XLP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.36Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.47Å | 1.51Å | |
| C7 | O1 | sing | 1.35Å | 1.28Å | |
| C7 | O2 | doub | 1.21Å | 1.22Å | |
| C4 | S1 | sing | 1.76Å | 1.76Å | Aromatic |
| S1 | C8 | sing | 1.71Å | 1.73Å | Aromatic |
| C8 | N1 | doub | 1.28Å | 1.30Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C3 | N1 | sing | 1.34Å | 1.41Å | Aromatic |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| O1 | H4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 118.4° | 120.7° |
| C2 | C1 | C6 | 121.7° | 120.6° |
| C2 | C1 | H1 | 119.1° | 119.7° |
| C1 | C2 | H2 | 120.8° | 119.6° |
| C2 | C3 | C4 | 120.3° | 118.8° |
| C2 | C3 | N1 | 125.3° | 129.5° |
| C3 | C2 | H2 | 120.8° | 119.7° |
| C3 | C4 | C5 | 120.3° | 120.4° |
| C3 | C4 | S1 | 109.2° | 108.0° |
| C4 | C3 | N1 | 114.3° | 111.7° |
| C4 | C5 | C6 | 119.9° | 119.9° |
| C5 | C4 | S1 | 130.4° | 131.6° |
| C4 | C5 | H3 | 120.0° | 120.0° |
| C5 | C6 | C7 | 120.9° | 120.1° |
| C5 | C6 | C1 | 119.0° | 119.8° |
| C6 | C5 | H3 | 120.1° | 120.1° |
| C6 | C7 | O1 | 115.6° | 120.0° |
| C6 | C7 | O2 | 121.1° | 120.0° |
| C7 | C6 | C1 | 120.0° | 120.1° |
| O1 | C7 | O2 | 123.3° | 120.0° |
| C7 | O1 | H4 | 109.5° | 117.0° |
| C4 | S1 | C8 | 88.9° | 90.8° |
| S1 | C8 | N1 | 116.7° | 111.5° |
| S1 | C8 | H5 | 121.7° | 124.2° |
| C8 | N1 | C3 | 110.3° | 118.0° |
| N1 | C8 | H5 | 121.6° | 124.3° |
| C6 | C1 | H1 | 119.1° | 119.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 1.3° | 0.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.0° |
| C2 | C1 | C6 | C7 | 177.5° | 180.0° |
| C2 | C1 | C6 | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | N1 | 174.3° | 180.0° |
| C2 | C3 | C4 | N1 | 176.1° | 180.0° |
| C2 | C3 | C4 | C5 | 2.9° | 0.0° |
| C2 | C3 | C4 | S1 | 178.5° | 180.0° |
| C2 | C3 | N1 | C8 | 177.5° | 179.9° |
| C3 | C2 | C1 | C6 | 2.7° | 0.0° |
| C3 | C2 | C1 | H1 | 177.3° | 179.9° |
| C3 | C4 | C5 | S1 | 178.2° | 179.9° |
| C3 | C4 | C5 | C6 | 5.8° | 0.1° |
| C3 | C4 | S1 | C8 | 1.6° | 0.0° |
| C4 | C3 | N1 | C8 | 6.6° | 0.1° |
| C3 | C4 | C5 | H3 | 174.3° | 180.0° |
| C4 | C3 | C2 | H2 | 178.7° | 179.9° |
| C4 | C5 | C6 | H3 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 173.2° | 180.0° |
| C5 | C4 | S1 | C8 | 176.8° | 180.0° |
| C4 | C5 | C6 | C1 | 4.3° | 0.1° |
| C5 | C4 | C3 | N1 | 179.0° | 180.0° |
| C5 | C6 | C7 | C1 | 177.5° | 180.0° |
| C5 | C6 | C7 | O1 | 15.4° | 180.0° |
| C5 | C6 | C7 | O2 | 161.5° | 0.0° |
| C6 | C5 | C4 | S1 | 176.0° | 180.0° |
| C5 | C6 | C1 | H1 | 179.9° | 179.9° |
| C6 | C7 | O1 | O2 | 176.8° | 180.0° |
| C7 | C6 | C5 | H3 | 6.8° | 0.0° |
| C7 | C6 | C1 | H1 | 2.5° | 0.1° |
| C6 | C7 | O1 | H4 | 176.8° | 179.9° |
| O1 | C7 | C6 | C1 | 167.1° | 0.0° |
| O2 | C7 | C6 | C1 | 16.0° | 180.0° |
| O2 | C7 | O1 | H4 | 0.0° | 0.1° |
| C4 | S1 | C8 | N1 | 5.8° | 0.1° |
| S1 | C4 | C3 | N1 | 2.5° | 0.0° |
| S1 | C4 | C5 | H3 | 3.9° | 0.1° |
| C4 | S1 | C8 | H5 | 174.2° | 179.9° |
| S1 | C8 | N1 | H5 | 180.0° | 179.9° |
| S1 | C8 | N1 | C3 | 8.1° | 0.1° |
| C1 | C6 | C5 | H3 | 175.7° | 180.0° |
| C6 | C1 | C2 | H2 | 177.3° | 179.9° |
| C3 | N1 | C8 | H5 | 171.9° | 179.9° |
| N1 | C3 | C2 | H2 | 5.6° | 0.1° |
| H1 | C1 | C2 | H2 | 2.7° | 0.0° |
