SM3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAF | CAC | sing | 1.38Å | 1.43Å | Aromatic |
| CAF | CAE | doub | 1.35Å | 1.40Å | Aromatic |
| CAF | HAF | sing | 1.08Å | 1.10Å | |
| CAC | CAB | doub | 1.35Å | 1.35Å | Aromatic |
| CAC | HAC | sing | 1.08Å | 1.10Å | |
| CAB | SAD | sing | 1.78Å | 1.70Å | Aromatic |
| CAB | HAB | sing | 1.08Å | 1.10Å | |
| SAD | CAE | sing | 1.79Å | 1.72Å | Aromatic |
| CAE | CAG | sing | 1.51Å | 1.52Å | |
| CAG | CAH | sing | 1.51Å | 1.54Å | |
| CAG | HAG1 | sing | 1.09Å | 1.12Å | |
| CAG | HAG2 | sing | 1.09Å | 1.11Å | |
| CAH | OAI | doub | 1.21Å | 1.24Å | |
| CAH | NAJ | sing | 1.35Å | 1.35Å | |
| NAJ | CAK | sing | 1.46Å | 1.45Å | |
| NAJ | HAJ | sing | 0.97Å | 1.02Å | |
| CAK | B | sing | 1.57Å | 1.57Å | |
| CAK | CAL | sing | 1.51Å | 1.58Å | |
| CAK | HAK | sing | 1.09Å | 1.12Å | |
| B | OAT | sing | 1.42Å | 1.48Å | |
| B | OAO | sing | 1.42Å | 1.45Å | |
| OAT | HAT | sing | 0.97Å | 0.95Å | |
| OAO | HAO | sing | 0.97Å | 0.95Å | |
| CAL | CAQ | doub | 1.38Å | 1.43Å | Aromatic |
| CAL | CAM | sing | 1.38Å | 1.44Å | Aromatic |
| CAQ | CAR | sing | 1.38Å | 1.42Å | Aromatic |
| CAQ | HAQ | sing | 1.08Å | 1.10Å | |
| CAM | CAN | doub | 1.38Å | 1.43Å | Aromatic |
| CAM | HAM | sing | 1.08Å | 1.10Å | |
| CAN | CAS | sing | 1.38Å | 1.42Å | Aromatic |
| CAN | HAN | sing | 1.08Å | 1.10Å | |
| CAS | CAR | doub | 1.38Å | 1.42Å | Aromatic |
| CAS | HAS | sing | 1.08Å | 1.10Å | |
| CAR | HAR | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAC | CAF | CAE | 111.0° | 119.0° |
| CAC | CAF | HAF | 125.5° | 120.5° |
| CAF | CAC | CAB | 113.2° | 119.0° |
| CAF | CAC | HAC | 125.8° | 120.5° |
| CAE | CAF | HAF | 123.6° | 120.5° |
| CAF | CAE | SAD | 111.3° | 101.9° |
| CAF | CAE | CAG | 129.5° | 129.0° |
| CAB | CAC | HAC | 121.1° | 120.5° |
| CAC | CAB | SAD | 112.4° | 101.9° |
| CAC | CAB | HAB | 114.1° | 129.0° |
| SAD | CAB | HAB | 133.5° | 129.0° |
| CAB | SAD | CAE | 92.2° | 98.1° |
| SAD | CAE | CAG | 119.2° | 129.0° |
| CAE | CAG | CAH | 110.0° | 109.5° |
| CAE | CAG | HAG1 | 112.0° | 109.4° |
| CAE | CAG | HAG2 | 112.0° | 109.4° |
| CAH | CAG | HAG1 | 112.0° | 109.5° |
| CAH | CAG | HAG2 | 112.0° | 109.5° |
| CAG | CAH | OAI | 120.9° | 120.0° |
| CAG | CAH | NAJ | 116.2° | 120.1° |
| HAG1 | CAG | HAG2 | 98.4° | 109.5° |
| OAI | CAH | NAJ | 122.9° | 120.0° |
| CAH | NAJ | CAK | 126.9° | 120.1° |
| CAH | NAJ | HAJ | 112.3° | 119.9° |
| CAK | NAJ | HAJ | 120.8° | 120.0° |
| NAJ | CAK | B | 109.1° | 109.4° |
| NAJ | CAK | CAL | 111.4° | 109.5° |
| NAJ | CAK | HAK | 110.5° | 109.5° |
| B | CAK | CAL | 114.8° | 109.5° |
| B | CAK | HAK | 106.7° | 109.5° |
| CAK | B | OAT | 110.1° | 120.0° |
| CAK | B | OAO | 111.2° | 120.0° |
| CAL | CAK | HAK | 104.2° | 109.5° |
| CAK | CAL | CAQ | 121.2° | 120.0° |
| CAK | CAL | CAM | 119.5° | 120.0° |
| OAT | B | OAO | 109.4° | 120.0° |
| B | OAT | HAT | 110.0° | 106.8° |
| B | OAO | HAO | 111.3° | 106.8° |
| CAQ | CAL | CAM | 119.2° | 120.0° |
| CAL | CAQ | CAR | 120.6° | 120.1° |
| CAL | CAQ | HAQ | 120.0° | 120.0° |
| CAL | CAM | CAN | 119.6° | 120.0° |
| CAL | CAM | HAM | 120.7° | 120.0° |
| CAR | CAQ | HAQ | 119.4° | 120.0° |
| CAQ | CAR | CAS | 120.0° | 120.0° |
| CAQ | CAR | HAR | 119.9° | 120.0° |
| CAN | CAM | HAM | 119.7° | 120.0° |
| CAM | CAN | CAS | 120.5° | 120.0° |
| CAM | CAN | HAN | 120.1° | 120.0° |
| CAS | CAN | HAN | 119.5° | 119.9° |
| CAN | CAS | CAR | 120.1° | 120.0° |
| CAN | CAS | HAS | 119.8° | 120.1° |
| CAR | CAS | HAS | 120.0° | 120.0° |
| CAS | CAR | HAR | 120.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAC | CAF | CAE | HAF | 180.0° | 179.4° |
| CAF | CAC | CAB | HAC | 180.0° | 179.7° |
| CAF | CAC | CAB | SAD | 0.0° | 0.3° |
| CAF | CAC | CAB | HAB | 180.0° | 179.8° |
| CAC | CAF | CAE | SAD | 0.2° | 0.4° |
| CAC | CAF | CAE | CAG | 179.9° | 179.8° |
| CAE | CAF | CAC | CAB | 0.1° | 0.5° |
| CAE | CAF | CAC | HAC | 179.9° | 179.8° |
| CAF | CAE | SAD | CAB | 0.2° | 0.2° |
| CAF | CAE | SAD | CAG | 179.8° | 179.8° |
| CAF | CAE | CAG | CAH | 53.0° | 89.7° |
| CAF | CAE | CAG | HAG1 | 178.2° | 30.3° |
| CAF | CAE | CAG | HAG2 | 72.3° | 150.3° |
| HAF | CAF | CAC | CAB | 179.9° | 180.0° |
| HAF | CAF | CAC | HAC | 0.1° | 0.3° |
| HAF | CAF | CAE | SAD | 179.8° | 179.9° |
| HAF | CAF | CAE | CAG | 0.1° | 0.4° |
| CAC | CAB | SAD | HAB | 180.0° | 179.9° |
| CAC | CAB | SAD | CAE | 0.1° | 0.0° |
| HAC | CAC | CAB | SAD | 180.0° | 180.0° |
| HAC | CAC | CAB | HAB | 0.0° | 0.1° |
| CAB | SAD | CAE | CAG | 179.9° | 180.0° |
| HAB | CAB | SAD | CAE | 179.9° | 180.0° |
| SAD | CAE | CAG | CAH | 127.3° | 90.0° |
| SAD | CAE | CAG | HAG1 | 2.0° | 150.0° |
| SAD | CAE | CAG | HAG2 | 107.4° | 30.0° |
| CAE | CAG | CAH | HAG1 | 125.3° | 120.0° |
| CAE | CAG | CAH | HAG2 | 125.3° | 120.0° |
| CAE | CAG | HAG1 | HAG2 | 117.9° | 120.0° |
| CAE | CAG | CAH | OAI | 55.7° | 0.0° |
| CAE | CAG | CAH | NAJ | 124.4° | 179.9° |
| CAH | CAG | HAG1 | HAG2 | 117.9° | 120.0° |
| CAG | CAH | OAI | NAJ | 179.9° | 179.9° |
| CAG | CAH | NAJ | CAK | 179.6° | 180.0° |
| CAG | CAH | NAJ | HAJ | 0.4° | 0.1° |
| HAG1 | CAG | CAH | OAI | 69.5° | 120.0° |
| HAG1 | CAG | CAH | NAJ | 110.3° | 60.0° |
| HAG2 | CAG | CAH | OAI | 179.0° | 120.0° |
| HAG2 | CAG | CAH | NAJ | 0.9° | 60.1° |
| OAI | CAH | NAJ | CAK | 0.3° | 0.1° |
| OAI | CAH | NAJ | HAJ | 179.7° | 180.0° |
| CAH | NAJ | CAK | HAJ | 180.0° | 179.9° |
| CAH | NAJ | CAK | B | 166.0° | 90.0° |
| CAH | NAJ | CAK | CAL | 66.3° | 150.0° |
| CAH | NAJ | CAK | HAK | 49.0° | 30.0° |
| NAJ | CAK | B | CAL | 125.8° | 120.0° |
| NAJ | CAK | B | HAK | 119.4° | 120.0° |
| NAJ | CAK | CAL | HAK | 119.1° | 120.0° |
| NAJ | CAK | B | OAT | 41.7° | 60.1° |
| NAJ | CAK | B | OAO | 163.2° | 120.0° |
| NAJ | CAK | CAL | CAQ | 107.6° | 150.0° |
| NAJ | CAK | CAL | CAM | 72.3° | 30.3° |
| HAJ | NAJ | CAK | B | 14.1° | 90.0° |
| HAJ | NAJ | CAK | CAL | 113.6° | 30.0° |
| HAJ | NAJ | CAK | HAK | 131.1° | 150.0° |
| B | CAK | CAL | HAK | 116.3° | 120.0° |
| CAK | B | OAT | OAO | 122.5° | 179.9° |
| CAK | B | OAT | HAT | 180.0° | 0.1° |
| CAK | B | OAO | HAO | 180.0° | 0.1° |
| B | CAK | CAL | CAQ | 127.8° | 30.0° |
| B | CAK | CAL | CAM | 52.2° | 150.3° |
| CAL | CAK | B | OAT | 84.1° | 59.9° |
| CAL | CAK | B | OAO | 37.4° | 120.0° |
| CAK | CAL | CAQ | CAM | 180.0° | 179.7° |
| CAK | CAL | CAQ | CAR | 179.8° | 180.0° |
| CAK | CAL | CAQ | HAQ | 0.2° | 0.0° |
| CAK | CAL | CAM | CAN | 179.6° | 179.8° |
| CAK | CAL | CAM | HAM | 0.4° | 0.3° |
| HAK | CAK | B | OAT | 161.0° | 179.9° |
| HAK | CAK | B | OAO | 77.5° | 0.0° |
| HAK | CAK | CAL | CAQ | 11.5° | 90.0° |
| HAK | CAK | CAL | CAM | 168.6° | 89.7° |
| OAT | B | OAO | HAO | 58.1° | 180.0° |
| OAO | B | OAT | HAT | 57.4° | 180.0° |
| CAL | CAQ | CAR | HAQ | 180.0° | 180.0° |
| CAQ | CAL | CAM | CAN | 0.4° | 0.5° |
| CAQ | CAL | CAM | HAM | 179.6° | 180.0° |
| CAL | CAQ | CAR | CAS | 0.1° | 0.0° |
| CAL | CAQ | CAR | HAR | 179.9° | 180.0° |
| CAM | CAL | CAQ | CAR | 0.3° | 0.3° |
| CAM | CAL | CAQ | HAQ | 179.8° | 179.7° |
| CAL | CAM | CAN | HAM | 180.0° | 179.5° |
| CAL | CAM | CAN | CAS | 0.3° | 0.4° |
| CAL | CAM | CAN | HAN | 179.7° | 179.6° |
| CAQ | CAR | CAS | CAN | 0.2° | 0.1° |
| CAQ | CAR | CAS | HAR | 180.0° | 180.0° |
| CAQ | CAR | CAS | HAS | 179.8° | 180.0° |
| HAQ | CAQ | CAR | CAS | 179.9° | 180.0° |
| HAQ | CAQ | CAR | HAR | 0.1° | 0.0° |
| CAM | CAN | CAS | HAN | 180.0° | 180.0° |
| CAM | CAN | CAS | CAR | 0.1° | 0.1° |
| CAM | CAN | CAS | HAS | 179.9° | 179.8° |
| HAM | CAM | CAN | CAS | 179.7° | 179.9° |
| HAM | CAM | CAN | HAN | 0.3° | 0.1° |
| CAN | CAS | CAR | HAS | 180.0° | 179.9° |
| CAN | CAS | CAR | HAR | 179.8° | 179.9° |
| HAN | CAN | CAS | CAR | 179.9° | 179.9° |
| HAN | CAN | CAS | HAS | 0.1° | 0.2° |
| HAS | CAS | CAR | HAR | 0.2° | 0.0° |
