TR2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C02 | doub | 1.40Å | 1.41Å | Aromatic |
| C10 | C06 | sing | 1.40Å | 1.44Å | Aromatic |
| C10 | S09 | sing | 1.76Å | 1.75Å | Aromatic |
| O01 | C02 | sing | 1.36Å | 1.39Å | |
| O01 | HO01 | sing | 0.97Å | 0.95Å | |
| C02 | C03 | sing | 1.39Å | 1.40Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.42Å | Aromatic |
| C03 | H03 | sing | 1.08Å | 1.08Å | |
| C04 | N05 | sing | 1.31Å | 1.35Å | Aromatic |
| C04 | H04 | sing | 1.08Å | 1.08Å | |
| N05 | C06 | doub | 1.35Å | 1.39Å | Aromatic |
| C06 | C07 | sing | 1.45Å | 1.46Å | Aromatic |
| C07 | C08 | doub | 1.32Å | 1.36Å | Aromatic |
| C07 | H07 | sing | 1.08Å | 1.08Å | |
| C08 | S09 | sing | 1.75Å | 1.74Å | Aromatic |
| C08 | H08 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C10 | C06 | 114.8° | 119.4° |
| C02 | C10 | S09 | 135.9° | 130.7° |
| C10 | C02 | O01 | 123.0° | 120.8° |
| C10 | C02 | C03 | 121.6° | 118.6° |
| C06 | C10 | S09 | 109.3° | 109.9° |
| C10 | C06 | N05 | 125.0° | 119.3° |
| C10 | C06 | C07 | 112.4° | 111.8° |
| C10 | S09 | C08 | 93.0° | 92.1° |
| C02 | O01 | HO01 | 109.5° | 114.0° |
| O01 | C02 | C03 | 115.2° | 120.7° |
| C02 | C03 | C04 | 118.4° | 119.1° |
| C02 | C03 | H03 | 120.8° | 120.4° |
| C04 | C03 | H03 | 120.8° | 120.5° |
| C03 | C04 | N05 | 123.4° | 121.4° |
| C03 | C04 | H04 | 118.3° | 119.3° |
| N05 | C04 | H04 | 118.3° | 119.3° |
| C04 | N05 | C06 | 116.7° | 122.3° |
| N05 | C06 | C07 | 122.6° | 129.0° |
| C06 | C07 | C08 | 112.5° | 114.9° |
| C06 | C07 | H07 | 123.8° | 122.6° |
| C08 | C07 | H07 | 123.7° | 122.5° |
| C07 | C08 | S09 | 112.9° | 111.4° |
| C07 | C08 | H08 | 123.5° | 124.3° |
| S09 | C08 | H08 | 123.6° | 124.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C10 | C06 | S09 | 179.7° | 179.8° |
| C10 | C02 | O01 | C03 | 175.8° | 179.9° |
| C10 | C02 | O01 | HO01 | 180.0° | 90.0° |
| C10 | C02 | C03 | C04 | 0.5° | 0.1° |
| C10 | C02 | C03 | H03 | 179.5° | 180.0° |
| C02 | C10 | C06 | N05 | 0.5° | 0.0° |
| C02 | C10 | C06 | C07 | 179.7° | 180.0° |
| C02 | C10 | S09 | C08 | 179.6° | 180.0° |
| C06 | C10 | C02 | O01 | 174.9° | 180.0° |
| C06 | C10 | C02 | C03 | 0.6° | 0.1° |
| C10 | C06 | N05 | C04 | 0.2° | 0.0° |
| C10 | C06 | N05 | C07 | 179.8° | 180.0° |
| C10 | C06 | C07 | C08 | 0.1° | 0.0° |
| C10 | C06 | C07 | H07 | 179.9° | 180.0° |
| C06 | C10 | S09 | C08 | 0.1° | 0.3° |
| S09 | C10 | C02 | O01 | 4.7° | 0.2° |
| S09 | C10 | C02 | C03 | 179.7° | 179.7° |
| S09 | C10 | C06 | N05 | 179.7° | 179.8° |
| S09 | C10 | C06 | C07 | 0.1° | 0.2° |
| C10 | S09 | C08 | C07 | 0.0° | 0.3° |
| C10 | S09 | C08 | H08 | 180.0° | 179.9° |
| O01 | C02 | C03 | C04 | 175.4° | 180.0° |
| O01 | C02 | C03 | H03 | 4.6° | 0.1° |
| HO01 | O01 | C02 | C03 | 4.2° | 89.9° |
| C02 | C03 | C04 | H03 | 180.0° | 179.9° |
| C02 | C03 | C04 | N05 | 0.1° | 0.0° |
| C02 | C03 | C04 | H04 | 179.9° | 180.0° |
| C03 | C04 | N05 | H04 | 180.0° | 180.0° |
| C03 | C04 | N05 | C06 | 0.0° | 0.0° |
| H03 | C03 | C04 | N05 | 179.9° | 179.9° |
| H03 | C03 | C04 | H04 | 0.1° | 0.1° |
| C04 | N05 | C06 | C07 | 180.0° | 180.0° |
| H04 | C04 | N05 | C06 | 180.0° | 180.0° |
| N05 | C06 | C07 | C08 | 179.7° | 180.0° |
| N05 | C06 | C07 | H07 | 0.3° | 0.0° |
| C06 | C07 | C08 | H07 | 180.0° | 179.9° |
| C06 | C07 | C08 | S09 | 0.1° | 0.2° |
| C06 | C07 | C08 | H08 | 179.9° | 180.0° |
| C07 | C08 | S09 | H08 | 180.0° | 179.8° |
| H07 | C07 | C08 | S09 | 180.0° | 179.8° |
| H07 | C07 | C08 | H08 | 0.1° | 0.0° |
