3M4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAJ | CAA | sing | 1.53Å | 1.57Å | |
| CAA | HAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAB | sing | 1.09Å | 1.10Å | |
| CAC | CAB | doub | 1.38Å | 1.39Å | Aromatic |
| CAF | CAB | sing | 1.38Å | 1.38Å | Aromatic |
| CAB | HAB | sing | 1.08Å | 1.08Å | |
| CAG | CAC | sing | 1.38Å | 1.39Å | Aromatic |
| CAC | HAC | sing | 1.08Å | 1.08Å | |
| NAK | CAD | doub | 1.32Å | 1.26Å | Aromatic |
| CAD | CAH | sing | 1.38Å | 1.40Å | Aromatic |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| NAK | CAE | sing | 1.32Å | 1.34Å | Aromatic |
| CAE | CAI | doub | 1.38Å | 1.40Å | Aromatic |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAQ | CAF | doub | 1.39Å | 1.38Å | Aromatic |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAS | CAG | doub | 1.40Å | 1.38Å | Aromatic |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAH | CAP | doub | 1.40Å | 1.39Å | Aromatic |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAI | CAP | sing | 1.40Å | 1.35Å | Aromatic |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAJ | OAN | sing | 1.43Å | 1.40Å | |
| CAJ | HAJ | sing | 1.09Å | 1.10Å | |
| CAJ | HAJA | sing | 1.09Å | 1.10Å | |
| CAR | NAL | doub | 1.31Å | 1.34Å | Aromatic |
| NAL | OAO | sing | 1.21Å | 1.37Å | Aromatic |
| CAR | NAM | sing | 1.35Å | 1.30Å | Aromatic |
| NAM | CAT | doub | 1.32Å | 1.30Å | Aromatic |
| OAN | CAQ | sing | 1.36Å | 1.35Å | |
| OAO | CAT | sing | 1.34Å | 1.36Å | Aromatic |
| CAP | CAR | sing | 1.48Å | 1.36Å | Aromatic |
| CAS | CAQ | sing | 1.40Å | 1.37Å | Aromatic |
| CAT | CAS | sing | 1.48Å | 1.36Å | Aromatic |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAJ | CAA | HAA | 109.5° | 109.5° |
| CAJ | CAA | HAAA | 109.5° | 109.5° |
| CAJ | CAA | HAAB | 109.4° | 109.4° |
| CAA | CAJ | OAN | 97.6° | 109.5° |
| CAA | CAJ | HAJ | 113.7° | 109.5° |
| CAA | CAJ | HAJA | 113.6° | 109.5° |
| HAA | CAA | HAAA | 109.5° | 109.5° |
| HAA | CAA | HAAB | 109.4° | 109.5° |
| HAAA | CAA | HAAB | 109.5° | 109.5° |
| CAC | CAB | CAF | 120.9° | 120.3° |
| CAC | CAB | HAB | 119.5° | 119.8° |
| CAB | CAC | CAG | 116.4° | 120.3° |
| CAB | CAC | HAC | 121.8° | 119.9° |
| CAF | CAB | HAB | 119.6° | 119.8° |
| CAB | CAF | CAQ | 122.2° | 120.1° |
| CAB | CAF | HAF | 118.9° | 119.9° |
| CAG | CAC | HAC | 121.8° | 119.8° |
| CAC | CAG | CAS | 121.9° | 119.9° |
| CAC | CAG | HAG | 119.0° | 120.0° |
| NAK | CAD | CAH | 117.3° | 120.9° |
| NAK | CAD | HAD | 121.4° | 119.6° |
| CAD | NAK | CAE | 116.8° | 122.0° |
| CAH | CAD | HAD | 121.3° | 119.5° |
| CAD | CAH | CAP | 124.9° | 119.0° |
| CAD | CAH | HAH | 117.6° | 120.5° |
| NAK | CAE | CAI | 131.1° | 120.9° |
| NAK | CAE | HAE | 114.4° | 119.6° |
| CAI | CAE | HAE | 114.4° | 119.5° |
| CAE | CAI | CAP | 110.7° | 119.0° |
| CAE | CAI | HAI | 124.7° | 120.5° |
| CAQ | CAF | HAF | 118.9° | 120.0° |
| CAF | CAQ | OAN | 115.9° | 120.2° |
| CAF | CAQ | CAS | 117.1° | 119.7° |
| CAS | CAG | HAG | 119.1° | 120.1° |
| CAG | CAS | CAQ | 121.4° | 119.7° |
| CAG | CAS | CAT | 114.8° | 120.2° |
| CAP | CAH | HAH | 117.6° | 120.5° |
| CAH | CAP | CAI | 118.9° | 118.2° |
| CAH | CAP | CAR | 128.2° | 120.9° |
| CAP | CAI | HAI | 124.7° | 120.5° |
| CAI | CAP | CAR | 112.7° | 120.9° |
| OAN | CAJ | HAJ | 113.6° | 109.4° |
| OAN | CAJ | HAJA | 113.6° | 109.5° |
| CAJ | OAN | CAQ | 131.1° | 117.0° |
| HAJ | CAJ | HAJA | 105.0° | 109.4° |
| CAR | NAL | OAO | 106.1° | 110.4° |
| NAL | CAR | NAM | 111.7° | 107.4° |
| NAL | CAR | CAP | 129.6° | 126.3° |
| NAL | OAO | CAT | 104.5° | 109.9° |
| CAR | NAM | CAT | 106.2° | 105.5° |
| NAM | CAR | CAP | 118.1° | 126.3° |
| NAM | CAT | OAO | 111.2° | 106.8° |
| NAM | CAT | CAS | 122.2° | 126.6° |
| OAN | CAQ | CAS | 126.9° | 120.2° |
| OAO | CAT | CAS | 126.5° | 126.6° |
| CAQ | CAS | CAT | 123.7° | 120.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAJ | CAA | HAA | HAAA | 120.0° | 120.0° |
| CAJ | CAA | HAA | HAAB | 119.9° | 120.0° |
| CAJ | CAA | HAAA | HAAB | 120.0° | 119.9° |
| CAA | CAJ | OAN | HAJ | 120.0° | 120.0° |
| CAA | CAJ | OAN | HAJA | 120.0° | 120.1° |
| CAA | CAJ | HAJ | HAJA | 124.8° | 120.0° |
| CAA | CAJ | OAN | CAQ | 170.2° | 180.0° |
| HAA | CAA | HAAA | HAAB | 120.0° | 120.0° |
| HAA | CAA | CAJ | OAN | 180.0° | 180.0° |
| HAA | CAA | CAJ | HAJ | 60.0° | 60.0° |
| HAA | CAA | CAJ | HAJA | 60.0° | 60.0° |
| HAAA | CAA | CAJ | OAN | 60.0° | 59.9° |
| HAAA | CAA | CAJ | HAJ | 60.0° | 60.0° |
| HAAA | CAA | CAJ | HAJA | 180.0° | 180.0° |
| HAAB | CAA | CAJ | OAN | 60.0° | 60.0° |
| HAAB | CAA | CAJ | HAJ | 180.0° | 180.0° |
| HAAB | CAA | CAJ | HAJA | 60.0° | 60.0° |
| CAC | CAB | CAF | HAB | 180.0° | 179.7° |
| CAB | CAC | CAG | HAC | 180.0° | 180.0° |
| CAC | CAB | CAF | CAQ | 1.6° | 0.3° |
| CAC | CAB | CAF | HAF | 178.4° | 179.7° |
| CAB | CAC | CAG | CAS | 0.4° | 0.0° |
| CAB | CAC | CAG | HAG | 179.6° | 180.0° |
| CAF | CAB | CAC | CAG | 0.6° | 0.3° |
| CAF | CAB | CAC | HAC | 179.3° | 179.7° |
| CAB | CAF | CAQ | HAF | 180.0° | 180.0° |
| CAB | CAF | CAQ | OAN | 180.0° | 180.0° |
| CAB | CAF | CAQ | CAS | 1.4° | 0.0° |
| HAB | CAB | CAC | CAG | 179.3° | 179.9° |
| HAB | CAB | CAC | HAC | 0.7° | 0.1° |
| HAB | CAB | CAF | CAQ | 178.4° | 179.9° |
| HAB | CAB | CAF | HAF | 1.6° | 0.0° |
| CAC | CAG | CAS | HAG | 180.0° | 180.0° |
| CAC | CAG | CAS | CAQ | 0.5° | 0.3° |
| CAC | CAG | CAS | CAT | 179.2° | 180.0° |
| HAC | CAC | CAG | CAS | 179.6° | 180.0° |
| HAC | CAC | CAG | HAG | 0.4° | 0.0° |
| NAK | CAD | CAH | HAD | 180.0° | 179.7° |
| CAD | NAK | CAE | CAI | 6.9° | 0.6° |
| CAD | NAK | CAE | HAE | 173.1° | 179.7° |
| NAK | CAD | CAH | CAP | 0.5° | 0.3° |
| NAK | CAD | CAH | HAH | 179.5° | 179.7° |
| CAH | CAD | NAK | CAE | 3.0° | 0.0° |
| CAD | CAH | CAP | HAH | 180.0° | 180.0° |
| CAD | CAH | CAP | CAI | 1.1° | 0.0° |
| CAD | CAH | CAP | CAR | 176.5° | 180.0° |
| HAD | CAD | NAK | CAE | 177.0° | 179.7° |
| HAD | CAD | CAH | CAP | 179.5° | 180.0° |
| HAD | CAD | CAH | HAH | 0.5° | 0.0° |
| NAK | CAE | CAI | HAE | 180.0° | 179.1° |
| NAK | CAE | CAI | CAP | 6.0° | 0.8° |
| NAK | CAE | CAI | HAI | 174.0° | 179.2° |
| CAE | CAI | CAP | CAH | 1.6° | 0.5° |
| CAE | CAI | CAP | HAI | 180.0° | 180.0° |
| CAE | CAI | CAP | CAR | 174.4° | 179.5° |
| HAE | CAE | CAI | CAP | 174.0° | 180.0° |
| HAE | CAE | CAI | HAI | 6.0° | 0.0° |
| CAF | CAQ | CAS | CAG | 0.3° | 0.3° |
| CAF | CAQ | OAN | CAJ | 170.4° | 0.0° |
| CAF | CAQ | OAN | CAS | 178.5° | 180.0° |
| CAF | CAQ | CAS | CAT | 178.2° | 180.0° |
| HAF | CAF | CAQ | OAN | 0.0° | 0.1° |
| HAF | CAF | CAQ | CAS | 178.6° | 180.0° |
| CAG | CAS | CAT | NAM | 26.8° | 0.0° |
| CAG | CAS | CAQ | OAN | 178.8° | 179.8° |
| CAG | CAS | CAT | OAO | 149.2° | 180.0° |
| CAG | CAS | CAQ | CAT | 178.6° | 179.8° |
| HAG | CAG | CAS | CAQ | 179.4° | 179.7° |
| HAG | CAG | CAS | CAT | 0.8° | 0.0° |
| CAH | CAP | CAI | CAR | 176.1° | 180.0° |
| CAH | CAP | CAI | HAI | 178.4° | 179.5° |
| CAH | CAP | CAR | NAL | 137.0° | 0.0° |
| CAH | CAP | CAR | NAM | 52.5° | 180.0° |
| HAH | CAH | CAP | CAI | 178.9° | 180.0° |
| HAH | CAH | CAP | CAR | 3.5° | 0.0° |
| CAI | CAP | CAR | NAL | 47.4° | 180.0° |
| CAI | CAP | CAR | NAM | 123.1° | 0.0° |
| HAI | CAI | CAP | CAR | 5.6° | 0.5° |
| OAN | CAJ | HAJ | HAJA | 124.8° | 119.9° |
| CAJ | OAN | CAQ | CAS | 11.1° | 180.0° |
| HAJ | CAJ | OAN | CAQ | 50.2° | 60.0° |
| HAJA | CAJ | OAN | CAQ | 69.8° | 59.9° |
| NAL | CAR | NAM | CAP | 172.1° | 180.0° |
| NAL | CAR | NAM | CAT | 5.0° | 0.0° |
| CAR | NAL | OAO | CAT | 1.7° | 0.0° |
| OAO | NAL | CAR | NAM | 4.2° | 0.0° |
| NAL | OAO | CAT | NAM | 1.3° | 0.0° |
| OAO | NAL | CAR | CAP | 175.2° | 180.0° |
| NAL | OAO | CAT | CAS | 177.6° | 180.0° |
| CAR | NAM | CAT | OAO | 3.8° | 0.0° |
| CAR | NAM | CAT | CAS | 179.7° | 180.0° |
| NAM | CAT | OAO | CAS | 176.3° | 180.0° |
| CAT | NAM | CAR | CAP | 177.2° | 180.0° |
| NAM | CAT | CAS | CAQ | 154.6° | 179.7° |
| OAN | CAQ | CAS | CAT | 0.2° | 0.0° |
| OAO | CAT | CAS | CAQ | 29.5° | 0.2° |
