OGE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR | C7 | sing | 1.89Å | 1.90Å | |
| C5 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| O1 | C2 | doub | 1.22Å | 1.23Å | |
| C3 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| C3 | N1 | sing | 1.39Å | 1.40Å | |
| C2 | N1 | sing | 1.35Å | 1.37Å | |
| C2 | N | sing | 1.35Å | 1.35Å | |
| C1 | N | sing | 1.46Å | 1.46Å | |
| C1 | C | sing | 1.53Å | 1.51Å | |
| C | O | sing | 1.43Å | 1.42Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| O | H7 | sing | 0.97Å | 0.95Å | |
| N | H8 | sing | 0.97Å | 1.00Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR | C7 | C5 | 119.8° | 120.4° |
| BR | C7 | C6 | 120.2° | 120.3° |
| C7 | C5 | C4 | 118.6° | 118.5° |
| C5 | C7 | C6 | 119.9° | 119.3° |
| C7 | C5 | H4 | 120.7° | 120.7° |
| C5 | C4 | C3 | 118.2° | 119.2° |
| C5 | C4 | H3 | 120.9° | 120.4° |
| C4 | C5 | H4 | 120.7° | 120.8° |
| C7 | C6 | N2 | 122.5° | 120.8° |
| C7 | C6 | H5 | 118.7° | 119.6° |
| C4 | C3 | N2 | 122.7° | 120.6° |
| C4 | C3 | N1 | 124.4° | 119.7° |
| C3 | C4 | H3 | 120.9° | 120.4° |
| C6 | N2 | C3 | 118.0° | 121.7° |
| N2 | C6 | H5 | 118.8° | 119.6° |
| O1 | C2 | N1 | 123.2° | 120.0° |
| O1 | C2 | N | 122.8° | 120.0° |
| N2 | C3 | N1 | 112.9° | 119.7° |
| C3 | N1 | C2 | 130.9° | 120.0° |
| C3 | N1 | H6 | 114.6° | 120.0° |
| N1 | C2 | N | 113.9° | 120.0° |
| C2 | N1 | H6 | 114.5° | 120.0° |
| C2 | N | C1 | 122.3° | 120.1° |
| C2 | N | H8 | 118.8° | 120.0° |
| N | C1 | C | 112.1° | 109.5° |
| N | C1 | H1 | 108.8° | 109.5° |
| N | C1 | H2 | 108.8° | 109.4° |
| C1 | N | H8 | 118.9° | 120.0° |
| C1 | C | O | 113.2° | 109.4° |
| C | C1 | H1 | 108.8° | 109.5° |
| C | C1 | H2 | 108.8° | 109.5° |
| C1 | C | H9 | 108.5° | 109.4° |
| C1 | C | H10 | 108.5° | 109.5° |
| C | O | H7 | 109.5° | 114.0° |
| O | C | H9 | 108.6° | 109.5° |
| O | C | H10 | 108.6° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H9 | C | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR | C7 | C5 | C6 | 177.7° | 179.9° |
| BR | C7 | C5 | C4 | 177.1° | 180.0° |
| BR | C7 | C6 | N2 | 177.0° | 179.9° |
| BR | C7 | C5 | H4 | 2.9° | 0.1° |
| BR | C7 | C6 | H5 | 3.0° | 0.0° |
| C7 | C5 | C4 | H4 | 180.0° | 180.0° |
| C7 | C5 | C4 | C3 | 0.2° | 0.0° |
| C5 | C7 | C6 | N2 | 0.7° | 0.0° |
| C7 | C5 | C4 | H3 | 179.8° | 180.0° |
| C5 | C7 | C6 | H5 | 179.3° | 180.0° |
| C4 | C5 | C7 | C6 | 0.6° | 0.0° |
| C5 | C4 | C3 | H3 | 180.0° | 180.0° |
| C5 | C4 | C3 | N2 | 0.2° | 0.0° |
| C5 | C4 | C3 | N1 | 179.2° | 179.8° |
| C7 | C6 | N2 | H5 | 180.0° | 180.0° |
| C7 | C6 | N2 | C3 | 0.3° | 0.0° |
| C6 | C7 | C5 | H4 | 179.4° | 180.0° |
| C4 | C3 | N2 | C6 | 0.1° | 0.0° |
| C4 | C3 | N2 | N1 | 179.2° | 179.8° |
| C4 | C3 | N1 | C2 | 18.8° | 174.9° |
| C3 | C4 | C5 | H4 | 179.8° | 180.0° |
| C4 | C3 | N1 | H6 | 161.2° | 5.1° |
| C6 | N2 | C3 | N1 | 179.3° | 179.8° |
| O1 | C2 | N1 | C3 | 0.9° | 5.0° |
| O1 | C2 | N1 | N | 179.6° | 180.0° |
| O1 | C2 | N | C1 | 12.3° | 0.0° |
| O1 | C2 | N1 | H6 | 179.2° | 174.9° |
| O1 | C2 | N | H8 | 167.7° | 180.0° |
| N2 | C3 | N1 | C2 | 160.3° | 5.3° |
| N2 | C3 | C4 | H3 | 179.8° | 180.0° |
| C3 | N2 | C6 | H5 | 179.6° | 180.0° |
| N2 | C3 | N1 | H6 | 19.7° | 174.6° |
| C3 | N1 | C2 | H6 | 180.0° | 180.0° |
| C3 | N1 | C2 | N | 178.7° | 174.9° |
| N1 | C3 | C4 | H3 | 0.7° | 0.3° |
| N1 | C2 | N | C1 | 167.2° | 180.0° |
| N1 | C2 | N | H8 | 12.8° | 0.0° |
| C2 | N | C1 | H8 | 180.0° | 180.0° |
| C2 | N | C1 | C | 134.5° | 180.0° |
| C2 | N | C1 | H1 | 14.1° | 60.0° |
| C2 | N | C1 | H2 | 105.2° | 59.9° |
| N | C2 | N1 | H6 | 1.3° | 5.1° |
| N | C1 | C | H1 | 120.4° | 120.0° |
| N | C1 | C | H2 | 120.4° | 120.0° |
| N | C1 | C | O | 63.8° | 65.0° |
| N | C1 | H1 | H2 | 118.8° | 119.9° |
| N | C1 | C | H9 | 56.7° | 175.0° |
| N | C1 | C | H10 | 175.6° | 55.0° |
| C1 | C | O | H9 | 120.5° | 120.0° |
| C1 | C | O | H10 | 120.5° | 120.0° |
| C | C1 | H1 | H2 | 118.8° | 120.0° |
| C1 | C | O | H7 | 180.0° | 180.0° |
| C | C1 | N | H8 | 45.5° | 0.0° |
| C1 | C | H9 | H10 | 118.3° | 120.0° |
| O | C | C1 | H1 | 175.8° | 55.0° |
| O | C | C1 | H2 | 56.5° | 175.0° |
| O | C | H9 | H10 | 118.3° | 120.0° |
| H1 | C1 | N | H8 | 165.9° | 120.1° |
| H1 | C1 | C | H9 | 63.6° | 65.0° |
| H1 | C1 | C | H10 | 55.2° | 175.0° |
| H2 | C1 | N | H8 | 74.9° | 120.0° |
| H2 | C1 | C | H9 | 177.1° | 55.0° |
| H2 | C1 | C | H10 | 64.0° | 65.0° |
| H3 | C4 | C5 | H4 | 0.2° | 0.0° |
| H7 | O | C | H9 | 59.5° | 60.0° |
| H7 | O | C | H10 | 59.5° | 60.0° |
