5WL
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAA | SBE | sing | 1.81Å | 1.75Å | |
OAD | SBE | doub | 1.42Å | 1.48Å | |
OAC | SBE | doub | 1.42Å | 1.46Å | |
SBE | NAS | sing | 1.66Å | 1.53Å | |
NAS | CAV | sing | 1.35Å | 1.40Å | |
OAB | CAV | doub | 1.22Å | 1.25Å | |
CAV | CAZ | sing | 1.47Å | 1.44Å | |
CAZ | NAT | sing | 1.38Å | 1.38Å | Aromatic |
CAZ | CAY | doub | 1.36Å | 1.39Å | Aromatic |
NAT | CBB | sing | 1.38Å | 1.33Å | Aromatic |
CAR | CAY | sing | 1.51Å | 1.54Å | |
CAR | CAP | sing | 1.53Å | 1.55Å | |
CAY | CBD | sing | 1.42Å | 1.41Å | Aromatic |
CAP | CAQ | sing | 1.53Å | 1.47Å | |
CBB | CBD | doub | 1.41Å | 1.42Å | Aromatic |
CBB | CAO | sing | 1.39Å | 1.41Å | Aromatic |
CBD | CAN | sing | 1.40Å | 1.44Å | Aromatic |
CAQ | OAU | sing | 1.43Å | 1.42Å | |
CAO | CAW | doub | 1.38Å | 1.41Å | Aromatic |
OAU | CAX | sing | 1.36Å | 1.40Å | |
CAN | CAJ | doub | 1.36Å | 1.40Å | Aromatic |
CAW | CAJ | sing | 1.39Å | 1.39Å | Aromatic |
CAW | CL | sing | 1.74Å | 1.74Å | |
CAM | CAG | doub | 1.36Å | 1.40Å | Aromatic |
CAM | CBC | sing | 1.40Å | 1.44Å | Aromatic |
CAX | CBC | doub | 1.41Å | 1.44Å | Aromatic |
CAX | CAI | sing | 1.37Å | 1.40Å | Aromatic |
CAG | CAF | sing | 1.39Å | 1.39Å | Aromatic |
CBC | CBA | sing | 1.42Å | 1.38Å | Aromatic |
CAI | CAH | doub | 1.39Å | 1.42Å | Aromatic |
CAF | CAK | doub | 1.36Å | 1.37Å | Aromatic |
CBA | CAK | sing | 1.41Å | 1.40Å | Aromatic |
CBA | CAL | doub | 1.41Å | 1.46Å | Aromatic |
CAH | CAL | sing | 1.36Å | 1.40Å | Aromatic |
CAA | H1 | sing | 1.09Å | 1.10Å | |
CAA | H2 | sing | 1.09Å | 1.10Å | |
CAA | H3 | sing | 1.09Å | 1.10Å | |
NAS | H4 | sing | 0.97Å | 1.00Å | |
NAT | H5 | sing | 0.97Å | 1.00Å | |
CAO | H6 | sing | 1.08Å | 1.08Å | |
CAJ | H7 | sing | 1.08Å | 1.08Å | |
CAN | H8 | sing | 1.08Å | 1.08Å | |
CAR | H9 | sing | 1.09Å | 1.10Å | |
CAR | H10 | sing | 1.09Å | 1.10Å | |
CAP | H11 | sing | 1.09Å | 1.10Å | |
CAP | H12 | sing | 1.09Å | 1.10Å | |
CAQ | H13 | sing | 1.09Å | 1.10Å | |
CAQ | H14 | sing | 1.09Å | 1.10Å | |
CAM | H15 | sing | 1.08Å | 1.08Å | |
CAG | H16 | sing | 1.08Å | 1.08Å | |
CAF | H17 | sing | 1.08Å | 1.08Å | |
CAK | H18 | sing | 1.08Å | 1.08Å | |
CAL | H19 | sing | 1.08Å | 1.08Å | |
CAH | H20 | sing | 1.08Å | 1.08Å | |
CAI | H21 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CAA | SBE | OAD | 106.5° | 110.5° |
CAA | SBE | OAC | 109.2° | 110.5° |
CAA | SBE | NAS | 110.3° | 104.5° |
SBE | CAA | H1 | 109.5° | 109.5° |
SBE | CAA | H2 | 109.5° | 109.5° |
SBE | CAA | H3 | 109.4° | 109.5° |
OAD | SBE | OAC | 113.2° | 121.0° |
OAD | SBE | NAS | 106.3° | 104.3° |
OAC | SBE | NAS | 111.3° | 104.3° |
SBE | NAS | CAV | 123.9° | 120.0° |
SBE | NAS | H4 | 118.0° | 120.1° |
NAS | CAV | OAB | 119.4° | 120.0° |
NAS | CAV | CAZ | 116.3° | 120.0° |
CAV | NAS | H4 | 118.1° | 120.0° |
OAB | CAV | CAZ | 124.2° | 120.0° |
CAV | CAZ | NAT | 122.5° | 125.5° |
CAV | CAZ | CAY | 127.9° | 125.4° |
NAT | CAZ | CAY | 109.6° | 109.1° |
CAZ | NAT | CBB | 107.2° | 108.8° |
CAZ | NAT | H5 | 126.4° | 125.6° |
CAZ | CAY | CAR | 125.6° | 126.2° |
CAZ | CAY | CBD | 107.0° | 107.7° |
NAT | CBB | CBD | 111.2° | 107.4° |
NAT | CBB | CAO | 127.7° | 133.2° |
CBB | NAT | H5 | 126.4° | 125.6° |
CAY | CAR | CAP | 111.4° | 109.5° |
CAR | CAY | CBD | 127.5° | 126.1° |
CAY | CAR | H9 | 109.0° | 109.5° |
CAY | CAR | H10 | 109.0° | 109.5° |
CAR | CAP | CAQ | 113.5° | 109.5° |
CAP | CAR | H9 | 109.0° | 109.5° |
CAP | CAR | H10 | 109.0° | 109.5° |
CAR | CAP | H11 | 108.4° | 109.5° |
CAR | CAP | H12 | 108.4° | 109.5° |
CAY | CBD | CBB | 105.0° | 107.0° |
CAY | CBD | CAN | 135.6° | 133.4° |
CAP | CAQ | OAU | 112.5° | 109.5° |
CAQ | CAP | H11 | 108.5° | 109.5° |
CAQ | CAP | H12 | 108.4° | 109.5° |
CAP | CAQ | H13 | 108.7° | 109.5° |
CAP | CAQ | H14 | 108.7° | 109.5° |
CBD | CBB | CAO | 121.0° | 119.4° |
CBB | CBD | CAN | 119.2° | 119.7° |
CBB | CAO | CAW | 115.9° | 119.8° |
CBB | CAO | H6 | 122.1° | 120.1° |
CBD | CAN | CAJ | 120.8° | 119.8° |
CBD | CAN | H8 | 119.6° | 120.0° |
CAQ | OAU | CAX | 119.4° | 117.0° |
OAU | CAQ | H13 | 108.7° | 109.4° |
OAU | CAQ | H14 | 108.7° | 109.5° |
CAO | CAW | CAJ | 126.0° | 120.6° |
CAO | CAW | CL | 116.6° | 119.7° |
CAW | CAO | H6 | 122.0° | 120.1° |
OAU | CAX | CBC | 114.6° | 120.2° |
OAU | CAX | CAI | 122.2° | 120.2° |
CAN | CAJ | CAW | 116.9° | 120.6° |
CAN | CAJ | H7 | 121.6° | 119.7° |
CAJ | CAN | H8 | 119.6° | 120.1° |
CAJ | CAW | CL | 117.3° | 119.7° |
CAW | CAJ | H7 | 121.5° | 119.7° |
CAG | CAM | CBC | 121.4° | 119.7° |
CAM | CAG | CAF | 117.3° | 121.0° |
CAG | CAM | H15 | 119.3° | 120.2° |
CAM | CAG | H16 | 121.4° | 119.5° |
CAM | CBC | CAX | 121.1° | 121.3° |
CAM | CBC | CBA | 119.3° | 119.4° |
CBC | CAM | H15 | 119.3° | 120.2° |
CBC | CAX | CAI | 123.1° | 119.6° |
CAX | CBC | CBA | 119.6° | 119.3° |
CAX | CAI | CAH | 118.5° | 120.9° |
CAX | CAI | H21 | 120.7° | 119.6° |
CAG | CAF | CAK | 121.2° | 121.0° |
CAF | CAG | H16 | 121.3° | 119.5° |
CAG | CAF | H17 | 119.4° | 119.5° |
CBC | CBA | CAK | 118.3° | 119.4° |
CBC | CBA | CAL | 117.1° | 119.4° |
CAI | CAH | CAL | 118.4° | 121.1° |
CAI | CAH | H20 | 120.8° | 119.4° |
CAH | CAI | H21 | 120.7° | 119.5° |
CAF | CAK | CBA | 121.9° | 119.6° |
CAK | CAF | H17 | 119.4° | 119.5° |
CAF | CAK | H18 | 119.0° | 120.2° |
CAK | CBA | CAL | 124.3° | 121.3° |
CBA | CAK | H18 | 119.1° | 120.2° |
CBA | CAL | CAH | 123.3° | 119.8° |
CBA | CAL | H19 | 118.4° | 120.1° |
CAH | CAL | H19 | 118.3° | 120.1° |
CAL | CAH | H20 | 120.8° | 119.5° |
H1 | CAA | H2 | 109.4° | 109.5° |
H1 | CAA | H3 | 109.5° | 109.5° |
H2 | CAA | H3 | 109.5° | 109.4° |
H9 | CAR | H10 | 109.5° | 109.4° |
H11 | CAP | H12 | 109.5° | 109.4° |
H13 | CAQ | H14 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CAA | SBE | OAD | OAC | 120.0° | 131.5° |
CAA | SBE | OAD | NAS | 117.6° | 111.8° |
CAA | SBE | OAC | NAS | 122.0° | 111.8° |
CAA | SBE | NAS | CAV | 63.4° | 65.0° |
SBE | CAA | H1 | H2 | 120.0° | 120.1° |
SBE | CAA | H1 | H3 | 120.0° | 120.0° |
SBE | CAA | H2 | H3 | 120.0° | 120.0° |
CAA | SBE | NAS | H4 | 116.6° | 115.0° |
OAD | SBE | OAC | NAS | 119.6° | 116.7° |
OAD | SBE | NAS | CAV | 178.4° | 178.9° |
OAD | SBE | CAA | H1 | 180.0° | 51.7° |
OAD | SBE | CAA | H2 | 60.0° | 68.4° |
OAD | SBE | CAA | H3 | 60.0° | 171.6° |
OAD | SBE | NAS | H4 | 1.6° | 1.1° |
OAC | SBE | NAS | CAV | 57.9° | 51.1° |
OAC | SBE | CAA | H1 | 57.4° | 171.6° |
OAC | SBE | CAA | H2 | 62.5° | 68.3° |
OAC | SBE | CAA | H3 | 177.5° | 51.6° |
OAC | SBE | NAS | H4 | 122.0° | 128.9° |
SBE | NAS | CAV | H4 | 180.0° | 180.0° |
SBE | NAS | CAV | OAB | 1.6° | 0.0° |
SBE | NAS | CAV | CAZ | 177.9° | 180.0° |
NAS | SBE | CAA | H1 | 65.1° | 60.0° |
NAS | SBE | CAA | H2 | 174.9° | 180.0° |
NAS | SBE | CAA | H3 | 54.9° | 60.0° |
NAS | CAV | OAB | CAZ | 179.5° | 179.9° |
NAS | CAV | CAZ | NAT | 9.6° | 0.1° |
NAS | CAV | CAZ | CAY | 169.6° | 179.7° |
OAB | CAV | CAZ | NAT | 169.9° | 180.0° |
OAB | CAV | CAZ | CAY | 10.9° | 0.2° |
OAB | CAV | NAS | H4 | 178.4° | 180.0° |
CAV | CAZ | NAT | CAY | 179.4° | 179.8° |
CAV | CAZ | NAT | CBB | 178.0° | 180.0° |
CAV | CAZ | CAY | CAR | 0.6° | 0.0° |
CAV | CAZ | CAY | CBD | 179.5° | 179.9° |
CAZ | CAV | NAS | H4 | 2.0° | 0.0° |
CAV | CAZ | NAT | H5 | 2.0° | 0.0° |
CAZ | NAT | CBB | H5 | 180.0° | 180.0° |
NAT | CAZ | CAY | CAR | 178.7° | 179.8° |
NAT | CAZ | CAY | CBD | 0.2° | 0.3° |
CAZ | NAT | CBB | CBD | 2.4° | 0.1° |
CAZ | NAT | CBB | CAO | 179.0° | 180.0° |
CAY | CAZ | NAT | CBB | 1.4° | 0.2° |
CAZ | CAY | CAR | CBD | 178.7° | 179.9° |
CAZ | CAY | CAR | CAP | 92.9° | 90.0° |
CAZ | CAY | CBD | CBB | 1.6° | 0.4° |
CAZ | CAY | CBD | CAN | 176.1° | 180.0° |
CAY | CAZ | NAT | H5 | 178.6° | 179.8° |
CAZ | CAY | CAR | H9 | 27.3° | 150.0° |
CAZ | CAY | CAR | H10 | 146.8° | 29.9° |
NAT | CBB | CBD | CAY | 2.5° | 0.3° |
NAT | CBB | CBD | CAO | 176.9° | 180.0° |
NAT | CBB | CBD | CAN | 178.1° | 179.9° |
NAT | CBB | CAO | CAW | 179.9° | 180.0° |
NAT | CBB | CAO | H6 | 0.2° | 0.0° |
CAY | CAR | CAP | H9 | 120.3° | 120.1° |
CAY | CAR | CAP | H10 | 120.3° | 120.0° |
CAY | CAR | CAP | CAQ | 68.4° | 180.0° |
CAR | CAY | CBD | CBB | 177.3° | 179.7° |
CAR | CAY | CBD | CAN | 2.8° | 0.1° |
CAY | CAR | H9 | H10 | 119.1° | 120.0° |
CAY | CAR | CAP | H11 | 52.2° | 59.9° |
CAY | CAR | CAP | H12 | 171.0° | 60.0° |
CAP | CAR | CAY | CBD | 88.4° | 89.9° |
CAR | CAP | CAQ | H11 | 120.6° | 120.0° |
CAR | CAP | CAQ | H12 | 120.6° | 120.0° |
CAR | CAP | CAQ | OAU | 69.4° | 180.0° |
CAP | CAR | H9 | H10 | 119.1° | 120.0° |
CAR | CAP | H11 | H12 | 118.1° | 120.0° |
CAR | CAP | CAQ | H13 | 51.1° | 60.0° |
CAR | CAP | CAQ | H14 | 170.1° | 60.0° |
CAY | CBD | CBB | CAN | 175.6° | 179.7° |
CAY | CBD | CBB | CAO | 179.4° | 179.8° |
CAY | CBD | CAN | CAJ | 177.7° | 179.7° |
CAY | CBD | CAN | H8 | 2.2° | 0.4° |
CBD | CAY | CAR | H9 | 151.3° | 30.2° |
CBD | CAY | CAR | H10 | 31.9° | 150.2° |
CAP | CAQ | OAU | H13 | 120.4° | 120.0° |
CAP | CAQ | OAU | H14 | 120.5° | 120.0° |
CAP | CAQ | OAU | CAX | 177.7° | 180.0° |
CAQ | CAP | CAR | H9 | 171.3° | 60.0° |
CAQ | CAP | CAR | H10 | 51.9° | 60.0° |
CAQ | CAP | H11 | H12 | 118.2° | 120.0° |
CAP | CAQ | H13 | H14 | 118.6° | 120.0° |
CBD | CBB | CAO | CAW | 3.6° | 0.0° |
CBB | CBD | CAN | CAJ | 3.8° | 0.1° |
CBD | CBB | NAT | H5 | 177.6° | 180.0° |
CBD | CBB | CAO | H6 | 176.5° | 180.0° |
CBB | CBD | CAN | H8 | 176.2° | 180.0° |
CAO | CBB | CBD | CAN | 5.0° | 0.1° |
CBB | CAO | CAW | H6 | 180.0° | 180.0° |
CBB | CAO | CAW | CAJ | 1.0° | 0.0° |
CBB | CAO | CAW | CL | 179.6° | 180.0° |
CAO | CBB | NAT | H5 | 1.0° | 0.0° |
CBD | CAN | CAJ | H8 | 180.0° | 179.9° |
CBD | CAN | CAJ | CAW | 1.3° | 0.1° |
CBD | CAN | CAJ | H7 | 178.7° | 179.9° |
CAQ | OAU | CAX | CBC | 177.5° | 180.0° |
CAQ | OAU | CAX | CAI | 6.2° | 0.3° |
OAU | CAQ | CAP | H11 | 170.0° | 60.0° |
OAU | CAQ | CAP | H12 | 51.2° | 60.0° |
OAU | CAQ | H13 | H14 | 118.6° | 120.0° |
CAO | CAW | CAJ | CAN | 0.1° | 0.0° |
CAO | CAW | CAJ | CL | 178.6° | 180.0° |
CAO | CAW | CAJ | H7 | 179.9° | 180.0° |
OAU | CAX | CBC | CAM | 1.2° | 0.0° |
OAU | CAX | CBC | CAI | 176.3° | 179.7° |
OAU | CAX | CBC | CBA | 179.0° | 179.9° |
OAU | CAX | CAI | CAH | 177.6° | 179.9° |
CAX | OAU | CAQ | H13 | 61.8° | 60.0° |
CAX | OAU | CAQ | H14 | 57.3° | 59.9° |
OAU | CAX | CAI | H21 | 2.4° | 0.0° |
CAN | CAJ | CAW | H7 | 180.0° | 180.0° |
CAN | CAJ | CAW | CL | 178.5° | 180.0° |
CAJ | CAW | CAO | H6 | 179.0° | 180.0° |
CAW | CAJ | CAN | H8 | 178.7° | 180.0° |
CL | CAW | CAO | H6 | 0.4° | 0.0° |
CL | CAW | CAJ | H7 | 1.5° | 0.0° |
CAG | CAM | CBC | H15 | 180.0° | 180.0° |
CAG | CAM | CBC | CAX | 178.4° | 179.9° |
CAM | CAG | CAF | H16 | 180.0° | 179.8° |
CAG | CAM | CBC | CBA | 1.3° | 0.0° |
CAM | CAG | CAF | CAK | 3.5° | 0.1° |
CAM | CAG | CAF | H17 | 176.5° | 180.0° |
CAM | CBC | CAX | CBA | 179.7° | 180.0° |
CAM | CBC | CAX | CAI | 177.5° | 179.8° |
CBC | CAM | CAG | CAF | 1.0° | 0.1° |
CAM | CBC | CBA | CAK | 2.8° | 0.1° |
CAM | CBC | CBA | CAL | 177.3° | 179.9° |
CBC | CAM | CAG | H16 | 179.0° | 179.9° |
CBC | CAX | CAI | CAH | 1.6° | 0.4° |
CAX | CBC | CBA | CAK | 177.5° | 180.0° |
CAX | CBC | CBA | CAL | 2.9° | 0.0° |
CAX | CBC | CAM | H15 | 1.6° | 0.0° |
CBC | CAX | CAI | H21 | 178.4° | 179.8° |
CAI | CAX | CBC | CBA | 2.7° | 0.2° |
CAX | CAI | CAH | H21 | 180.0° | 179.8° |
CAX | CAI | CAH | CAL | 0.9° | 0.4° |
CAX | CAI | CAH | H20 | 179.1° | 179.8° |
CAG | CAF | CAK | H17 | 180.0° | 179.9° |
CAG | CAF | CAK | CBA | 7.9° | 0.0° |
CAF | CAG | CAM | H15 | 179.0° | 179.9° |
CAG | CAF | CAK | H18 | 172.0° | 180.0° |
CBC | CBA | CAK | CAF | 7.4° | 0.1° |
CBC | CBA | CAK | CAL | 174.1° | 180.0° |
CBC | CBA | CAL | CAH | 2.4° | 0.0° |
CBA | CBC | CAM | H15 | 178.7° | 180.0° |
CBC | CBA | CAK | H18 | 172.5° | 180.0° |
CBC | CBA | CAL | H19 | 177.6° | 179.9° |
CAI | CAH | CAL | CBA | 1.4° | 0.2° |
CAI | CAH | CAL | H20 | 180.0° | 179.8° |
CAI | CAH | CAL | H19 | 178.6° | 179.9° |
CAF | CAK | CBA | H18 | 180.0° | 179.9° |
CAF | CAK | CBA | CAL | 178.5° | 179.9° |
CAK | CAF | CAG | H16 | 176.5° | 179.9° |
CAK | CBA | CAL | CAH | 176.6° | 180.0° |
CBA | CAK | CAF | H17 | 172.1° | 179.9° |
CAK | CBA | CAL | H19 | 3.4° | 0.1° |
CBA | CAL | CAH | H19 | 180.0° | 179.9° |
CAL | CBA | CAK | H18 | 1.6° | 0.0° |
CBA | CAL | CAH | H20 | 178.6° | 180.0° |
CAL | CAH | CAI | H21 | 179.1° | 179.7° |
H1 | CAA | H2 | H3 | 120.0° | 119.9° |
H7 | CAJ | CAN | H8 | 1.3° | 0.0° |
H9 | CAR | CAP | H11 | 68.0° | NaN° |
H9 | CAR | CAP | H12 | 50.7° | 60.0° |
H10 | CAR | CAP | H11 | 172.5° | 60.0° |
H10 | CAR | CAP | H12 | 68.7° | 180.0° |
H11 | CAP | CAQ | H13 | 69.5° | 180.0° |
H11 | CAP | CAQ | H14 | 49.5° | 60.0° |
H12 | CAP | CAQ | H13 | 171.7° | 60.0° |
H12 | CAP | CAQ | H14 | 69.3° | 180.0° |
H15 | CAM | CAG | H16 | 1.0° | 0.1° |
H16 | CAG | CAF | H17 | 3.5° | 0.2° |
H17 | CAF | CAK | H18 | 7.9° | 0.0° |
H19 | CAL | CAH | H20 | 1.4° | 0.1° |
H20 | CAH | CAI | H21 | 1.0° | 0.0° |