A63
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAQ | OAO | sing | 1.43Å | 1.41Å | |
| OAO | CAK | sing | 1.36Å | 1.39Å | |
| CAK | CAL | doub | 1.39Å | 1.39Å | Aromatic |
| CAK | CAM | sing | 1.39Å | 1.39Å | Aromatic |
| CAL | CAJ | sing | 1.38Å | 1.40Å | Aromatic |
| CAM | CAI | doub | 1.38Å | 1.41Å | Aromatic |
| CAJ | CAG | doub | 1.40Å | 1.39Å | Aromatic |
| CAI | CAG | sing | 1.40Å | 1.40Å | Aromatic |
| CAG | CAA | sing | 1.47Å | 1.40Å | |
| CAA | OAC | sing | 1.34Å | 1.36Å | |
| CAA | CAB | doub | 1.36Å | 1.38Å | |
| OAC | CAF | sing | 1.35Å | 1.36Å | |
| CAB | CAD | sing | 1.41Å | 1.39Å | |
| CAF | CAP | doub | 1.39Å | 1.38Å | Aromatic |
| CAF | CAE | sing | 1.40Å | 1.39Å | Aromatic |
| CAP | CAS | sing | 1.38Å | 1.40Å | Aromatic |
| CAD | CAE | sing | 1.48Å | 1.40Å | |
| CAD | OAH | doub | 1.22Å | 1.23Å | |
| CAE | CAN | doub | 1.39Å | 1.39Å | Aromatic |
| CAS | CAR | doub | 1.39Å | 1.40Å | Aromatic |
| CAN | CAR | sing | 1.38Å | 1.41Å | Aromatic |
| CAQ | H1 | sing | 1.09Å | 1.10Å | |
| CAQ | H2 | sing | 1.09Å | 1.10Å | |
| CAQ | H3 | sing | 1.09Å | 1.10Å | |
| CAM | H4 | sing | 1.08Å | 1.08Å | |
| CAI | H5 | sing | 1.08Å | 1.08Å | |
| CAL | H6 | sing | 1.08Å | 1.08Å | |
| CAJ | H7 | sing | 1.08Å | 1.08Å | |
| CAP | H8 | sing | 1.08Å | 1.08Å | |
| CAS | H9 | sing | 1.08Å | 1.08Å | |
| CAR | H10 | sing | 1.08Å | 1.08Å | |
| CAN | H11 | sing | 1.08Å | 1.08Å | |
| CAB | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAQ | OAO | CAK | 115.0° | 117.0° |
| OAO | CAQ | H1 | 109.5° | 109.5° |
| OAO | CAQ | H2 | 109.5° | 109.5° |
| OAO | CAQ | H3 | 109.5° | 109.5° |
| OAO | CAK | CAL | 118.4° | 119.9° |
| OAO | CAK | CAM | 123.6° | 119.9° |
| CAL | CAK | CAM | 118.0° | 120.2° |
| CAK | CAL | CAJ | 120.9° | 120.1° |
| CAK | CAL | H6 | 119.5° | 119.9° |
| CAK | CAM | CAI | 121.8° | 120.1° |
| CAK | CAM | H4 | 119.1° | 119.9° |
| CAL | CAJ | CAG | 121.2° | 119.9° |
| CAJ | CAL | H6 | 119.6° | 120.0° |
| CAL | CAJ | H7 | 119.4° | 120.0° |
| CAM | CAI | CAG | 119.9° | 119.9° |
| CAI | CAM | H4 | 119.1° | 120.0° |
| CAM | CAI | H5 | 120.1° | 120.1° |
| CAJ | CAG | CAI | 118.3° | 119.8° |
| CAJ | CAG | CAA | 119.5° | 120.1° |
| CAG | CAJ | H7 | 119.4° | 120.1° |
| CAI | CAG | CAA | 122.2° | 120.1° |
| CAG | CAI | H5 | 120.1° | 120.1° |
| CAG | CAA | OAC | 114.2° | 118.7° |
| CAG | CAA | CAB | 123.1° | 118.8° |
| OAC | CAA | CAB | 122.6° | 122.5° |
| CAA | OAC | CAF | 120.8° | 122.3° |
| CAA | CAB | CAD | 117.5° | 119.5° |
| CAA | CAB | H12 | 121.2° | 120.2° |
| OAC | CAF | CAP | 118.1° | 120.9° |
| OAC | CAF | CAE | 118.5° | 119.8° |
| CAB | CAD | CAE | 119.7° | 117.3° |
| CAB | CAD | OAH | 117.0° | 121.3° |
| CAD | CAB | H12 | 121.2° | 120.3° |
| CAP | CAF | CAE | 123.1° | 119.3° |
| CAF | CAP | CAS | 118.9° | 119.9° |
| CAF | CAP | H8 | 120.5° | 120.1° |
| CAF | CAE | CAD | 120.5° | 118.5° |
| CAF | CAE | CAN | 118.3° | 120.2° |
| CAP | CAS | CAR | 119.0° | 120.7° |
| CAS | CAP | H8 | 120.5° | 120.0° |
| CAP | CAS | H9 | 120.5° | 119.6° |
| CAE | CAD | OAH | 122.8° | 121.4° |
| CAD | CAE | CAN | 121.2° | 121.3° |
| CAE | CAN | CAR | 119.7° | 119.6° |
| CAE | CAN | H11 | 120.1° | 120.2° |
| CAS | CAR | CAN | 120.8° | 120.3° |
| CAR | CAS | H9 | 120.5° | 119.7° |
| CAS | CAR | H10 | 119.6° | 119.8° |
| CAN | CAR | H10 | 119.6° | 119.9° |
| CAR | CAN | H11 | 120.1° | 120.2° |
| H1 | CAQ | H2 | 109.5° | 109.5° |
| H1 | CAQ | H3 | 109.5° | 109.4° |
| H2 | CAQ | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAQ | OAO | CAK | CAL | 129.5° | 180.0° |
| CAQ | OAO | CAK | CAM | 51.8° | 0.2° |
| OAO | CAQ | H1 | H2 | 120.0° | 120.0° |
| OAO | CAQ | H1 | H3 | 120.0° | 120.0° |
| OAO | CAQ | H2 | H3 | 120.0° | 120.0° |
| OAO | CAK | CAL | CAM | 178.8° | 179.8° |
| OAO | CAK | CAL | CAJ | 178.6° | 180.0° |
| OAO | CAK | CAM | CAI | 178.3° | 180.0° |
| CAK | OAO | CAQ | H1 | 180.0° | 60.0° |
| CAK | OAO | CAQ | H2 | 60.0° | 180.0° |
| CAK | OAO | CAQ | H3 | 60.0° | 59.9° |
| OAO | CAK | CAM | H4 | 1.7° | 0.1° |
| OAO | CAK | CAL | H6 | 1.4° | 0.0° |
| CAK | CAL | CAJ | H6 | 180.0° | 180.0° |
| CAL | CAK | CAM | CAI | 0.4° | 0.2° |
| CAK | CAL | CAJ | CAG | 0.4° | 0.0° |
| CAL | CAK | CAM | H4 | 179.6° | 179.7° |
| CAK | CAL | CAJ | H7 | 179.6° | 179.9° |
| CAM | CAK | CAL | CAJ | 0.2° | 0.2° |
| CAK | CAM | CAI | H4 | 180.0° | 179.9° |
| CAK | CAM | CAI | CAG | 0.8° | 0.0° |
| CAK | CAM | CAI | H5 | 179.2° | 180.0° |
| CAM | CAK | CAL | H6 | 179.8° | 179.8° |
| CAL | CAJ | CAG | H7 | 180.0° | 179.9° |
| CAL | CAJ | CAG | CAI | 0.7° | 0.2° |
| CAL | CAJ | CAG | CAA | 179.6° | 180.0° |
| CAM | CAI | CAG | CAJ | 1.0° | 0.2° |
| CAM | CAI | CAG | H5 | 180.0° | 180.0° |
| CAM | CAI | CAG | CAA | 179.8° | 180.0° |
| CAJ | CAG | CAI | CAA | 178.9° | 179.8° |
| CAJ | CAG | CAA | OAC | 6.5° | 179.8° |
| CAJ | CAG | CAA | CAB | 170.6° | 0.0° |
| CAJ | CAG | CAI | H5 | 179.0° | 179.7° |
| CAG | CAJ | CAL | H6 | 179.7° | 180.0° |
| CAI | CAG | CAA | OAC | 174.7° | 0.0° |
| CAI | CAG | CAA | CAB | 8.3° | 179.8° |
| CAG | CAI | CAM | H4 | 179.2° | 179.9° |
| CAI | CAG | CAJ | H7 | 179.3° | 179.7° |
| CAG | CAA | OAC | CAB | 177.1° | 179.7° |
| CAG | CAA | OAC | CAF | 178.1° | 180.0° |
| CAG | CAA | CAB | CAD | 178.2° | 179.8° |
| CAA | CAG | CAI | H5 | 0.2° | 0.1° |
| CAA | CAG | CAJ | H7 | 0.4° | 0.1° |
| CAG | CAA | CAB | H12 | 1.8° | 0.0° |
| OAC | CAA | CAB | CAD | 5.0° | 0.5° |
| CAA | OAC | CAF | CAP | 174.5° | 180.0° |
| CAA | OAC | CAF | CAE | 0.9° | 0.0° |
| OAC | CAA | CAB | H12 | 175.0° | 179.7° |
| CAB | CAA | OAC | CAF | 4.9° | 0.3° |
| CAA | CAB | CAD | H12 | 180.0° | 179.8° |
| CAA | CAB | CAD | CAE | 0.4° | 0.5° |
| CAA | CAB | CAD | OAH | 171.7° | 179.8° |
| OAC | CAF | CAP | CAE | 173.3° | 180.0° |
| OAC | CAF | CAP | CAS | 175.8° | 180.0° |
| OAC | CAF | CAE | CAD | 6.2° | 0.0° |
| OAC | CAF | CAE | CAN | 175.1° | 180.0° |
| OAC | CAF | CAP | H8 | 4.2° | 0.0° |
| CAB | CAD | CAE | CAF | 5.9° | 0.3° |
| CAB | CAD | CAE | OAH | 171.6° | 179.7° |
| CAB | CAD | CAE | CAN | 175.4° | 179.7° |
| CAF | CAP | CAS | H8 | 180.0° | 179.9° |
| CAP | CAF | CAE | CAD | 179.4° | 180.0° |
| CAP | CAF | CAE | CAN | 1.9° | 0.0° |
| CAF | CAP | CAS | CAR | 0.6° | 0.1° |
| CAF | CAP | CAS | H9 | 179.4° | 180.0° |
| CAE | CAF | CAP | CAS | 2.6° | 0.0° |
| CAF | CAE | CAD | CAN | 178.7° | 180.0° |
| CAF | CAE | CAD | OAH | 165.7° | 180.0° |
| CAF | CAE | CAN | CAR | 0.8° | 0.0° |
| CAE | CAF | CAP | H8 | 177.4° | 180.0° |
| CAF | CAE | CAN | H11 | 179.2° | 179.9° |
| CAP | CAS | CAR | H9 | 180.0° | 179.9° |
| CAP | CAS | CAR | CAN | 2.0° | 0.1° |
| CAP | CAS | CAR | H10 | 178.0° | 180.0° |
| CAD | CAE | CAN | CAR | 177.9° | 180.0° |
| CAD | CAE | CAN | H11 | 2.1° | 0.0° |
| CAE | CAD | CAB | H12 | 179.6° | 179.7° |
| OAH | CAD | CAE | CAN | 13.0° | 0.0° |
| OAH | CAD | CAB | H12 | 8.3° | 0.0° |
| CAE | CAN | CAR | CAS | 2.7° | 0.0° |
| CAE | CAN | CAR | H11 | 180.0° | 179.9° |
| CAE | CAN | CAR | H10 | 177.3° | 180.0° |
| CAS | CAR | CAN | H10 | 180.0° | 180.0° |
| CAR | CAS | CAP | H8 | 179.4° | 180.0° |
| CAS | CAR | CAN | H11 | 177.3° | 180.0° |
| CAN | CAR | CAS | H9 | 178.0° | 180.0° |
| H1 | CAQ | H2 | H3 | 120.0° | 120.0° |
| H4 | CAM | CAI | H5 | 0.8° | 0.1° |
| H6 | CAL | CAJ | H7 | 0.3° | 0.1° |
| H8 | CAP | CAS | H9 | 0.6° | 0.0° |
| H9 | CAS | CAR | H10 | 2.0° | 0.0° |
| H10 | CAR | CAN | H11 | 2.6° | 0.1° |
