BSW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | N03 | sing | 1.37Å | 1.40Å | Aromatic |
| C02 | C01 | doub | 1.34Å | 1.41Å | Aromatic |
| N03 | C04 | sing | 1.37Å | 1.38Å | Aromatic |
| C01 | C05 | sing | 1.46Å | 1.47Å | Aromatic |
| C04 | C05 | doub | 1.41Å | 1.42Å | Aromatic |
| C04 | N09 | sing | 1.33Å | 1.36Å | Aromatic |
| C05 | C06 | sing | 1.41Å | 1.43Å | Aromatic |
| N09 | C08 | doub | 1.32Å | 1.34Å | Aromatic |
| C06 | C10 | sing | 1.48Å | 1.46Å | |
| C06 | C07 | doub | 1.39Å | 1.41Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.42Å | Aromatic |
| C10 | C15 | sing | 1.40Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.42Å | Aromatic |
| F16 | C15 | sing | 1.35Å | 1.41Å | |
| C15 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | N13 | doub | 1.32Å | 1.37Å | Aromatic |
| C14 | N13 | sing | 1.32Å | 1.36Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.42Å | Aromatic |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| C02 | H2 | sing | 1.08Å | 1.08Å | |
| C07 | H3 | sing | 1.08Å | 1.08Å | |
| C08 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| N03 | H8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N03 | C02 | C01 | 108.6° | 109.8° |
| C02 | N03 | C04 | 109.3° | 110.0° |
| N03 | C02 | H2 | 125.7° | 125.1° |
| C02 | N03 | H8 | 125.4° | 125.0° |
| C02 | C01 | C05 | 106.6° | 106.9° |
| C02 | C01 | H1 | 126.7° | 126.5° |
| C01 | C02 | H2 | 125.7° | 125.1° |
| N03 | C04 | C05 | 109.0° | 107.0° |
| N03 | C04 | N09 | 129.1° | 133.1° |
| C04 | N03 | H8 | 125.4° | 125.0° |
| C01 | C05 | C04 | 106.5° | 106.3° |
| C01 | C05 | C06 | 134.9° | 134.4° |
| C05 | C01 | H1 | 126.7° | 126.6° |
| C05 | C04 | N09 | 121.9° | 119.9° |
| C04 | C05 | C06 | 118.6° | 119.3° |
| C04 | N09 | C08 | 119.5° | 122.0° |
| C05 | C06 | C10 | 122.4° | 121.1° |
| C05 | C06 | C07 | 118.7° | 117.8° |
| N09 | C08 | C07 | 123.1° | 121.7° |
| N09 | C08 | H4 | 118.5° | 119.1° |
| C10 | C06 | C07 | 118.8° | 121.1° |
| C06 | C10 | C11 | 121.6° | 120.9° |
| C06 | C10 | C15 | 121.7° | 120.9° |
| C06 | C07 | C08 | 118.2° | 119.3° |
| C06 | C07 | H3 | 120.9° | 120.4° |
| C11 | C10 | C15 | 116.6° | 118.2° |
| C10 | C11 | C12 | 119.7° | 119.0° |
| C10 | C11 | H5 | 120.2° | 120.5° |
| C10 | C15 | F16 | 119.3° | 120.6° |
| C10 | C15 | C14 | 122.9° | 118.9° |
| C11 | C12 | N13 | 120.4° | 120.9° |
| C12 | C11 | H5 | 120.2° | 120.5° |
| C11 | C12 | H6 | 119.8° | 119.5° |
| F16 | C15 | C14 | 117.7° | 120.5° |
| C15 | C14 | N13 | 118.7° | 120.9° |
| C15 | C14 | H7 | 120.7° | 119.6° |
| C12 | N13 | C14 | 121.6° | 122.1° |
| N13 | C12 | H6 | 119.8° | 119.6° |
| N13 | C14 | H7 | 120.6° | 119.5° |
| C08 | C07 | H3 | 120.9° | 120.3° |
| C07 | C08 | H4 | 118.5° | 119.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N03 | C02 | C01 | H2 | 180.0° | 180.0° |
| C02 | N03 | C04 | H8 | 180.0° | 179.7° |
| N03 | C02 | C01 | C05 | 1.1° | 0.1° |
| C02 | N03 | C04 | C05 | 1.6° | 0.5° |
| C02 | N03 | C04 | N09 | 179.8° | 179.9° |
| N03 | C02 | C01 | H1 | 178.9° | 179.7° |
| C01 | C02 | N03 | C04 | 1.7° | 0.2° |
| C02 | C01 | C05 | H1 | 180.0° | 179.7° |
| C02 | C01 | C05 | C04 | 0.2° | 0.3° |
| C02 | C01 | C05 | C06 | 179.5° | 179.8° |
| C01 | C02 | N03 | H8 | 178.3° | 180.0° |
| N03 | C04 | C05 | C01 | 0.9° | 0.5° |
| N03 | C04 | C05 | N09 | 178.7° | 179.5° |
| N03 | C04 | C05 | C06 | 179.4° | 179.6° |
| N03 | C04 | N09 | C08 | 179.1° | 179.4° |
| C04 | N03 | C02 | H2 | 178.3° | 179.7° |
| C01 | C05 | C04 | C06 | 179.7° | 179.9° |
| C01 | C05 | C04 | N09 | 179.6° | 180.0° |
| C01 | C05 | C06 | C10 | 1.7° | 0.1° |
| C01 | C05 | C06 | C07 | 179.5° | 180.0° |
| C05 | C01 | C02 | H2 | 178.9° | 180.0° |
| C05 | C04 | N09 | C08 | 0.7° | 0.0° |
| C04 | C05 | C06 | C10 | 178.7° | 180.0° |
| C04 | C05 | C06 | C07 | 0.9° | 0.1° |
| C04 | C05 | C01 | H1 | 179.9° | 180.0° |
| C05 | C04 | N03 | H8 | 178.4° | 179.8° |
| N09 | C04 | C05 | C06 | 0.7° | 0.1° |
| C04 | N09 | C08 | C07 | 0.8° | 0.1° |
| C04 | N09 | C08 | H4 | 179.2° | 180.0° |
| N09 | C04 | N03 | H8 | 0.2° | 0.4° |
| C05 | C06 | C10 | C07 | 177.7° | 179.9° |
| C05 | C06 | C10 | C11 | 127.2° | 115.0° |
| C05 | C06 | C10 | C15 | 55.1° | 64.8° |
| C05 | C06 | C07 | C08 | 1.1° | 0.0° |
| C06 | C05 | C01 | H1 | 0.5° | 0.1° |
| C05 | C06 | C07 | H3 | 178.9° | 179.9° |
| N09 | C08 | C07 | C06 | 1.1° | 0.0° |
| N09 | C08 | C07 | H4 | 180.0° | 179.9° |
| N09 | C08 | C07 | H3 | 178.9° | 180.0° |
| C06 | C10 | C11 | C15 | 177.8° | 179.8° |
| C06 | C10 | C11 | C12 | 179.2° | 179.7° |
| C06 | C10 | C15 | F16 | 0.8° | 0.2° |
| C06 | C10 | C15 | C14 | 178.8° | 179.7° |
| C10 | C06 | C07 | C08 | 178.9° | 179.9° |
| C10 | C06 | C07 | H3 | 1.1° | 0.0° |
| C06 | C10 | C11 | H5 | 0.8° | 0.2° |
| C07 | C06 | C10 | C11 | 55.0° | 64.9° |
| C07 | C06 | C10 | C15 | 122.6° | 115.3° |
| C06 | C07 | C08 | H3 | 180.0° | 180.0° |
| C06 | C07 | C08 | H4 | 178.9° | 180.0° |
| C10 | C11 | C12 | H5 | 180.0° | 180.0° |
| C11 | C10 | C15 | F16 | 178.6° | 180.0° |
| C11 | C10 | C15 | C14 | 1.0° | 0.0° |
| C10 | C11 | C12 | N13 | 1.3° | 0.1° |
| C10 | C11 | C12 | H6 | 178.7° | 180.0° |
| C15 | C10 | C11 | C12 | 1.4° | 0.0° |
| C10 | C15 | F16 | C14 | 179.6° | 179.9° |
| C10 | C15 | C14 | N13 | 0.4° | 0.1° |
| C15 | C10 | C11 | H5 | 178.6° | 180.0° |
| C10 | C15 | C14 | H7 | 179.6° | 180.0° |
| C11 | C12 | N13 | H6 | 180.0° | 179.9° |
| C11 | C12 | N13 | C14 | 0.7° | 0.1° |
| F16 | C15 | C14 | N13 | 179.2° | 180.0° |
| F16 | C15 | C14 | H7 | 0.8° | 0.0° |
| C15 | C14 | N13 | C12 | 0.2° | 0.1° |
| C15 | C14 | N13 | H7 | 180.0° | 180.0° |
| N13 | C12 | C11 | H5 | 178.7° | 180.0° |
| C12 | N13 | C14 | H7 | 179.8° | 179.9° |
| C14 | N13 | C12 | H6 | 179.3° | 180.0° |
| H1 | C01 | C02 | H2 | 1.1° | 0.3° |
| H2 | C02 | N03 | H8 | 1.7° | 0.0° |
| H3 | C07 | C08 | H4 | 1.1° | 0.1° |
| H5 | C11 | C12 | H6 | 1.3° | 0.0° |
