HKT
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CBA | NAJ | doub | 1.32Å | 1.34Å | Aromatic |
CBA | CAY | sing | 1.38Å | 1.39Å | Aromatic |
NAJ | CAT | sing | 1.32Å | 1.35Å | Aromatic |
CAY | CAU | doub | 1.39Å | 1.40Å | Aromatic |
CAT | CAN | doub | 1.38Å | 1.40Å | Aromatic |
CAU | CAN | sing | 1.39Å | 1.39Å | Aromatic |
CAN | SAA | sing | 1.76Å | 1.63Å | |
CAZ | CAW | doub | 1.38Å | 1.40Å | Aromatic |
CAZ | CAX | sing | 1.38Å | 1.39Å | Aromatic |
CAW | CAR | sing | 1.38Å | 1.39Å | Aromatic |
CAX | CAS | doub | 1.38Å | 1.38Å | Aromatic |
CAR | FAB | sing | 1.35Å | 1.35Å | |
CAR | CAM | doub | 1.40Å | 1.39Å | Aromatic |
SAA | OAD | doub | 1.42Å | 1.44Å | |
SAA | OAC | doub | 1.42Å | 1.44Å | |
SAA | NAI | sing | 1.66Å | 1.62Å | |
CAS | CAM | sing | 1.39Å | 1.40Å | Aromatic |
CAM | CAL | sing | 1.48Å | 1.49Å | |
NAI | CAL | sing | 1.37Å | 1.33Å | Aromatic |
NAI | CAO | sing | 1.36Å | 1.34Å | Aromatic |
CAL | CAQ | doub | 1.36Å | 1.39Å | Aromatic |
CAO | CAP | doub | 1.35Å | 1.40Å | Aromatic |
CAQ | CAP | sing | 1.40Å | 1.40Å | Aromatic |
CAP | CAV | sing | 1.51Å | 1.53Å | |
CAV | NAK | sing | 1.47Å | 1.48Å | |
NAK | CBB | sing | 1.47Å | 1.47Å | |
CAO | H1 | sing | 1.08Å | 1.08Å | |
CAQ | H2 | sing | 1.08Å | 1.08Å | |
CAS | H3 | sing | 1.08Å | 1.08Å | |
CAT | H4 | sing | 1.08Å | 1.08Å | |
CAU | H5 | sing | 1.08Å | 1.08Å | |
CAV | H6 | sing | 1.09Å | 1.10Å | |
CAV | H7 | sing | 1.09Å | 1.10Å | |
CAW | H8 | sing | 1.08Å | 1.08Å | |
CAX | H9 | sing | 1.08Å | 1.08Å | |
CAY | H10 | sing | 1.08Å | 1.08Å | |
CAZ | H11 | sing | 1.08Å | 1.08Å | |
CBA | H12 | sing | 1.08Å | 1.08Å | |
CBB | H13 | sing | 1.09Å | 1.10Å | |
CBB | H14 | sing | 1.09Å | 1.10Å | |
CBB | H15 | sing | 1.09Å | 1.10Å | |
NAK | H16 | sing | 1.01Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
NAJ | CBA | CAY | 119.2° | 120.8° |
CBA | NAJ | CAT | 121.1° | 121.7° |
NAJ | CBA | H12 | 120.4° | 119.6° |
CBA | CAY | CAU | 120.3° | 119.2° |
CBA | CAY | H10 | 119.8° | 120.5° |
CAY | CBA | H12 | 120.4° | 119.6° |
NAJ | CAT | CAN | 122.9° | 120.8° |
NAJ | CAT | H4 | 118.6° | 119.6° |
CAY | CAU | CAN | 120.5° | 118.4° |
CAY | CAU | H5 | 119.8° | 120.8° |
CAU | CAY | H10 | 119.8° | 120.4° |
CAT | CAN | CAU | 116.0° | 119.2° |
CAT | CAN | SAA | 122.6° | 120.5° |
CAN | CAT | H4 | 118.6° | 119.6° |
CAU | CAN | SAA | 121.4° | 120.4° |
CAN | CAU | H5 | 119.8° | 120.8° |
CAN | SAA | OAD | 112.8° | 106.4° |
CAN | SAA | OAC | 112.2° | 106.4° |
CAN | SAA | NAI | 109.9° | 107.2° |
CAW | CAZ | CAX | 121.1° | 120.3° |
CAZ | CAW | CAR | 120.8° | 120.1° |
CAZ | CAW | H8 | 119.6° | 119.9° |
CAW | CAZ | H11 | 119.5° | 119.8° |
CAZ | CAX | CAS | 117.3° | 120.2° |
CAZ | CAX | H9 | 121.4° | 119.9° |
CAX | CAZ | H11 | 119.4° | 119.9° |
CAW | CAR | FAB | 119.1° | 120.1° |
CAW | CAR | CAM | 118.4° | 119.8° |
CAR | CAW | H8 | 119.6° | 119.9° |
CAX | CAS | CAM | 122.5° | 119.9° |
CAX | CAS | H3 | 118.8° | 120.0° |
CAS | CAX | H9 | 121.3° | 119.9° |
FAB | CAR | CAM | 122.6° | 120.1° |
CAR | CAM | CAS | 119.9° | 119.7° |
CAR | CAM | CAL | 122.9° | 120.1° |
OAD | SAA | OAC | 103.1° | 123.1° |
OAD | SAA | NAI | 112.1° | 106.4° |
OAC | SAA | NAI | 106.4° | 106.5° |
SAA | NAI | CAL | 124.0° | 125.6° |
SAA | NAI | CAO | 121.8° | 125.7° |
CAS | CAM | CAL | 117.2° | 120.2° |
CAM | CAS | H3 | 118.8° | 120.1° |
CAM | CAL | NAI | 129.2° | 126.1° |
CAM | CAL | CAQ | 126.1° | 126.1° |
CAL | NAI | CAO | 114.2° | 108.6° |
NAI | CAL | CAQ | 104.6° | 107.8° |
NAI | CAO | CAP | 105.7° | 108.5° |
NAI | CAO | H1 | 127.1° | 125.7° |
CAL | CAQ | CAP | 108.9° | 107.4° |
CAL | CAQ | H2 | 125.6° | 126.3° |
CAO | CAP | CAQ | 106.6° | 107.7° |
CAO | CAP | CAV | 126.7° | 126.1° |
CAP | CAO | H1 | 127.2° | 125.8° |
CAQ | CAP | CAV | 126.8° | 126.2° |
CAP | CAQ | H2 | 125.5° | 126.3° |
CAP | CAV | NAK | 112.8° | 109.5° |
CAP | CAV | H6 | 108.6° | 109.5° |
CAP | CAV | H7 | 108.6° | 109.5° |
CAV | NAK | CBB | 107.9° | 111.0° |
NAK | CAV | H6 | 108.7° | 109.5° |
NAK | CAV | H7 | 108.6° | 109.5° |
CAV | NAK | H16 | 109.9° | 111.0° |
NAK | CBB | H13 | 109.5° | 109.5° |
NAK | CBB | H14 | 109.5° | 109.5° |
NAK | CBB | H15 | 109.5° | 109.5° |
CBB | NAK | H16 | 109.9° | 111.0° |
H6 | CAV | H7 | 109.5° | 109.5° |
H13 | CBB | H14 | 109.5° | 109.5° |
H13 | CBB | H15 | 109.5° | 109.5° |
H14 | CBB | H15 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
NAJ | CBA | CAY | H12 | 180.0° | 179.7° |
NAJ | CBA | CAY | CAU | 0.5° | 0.3° |
CBA | NAJ | CAT | CAN | 1.2° | 0.0° |
CBA | NAJ | CAT | H4 | 178.8° | 180.0° |
NAJ | CBA | CAY | H10 | 179.4° | 179.7° |
CAY | CBA | NAJ | CAT | 1.0° | 0.3° |
CBA | CAY | CAU | H10 | 180.0° | 179.9° |
CBA | CAY | CAU | CAN | 0.2° | 0.1° |
CBA | CAY | CAU | H5 | 179.8° | 180.0° |
NAJ | CAT | CAN | H4 | 180.0° | 180.0° |
NAJ | CAT | CAN | CAU | 0.8° | 0.3° |
NAJ | CAT | CAN | SAA | 180.0° | 180.0° |
CAT | NAJ | CBA | H12 | 179.0° | 180.0° |
CAY | CAU | CAN | CAT | 0.3° | 0.3° |
CAY | CAU | CAN | H5 | 180.0° | 180.0° |
CAY | CAU | CAN | SAA | 179.5° | 180.0° |
CAU | CAY | CBA | H12 | 179.5° | 180.0° |
CAT | CAN | CAU | SAA | 179.2° | 179.7° |
CAT | CAN | SAA | OAD | 24.6° | 29.4° |
CAT | CAN | SAA | OAC | 140.6° | 162.3° |
CAT | CAN | SAA | NAI | 101.2° | 84.1° |
CAT | CAN | CAU | H5 | 179.7° | 179.7° |
CAU | CAN | SAA | OAD | 156.2° | 150.3° |
CAU | CAN | SAA | OAC | 40.3° | 17.4° |
CAU | CAN | SAA | NAI | 77.9° | 96.2° |
CAU | CAN | CAT | H4 | 179.2° | 179.7° |
CAN | CAU | CAY | H10 | 179.8° | 180.0° |
CAN | SAA | OAD | OAC | 121.3° | 122.9° |
CAN | SAA | OAD | NAI | 124.7° | 114.1° |
CAN | SAA | OAC | NAI | 120.2° | 114.1° |
CAN | SAA | NAI | CAL | 62.9° | 105.0° |
CAN | SAA | NAI | CAO | 117.1° | 75.0° |
SAA | CAN | CAT | H4 | 0.0° | 0.0° |
SAA | CAN | CAU | H5 | 0.5° | 0.0° |
CAW | CAZ | CAX | H11 | 180.0° | 179.7° |
CAZ | CAW | CAR | H8 | 180.0° | 180.0° |
CAW | CAZ | CAX | CAS | 0.3° | 0.3° |
CAZ | CAW | CAR | FAB | 179.9° | 179.9° |
CAZ | CAW | CAR | CAM | 0.4° | 0.0° |
CAW | CAZ | CAX | H9 | 179.7° | 179.6° |
CAX | CAZ | CAW | CAR | 0.1° | 0.3° |
CAZ | CAX | CAS | H9 | 180.0° | 180.0° |
CAZ | CAX | CAS | CAM | 1.1° | 0.0° |
CAZ | CAX | CAS | H3 | 178.9° | 180.0° |
CAX | CAZ | CAW | H8 | 179.9° | 179.7° |
CAW | CAR | FAB | CAM | 179.7° | 179.9° |
CAW | CAR | CAM | CAS | 1.2° | 0.3° |
CAW | CAR | CAM | CAL | 177.9° | 180.0° |
CAR | CAW | CAZ | H11 | 179.9° | 180.0° |
CAX | CAS | CAM | CAR | 1.7° | 0.3° |
CAX | CAS | CAM | H3 | 180.0° | 180.0° |
CAX | CAS | CAM | CAL | 178.5° | 180.0° |
CAS | CAX | CAZ | H11 | 179.7° | 179.9° |
FAB | CAR | CAM | CAS | 179.0° | 179.8° |
FAB | CAR | CAM | CAL | 2.4° | 0.1° |
FAB | CAR | CAW | H8 | 0.1° | 0.1° |
CAR | CAM | CAS | CAL | 176.8° | 179.7° |
CAR | CAM | CAL | NAI | 122.6° | 114.4° |
CAR | CAM | CAL | CAQ | 61.6° | 65.2° |
CAR | CAM | CAS | H3 | 178.4° | 179.7° |
CAM | CAR | CAW | H8 | 179.6° | 180.0° |
OAD | SAA | OAC | NAI | 118.1° | 122.9° |
OAD | SAA | NAI | CAL | 63.4° | 141.5° |
OAD | SAA | NAI | CAO | 116.6° | 38.6° |
OAC | SAA | NAI | CAL | 175.4° | 8.6° |
OAC | SAA | NAI | CAO | 4.6° | 171.5° |
SAA | NAI | CAL | CAM | 2.6° | 0.3° |
SAA | NAI | CAL | CAO | 180.0° | 180.0° |
SAA | NAI | CAL | CAQ | 179.1° | 180.0° |
SAA | NAI | CAO | CAP | 179.3° | 179.8° |
SAA | NAI | CAO | H1 | 0.7° | 0.1° |
CAS | CAM | CAL | NAI | 60.7° | 65.8° |
CAS | CAM | CAL | CAQ | 115.1° | 114.5° |
CAM | CAS | CAX | H9 | 178.9° | 179.9° |
CAM | CAL | NAI | CAQ | 176.5° | 179.7° |
CAM | CAL | NAI | CAO | 177.4° | 179.7° |
CAM | CAL | CAQ | CAP | 177.4° | 180.0° |
CAM | CAL | CAQ | H2 | 2.7° | 0.1° |
CAL | CAM | CAS | H3 | 1.5° | 0.1° |
CAL | NAI | CAO | CAP | 0.8° | 0.2° |
NAI | CAL | CAQ | CAP | 0.7° | 0.3° |
CAL | NAI | CAO | H1 | 179.3° | 179.9° |
NAI | CAL | CAQ | H2 | 179.3° | 179.8° |
CAO | NAI | CAL | CAQ | 0.9° | 0.1° |
NAI | CAO | CAP | H1 | 180.0° | 179.7° |
NAI | CAO | CAP | CAQ | 0.2° | 0.4° |
NAI | CAO | CAP | CAV | 179.6° | 179.7° |
CAL | CAQ | CAP | CAO | 0.3° | 0.4° |
CAL | CAQ | CAP | H2 | 180.0° | 179.9° |
CAL | CAQ | CAP | CAV | 179.0° | 179.6° |
CAO | CAP | CAQ | CAV | 179.3° | 180.0° |
CAO | CAP | CAV | NAK | 83.5° | 90.0° |
CAO | CAP | CAQ | H2 | 179.7° | 179.7° |
CAO | CAP | CAV | H6 | 156.0° | 150.0° |
CAO | CAP | CAV | H7 | 37.0° | 30.0° |
CAQ | CAP | CAV | NAK | 97.3° | 90.0° |
CAQ | CAP | CAO | H1 | 179.8° | 180.0° |
CAQ | CAP | CAV | H6 | 23.2° | 30.0° |
CAQ | CAP | CAV | H7 | 142.2° | 150.0° |
CAP | CAV | NAK | H6 | 120.5° | 120.0° |
CAP | CAV | NAK | H7 | 120.5° | 120.0° |
CAP | CAV | NAK | CBB | 69.9° | 180.0° |
CAV | CAP | CAO | H1 | 0.4° | 0.0° |
CAV | CAP | CAQ | H2 | 1.0° | 0.3° |
CAP | CAV | H6 | H7 | 118.5° | 120.0° |
CAP | CAV | NAK | H16 | 170.4° | 56.1° |
CAV | NAK | CBB | H16 | 119.8° | 124.0° |
NAK | CAV | H6 | H7 | 118.5° | 120.0° |
CAV | NAK | CBB | H13 | 180.0° | 60.0° |
CAV | NAK | CBB | H14 | 60.0° | 60.0° |
CAV | NAK | CBB | H15 | 60.0° | 180.0° |
CBB | NAK | CAV | H6 | 50.6° | 60.0° |
CBB | NAK | CAV | H7 | 169.6° | 60.0° |
NAK | CBB | H13 | H14 | 120.0° | 120.0° |
NAK | CBB | H13 | H15 | 120.0° | 120.0° |
NAK | CBB | H14 | H15 | 120.0° | 120.0° |
H3 | CAS | CAX | H9 | 1.1° | 0.0° |
H5 | CAU | CAY | H10 | 0.2° | 0.1° |
H6 | CAV | NAK | H16 | 69.1° | 176.0° |
H7 | CAV | NAK | H16 | 49.9° | 63.9° |
H8 | CAW | CAZ | H11 | 0.1° | 0.0° |
H9 | CAX | CAZ | H11 | 0.3° | 0.1° |
H10 | CAY | CBA | H12 | 0.5° | 0.1° |
H13 | CBB | H14 | H15 | 120.0° | 120.0° |
H13 | CBB | NAK | H16 | 60.2° | 176.0° |
H14 | CBB | NAK | H16 | 179.7° | 63.9° |
H15 | CBB | NAK | H16 | 59.8° | 56.0° |