BS8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F12 | C11 | sing | 1.35Å | 1.36Å | |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | N09 | sing | 1.32Å | 1.32Å | Aromatic |
| C11 | C06 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C05 | sing | 1.40Å | 1.40Å | Aromatic |
| C14 | N15 | sing | 1.32Å | 1.33Å | Aromatic |
| N09 | C08 | doub | 1.32Å | 1.32Å | Aromatic |
| C06 | C05 | sing | 1.48Å | 1.39Å | |
| C06 | C07 | doub | 1.40Å | 1.38Å | Aromatic |
| C05 | C04 | doub | 1.40Å | 1.43Å | Aromatic |
| N15 | C16 | doub | 1.33Å | 1.36Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
| C04 | C16 | sing | 1.41Å | 1.37Å | Aromatic |
| C04 | N03 | sing | 1.38Å | 1.37Å | Aromatic |
| C16 | N17 | sing | 1.36Å | 1.36Å | Aromatic |
| N03 | C02 | sing | 1.36Å | 1.33Å | Aromatic |
| N17 | C02 | doub | 1.31Å | 1.32Å | Aromatic |
| C02 | N01 | sing | 1.38Å | 1.45Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C07 | H3 | sing | 1.08Å | 1.08Å | |
| C08 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H5 | sing | 1.08Å | 1.08Å | |
| N01 | H6 | sing | 0.97Å | 1.00Å | |
| N01 | H7 | sing | 0.97Å | 1.00Å | |
| N03 | H8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F12 | C11 | C10 | 120.2° | 120.5° |
| F12 | C11 | C06 | 121.3° | 120.5° |
| C11 | C10 | N09 | 121.7° | 120.8° |
| C10 | C11 | C06 | 118.4° | 119.0° |
| C11 | C10 | H1 | 119.2° | 119.6° |
| C10 | N09 | C08 | 120.9° | 122.0° |
| N09 | C10 | H1 | 119.1° | 119.6° |
| C11 | C06 | C05 | 121.8° | 120.9° |
| C11 | C06 | C07 | 118.7° | 118.2° |
| C14 | C13 | C05 | 120.6° | 119.3° |
| C13 | C14 | N15 | 119.5° | 121.5° |
| C14 | C13 | H2 | 119.7° | 120.3° |
| C13 | C14 | H5 | 120.3° | 119.3° |
| C13 | C05 | C06 | 121.0° | 121.0° |
| C13 | C05 | C04 | 116.9° | 118.0° |
| C05 | C13 | H2 | 119.7° | 120.4° |
| C14 | N15 | C16 | 123.3° | 121.8° |
| N15 | C14 | H5 | 120.3° | 119.2° |
| N09 | C08 | C07 | 121.0° | 120.9° |
| N09 | C08 | H4 | 119.5° | 119.5° |
| C05 | C06 | C07 | 119.5° | 120.9° |
| C06 | C05 | C04 | 122.0° | 121.0° |
| C06 | C07 | C08 | 119.2° | 119.0° |
| C06 | C07 | H3 | 120.4° | 120.5° |
| C05 | C04 | C16 | 120.6° | 119.4° |
| C05 | C04 | N03 | 133.8° | 134.3° |
| N15 | C16 | C04 | 119.1° | 120.0° |
| N15 | C16 | N17 | 132.7° | 133.1° |
| C08 | C07 | H3 | 120.4° | 120.5° |
| C07 | C08 | H4 | 119.5° | 119.5° |
| C16 | C04 | N03 | 105.6° | 106.4° |
| C04 | C16 | N17 | 108.2° | 106.9° |
| C04 | N03 | C02 | 108.9° | 107.2° |
| C04 | N03 | H8 | 125.6° | 126.5° |
| C16 | N17 | C02 | 107.6° | 109.7° |
| N03 | C02 | N17 | 109.7° | 109.8° |
| N03 | C02 | N01 | 125.3° | 125.1° |
| C02 | N03 | H8 | 125.6° | 126.4° |
| N17 | C02 | N01 | 125.0° | 125.0° |
| C02 | N01 | H6 | 109.5° | 120.0° |
| C02 | N01 | H7 | 109.4° | 120.1° |
| H6 | N01 | H7 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F12 | C11 | C10 | C06 | 179.8° | 180.0° |
| F12 | C11 | C10 | N09 | 179.9° | 180.0° |
| F12 | C11 | C06 | C05 | 0.1° | 0.1° |
| F12 | C11 | C06 | C07 | 179.8° | 180.0° |
| F12 | C11 | C10 | H1 | 0.1° | 0.3° |
| C11 | C10 | N09 | H1 | 180.0° | 179.8° |
| C11 | C10 | N09 | C08 | 0.0° | 0.0° |
| C10 | C11 | C06 | C05 | 179.8° | 179.9° |
| C10 | C11 | C06 | C07 | 0.0° | 0.0° |
| N09 | C10 | C11 | C06 | 0.0° | 0.0° |
| C10 | N09 | C08 | C07 | 0.2° | 0.0° |
| C10 | N09 | C08 | H4 | 179.8° | 180.0° |
| C11 | C06 | C05 | C13 | 57.6° | 115.0° |
| C11 | C06 | C05 | C07 | 179.7° | 179.9° |
| C11 | C06 | C05 | C04 | 123.4° | 64.9° |
| C11 | C06 | C07 | C08 | 0.2° | 0.0° |
| C06 | C11 | C10 | H1 | 180.0° | 179.8° |
| C11 | C06 | C07 | H3 | 179.8° | 179.9° |
| C14 | C13 | C05 | H2 | 180.0° | 179.7° |
| C13 | C14 | N15 | H5 | 180.0° | 180.0° |
| C14 | C13 | C05 | C06 | 179.6° | 180.0° |
| C14 | C13 | C05 | C04 | 0.5° | 0.0° |
| C13 | C14 | N15 | C16 | 0.1° | 0.0° |
| C05 | C13 | C14 | N15 | 0.2° | 0.0° |
| C13 | C05 | C06 | C04 | 179.1° | 180.0° |
| C13 | C05 | C06 | C07 | 122.2° | 65.0° |
| C13 | C05 | C04 | C16 | 0.5° | 0.0° |
| C13 | C05 | C04 | N03 | 179.9° | 180.0° |
| C05 | C13 | C14 | H5 | 179.8° | 180.0° |
| C14 | N15 | C16 | C04 | 0.1° | 0.1° |
| C14 | N15 | C16 | N17 | 179.9° | 180.0° |
| N15 | C14 | C13 | H2 | 179.8° | 179.7° |
| N09 | C08 | C07 | C06 | 0.3° | 0.0° |
| N09 | C08 | C07 | H4 | 180.0° | 180.0° |
| C08 | N09 | C10 | H1 | 180.0° | 179.7° |
| N09 | C08 | C07 | H3 | 179.7° | 180.0° |
| C05 | C06 | C07 | C08 | 179.9° | 179.9° |
| C06 | C05 | C04 | C16 | 179.6° | 179.9° |
| C06 | C05 | C04 | N03 | 1.0° | 0.0° |
| C06 | C05 | C13 | H2 | 0.4° | 0.4° |
| C05 | C06 | C07 | H3 | 0.1° | 0.0° |
| C07 | C06 | C05 | C04 | 56.9° | 115.0° |
| C06 | C07 | C08 | H3 | 180.0° | 180.0° |
| C06 | C07 | C08 | H4 | 179.7° | 180.0° |
| C05 | C04 | C16 | N15 | 0.2° | 0.1° |
| C05 | C04 | C16 | N03 | 179.6° | 180.0° |
| C05 | C04 | C16 | N17 | 179.7° | 180.0° |
| C05 | C04 | N03 | C02 | 179.6° | 180.0° |
| C04 | C05 | C13 | H2 | 179.5° | 179.7° |
| C05 | C04 | N03 | H8 | 0.4° | 0.1° |
| N15 | C16 | C04 | N17 | 179.9° | 180.0° |
| N15 | C16 | C04 | N03 | 179.8° | 180.0° |
| N15 | C16 | N17 | C02 | 179.8° | 179.9° |
| C16 | N15 | C14 | H5 | 179.9° | 180.0° |
| C16 | C04 | N03 | C02 | 0.1° | 0.1° |
| C04 | C16 | N17 | C02 | 0.1° | 0.0° |
| C16 | C04 | N03 | H8 | 179.9° | 179.9° |
| N03 | C04 | C16 | N17 | 0.1° | 0.0° |
| C04 | N03 | C02 | H8 | 180.0° | 179.9° |
| C04 | N03 | C02 | N17 | 0.1° | 0.1° |
| C04 | N03 | C02 | N01 | 179.8° | 180.0° |
| C16 | N17 | C02 | N03 | 0.0° | 0.0° |
| C16 | N17 | C02 | N01 | 179.8° | 180.0° |
| N03 | C02 | N17 | N01 | 179.8° | 180.0° |
| N03 | C02 | N01 | H6 | 179.8° | 0.0° |
| N03 | C02 | N01 | H7 | 60.2° | 180.0° |
| N17 | C02 | N01 | H6 | 0.0° | 180.0° |
| N17 | C02 | N01 | H7 | 120.0° | 0.0° |
| N17 | C02 | N03 | H8 | 179.9° | 179.9° |
| C02 | N01 | H6 | H7 | 120.0° | 180.0° |
| N01 | C02 | N03 | H8 | 0.3° | 0.1° |
| H2 | C13 | C14 | H5 | 0.2° | 0.3° |
| H3 | C07 | C08 | H4 | 0.3° | 0.0° |
