NPO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.41Å | 1.36Å | Aromatic |
| C1 | C6 | sing | 1.41Å | 1.40Å | Aromatic |
| C1 | N1 | sing | 1.34Å | 1.46Å | |
| C2 | C3 | sing | 1.36Å | 1.38Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | OH | sing | 1.36Å | 1.37Å | |
| C5 | C6 | doub | 1.36Å | 1.38Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| OH | HO | sing | 0.97Å | 0.95Å | |
| N1 | O2 | sing | 1.22Å | 1.24Å | |
| N1 | O3 | doub | 1.22Å | 1.23Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.7° | 119.7° |
| C2 | C1 | N1 | 119.6° | 120.1° |
| C1 | C2 | C3 | 118.8° | 119.8° |
| C1 | C2 | H2 | 120.1° | 120.1° |
| C6 | C1 | N1 | 119.6° | 120.2° |
| C1 | C6 | C5 | 120.6° | 119.8° |
| C1 | C6 | H6 | 120.4° | 120.1° |
| C1 | N1 | O2 | 121.6° | 120.0° |
| C1 | N1 | O3 | 118.1° | 120.0° |
| C3 | C2 | H2 | 121.1° | 120.1° |
| C2 | C3 | C4 | 120.9° | 120.2° |
| C2 | C3 | H3 | 119.3° | 119.9° |
| C4 | C3 | H3 | 119.9° | 119.9° |
| C3 | C4 | C5 | 120.8° | 120.3° |
| C3 | C4 | OH | 118.9° | 119.8° |
| C5 | C4 | OH | 120.3° | 119.9° |
| C4 | C5 | C6 | 118.2° | 120.2° |
| C4 | C5 | H5 | 120.9° | 119.9° |
| C4 | OH | HO | 118.9° | 106.8° |
| C6 | C5 | H5 | 120.9° | 119.9° |
| C5 | C6 | H6 | 119.0° | 120.1° |
| O2 | N1 | O3 | 120.2° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | N1 | 177.5° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | H3 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.4° | 0.3° |
| C2 | C1 | C6 | H6 | 179.6° | 180.0° |
| C2 | C1 | N1 | O2 | 4.1° | 180.0° |
| C2 | C1 | N1 | O3 | 176.5° | 0.1° |
| C6 | C1 | C2 | C3 | 0.4° | 0.0° |
| C6 | C1 | C2 | H2 | 179.5° | 180.0° |
| C1 | C6 | C5 | C4 | 0.1° | 0.5° |
| C1 | C6 | C5 | H6 | 180.0° | 179.8° |
| C1 | C6 | C5 | H5 | 180.0° | 180.0° |
| C6 | C1 | N1 | O2 | 173.4° | 0.0° |
| C6 | C1 | N1 | O3 | 6.0° | 180.0° |
| N1 | C1 | C2 | C3 | 177.1° | 180.0° |
| N1 | C1 | C2 | H2 | 3.0° | 0.1° |
| N1 | C1 | C6 | C5 | 177.1° | 179.7° |
| N1 | C1 | C6 | H6 | 2.9° | 0.0° |
| C1 | N1 | O2 | O3 | 179.3° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.3° | 0.2° |
| C2 | C3 | C4 | OH | 179.2° | 179.9° |
| H2 | C2 | C3 | C4 | 179.9° | 180.0° |
| H2 | C2 | C3 | H3 | 0.1° | 0.1° |
| C3 | C4 | C5 | OH | 179.5° | 179.7° |
| C3 | C4 | C5 | C6 | 0.3° | 0.5° |
| C3 | C4 | C5 | H5 | 179.7° | 180.0° |
| C3 | C4 | OH | HO | 179.9° | 90.0° |
| H3 | C3 | C4 | C5 | 179.7° | 179.7° |
| H3 | C3 | C4 | OH | 0.8° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.4° |
| C4 | C5 | C6 | H6 | 179.9° | 179.7° |
| C5 | C4 | OH | HO | 0.6° | 90.2° |
| OH | C4 | C5 | C6 | 179.2° | 179.8° |
| OH | C4 | C5 | H5 | 0.8° | 0.3° |
| H5 | C5 | C6 | H6 | 0.1° | 0.3° |
