BFW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C8 | doub | 1.22Å | 1.28Å | |
| C1 | O | sing | 1.34Å | 1.37Å | Aromatic |
| C1 | C | doub | 1.35Å | 1.38Å | Aromatic |
| N1 | C8 | sing | 1.33Å | 1.39Å | |
| N1 | C7 | doub | 1.32Å | 1.36Å | |
| C8 | N2 | sing | 1.35Å | 1.33Å | |
| O | C2 | sing | 1.34Å | 1.37Å | Aromatic |
| C | C3 | sing | 1.41Å | 1.37Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.38Å | |
| N2 | C5 | sing | 1.37Å | 1.35Å | |
| C2 | C3 | doub | 1.35Å | 1.38Å | Aromatic |
| C2 | C4 | sing | 1.51Å | 1.51Å | |
| C6 | C5 | doub | 1.39Å | 1.40Å | |
| C5 | N | sing | 1.37Å | 1.33Å | |
| N | C4 | sing | 1.47Å | 1.43Å | |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.08Å | 1.08Å | |
| N | H8 | sing | 0.97Å | 1.00Å | |
| C | H9 | sing | 1.08Å | 1.08Å | |
| N2 | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C8 | N1 | 125.9° | 119.4° |
| O1 | C8 | N2 | 116.7° | 119.4° |
| O | C1 | C | 108.6° | 108.4° |
| C1 | O | C2 | 107.3° | 109.5° |
| O | C1 | H7 | 125.7° | 125.8° |
| C1 | C | C3 | 108.0° | 106.9° |
| C | C1 | H7 | 125.7° | 125.8° |
| C1 | C | H9 | 126.0° | 126.5° |
| C8 | N1 | C7 | 123.5° | 121.2° |
| N1 | C8 | N2 | 117.4° | 121.2° |
| N1 | C7 | C6 | 118.8° | 119.9° |
| N1 | C7 | H1 | 120.6° | 120.1° |
| C8 | N2 | C5 | 121.2° | 119.9° |
| C8 | N2 | H10 | 119.4° | 120.1° |
| O | C2 | C3 | 108.8° | 108.4° |
| O | C2 | C4 | 125.9° | 125.8° |
| C | C3 | C2 | 107.3° | 106.9° |
| C | C3 | H6 | 126.3° | 126.6° |
| C3 | C | H9 | 126.0° | 126.6° |
| C7 | C6 | C5 | 116.6° | 118.9° |
| C6 | C7 | H1 | 120.6° | 120.0° |
| C7 | C6 | H2 | 121.7° | 120.6° |
| N2 | C5 | C6 | 122.5° | 118.8° |
| N2 | C5 | N | 112.5° | 120.6° |
| C5 | N2 | H10 | 119.4° | 120.0° |
| C3 | C2 | C4 | 125.2° | 125.8° |
| C2 | C3 | H6 | 126.4° | 126.5° |
| C2 | C4 | N | 96.4° | 109.5° |
| C2 | C4 | H4 | 112.6° | 109.5° |
| C2 | C4 | H5 | 112.6° | 109.5° |
| C6 | C5 | N | 124.4° | 120.6° |
| C5 | C6 | H2 | 121.7° | 120.5° |
| C5 | N | C4 | 121.1° | 120.0° |
| C5 | N | H8 | 106.5° | 120.1° |
| N | C4 | H4 | 112.6° | 109.5° |
| N | C4 | H5 | 112.6° | 109.5° |
| C4 | N | H8 | 106.5° | 119.9° |
| H4 | C4 | H5 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C8 | N1 | N2 | 179.3° | 179.8° |
| O1 | C8 | N1 | C7 | 179.1° | 179.7° |
| O1 | C8 | N2 | C5 | 179.1° | 180.0° |
| O1 | C8 | N2 | H10 | 0.9° | 0.1° |
| O | C1 | C | H7 | 180.0° | 179.8° |
| O | C1 | C | C3 | 0.3° | 0.4° |
| C1 | O | C2 | C3 | 1.7° | 0.0° |
| C1 | O | C2 | C4 | 177.3° | 180.0° |
| O | C1 | C | H9 | 179.7° | 180.0° |
| C | C1 | O | C2 | 1.2° | 0.2° |
| C1 | C | C3 | H9 | 180.0° | 179.6° |
| C1 | C | C3 | C2 | 0.8° | 0.4° |
| C1 | C | C3 | H6 | 179.3° | 179.9° |
| C8 | N1 | C7 | C6 | 0.2° | 0.5° |
| N1 | C8 | N2 | C5 | 1.5° | 0.2° |
| C8 | N1 | C7 | H1 | 179.8° | 179.8° |
| N1 | C8 | N2 | H10 | 178.5° | 179.7° |
| C7 | N1 | C8 | N2 | 0.1° | 0.1° |
| N1 | C7 | C6 | H1 | 180.0° | 179.3° |
| N1 | C7 | C6 | C5 | 1.3° | 0.7° |
| N1 | C7 | C6 | H2 | 178.8° | 179.3° |
| C8 | N2 | C5 | H10 | 180.0° | 179.8° |
| C8 | N2 | C5 | C6 | 3.2° | 0.1° |
| C8 | N2 | C5 | N | 174.1° | 180.0° |
| O | C2 | C3 | C | 1.5° | 0.2° |
| O | C2 | C3 | C4 | 175.7° | 180.0° |
| O | C2 | C4 | N | 98.0° | 90.0° |
| O | C2 | C4 | H4 | 19.8° | 30.0° |
| O | C2 | C4 | H5 | 144.2° | 150.0° |
| O | C2 | C3 | H6 | 178.5° | 179.9° |
| C2 | O | C1 | H7 | 178.8° | 180.0° |
| C | C3 | C2 | H6 | 180.0° | 179.7° |
| C | C3 | C2 | C4 | 177.2° | 179.8° |
| C3 | C | C1 | H7 | 179.8° | 179.9° |
| C7 | C6 | C5 | N2 | 3.0° | 0.5° |
| C7 | C6 | C5 | H2 | 180.0° | 180.0° |
| C7 | C6 | C5 | N | 172.8° | 179.5° |
| N2 | C5 | C6 | N | 169.9° | 180.0° |
| N2 | C5 | N | C4 | 129.3° | 0.1° |
| N2 | C5 | C6 | H2 | 177.1° | 179.5° |
| N2 | C5 | N | H8 | 7.6° | 180.0° |
| C3 | C2 | C4 | N | 76.9° | 90.0° |
| C3 | C2 | C4 | H4 | 165.3° | 150.0° |
| C3 | C2 | C4 | H5 | 40.9° | 30.0° |
| C2 | C3 | C | H9 | 179.3° | 180.0° |
| C2 | C4 | N | C5 | 96.3° | 180.0° |
| C2 | C4 | N | H4 | 117.8° | 120.0° |
| C2 | C4 | N | H5 | 117.8° | 120.0° |
| C2 | C4 | H4 | H5 | 126.1° | 120.0° |
| C4 | C2 | C3 | H6 | 2.9° | 0.1° |
| C2 | C4 | N | H8 | 25.3° | 0.1° |
| C6 | C5 | N | C4 | 41.5° | 180.0° |
| C5 | C6 | C7 | H1 | 178.7° | 180.0° |
| C6 | C5 | N | H8 | 163.1° | 0.1° |
| C6 | C5 | N2 | H10 | 176.8° | 179.9° |
| C5 | N | C4 | H8 | 121.6° | 179.9° |
| N | C5 | C6 | H2 | 7.2° | 0.5° |
| C5 | N | C4 | H4 | 21.5° | 60.0° |
| C5 | N | C4 | H5 | 145.9° | 60.0° |
| N | C5 | N2 | H10 | 5.9° | 0.1° |
| N | C4 | H4 | H5 | 126.1° | 120.0° |
| H1 | C7 | C6 | H2 | 1.2° | 0.1° |
| H4 | C4 | N | H8 | 143.1° | 120.1° |
| H5 | C4 | N | H8 | 92.5° | 119.9° |
| H6 | C3 | C | H9 | 0.7° | 0.3° |
| H7 | C1 | C | H9 | 0.3° | 0.3° |
