J0A
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
OAU | SAT | doub | 1.42Å | 1.63Å | |
NAW | SAT | sing | 1.66Å | 1.70Å | |
CAR | CAL | sing | 1.53Å | 1.54Å | |
SAT | OAS | sing | 1.52Å | 1.62Å | |
SAT | OAV | doub | 1.42Å | 1.62Å | |
OAS | CAQ | sing | 1.43Å | 1.38Å | |
CAM | CAL | sing | 1.49Å | 1.56Å | |
CAM | CAN | doub | 1.35Å | 1.56Å | |
CAL | CAQ | sing | 1.52Å | 1.48Å | |
CAL | CAK | sing | 1.55Å | 1.45Å | |
CAN | CAJ | sing | 1.48Å | 1.55Å | |
CAQ | CAP | sing | 1.55Å | 1.56Å | |
OAX | CAY | sing | 1.43Å | 1.40Å | |
OAX | CAB | sing | 1.36Å | 1.40Å | |
CAA | CAB | doub | 1.36Å | 1.37Å | Aromatic |
CAA | CAF | sing | 1.40Å | 1.41Å | Aromatic |
CAP | CAO | sing | 1.55Å | 1.65Å | |
CAJ | CAF | doub | 1.41Å | 1.40Å | Aromatic |
CAJ | CAI | sing | 1.40Å | 1.43Å | Aromatic |
CAK | CAI | sing | 1.49Å | 1.51Å | |
CAK | CAO | sing | 1.53Å | 1.54Å | |
CAB | CAC | sing | 1.40Å | 1.33Å | Aromatic |
CAF | CAE | sing | 1.42Å | 1.37Å | Aromatic |
CAI | CAH | doub | 1.38Å | 1.47Å | Aromatic |
CAC | OAZ | sing | 1.36Å | 1.36Å | |
CAC | CAD | doub | 1.36Å | 1.33Å | Aromatic |
CAE | CAD | sing | 1.41Å | 1.36Å | Aromatic |
CAE | CAG | doub | 1.40Å | 1.36Å | Aromatic |
CAH | CAG | sing | 1.37Å | 1.47Å | Aromatic |
OAZ | SBA | sing | 1.52Å | 1.64Å | |
NBD | SBA | sing | 1.66Å | 1.65Å | |
SBA | OBB | doub | 1.42Å | 1.61Å | |
SBA | OBC | doub | 1.42Å | 1.55Å | |
CAY | H1 | sing | 1.09Å | 1.10Å | |
CAY | H2 | sing | 1.09Å | 1.10Å | |
CAY | H3 | sing | 1.09Å | 1.10Å | |
CAA | H4 | sing | 1.08Å | 1.08Å | |
CAN | H5 | sing | 1.08Å | 1.08Å | |
CAM | H6 | sing | 1.08Å | 1.08Å | |
CAR | H7 | sing | 1.09Å | 1.10Å | |
CAR | H8 | sing | 1.09Å | 1.10Å | |
CAR | H9 | sing | 1.09Å | 1.10Å | |
CAQ | H10 | sing | 1.09Å | 1.10Å | |
NAW | H11 | sing | 0.97Å | 1.00Å | |
NAW | H12 | sing | 0.97Å | 1.00Å | |
CAP | H13 | sing | 1.09Å | 1.10Å | |
CAP | H14 | sing | 1.09Å | 1.10Å | |
CAO | H15 | sing | 1.09Å | 1.10Å | |
CAO | H16 | sing | 1.09Å | 1.10Å | |
CAK | H17 | sing | 1.09Å | 1.10Å | |
CAH | H18 | sing | 1.08Å | 1.08Å | |
CAG | H19 | sing | 1.08Å | 1.08Å | |
CAD | H20 | sing | 1.08Å | 1.08Å | |
NBD | H21 | sing | 0.97Å | 1.00Å | |
NBD | H22 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
OAU | SAT | NAW | 103.8° | 106.4° |
OAU | SAT | OAS | 104.8° | 106.4° |
OAU | SAT | OAV | 113.2° | 123.1° |
NAW | SAT | OAS | 107.7° | 107.2° |
NAW | SAT | OAV | 114.2° | 106.4° |
SAT | NAW | H11 | 109.5° | 120.0° |
SAT | NAW | H12 | 109.4° | 120.0° |
CAR | CAL | CAM | 116.5° | 109.2° |
CAR | CAL | CAQ | 108.6° | 109.1° |
CAR | CAL | CAK | 109.7° | 108.2° |
CAL | CAR | H7 | 109.5° | 109.5° |
CAL | CAR | H8 | 109.5° | 109.5° |
CAL | CAR | H9 | 109.4° | 109.4° |
OAS | SAT | OAV | 112.4° | 106.4° |
SAT | OAS | CAQ | 119.8° | 114.0° |
OAS | CAQ | CAL | 109.4° | 110.3° |
OAS | CAQ | CAP | 113.6° | 110.4° |
OAS | CAQ | H10 | 110.6° | 110.4° |
CAL | CAM | CAN | 120.5° | 116.3° |
CAM | CAL | CAQ | 115.0° | 118.5° |
CAM | CAL | CAK | 107.7° | 108.0° |
CAL | CAM | H6 | 119.7° | 121.9° |
CAM | CAN | CAJ | 117.6° | 119.2° |
CAM | CAN | H5 | 121.2° | 120.4° |
CAN | CAM | H6 | 119.7° | 121.9° |
CAQ | CAL | CAK | 97.6° | 103.3° |
CAL | CAQ | CAP | 105.7° | 105.1° |
CAL | CAQ | H10 | 109.2° | 110.3° |
CAL | CAK | CAI | 127.0° | 106.2° |
CAL | CAK | CAO | 117.8° | 101.4° |
CAL | CAK | H17 | 96.2° | 110.3° |
CAN | CAJ | CAF | 119.0° | 121.4° |
CAN | CAJ | CAI | 120.2° | 119.5° |
CAJ | CAN | H5 | 121.2° | 120.4° |
CAQ | CAP | CAO | 105.7° | 106.3° |
CAP | CAQ | H10 | 108.2° | 110.3° |
CAQ | CAP | H13 | 110.4° | 110.0° |
CAQ | CAP | H14 | 110.4° | 110.1° |
CAY | OAX | CAB | 126.4° | 117.0° |
OAX | CAY | H1 | 109.5° | 109.5° |
OAX | CAY | H2 | 109.5° | 109.4° |
OAX | CAY | H3 | 109.5° | 109.5° |
OAX | CAB | CAA | 114.8° | 119.6° |
OAX | CAB | CAC | 123.5° | 119.6° |
CAB | CAA | CAF | 115.0° | 119.8° |
CAA | CAB | CAC | 121.7° | 120.8° |
CAB | CAA | H4 | 122.5° | 120.1° |
CAA | CAF | CAJ | 119.8° | 121.3° |
CAA | CAF | CAE | 119.3° | 119.5° |
CAF | CAA | H4 | 122.5° | 120.1° |
CAP | CAO | CAK | 94.4° | 102.8° |
CAO | CAP | H13 | 110.4° | 110.1° |
CAO | CAP | H14 | 110.4° | 110.1° |
CAP | CAO | H15 | 113.1° | 110.8° |
CAP | CAO | H16 | 113.1° | 110.8° |
CAF | CAJ | CAI | 120.8° | 119.1° |
CAJ | CAF | CAE | 120.9° | 119.1° |
CAJ | CAI | CAK | 115.1° | 115.7° |
CAJ | CAI | CAH | 118.0° | 120.9° |
CAI | CAK | CAO | 111.9° | 117.3° |
CAK | CAI | CAH | 126.9° | 123.4° |
CAI | CAK | H17 | 96.0° | 110.3° |
CAK | CAO | H15 | 113.1° | 110.7° |
CAK | CAO | H16 | 113.1° | 110.9° |
CAO | CAK | H17 | 95.8° | 110.8° |
CAB | CAC | OAZ | 121.4° | 119.6° |
CAB | CAC | CAD | 125.9° | 120.8° |
CAF | CAE | CAD | 124.5° | 119.3° |
CAF | CAE | CAG | 122.9° | 119.7° |
CAI | CAH | CAG | 117.5° | 120.9° |
CAI | CAH | H18 | 121.3° | 119.6° |
OAZ | CAC | CAD | 112.7° | 119.7° |
CAC | OAZ | SBA | 133.9° | 114.0° |
CAC | CAD | CAE | 113.6° | 119.8° |
CAC | CAD | H20 | 123.2° | 120.1° |
CAD | CAE | CAG | 112.5° | 121.0° |
CAE | CAD | H20 | 123.2° | 120.1° |
CAE | CAG | CAH | 119.8° | 120.2° |
CAE | CAG | H19 | 120.1° | 119.9° |
CAG | CAH | H18 | 121.2° | 119.5° |
CAH | CAG | H19 | 120.1° | 119.9° |
OAZ | SBA | NBD | 115.4° | 107.3° |
OAZ | SBA | OBB | 97.2° | 106.4° |
OAZ | SBA | OBC | 126.3° | 106.4° |
NBD | SBA | OBB | 117.8° | 106.4° |
NBD | SBA | OBC | 96.1° | 106.4° |
SBA | NBD | H21 | 109.5° | 120.0° |
SBA | NBD | H22 | 109.5° | 120.0° |
OBB | SBA | OBC | 105.2° | 123.1° |
H1 | CAY | H2 | 109.4° | 109.6° |
H1 | CAY | H3 | 109.5° | 109.5° |
H2 | CAY | H3 | 109.4° | 109.4° |
H7 | CAR | H8 | 109.5° | 109.5° |
H7 | CAR | H9 | 109.5° | 109.5° |
H8 | CAR | H9 | 109.5° | 109.5° |
H11 | NAW | H12 | 109.5° | 120.0° |
H13 | CAP | H14 | 109.5° | 110.1° |
H15 | CAO | H16 | 109.5° | 110.6° |
H21 | NBD | H22 | 109.5° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
OAU | SAT | NAW | OAS | 110.8° | 113.5° |
OAU | SAT | NAW | OAV | 123.7° | 132.9° |
OAU | SAT | OAS | OAV | 123.3° | 132.9° |
OAU | SAT | OAS | CAQ | 116.7° | 171.4° |
OAU | SAT | NAW | H11 | 180.0° | 36.5° |
OAU | SAT | NAW | H12 | 60.0° | 143.6° |
NAW | SAT | OAS | OAV | 126.7° | 113.6° |
NAW | SAT | OAS | CAQ | 133.3° | 75.1° |
SAT | NAW | H11 | H12 | 120.0° | 179.9° |
CAR | CAL | CAQ | OAS | 51.0° | 34.0° |
CAR | CAL | CAM | CAQ | 128.8° | 125.7° |
CAR | CAL | CAM | CAK | 123.6° | 117.5° |
CAR | CAL | CAM | CAN | 98.8° | 72.5° |
CAR | CAL | CAQ | CAK | 113.8° | 115.0° |
CAR | CAL | CAQ | CAP | 71.7° | 85.0° |
CAR | CAL | CAK | CAI | 85.1° | 52.7° |
CAR | CAL | CAK | CAO | 72.6° | 70.4° |
CAR | CAL | CAM | H6 | 81.2° | 107.4° |
CAL | CAR | H7 | H8 | 120.0° | 120.0° |
CAL | CAR | H7 | H9 | 120.0° | 120.0° |
CAL | CAR | H8 | H9 | 120.0° | 120.0° |
CAR | CAL | CAQ | H10 | 172.1° | 156.1° |
CAR | CAL | CAK | H17 | 172.6° | 172.3° |
SAT | OAS | CAQ | CAL | 129.0° | 145.0° |
SAT | OAS | CAQ | CAP | 113.1° | 99.3° |
SAT | OAS | CAQ | H10 | 8.7° | 22.9° |
OAS | SAT | NAW | H11 | 69.3° | 150.0° |
OAS | SAT | NAW | H12 | 170.8° | 30.1° |
OAV | SAT | OAS | CAQ | 6.7° | 38.5° |
OAV | SAT | NAW | H11 | 56.3° | 96.4° |
OAV | SAT | NAW | H12 | 63.7° | 83.5° |
OAS | CAQ | CAL | CAM | 81.7° | 91.7° |
OAS | CAQ | CAL | CAP | 122.6° | 119.0° |
OAS | CAQ | CAL | H10 | 121.2° | 122.1° |
OAS | CAQ | CAL | CAK | 164.7° | 148.9° |
OAS | CAQ | CAP | H10 | 123.2° | 122.2° |
OAS | CAQ | CAP | CAO | 153.4° | 122.8° |
OAS | CAQ | CAP | H13 | 87.2° | 118.0° |
OAS | CAQ | CAP | H14 | 34.0° | 3.6° |
CAL | CAM | CAN | H6 | 180.0° | 179.9° |
CAM | CAL | CAQ | CAK | 113.6° | 119.3° |
CAL | CAM | CAN | CAJ | 1.1° | 0.1° |
CAM | CAL | CAQ | CAP | 155.7° | 149.3° |
CAM | CAL | CAK | CAI | 42.6° | 65.4° |
CAM | CAL | CAK | CAO | 159.7° | 171.5° |
CAL | CAM | CAN | H5 | 178.9° | 179.7° |
CAM | CAL | CAR | H7 | 180.0° | 60.7° |
CAM | CAL | CAR | H8 | 60.0° | 179.3° |
CAM | CAL | CAR | H9 | 60.0° | 59.3° |
CAM | CAL | CAQ | H10 | 39.5° | 30.4° |
CAM | CAL | CAK | H17 | 59.7° | 54.1° |
CAN | CAM | CAL | CAQ | 132.3° | 161.8° |
CAN | CAM | CAL | CAK | 24.8° | 45.0° |
CAM | CAN | CAJ | H5 | 180.0° | 179.9° |
CAM | CAN | CAJ | CAF | 168.3° | 154.3° |
CAM | CAN | CAJ | CAI | 12.4° | 26.4° |
CAL | CAQ | CAP | H10 | 116.9° | 118.9° |
CAL | CAQ | CAP | CAO | 33.5° | 3.9° |
CAQ | CAL | CAK | CAI | 161.9° | 168.3° |
CAQ | CAL | CAK | CAO | 40.3° | 45.2° |
CAQ | CAL | CAM | H6 | 47.7° | 18.3° |
CAQ | CAL | CAR | H7 | 48.1° | 168.4° |
CAQ | CAL | CAR | H8 | 71.9° | 48.4° |
CAQ | CAL | CAR | H9 | 168.2° | 71.6° |
CAL | CAQ | CAP | H13 | 152.9° | 123.1° |
CAL | CAQ | CAP | H14 | 85.9° | 115.3° |
CAQ | CAL | CAK | H17 | 59.6° | 72.2° |
CAK | CAL | CAQ | CAP | 42.1° | 30.0° |
CAL | CAK | CAO | CAP | 19.5° | 42.0° |
CAL | CAK | CAI | CAJ | 31.8° | 42.0° |
CAL | CAK | CAI | CAO | 158.8° | 112.4° |
CAL | CAK | CAI | H17 | 102.4° | 119.5° |
CAL | CAK | CAO | H17 | 100.2° | 117.1° |
CAL | CAK | CAI | CAH | 149.7° | 137.8° |
CAK | CAL | CAM | H6 | 155.2° | 135.1° |
CAK | CAL | CAR | H7 | 57.4° | 56.7° |
CAK | CAL | CAR | H8 | 177.4° | 63.3° |
CAK | CAL | CAR | H9 | 62.6° | 176.7° |
CAK | CAL | CAQ | H10 | 74.1° | 88.9° |
CAL | CAK | CAO | H15 | 136.9° | 160.4° |
CAL | CAK | CAO | H16 | 98.0° | 76.4° |
CAN | CAJ | CAF | CAA | 0.0° | 1.5° |
CAN | CAJ | CAF | CAI | 179.3° | 179.3° |
CAN | CAJ | CAI | CAK | 0.1° | 1.7° |
CAN | CAJ | CAF | CAE | 179.6° | 178.4° |
CAN | CAJ | CAI | CAH | 178.7° | 178.4° |
CAJ | CAN | CAM | H6 | 178.9° | 179.8° |
CAQ | CAP | CAO | H13 | 119.4° | 119.2° |
CAQ | CAP | CAO | H14 | 119.4° | 119.2° |
CAQ | CAP | CAO | CAK | 9.1° | 24.1° |
CAQ | CAP | H13 | H14 | 121.7° | 121.5° |
CAQ | CAP | CAO | H15 | 108.3° | 142.4° |
CAQ | CAP | CAO | H16 | 126.5° | 94.4° |
CAY | OAX | CAB | CAA | 174.7° | 0.4° |
CAY | OAX | CAB | CAC | 6.4° | 180.0° |
OAX | CAY | H1 | H2 | 120.0° | 120.0° |
OAX | CAY | H1 | H3 | 120.0° | 120.0° |
OAX | CAY | H2 | H3 | 120.0° | 119.9° |
OAX | CAB | CAA | CAC | 178.9° | 179.6° |
OAX | CAB | CAA | CAF | 176.8° | 179.9° |
OAX | CAB | CAC | OAZ | 0.8° | 0.1° |
OAX | CAB | CAC | CAD | 175.3° | 179.9° |
CAB | OAX | CAY | H1 | 180.0° | 59.9° |
CAB | OAX | CAY | H2 | 60.0° | 180.0° |
CAB | OAX | CAY | H3 | 60.0° | 60.1° |
OAX | CAB | CAA | H4 | 3.2° | 0.1° |
CAB | CAA | CAF | H4 | 180.0° | 179.9° |
CAB | CAA | CAF | CAJ | 179.8° | 179.7° |
CAB | CAA | CAF | CAE | 0.3° | 0.1° |
CAA | CAB | CAC | OAZ | 179.7° | 179.8° |
CAA | CAB | CAC | CAD | 3.5° | 0.5° |
CAA | CAF | CAJ | CAE | 179.6° | 179.8° |
CAA | CAF | CAJ | CAI | 179.3° | 179.3° |
CAF | CAA | CAB | CAC | 2.1° | 0.3° |
CAA | CAF | CAE | CAD | 1.6° | 0.1° |
CAA | CAF | CAE | CAG | 177.6° | 179.8° |
CAP | CAO | CAK | CAI | 179.6° | 157.2° |
CAP | CAO | CAK | H15 | 117.4° | 118.4° |
CAP | CAO | CAK | H16 | 117.4° | 118.4° |
CAO | CAP | CAQ | H10 | 83.4° | 115.0° |
CAO | CAP | H13 | H14 | 121.7° | 121.6° |
CAP | CAO | H15 | H16 | 127.1° | 123.2° |
CAP | CAO | CAK | H17 | 80.7° | 75.0° |
CAF | CAJ | CAI | CAK | 179.2° | 179.0° |
CAF | CAJ | CAI | CAH | 0.6° | 0.9° |
CAJ | CAF | CAE | CAD | 178.8° | 179.7° |
CAJ | CAF | CAE | CAG | 2.8° | 0.4° |
CAJ | CAF | CAA | H4 | 0.2° | 0.2° |
CAF | CAJ | CAN | H5 | 11.7° | 25.8° |
CAJ | CAI | CAK | CAH | 178.5° | 179.8° |
CAJ | CAI | CAK | CAO | 169.4° | 154.5° |
CAI | CAJ | CAF | CAE | 1.1° | 0.9° |
CAJ | CAI | CAH | CAG | 0.9° | 0.3° |
CAI | CAJ | CAN | H5 | 167.6° | 153.4° |
CAJ | CAI | CAK | H17 | 70.6° | 77.5° |
CAJ | CAI | CAH | H18 | 179.1° | 179.6° |
CAI | CAK | CAO | H17 | 98.8° | 127.8° |
CAK | CAI | CAH | CAG | 179.3° | 179.5° |
CAI | CAK | CAO | H15 | 62.2° | 84.4° |
CAI | CAK | CAO | H16 | 63.0° | 38.8° |
CAK | CAI | CAH | H18 | 0.7° | 0.5° |
CAO | CAK | CAI | CAH | 9.1° | 25.4° |
CAK | CAO | CAP | H13 | 128.5° | 95.1° |
CAK | CAO | CAP | H14 | 110.3° | 143.3° |
CAK | CAO | H15 | H16 | 127.1° | 123.3° |
CAB | CAC | OAZ | CAD | 176.6° | 179.8° |
CAB | CAC | CAD | CAE | 2.1° | 0.5° |
CAB | CAC | OAZ | SBA | 94.6° | 90.0° |
CAC | CAB | CAA | H4 | 177.9° | 179.8° |
CAB | CAC | CAD | H20 | 177.9° | 179.7° |
CAF | CAE | CAD | CAC | 0.5° | 0.3° |
CAF | CAE | CAD | CAG | 176.4° | 179.9° |
CAF | CAE | CAG | CAH | 2.5° | 0.2° |
CAE | CAF | CAA | H4 | 179.8° | 179.9° |
CAF | CAE | CAG | H19 | 177.5° | 179.8° |
CAF | CAE | CAD | H20 | 179.6° | 179.9° |
CAI | CAH | CAG | CAE | 0.6° | 0.2° |
CAI | CAH | CAG | H18 | 180.0° | 180.0° |
CAH | CAI | CAK | H17 | 107.8° | 102.6° |
CAI | CAH | CAG | H19 | 179.4° | 179.8° |
OAZ | CAC | CAD | CAE | 178.5° | 179.7° |
CAC | OAZ | SBA | NBD | 112.8° | 74.9° |
CAC | OAZ | SBA | OBB | 121.6° | 171.5° |
CAC | OAZ | SBA | OBC | 6.8° | 38.6° |
OAZ | CAC | CAD | H20 | 1.5° | 0.1° |
CAC | CAD | CAE | H20 | 180.0° | 179.8° |
CAC | CAD | CAE | CAG | 176.9° | 179.6° |
CAD | CAC | OAZ | SBA | 88.8° | 89.7° |
CAD | CAE | CAG | CAH | 179.0° | 179.7° |
CAD | CAE | CAG | H19 | 1.0° | 0.3° |
CAE | CAG | CAH | H19 | 180.0° | 180.0° |
CAE | CAG | CAH | H18 | 179.4° | 179.8° |
CAG | CAE | CAD | H20 | 3.1° | 0.2° |
OAZ | SBA | NBD | OBB | 114.1° | 113.6° |
OAZ | SBA | NBD | OBC | 135.2° | 113.6° |
OAZ | SBA | OBB | OBC | 130.7° | 122.9° |
OAZ | SBA | NBD | H21 | 180.0° | 0.0° |
OAZ | SBA | NBD | H22 | 60.0° | 180.0° |
NBD | SBA | OBB | OBC | 105.5° | 122.9° |
SBA | NBD | H21 | H22 | 120.0° | 179.9° |
OBB | SBA | NBD | H21 | 65.9° | 113.5° |
OBB | SBA | NBD | H22 | 54.1° | 66.4° |
OBC | SBA | NBD | H21 | 44.8° | 113.6° |
OBC | SBA | NBD | H22 | 164.8° | 66.5° |
H1 | CAY | H2 | H3 | 120.0° | 120.0° |
H5 | CAN | CAM | H6 | 1.1° | 0.4° |
H7 | CAR | H8 | H9 | 120.0° | 120.0° |
H10 | CAQ | CAP | H13 | 36.0° | 4.3° |
H10 | CAQ | CAP | H14 | 157.2° | 125.8° |
H13 | CAP | CAO | H15 | 11.1° | 23.2° |
H13 | CAP | CAO | H16 | 114.0° | 146.4° |
H14 | CAP | CAO | H15 | 132.3° | 98.4° |
H14 | CAP | CAO | H16 | 7.2° | 24.8° |
H15 | CAO | CAK | H17 | 36.7° | 43.3° |
H16 | CAO | CAK | H17 | 161.8° | 166.5° |
H18 | CAH | CAG | H19 | 0.6° | 0.2° |