P72
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C4 | sing | 1.36Å | 1.37Å | |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.40Å | 1.39Å | Aromatic |
| N1 | C | doub | 1.30Å | 1.34Å | |
| C1 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C1 | C | sing | 1.48Å | 1.47Å | |
| C | N | sing | 1.38Å | 1.26Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| N | H5 | sing | 0.97Å | 1.00Å | |
| N | H6 | sing | 0.97Å | 1.00Å | |
| O | H7 | sing | 0.97Å | 0.95Å | |
| C5 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C4 | C3 | 119.0° | 119.9° |
| O | C4 | C5 | 121.2° | 120.0° |
| C4 | O | H7 | 109.5° | 114.0° |
| C3 | C4 | C5 | 119.8° | 120.2° |
| C4 | C3 | C2 | 120.0° | 120.0° |
| C4 | C3 | H3 | 120.0° | 120.0° |
| C4 | C5 | C6 | 119.8° | 120.1° |
| C4 | C5 | H8 | 120.1° | 120.0° |
| C3 | C2 | C1 | 120.9° | 119.9° |
| C3 | C2 | H2 | 119.5° | 120.0° |
| C2 | C3 | H3 | 120.0° | 120.0° |
| C5 | C6 | C1 | 120.7° | 119.9° |
| C5 | C6 | H4 | 119.6° | 120.0° |
| C6 | C5 | H8 | 120.1° | 119.9° |
| C2 | C1 | C6 | 118.7° | 119.9° |
| C2 | C1 | C | 115.1° | 120.0° |
| C1 | C2 | H2 | 119.6° | 120.1° |
| N1 | C | C1 | 117.4° | 120.0° |
| N1 | C | N | 118.8° | 120.0° |
| C | N1 | H1 | 112.0° | 120.0° |
| C6 | C1 | C | 126.1° | 120.1° |
| C1 | C6 | H4 | 119.6° | 120.1° |
| C1 | C | N | 123.8° | 120.0° |
| C | N | H5 | 120.0° | 120.0° |
| C | N | H6 | 120.0° | 120.0° |
| H5 | N | H6 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C4 | C3 | C5 | 179.8° | 180.0° |
| O | C4 | C3 | C2 | 179.3° | 180.0° |
| O | C4 | C5 | C6 | 179.3° | 179.7° |
| O | C4 | C3 | H3 | 0.7° | 0.0° |
| O | C4 | C5 | H8 | 0.7° | 0.1° |
| C4 | C3 | C2 | H3 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.5° | 0.3° |
| C4 | C3 | C2 | C1 | 0.4° | 0.0° |
| C4 | C3 | C2 | H2 | 179.6° | 179.7° |
| C3 | C4 | O | H7 | 180.0° | 90.0° |
| C3 | C4 | C5 | H8 | 179.5° | 180.0° |
| C5 | C4 | C3 | C2 | 0.5° | 0.0° |
| C4 | C5 | C6 | H8 | 180.0° | 179.7° |
| C4 | C5 | C6 | C1 | 0.4° | 0.6° |
| C5 | C4 | C3 | H3 | 179.5° | 180.0° |
| C4 | C5 | C6 | H4 | 179.6° | 179.9° |
| C5 | C4 | O | H7 | 0.1° | 90.0° |
| C3 | C2 | C1 | H2 | 180.0° | 179.6° |
| C3 | C2 | C1 | C6 | 1.3° | 0.3° |
| C3 | C2 | C1 | C | 176.2° | 179.7° |
| C5 | C6 | C1 | C2 | 1.3° | 0.6° |
| C5 | C6 | C1 | H4 | 180.0° | 179.4° |
| C5 | C6 | C1 | C | 175.8° | 179.4° |
| C2 | C1 | C | N1 | 10.5° | 0.1° |
| C2 | C1 | C6 | C | 177.1° | 180.0° |
| C2 | C1 | C | N | 169.2° | 180.0° |
| C1 | C2 | C3 | H3 | 179.6° | 180.0° |
| C2 | C1 | C6 | H4 | 178.7° | 179.9° |
| N1 | C | C1 | C6 | 166.7° | 180.0° |
| N1 | C | C1 | N | 179.6° | 180.0° |
| N1 | C | N | H5 | 179.6° | 0.0° |
| N1 | C | N | H6 | 0.4° | 180.0° |
| C6 | C1 | C | N | 13.6° | 0.0° |
| C6 | C1 | C2 | H2 | 178.7° | 180.0° |
| C1 | C6 | C5 | H8 | 179.6° | 179.7° |
| C1 | C | N1 | H1 | 179.6° | 180.0° |
| C | C1 | C2 | H2 | 3.8° | 0.1° |
| C | C1 | C6 | H4 | 4.2° | 0.0° |
| C1 | C | N | H5 | 0.0° | 180.0° |
| C1 | C | N | H6 | 180.0° | 0.0° |
| N | C | N1 | H1 | 0.0° | 0.0° |
| C | N | H5 | H6 | 180.0° | 180.0° |
| H2 | C2 | C3 | H3 | 0.4° | 0.4° |
| H4 | C6 | C5 | H8 | 0.4° | 0.3° |
