | C02 | O03 | 82.0° | 0.3° |
| N08 | C04 | C05 | H051 | 178.9° | 179.8° |
| S06 | C05 | C04 | H051 | 180.0° | 180.0° |
| S06 | C05 | C04 | C02 | 176.9° | 180.0° |
| C05 | C04 | C02 | O01 | 83.8° | 0.0° |
| C05 | C04 | C02 | O03 | 95.8° | 180.0° |
| C04 | C02 | O01 | O03 | 179.6° | 180.0° |
| C04 | C02 | O03 | H1 | 179.6° | 180.0° |
| C02 | C04 | C05 | H051 | 3.1° | 0.1° |
| O01 | C02 | O03 | H1 | 0.0° | 0.0° |
| H101 | C10 | C11 | H111 | 0.0° | 0.2° |
| H111 | C11 | C12 | H121 | 1.2° | 0.1° |
