XNM
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAB | CLAA | sing | 1.74Å | 1.73Å | |
CAE | CAB | doub | 1.38Å | 1.40Å | Aromatic |
CAB | CAC | sing | 1.38Å | 1.39Å | Aromatic |
CAD | CAC | doub | 1.38Å | 1.39Å | Aromatic |
CAC | HAC | sing | 1.08Å | 1.08Å | |
CAG | CAD | sing | 1.39Å | 1.39Å | Aromatic |
CAD | HAD | sing | 1.08Å | 1.08Å | |
CAF | CAE | sing | 1.38Å | 1.40Å | Aromatic |
CAE | HAE | sing | 1.08Å | 1.08Å | |
CAF | CAG | doub | 1.39Å | 1.40Å | Aromatic |
CAF | HAF | sing | 1.08Å | 1.08Å | |
CAH | CAG | sing | 1.48Å | 1.40Å | Aromatic |
CAP | CAH | doub | 1.40Å | 1.38Å | Aromatic |
CAH | NAI | sing | 1.33Å | 1.34Å | Aromatic |
CAJ | NAI | doub | 1.32Å | 1.48Å | Aromatic |
NAR | CAJ | sing | 1.33Å | 1.48Å | Aromatic |
CAJ | NAK | sing | 1.39Å | 1.47Å | |
NAK | CAL | sing | 1.39Å | 1.33Å | |
NAK | HNAK | sing | 0.97Å | 1.00Å | |
CAL | CAM | doub | 1.39Å | 1.40Å | Aromatic |
CAL | CAS | sing | 1.39Å | 1.39Å | Aromatic |
CAM | CAN | sing | 1.38Å | 1.40Å | Aromatic |
CAM | HAM | sing | 1.08Å | 1.08Å | |
CAN | CAU | doub | 1.40Å | 1.40Å | Aromatic |
CAN | HAN | sing | 1.08Å | 1.08Å | |
OAO | CAV | doub | 1.22Å | 1.23Å | |
CAQ | CAP | sing | 1.38Å | 1.39Å | Aromatic |
CAP | HAP | sing | 1.08Å | 1.08Å | |
CAQ | NAR | doub | 1.32Å | 1.34Å | Aromatic |
CAQ | HAQ | sing | 1.08Å | 1.08Å | |
CAS | CAT | doub | 1.38Å | 1.39Å | Aromatic |
CAS | HAS | sing | 1.08Å | 1.08Å | |
CAT | CAU | sing | 1.40Å | 1.39Å | Aromatic |
CAT | HAT | sing | 1.08Å | 1.08Å | |
CAU | CAV | sing | 1.48Å | 1.54Å | |
CAV | NAW | sing | 1.35Å | 1.35Å | |
NAW | CAX | sing | 1.47Å | 1.49Å | |
NAW | CAZ | sing | 1.47Å | 1.49Å | |
CAX | CAY | sing | 1.53Å | 1.54Å | |
CAX | HAX | sing | 1.09Å | 1.10Å | |
CAX | HAXA | sing | 1.09Å | 1.10Å | |
CAY | NBB | sing | 1.47Å | 1.48Å | |
CAY | HAY | sing | 1.09Å | 1.10Å | |
CAY | HAYA | sing | 1.09Å | 1.10Å | |
CAZ | CBA | sing | 1.53Å | 1.54Å | |
CAZ | HAZ | sing | 1.09Å | 1.10Å | |
CAZ | HAZA | sing | 1.09Å | 1.10Å | |
CBA | NBB | sing | 1.47Å | 1.48Å | |
CBA | HBA | sing | 1.09Å | 1.10Å | |
CBA | HBAA | sing | 1.09Å | 1.10Å | |
NBB | CBC | sing | 1.47Å | 1.48Å | |
CBC | CBD | sing | 1.53Å | 1.53Å | |
CBC | HBC | sing | 1.09Å | 1.10Å | |
CBC | HBCA | sing | 1.09Å | 1.10Å | |
CBD | OBE | sing | 1.43Å | 1.43Å | |
CBD | HBD | sing | 1.09Å | 1.10Å | |
CBD | HBDA | sing | 1.09Å | 1.10Å | |
OBE | HOBE | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CLAA | CAB | CAE | 121.6° | 119.9° |
CLAA | CAB | CAC | 118.0° | 119.9° |
CAE | CAB | CAC | 120.4° | 120.2° |
CAB | CAE | CAF | 120.0° | 120.1° |
CAB | CAE | HAE | 120.0° | 120.0° |
CAB | CAC | CAD | 119.5° | 120.1° |
CAB | CAC | HAC | 120.3° | 120.0° |
CAD | CAC | HAC | 120.3° | 119.9° |
CAC | CAD | CAG | 120.9° | 119.9° |
CAC | CAD | HAD | 119.5° | 120.0° |
CAG | CAD | HAD | 119.6° | 120.1° |
CAD | CAG | CAF | 119.6° | 119.7° |
CAD | CAG | CAH | 117.7° | 120.1° |
CAF | CAE | HAE | 120.0° | 119.9° |
CAE | CAF | CAG | 119.6° | 119.9° |
CAE | CAF | HAF | 120.2° | 120.1° |
CAG | CAF | HAF | 120.2° | 120.0° |
CAF | CAG | CAH | 122.6° | 120.2° |
CAG | CAH | CAP | 120.7° | 120.5° |
CAG | CAH | NAI | 120.0° | 120.5° |
CAP | CAH | NAI | 119.2° | 119.0° |
CAH | CAP | CAQ | 119.9° | 118.4° |
CAH | CAP | HAP | 120.0° | 120.8° |
CAH | NAI | CAJ | 123.8° | 120.6° |
NAI | CAJ | NAR | 114.1° | 121.7° |
NAI | CAJ | NAK | 108.3° | 119.1° |
NAR | CAJ | NAK | 108.2° | 119.2° |
CAJ | NAR | CAQ | 118.7° | 121.0° |
CAJ | NAK | CAL | 124.1° | 120.0° |
CAJ | NAK | HNAK | 117.9° | 120.0° |
CAL | NAK | HNAK | 117.9° | 120.0° |
NAK | CAL | CAM | 123.0° | 119.9° |
NAK | CAL | CAS | 117.1° | 119.9° |
CAM | CAL | CAS | 119.9° | 120.2° |
CAL | CAM | CAN | 120.1° | 120.1° |
CAL | CAM | HAM | 120.0° | 120.0° |
CAL | CAS | CAT | 120.1° | 120.0° |
CAL | CAS | HAS | 120.0° | 120.0° |
CAN | CAM | HAM | 119.9° | 120.0° |
CAM | CAN | CAU | 119.7° | 119.9° |
CAM | CAN | HAN | 120.1° | 120.0° |
CAU | CAN | HAN | 120.2° | 120.0° |
CAN | CAU | CAT | 120.0° | 119.8° |
CAN | CAU | CAV | 122.0° | 120.1° |
OAO | CAV | CAU | 119.4° | 119.9° |
OAO | CAV | NAW | 119.4° | 120.0° |
CAQ | CAP | HAP | 120.1° | 120.8° |
CAP | CAQ | NAR | 124.3° | 119.3° |
CAP | CAQ | HAQ | 117.8° | 120.3° |
NAR | CAQ | HAQ | 117.8° | 120.4° |
CAT | CAS | HAS | 119.9° | 120.0° |
CAS | CAT | CAU | 120.3° | 119.9° |
CAS | CAT | HAT | 119.8° | 120.0° |
CAU | CAT | HAT | 119.8° | 120.0° |
CAT | CAU | CAV | 118.1° | 120.1° |
CAU | CAV | NAW | 121.2° | 120.0° |
CAV | NAW | CAX | 121.2° | 120.9° |
CAV | NAW | CAZ | 119.7° | 120.9° |
CAX | NAW | CAZ | 119.1° | 118.2° |
NAW | CAX | CAY | 110.4° | 108.5° |
NAW | CAX | HAX | 109.2° | 109.6° |
NAW | CAX | HAXA | 109.2° | 109.6° |
NAW | CAZ | CBA | 111.6° | 108.5° |
NAW | CAZ | HAZ | 108.8° | 109.6° |
NAW | CAZ | HAZA | 108.8° | 109.6° |
CAY | CAX | HAX | 109.2° | 109.7° |
CAY | CAX | HAXA | 109.2° | 109.7° |
CAX | CAY | NBB | 112.6° | 109.4° |
CAX | CAY | HAY | 108.5° | 109.5° |
CAX | CAY | HAYA | 108.4° | 109.4° |
HAX | CAX | HAXA | 109.7° | 109.8° |
NBB | CAY | HAY | 108.5° | 109.5° |
NBB | CAY | HAYA | 108.5° | 109.5° |
CAY | NBB | CBA | 116.8° | 111.4° |
CAY | NBB | CBC | 112.0° | 111.0° |
HAY | CAY | HAYA | 110.4° | 109.5° |
CBA | CAZ | HAZ | 108.8° | 109.6° |
CBA | CAZ | HAZA | 108.8° | 109.6° |
CAZ | CBA | NBB | 113.3° | 109.3° |
CAZ | CBA | HBA | 108.2° | 109.5° |
CAZ | CBA | HBAA | 108.2° | 109.5° |
HAZ | CAZ | HAZA | 110.1° | 109.8° |
NBB | CBA | HBA | 108.2° | 109.6° |
NBB | CBA | HBAA | 108.2° | 109.4° |
CBA | NBB | CBC | 111.3° | 111.1° |
HBA | CBA | HBAA | 110.7° | 109.5° |
NBB | CBC | CBD | 110.2° | 109.5° |
NBB | CBC | HBC | 109.2° | 109.5° |
NBB | CBC | HBCA | 109.2° | 109.4° |
CBD | CBC | HBC | 109.2° | 109.5° |
CBD | CBC | HBCA | 109.2° | 109.5° |
CBC | CBD | OBE | 109.8° | 109.5° |
CBC | CBD | HBD | 109.3° | 109.4° |
CBC | CBD | HBDA | 109.3° | 109.5° |
HBC | CBC | HBCA | 109.8° | 109.5° |
OBE | CBD | HBD | 109.4° | 109.5° |
OBE | CBD | HBDA | 109.4° | 109.5° |
CBD | OBE | HOBE | 109.5° | 114.0° |
HBD | CBD | HBDA | 109.6° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CLAA | CAB | CAE | CAC | 179.9° | 179.8° |
CLAA | CAB | CAC | CAD | 180.0° | 180.0° |
CLAA | CAB | CAC | HAC | 0.0° | 0.0° |
CLAA | CAB | CAE | CAF | 179.9° | 180.0° |
CLAA | CAB | CAE | HAE | 0.0° | 0.1° |
CAE | CAB | CAC | CAD | 0.1° | 0.3° |
CAE | CAB | CAC | HAC | 179.9° | 179.8° |
CAB | CAE | CAF | HAE | 180.0° | 179.9° |
CAB | CAE | CAF | CAG | 0.2° | 0.1° |
CAB | CAE | CAF | HAF | 179.8° | 180.0° |
CAB | CAC | CAD | HAC | 180.0° | 180.0° |
CAB | CAC | CAD | CAG | 0.3° | 0.0° |
CAB | CAC | CAD | HAD | 179.7° | 180.0° |
CAC | CAB | CAE | CAF | 0.1° | 0.2° |
CAC | CAB | CAE | HAE | 179.9° | 179.7° |
CAC | CAD | CAG | HAD | 180.0° | 180.0° |
CAC | CAD | CAG | CAF | 0.4° | 0.2° |
CAC | CAD | CAG | CAH | 179.4° | 180.0° |
HAC | CAC | CAD | CAG | 179.7° | 180.0° |
HAC | CAC | CAD | HAD | 0.3° | 0.0° |
CAD | CAG | CAF | CAE | 0.4° | 0.3° |
CAD | CAG | CAF | CAH | 179.0° | 179.7° |
CAD | CAG | CAF | HAF | 179.6° | 179.7° |
CAD | CAG | CAH | CAP | 139.9° | 0.5° |
CAD | CAG | CAH | NAI | 38.2° | 179.7° |
HAD | CAD | CAG | CAF | 179.6° | 179.8° |
HAD | CAD | CAG | CAH | 0.5° | 0.0° |
CAE | CAF | CAG | HAF | 180.0° | 180.0° |
CAE | CAF | CAG | CAH | 179.3° | 180.0° |
HAE | CAE | CAF | CAG | 179.8° | 180.0° |
HAE | CAE | CAF | HAF | 0.2° | 0.0° |
CAF | CAG | CAH | CAP | 39.1° | 179.7° |
CAF | CAG | CAH | NAI | 142.8° | 0.1° |
HAF | CAF | CAG | CAH | 0.7° | 0.0° |
CAG | CAH | CAP | NAI | 178.1° | 179.8° |
CAG | CAH | NAI | CAJ | 179.2° | 180.0° |
CAG | CAH | CAP | CAQ | 179.0° | 180.0° |
CAG | CAH | CAP | HAP | 1.0° | 0.0° |
CAP | CAH | NAI | CAJ | 1.1° | 0.2° |
CAH | CAP | CAQ | HAP | 180.0° | 180.0° |
CAH | CAP | CAQ | NAR | 0.5° | 0.1° |
CAH | CAP | CAQ | HAQ | 179.4° | 180.0° |
CAH | NAI | CAJ | NAR | 0.8° | 0.1° |
CAH | NAI | CAJ | NAK | 119.8° | 180.0° |
NAI | CAH | CAP | CAQ | 0.9° | 0.2° |
NAI | CAH | CAP | HAP | 179.1° | 179.8° |
NAI | CAJ | NAR | NAK | 120.6° | 179.9° |
NAI | CAJ | NAK | CAL | 127.2° | 174.6° |
NAI | CAJ | NAK | HNAK | 52.8° | 5.4° |
NAI | CAJ | NAR | CAQ | 0.4° | 0.4° |
NAR | CAJ | NAK | CAL | 108.6° | 5.4° |
NAR | CAJ | NAK | HNAK | 71.4° | 174.6° |
CAJ | NAR | CAQ | CAP | 0.3° | 0.3° |
CAJ | NAR | CAQ | HAQ | 179.7° | 179.7° |
CAJ | NAK | CAL | HNAK | 180.0° | 180.0° |
CAJ | NAK | CAL | CAM | 7.7° | 33.5° |
CAJ | NAK | CAL | CAS | 172.5° | 146.2° |
NAK | CAJ | NAR | CAQ | 120.3° | 179.7° |
NAK | CAL | CAM | CAS | 179.8° | 179.7° |
NAK | CAL | CAM | CAN | 179.8° | 180.0° |
NAK | CAL | CAM | HAM | 0.2° | 0.0° |
NAK | CAL | CAS | CAT | 179.8° | 180.0° |
NAK | CAL | CAS | HAS | 0.2° | 0.0° |
HNAK | NAK | CAL | CAM | 172.3° | 146.5° |
HNAK | NAK | CAL | CAS | 7.5° | 33.8° |
CAL | CAM | CAN | HAM | 180.0° | 180.0° |
CAL | CAM | CAN | CAU | 0.1° | 0.0° |
CAL | CAM | CAN | HAN | 179.9° | 179.9° |
CAM | CAL | CAS | CAT | 0.0° | 0.2° |
CAM | CAL | CAS | HAS | 180.0° | 179.7° |
CAS | CAL | CAM | CAN | 0.1° | 0.3° |
CAS | CAL | CAM | HAM | 180.0° | 179.8° |
CAL | CAS | CAT | HAS | 180.0° | 179.9° |
CAL | CAS | CAT | CAU | 0.2° | 0.1° |
CAL | CAS | CAT | HAT | 179.8° | 179.9° |
CAM | CAN | CAU | HAN | 180.0° | 180.0° |
CAM | CAN | CAU | CAT | 0.3° | 0.2° |
CAM | CAN | CAU | CAV | 179.8° | 180.0° |
HAM | CAM | CAN | CAU | 179.9° | 180.0° |
HAM | CAM | CAN | HAN | 0.1° | 0.0° |
CAN | CAU | CAV | OAO | 92.2° | 45.1° |
CAN | CAU | CAT | CAS | 0.4° | 0.3° |
CAN | CAU | CAT | CAV | 179.5° | 179.8° |
CAN | CAU | CAT | HAT | 179.6° | 179.7° |
CAN | CAU | CAV | NAW | 89.0° | 134.9° |
HAN | CAN | CAU | CAT | 179.7° | 179.8° |
HAN | CAN | CAU | CAV | 0.2° | 0.0° |
OAO | CAV | CAU | CAT | 87.4° | 134.7° |
OAO | CAV | CAU | NAW | 178.8° | 180.0° |
OAO | CAV | NAW | CAX | 179.5° | 4.0° |
OAO | CAV | NAW | CAZ | 0.4° | 175.7° |
CAP | CAQ | NAR | HAQ | 180.0° | 180.0° |
HAP | CAP | CAQ | NAR | 179.4° | 180.0° |
HAP | CAP | CAQ | HAQ | 0.6° | 0.0° |
CAS | CAT | CAU | HAT | 180.0° | 180.0° |
CAS | CAT | CAU | CAV | 179.9° | 179.9° |
HAS | CAS | CAT | CAU | 179.8° | 180.0° |
HAS | CAS | CAT | HAT | 0.2° | 0.0° |
CAT | CAU | CAV | NAW | 91.5° | 45.4° |
HAT | CAT | CAU | CAV | 0.1° | 0.1° |
CAU | CAV | NAW | CAX | 0.7° | 175.9° |
CAU | CAV | NAW | CAZ | 179.2° | 4.3° |
CAV | NAW | CAX | CAZ | 179.9° | 179.7° |
CAV | NAW | CAX | CAY | 176.7° | 128.8° |
CAV | NAW | CAX | HAX | 63.3° | 9.1° |
CAV | NAW | CAX | HAXA | 56.7° | 111.4° |
CAV | NAW | CAZ | CBA | 136.8° | 128.8° |
CAV | NAW | CAZ | HAZ | 103.2° | 111.5° |
CAV | NAW | CAZ | HAZA | 16.8° | 9.1° |
NAW | CAX | CAY | HAX | 120.0° | 119.7° |
NAW | CAX | CAY | HAXA | 120.0° | 119.7° |
NAW | CAX | HAX | HAXA | 119.6° | 120.4° |
NAW | CAX | CAY | NBB | 49.0° | 53.8° |
NAW | CAX | CAY | HAY | 169.0° | 66.2° |
NAW | CAX | CAY | HAYA | 71.1° | 173.8° |
CAX | NAW | CAZ | CBA | 43.3° | 51.4° |
CAX | NAW | CAZ | HAZ | 76.6° | 68.3° |
CAX | NAW | CAZ | HAZA | 163.4° | 171.2° |
CAZ | NAW | CAX | CAY | 3.2° | 51.5° |
CAZ | NAW | CAX | HAX | 116.8° | 171.2° |
CAZ | NAW | CAX | HAXA | 123.2° | 68.3° |
NAW | CAZ | CBA | HAZ | 120.0° | 119.7° |
NAW | CAZ | CBA | HAZA | 120.0° | 119.7° |
NAW | CAZ | HAZ | HAZA | 119.1° | 120.5° |
NAW | CAZ | CBA | NBB | 44.6° | 53.7° |
NAW | CAZ | CBA | HBA | 164.6° | 173.8° |
NAW | CAZ | CBA | HBAA | 75.4° | 66.1° |
CAY | CAX | HAX | HAXA | 119.6° | 120.6° |
CAX | CAY | NBB | HAY | 120.0° | 120.0° |
CAX | CAY | NBB | HAYA | 120.0° | 119.9° |
CAX | CAY | HAY | HAYA | 118.7° | 120.0° |
CAX | CAY | NBB | CBA | 48.2° | 62.9° |
CAX | CAY | NBB | CBC | 81.9° | 172.7° |
HAX | CAX | CAY | NBB | 71.1° | 173.5° |
HAX | CAX | CAY | HAY | 49.0° | 53.5° |
HAX | CAX | CAY | HAYA | 168.9° | 66.5° |
HAXA | CAX | CAY | NBB | 169.0° | 65.9° |
HAXA | CAX | CAY | HAY | 71.0° | 174.1° |
HAXA | CAX | CAY | HAYA | 49.0° | 54.1° |
NBB | CAY | HAY | HAYA | 118.7° | 120.1° |
CAY | NBB | CBA | CAZ | 0.0° | 62.8° |
CAY | NBB | CBA | CBC | 130.4° | 124.4° |
CAY | NBB | CBA | HBA | 120.0° | 177.2° |
CAY | NBB | CBA | HBAA | 120.0° | 57.1° |
CAY | NBB | CBC | CBD | 126.7° | 76.0° |
CAY | NBB | CBC | HBC | 113.4° | 164.0° |
CAY | NBB | CBC | HBCA | 6.7° | 44.0° |
HAY | CAY | NBB | CBA | 168.2° | 57.2° |
HAY | CAY | NBB | CBC | 38.1° | 67.3° |
HAYA | CAY | NBB | CBA | 71.8° | 177.2° |
HAYA | CAY | NBB | CBC | 158.1° | 52.8° |
CBA | CAZ | HAZ | HAZA | 119.2° | 120.5° |
CAZ | CBA | NBB | HBA | 120.0° | 120.0° |
CAZ | CBA | NBB | HBAA | 120.0° | 119.9° |
CAZ | CBA | HBA | HBAA | 118.4° | 120.0° |
CAZ | CBA | NBB | CBC | 130.4° | 172.8° |
HAZ | CAZ | CBA | NBB | 75.4° | 66.0° |
HAZ | CAZ | CBA | HBA | 44.6° | 54.1° |
HAZ | CAZ | CBA | HBAA | 164.6° | 174.1° |
HAZA | CAZ | CBA | NBB | 164.6° | 173.4° |
HAZA | CAZ | CBA | HBA | 75.4° | 66.5° |
HAZA | CAZ | CBA | HBAA | 44.6° | 53.6° |
NBB | CBA | HBA | HBAA | 118.4° | 120.1° |
CBA | NBB | CBC | CBD | 100.5° | 159.4° |
CBA | NBB | CBC | HBC | 19.5° | 39.4° |
CBA | NBB | CBC | HBCA | 139.5° | 80.6° |
HBA | CBA | NBB | CBC | 109.6° | 52.8° |
HBAA | CBA | NBB | CBC | 10.4° | 67.3° |
NBB | CBC | CBD | HBC | 120.0° | 120.0° |
NBB | CBC | CBD | HBCA | 120.0° | 120.0° |
NBB | CBC | HBC | HBCA | 119.7° | 120.0° |
NBB | CBC | CBD | OBE | 99.4° | 64.8° |
NBB | CBC | CBD | HBD | 20.6° | 175.2° |
NBB | CBC | CBD | HBDA | 140.6° | 55.2° |
CBD | CBC | HBC | HBCA | 119.7° | 120.0° |
CBC | CBD | OBE | HBD | 120.0° | 119.9° |
CBC | CBD | OBE | HBDA | 120.0° | 120.0° |
CBC | CBD | HBD | HBDA | 119.8° | 120.0° |
CBC | CBD | OBE | HOBE | 180.0° | 180.0° |
HBC | CBC | CBD | OBE | 140.6° | 55.2° |
HBC | CBC | CBD | HBD | 99.4° | 64.8° |
HBC | CBC | CBD | HBDA | 20.6° | 175.2° |
HBCA | CBC | CBD | OBE | 20.6° | 175.2° |
HBCA | CBC | CBD | HBD | 140.6° | 55.2° |
HBCA | CBC | CBD | HBDA | 99.4° | 64.7° |
OBE | CBD | HBD | HBDA | 119.9° | 120.0° |
HBD | CBD | OBE | HOBE | 60.0° | 60.1° |
HBDA | CBD | OBE | HOBE | 60.0° | 60.0° |