NKH
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAR | OAQ | sing | 1.43Å | 1.42Å | |
OAQ | CAP | sing | 1.36Å | 1.35Å | |
CAP | CAU | sing | 1.39Å | 1.36Å | Aromatic |
CAP | CAO | doub | 1.39Å | 1.40Å | Aromatic |
CAU | CAT | doub | 1.38Å | 1.37Å | Aromatic |
CAT | CL | sing | 1.74Å | 1.70Å | |
CAT | CAS | sing | 1.39Å | 1.38Å | Aromatic |
CAS | OAV | sing | 1.36Å | 1.39Å | |
CAS | CAN | doub | 1.39Å | 1.40Å | Aromatic |
OAV | CAX | sing | 1.43Å | 1.44Å | |
CAN | CAO | sing | 1.39Å | 1.38Å | Aromatic |
CAO | NAM | sing | 1.40Å | 1.36Å | |
NAM | CAK | sing | 1.35Å | 1.31Å | |
CAK | OAL | doub | 1.22Å | 1.24Å | |
CAK | CAG | sing | 1.47Å | 1.43Å | |
CAG | CAH | sing | 1.42Å | 1.40Å | Aromatic |
CAG | CAF | doub | 1.39Å | 1.39Å | Aromatic |
CAH | NAI | doub | 1.33Å | 1.34Å | Aromatic |
CAH | CAC | sing | 1.42Å | 1.40Å | Aromatic |
NAI | CAJ | sing | 1.31Å | 1.37Å | Aromatic |
CAJ | CAE | doub | 1.39Å | 1.39Å | Aromatic |
CAE | CAD | sing | 1.37Å | 1.39Å | Aromatic |
CAD | CAC | doub | 1.41Å | 1.35Å | Aromatic |
CAC | CAB | sing | 1.40Å | 1.39Å | Aromatic |
CAB | CAA | doub | 1.36Å | 1.40Å | Aromatic |
CAA | CAF | sing | 1.39Å | 1.40Å | Aromatic |
CAR | HAR1 | sing | 1.09Å | 1.10Å | |
CAR | HAR2 | sing | 1.09Å | 1.10Å | |
CAR | HAR3 | sing | 1.09Å | 1.10Å | |
CAU | HAU | sing | 1.08Å | 1.08Å | |
CAN | HAN | sing | 1.08Å | 1.08Å | |
CAX | HAX1 | sing | 1.09Å | 1.10Å | |
CAX | HAX2 | sing | 1.09Å | 1.10Å | |
CAX | HAX3 | sing | 1.09Å | 1.10Å | |
NAM | HAM | sing | 0.97Å | 1.00Å | |
CAF | HAF | sing | 1.08Å | 1.08Å | |
CAJ | HAJ | sing | 1.08Å | 1.08Å | |
CAE | HAE | sing | 1.08Å | 1.08Å | |
CAD | HAD | sing | 1.08Å | 1.08Å | |
CAB | HAB | sing | 1.08Å | 1.08Å | |
CAA | HAA | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CAR | OAQ | CAP | 117.0° | 117.0° |
OAQ | CAR | HAR1 | 109.5° | 109.5° |
OAQ | CAR | HAR2 | 109.5° | 109.5° |
OAQ | CAR | HAR3 | 109.4° | 109.4° |
OAQ | CAP | CAU | 123.6° | 120.0° |
OAQ | CAP | CAO | 112.9° | 120.0° |
CAU | CAP | CAO | 123.5° | 119.9° |
CAP | CAU | CAT | 115.2° | 120.1° |
CAP | CAU | HAU | 122.4° | 119.9° |
CAP | CAO | CAN | 121.4° | 119.9° |
CAP | CAO | NAM | 112.6° | 120.1° |
CAU | CAT | CL | 120.8° | 120.0° |
CAU | CAT | CAS | 122.8° | 120.1° |
CAT | CAU | HAU | 122.4° | 120.0° |
CL | CAT | CAS | 116.4° | 120.0° |
CAT | CAS | OAV | 111.6° | 119.9° |
CAT | CAS | CAN | 122.2° | 120.1° |
OAV | CAS | CAN | 126.2° | 120.0° |
CAS | OAV | CAX | 114.7° | 117.0° |
CAS | CAN | CAO | 115.0° | 120.0° |
CAS | CAN | HAN | 122.5° | 120.0° |
OAV | CAX | HAX1 | 109.5° | 109.4° |
OAV | CAX | HAX2 | 109.4° | 109.5° |
OAV | CAX | HAX3 | 109.4° | 109.5° |
CAN | CAO | NAM | 125.9° | 120.1° |
CAO | CAN | HAN | 122.5° | 120.0° |
CAO | NAM | CAK | 118.2° | 120.0° |
CAO | NAM | HAM | 120.9° | 120.0° |
NAM | CAK | OAL | 119.2° | 120.0° |
NAM | CAK | CAG | 116.6° | 120.0° |
CAK | NAM | HAM | 120.9° | 120.0° |
OAL | CAK | CAG | 124.2° | 120.0° |
CAK | CAG | CAH | 122.9° | 120.4° |
CAK | CAG | CAF | 120.2° | 120.3° |
CAH | CAG | CAF | 116.9° | 119.3° |
CAG | CAH | NAI | 118.3° | 121.0° |
CAG | CAH | CAC | 120.7° | 119.0° |
CAG | CAF | CAA | 123.3° | 120.7° |
CAG | CAF | HAF | 118.3° | 119.6° |
NAI | CAH | CAC | 121.0° | 120.0° |
CAH | NAI | CAJ | 120.1° | 121.3° |
CAH | CAC | CAD | 121.0° | 118.9° |
CAH | CAC | CAB | 121.6° | 119.8° |
NAI | CAJ | CAE | 118.5° | 121.7° |
NAI | CAJ | HAJ | 120.7° | 119.1° |
CAJ | CAE | CAD | 121.7° | 119.9° |
CAE | CAJ | HAJ | 120.7° | 119.1° |
CAJ | CAE | HAE | 119.1° | 120.1° |
CAE | CAD | CAC | 117.6° | 118.2° |
CAD | CAE | HAE | 119.1° | 120.0° |
CAE | CAD | HAD | 121.2° | 120.9° |
CAD | CAC | CAB | 117.4° | 121.3° |
CAC | CAD | HAD | 121.2° | 120.9° |
CAC | CAB | CAA | 118.7° | 120.1° |
CAC | CAB | HAB | 120.6° | 120.0° |
CAB | CAA | CAF | 118.7° | 121.0° |
CAA | CAB | HAB | 120.7° | 119.9° |
CAB | CAA | HAA | 120.6° | 119.5° |
CAA | CAF | HAF | 118.4° | 119.6° |
CAF | CAA | HAA | 120.6° | 119.5° |
HAR1 | CAR | HAR2 | 109.5° | 109.5° |
HAR1 | CAR | HAR3 | 109.5° | 109.5° |
HAR2 | CAR | HAR3 | 109.5° | 109.5° |
HAX1 | CAX | HAX2 | 109.5° | 109.4° |
HAX1 | CAX | HAX3 | 109.5° | 109.5° |
HAX2 | CAX | HAX3 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CAR | OAQ | CAP | CAU | 33.7° | 0.0° |
CAR | OAQ | CAP | CAO | 149.1° | 179.8° |
OAQ | CAR | HAR1 | HAR2 | 120.0° | 120.0° |
OAQ | CAR | HAR1 | HAR3 | 120.0° | 120.0° |
OAQ | CAR | HAR2 | HAR3 | 120.0° | 120.0° |
OAQ | CAP | CAU | CAO | 176.9° | 179.8° |
OAQ | CAP | CAU | CAT | 178.3° | 180.0° |
OAQ | CAP | CAO | CAN | 179.1° | 179.8° |
OAQ | CAP | CAO | NAM | 0.5° | 0.1° |
CAP | OAQ | CAR | HAR1 | 180.0° | 60.0° |
CAP | OAQ | CAR | HAR2 | 60.0° | 180.0° |
CAP | OAQ | CAR | HAR3 | 60.0° | 60.0° |
OAQ | CAP | CAU | HAU | 1.7° | 0.0° |
CAP | CAU | CAT | HAU | 180.0° | 180.0° |
CAP | CAU | CAT | CL | 179.5° | 180.0° |
CAP | CAU | CAT | CAS | 0.6° | 0.0° |
CAU | CAP | CAO | CAN | 1.9° | 0.4° |
CAU | CAP | CAO | NAM | 177.7° | 179.7° |
CAO | CAP | CAU | CAT | 1.4° | 0.2° |
CAP | CAO | CAN | CAS | 1.5° | 0.4° |
CAP | CAO | CAN | NAM | 179.6° | 179.8° |
CAP | CAO | NAM | CAK | 173.6° | 155.4° |
CAO | CAP | CAU | HAU | 178.6° | 179.8° |
CAP | CAO | CAN | HAN | 178.6° | 179.7° |
CAP | CAO | NAM | HAM | 6.4° | 24.6° |
CAU | CAT | CL | CAS | 178.9° | 180.0° |
CAU | CAT | CAS | OAV | 179.4° | 180.0° |
CAU | CAT | CAS | CAN | 0.3° | 0.0° |
CL | CAT | CAS | OAV | 0.5° | 0.0° |
CL | CAT | CAS | CAN | 179.2° | 180.0° |
CL | CAT | CAU | HAU | 0.5° | 0.0° |
CAT | CAS | OAV | CAN | 179.7° | 180.0° |
CAT | CAS | OAV | CAX | 163.8° | 180.0° |
CAT | CAS | CAN | CAO | 0.7° | 0.2° |
CAS | CAT | CAU | HAU | 179.4° | 180.0° |
CAT | CAS | CAN | HAN | 179.3° | 180.0° |
OAV | CAS | CAN | CAO | 179.0° | 179.8° |
OAV | CAS | CAN | HAN | 1.0° | 0.0° |
CAS | OAV | CAX | HAX1 | 180.0° | 59.9° |
CAS | OAV | CAX | HAX2 | 60.0° | 60.0° |
CAS | OAV | CAX | HAX3 | 60.0° | 180.0° |
CAN | CAS | OAV | CAX | 16.5° | 0.0° |
CAS | CAN | CAO | HAN | 180.0° | 179.8° |
CAS | CAN | CAO | NAM | 178.1° | 179.7° |
OAV | CAX | HAX1 | HAX2 | 120.0° | 119.9° |
OAV | CAX | HAX1 | HAX3 | 120.0° | 120.0° |
OAV | CAX | HAX2 | HAX3 | 120.0° | 120.0° |
CAN | CAO | NAM | CAK | 6.0° | 24.8° |
CAN | CAO | NAM | HAM | 174.0° | 155.2° |
CAO | NAM | CAK | HAM | 180.0° | 180.0° |
CAO | NAM | CAK | OAL | 0.0° | 5.5° |
CAO | NAM | CAK | CAG | 178.5° | 174.4° |
NAM | CAO | CAN | HAN | 1.9° | 0.1° |
NAM | CAK | OAL | CAG | 178.3° | 180.0° |
NAM | CAK | CAG | CAH | 3.4° | 180.0° |
NAM | CAK | CAG | CAF | 178.4° | 0.3° |
OAL | CAK | CAG | CAH | 175.0° | 0.1° |
OAL | CAK | CAG | CAF | 3.2° | 179.7° |
OAL | CAK | NAM | HAM | 180.0° | 174.5° |
CAK | CAG | CAH | CAF | 178.2° | 179.7° |
CAK | CAG | CAH | NAI | 3.0° | 0.0° |
CAK | CAG | CAH | CAC | 179.3° | 180.0° |
CAK | CAG | CAF | CAA | 179.5° | 179.7° |
CAG | CAK | NAM | HAM | 1.5° | 5.5° |
CAK | CAG | CAF | HAF | 0.5° | 0.0° |
CAG | CAH | NAI | CAC | 177.7° | 180.0° |
CAG | CAH | NAI | CAJ | 179.7° | 180.0° |
CAG | CAH | CAC | CAD | 179.5° | 180.0° |
CAG | CAH | CAC | CAB | 0.2° | 0.0° |
CAH | CAG | CAF | CAA | 1.2° | 0.6° |
CAH | CAG | CAF | HAF | 178.8° | 179.6° |
CAF | CAG | CAH | NAI | 178.7° | 179.7° |
CAF | CAG | CAH | CAC | 1.1° | 0.3° |
CAG | CAF | CAA | CAB | 0.4° | 0.6° |
CAG | CAF | CAA | HAF | 180.0° | 179.8° |
CAG | CAF | CAA | HAA | 179.6° | 179.7° |
CAH | NAI | CAJ | CAE | 0.2° | 0.0° |
NAI | CAH | CAC | CAD | 2.8° | 0.0° |
NAI | CAH | CAC | CAB | 177.8° | 180.0° |
CAH | NAI | CAJ | HAJ | 179.8° | 180.0° |
CAC | CAH | NAI | CAJ | 2.1° | 0.0° |
CAH | CAC | CAD | CAE | 1.2° | 0.0° |
CAH | CAC | CAD | CAB | 179.4° | 180.0° |
CAH | CAC | CAB | CAA | 0.6° | 0.0° |
CAH | CAC | CAD | HAD | 178.8° | 180.0° |
CAH | CAC | CAB | HAB | 179.3° | 180.0° |
NAI | CAJ | CAE | HAJ | 180.0° | 180.0° |
NAI | CAJ | CAE | CAD | 1.8° | 0.0° |
NAI | CAJ | CAE | HAE | 178.2° | 180.0° |
CAJ | CAE | CAD | HAE | 180.0° | 180.0° |
CAJ | CAE | CAD | CAC | 1.0° | 0.0° |
CAJ | CAE | CAD | HAD | 179.0° | 180.0° |
CAE | CAD | CAC | HAD | 180.0° | 180.0° |
CAE | CAD | CAC | CAB | 179.4° | 180.0° |
CAD | CAE | CAJ | HAJ | 178.2° | 180.0° |
CAD | CAC | CAB | CAA | 178.7° | 180.0° |
CAC | CAD | CAE | HAE | 179.0° | 180.0° |
CAD | CAC | CAB | HAB | 1.3° | 0.0° |
CAC | CAB | CAA | HAB | 180.0° | 180.0° |
CAC | CAB | CAA | CAF | 0.5° | 0.3° |
CAB | CAC | CAD | HAD | 0.6° | 0.0° |
CAC | CAB | CAA | HAA | 179.5° | 180.0° |
CAB | CAA | CAF | HAA | 180.0° | 179.7° |
CAB | CAA | CAF | HAF | 179.6° | 179.7° |
CAF | CAA | CAB | HAB | 179.4° | 179.7° |
HAR1 | CAR | HAR2 | HAR3 | 120.0° | 120.0° |
HAX1 | CAX | HAX2 | HAX3 | 120.0° | 120.0° |
HAF | CAF | CAA | HAA | 0.4° | 0.1° |
HAJ | CAJ | CAE | HAE | 1.8° | 0.0° |
HAE | CAE | CAD | HAD | 1.0° | 0.0° |
HAB | CAB | CAA | HAA | 0.5° | 0.0° |