KLQ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAN | CBB | sing | 1.55Å | 1.52Å | |
CAN | CBC | sing | 1.56Å | 1.52Å | |
CBB | OAQ | sing | 1.44Å | 1.43Å | |
CBB | CAL | sing | 1.54Å | 1.52Å | |
OAQ | CBD | sing | 1.43Å | 1.41Å | |
CAL | CAM | sing | 1.54Å | 1.51Å | |
CBC | CAM | sing | 1.55Å | 1.52Å | |
CBC | NBE | sing | 1.48Å | 1.47Å | |
CBD | NBE | sing | 1.47Å | 1.45Å | |
CBD | CAO | sing | 1.53Å | 1.54Å | |
NBE | CAS | sing | 1.33Å | 1.39Å | |
CAO | NBF | sing | 1.47Å | 1.47Å | |
OAB | CAS | doub | 1.22Å | 1.22Å | |
CAS | CAZ | sing | 1.48Å | 1.45Å | |
NBF | CAZ | sing | 1.37Å | 1.39Å | |
NBF | CAJ | sing | 1.34Å | 1.36Å | |
CAZ | CAW | doub | 1.37Å | 1.37Å | |
CAJ | CAX | doub | 1.38Å | 1.36Å | |
CAW | OAD | sing | 1.36Å | 1.37Å | |
CAW | CBA | sing | 1.47Å | 1.45Å | |
CAX | CBA | sing | 1.47Å | 1.43Å | |
CAX | CAR | sing | 1.47Å | 1.46Å | |
CBA | OAC | doub | 1.22Å | 1.21Å | |
OAA | CAR | doub | 1.22Å | 1.21Å | |
CAR | NAP | sing | 1.35Å | 1.37Å | |
NAP | CAK | sing | 1.47Å | 1.43Å | |
CAK | CAY | sing | 1.51Å | 1.50Å | |
FAF | CAU | sing | 1.35Å | 1.32Å | |
CAY | CAU | doub | 1.38Å | 1.38Å | Aromatic |
CAY | CAV | sing | 1.38Å | 1.39Å | Aromatic |
FAG | CAV | sing | 1.35Å | 1.34Å | |
CAU | CAH | sing | 1.38Å | 1.38Å | Aromatic |
CAV | CAI | doub | 1.38Å | 1.38Å | Aromatic |
CAH | CAT | doub | 1.38Å | 1.38Å | Aromatic |
CAI | CAT | sing | 1.38Å | 1.37Å | Aromatic |
CAT | FAE | sing | 1.35Å | 1.34Å | |
CAH | H1 | sing | 1.08Å | 1.08Å | |
CAI | H2 | sing | 1.08Å | 1.08Å | |
CAJ | H3 | sing | 1.08Å | 1.08Å | |
CAK | H4 | sing | 1.09Å | 1.10Å | |
CAK | H5 | sing | 1.09Å | 1.10Å | |
CAL | H6 | sing | 1.09Å | 1.10Å | |
CAL | H7 | sing | 1.09Å | 1.10Å | |
CAM | H8 | sing | 1.09Å | 1.10Å | |
CAM | H9 | sing | 1.09Å | 1.10Å | |
CAN | H10 | sing | 1.09Å | 1.10Å | |
CAN | H11 | sing | 1.09Å | 1.10Å | |
CAO | H12 | sing | 1.09Å | 1.10Å | |
CAO | H13 | sing | 1.09Å | 1.10Å | |
CBB | H14 | sing | 1.09Å | 1.10Å | |
CBC | H15 | sing | 1.09Å | 1.10Å | |
CBD | H16 | sing | 1.09Å | 1.10Å | |
NAP | H17 | sing | 0.97Å | 1.00Å | |
OAD | H18 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CBB | CAN | CBC | 97.5° | 100.6° |
CAN | CBB | OAQ | 106.9° | 107.0° |
CAN | CBB | CAL | 105.7° | 103.5° |
CBB | CAN | H10 | 112.4° | 111.2° |
CBB | CAN | H11 | 112.3° | 111.2° |
CAN | CBB | H14 | 110.5° | 112.4° |
CAN | CBC | CAM | 106.5° | 102.7° |
CAN | CBC | NBE | 105.7° | 104.1° |
CBC | CAN | H10 | 112.3° | 111.1° |
CBC | CAN | H11 | 112.4° | 111.3° |
CAN | CBC | H15 | 112.1° | 114.3° |
OAQ | CBB | CAL | 111.0° | 108.2° |
CBB | OAQ | CBD | 118.7° | 114.4° |
OAQ | CBB | H14 | 112.0° | 112.2° |
CBB | CAL | CAM | 104.5° | 106.5° |
CBB | CAL | H6 | 110.7° | 110.1° |
CBB | CAL | H7 | 110.7° | 110.1° |
CAL | CBB | H14 | 110.5° | 113.0° |
OAQ | CBD | NBE | 112.4° | 108.1° |
OAQ | CBD | CAO | 109.5° | 107.9° |
OAQ | CBD | H16 | 109.2° | 107.8° |
CAL | CAM | CBC | 105.1° | 105.6° |
CAM | CAL | H6 | 110.7° | 110.1° |
CAM | CAL | H7 | 110.7° | 110.1° |
CAL | CAM | H8 | 110.5° | 110.2° |
CAL | CAM | H9 | 110.5° | 110.3° |
CAM | CBC | NBE | 106.9° | 105.8° |
CBC | CAM | H8 | 110.6° | 110.2° |
CBC | CAM | H9 | 110.6° | 110.3° |
CAM | CBC | H15 | 112.1° | 114.2° |
CBC | NBE | CBD | 117.7° | 117.7° |
CBC | NBE | CAS | 116.3° | 121.6° |
NBE | CBC | H15 | 113.0° | 114.5° |
NBE | CBD | CAO | 109.5° | 117.5° |
CBD | NBE | CAS | 126.0° | 120.6° |
NBE | CBD | H16 | 108.7° | 107.5° |
CBD | CAO | NBF | 113.9° | 118.0° |
CBD | CAO | H12 | 108.3° | 107.7° |
CBD | CAO | H13 | 108.3° | 107.7° |
CAO | CBD | H16 | 107.6° | 107.7° |
NBE | CAS | OAB | 120.9° | 118.8° |
NBE | CAS | CAZ | 117.4° | 122.4° |
CAO | NBF | CAZ | 122.4° | 119.6° |
CAO | NBF | CAJ | 119.7° | 117.8° |
NBF | CAO | H12 | 108.3° | 107.8° |
NBF | CAO | H13 | 108.3° | 107.7° |
OAB | CAS | CAZ | 121.6° | 118.8° |
CAS | CAZ | NBF | 117.9° | 121.4° |
CAS | CAZ | CAW | 120.3° | 117.8° |
CAZ | NBF | CAJ | 117.8° | 122.6° |
NBF | CAZ | CAW | 121.8° | 120.8° |
NBF | CAJ | CAX | 124.1° | 122.0° |
NBF | CAJ | H3 | 118.0° | 119.0° |
CAZ | CAW | OAD | 120.5° | 120.5° |
CAZ | CAW | CBA | 120.5° | 119.1° |
CAJ | CAX | CBA | 119.9° | 118.3° |
CAJ | CAX | CAR | 119.0° | 120.9° |
CAX | CAJ | H3 | 118.0° | 119.0° |
OAD | CAW | CBA | 119.0° | 120.4° |
CAW | OAD | H18 | 109.5° | 114.0° |
CAW | CBA | CAX | 115.8° | 117.2° |
CAW | CBA | OAC | 118.5° | 121.3° |
CBA | CAX | CAR | 121.0° | 120.8° |
CAX | CBA | OAC | 125.6° | 121.4° |
CAX | CAR | OAA | 117.4° | 120.0° |
CAX | CAR | NAP | 123.9° | 120.0° |
OAA | CAR | NAP | 118.7° | 120.0° |
CAR | NAP | CAK | 126.0° | 120.0° |
CAR | NAP | H17 | 117.0° | 120.0° |
NAP | CAK | CAY | 112.7° | 109.4° |
NAP | CAK | H4 | 108.6° | 109.4° |
NAP | CAK | H5 | 108.7° | 109.5° |
CAK | NAP | H17 | 117.0° | 120.0° |
CAK | CAY | CAU | 123.4° | 120.0° |
CAK | CAY | CAV | 124.0° | 120.0° |
CAY | CAK | H4 | 108.6° | 109.5° |
CAY | CAK | H5 | 108.6° | 109.5° |
FAF | CAU | CAY | 118.8° | 120.0° |
FAF | CAU | CAH | 115.9° | 120.0° |
CAU | CAY | CAV | 112.6° | 120.0° |
CAY | CAU | CAH | 125.2° | 120.0° |
CAY | CAV | FAG | 118.6° | 120.0° |
CAY | CAV | CAI | 126.5° | 120.0° |
FAG | CAV | CAI | 114.9° | 120.0° |
CAU | CAH | CAT | 117.1° | 120.0° |
CAU | CAH | H1 | 121.5° | 120.0° |
CAV | CAI | CAT | 115.9° | 119.9° |
CAV | CAI | H2 | 122.0° | 120.0° |
CAH | CAT | CAI | 122.7° | 120.0° |
CAH | CAT | FAE | 118.8° | 120.0° |
CAT | CAH | H1 | 121.5° | 120.0° |
CAI | CAT | FAE | 118.5° | 119.9° |
CAT | CAI | H2 | 122.0° | 120.0° |
H4 | CAK | H5 | 109.5° | 109.5° |
H6 | CAL | H7 | 109.5° | 110.0° |
H8 | CAM | H9 | 109.5° | 110.2° |
H10 | CAN | H11 | 109.5° | 111.1° |
H12 | CAO | H13 | 109.5° | 107.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CBB | CAN | CBC | H10 | 118.0° | 117.8° |
CBB | CAN | CBC | H11 | 118.0° | 117.8° |
CAN | CBB | OAQ | CAL | 114.8° | 110.9° |
CAN | CBB | OAQ | H14 | 121.2° | 123.7° |
CAN | CBB | CAL | H14 | 119.6° | 121.9° |
CAN | CBB | OAQ | CBD | 56.6° | 66.5° |
CAN | CBB | CAL | CAM | 31.7° | 25.3° |
CBB | CAN | CBC | CAM | 41.0° | 44.2° |
CBB | CAN | CBC | NBE | 72.5° | 65.9° |
CAN | CBB | CAL | H6 | 151.0° | 94.0° |
CAN | CBB | CAL | H7 | 87.5° | 144.6° |
CBB | CAN | H10 | H11 | 125.6° | 124.4° |
CBB | CAN | CBC | H15 | 164.0° | 168.5° |
CBC | CAN | CBB | OAQ | 74.0° | 71.3° |
CBC | CAN | CBB | CAL | 44.3° | 42.8° |
CAN | CBC | CAM | CAL | 23.3° | 29.1° |
CAN | CBC | CAM | NBE | 112.7° | 108.9° |
CAN | CBC | CAM | H15 | 123.0° | 124.3° |
CAN | CBC | NBE | H15 | 123.0° | 125.5° |
CAN | CBC | NBE | CBD | 54.8° | 60.2° |
CAN | CBC | NBE | CAS | 124.9° | 119.6° |
CAN | CBC | CAM | H8 | 142.6° | 148.1° |
CAN | CBC | CAM | H9 | 96.0° | 90.0° |
CBC | CAN | H10 | H11 | 125.6° | 124.5° |
CBC | CAN | CBB | H14 | 163.9° | 165.0° |
OAQ | CBB | CAL | H14 | 124.9° | 124.9° |
OAQ | CBB | CAL | CAM | 83.8° | 87.9° |
CBB | OAQ | CBD | NBE | 31.1° | 50.8° |
CBB | OAQ | CBD | CAO | 152.9° | 178.8° |
OAQ | CBB | CAL | H6 | 35.4° | 152.8° |
OAQ | CBB | CAL | H7 | 157.0° | 31.4° |
OAQ | CBB | CAN | H10 | 168.0° | 170.9° |
OAQ | CBB | CAN | H11 | 44.0° | 46.6° |
CBB | OAQ | CBD | H16 | 89.5° | 65.1° |
CAL | CBB | OAQ | CBD | 58.2° | 44.4° |
CBB | CAL | CAM | H6 | 119.2° | 119.3° |
CBB | CAL | CAM | H7 | 119.2° | 119.3° |
CBB | CAL | CAM | CBC | 5.0° | 2.5° |
CBB | CAL | H6 | H7 | 122.3° | 121.5° |
CBB | CAL | CAM | H8 | 114.3° | 121.5° |
CBB | CAL | CAM | H9 | 124.3° | 116.6° |
CAL | CBB | CAN | H10 | 73.7° | 75.0° |
CAL | CBB | CAN | H11 | 162.3° | 160.7° |
OAQ | CBD | NBE | CBC | 30.3° | 49.4° |
OAQ | CBD | NBE | CAO | 121.9° | 122.3° |
OAQ | CBD | NBE | H16 | 120.9° | 116.1° |
OAQ | CBD | CAO | H16 | 118.5° | 116.1° |
OAQ | CBD | NBE | CAS | 149.3° | 130.4° |
OAQ | CBD | CAO | NBF | 163.2° | 127.9° |
OAQ | CBD | CAO | H12 | 42.6° | 5.7° |
OAQ | CBD | CAO | H13 | 76.1° | 109.9° |
CBD | OAQ | CBB | H14 | 177.7° | 169.8° |
CAL | CAM | CBC | H8 | 119.3° | 119.0° |
CAL | CAM | CBC | H9 | 119.3° | 119.1° |
CAL | CAM | CBC | NBE | 89.4° | 79.7° |
CAM | CAL | H6 | H7 | 122.3° | 121.5° |
CAL | CAM | H8 | H9 | 122.0° | 121.9° |
CAM | CAL | CBB | H14 | 151.3° | 147.2° |
CAL | CAM | CBC | H15 | 146.3° | 153.4° |
CAM | CBC | NBE | H15 | 123.7° | 126.7° |
CAM | CBC | NBE | CBD | 58.5° | 47.7° |
CAM | CBC | NBE | CAS | 121.9° | 132.5° |
CBC | CAM | CAL | H6 | 124.2° | 121.8° |
CBC | CAM | CAL | H7 | 114.2° | 116.8° |
CBC | CAM | H8 | H9 | 122.1° | 121.9° |
CAM | CBC | CAN | H10 | 77.0° | 73.5° |
CAM | CBC | CAN | H11 | 159.0° | 162.1° |
CBC | NBE | CBD | CAS | 179.6° | 179.8° |
CBC | NBE | CBD | CAO | 152.2° | 171.7° |
CBC | NBE | CAS | OAB | 0.6° | 5.3° |
CBC | NBE | CAS | CAZ | 179.9° | 173.8° |
NBE | CBC | CAM | H8 | 29.9° | 39.3° |
NBE | CBC | CAM | H9 | 151.3° | 161.1° |
NBE | CBC | CAN | H10 | 169.5° | 176.3° |
NBE | CBC | CAN | H11 | 45.5° | 51.9° |
CBC | NBE | CBD | H16 | 90.6° | 66.7° |
NBE | CBD | CAO | H16 | 117.9° | 121.5° |
NBE | CBD | CAO | NBF | 39.6° | 5.5° |
CBD | NBE | CAS | OAB | 179.7° | 174.9° |
CBD | NBE | CAS | CAZ | 0.2° | 6.0° |
NBE | CBD | CAO | H12 | 81.0° | 116.7° |
NBE | CBD | CAO | H13 | 160.3° | 127.7° |
CBD | NBE | CBC | H15 | 177.8° | 174.4° |
CAO | CBD | NBE | CAS | 27.5° | 8.1° |
CBD | CAO | NBF | H12 | 120.6° | 122.2° |
CBD | CAO | NBF | H13 | 120.7° | 122.1° |
CBD | CAO | NBF | CAZ | 28.7° | 1.0° |
CBD | CAO | NBF | CAJ | 150.9° | 179.0° |
CBD | CAO | H12 | H13 | 118.0° | 115.8° |
NBE | CAS | OAB | CAZ | 179.5° | 179.2° |
NBE | CAS | CAZ | NBF | 15.8° | 1.0° |
NBE | CAS | CAZ | CAW | 164.6° | 178.8° |
CAS | NBE | CBC | H15 | 1.9° | 5.8° |
CAS | NBE | CBD | H16 | 89.7° | 113.5° |
CAO | NBF | CAZ | CAS | 0.3° | 1.5° |
CAO | NBF | CAZ | CAJ | 179.6° | 179.9° |
CAO | NBF | CAZ | CAW | 179.9° | 178.7° |
CAO | NBF | CAJ | CAX | 179.5° | 178.4° |
CAO | NBF | CAJ | H3 | 0.5° | 1.3° |
NBF | CAO | H12 | H13 | 118.0° | 115.9° |
NBF | CAO | CBD | H16 | 78.2° | 115.9° |
OAB | CAS | CAZ | NBF | 164.7° | 179.8° |
OAB | CAS | CAZ | CAW | 14.9° | 0.4° |
CAS | CAZ | NBF | CAW | 179.6° | 179.8° |
CAS | CAZ | NBF | CAJ | 179.9° | 178.6° |
CAS | CAZ | CAW | OAD | 0.4° | 0.7° |
CAS | CAZ | CAW | CBA | 179.9° | 179.9° |
CAZ | NBF | CAJ | CAX | 0.9° | 1.5° |
NBF | CAZ | CAW | OAD | 180.0° | 179.5° |
NBF | CAZ | CAW | CBA | 0.3° | 0.2° |
CAZ | NBF | CAJ | H3 | 179.1° | 178.8° |
CAZ | NBF | CAO | H12 | 92.0° | 121.2° |
CAZ | NBF | CAO | H13 | 149.3° | 123.1° |
CAJ | NBF | CAZ | CAW | 0.5° | 1.2° |
NBF | CAJ | CAX | H3 | 180.0° | 179.7° |
NBF | CAJ | CAX | CBA | 1.1° | 0.4° |
NBF | CAJ | CAX | CAR | 179.1° | 179.5° |
CAJ | NBF | CAO | H12 | 88.4° | 58.9° |
CAJ | NBF | CAO | H13 | 30.3° | 56.9° |
CAZ | CAW | OAD | CBA | 179.7° | 179.4° |
CAZ | CAW | CBA | CAX | 0.4° | 1.1° |
CAZ | CAW | CBA | OAC | 179.9° | 178.9° |
CAZ | CAW | OAD | H18 | 6.4° | 179.4° |
CAJ | CAX | CBA | CAW | 0.8° | 0.8° |
CAJ | CAX | CBA | CAR | 177.9° | 179.9° |
CAJ | CAX | CBA | OAC | 179.5° | 179.2° |
CAJ | CAX | CAR | OAA | 5.8° | 5.6° |
CAJ | CAX | CAR | NAP | 176.0° | 174.3° |
OAD | CAW | CBA | CAX | 179.8° | 179.5° |
OAD | CAW | CBA | OAC | 0.2° | 0.5° |
CAW | CBA | CAX | OAC | 179.6° | 180.0° |
CAW | CBA | CAX | CAR | 178.7° | 179.3° |
CBA | CAW | OAD | H18 | 173.9° | 0.0° |
CBA | CAX | CAR | OAA | 172.1° | 174.4° |
CBA | CAX | CAR | NAP | 6.0° | 5.7° |
CBA | CAX | CAJ | H3 | 178.9° | 179.8° |
CAR | CAX | CBA | OAC | 1.6° | 0.8° |
CAX | CAR | OAA | NAP | 178.2° | 179.9° |
CAX | CAR | NAP | CAK | 177.9° | 174.9° |
CAR | CAX | CAJ | H3 | 0.9° | 0.2° |
CAX | CAR | NAP | H17 | 2.1° | 5.1° |
OAA | CAR | NAP | CAK | 0.2° | 5.0° |
OAA | CAR | NAP | H17 | 179.8° | 175.0° |
CAR | NAP | CAK | H17 | 180.0° | 180.0° |
CAR | NAP | CAK | CAY | 102.4° | 180.0° |
CAR | NAP | CAK | H4 | 137.1° | 60.0° |
CAR | NAP | CAK | H5 | 18.1° | 60.0° |
NAP | CAK | CAY | H4 | 120.5° | 120.0° |
NAP | CAK | CAY | H5 | 120.5° | 120.0° |
NAP | CAK | CAY | CAU | 123.3° | 90.1° |
NAP | CAK | CAY | CAV | 54.8° | 90.0° |
NAP | CAK | H4 | H5 | 118.5° | 120.0° |
CAK | CAY | CAU | FAF | 1.3° | 0.1° |
CAK | CAY | CAU | CAV | 178.3° | 179.9° |
CAK | CAY | CAV | FAG | 1.4° | 0.4° |
CAK | CAY | CAU | CAH | 179.4° | 179.9° |
CAK | CAY | CAV | CAI | 179.1° | 179.8° |
CAY | CAK | H4 | H5 | 118.5° | 120.0° |
CAY | CAK | NAP | H17 | 77.6° | 0.0° |
FAF | CAU | CAY | CAH | 179.4° | 180.0° |
FAF | CAU | CAY | CAV | 179.6° | 180.0° |
FAF | CAU | CAH | CAT | 179.9° | 180.0° |
FAF | CAU | CAH | H1 | 0.1° | 0.2° |
CAU | CAY | CAV | FAG | 179.7° | 179.7° |
CAU | CAY | CAV | CAI | 0.8° | 0.3° |
CAY | CAU | CAH | CAT | 0.7° | 0.0° |
CAY | CAU | CAH | H1 | 179.3° | 179.8° |
CAU | CAY | CAK | H4 | 116.2° | 150.0° |
CAU | CAY | CAK | H5 | 2.8° | 29.9° |
CAY | CAV | FAG | CAI | 179.5° | 179.4° |
CAV | CAY | CAU | CAH | 1.1° | 0.0° |
CAY | CAV | CAI | CAT | 0.2° | 0.6° |
CAY | CAV | CAI | H2 | 179.8° | 180.0° |
CAV | CAY | CAK | H4 | 65.7° | 29.9° |
CAV | CAY | CAK | H5 | 175.3° | 150.0° |
FAG | CAV | CAI | CAT | 179.6° | 180.0° |
FAG | CAV | CAI | H2 | 0.3° | 0.6° |
CAU | CAH | CAT | H1 | 180.0° | 179.8° |
CAU | CAH | CAT | CAI | 0.0° | 0.3° |
CAU | CAH | CAT | FAE | 180.0° | 179.8° |
CAV | CAI | CAT | CAH | 0.3° | 0.6° |
CAV | CAI | CAT | H2 | 180.0° | 179.4° |
CAV | CAI | CAT | FAE | 179.7° | 179.4° |
CAH | CAT | CAI | FAE | 180.0° | 180.0° |
CAH | CAT | CAI | H2 | 179.7° | 180.0° |
CAI | CAT | CAH | H1 | 179.9° | 180.0° |
FAE | CAT | CAH | H1 | 0.0° | 0.0° |
FAE | CAT | CAI | H2 | 0.3° | 0.0° |
H4 | CAK | NAP | H17 | 42.9° | 120.0° |
H5 | CAK | NAP | H17 | 161.9° | 120.0° |
H6 | CAL | CAM | H8 | 4.9° | 119.2° |
H6 | CAL | CAM | H9 | 116.4° | 2.6° |
H6 | CAL | CBB | H14 | 89.4° | 27.9° |
H7 | CAL | CAM | H8 | 126.5° | 2.3° |
H7 | CAL | CAM | H9 | 5.1° | 124.1° |
H7 | CAL | CBB | H14 | 32.1° | 93.5° |
H8 | CAM | CBC | H15 | 94.4° | 87.5° |
H9 | CAM | CBC | H15 | 27.0° | 34.3° |
H10 | CAN | CBB | H14 | 45.9° | 47.3° |
H10 | CAN | CBC | H15 | 46.0° | 50.7° |
H11 | CAN | CBB | H14 | 78.1° | 77.0° |
H11 | CAN | CBC | H15 | 78.1° | 73.7° |
H12 | CAO | CBD | H16 | 161.1° | 121.8° |
H13 | CAO | CBD | H16 | 42.4° | 6.2° |