BKQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAD | CAJ | doub | 1.21Å | 1.25Å | |
| CAF | CAI | sing | 1.51Å | 1.50Å | |
| CAF | CAG | sing | 1.53Å | 1.52Å | |
| CAB | CAI | sing | 1.51Å | 1.49Å | |
| CAI | OAC | doub | 1.21Å | 1.22Å | |
| CAJ | CAG | sing | 1.51Å | 1.52Å | |
| CAJ | OAH | sing | 1.34Å | 1.39Å | |
| CAE | OAH | sing | 1.45Å | 1.43Å | |
| CAE | CAA | sing | 1.53Å | 1.45Å | |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAE | H4 | sing | 1.09Å | 1.10Å | |
| CAE | H5 | sing | 1.09Å | 1.10Å | |
| CAG | H6 | sing | 1.09Å | 1.10Å | |
| CAG | H7 | sing | 1.09Å | 1.10Å | |
| CAF | H8 | sing | 1.09Å | 1.10Å | |
| CAF | H9 | sing | 1.09Å | 1.10Å | |
| CAB | H10 | sing | 1.09Å | 1.10Å | |
| CAB | H11 | sing | 1.09Å | 1.10Å | |
| CAB | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAD | CAJ | CAG | 121.9° | 120.0° |
| OAD | CAJ | OAH | 123.0° | 120.0° |
| CAI | CAF | CAG | 108.8° | 109.5° |
| CAF | CAI | CAB | 114.7° | 120.0° |
| CAF | CAI | OAC | 121.0° | 120.0° |
| CAI | CAF | H8 | 109.6° | 109.5° |
| CAI | CAF | H9 | 109.7° | 109.5° |
| CAF | CAG | CAJ | 96.6° | 109.5° |
| CAF | CAG | H6 | 112.6° | 109.5° |
| CAF | CAG | H7 | 112.6° | 109.5° |
| CAG | CAF | H8 | 109.6° | 109.4° |
| CAG | CAF | H9 | 109.6° | 109.4° |
| CAB | CAI | OAC | 124.3° | 120.0° |
| CAI | CAB | H10 | 109.5° | 109.5° |
| CAI | CAB | H11 | 109.5° | 109.5° |
| CAI | CAB | H12 | 109.4° | 109.5° |
| CAG | CAJ | OAH | 114.9° | 120.0° |
| CAJ | CAG | H6 | 112.6° | 109.5° |
| CAJ | CAG | H7 | 112.6° | 109.5° |
| CAJ | OAH | CAE | 93.6° | 117.0° |
| OAH | CAE | CAA | 109.2° | 109.4° |
| OAH | CAE | H4 | 109.6° | 109.5° |
| OAH | CAE | H5 | 109.5° | 109.5° |
| CAE | CAA | H1 | 109.5° | 109.5° |
| CAE | CAA | H2 | 109.4° | 109.5° |
| CAE | CAA | H3 | 109.5° | 109.5° |
| CAA | CAE | H4 | 109.5° | 109.4° |
| CAA | CAE | H5 | 109.6° | 109.4° |
| H1 | CAA | H2 | 109.5° | 109.4° |
| H1 | CAA | H3 | 109.4° | 109.5° |
| H2 | CAA | H3 | 109.5° | 109.4° |
| H4 | CAE | H5 | 109.5° | 109.5° |
| H6 | CAG | H7 | 109.5° | 109.5° |
| H8 | CAF | H9 | 109.4° | 109.5° |
| H10 | CAB | H11 | 109.5° | 109.5° |
| H10 | CAB | H12 | 109.4° | 109.5° |
| H11 | CAB | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAD | CAJ | CAG | CAF | 63.0° | 0.0° |
| OAD | CAJ | CAG | OAH | 176.1° | 180.0° |
| OAD | CAJ | OAH | CAE | 44.3° | 0.0° |
| OAD | CAJ | CAG | H6 | 54.8° | 120.0° |
| OAD | CAJ | CAG | H7 | 179.1° | 120.0° |
| CAI | CAF | CAG | H8 | 119.9° | 120.0° |
| CAI | CAF | CAG | H9 | 119.9° | 120.0° |
| CAF | CAI | CAB | OAC | 178.1° | 180.0° |
| CAI | CAF | CAG | CAJ | 146.8° | 180.0° |
| CAI | CAF | CAG | H6 | 95.4° | 60.0° |
| CAI | CAF | CAG | H7 | 28.9° | 60.0° |
| CAI | CAF | H8 | H9 | 120.3° | 120.1° |
| CAF | CAI | CAB | H10 | 178.1° | 0.0° |
| CAF | CAI | CAB | H11 | 58.1° | 120.0° |
| CAF | CAI | CAB | H12 | 61.9° | 120.0° |
| CAG | CAF | CAI | CAB | 107.6° | 180.0° |
| CAG | CAF | CAI | OAC | 70.6° | 0.0° |
| CAF | CAG | CAJ | H6 | 117.8° | 120.0° |
| CAF | CAG | CAJ | H7 | 117.8° | 120.0° |
| CAF | CAG | CAJ | OAH | 120.8° | 180.0° |
| CAF | CAG | H6 | H7 | 126.0° | 120.0° |
| CAG | CAF | H8 | H9 | 120.3° | 119.9° |
| CAB | CAI | CAF | H8 | 132.5° | 60.0° |
| CAB | CAI | CAF | H9 | 12.3° | 60.0° |
| CAI | CAB | H10 | H11 | 120.0° | 120.0° |
| CAI | CAB | H10 | H12 | 120.0° | 120.0° |
| CAI | CAB | H11 | H12 | 120.0° | 120.0° |
| OAC | CAI | CAF | H8 | 49.3° | 120.0° |
| OAC | CAI | CAF | H9 | 169.5° | 120.0° |
| OAC | CAI | CAB | H10 | 0.0° | 180.0° |
| OAC | CAI | CAB | H11 | 120.0° | 60.0° |
| OAC | CAI | CAB | H12 | 120.0° | 60.0° |
| CAG | CAJ | OAH | CAE | 131.8° | 180.0° |
| CAJ | CAG | H6 | H7 | 126.0° | 120.0° |
| CAJ | CAG | CAF | H8 | 26.9° | 60.0° |
| CAJ | CAG | CAF | H9 | 93.3° | 60.0° |
| CAJ | OAH | CAE | CAA | 161.7° | 180.0° |
| CAJ | OAH | CAE | H4 | 78.4° | 60.0° |
| CAJ | OAH | CAE | H5 | 41.7° | 60.0° |
| OAH | CAJ | CAG | H6 | 121.3° | 60.0° |
| OAH | CAJ | CAG | H7 | 3.0° | 60.0° |
| OAH | CAE | CAA | H4 | 120.0° | 120.0° |
| OAH | CAE | CAA | H5 | 120.0° | 120.0° |
| OAH | CAE | CAA | H1 | 180.0° | 60.0° |
| OAH | CAE | CAA | H2 | 60.0° | 180.0° |
| OAH | CAE | CAA | H3 | 60.0° | 60.0° |
| OAH | CAE | H4 | H5 | 120.1° | 120.1° |
| CAE | CAA | H1 | H2 | 120.0° | 120.0° |
| CAE | CAA | H1 | H3 | 120.0° | 120.0° |
| CAE | CAA | H2 | H3 | 120.0° | 120.0° |
| CAA | CAE | H4 | H5 | 120.1° | 120.0° |
| H1 | CAA | H2 | H3 | 120.0° | 120.0° |
| H1 | CAA | CAE | H4 | 60.0° | 180.0° |
| H1 | CAA | CAE | H5 | 60.0° | 60.0° |
| H2 | CAA | CAE | H4 | 180.0° | 60.0° |
| H2 | CAA | CAE | H5 | 60.0° | 60.0° |
| H3 | CAA | CAE | H4 | 60.0° | 60.0° |
| H3 | CAA | CAE | H5 | 180.0° | 180.0° |
| H6 | CAG | CAF | H8 | 144.7° | 180.0° |
| H6 | CAG | CAF | H9 | 24.5° | 60.0° |
| H7 | CAG | CAF | H8 | 91.0° | 60.0° |
| H7 | CAG | CAF | H9 | 148.9° | 180.0° |
| H10 | CAB | H11 | H12 | 120.0° | 120.0° |
