BKN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAB | CAJ | sing | 1.51Å | 1.60Å | |
| CAJ | OAC | doub | 1.21Å | 1.23Å | |
| CAJ | CAG | sing | 1.51Å | 1.55Å | |
| CAG | CAF | sing | 1.53Å | 1.61Å | |
| CAF | CAH | sing | 1.53Å | 1.55Å | |
| CAH | CAK | sing | 1.51Å | 1.54Å | |
| OAD | CAK | doub | 1.21Å | 1.23Å | |
| CAK | OAI | sing | 1.34Å | 1.41Å | |
| OAI | CAE | sing | 1.45Å | 1.46Å | |
| CAE | CAA | sing | 1.53Å | 1.53Å | |
| 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 | |
| CAH | H6 | sing | 1.09Å | 1.10Å | |
| CAH | H7 | sing | 1.09Å | 1.10Å | |
| CAF | H8 | sing | 1.09Å | 1.10Å | |
| CAF | H9 | sing | 1.09Å | 1.10Å | |
| CAG | H10 | sing | 1.09Å | 1.10Å | |
| CAG | H11 | sing | 1.09Å | 1.10Å | |
| CAB | H12 | sing | 1.09Å | 1.10Å | |
| CAB | H13 | sing | 1.09Å | 1.10Å | |
| CAB | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAB | CAJ | OAC | 118.0° | 120.0° |
| CAB | CAJ | CAG | 119.7° | 120.0° |
| CAJ | CAB | H12 | 109.5° | 109.5° |
| CAJ | CAB | H13 | 109.5° | 109.5° |
| CAJ | CAB | H14 | 109.5° | 109.5° |
| OAC | CAJ | CAG | 122.2° | 120.0° |
| CAJ | CAG | CAF | 113.3° | 109.5° |
| CAJ | CAG | H10 | 108.5° | 109.4° |
| CAJ | CAG | H11 | 108.5° | 109.4° |
| CAG | CAF | CAH | 107.9° | 109.5° |
| CAG | CAF | H8 | 109.9° | 109.5° |
| CAG | CAF | H9 | 109.9° | 109.5° |
| CAF | CAG | H10 | 108.5° | 109.5° |
| CAF | CAG | H11 | 108.5° | 109.5° |
| CAF | CAH | CAK | 104.1° | 109.5° |
| CAF | CAH | H6 | 110.8° | 109.5° |
| CAF | CAH | H7 | 110.8° | 109.5° |
| CAH | CAF | H8 | 109.9° | 109.4° |
| CAH | CAF | H9 | 109.9° | 109.4° |
| CAH | CAK | OAD | 118.0° | 120.0° |
| CAH | CAK | OAI | 117.8° | 120.0° |
| CAK | CAH | H6 | 110.8° | 109.5° |
| CAK | CAH | H7 | 110.8° | 109.5° |
| OAD | CAK | OAI | 123.8° | 120.0° |
| CAK | OAI | CAE | 117.6° | 117.0° |
| OAI | CAE | CAA | 105.1° | 109.5° |
| OAI | CAE | H4 | 110.5° | 109.5° |
| OAI | CAE | H5 | 110.6° | 109.5° |
| CAE | CAA | H1 | 109.5° | 109.5° |
| CAE | CAA | H2 | 109.5° | 109.4° |
| CAE | CAA | H3 | 109.5° | 109.5° |
| CAA | CAE | H4 | 110.6° | 109.5° |
| CAA | CAE | H5 | 110.6° | 109.5° |
| H1 | CAA | H2 | 109.4° | 109.5° |
| H1 | CAA | H3 | 109.5° | 109.5° |
| H2 | CAA | H3 | 109.5° | 109.5° |
| H4 | CAE | H5 | 109.5° | 109.5° |
| H6 | CAH | H7 | 109.5° | 109.4° |
| H8 | CAF | H9 | 109.4° | 109.5° |
| H10 | CAG | H11 | 109.4° | 109.5° |
| H12 | CAB | H13 | 109.5° | 109.5° |
| H12 | CAB | H14 | 109.5° | 109.5° |
| H13 | CAB | H14 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAB | CAJ | OAC | CAG | 179.7° | 180.0° |
| CAB | CAJ | CAG | CAF | 170.7° | 180.0° |
| CAB | CAJ | CAG | H10 | 50.1° | 60.0° |
| CAB | CAJ | CAG | H11 | 68.7° | 60.0° |
| CAJ | CAB | H12 | H13 | 120.0° | 120.0° |
| CAJ | CAB | H12 | H14 | 120.0° | 120.0° |
| CAJ | CAB | H13 | H14 | 120.0° | 120.0° |
| OAC | CAJ | CAG | CAF | 9.6° | 0.0° |
| OAC | CAJ | CAG | H10 | 130.2° | 120.0° |
| OAC | CAJ | CAG | H11 | 111.0° | 120.0° |
| OAC | CAJ | CAB | H12 | 0.0° | 0.0° |
| OAC | CAJ | CAB | H13 | 120.0° | 120.0° |
| OAC | CAJ | CAB | H14 | 120.0° | 120.0° |
| CAJ | CAG | CAF | H10 | 120.6° | 120.0° |
| CAJ | CAG | CAF | H11 | 120.6° | 120.0° |
| CAJ | CAG | CAF | CAH | 164.3° | 180.0° |
| CAJ | CAG | CAF | H8 | 75.9° | 60.0° |
| CAJ | CAG | CAF | H9 | 44.5° | 60.0° |
| CAJ | CAG | H10 | H11 | 118.2° | 120.0° |
| CAG | CAJ | CAB | H12 | 179.7° | 180.0° |
| CAG | CAJ | CAB | H13 | 59.7° | 60.0° |
| CAG | CAJ | CAB | H14 | 60.3° | 60.0° |
| CAG | CAF | CAH | H8 | 119.8° | 120.0° |
| CAG | CAF | CAH | H9 | 119.8° | 120.0° |
| CAG | CAF | CAH | CAK | 167.5° | 180.0° |
| CAG | CAF | CAH | H6 | 48.3° | 60.0° |
| CAG | CAF | CAH | H7 | 73.4° | 60.0° |
| CAG | CAF | H8 | H9 | 120.7° | 120.1° |
| CAF | CAG | H10 | H11 | 118.3° | 120.1° |
| CAF | CAH | CAK | H6 | 119.1° | 120.0° |
| CAF | CAH | CAK | H7 | 119.1° | 120.0° |
| CAF | CAH | CAK | OAD | 58.3° | 0.0° |
| CAF | CAH | CAK | OAI | 115.4° | 180.0° |
| CAF | CAH | H6 | H7 | 122.5° | 119.9° |
| CAH | CAF | H8 | H9 | 120.7° | 119.9° |
| CAH | CAF | CAG | H10 | 43.7° | 60.0° |
| CAH | CAF | CAG | H11 | 75.1° | 60.0° |
| CAH | CAK | OAD | OAI | 173.3° | 180.0° |
| CAH | CAK | OAI | CAE | 178.9° | 180.0° |
| CAK | CAH | H6 | H7 | 122.5° | 120.0° |
| CAK | CAH | CAF | H8 | 72.8° | 60.0° |
| CAK | CAH | CAF | H9 | 47.7° | 60.0° |
| OAD | CAK | OAI | CAE | 5.6° | 0.0° |
| OAD | CAK | CAH | H6 | 60.8° | 120.0° |
| OAD | CAK | CAH | H7 | 177.5° | 120.0° |
| CAK | OAI | CAE | CAA | 88.6° | 180.0° |
| CAK | OAI | CAE | H4 | 152.1° | 60.0° |
| CAK | OAI | CAE | H5 | 30.7° | 60.0° |
| OAI | CAK | CAH | H6 | 125.5° | 60.0° |
| OAI | CAK | CAH | H7 | 3.8° | 60.0° |
| OAI | CAE | CAA | H4 | 119.3° | 120.0° |
| OAI | CAE | CAA | H5 | 119.3° | 120.0° |
| OAI | CAE | CAA | H1 | 180.0° | 60.0° |
| OAI | CAE | CAA | H2 | 60.0° | 180.0° |
| OAI | CAE | CAA | H3 | 60.0° | 60.0° |
| OAI | CAE | H4 | H5 | 122.0° | 120.0° |
| 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 | 122.0° | 120.0° |
| H1 | CAA | H2 | H3 | 120.0° | 120.1° |
| H1 | CAA | CAE | H4 | 60.7° | 180.0° |
| H1 | CAA | CAE | H5 | 60.7° | 60.0° |
| H2 | CAA | CAE | H4 | 179.3° | 60.0° |
| H2 | CAA | CAE | H5 | 59.3° | 60.0° |
| H3 | CAA | CAE | H4 | 59.3° | 60.0° |
| H3 | CAA | CAE | H5 | 179.3° | 180.0° |
| H6 | CAH | CAF | H8 | 168.1° | 180.0° |
| H6 | CAH | CAF | H9 | 71.4° | 60.1° |
| H7 | CAH | CAF | H8 | 46.4° | 60.1° |
| H7 | CAH | CAF | H9 | 166.8° | 180.0° |
| H8 | CAF | CAG | H10 | 163.5° | 180.0° |
| H8 | CAF | CAG | H11 | 44.7° | 59.9° |
| H9 | CAF | CAG | H10 | 76.1° | 59.9° |
| H9 | CAF | CAG | H11 | 165.1° | 180.0° |
| H12 | CAB | H13 | H14 | 120.0° | 120.0° |
