8BK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.35Å | 1.33Å | |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.48Å | 1.49Å | |
| C1 | O1 | doub | 1.21Å | 1.24Å | |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | O2 | sing | 1.43Å | 1.45Å | |
| C6 | C7 | sing | 1.51Å | 1.50Å | |
| C5 | O2 | sing | 1.36Å | 1.38Å | |
| C5 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | doub | 1.34Å | 1.35Å | Aromatic |
| C8 | N2 | sing | 1.32Å | 1.38Å | Aromatic |
| C7 | S1 | sing | 1.76Å | 1.73Å | Aromatic |
| N2 | C9 | doub | 1.29Å | 1.31Å | Aromatic |
| S1 | C9 | sing | 1.71Å | 1.71Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| N1 | H9 | sing | 0.97Å | 1.00Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| C3 | H12 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C2 | 118.9° | 120.0° |
| N1 | C1 | O1 | 122.3° | 120.0° |
| C1 | N1 | H9 | 120.0° | 120.0° |
| C1 | N1 | H10 | 120.0° | 120.0° |
| C4 | C3 | C2 | 120.9° | 119.9° |
| C3 | C4 | C5 | 120.3° | 120.1° |
| C3 | C4 | H1 | 119.8° | 120.0° |
| C4 | C3 | H12 | 119.6° | 120.0° |
| C3 | C2 | C1 | 121.5° | 120.1° |
| C3 | C2 | C11 | 118.3° | 119.8° |
| C2 | C3 | H12 | 119.6° | 120.0° |
| C2 | C1 | O1 | 118.8° | 120.0° |
| C1 | C2 | C11 | 120.2° | 120.1° |
| C4 | C5 | O2 | 120.9° | 119.9° |
| C4 | C5 | C10 | 119.5° | 120.2° |
| C5 | C4 | H1 | 119.9° | 119.9° |
| C2 | C11 | C10 | 121.3° | 119.9° |
| C2 | C11 | H4 | 119.4° | 120.1° |
| O2 | C6 | C7 | 109.9° | 109.4° |
| C6 | O2 | C5 | 116.9° | 117.0° |
| O2 | C6 | H2 | 109.4° | 109.4° |
| O2 | C6 | H3 | 109.4° | 109.5° |
| C6 | C7 | C8 | 128.0° | 126.0° |
| C6 | C7 | S1 | 122.7° | 126.0° |
| C7 | C6 | H2 | 109.4° | 109.5° |
| C7 | C6 | H3 | 109.4° | 109.5° |
| O2 | C5 | C10 | 119.6° | 119.9° |
| C5 | C10 | C11 | 119.8° | 120.1° |
| C5 | C10 | H8 | 120.1° | 119.9° |
| C10 | C11 | H4 | 119.3° | 120.1° |
| C11 | C10 | H8 | 120.1° | 120.0° |
| C7 | C8 | N2 | 115.8° | 114.5° |
| C8 | C7 | S1 | 109.3° | 108.0° |
| C7 | C8 | H5 | 122.1° | 122.8° |
| C8 | N2 | C9 | 108.6° | 117.1° |
| N2 | C8 | H5 | 122.1° | 122.8° |
| C7 | S1 | C9 | 88.2° | 90.3° |
| N2 | C9 | S1 | 115.0° | 110.1° |
| N2 | C9 | H6 | 122.5° | 124.9° |
| S1 | C9 | H6 | 122.5° | 124.9° |
| H2 | C6 | H3 | 109.5° | 109.5° |
| H9 | N1 | H10 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C2 | C3 | 14.2° | 179.9° |
| N1 | C1 | C2 | O1 | 179.4° | 179.9° |
| N1 | C1 | C2 | C11 | 166.0° | 0.6° |
| C1 | N1 | H9 | H10 | 180.0° | 179.9° |
| C4 | C3 | C2 | H12 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 179.4° | 179.9° |
| C3 | C4 | C5 | H1 | 180.0° | 179.6° |
| C4 | C3 | C2 | C11 | 0.5° | 0.5° |
| C3 | C4 | C5 | O2 | 179.9° | 179.7° |
| C3 | C4 | C5 | C10 | 1.7° | 0.3° |
| C3 | C2 | C1 | C11 | 179.9° | 179.5° |
| C3 | C2 | C1 | O1 | 166.4° | 0.0° |
| C2 | C3 | C4 | C5 | 0.8° | 0.1° |
| C3 | C2 | C11 | C10 | 0.8° | 0.8° |
| C2 | C3 | C4 | H1 | 179.2° | 179.7° |
| C3 | C2 | C11 | H4 | 179.2° | 179.8° |
| C1 | C2 | C11 | C10 | 179.1° | 179.8° |
| C1 | C2 | C11 | H4 | 0.9° | 0.3° |
| C2 | C1 | N1 | H9 | 179.4° | 0.1° |
| C2 | C1 | N1 | H10 | 0.6° | 180.0° |
| C1 | C2 | C3 | H12 | 0.5° | 0.0° |
| O1 | C1 | C2 | C11 | 13.5° | 179.5° |
| O1 | C1 | N1 | H9 | 0.0° | 180.0° |
| O1 | C1 | N1 | H10 | 180.0° | 0.1° |
| C4 | C5 | O2 | C6 | 11.4° | 180.0° |
| C4 | C5 | O2 | C10 | 178.4° | 180.0° |
| C4 | C5 | C10 | C11 | 1.4° | 0.0° |
| C4 | C5 | C10 | H8 | 178.6° | 179.9° |
| C5 | C4 | C3 | H12 | 179.2° | 180.0° |
| C2 | C11 | C10 | C5 | 0.2° | 0.5° |
| C2 | C11 | C10 | H4 | 180.0° | 179.5° |
| C2 | C11 | C10 | H8 | 179.8° | 179.5° |
| C11 | C2 | C3 | H12 | 179.6° | 179.4° |
| O2 | C6 | C7 | H2 | 120.1° | 119.9° |
| O2 | C6 | C7 | H3 | 120.1° | 120.0° |
| C6 | O2 | C5 | C10 | 170.2° | 0.1° |
| O2 | C6 | C7 | C8 | 125.7° | 90.4° |
| O2 | C6 | C7 | S1 | 55.2° | 90.0° |
| O2 | C6 | H2 | H3 | 119.8° | 120.0° |
| C7 | C6 | O2 | C5 | 164.9° | 180.0° |
| C6 | C7 | C8 | S1 | 179.2° | 179.7° |
| C6 | C7 | C8 | N2 | 179.5° | 180.0° |
| C6 | C7 | S1 | C9 | 171.2° | 180.0° |
| C7 | C6 | H2 | H3 | 119.8° | 120.0° |
| C6 | C7 | C8 | H5 | 0.5° | 0.1° |
| O2 | C5 | C10 | C11 | 179.8° | 180.0° |
| O2 | C5 | C4 | H1 | 0.1° | 0.1° |
| C5 | O2 | C6 | H2 | 75.0° | 60.0° |
| C5 | O2 | C6 | H3 | 44.8° | 60.0° |
| O2 | C5 | C10 | H8 | 0.2° | 0.0° |
| C5 | C10 | C11 | H8 | 180.0° | 180.0° |
| C10 | C5 | C4 | H1 | 178.3° | 180.0° |
| C5 | C10 | C11 | H4 | 179.9° | 180.0° |
| C7 | C8 | N2 | H5 | 180.0° | 179.9° |
| C7 | C8 | N2 | C9 | 10.9° | 0.0° |
| C8 | C7 | S1 | C9 | 9.6° | 0.3° |
| C8 | C7 | C6 | H2 | 5.7° | 149.7° |
| C8 | C7 | C6 | H3 | 114.2° | 29.7° |
| N2 | C8 | C7 | S1 | 1.3° | 0.3° |
| C8 | N2 | C9 | S1 | 18.8° | 0.2° |
| C8 | N2 | C9 | H6 | 161.2° | 180.0° |
| C7 | S1 | C9 | N2 | 16.9° | 0.3° |
| S1 | C7 | C6 | H2 | 175.3° | 29.9° |
| S1 | C7 | C6 | H3 | 64.9° | 149.9° |
| S1 | C7 | C8 | H5 | 178.7° | 179.8° |
| C7 | S1 | C9 | H6 | 163.0° | 179.9° |
| N2 | C9 | S1 | H6 | 180.0° | 179.7° |
| C9 | N2 | C8 | H5 | 169.1° | 180.0° |
| H1 | C4 | C3 | H12 | 0.8° | 0.4° |
| H4 | C11 | C10 | H8 | 0.2° | 0.0° |
