O72
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | doub | 1.37Å | 1.36Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.41Å | Aromatic |
| C6 | N2 | doub | 1.31Å | 1.32Å | Aromatic |
| N2 | C7 | sing | 1.33Å | 1.37Å | Aromatic |
| C3 | C7 | doub | 1.42Å | 1.41Å | Aromatic |
| C3 | C2 | sing | 1.41Å | 1.42Å | Aromatic |
| C7 | C | sing | 1.41Å | 1.43Å | Aromatic |
| C2 | C1 | doub | 1.36Å | 1.36Å | Aromatic |
| C | N | sing | 1.39Å | 1.34Å | |
| C | N1 | doub | 1.32Å | 1.36Å | Aromatic |
| C1 | N1 | sing | 1.33Å | 1.34Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| N | H6 | sing | 0.97Å | 1.00Å | |
| N | H7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C5 | C6 | 118.8° | 119.9° |
| C5 | C4 | C3 | 120.1° | 117.9° |
| C4 | C5 | H4 | 120.6° | 120.0° |
| C5 | C4 | H5 | 119.9° | 121.0° |
| C5 | C6 | N2 | 124.4° | 121.9° |
| C5 | C6 | H3 | 117.8° | 119.1° |
| C6 | C5 | H4 | 120.6° | 120.1° |
| C4 | C3 | C7 | 116.7° | 119.2° |
| C4 | C3 | C2 | 124.4° | 122.2° |
| C3 | C4 | H5 | 119.9° | 121.1° |
| C6 | N2 | C7 | 117.5° | 121.2° |
| N2 | C6 | H3 | 117.8° | 119.0° |
| N2 | C7 | C3 | 122.4° | 119.9° |
| N2 | C7 | C | 121.0° | 121.9° |
| C7 | C3 | C2 | 118.8° | 118.5° |
| C3 | C7 | C | 116.6° | 118.2° |
| C3 | C2 | C1 | 119.6° | 118.8° |
| C3 | C2 | H2 | 120.2° | 120.6° |
| C7 | C | N | 119.6° | 120.1° |
| C7 | C | N1 | 123.0° | 119.8° |
| C2 | C1 | N1 | 123.9° | 121.9° |
| C2 | C1 | H1 | 118.0° | 119.1° |
| C1 | C2 | H2 | 120.2° | 120.5° |
| N | C | N1 | 117.4° | 120.1° |
| C | N | H6 | 109.5° | 120.0° |
| C | N | H7 | 109.5° | 120.0° |
| C | N1 | C1 | 118.2° | 122.7° |
| N1 | C1 | H1 | 118.1° | 119.0° |
| H6 | N | H7 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C5 | C6 | H4 | 180.0° | 180.0° |
| C5 | C4 | C3 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | N2 | 0.0° | 0.0° |
| C5 | C4 | C3 | C7 | 0.1° | 0.0° |
| C5 | C4 | C3 | C2 | 178.5° | 180.0° |
| C4 | C5 | C6 | H3 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.4° | 0.0° |
| C5 | C6 | N2 | H3 | 180.0° | 180.0° |
| C5 | C6 | N2 | C7 | 0.7° | 0.0° |
| C6 | C5 | C4 | H5 | 179.6° | 179.9° |
| C4 | C3 | C7 | N2 | 0.7° | 0.0° |
| C4 | C3 | C7 | C2 | 178.7° | 180.0° |
| C4 | C3 | C7 | C | 178.2° | 180.0° |
| C4 | C3 | C2 | C1 | 178.2° | 180.0° |
| C4 | C3 | C2 | H2 | 1.8° | 0.0° |
| C3 | C4 | C5 | H4 | 179.6° | 180.0° |
| C6 | N2 | C7 | C3 | 1.1° | 0.0° |
| C6 | N2 | C7 | C | 177.8° | 180.0° |
| N2 | C6 | C5 | H4 | 180.0° | 180.0° |
| N2 | C7 | C3 | C | 178.9° | 180.0° |
| N2 | C7 | C3 | C2 | 179.4° | 180.0° |
| N2 | C7 | C | N | 0.3° | 0.0° |
| N2 | C7 | C | N1 | 179.3° | 180.0° |
| C7 | N2 | C6 | H3 | 179.3° | 180.0° |
| C7 | C3 | C2 | C1 | 0.4° | 0.0° |
| C3 | C7 | C | N | 179.2° | 180.0° |
| C3 | C7 | C | N1 | 0.4° | 0.0° |
| C7 | C3 | C2 | H2 | 179.6° | 180.0° |
| C7 | C3 | C4 | H5 | 179.9° | 179.9° |
| C2 | C3 | C7 | C | 0.5° | 0.0° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | N1 | 0.2° | 0.0° |
| C3 | C2 | C1 | H1 | 179.8° | 180.0° |
| C2 | C3 | C4 | H5 | 1.5° | 0.1° |
| C7 | C | N | N1 | 179.7° | 180.0° |
| C7 | C | N1 | C1 | 0.2° | 0.0° |
| C7 | C | N | H6 | 179.6° | 0.1° |
| C7 | C | N | H7 | 59.7° | 180.0° |
| C2 | C1 | N1 | C | 0.1° | 0.0° |
| C2 | C1 | N1 | H1 | 180.0° | 180.0° |
| N | C | N1 | C1 | 179.4° | 180.0° |
| C | N | H6 | H7 | 120.0° | 179.9° |
| C | N1 | C1 | H1 | 179.9° | 180.0° |
| N1 | C | N | H6 | 0.0° | 179.9° |
| N1 | C | N | H7 | 120.0° | 0.0° |
| N1 | C1 | C2 | H2 | 179.8° | 180.0° |
| H1 | C1 | C2 | H2 | 0.2° | 0.0° |
| H3 | C6 | C5 | H4 | 0.0° | 0.0° |
| H4 | C5 | C4 | H5 | 0.4° | 0.1° |
