1V3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAR | CAQ | doub | 1.38Å | 1.40Å | Aromatic |
| CAR | CAP | sing | 1.38Å | 1.40Å | Aromatic |
| CAQ | CAO | sing | 1.38Å | 1.41Å | Aromatic |
| CAP | CAN | doub | 1.38Å | 1.40Å | Aromatic |
| CAO | CAH | doub | 1.40Å | 1.42Å | Aromatic |
| CAN | CAH | sing | 1.40Å | 1.41Å | Aromatic |
| CAH | CAA | sing | 1.48Å | 1.43Å | |
| CAA | OAE | sing | 1.34Å | 1.39Å | |
| CAA | CAB | doub | 1.36Å | 1.42Å | |
| OAE | CAF | sing | 1.35Å | 1.36Å | |
| CAB | CAD | sing | 1.41Å | 1.40Å | |
| CAF | CAJ | doub | 1.39Å | 1.39Å | Aromatic |
| CAF | CAC | sing | 1.40Å | 1.44Å | Aromatic |
| CAJ | CAL | sing | 1.38Å | 1.40Å | Aromatic |
| CAD | CAC | sing | 1.48Å | 1.38Å | |
| CAD | OAI | doub | 1.22Å | 1.23Å | |
| CAC | CAG | doub | 1.39Å | 1.39Å | Aromatic |
| CAL | CAK | doub | 1.39Å | 1.41Å | Aromatic |
| CAG | CAK | sing | 1.38Å | 1.42Å | Aromatic |
| CAK | CL1 | sing | 1.74Å | 1.59Å | |
| CAB | H1 | sing | 1.08Å | 1.08Å | |
| CAG | H2 | sing | 1.08Å | 1.08Å | |
| CAL | H3 | sing | 1.08Å | 1.08Å | |
| CAJ | H4 | sing | 1.08Å | 1.08Å | |
| CAN | H5 | sing | 1.08Å | 1.08Å | |
| CAP | H6 | sing | 1.08Å | 1.08Å | |
| CAR | H7 | sing | 1.08Å | 1.08Å | |
| CAQ | H8 | sing | 1.08Å | 1.08Å | |
| CAO | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAQ | CAR | CAP | 118.9° | 120.3° |
| CAR | CAQ | CAO | 120.0° | 120.2° |
| CAQ | CAR | H7 | 120.5° | 119.9° |
| CAR | CAQ | H8 | 120.0° | 119.9° |
| CAR | CAP | CAN | 121.3° | 120.1° |
| CAR | CAP | H6 | 119.4° | 120.0° |
| CAP | CAR | H7 | 120.6° | 119.8° |
| CAQ | CAO | CAH | 121.5° | 119.8° |
| CAO | CAQ | H8 | 120.0° | 119.9° |
| CAQ | CAO | H9 | 119.3° | 120.1° |
| CAP | CAN | CAH | 121.0° | 119.9° |
| CAP | CAN | H5 | 119.5° | 120.1° |
| CAN | CAP | H6 | 119.4° | 119.9° |
| CAO | CAH | CAN | 117.3° | 119.7° |
| CAO | CAH | CAA | 118.7° | 120.1° |
| CAH | CAO | H9 | 119.3° | 120.1° |
| CAN | CAH | CAA | 123.9° | 120.2° |
| CAH | CAN | H5 | 119.5° | 120.1° |
| CAH | CAA | OAE | 113.3° | 118.7° |
| CAH | CAA | CAB | 126.0° | 118.8° |
| OAE | CAA | CAB | 120.7° | 122.5° |
| CAA | OAE | CAF | 118.3° | 122.4° |
| CAA | CAB | CAD | 120.9° | 119.6° |
| CAA | CAB | H1 | 119.6° | 120.2° |
| OAE | CAF | CAJ | 116.8° | 120.9° |
| OAE | CAF | CAC | 119.6° | 119.8° |
| CAB | CAD | CAC | 116.3° | 117.4° |
| CAB | CAD | OAI | 123.0° | 121.4° |
| CAD | CAB | H1 | 119.6° | 120.3° |
| CAJ | CAF | CAC | 123.6° | 119.3° |
| CAF | CAJ | CAL | 117.7° | 120.0° |
| CAF | CAJ | H4 | 121.2° | 120.0° |
| CAF | CAC | CAD | 122.3° | 118.4° |
| CAF | CAC | CAG | 118.7° | 120.2° |
| CAJ | CAL | CAK | 118.7° | 120.7° |
| CAJ | CAL | H3 | 120.7° | 119.7° |
| CAL | CAJ | H4 | 121.1° | 120.0° |
| CAC | CAD | OAI | 120.3° | 121.3° |
| CAD | CAC | CAG | 118.7° | 121.4° |
| CAC | CAG | CAK | 117.0° | 119.6° |
| CAC | CAG | H2 | 121.5° | 120.2° |
| CAL | CAK | CAG | 124.2° | 120.3° |
| CAL | CAK | CL1 | 115.6° | 119.9° |
| CAK | CAL | H3 | 120.7° | 119.7° |
| CAG | CAK | CL1 | 120.2° | 119.8° |
| CAK | CAG | H2 | 121.5° | 120.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAQ | CAR | CAP | H7 | 180.0° | 179.9° |
| CAR | CAQ | CAO | H8 | 180.0° | 179.8° |
| CAQ | CAR | CAP | CAN | 1.3° | 0.0° |
| CAR | CAQ | CAO | CAH | 1.5° | 0.5° |
| CAQ | CAR | CAP | H6 | 178.8° | 180.0° |
| CAR | CAQ | CAO | H9 | 178.5° | 180.0° |
| CAP | CAR | CAQ | CAO | 0.3° | 0.2° |
| CAR | CAP | CAN | H6 | 180.0° | 180.0° |
| CAR | CAP | CAN | CAH | 1.8° | 0.0° |
| CAR | CAP | CAN | H5 | 178.2° | 179.9° |
| CAP | CAR | CAQ | H8 | 179.7° | 180.0° |
| CAQ | CAO | CAH | H9 | 180.0° | 179.5° |
| CAQ | CAO | CAH | CAN | 1.0° | 0.5° |
| CAQ | CAO | CAH | CAA | 179.2° | 179.8° |
| CAO | CAQ | CAR | H7 | 179.7° | 180.0° |
| CAP | CAN | CAH | CAO | 0.6° | 0.3° |
| CAP | CAN | CAH | H5 | 180.0° | 179.9° |
| CAP | CAN | CAH | CAA | 177.5° | 180.0° |
| CAN | CAP | CAR | H7 | 178.7° | 179.8° |
| CAO | CAH | CAN | CAA | 178.2° | 179.7° |
| CAO | CAH | CAA | OAE | 14.0° | 179.7° |
| CAO | CAH | CAA | CAB | 166.2° | 0.9° |
| CAO | CAH | CAN | H5 | 179.4° | 179.8° |
| CAH | CAO | CAQ | H8 | 178.5° | 179.7° |
| CAN | CAH | CAA | OAE | 167.9° | 0.0° |
| CAN | CAH | CAA | CAB | 11.9° | 179.4° |
| CAH | CAN | CAP | H6 | 178.3° | 180.0° |
| CAN | CAH | CAO | H9 | 179.0° | 180.0° |
| CAH | CAA | OAE | CAB | 179.8° | 179.3° |
| CAH | CAA | OAE | CAF | 168.1° | 180.0° |
| CAH | CAA | CAB | CAD | 179.9° | 179.9° |
| CAH | CAA | CAB | H1 | 0.1° | 0.4° |
| CAA | CAH | CAN | H5 | 2.5° | 0.1° |
| CAA | CAH | CAO | H9 | 0.7° | 0.3° |
| OAE | CAA | CAB | CAD | 0.1° | 0.6° |
| CAA | OAE | CAF | CAJ | 167.0° | 179.6° |
| CAA | OAE | CAF | CAC | 13.2° | 0.4° |
| OAE | CAA | CAB | H1 | 179.9° | 179.7° |
| CAB | CAA | OAE | CAF | 12.1° | 0.7° |
| CAA | CAB | CAD | H1 | 180.0° | 179.7° |
| CAA | CAB | CAD | CAC | 10.2° | 0.3° |
| CAA | CAB | CAD | OAI | 177.0° | 179.7° |
| OAE | CAF | CAJ | CAC | 179.8° | 180.0° |
| OAE | CAF | CAJ | CAL | 178.1° | 180.0° |
| OAE | CAF | CAC | CAD | 2.7° | 0.0° |
| OAE | CAF | CAC | CAG | 176.0° | 180.0° |
| OAE | CAF | CAJ | H4 | 1.9° | 0.0° |
| CAB | CAD | CAC | CAF | 9.0° | 0.0° |
| CAB | CAD | CAC | OAI | 173.0° | 180.0° |
| CAB | CAD | CAC | CAG | 164.3° | 180.0° |
| CAF | CAJ | CAL | H4 | 180.0° | 180.0° |
| CAJ | CAF | CAC | CAD | 177.5° | 180.0° |
| CAJ | CAF | CAC | CAG | 4.3° | 0.0° |
| CAF | CAJ | CAL | CAK | 0.7° | 0.0° |
| CAF | CAJ | CAL | H3 | 179.3° | 180.0° |
| CAC | CAF | CAJ | CAL | 2.1° | 0.0° |
| CAF | CAC | CAD | CAG | 173.3° | 180.0° |
| CAF | CAC | CAD | OAI | 178.0° | 180.0° |
| CAF | CAC | CAG | CAK | 3.3° | 0.1° |
| CAF | CAC | CAG | H2 | 176.7° | 180.0° |
| CAC | CAF | CAJ | H4 | 177.9° | 180.0° |
| CAJ | CAL | CAK | H3 | 180.0° | 180.0° |
| CAJ | CAL | CAK | CAG | 1.5° | 0.0° |
| CAJ | CAL | CAK | CL1 | 178.7° | 180.0° |
| CAD | CAC | CAG | CAK | 176.8° | 179.9° |
| CAC | CAD | CAB | H1 | 169.9° | 180.0° |
| CAD | CAC | CAG | H2 | 3.2° | 0.0° |
| OAI | CAD | CAC | CAG | 8.8° | 0.0° |
| OAI | CAD | CAB | H1 | 3.0° | 0.0° |
| CAC | CAG | CAK | CAL | 0.6° | 0.1° |
| CAC | CAG | CAK | H2 | 180.0° | 179.9° |
| CAC | CAG | CAK | CL1 | 179.1° | 180.0° |
| CAL | CAK | CAG | CL1 | 179.8° | 179.9° |
| CAL | CAK | CAG | H2 | 179.4° | 180.0° |
| CAK | CAL | CAJ | H4 | 179.3° | 180.0° |
| CAG | CAK | CAL | H3 | 178.5° | 180.0° |
| CL1 | CAK | CAG | H2 | 0.8° | 0.0° |
| CL1 | CAK | CAL | H3 | 1.3° | 0.0° |
| H3 | CAL | CAJ | H4 | 0.7° | 0.0° |
| H5 | CAN | CAP | H6 | 1.7° | 0.0° |
| H6 | CAP | CAR | H7 | 1.2° | 0.2° |
| H7 | CAR | CAQ | H8 | 0.3° | 0.2° |
| H8 | CAQ | CAO | H9 | 1.5° | 0.2° |
