0BV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAC | CAE | sing | 1.39Å | 1.39Å | Aromatic |
| CAC | CAG | doub | 1.36Å | 1.39Å | Aromatic |
| CAE | CAI | doub | 1.37Å | 1.39Å | Aromatic |
| CAG | CAN | sing | 1.40Å | 1.39Å | Aromatic |
| CAI | CAP | sing | 1.40Å | 1.39Å | Aromatic |
| CAN | CAP | doub | 1.41Å | 1.40Å | Aromatic |
| CAN | CAK | sing | 1.41Å | 1.39Å | Aromatic |
| CAP | CAQ | sing | 1.47Å | 1.40Å | Aromatic |
| CAK | CAM | doub | 1.35Å | 1.39Å | Aromatic |
| CAQ | CAJ | doub | 1.40Å | 1.40Å | Aromatic |
| CAQ | CAO | sing | 1.41Å | 1.40Å | Aromatic |
| OAA | CAB | doub | 1.21Å | 1.23Å | |
| CAJ | CAF | sing | 1.37Å | 1.39Å | Aromatic |
| CAM | CAO | sing | 1.41Å | 1.40Å | Aromatic |
| CAM | CAL | sing | 1.51Å | 1.50Å | |
| CAO | CAH | doub | 1.40Å | 1.40Å | Aromatic |
| CAB | CAL | sing | 1.51Å | 1.50Å | |
| CAF | CAD | doub | 1.39Å | 1.39Å | Aromatic |
| CAH | CAD | sing | 1.37Å | 1.39Å | Aromatic |
| CAB | H1 | sing | 1.08Å | 1.08Å | |
| CAL | H2 | sing | 1.09Å | 1.10Å | |
| CAL | H3 | sing | 1.09Å | 1.10Å | |
| CAH | H4 | sing | 1.08Å | 1.08Å | |
| CAD | H5 | sing | 1.08Å | 1.08Å | |
| CAF | H6 | sing | 1.08Å | 1.08Å | |
| CAJ | H7 | sing | 1.08Å | 1.08Å | |
| CAI | H8 | sing | 1.08Å | 1.08Å | |
| CAE | H9 | sing | 1.08Å | 1.08Å | |
| CAC | H10 | sing | 1.08Å | 1.08Å | |
| CAG | H11 | sing | 1.08Å | 1.08Å | |
| CAK | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAE | CAC | CAG | 119.7° | 120.9° |
| CAC | CAE | CAI | 120.7° | 120.7° |
| CAC | CAE | H9 | 119.7° | 119.6° |
| CAE | CAC | H10 | 120.1° | 119.6° |
| CAC | CAG | CAN | 119.8° | 119.8° |
| CAG | CAC | H10 | 120.1° | 119.5° |
| CAC | CAG | H11 | 120.1° | 120.2° |
| CAE | CAI | CAP | 119.7° | 119.7° |
| CAE | CAI | H8 | 120.1° | 120.1° |
| CAI | CAE | H9 | 119.6° | 119.6° |
| CAG | CAN | CAP | 120.7° | 119.1° |
| CAG | CAN | CAK | 119.2° | 121.0° |
| CAN | CAG | H11 | 120.1° | 120.1° |
| CAI | CAP | CAN | 119.4° | 119.7° |
| CAI | CAP | CAQ | 120.8° | 121.6° |
| CAP | CAI | H8 | 120.2° | 120.1° |
| CAP | CAN | CAK | 120.1° | 119.9° |
| CAN | CAP | CAQ | 119.8° | 118.7° |
| CAN | CAK | CAM | 120.9° | 121.4° |
| CAN | CAK | H12 | 119.5° | 119.3° |
| CAP | CAQ | CAJ | 120.3° | 121.6° |
| CAP | CAQ | CAO | 119.8° | 118.7° |
| CAK | CAM | CAO | 119.2° | 121.4° |
| CAK | CAM | CAL | 121.1° | 119.3° |
| CAM | CAK | H12 | 119.5° | 119.2° |
| CAJ | CAQ | CAO | 119.8° | 119.7° |
| CAQ | CAJ | CAF | 120.4° | 119.7° |
| CAQ | CAJ | H7 | 119.8° | 120.1° |
| CAQ | CAO | CAM | 120.2° | 119.8° |
| CAQ | CAO | CAH | 119.2° | 119.2° |
| OAA | CAB | CAL | 123.0° | 120.1° |
| OAA | CAB | H1 | 118.5° | 120.0° |
| CAJ | CAF | CAD | 120.0° | 120.7° |
| CAJ | CAF | H6 | 120.0° | 119.6° |
| CAF | CAJ | H7 | 119.8° | 120.2° |
| CAO | CAM | CAL | 119.7° | 119.3° |
| CAM | CAO | CAH | 120.6° | 121.0° |
| CAM | CAL | CAB | 116.9° | 109.5° |
| CAM | CAL | H2 | 107.6° | 109.5° |
| CAM | CAL | H3 | 107.6° | 109.5° |
| CAO | CAH | CAD | 120.7° | 119.7° |
| CAO | CAH | H4 | 119.7° | 120.2° |
| CAL | CAB | H1 | 118.5° | 120.0° |
| CAB | CAL | H2 | 107.6° | 109.5° |
| CAB | CAL | H3 | 107.6° | 109.4° |
| CAF | CAD | CAH | 119.9° | 120.9° |
| CAF | CAD | H5 | 120.1° | 119.5° |
| CAD | CAF | H6 | 120.0° | 119.6° |
| CAD | CAH | H4 | 119.6° | 120.1° |
| CAH | CAD | H5 | 120.0° | 119.5° |
| H2 | CAL | H3 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAE | CAC | CAG | H10 | 180.0° | 180.0° |
| CAC | CAE | CAI | H9 | 180.0° | 180.0° |
| CAE | CAC | CAG | CAN | 0.1° | 0.0° |
| CAC | CAE | CAI | CAP | 0.0° | 0.0° |
| CAC | CAE | CAI | H8 | 180.0° | 180.0° |
| CAE | CAC | CAG | H11 | 179.9° | 180.0° |
| CAG | CAC | CAE | CAI | 0.0° | 0.0° |
| CAC | CAG | CAN | H11 | 180.0° | 180.0° |
| CAC | CAG | CAN | CAP | 0.1° | 0.1° |
| CAC | CAG | CAN | CAK | 180.0° | 179.9° |
| CAG | CAC | CAE | H9 | 180.0° | 180.0° |
| CAE | CAI | CAP | H8 | 180.0° | 180.0° |
| CAE | CAI | CAP | CAN | 0.1° | 0.0° |
| CAE | CAI | CAP | CAQ | 180.0° | 180.0° |
| CAI | CAE | CAC | H10 | 180.0° | 180.0° |
| CAG | CAN | CAP | CAI | 0.1° | 0.1° |
| CAG | CAN | CAP | CAK | 179.9° | 179.9° |
| CAG | CAN | CAP | CAQ | 179.9° | 179.9° |
| CAG | CAN | CAK | CAM | 179.8° | 179.6° |
| CAN | CAG | CAC | H10 | 179.9° | 180.0° |
| CAG | CAN | CAK | H12 | 0.2° | 0.1° |
| CAI | CAP | CAN | CAQ | 180.0° | 180.0° |
| CAI | CAP | CAN | CAK | 180.0° | 179.9° |
| CAI | CAP | CAQ | CAJ | 0.0° | 0.0° |
| CAI | CAP | CAQ | CAO | 180.0° | 179.9° |
| CAP | CAI | CAE | H9 | 180.0° | 180.0° |
| CAP | CAN | CAK | CAM | 0.1° | 0.4° |
| CAN | CAP | CAQ | CAJ | 180.0° | 180.0° |
| CAN | CAP | CAQ | CAO | 0.0° | 0.1° |
| CAN | CAP | CAI | H8 | 179.9° | 180.0° |
| CAP | CAN | CAG | H11 | 179.8° | 179.9° |
| CAP | CAN | CAK | H12 | 179.9° | 179.9° |
| CAK | CAN | CAP | CAQ | 0.0° | 0.1° |
| CAN | CAK | CAM | H12 | 180.0° | 179.7° |
| CAN | CAK | CAM | CAO | 0.2° | 0.4° |
| CAN | CAK | CAM | CAL | 179.4° | 179.8° |
| CAK | CAN | CAG | H11 | 0.1° | 0.1° |
| CAP | CAQ | CAJ | CAO | 180.0° | 179.8° |
| CAP | CAQ | CAJ | CAF | 179.8° | 180.0° |
| CAP | CAQ | CAO | CAM | 0.1° | 0.1° |
| CAP | CAQ | CAO | CAH | 179.8° | 180.0° |
| CAP | CAQ | CAJ | H7 | 0.2° | 0.1° |
| CAQ | CAP | CAI | H8 | 0.1° | 0.0° |
| CAK | CAM | CAO | CAQ | 0.2° | 0.2° |
| CAK | CAM | CAO | CAL | 179.3° | 179.8° |
| CAK | CAM | CAO | CAH | 179.7° | 179.8° |
| CAK | CAM | CAL | CAB | 10.1° | 95.2° |
| CAK | CAM | CAL | H2 | 110.9° | 144.7° |
| CAK | CAM | CAL | H3 | 131.2° | 24.8° |
| CAQ | CAJ | CAF | H7 | 180.0° | 179.9° |
| CAJ | CAQ | CAO | CAM | 179.9° | 179.9° |
| CAJ | CAQ | CAO | CAH | 0.2° | 0.1° |
| CAQ | CAJ | CAF | CAD | 0.2° | 0.1° |
| CAQ | CAJ | CAF | H6 | 179.7° | 179.9° |
| CAO | CAQ | CAJ | CAF | 0.2° | 0.1° |
| CAQ | CAO | CAM | CAH | 179.9° | 179.9° |
| CAQ | CAO | CAM | CAL | 179.4° | 180.0° |
| CAQ | CAO | CAH | CAD | 0.2° | 0.0° |
| CAQ | CAO | CAH | H4 | 179.8° | 180.0° |
| CAO | CAQ | CAJ | H7 | 179.8° | 179.9° |
| OAA | CAB | CAL | CAM | 40.6° | 125.0° |
| OAA | CAB | CAL | H1 | 180.0° | 179.8° |
| OAA | CAB | CAL | H2 | 80.4° | 115.0° |
| OAA | CAB | CAL | H3 | 161.7° | 5.0° |
| CAJ | CAF | CAD | H6 | 180.0° | 180.0° |
| CAJ | CAF | CAD | CAH | 0.2° | 0.0° |
| CAJ | CAF | CAD | H5 | 179.8° | 179.9° |
| CAO | CAM | CAL | CAB | 170.6° | 85.0° |
| CAM | CAO | CAH | CAD | 180.0° | 180.0° |
| CAO | CAM | CAL | H2 | 68.3° | 35.1° |
| CAO | CAM | CAL | H3 | 49.5° | 155.0° |
| CAM | CAO | CAH | H4 | 0.0° | 0.0° |
| CAO | CAM | CAK | H12 | 179.8° | 179.8° |
| CAL | CAM | CAO | CAH | 0.5° | 0.0° |
| CAM | CAL | CAB | H2 | 121.1° | 120.0° |
| CAM | CAL | CAB | H3 | 121.1° | 120.0° |
| CAM | CAL | CAB | H1 | 139.3° | 54.8° |
| CAM | CAL | H2 | H3 | 116.6° | 120.0° |
| CAL | CAM | CAK | H12 | 0.6° | 0.0° |
| CAO | CAH | CAD | CAF | 0.2° | 0.0° |
| CAO | CAH | CAD | H4 | 180.0° | 180.0° |
| CAO | CAH | CAD | H5 | 179.8° | 179.9° |
| CAB | CAL | H2 | H3 | 116.6° | 120.0° |
| CAF | CAD | CAH | H5 | 180.0° | 179.9° |
| CAF | CAD | CAH | H4 | 179.8° | 179.9° |
| CAD | CAF | CAJ | H7 | 179.8° | 180.0° |
| CAH | CAD | CAF | H6 | 179.8° | 180.0° |
| H1 | CAB | CAL | H2 | 99.6° | 65.3° |
| H1 | CAB | CAL | H3 | 18.2° | 174.8° |
| H4 | CAH | CAD | H5 | 0.2° | 0.0° |
| H5 | CAD | CAF | H6 | 0.3° | 0.1° |
| H6 | CAF | CAJ | H7 | 0.3° | 0.0° |
| H8 | CAI | CAE | H9 | 0.0° | 0.0° |
| H9 | CAE | CAC | H10 | 0.0° | 0.0° |
| H10 | CAC | CAG | H11 | 0.1° | 0.0° |
