3OA
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
OAC | CAK | sing | 1.43Å | 1.44Å | |
OAD | CAL | sing | 1.43Å | 1.44Å | |
CAL | CAN | sing | 1.53Å | 1.53Å | |
CAK | CAM | sing | 1.53Å | 1.50Å | |
CAM | O1 | sing | 1.43Å | 1.43Å | |
CAN | O2 | sing | 1.43Å | 1.48Å | |
O1 | CAO | sing | 1.43Å | 1.42Å | |
O2 | CAP | sing | 1.43Å | 1.50Å | |
CAO | CAQ | sing | 1.53Å | 1.51Å | |
CAP | CAR | sing | 1.53Å | 1.59Å | |
CAI | CAJ | doub | 1.37Å | 1.42Å | Aromatic |
CAI | CAY | sing | 1.40Å | 1.41Å | Aromatic |
CAQ | NAU | sing | 1.47Å | 1.47Å | |
CAJ | CAZ | sing | 1.40Å | 1.41Å | Aromatic |
CAR | NAV | sing | 1.46Å | 1.50Å | |
CAY | NAU | sing | 1.39Å | 1.36Å | |
CAY | CBE | doub | 1.40Å | 1.42Å | Aromatic |
CAZ | NAV | sing | 1.39Å | 1.36Å | |
CAZ | CBF | doub | 1.40Å | 1.42Å | Aromatic |
CBE | CBF | sing | 1.41Å | 1.42Å | Aromatic |
CBE | CBA | sing | 1.47Å | 1.43Å | |
CBF | CBB | sing | 1.47Å | 1.39Å | |
OAA | CBA | doub | 1.22Å | 1.39Å | |
CBA | CBC | sing | 1.48Å | 1.39Å | |
CBB | OAB | doub | 1.22Å | 1.42Å | |
CBB | CBD | sing | 1.47Å | 1.40Å | |
CBC | CBD | doub | 1.41Å | 1.36Å | Aromatic |
CBC | CAW | sing | 1.40Å | 1.38Å | Aromatic |
CBD | CAX | sing | 1.40Å | 1.37Å | Aromatic |
OAE | CAW | sing | 1.36Å | 1.37Å | |
CAW | CAG | doub | 1.39Å | 1.37Å | Aromatic |
OAF | CAX | sing | 1.36Å | 1.36Å | |
CAX | CAH | doub | 1.39Å | 1.36Å | Aromatic |
CAG | CAH | sing | 1.38Å | 1.38Å | Aromatic |
OAC | H1 | sing | 0.97Å | 0.95Å | |
CAK | H2 | sing | 1.09Å | 1.10Å | |
CAK | H3 | sing | 1.09Å | 1.10Å | |
CAM | H4 | sing | 1.09Å | 1.10Å | |
CAM | H5 | sing | 1.09Å | 1.10Å | |
CAO | H6 | sing | 1.09Å | 1.10Å | |
CAO | H7 | sing | 1.09Å | 1.10Å | |
CAQ | H8 | sing | 1.09Å | 1.10Å | |
CAQ | H9 | sing | 1.09Å | 1.10Å | |
NAU | H10 | sing | 0.97Å | 1.00Å | |
CAI | H11 | sing | 1.08Å | 1.08Å | |
CAJ | H12 | sing | 1.08Å | 1.08Å | |
OAE | H14 | sing | 0.97Å | 0.95Å | |
CAG | H15 | sing | 1.08Å | 1.08Å | |
CAH | H16 | sing | 1.08Å | 1.08Å | |
OAF | H17 | sing | 0.97Å | 0.95Å | |
NAV | H19 | sing | 0.97Å | 1.00Å | |
CAR | H20 | sing | 1.09Å | 1.10Å | |
CAR | H21 | sing | 1.09Å | 1.10Å | |
CAP | H22 | sing | 1.09Å | 1.10Å | |
CAP | H23 | sing | 1.09Å | 1.10Å | |
CAN | H24 | sing | 1.09Å | 1.10Å | |
CAN | H25 | sing | 1.09Å | 1.10Å | |
CAL | H26 | sing | 1.09Å | 1.10Å | |
CAL | H27 | sing | 1.09Å | 1.10Å | |
OAD | H28 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
OAC | CAK | CAM | 113.1° | 109.4° |
CAK | OAC | H1 | 109.5° | 114.0° |
OAC | CAK | H2 | 108.5° | 109.5° |
OAC | CAK | H3 | 108.6° | 109.5° |
OAD | CAL | CAN | 103.3° | 109.5° |
OAD | CAL | H26 | 111.0° | 109.5° |
OAD | CAL | H27 | 111.0° | 109.5° |
CAL | OAD | H28 | 109.5° | 114.0° |
CAL | CAN | O2 | 114.0° | 109.5° |
CAL | CAN | H24 | 108.3° | 109.5° |
CAL | CAN | H25 | 108.3° | 109.5° |
CAN | CAL | H26 | 111.0° | 109.5° |
CAN | CAL | H27 | 111.0° | 109.5° |
CAK | CAM | O1 | 105.1° | 109.5° |
CAM | CAK | H2 | 108.6° | 109.5° |
CAM | CAK | H3 | 108.6° | 109.5° |
CAK | CAM | H4 | 110.6° | 109.4° |
CAK | CAM | H5 | 110.5° | 109.5° |
CAM | O1 | CAO | 116.6° | 114.0° |
O1 | CAM | H4 | 110.6° | 109.4° |
O1 | CAM | H5 | 110.6° | 109.5° |
CAN | O2 | CAP | 119.8° | 114.0° |
O2 | CAN | H24 | 108.3° | 109.4° |
O2 | CAN | H25 | 108.3° | 109.4° |
O1 | CAO | CAQ | 106.9° | 109.5° |
O1 | CAO | H6 | 110.1° | 109.5° |
O1 | CAO | H7 | 110.1° | 109.4° |
O2 | CAP | CAR | 112.8° | 109.4° |
O2 | CAP | H22 | 108.6° | 109.4° |
O2 | CAP | H23 | 108.6° | 109.5° |
CAO | CAQ | NAU | 105.6° | 109.5° |
CAQ | CAO | H6 | 110.1° | 109.5° |
CAQ | CAO | H7 | 110.1° | 109.5° |
CAO | CAQ | H8 | 110.4° | 109.4° |
CAO | CAQ | H9 | 110.4° | 109.5° |
CAP | CAR | NAV | 122.0° | 109.5° |
CAP | CAR | H20 | 106.2° | 109.5° |
CAP | CAR | H21 | 106.2° | 109.4° |
CAR | CAP | H22 | 108.6° | 109.5° |
CAR | CAP | H23 | 108.6° | 109.5° |
CAJ | CAI | CAY | 120.2° | 120.6° |
CAI | CAJ | CAZ | 121.3° | 120.6° |
CAJ | CAI | H11 | 119.9° | 119.8° |
CAI | CAJ | H12 | 119.3° | 119.7° |
CAI | CAY | NAU | 124.8° | 120.1° |
CAI | CAY | CBE | 119.4° | 119.7° |
CAY | CAI | H11 | 119.9° | 119.7° |
CAQ | NAU | CAY | 126.8° | 120.0° |
NAU | CAQ | H8 | 110.4° | 109.5° |
NAU | CAQ | H9 | 110.4° | 109.5° |
CAQ | NAU | H10 | 105.0° | 120.0° |
CAJ | CAZ | NAV | 125.2° | 120.1° |
CAJ | CAZ | CBF | 118.0° | 119.8° |
CAZ | CAJ | H12 | 119.4° | 119.7° |
CAR | NAV | CAZ | 127.6° | 120.0° |
CAR | NAV | H19 | 104.8° | 120.0° |
NAV | CAR | H20 | 106.2° | 109.5° |
NAV | CAR | H21 | 106.3° | 109.4° |
NAU | CAY | CBE | 115.8° | 120.1° |
CAY | NAU | H10 | 105.0° | 120.0° |
CAY | CBE | CBF | 119.8° | 119.7° |
CAY | CBE | CBA | 121.4° | 120.6° |
NAV | CAZ | CBF | 116.8° | 120.1° |
CAZ | NAV | H19 | 104.7° | 120.0° |
CAZ | CBF | CBE | 121.3° | 119.7° |
CAZ | CBF | CBB | 121.8° | 120.6° |
CBF | CBE | CBA | 118.8° | 119.7° |
CBE | CBF | CBB | 116.9° | 119.7° |
CBE | CBA | OAA | 119.9° | 120.4° |
CBE | CBA | CBC | 122.6° | 119.1° |
CBF | CBB | OAB | 119.6° | 120.4° |
CBF | CBB | CBD | 122.3° | 119.2° |
OAA | CBA | CBC | 117.5° | 120.4° |
CBA | CBC | CBD | 116.9° | 119.7° |
CBA | CBC | CAW | 123.3° | 120.6° |
OAB | CBB | CBD | 118.1° | 120.4° |
CBB | CBD | CBC | 122.4° | 119.7° |
CBB | CBD | CAX | 118.5° | 120.6° |
CBD | CBC | CAW | 119.8° | 119.7° |
CBC | CBD | CAX | 119.0° | 119.7° |
CBC | CAW | OAE | 119.3° | 120.1° |
CBC | CAW | CAG | 120.9° | 119.8° |
CBD | CAX | OAF | 114.3° | 120.1° |
CBD | CAX | CAH | 122.0° | 119.8° |
OAE | CAW | CAG | 119.8° | 120.1° |
CAW | OAE | H14 | 109.5° | 114.1° |
CAW | CAG | CAH | 119.0° | 120.5° |
CAW | CAG | H15 | 120.5° | 119.8° |
OAF | CAX | CAH | 123.7° | 120.1° |
CAX | OAF | H17 | 109.5° | 114.0° |
CAX | CAH | CAG | 119.3° | 120.5° |
CAX | CAH | H16 | 120.3° | 119.7° |
CAH | CAG | H15 | 120.5° | 119.7° |
CAG | CAH | H16 | 120.3° | 119.8° |
H2 | CAK | H3 | 109.5° | 109.5° |
H4 | CAM | H5 | 109.5° | 109.5° |
H6 | CAO | H7 | 109.5° | 109.5° |
H8 | CAQ | H9 | 109.5° | 109.5° |
H20 | CAR | H21 | 109.5° | 109.5° |
H22 | CAP | H23 | 109.5° | 109.5° |
H24 | CAN | H25 | 109.5° | 109.5° |
H26 | CAL | H27 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
OAC | CAK | CAM | H2 | 120.5° | 120.0° |
OAC | CAK | CAM | H3 | 120.6° | 120.0° |
OAC | CAK | CAM | O1 | 91.2° | 65.0° |
OAC | CAK | H2 | H3 | 118.4° | 120.0° |
OAC | CAK | CAM | H4 | 28.1° | 175.1° |
OAC | CAK | CAM | H5 | 149.5° | 55.0° |
OAD | CAL | CAN | H26 | 119.0° | 120.0° |
OAD | CAL | CAN | H27 | 119.0° | 120.1° |
OAD | CAL | CAN | O2 | 156.1° | 65.0° |
OAD | CAL | CAN | H24 | 35.5° | 55.0° |
OAD | CAL | CAN | H25 | 83.2° | 175.0° |
OAD | CAL | H26 | H27 | 122.9° | 120.0° |
CAL | CAN | O2 | H24 | 120.7° | 120.0° |
CAL | CAN | O2 | H25 | 120.6° | 120.1° |
CAL | CAN | O2 | CAP | 157.0° | 180.0° |
CAL | CAN | H24 | H25 | 117.9° | 120.1° |
CAN | CAL | H26 | H27 | 122.9° | 120.0° |
CAN | CAL | OAD | H28 | 180.0° | 180.0° |
CAK | CAM | O1 | H4 | 119.3° | 120.0° |
CAK | CAM | O1 | H5 | 119.3° | 120.0° |
CAK | CAM | O1 | CAO | 97.1° | 180.0° |
CAM | CAK | OAC | H1 | 180.0° | 180.0° |
CAM | CAK | H2 | H3 | 118.4° | 120.0° |
CAK | CAM | H4 | H5 | 122.0° | 120.0° |
CAM | O1 | CAO | CAQ | 134.3° | 180.0° |
O1 | CAM | CAK | H2 | 148.3° | 55.0° |
O1 | CAM | CAK | H3 | 29.4° | 175.0° |
O1 | CAM | H4 | H5 | 122.0° | 120.0° |
CAM | O1 | CAO | H6 | 14.7° | 60.0° |
CAM | O1 | CAO | H7 | 106.1° | 60.0° |
CAN | O2 | CAP | CAR | 35.0° | 180.0° |
CAN | O2 | CAP | H22 | 155.5° | 60.0° |
CAN | O2 | CAP | H23 | 85.5° | 60.0° |
O2 | CAN | H24 | H25 | 118.0° | 119.9° |
O2 | CAN | CAL | H26 | 84.9° | 175.0° |
O2 | CAN | CAL | H27 | 37.2° | 55.1° |
O1 | CAO | CAQ | H6 | 119.6° | 120.0° |
O1 | CAO | CAQ | H7 | 119.6° | 120.0° |
O1 | CAO | CAQ | NAU | 126.4° | 65.0° |
CAO | O1 | CAM | H4 | 143.6° | 60.0° |
CAO | O1 | CAM | H5 | 22.2° | 60.0° |
O1 | CAO | H6 | H7 | 121.2° | 120.0° |
O1 | CAO | CAQ | H8 | 114.2° | 175.0° |
O1 | CAO | CAQ | H9 | 7.0° | 55.0° |
O2 | CAP | CAR | H22 | 120.5° | 119.9° |
O2 | CAP | CAR | H23 | 120.5° | 120.0° |
O2 | CAP | CAR | NAV | 140.7° | 65.0° |
O2 | CAP | CAR | H20 | 19.0° | 55.0° |
O2 | CAP | CAR | H21 | 97.5° | 175.0° |
O2 | CAP | H22 | H23 | 118.5° | 120.0° |
CAP | O2 | CAN | H24 | 36.3° | 60.0° |
CAP | O2 | CAN | H25 | 82.4° | 59.9° |
CAO | CAQ | NAU | H8 | 119.4° | 120.0° |
CAO | CAQ | NAU | H9 | 119.4° | 120.0° |
CAO | CAQ | NAU | CAY | 85.3° | 180.0° |
CAQ | CAO | H6 | H7 | 121.2° | 120.0° |
CAO | CAQ | H8 | H9 | 121.8° | 120.0° |
CAO | CAQ | NAU | H10 | 37.0° | 0.0° |
CAP | CAR | NAV | H20 | 121.7° | 120.0° |
CAP | CAR | NAV | H21 | 121.7° | 120.0° |
CAP | CAR | NAV | CAZ | 28.9° | 180.0° |
CAP | CAR | NAV | H19 | 151.3° | 0.1° |
CAP | CAR | H20 | H21 | 114.3° | 120.0° |
CAR | CAP | H22 | H23 | 118.5° | 120.0° |
CAJ | CAI | CAY | H11 | 180.0° | 179.9° |
CAI | CAJ | CAZ | H12 | 180.0° | 179.9° |
CAJ | CAI | CAY | NAU | 178.0° | 180.0° |
CAJ | CAI | CAY | CBE | 0.2° | 0.4° |
CAI | CAJ | CAZ | NAV | 177.9° | 180.0° |
CAI | CAJ | CAZ | CBF | 2.7° | 0.2° |
CAI | CAY | NAU | CAQ | 7.6° | 6.7° |
CAY | CAI | CAJ | CAZ | 1.4° | 0.1° |
CAI | CAY | NAU | CBE | 177.8° | 179.7° |
CAI | CAY | CBE | CBF | 0.5° | 0.3° |
CAI | CAY | CBE | CBA | 179.7° | 179.6° |
CAI | CAY | NAU | H10 | 114.7° | 173.3° |
CAY | CAI | CAJ | H12 | 178.6° | 180.0° |
CAQ | NAU | CAY | H10 | 122.3° | 180.0° |
CAQ | NAU | CAY | CBE | 170.3° | 173.6° |
NAU | CAQ | CAO | H6 | 6.8° | 55.0° |
NAU | CAQ | CAO | H7 | 114.0° | 175.0° |
NAU | CAQ | H8 | H9 | 121.8° | 120.1° |
CAJ | CAZ | NAV | CAR | 19.9° | 5.7° |
CAJ | CAZ | NAV | CBF | 179.4° | 179.8° |
CAJ | CAZ | CBF | CBE | 2.4° | 0.2° |
CAJ | CAZ | CBF | CBB | 179.0° | 179.7° |
CAZ | CAJ | CAI | H11 | 178.6° | 180.0° |
CAJ | CAZ | NAV | H19 | 102.5° | 174.3° |
CAR | NAV | CAZ | H19 | 122.4° | 180.0° |
CAR | NAV | CAZ | CBF | 160.8° | 174.5° |
NAV | CAR | H20 | H21 | 114.4° | 120.0° |
NAV | CAR | CAP | H22 | 98.8° | 175.0° |
NAV | CAR | CAP | H23 | 20.3° | 55.0° |
NAU | CAY | CBE | CBF | 178.5° | 180.0° |
NAU | CAY | CBE | CBA | 1.7° | 0.0° |
CAY | NAU | CAQ | H8 | 155.4° | 60.0° |
CAY | NAU | CAQ | H9 | 34.1° | 60.0° |
NAU | CAY | CAI | H11 | 2.0° | 0.0° |
CAY | CBE | CBF | CAZ | 0.8° | 0.0° |
CAY | CBE | CBF | CBA | 179.8° | 180.0° |
CAY | CBE | CBF | CBB | 179.5° | 180.0° |
CAY | CBE | CBA | OAA | 0.7° | 13.7° |
CAY | CBE | CBA | CBC | 179.5° | 166.3° |
CBE | CAY | NAU | H10 | 67.4° | 6.4° |
CBE | CAY | CAI | H11 | 179.8° | 179.7° |
NAV | CAZ | CBF | CBE | 178.2° | 180.0° |
NAV | CAZ | CBF | CBB | 0.4° | 0.1° |
NAV | CAZ | CAJ | H12 | 2.1° | 0.1° |
CAZ | NAV | CAR | H20 | 92.8° | 60.0° |
CAZ | NAV | CAR | H21 | 150.6° | 60.0° |
CAZ | CBF | CBE | CBB | 178.6° | 180.0° |
CAZ | CBF | CBE | CBA | 179.0° | 179.9° |
CAZ | CBF | CBB | OAB | 0.3° | 13.8° |
CAZ | CBF | CBB | CBD | 177.8° | 166.3° |
CBF | CAZ | CAJ | H12 | 177.3° | 179.7° |
CBF | CAZ | NAV | H19 | 76.9° | 5.5° |
CBF | CBE | CBA | OAA | 179.5° | 166.3° |
CBF | CBE | CBA | CBC | 0.3° | 13.7° |
CBE | CBF | CBB | OAB | 178.3° | 166.3° |
CBE | CBF | CBB | CBD | 0.9° | 13.7° |
CBA | CBE | CBF | CBB | 0.3° | 0.0° |
CBE | CBA | OAA | CBC | 179.8° | 180.0° |
CBE | CBA | CBC | CBD | 0.9° | 13.7° |
CBE | CBA | CBC | CAW | 177.9° | 166.2° |
CBF | CBB | OAB | CBD | 177.6° | 180.0° |
CBF | CBB | CBD | CBC | 2.2° | 13.6° |
CBF | CBB | CBD | CAX | 176.9° | 166.3° |
OAA | CBA | CBC | CBD | 179.3° | 166.2° |
OAA | CBA | CBC | CAW | 2.3° | 13.8° |
CBA | CBC | CBD | CBB | 2.1° | 0.1° |
CBA | CBC | CBD | CAW | 177.1° | 180.0° |
CBA | CBC | CBD | CAX | 177.0° | 180.0° |
CBA | CBC | CAW | OAE | 1.3° | 0.1° |
CBA | CBC | CAW | CAG | 178.6° | 179.9° |
OAB | CBB | CBD | CBC | 179.7° | 166.4° |
OAB | CBB | CBD | CAX | 0.6° | 13.7° |
CBB | CBD | CBC | CAX | 179.1° | 179.9° |
CBB | CBD | CBC | CAW | 179.2° | 179.9° |
CBB | CBD | CAX | OAF | 0.3° | 0.1° |
CBB | CBD | CAX | CAH | 179.1° | 179.9° |
CBD | CBC | CAW | OAE | 178.3° | 180.0° |
CBD | CBC | CAW | CAG | 1.7° | 0.1° |
CBC | CBD | CAX | OAF | 179.5° | 180.0° |
CBC | CBD | CAX | CAH | 1.7° | 0.0° |
CAW | CBC | CBD | CAX | 0.1° | 0.1° |
CBC | CAW | OAE | CAG | 179.9° | 179.9° |
CBC | CAW | CAG | CAH | 1.9° | 0.1° |
CBC | CAW | OAE | H14 | 0.1° | 89.9° |
CBC | CAW | CAG | H15 | 178.1° | 179.9° |
CBD | CAX | OAF | CAH | 178.8° | 180.0° |
CBD | CAX | CAH | CAG | 1.5° | 0.0° |
CBD | CAX | CAH | H16 | 178.5° | 180.0° |
CBD | CAX | OAF | H17 | 0.1° | 90.0° |
OAE | CAW | CAG | CAH | 178.0° | 179.9° |
OAE | CAW | CAG | H15 | 2.0° | 0.2° |
CAW | CAG | CAH | CAX | 0.4° | 0.0° |
CAW | CAG | CAH | H15 | 180.0° | 179.9° |
CAG | CAW | OAE | H14 | 179.9° | 89.9° |
CAW | CAG | CAH | H16 | 179.6° | 180.0° |
OAF | CAX | CAH | CAG | 179.8° | 179.9° |
OAF | CAX | CAH | H16 | 0.2° | 0.0° |
CAX | CAH | CAG | H16 | 180.0° | 180.0° |
CAX | CAH | CAG | H15 | 179.6° | 179.9° |
CAH | CAX | OAF | H17 | 178.8° | 90.0° |
H1 | OAC | CAK | H2 | 59.5° | 60.0° |
H1 | OAC | CAK | H3 | 59.4° | 59.9° |
H2 | CAK | CAM | H4 | 92.4° | 65.0° |
H2 | CAK | CAM | H5 | 29.0° | 175.0° |
H3 | CAK | CAM | H4 | 148.7° | 55.0° |
H3 | CAK | CAM | H5 | 90.0° | 65.0° |
H6 | CAO | CAQ | H8 | 126.2° | 65.0° |
H6 | CAO | CAQ | H9 | 112.6° | 175.0° |
H7 | CAO | CAQ | H8 | 5.4° | 55.0° |
H7 | CAO | CAQ | H9 | 126.6° | 65.0° |
H8 | CAQ | NAU | H10 | 82.4° | 120.0° |
H9 | CAQ | NAU | H10 | 156.4° | 120.0° |
H11 | CAI | CAJ | H12 | 1.4° | 0.1° |
H15 | CAG | CAH | H16 | 0.4° | 0.1° |
H19 | NAV | CAR | H20 | 29.6° | 120.0° |
H19 | NAV | CAR | H21 | 87.0° | 120.0° |
H20 | CAR | CAP | H22 | 139.5° | 65.0° |
H20 | CAR | CAP | H23 | 101.5° | 175.0° |
H21 | CAR | CAP | H22 | 22.9° | 55.1° |
H21 | CAR | CAP | H23 | 142.0° | 65.0° |
H24 | CAN | CAL | H26 | 154.4° | 65.1° |
H24 | CAN | CAL | H27 | 83.5° | 175.0° |
H25 | CAN | CAL | H26 | 35.8° | 55.0° |
H25 | CAN | CAL | H27 | 157.8° | 64.9° |
H26 | CAL | OAD | H28 | 61.0° | 59.9° |
H27 | CAL | OAD | H28 | 61.0° | 60.0° |