OHB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.35Å | 1.43Å | |
| C | O | doub | 1.22Å | 1.25Å | |
| C | C1 | sing | 1.48Å | 1.51Å | |
| O1 | C6 | sing | 1.36Å | 1.38Å | |
| C1 | C6 | doub | 1.40Å | 1.42Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.37Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| N | H1 | sing | 0.97Å | 1.00Å | |
| N | H2 | sing | 0.97Å | 1.00Å | |
| O1 | H3 | sing | 0.97Å | 0.95Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H7 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | O | 120.4° | 120.0° |
| N | C | C1 | 116.1° | 120.0° |
| C | N | H1 | 120.0° | 120.0° |
| C | N | H2 | 120.0° | 120.0° |
| O | C | C1 | 123.5° | 119.9° |
| C | C1 | C6 | 123.6° | 120.2° |
| C | C1 | C2 | 115.8° | 120.1° |
| O1 | C6 | C1 | 123.1° | 120.1° |
| O1 | C6 | C5 | 117.0° | 120.2° |
| C6 | O1 | H3 | 109.5° | 114.0° |
| C6 | C1 | C2 | 120.5° | 119.7° |
| C1 | C6 | C5 | 119.9° | 119.7° |
| C1 | C2 | C3 | 118.9° | 119.9° |
| C1 | C2 | H7 | 120.6° | 120.1° |
| C6 | C5 | C4 | 118.3° | 120.1° |
| C6 | C5 | H4 | 120.8° | 120.0° |
| C2 | C3 | C4 | 120.8° | 120.3° |
| C2 | C3 | H6 | 119.6° | 119.9° |
| C3 | C2 | H7 | 120.5° | 120.0° |
| C5 | C4 | C3 | 121.4° | 120.4° |
| C4 | C5 | H4 | 120.8° | 120.0° |
| C5 | C4 | H5 | 119.3° | 119.8° |
| C3 | C4 | H5 | 119.3° | 119.8° |
| C4 | C3 | H6 | 119.6° | 119.8° |
| H1 | N | H2 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | O | C1 | 178.1° | 179.7° |
| N | C | C1 | C6 | 20.0° | 179.7° |
| N | C | C1 | C2 | 159.4° | 0.6° |
| C | N | H1 | H2 | 180.0° | 180.0° |
| O | C | C1 | C6 | 158.3° | 0.0° |
| O | C | C1 | C2 | 22.4° | 179.7° |
| O | C | N | H1 | 0.0° | 0.0° |
| O | C | N | H2 | 180.0° | 180.0° |
| C | C1 | C6 | O1 | 0.3° | 0.0° |
| C | C1 | C6 | C2 | 179.3° | 179.7° |
| C | C1 | C6 | C5 | 179.6° | 180.0° |
| C | C1 | C2 | C3 | 178.0° | 179.8° |
| C1 | C | N | H1 | 178.3° | 179.7° |
| C1 | C | N | H2 | 1.7° | 0.3° |
| C | C1 | C2 | H7 | 2.0° | 0.0° |
| O1 | C6 | C1 | C5 | 180.0° | 180.0° |
| O1 | C6 | C1 | C2 | 179.0° | 179.7° |
| O1 | C6 | C5 | C4 | 180.0° | 180.0° |
| O1 | C6 | C5 | H4 | 0.0° | 0.0° |
| C6 | C1 | C2 | C3 | 2.6° | 0.5° |
| C1 | C6 | C5 | C4 | 0.0° | 0.1° |
| C1 | C6 | O1 | H3 | 180.0° | 90.1° |
| C1 | C6 | C5 | H4 | 180.0° | 180.0° |
| C6 | C1 | C2 | H7 | 177.4° | 179.7° |
| C2 | C1 | C6 | C5 | 1.0° | 0.3° |
| C1 | C2 | C3 | H7 | 180.0° | 179.8° |
| C1 | C2 | C3 | C4 | 3.2° | 0.5° |
| C1 | C2 | C3 | H6 | 176.8° | 179.8° |
| C6 | C5 | C4 | H4 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.6° | 0.1° |
| C5 | C6 | O1 | H3 | 0.0° | 90.0° |
| C6 | C5 | C4 | H5 | 179.4° | 180.0° |
| C2 | C3 | C4 | C5 | 2.2° | 0.3° |
| C2 | C3 | C4 | H6 | 180.0° | 179.7° |
| C2 | C3 | C4 | H5 | 177.8° | 179.8° |
| C5 | C4 | C3 | H5 | 180.0° | 179.9° |
| C5 | C4 | C3 | H6 | 177.8° | 180.0° |
| C3 | C4 | C5 | H4 | 179.4° | 180.0° |
| C4 | C3 | C2 | H7 | 176.8° | 179.7° |
| H4 | C5 | C4 | H5 | 0.6° | 0.0° |
| H5 | C4 | C3 | H6 | 2.2° | 0.0° |
| H6 | C3 | C2 | H7 | 3.2° | 0.0° |
