55B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAD | CAM | sing | 1.36Å | 1.51Å | |
| CAA | OAJ | sing | 1.43Å | 1.46Å | |
| OAJ | CAN | sing | 1.36Å | 1.35Å | |
| CAM | CAN | doub | 1.39Å | 1.43Å | Aromatic |
| CAM | CAO | sing | 1.39Å | 1.45Å | Aromatic |
| CAN | CAG | sing | 1.38Å | 1.40Å | Aromatic |
| CAO | OAK | sing | 1.36Å | 1.37Å | |
| CAO | CAH | doub | 1.38Å | 1.43Å | Aromatic |
| CAG | CAL | doub | 1.40Å | 1.38Å | Aromatic |
| OAK | CAB | sing | 1.43Å | 1.46Å | |
| CAL | CAH | sing | 1.40Å | 1.40Å | Aromatic |
| CAL | CAF | sing | 1.48Å | 1.37Å | |
| CAF | CAE | doub | 1.33Å | 1.50Å | |
| CAE | CAI | sing | 1.51Å | 1.53Å | |
| CAI | OAC | sing | 1.43Å | 1.43Å | |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAG | H4 | sing | 1.08Å | 1.08Å | |
| OAD | H5 | sing | 0.97Å | 0.95Å | |
| CAB | H6 | sing | 1.09Å | 1.10Å | |
| CAB | H7 | sing | 1.09Å | 1.10Å | |
| CAB | H8 | sing | 1.09Å | 1.10Å | |
| CAH | H9 | sing | 1.08Å | 1.08Å | |
| CAF | H10 | sing | 1.08Å | 1.08Å | |
| CAE | H12 | sing | 1.08Å | 1.08Å | |
| CAI | H14 | sing | 1.09Å | 1.10Å | |
| CAI | H15 | sing | 1.09Å | 1.10Å | |
| OAC | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAD | CAM | CAN | 123.9° | 120.0° |
| OAD | CAM | CAO | 124.1° | 120.0° |
| CAM | OAD | H5 | 109.5° | 114.0° |
| CAA | OAJ | CAN | 108.8° | 117.0° |
| OAJ | CAA | H1 | 109.5° | 109.5° |
| OAJ | CAA | H2 | 109.5° | 109.4° |
| OAJ | CAA | H3 | 109.5° | 109.5° |
| OAJ | CAN | CAM | 121.9° | 119.9° |
| OAJ | CAN | CAG | 113.8° | 120.0° |
| CAN | CAM | CAO | 111.9° | 120.1° |
| CAM | CAN | CAG | 124.3° | 120.1° |
| CAM | CAO | OAK | 120.3° | 120.0° |
| CAM | CAO | CAH | 123.6° | 120.0° |
| CAN | CAG | CAL | 121.6° | 119.9° |
| CAN | CAG | H4 | 119.2° | 120.0° |
| OAK | CAO | CAH | 116.0° | 120.0° |
| CAO | OAK | CAB | 105.4° | 117.0° |
| CAO | CAH | CAL | 120.0° | 120.0° |
| CAO | CAH | H9 | 120.0° | 120.0° |
| CAG | CAL | CAH | 118.6° | 119.9° |
| CAG | CAL | CAF | 119.6° | 120.0° |
| CAL | CAG | H4 | 119.2° | 120.1° |
| OAK | CAB | H6 | 109.5° | 109.5° |
| OAK | CAB | H7 | 109.5° | 109.5° |
| OAK | CAB | H8 | 109.4° | 109.4° |
| CAH | CAL | CAF | 121.8° | 120.1° |
| CAL | CAH | H9 | 120.0° | 120.0° |
| CAL | CAF | CAE | 114.4° | 120.0° |
| CAL | CAF | H10 | 122.8° | 120.0° |
| CAF | CAE | CAI | 111.7° | 120.0° |
| CAE | CAF | H10 | 122.8° | 120.0° |
| CAF | CAE | H12 | 124.1° | 120.0° |
| CAE | CAI | OAC | 105.5° | 109.5° |
| CAI | CAE | H12 | 124.1° | 120.0° |
| CAE | CAI | H14 | 110.4° | 109.5° |
| CAE | CAI | H15 | 110.5° | 109.5° |
| OAC | CAI | H14 | 110.5° | 109.5° |
| OAC | CAI | H15 | 110.4° | 109.4° |
| CAI | OAC | H16 | 109.5° | 114.0° |
| H1 | CAA | H2 | 109.5° | 109.5° |
| H1 | CAA | H3 | 109.4° | 109.5° |
| H2 | CAA | H3 | 109.5° | 109.5° |
| H6 | CAB | H7 | 109.5° | 109.5° |
| H6 | CAB | H8 | 109.5° | 109.5° |
| H7 | CAB | H8 | 109.5° | 109.5° |
| H14 | CAI | H15 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAD | CAM | CAN | OAJ | 1.9° | 0.0° |
| OAD | CAM | CAN | CAO | 177.8° | 180.0° |
| OAD | CAM | CAN | CAG | 178.5° | 179.7° |
| OAD | CAM | CAO | OAK | 5.0° | 0.0° |
| OAD | CAM | CAO | CAH | 178.8° | 180.0° |
| CAA | OAJ | CAN | CAM | 152.4° | 179.7° |
| CAA | OAJ | CAN | CAG | 27.2° | 0.0° |
| OAJ | CAA | H1 | H2 | 120.0° | 120.0° |
| OAJ | CAA | H1 | H3 | 120.0° | 120.0° |
| OAJ | CAA | H2 | H3 | 120.0° | 120.0° |
| OAJ | CAN | CAM | CAG | 179.6° | 179.7° |
| OAJ | CAN | CAM | CAO | 179.7° | 180.0° |
| OAJ | CAN | CAG | CAL | 179.2° | 180.0° |
| CAN | OAJ | CAA | H1 | 180.0° | 180.0° |
| CAN | OAJ | CAA | H2 | 60.0° | 60.0° |
| CAN | OAJ | CAA | H3 | 60.0° | 60.0° |
| OAJ | CAN | CAG | H4 | 0.8° | 0.1° |
| CAN | CAM | CAO | OAK | 177.2° | 180.0° |
| CAN | CAM | CAO | CAH | 1.0° | 0.0° |
| CAM | CAN | CAG | CAL | 0.5° | 0.3° |
| CAM | CAN | CAG | H4 | 179.5° | 179.8° |
| CAN | CAM | OAD | H5 | 180.0° | 90.0° |
| CAO | CAM | CAN | CAG | 0.7° | 0.3° |
| CAM | CAO | OAK | CAH | 176.5° | 180.0° |
| CAM | CAO | OAK | CAB | 150.3° | 180.0° |
| CAM | CAO | CAH | CAL | 0.1° | 0.3° |
| CAO | CAM | OAD | H5 | 2.4° | 90.0° |
| CAM | CAO | CAH | H9 | 179.9° | 180.0° |
| CAN | CAG | CAL | H4 | 180.0° | 179.9° |
| CAN | CAG | CAL | CAH | 1.4° | 0.0° |
| CAN | CAG | CAL | CAF | 179.2° | 180.0° |
| OAK | CAO | CAH | CAL | 176.5° | 179.7° |
| CAO | OAK | CAB | H6 | 180.0° | 60.0° |
| CAO | OAK | CAB | H7 | 60.0° | 60.0° |
| CAO | OAK | CAB | H8 | 60.0° | 180.0° |
| OAK | CAO | CAH | H9 | 3.5° | 0.1° |
| CAO | CAH | CAL | CAG | 1.1° | 0.3° |
| CAH | CAO | OAK | CAB | 26.1° | 0.0° |
| CAO | CAH | CAL | H9 | 180.0° | 179.7° |
| CAO | CAH | CAL | CAF | 179.5° | 179.8° |
| CAG | CAL | CAH | CAF | 179.4° | 179.9° |
| CAG | CAL | CAF | CAE | 134.3° | 180.0° |
| CAG | CAL | CAH | H9 | 178.9° | 180.0° |
| CAG | CAL | CAF | H10 | 45.7° | 0.0° |
| OAK | CAB | H6 | H7 | 120.0° | 120.0° |
| OAK | CAB | H6 | H8 | 120.0° | 119.9° |
| OAK | CAB | H7 | H8 | 119.9° | 120.0° |
| CAH | CAL | CAF | CAE | 45.1° | 0.1° |
| CAH | CAL | CAG | H4 | 178.6° | 179.9° |
| CAH | CAL | CAF | H10 | 134.9° | 180.0° |
| CAL | CAF | CAE | H10 | 180.0° | 180.0° |
| CAL | CAF | CAE | CAI | 177.1° | 180.0° |
| CAF | CAL | CAG | H4 | 0.8° | 0.0° |
| CAF | CAL | CAH | H9 | 0.5° | 0.1° |
| CAL | CAF | CAE | H12 | 2.9° | 0.0° |
| CAF | CAE | CAI | H12 | 180.0° | 179.9° |
| CAF | CAE | CAI | OAC | 117.4° | 135.0° |
| CAF | CAE | CAI | H14 | 123.2° | 105.0° |
| CAF | CAE | CAI | H15 | 2.0° | 15.0° |
| CAE | CAI | OAC | H14 | 119.4° | 120.0° |
| CAE | CAI | OAC | H15 | 119.4° | 120.0° |
| CAI | CAE | CAF | H10 | 2.9° | 0.0° |
| CAE | CAI | H14 | H15 | 121.8° | 120.0° |
| CAE | CAI | OAC | H16 | 180.0° | 180.0° |
| OAC | CAI | CAE | H12 | 62.7° | 45.0° |
| OAC | CAI | H14 | H15 | 121.8° | 119.9° |
| H1 | CAA | H2 | H3 | 120.0° | 120.0° |
| H6 | CAB | H7 | H8 | 120.0° | 120.0° |
| H10 | CAF | CAE | H12 | 177.1° | 179.9° |
| H12 | CAE | CAI | H14 | 56.7° | 75.1° |
| H12 | CAE | CAI | H15 | 178.0° | 165.0° |
| H14 | CAI | OAC | H16 | 60.6° | 59.9° |
| H15 | CAI | OAC | H16 | 60.6° | 60.0° |
