OBZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C3 | sing | 1.43Å | 1.46Å | |
| C3 | C4 | sing | 1.51Å | 1.46Å | |
| C4 | C9 | doub | 1.38Å | 1.42Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.41Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.42Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.42Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| O2 | N1 | sing | 1.46Å | 1.36Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| N1 | HN1 | sing | 1.01Å | 1.00Å | |
| N1 | HN1A | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C3 | C4 | 108.1° | 109.5° |
| C3 | O2 | N1 | 120.0° | 114.0° |
| O2 | C3 | H3 | 109.9° | 109.5° |
| O2 | C3 | H3A | 110.2° | 109.4° |
| C3 | C4 | C9 | 119.3° | 120.0° |
| C3 | C4 | C5 | 119.6° | 120.0° |
| C4 | C3 | H3 | 109.9° | 109.5° |
| C4 | C3 | H3A | 110.2° | 109.5° |
| C9 | C4 | C5 | 120.8° | 120.0° |
| C4 | C9 | C8 | 120.0° | 120.0° |
| C4 | C9 | H9 | 120.0° | 120.0° |
| C4 | C5 | C6 | 119.5° | 120.0° |
| C4 | C5 | H5 | 120.2° | 120.0° |
| C9 | C8 | C7 | 118.6° | 120.0° |
| C8 | C9 | H9 | 120.0° | 120.0° |
| C9 | C8 | H8 | 120.7° | 120.0° |
| C8 | C7 | C6 | 121.5° | 120.0° |
| C7 | C8 | H8 | 120.7° | 120.0° |
| C8 | C7 | H7 | 119.3° | 120.0° |
| C7 | C6 | C5 | 119.5° | 120.0° |
| C6 | C7 | H7 | 119.2° | 120.0° |
| C7 | C6 | H6 | 120.2° | 120.0° |
| C5 | C6 | H6 | 120.2° | 120.0° |
| C6 | C5 | H5 | 120.2° | 120.0° |
| O2 | N1 | HN1 | 109.5° | 111.0° |
| O2 | N1 | HN1A | 109.5° | 111.0° |
| H3 | C3 | H3A | 108.4° | 109.5° |
| HN1 | N1 | HN1A | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C3 | C4 | H3 | 120.0° | 120.0° |
| O2 | C3 | C4 | H3A | 120.5° | 120.0° |
| O2 | C3 | C4 | C9 | 83.6° | 90.0° |
| O2 | C3 | C4 | C5 | 90.6° | 90.2° |
| O2 | C3 | H3 | H3A | 120.5° | 120.0° |
| C3 | O2 | N1 | HN1 | 40.2° | 56.0° |
| C3 | O2 | N1 | HN1A | 160.1° | 180.0° |
| C3 | C4 | C9 | C5 | 174.1° | 179.8° |
| C3 | C4 | C9 | C8 | 173.5° | 180.0° |
| C3 | C4 | C5 | C6 | 173.5° | 179.8° |
| C4 | C3 | O2 | N1 | 180.0° | 180.0° |
| C4 | C3 | H3 | H3A | 120.6° | 120.0° |
| C3 | C4 | C9 | H9 | 6.5° | 0.1° |
| C3 | C4 | C5 | H5 | 6.5° | 0.1° |
| C4 | C9 | C8 | H9 | 180.0° | 179.9° |
| C4 | C9 | C8 | C7 | 0.1° | 0.1° |
| C9 | C4 | C5 | C6 | 0.6° | 0.4° |
| C9 | C4 | C3 | H3 | 156.5° | 30.1° |
| C9 | C4 | C3 | H3A | 37.0° | 150.1° |
| C4 | C9 | C8 | H8 | 179.9° | 180.0° |
| C9 | C4 | C5 | H5 | 179.4° | 179.7° |
| C5 | C4 | C9 | C8 | 0.6° | 0.2° |
| C4 | C5 | C6 | C7 | 0.1° | 0.3° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C5 | C4 | C3 | H3 | 29.4° | 149.7° |
| C5 | C4 | C3 | H3A | 148.9° | 29.7° |
| C5 | C4 | C9 | H9 | 179.3° | 179.7° |
| C4 | C5 | C6 | H6 | 179.9° | 179.7° |
| C9 | C8 | C7 | H8 | 180.0° | 179.9° |
| C9 | C8 | C7 | C6 | 0.4° | 0.1° |
| C9 | C8 | C7 | H7 | 179.6° | 179.9° |
| C8 | C7 | C6 | H7 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 0.4° | 0.1° |
| C7 | C8 | C9 | H9 | 179.9° | 180.0° |
| C8 | C7 | C6 | H6 | 179.5° | 180.0° |
| C7 | C6 | C5 | H6 | 180.0° | 179.9° |
| C6 | C7 | C8 | H8 | 179.5° | 180.0° |
| C7 | C6 | C5 | H5 | 179.9° | 179.8° |
| C5 | C6 | C7 | H7 | 179.6° | 179.9° |
| N1 | O2 | C3 | H3 | 60.0° | 59.9° |
| N1 | O2 | C3 | H3A | 59.5° | 60.0° |
| O2 | N1 | HN1 | HN1A | 120.0° | 124.0° |
| H9 | C9 | C8 | H8 | 0.1° | 0.1° |
| H8 | C8 | C7 | H7 | 0.5° | 0.0° |
| H7 | C7 | C6 | H6 | 0.5° | 0.0° |
| H6 | C6 | C5 | H5 | 0.1° | 0.2° |
