BBW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C4 | doub | 1.31Å | 1.31Å | Aromatic |
| N3 | C5 | sing | 1.34Å | 1.37Å | Aromatic |
| C4 | N2 | sing | 1.32Å | 1.33Å | Aromatic |
| C6 | C5 | doub | 1.40Å | 1.41Å | Aromatic |
| C6 | C7 | sing | 1.36Å | 1.37Å | Aromatic |
| C8 | C7 | sing | 1.51Å | 1.51Å | |
| C5 | C2 | sing | 1.42Å | 1.42Å | Aromatic |
| C7 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| N2 | C1 | doub | 1.33Å | 1.36Å | Aromatic |
| C2 | C1 | sing | 1.42Å | 1.45Å | Aromatic |
| C2 | C3 | doub | 1.40Å | 1.41Å | Aromatic |
| C1 | N1 | sing | 1.38Å | 1.34Å | |
| C9 | C3 | sing | 1.36Å | 1.36Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | N3 | C5 | 115.6° | 120.5° |
| N3 | C4 | N2 | 128.7° | 123.0° |
| N3 | C4 | H4 | 115.7° | 118.5° |
| N3 | C5 | C6 | 117.9° | 122.0° |
| N3 | C5 | C2 | 123.0° | 118.7° |
| C4 | N2 | C1 | 116.7° | 121.6° |
| N2 | C4 | H4 | 115.6° | 118.6° |
| C5 | C6 | C7 | 121.9° | 119.6° |
| C6 | C5 | C2 | 119.1° | 119.3° |
| C5 | C6 | H5 | 119.1° | 120.3° |
| C6 | C7 | C8 | 121.1° | 119.5° |
| C6 | C7 | C9 | 118.3° | 121.0° |
| C7 | C6 | H5 | 119.0° | 120.2° |
| C8 | C7 | C9 | 120.6° | 119.5° |
| C7 | C8 | H6 | 109.5° | 109.5° |
| C7 | C8 | H7 | 109.4° | 109.5° |
| C7 | C8 | H8 | 109.5° | 109.5° |
| C5 | C2 | C1 | 114.8° | 118.1° |
| C5 | C2 | C3 | 117.8° | 119.7° |
| C7 | C9 | C3 | 121.9° | 120.9° |
| C7 | C9 | H9 | 119.0° | 119.5° |
| N2 | C1 | C2 | 121.2° | 118.1° |
| N2 | C1 | N1 | 117.7° | 121.0° |
| C1 | C2 | C3 | 127.5° | 122.1° |
| C2 | C1 | N1 | 121.1° | 120.9° |
| C2 | C3 | C9 | 121.0° | 119.5° |
| C2 | C3 | H3 | 119.5° | 120.3° |
| C1 | N1 | H1 | 109.5° | 120.0° |
| C1 | N1 | H2 | 109.5° | 119.9° |
| C9 | C3 | H3 | 119.5° | 120.3° |
| C3 | C9 | H9 | 119.0° | 119.6° |
| H1 | N1 | H2 | 109.5° | 120.0° |
| H6 | C8 | H7 | 109.5° | 109.5° |
| H6 | C8 | H8 | 109.5° | 109.5° |
| H7 | C8 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C4 | N2 | H4 | 180.0° | 180.0° |
| C4 | N3 | C5 | C6 | 179.9° | 180.0° |
| C4 | N3 | C5 | C2 | 0.1° | 0.2° |
| N3 | C4 | N2 | C1 | 0.2° | 0.0° |
| C5 | N3 | C4 | N2 | 0.2° | 0.2° |
| N3 | C5 | C6 | C2 | 180.0° | 179.8° |
| N3 | C5 | C6 | C7 | 179.7° | 180.0° |
| N3 | C5 | C2 | C1 | 0.4° | 0.0° |
| N3 | C5 | C2 | C3 | 179.7° | 180.0° |
| C5 | N3 | C4 | H4 | 179.8° | 179.8° |
| N3 | C5 | C6 | H5 | 0.2° | 0.1° |
| C4 | N2 | C1 | C2 | 0.1° | 0.2° |
| C4 | N2 | C1 | N1 | 179.4° | 180.0° |
| C5 | C6 | C7 | H5 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 179.8° | 180.0° |
| C5 | C6 | C7 | C9 | 0.1° | 0.0° |
| C6 | C5 | C2 | C1 | 179.6° | 179.8° |
| C6 | C5 | C2 | C3 | 0.3° | 0.3° |
| C6 | C7 | C8 | C9 | 179.9° | 180.0° |
| C7 | C6 | C5 | C2 | 0.3° | 0.3° |
| C6 | C7 | C9 | C3 | 0.1° | 0.3° |
| C6 | C7 | C8 | H6 | 90.0° | 90.0° |
| C6 | C7 | C8 | H7 | 150.0° | 150.0° |
| C6 | C7 | C8 | H8 | 30.1° | 30.0° |
| C6 | C7 | C9 | H9 | 179.9° | 180.0° |
| C8 | C7 | C9 | C3 | 180.0° | 179.7° |
| C8 | C7 | C6 | H5 | 0.1° | 0.1° |
| C7 | C8 | H6 | H7 | 120.0° | 120.0° |
| C7 | C8 | H6 | H8 | 120.0° | 120.0° |
| C7 | C8 | H7 | H8 | 120.0° | 120.0° |
| C8 | C7 | C9 | H9 | 0.0° | 0.0° |
| C5 | C2 | C1 | N2 | 0.4° | 0.2° |
| C5 | C2 | C1 | C3 | 179.9° | 180.0° |
| C5 | C2 | C1 | N1 | 179.1° | 180.0° |
| C5 | C2 | C3 | C9 | 0.1° | 0.0° |
| C5 | C2 | C3 | H3 | 179.9° | 180.0° |
| C2 | C5 | C6 | H5 | 179.8° | 179.8° |
| C7 | C9 | C3 | C2 | 0.1° | 0.3° |
| C7 | C9 | C3 | H9 | 180.0° | 179.7° |
| C7 | C9 | C3 | H3 | 179.9° | 179.7° |
| C9 | C7 | C6 | H5 | 180.0° | 179.9° |
| C9 | C7 | C8 | H6 | 89.9° | 90.0° |
| C9 | C7 | C8 | H7 | 30.1° | 30.0° |
| C9 | C7 | C8 | H8 | 150.0° | 150.0° |
| N2 | C1 | C2 | N1 | 179.5° | 179.8° |
| N2 | C1 | C2 | C3 | 179.7° | 179.8° |
| N2 | C1 | N1 | H1 | 0.0° | 179.8° |
| N2 | C1 | N1 | H2 | 120.0° | 0.5° |
| C1 | N2 | C4 | H4 | 179.8° | 180.0° |
| C1 | C2 | C3 | C9 | 179.8° | 179.9° |
| C2 | C1 | N1 | H1 | 179.6° | 0.0° |
| C2 | C1 | N1 | H2 | 59.5° | 179.7° |
| C1 | C2 | C3 | H3 | 0.2° | 0.1° |
| C3 | C2 | C1 | N1 | 0.7° | 0.0° |
| C2 | C3 | C9 | H3 | 180.0° | 180.0° |
| C2 | C3 | C9 | H9 | 179.9° | 180.0° |
| C1 | N1 | H1 | H2 | 120.0° | 179.7° |
| H3 | C3 | C9 | H9 | 0.1° | 0.0° |
| H6 | C8 | H7 | H8 | 120.0° | 120.0° |
