3M3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | CAO | sing | 1.51Å | 1.54Å | |
| CAA | HAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAB | sing | 1.09Å | 1.10Å | |
| CAB | CAP | sing | 1.51Å | 1.53Å | |
| CAB | HAB | sing | 1.09Å | 1.10Å | |
| CAB | HABA | sing | 1.09Å | 1.10Å | |
| CAB | HABB | sing | 1.09Å | 1.10Å | |
| CAN | FAC | sing | 1.35Å | 1.35Å | |
| CAD | CAE | doub | 1.38Å | 1.39Å | Aromatic |
| CAD | CAF | sing | 1.38Å | 1.38Å | Aromatic |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAE | CAG | sing | 1.38Å | 1.39Å | Aromatic |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAF | CAN | doub | 1.38Å | 1.41Å | Aromatic |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAG | CAQ | doub | 1.39Å | 1.37Å | Aromatic |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAI | CAH | sing | 1.53Å | 1.54Å | |
| CAH | CAJ | sing | 1.53Å | 1.51Å | |
| CAH | HAH | sing | 1.09Å | 1.10Å | |
| CAH | HAHA | sing | 1.09Å | 1.10Å | |
| OAM | CAI | sing | 1.43Å | 1.37Å | |
| CAI | HAI | sing | 1.09Å | 1.10Å | |
| CAI | HAIA | sing | 1.09Å | 1.10Å | |
| CAJ | CAR | sing | 1.51Å | 1.53Å | |
| CAJ | HAJ | sing | 1.09Å | 1.10Å | |
| CAJ | HAJA | sing | 1.09Å | 1.10Å | |
| CAO | NAK | sing | 1.35Å | 1.34Å | Aromatic |
| NAL | NAK | sing | 1.40Å | 1.28Å | Aromatic |
| CAP | NAL | doub | 1.31Å | 1.34Å | Aromatic |
| CAQ | OAM | sing | 1.36Å | 1.39Å | |
| CAN | CAQ | sing | 1.39Å | 1.40Å | Aromatic |
| CAR | CAO | doub | 1.35Å | 1.39Å | Aromatic |
| CAR | CAP | sing | 1.40Å | 1.39Å | Aromatic |
| NAK | HNAK | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAO | CAA | HAA | 109.5° | 109.4° |
| CAO | CAA | HAAA | 109.4° | 109.5° |
| CAO | CAA | HAAB | 109.4° | 109.5° |
| CAA | CAO | NAK | 125.3° | 126.1° |
| CAA | CAO | CAR | 124.7° | 126.1° |
| HAA | CAA | HAAA | 109.5° | 109.5° |
| HAA | CAA | HAAB | 109.5° | 109.5° |
| HAAA | CAA | HAAB | 109.5° | 109.5° |
| CAP | CAB | HAB | 109.5° | 109.5° |
| CAP | CAB | HABA | 109.5° | 109.5° |
| CAP | CAB | HABB | 109.4° | 109.5° |
| CAB | CAP | NAL | 125.7° | 125.9° |
| CAB | CAP | CAR | 123.4° | 125.9° |
| HAB | CAB | HABA | 109.4° | 109.5° |
| HAB | CAB | HABB | 109.5° | 109.5° |
| HABA | CAB | HABB | 109.5° | 109.5° |
| FAC | CAN | CAF | 117.5° | 120.1° |
| FAC | CAN | CAQ | 122.0° | 120.0° |
| CAE | CAD | CAF | 121.1° | 120.1° |
| CAE | CAD | HAD | 119.5° | 119.9° |
| CAD | CAE | CAG | 118.5° | 120.1° |
| CAD | CAE | HAE | 120.8° | 119.9° |
| CAF | CAD | HAD | 119.5° | 119.9° |
| CAD | CAF | CAN | 119.2° | 120.0° |
| CAD | CAF | HAF | 120.4° | 120.0° |
| CAG | CAE | HAE | 120.7° | 120.0° |
| CAE | CAG | CAQ | 122.2° | 120.0° |
| CAE | CAG | HAG | 118.9° | 120.0° |
| CAN | CAF | HAF | 120.4° | 120.0° |
| CAF | CAN | CAQ | 120.5° | 119.9° |
| CAQ | CAG | HAG | 118.9° | 120.0° |
| CAG | CAQ | OAM | 115.5° | 120.1° |
| CAG | CAQ | CAN | 118.4° | 119.8° |
| CAI | CAH | CAJ | 113.4° | 109.4° |
| CAI | CAH | HAH | 108.2° | 109.5° |
| CAI | CAH | HAHA | 108.2° | 109.4° |
| CAH | CAI | OAM | 98.3° | 109.4° |
| CAH | CAI | HAI | 113.4° | 109.5° |
| CAH | CAI | HAIA | 113.4° | 109.5° |
| CAJ | CAH | HAH | 108.2° | 109.5° |
| CAJ | CAH | HAHA | 108.2° | 109.5° |
| CAH | CAJ | CAR | 108.0° | 109.5° |
| CAH | CAJ | HAJ | 110.0° | 109.5° |
| CAH | CAJ | HAJA | 110.0° | 109.5° |
| HAH | CAH | HAHA | 110.7° | 109.5° |
| OAM | CAI | HAI | 113.4° | 109.4° |
| OAM | CAI | HAIA | 113.4° | 109.5° |
| CAI | OAM | CAQ | 116.9° | 117.0° |
| HAI | CAI | HAIA | 105.3° | 109.5° |
| CAR | CAJ | HAJ | 110.0° | 109.5° |
| CAR | CAJ | HAJA | 110.0° | 109.4° |
| CAJ | CAR | CAO | 130.7° | 126.0° |
| CAJ | CAR | CAP | 127.9° | 126.1° |
| HAJ | CAJ | HAJA | 109.0° | 109.5° |
| CAO | NAK | NAL | 109.7° | 107.9° |
| NAK | CAO | CAR | 110.0° | 107.7° |
| CAO | NAK | HNAK | 125.2° | 126.1° |
| NAK | NAL | CAP | 108.1° | 108.2° |
| NAL | NAK | HNAK | 125.1° | 126.0° |
| NAL | CAP | CAR | 110.9° | 108.2° |
| OAM | CAQ | CAN | 126.0° | 120.1° |
| CAO | CAR | CAP | 101.4° | 107.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAO | CAA | HAA | HAAA | 120.0° | 120.0° |
| CAO | CAA | HAA | HAAB | 120.0° | 120.0° |
| CAO | CAA | HAAA | HAAB | 120.0° | 120.0° |
| CAA | CAO | CAR | CAJ | 0.7° | 0.1° |
| CAA | CAO | NAK | CAR | 179.4° | 179.9° |
| CAA | CAO | NAK | NAL | 179.5° | 179.7° |
| CAA | CAO | CAR | CAP | 179.7° | 179.8° |
| CAA | CAO | NAK | HNAK | 0.4° | 0.1° |
| HAA | CAA | HAAA | HAAB | 120.0° | 120.0° |
| HAA | CAA | CAO | NAK | 90.4° | 90.0° |
| HAA | CAA | CAO | CAR | 90.4° | 90.0° |
| HAAA | CAA | CAO | NAK | 149.6° | 150.0° |
| HAAA | CAA | CAO | CAR | 29.6° | 29.9° |
| HAAB | CAA | CAO | NAK | 29.6° | 30.0° |
| HAAB | CAA | CAO | CAR | 149.6° | 150.0° |
| CAP | CAB | HAB | HABA | 120.0° | 120.0° |
| CAP | CAB | HAB | HABB | 120.0° | 120.0° |
| CAP | CAB | HABA | HABB | 120.0° | 120.0° |
| CAB | CAP | CAR | CAJ | 0.4° | 0.0° |
| CAB | CAP | NAL | NAK | 180.0° | 180.0° |
| CAB | CAP | NAL | CAR | 179.9° | 179.9° |
| CAB | CAP | CAR | CAO | 179.3° | 179.9° |
| HAB | CAB | HABA | HABB | 120.0° | 120.0° |
| HAB | CAB | CAP | NAL | 0.0° | 90.0° |
| HAB | CAB | CAP | CAR | 179.9° | 89.8° |
| HABA | CAB | CAP | NAL | 120.0° | 150.0° |
| HABA | CAB | CAP | CAR | 60.1° | 30.2° |
| HABB | CAB | CAP | NAL | 120.0° | 30.0° |
| HABB | CAB | CAP | CAR | 59.9° | 150.2° |
| FAC | CAN | CAF | CAD | 178.4° | 180.0° |
| FAC | CAN | CAF | CAQ | 179.4° | 180.0° |
| FAC | CAN | CAF | HAF | 1.6° | 0.0° |
| FAC | CAN | CAQ | CAG | 178.2° | 179.9° |
| FAC | CAN | CAQ | OAM | 0.8° | 0.0° |
| CAE | CAD | CAF | HAD | 180.0° | 179.7° |
| CAD | CAE | CAG | HAE | 180.0° | 179.9° |
| CAE | CAD | CAF | CAN | 1.2° | 0.0° |
| CAE | CAD | CAF | HAF | 178.9° | 180.0° |
| CAD | CAE | CAG | CAQ | 1.5° | 0.1° |
| CAD | CAE | CAG | HAG | 178.5° | 180.0° |
| CAF | CAD | CAE | CAG | 1.4° | 0.0° |
| CAF | CAD | CAE | HAE | 178.6° | 180.0° |
| CAD | CAF | CAN | HAF | 180.0° | 180.0° |
| CAD | CAF | CAN | CAQ | 1.1° | 0.0° |
| HAD | CAD | CAE | CAG | 178.6° | 179.7° |
| HAD | CAD | CAE | HAE | 1.4° | 0.3° |
| HAD | CAD | CAF | CAN | 178.8° | 179.7° |
| HAD | CAD | CAF | HAF | 1.2° | 0.3° |
| CAE | CAG | CAQ | HAG | 180.0° | 179.9° |
| CAE | CAG | CAQ | OAM | 179.1° | 180.0° |
| CAE | CAG | CAQ | CAN | 1.4° | 0.1° |
| HAE | CAE | CAG | CAQ | 178.5° | 180.0° |
| HAE | CAE | CAG | HAG | 1.5° | 0.1° |
| CAF | CAN | CAQ | CAG | 1.2° | 0.1° |
| CAF | CAN | CAQ | OAM | 178.6° | 180.0° |
| HAF | CAF | CAN | CAQ | 179.0° | 179.9° |
| CAG | CAQ | OAM | CAI | 154.8° | 0.1° |
| CAG | CAQ | OAM | CAN | 177.5° | 179.9° |
| HAG | CAG | CAQ | OAM | 0.9° | 0.1° |
| HAG | CAG | CAQ | CAN | 178.6° | 180.0° |
| CAI | CAH | CAJ | HAH | 120.0° | 120.0° |
| CAI | CAH | CAJ | HAHA | 120.0° | 119.9° |
| CAI | CAH | HAH | HAHA | 118.4° | 120.0° |
| CAH | CAI | OAM | HAI | 120.0° | 120.0° |
| CAH | CAI | OAM | HAIA | 120.0° | 120.0° |
| CAH | CAI | HAI | HAIA | 124.5° | 120.1° |
| CAI | CAH | CAJ | CAR | 118.7° | 180.0° |
| CAI | CAH | CAJ | HAJ | 1.2° | 60.0° |
| CAI | CAH | CAJ | HAJA | 121.3° | 60.1° |
| CAH | CAI | OAM | CAQ | 139.4° | 180.0° |
| CAJ | CAH | HAH | HAHA | 118.4° | 120.0° |
| CAJ | CAH | CAI | OAM | 80.1° | 180.0° |
| CAJ | CAH | CAI | HAI | 39.9° | 60.1° |
| CAJ | CAH | CAI | HAIA | 159.9° | 60.0° |
| CAH | CAJ | CAR | HAJ | 120.0° | 120.0° |
| CAH | CAJ | CAR | HAJA | 120.0° | 120.0° |
| CAH | CAJ | HAJ | HAJA | 120.6° | 120.0° |
| CAH | CAJ | CAR | CAO | 86.2° | 90.0° |
| CAH | CAJ | CAR | CAP | 95.2° | 90.2° |
| HAH | CAH | CAI | OAM | 40.0° | 60.0° |
| HAH | CAH | CAI | HAI | 160.0° | 59.9° |
| HAH | CAH | CAI | HAIA | 80.1° | 180.0° |
| HAH | CAH | CAJ | CAR | 121.3° | 60.0° |
| HAH | CAH | CAJ | HAJ | 118.8° | 180.0° |
| HAH | CAH | CAJ | HAJA | 1.3° | 59.9° |
| HAHA | CAH | CAI | OAM | 159.9° | 60.1° |
| HAHA | CAH | CAI | HAI | 80.1° | 180.0° |
| HAHA | CAH | CAI | HAIA | 39.9° | 59.9° |
| HAHA | CAH | CAJ | CAR | 1.3° | 60.0° |
| HAHA | CAH | CAJ | HAJ | 121.3° | 59.9° |
| HAHA | CAH | CAJ | HAJA | 118.7° | NaN° |
| OAM | CAI | HAI | HAIA | 124.5° | 120.0° |
| CAI | OAM | CAQ | CAN | 22.6° | 179.9° |
| HAI | CAI | OAM | CAQ | 100.6° | 60.0° |
| HAIA | CAI | OAM | CAQ | 19.4° | 60.0° |
| CAR | CAJ | HAJ | HAJA | 120.6° | 120.0° |
| CAJ | CAR | CAO | NAK | 179.9° | 180.0° |
| CAJ | CAR | CAP | NAL | 179.5° | 179.9° |
| CAJ | CAR | CAO | CAP | 178.9° | 179.9° |
| HAJ | CAJ | CAR | CAO | 153.8° | 30.0° |
| HAJ | CAJ | CAR | CAP | 24.8° | 149.8° |
| HAJA | CAJ | CAR | CAO | 33.8° | 150.0° |
| HAJA | CAJ | CAR | CAP | 144.8° | 29.8° |
| CAO | NAK | NAL | HNAK | 180.0° | 179.8° |
| CAO | NAK | NAL | CAP | 0.7° | 0.2° |
| NAK | CAO | CAR | CAP | 1.0° | 0.1° |
| NAL | NAK | CAO | CAR | 1.1° | 0.2° |
| NAK | NAL | CAP | CAR | 0.1° | 0.2° |
| NAL | CAP | CAR | CAO | 0.5° | 0.0° |
| CAP | NAL | NAK | HNAK | 179.3° | 180.0° |
| CAR | CAO | NAK | HNAK | 178.9° | 180.0° |
